# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 182 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Anne McNeil' _publ_contact_author_name 'Anne McNeil' _publ_contact_author_email AJMCNEIL@UMICH.EDU _publ_section_title ; Streamlined Approach to a New Gelator: >From Solid-State Interactions to Mercury-induced Gelation ; # Attachment 'kk92a1.cif' data_kk92a _database_code_depnum_ccdc_archive 'CCDC 764184' #TrackingRef 'kk92a1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H12 Cl2 Hg N4 O2' _chemical_formula_sum 'C16 H12 Cl2 Hg N4 O2' _chemical_formula_weight 563.79 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 3.7754(2) _cell_length_b 8.6500(5) _cell_length_c 12.9601(7) _cell_angle_alpha 94.210(2) _cell_angle_beta 92.222(2) _cell_angle_gamma 98.569(2) _cell_volume 416.86(4) _cell_formula_units_Z 1 _cell_measurement_temperature 85(2) _cell_measurement_reflns_used 9861 _cell_measurement_theta_min 2.39 _cell_measurement_theta_max 29.52 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.246 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 266 _exptl_absorpt_coefficient_mu 9.569 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1258 _exptl_absorpt_correction_T_max 0.4479 _exptl_absorpt_process_details ; Blessing, R. Acta Cryst. (1995) A51 33-38. Sheldrick, G. SADABS (Version 2008/1) Bruker AXS area detector absorption and other corrections, University of Gottingen, Germany 2008. ; _exptl_special_details ; 2085 frames x 5 sec. @ 5.055 cm; 1.50 deg. rotations in omega & phi ; _diffrn_ambient_temperature 85(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 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18315 _diffrn_reflns_av_R_equivalents 0.0739 _diffrn_reflns_av_sigmaI/netI 0.0379 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_h_max 5 _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 1.58 _diffrn_reflns_theta_max 29.52 _reflns_number_total 2315 _reflns_number_gt 2308 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART-APEX' _computing_cell_refinement 'Bruker SMART' _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^)+(0.0992P)^2^+3.7686P] 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 2315 _refine_ls_number_parameters 115 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0600 _refine_ls_R_factor_gt 0.0596 _refine_ls_wR_factor_ref 0.1677 _refine_ls_wR_factor_gt 0.1670 _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 Cl1 Cl 0.9468(3) 0.71267(13) 0.55034(9) 0.0174(2) Uani 1 1 d . . . Hg1 Hg 0.5000 0.5000 0.5000 0.01712(5) Uani 1 2 d S . . O1 O 0.9013(11) 0.3561(4) 0.0886(3) 0.0214(8) Uani 1 1 d . . . N1 N 0.5544(12) 0.5687(5) 0.2980(3) 0.0178(9) Uani 1 1 d . . . N2 N 0.7790(11) 0.6073(5) 0.0986(3) 0.0169(9) Uani 1 1 d . . . H2 H 0.8459 0.6199 0.0350 0.020 Uiso 1 1 calc R . . C1 C 0.6565(13) 0.4544(6) 0.2419(4) 0.0171(10) Uani 1 1 d . . . H1A H 0.6459 0.3560 0.2706 0.020 Uiso 1 1 calc R . . C2 C 0.7874(13) 0.4667(6) 0.1372(4) 0.0178(10) Uani 1 1 d . . . C3 C 0.6684(13) 0.7328(6) 0.1555(3) 0.0158(9) Uani 1 1 d . . . C4 C 0.6713(14) 0.8781(6) 0.1130(4) 0.0196(10) Uani 1 1 d . . . H4A H 0.7434 0.8919 0.0444 0.024 Uiso 1 1 calc R . . C5 C 0.5676(15) 0.9993(6) 0.1729(4) 0.0219(11) Uani 1 1 d . . . H5A H 0.5686 1.0980 0.1450 0.026 Uiso 1 1 calc R . . C6 C 0.4602(15) 0.9812(6) 0.2742(4) 0.0225(11) Uani 1 1 d . . . H6A H 0.3921 1.0673 0.3143 0.027 Uiso 1 1 calc R . . C7 C 0.4533(13) 0.8394(6) 0.3154(4) 0.0192(10) Uani 1 1 d . . . H7A H 0.3766 0.8266 0.3836 0.023 Uiso 1 1 calc R . . C8 C 0.5602(12) 0.7133(5) 0.2564(4) 0.0150(9) 