#------------------------------------------------------------------------------ #$Date: 2020-08-02 05:22:13 +0300 (Sun, 02 Aug 2020) $ #$Revision: 254738 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704993.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7704993 loop_ _publ_author_name 'Samie, Ali' 'Salimi, Alireza' 'Garrison, Jered C.' _publ_section_title ; Coordination Chemistry of Mercury (II) Halide complexes: A Combined Experimental, Theoretical and (ICSD & CSD) Database study on the Relationship between Inorganic and Organic Units ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT01541E _journal_year 2020 _chemical_formula_sum 'C30 H20 Cl2 Hg N4 O4' _chemical_formula_weight 771.99 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-07-13 deposited with the CCDC. 2020-07-31 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 103.8640(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 34.2446(4) _cell_length_b 5.66170(10) _cell_length_c 14.1129(2) _cell_measurement_reflns_used 17215 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 76.0240 _cell_measurement_theta_min 5.2640 _cell_volume 2656.53(7) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_molecular_graphics 'ORTEP-3 for windows (Farrugia, 2012)' _computing_publication_material 'WinGx (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2005)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.2603 _diffrn_detector_type Onyx _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Onyx, Ultra' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0407 _diffrn_reflns_av_unetI/netI 0.0210 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 20170 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.985 _diffrn_reflns_theta_min 5.322 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'Enhance Ultra (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 12.633 _exptl_absorpt_correction_T_max 0.5242 _exptl_absorpt_correction_T_min 0.4820 _exptl_absorpt_correction_type sphere _exptl_absorpt_process_details ; Interpolation using Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3 for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959) p.302; Table 5.3.6 B for muR in the range 2.6-10.0. The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975) A31,146-148) is used with some modification. ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_density_diffrn 1.930 _exptl_crystal_description block _exptl_crystal_F_000 1496 _exptl_crystal_size_max 0.1000 _exptl_crystal_size_mid 0.0400 _exptl_crystal_size_min 0.0400 _exptl_crystal_size_rad 0.0400 _refine_diff_density_max 0.626 _refine_diff_density_min -0.973 _refine_diff_density_rms 0.132 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.097 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 186 _refine_ls_number_reflns 2682 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.097 _refine_ls_R_factor_all 0.0239 _refine_ls_R_factor_gt 0.0229 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+5.8980P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0570 _refine_ls_wR_factor_ref 0.0575 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2651 _reflns_number_total 2682 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt01541e2.cif _cod_data_source_block shelx10 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7704993 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _exptl_absorpt_correction_t_ave 0.5029 _shelx_res_file ; TITL IRAN_AS11_REDO in Ia shelx.res created by SHELXL-2018/3 at 23:40:14 on 09-Jul-2020 CELL 1.54184 34.2446 5.6617 14.1129 90.000 103.864 90.000 ZERR 4.00 0.0004 0.0001 0.0002 0.000 0.001 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O CL HG UNIT 120 80 16 16 8 4 MERG 2 OMIT -2.00 148.00 OMIT 2 0 16 OMIT -27 3 14 OMIT -35 3 10 OMIT 2 4 14 OMIT 11 1 15 OMIT -42 0 8 OMIT -35 3 9 OMIT -37 3 7 FMAP 2 PLAN 20 ACTA BOND BOND $H CONF LIST 4 L.S. 20 TEMP -173.00 WGHT 0.037000 5.898000 FVAR 1.67721 C3 1 0.365350 -0.276119 0.394857 11.00000 0.01588 0.01530 = 0.02316 0.00356 0.00436 0.00041 AFIX 43 H3 2 0.384182 -0.384791 0.431544 11.00000 -1.20000 AFIX 0 N1 3 0.454015 0.222207 0.774709 11.00000 0.01494 0.02130 = 0.01547 -0.00185 0.00366 -0.00140 MOLE 1 HG1 6 0.500000 0.541134 0.750000 10.50000 0.01425 0.01656 = 0.01541 0.00000 0.00258 0.00000 CL1 5 0.532049 0.618501 0.912954 11.00000 0.01976 0.02780 = 0.01701 -0.00587 0.00244 -0.00182 O2B 4 0.375929 -0.005835 0.533687 11.00000 0.01947 0.01605 = 0.01589 0.00046 -0.00033 -0.00394 C12 1 0.405436 -0.062431 0.698732 11.00000 0.01219 0.01521 = 0.02044 0.00042 0.00584 0.00185 C10 1 0.309414 0.051190 0.289188 11.00000 0.01385 0.01444 = 0.01955 0.00060 0.00747 -0.00233 N2 3 0.409862 -0.191105 0.779935 11.00000 0.01807 0.01766 = 0.01901 0.00176 0.00607 0.00109 O1 4 0.360593 -0.344676 0.602446 11.00000 0.02489 0.02138 = 0.02168 0.00075 0.00292 -0.00893 C2 1 0.354932 -0.068909 0.438863 11.00000 0.01557 0.01879 = 0.01719 0.00028 0.00246 -0.00448 C9 1 0.281135 0.212013 0.233917 11.00000 0.01761 0.01346 = 0.02075 0.00051 0.00726 0.00016 AFIX 43 H9 2 0.274160 0.350739 0.263977 11.00000 -1.20000 AFIX 0 C7 1 0.274207 -0.036049 0.091753 11.00000 0.02285 0.01945 = 0.01578 0.00108 0.00301 -0.00292 AFIX 43 H7 2 0.262271 -0.063379 0.024643 11.00000 -1.20000 AFIX 0 C13 1 0.426742 0.145911 0.696045 11.00000 0.01614 0.02052 = 0.01746 0.00156 0.00374 -0.00166 AFIX 43 H13 2 0.421858 0.235450 0.637451 11.00000 -1.20000 AFIX 0 C14 1 0.458429 0.095292 0.856447 11.00000 0.01630 0.02226 = 0.01579 -0.00257 0.00295 0.00131 AFIX 43 H14 2 0.477314 0.144602 0.913911 11.00000 -1.20000 AFIX 0 C5 1 0.319572 -0.156359 0.243316 11.00000 0.01464 0.01291 = 0.01933 0.00087 0.00784 -0.00226 C6 1 0.301203 -0.194739 0.143036 11.00000 0.02158 0.01511 = 0.01806 -0.00157 0.00845 -0.00190 AFIX 43 H6 2 0.307763 -0.332044 0.111377 11.00000 -1.20000 AFIX 0 C15 1 0.435758 -0.108389 0.858753 11.00000 0.02059 0.02087 = 0.01875 0.00273 0.00622 0.00255 AFIX 43 H15 2 0.438920 -0.190962 0.918715 11.00000 -1.20000 AFIX 0 C11 1 0.377712 -0.159372 0.608071 11.00000 0.01365 0.01847 = 0.01823 0.00086 0.00404 -0.00044 C4 1 0.347887 -0.317696 0.298601 11.00000 0.01686 0.01304 = 0.02403 -0.00159 0.00830 -0.00105 AFIX 43 H4 2 0.354766 -0.456244 0.268260 11.00000 -1.20000 AFIX 0 C1 1 0.328194 0.092381 0.389142 11.00000 0.01642 0.01271 = 0.01917 -0.00100 0.00624 -0.00224 AFIX 43 H1 2 0.322161 0.230852 0.420895 11.00000 -1.20000 AFIX 0 C8 1 