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 Cl1 0.0213(4) 0.0188(4) 0.0125(4) 0.0012(3) 0.0020(3) 0.0040(3) Hg1 0.01973(10) 0.02173(11) 0.01027(9) 0.00030(8) 0.00264(7) 0.00436(8) O1 0.0332(17) 0.0208(15) 0.0120(14) 0.0014(12) 0.0071(13) 0.0083(13) N1 0.0222(17) 0.0204(17) 0.0108(16) 0.0012(13) 0.0036(13) 0.0021(14) N2 0.0226(17) 0.0204(17) 0.0081(15) 0.0008(13) 0.0027(13) 0.0038(14) C1 0.0230(18) 0.0200(19) 0.0095(17) 0.0034(14) 0.0036(15) 0.0056(15) C2 0.0219(19) 0.023(2) 0.0084(17) 0.0026(15) 0.0020(15) 0.0036(16) C3 0.0218(18) 0.0181(18) 0.0082(17) 0.0007(14) 0.0023(14) 0.0048(15) C4 0.028(2) 0.0185(19) 0.0135(19) 0.0055(15) 0.0021(16) 0.0035(16) C5 0.033(2) 0.0164(19) 0.016(2) 0.0004(16) 0.0010(18) 0.0047(17) C6 0.030(2) 0.023(2) 0.016(2) -0.0020(17) 0.0031(17) 0.0077(17) C7 0.0240(19) 0.023(2) 0.0116(18) -0.0026(16) 0.0026(15) 0.0073(16) C8 0.0214(18) 0.0135(17) 0.0107(17) 0.0010(14) 0.0028(14) 0.0046(14) _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 Cl1 Hg1 2.3387(11) . ? Hg1 Cl1 2.3387(11) 2_666 ? Hg1 N1 2.735(4) 2_666 ? Hg1 N1 2.735(4) . ? O1 C2 1.246(6) . ? N1 C1 1.297(7) . ? N1 C8 1.396(6) . ? N2 C2 1.353(7) . ? N2 C3 1.392(6) . ? C1 C2 1.468(7) . ? C3 C8 1.400(6) . ? C3 C4 1.408(7) . ? C4 C5 1.372(7) . ? C5 C6 1.402(8) . ? C6 C7 1.370(8) . ? C7 C8 1.404(7) . ? 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 Cl1 Hg1 Cl1 180.0 . 2_666 ? Cl1 Hg1 N1 90.15(9) . 2_666 ? Cl1 Hg1 N1 89.85(9) 2_666 2_666 ? Cl1 Hg1 N1 89.85(9) . . ? Cl1 Hg1 N1 90.15(9) 2_666 . ? N1 Hg1 N1 180.000(1) 2_666 . ? C1 N1 C8 118.7(4) . . ? C1 N1 Hg1 111.1(3) . . ? C8 N1 Hg1 128.7(3) . . ? C2 N2 C3 122.5(4) . . ? N1 C1 C2 124.5(5) . . ? O1 C2 N2 122.9(4) . . ? O1 C2 C1 122.1(5) . . ? N2 C2 C1 114.9(4) . . ? N2 C3 C8 119.0(4) . . ? N2 C3 C4 120.5(4) . . ? C8 C3 C4 120.4(4) . . ? C5 C4 C3 118.4(5) . . ? C4 C5 C6 121.6(5) . . ? C7 C6 C5 120.1(5) . . ? C6 C7 C8 119.7(5) . . ? N1 C8 C3 120.3(4) . . ? N1 C8 C7 120.0(4) . . ? C3 C8 C7 119.7(4) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N2 H2 O1 0.88 1.91 2.769(6) 166.6 2_765 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 29.52 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 4.295 _refine_diff_density_min -4.155 _refine_diff_density_rms 0.495 # Attachment 'kk105b1.cif' data_kk105b _database_code_depnum_ccdc_archive 'CCDC 764185' #TrackingRef 'kk105b1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C16 H10 Hg N4 O2' _chemical_formula_sum 'C16 H10 Hg N4 O2' _chemical_formula_weight 490.87 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' 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 4.5549(6) _cell_length_b 7.5368(10) _cell_length_c 10.6347(14) _cell_angle_alpha 106.904(2) _cell_angle_beta 96.962(2) _cell_angle_gamma 94.240(2) _cell_volume 344.43(8) _cell_formula_units_Z 1 _cell_measurement_temperature 85(2) _cell_measurement_reflns_used 9871 _cell_measurement_theta_min 2.84 _cell_measurement_theta_max 28.62 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.367 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 230 _exptl_absorpt_coefficient_mu 11.188 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1829 _exptl_absorpt_correction_T_max 0.7301 _exptl_absorpt_process_details ; Blessing, R. Acta Cryst. (1995) A51 33-38. Sheldrick, G. SADABS (Version 2008/1) Bruker AXS area detector absorption and other corrections, University of Gottingen, Germany 2008. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 85(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 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17188 _diffrn_reflns_av_R_equivalents 0.0468 _diffrn_reflns_av_sigmaI/netI 0.0241 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.02 _diffrn_reflns_theta_max 29.63 _reflns_number_total 1952 _reflns_number_gt 1952 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART-APEX' _computing_cell_refinement 'Bruker SMART' _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^)+(0.0596P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1952 _refine_ls_number_parameters 106 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0320 _refine_ls_R_factor_gt 0.0320 _refine_ls_wR_factor_ref 0.0777 _refine_ls_wR_factor_gt 0.0777 _refine_ls_goodness_of_fit_ref 1.168 _refine_ls_restrained_S_all 1.168 _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 0.5000 0.0000 0.5000 0.01502(9) Uani 1 2 d S . . O1 O 0.9377(8) -0.1403(5) 0.3308(4) 0.0194(7) Uani 1 1 d . . . N1 N 0.6177(9) 0.0801(6) 0.3440(4) 0.0151(7) Uani 1 1 d . . . N2 N 0.7592(9) 0.1201(6) 0.1042(4) 0.0179(7) Uani 1 1 d . . . C1 C 0.8159(10) -0.0262(6) 0.2811(5) 0.0160(8) Uani 1 1 d . . . C2 C 0.8739(10) -0.0010(7) 0.1549(5) 0.0164(8) Uani 1 1 d . . . H2B H 1.0038 -0.0783 0.1068 0.020 Uiso 1 1 calc R . . C3 C 0.5757(10) 0.2364(7) 0.1769(5) 0.0159(8) Uani 1 1 d . . . C4 C 0.4623(12) 0.3756(7) 0.1280(5) 0.0206(9) Uani 1 1 d . . . H4A H 0.5091 0.3876 0.0460 0.025 Uiso 1 1 calc R . . C5 C 0.2827(12) 0.4954(7) 0.1987(6) 0.0227(9) Uani 1 1 d . . . H5A H 0.2092 0.5907 0.1658 0.027 Uiso 1 1 calc R . . C6 C 0.2091(11) 0.4767(7) 0.3182(5) 0.0191(9) Uani 1 1 d . . . H6A H 0.0854 0.5590 0.3664 0.023 Uiso 1 1 calc R . . C7 C 0.3168(10) 0.3371(6) 0.3669(5) 0.0160(8) Uani 1 1 d . . . H7A H 0.2648 0.3237 0.4478 0.019 Uiso 1 1 calc R . . C8 C 0.5010(10) 0.2173(6) 0.2967(5) 0.0142(7) 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 0.01549(13) 0.01784(13) 0.01717(13) 0.01030(9) 0.00862(8) 0.00577(8) O1 0.0204(16) 0.0188(15) 0.0243(17) 0.0110(13) 0.0084(13) 0.0084(13) N1 0.0155(16) 0.0185(16) 0.0174(17) 0.0117(14) 0.0088(14) 0.0048(14) N2 0.0184(17) 0.0221(18) 0.0164(18) 0.0079(15) 0.0076(14) 0.0059(15) C1 0.0153(18) 0.0154(18) 0.019(2) 0.0071(16) 0.0048(16) 0.0029(15) C2 0.0158(18) 0.0192(19) 0.0156(19) 0.0057(15) 0.0057(15) 0.0040(15) C3 0.0165(18) 0.0184(19) 0.017(2) 0.0098(16) 0.0085(16) 0.0043(15) C4 0.023(2) 0.024(2) 0.021(2) 0.0141(18) 0.0083(18) 0.0068(18) C5 0.025(2) 0.020(2) 0.030(3) 0.0138(19) 0.0087(19) 0.0090(18) C6 0.018(2) 0.0161(18) 0.024(2) 0.0063(17) 0.0056(17) 0.0055(16) C7 0.0163(18) 0.0168(18) 0.018(2) 0.0070(15) 0.0070(15) 0.0040(15) C8 0.0133(17) 0.0148(17) 0.0169(19) 0.0068(15) 0.0054(15) 0.0028(14) _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 2.038(4) . ? Hg1 N1 2.038(4) 2_656 ? O1 C1 1.261(6) . ? N1 C1 1.359(6) . ? N1 C8 1.386(6) . ? N2 C2 1.298(6) . ? N2 C3 1.391(6) . ? C1 C2 1.460(7) . ? C3 C8 1.402(6) . ? C3 C4 1.404(7) . ? C4 C5 1.383(7) . ? C5 C6 1.396(8) . ? C6 C7 1.395(7) . ? C7 C8 1.396(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 N1 Hg1 N1 179.999(1) . 2_656 ? C1 N1 C8 121.2(4) . . ? C1 N1 Hg1 112.5(3) . . ? C8 N1 Hg1 126.2(3) . . ? C2 N2 C3 117.6(4) . . ? O1 C1 N1 120.5(4) . . ? O1 C1 C2 123.2(4) . . ? N1 C1 C2 116.3(4) . . ? N2 C2 C1 124.2(4) . . ? N2 C3 C8 121.7(4) . . ? N2 C3 C4 118.8(4) . . ? C8 C3 C4 119.5(4) . . ? C5 C4 C3 120.3(5) . . ? C4 C5 C6 120.1(5) . . ? C7 C6 C5 120.1(5) . . ? C6 C7 C8 120.0(4) . . ? N1 C8 C7 121.4(4) . . ? N1 C8 C3 118.6(4) . . ? C7 C8 C3 119.9(4) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 29.63 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 4.076 _refine_diff_density_min -2.093 _refine_diff_density_rms 0.289