0.263874 0.168742 0.137789 11.00000 0.01849 0.01669 = 0.02133 0.00475 0.00461 0.00096 AFIX 43 H8 2 0.244802 0.276884 0.101594 11.00000 -1.20000 AFIX 0 HKLF 4 REM IRAN_AS11_REDO in Ia REM wR2 = 0.0575, GooF = S = 1.097, Restrained GooF = 1.097 for all data REM R1 = 0.0229 for 2651 Fo > 4sig(Fo) and 0.0239 for all 2682 data REM 186 parameters refined using 0 restraints END WGHT 0.0370 5.8803 REM Highest difference peak 0.626, deepest hole -0.973, 1-sigma level 0.132 Q1 1 0.5186 0.6829 0.7327 11.00000 0.05 0.63 Q2 1 0.4495 -0.3650 0.8153 11.00000 0.05 0.55 Q3 1 0.5122 0.7839 0.8804 11.00000 0.05 0.53 Q4 1 0.3892 -0.4014 0.6139 11.00000 0.05 0.51 Q5 1 0.4804 -0.2171 0.8581 11.00000 0.05 0.51 Q6 1 0.4486 0.3854 0.7993 11.00000 0.05 0.50 Q7 1 0.4179 -0.2872 0.7821 11.00000 0.05 0.48 Q8 1 0.5000 0.9335 0.7500 10.50000 0.05 0.47 Q9 1 0.4490 0.4478 0.8223 11.00000 0.05 0.47 Q10 1 0.4397 0.4652 0.7843 11.00000 0.05 0.45 Q11 1 0.5403 0.6232 0.7683 11.00000 0.05 0.45 Q12 1 0.5063 0.5378 0.9200 11.00000 0.05 0.44 Q13 1 0.4683 0.4315 0.8655 11.00000 0.05 0.43 Q14 1 0.4394 0.3646 0.6878 11.00000 0.05 0.41 Q15 1 0.5012 0.4431 0.9000 11.00000 0.05 0.41 Q16 1 0.4582 0.0296 0.5624 11.00000 0.05 0.40 Q17 1 0.4935 0.1870 0.8016 11.00000 0.05 0.39 Q18 1 0.4393 -0.2795 0.6841 11.00000 0.05 0.39 Q19 1 0.4215 0.3623 0.6012 11.00000 0.05 0.39 Q20 1 0.4950 0.7529 0.8797 11.00000 0.05 0.39 ; _shelx_res_checksum 32100 loop_ _space_group_symop_operation_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' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C3 C 0.36535(8) -0.2761(5) 0.3949(2) 0.0182(5) Uani 1 1 d . . . . . H3 H 0.384182 -0.384791 0.431544 0.022 Uiso 1 1 calc R U . . . N1 N 0.45402(7) 0.2222(4) 0.77471(17) 0.0172(5) Uani 1 1 d . . . . . Hg1 Hg 0.500000 0.54113(2) 0.750000 0.01557(7) Uani 1 2 d S T P . . Cl1 Cl 0.53205(2) 0.61850(13) 0.91295(5) 0.02186(15) Uani 1 1 d . . . . . O2B O 0.37593(7) -0.0058(4) 0.53369(16) 0.0179(4) Uani 1 1 d . . . . . C12 C 0.40544(9) -0.0624(5) 0.6987(2) 0.0156(6) Uani 1 1 d . . . . . C10 C 0.30941(9) 0.0512(4) 0.2892(2) 0.0154(6) Uani 1 1 d . . . . . N2 N 0.40986(7) -0.1911(4) 0.77993(18) 0.0180(5) Uani 1 1 d . . . . . O1 O 0.36059(6) -0.3447(4) 0.60245(16) 0.0231(4) Uani 1 1 d . . . . . C2 C 0.35493(9) -0.0689(5) 0.4389(2) 0.0174(6) Uani 1 1 d . . . . . C9 C 0.28114(8) 0.2120(5) 0.2339(2) 0.0168(5) Uani 1 1 d . . . . . H9 H 0.274160 0.350739 0.263977 0.020 Uiso 1 1 calc R U . . . C7 C 0.27421(10) -0.0360(5) 0.0918(2) 0.0196(6) Uani 1 1 d . . . . . H7 H 0.262271 -0.063379 0.024643 0.024 Uiso 1 1 calc R U . . . C13 C 0.42674(8) 0.1459(5) 0.6960(2) 0.0181(5) Uani 1 1 d . . . . . H13 H 0.421858 0.235450 0.637451 0.022 Uiso 1 1 calc R U . . . C14 C 0.45843(9) 0.0953(6) 0.8564(2) 0.0183(5) Uani 1 1 d . . . . . H14 H 0.477314 0.144602 0.913911 0.022 Uiso 1 1 calc R U . . . C5 C 0.31957(8) -0.1564(5) 0.2433(2) 0.0150(5) Uani 1 1 d . . . . . C6 C 0.30120(8) -0.1947(5) 0.1430(2) 0.0176(5) Uani 1 1 d . . . . . H6 H 0.307763 -0.332044 0.111377 0.021 Uiso 1 1 calc R U . . . C15 C 0.43576(9) -0.1084(6) 0.8588(2) 0.0198(5) Uani 1 1 d . . . . . H15 H 0.438920 -0.190962 0.918715 0.024 Uiso 1 1 calc R U . . . C11 C 0.37771(8) -0.1594(5) 0.6081(2) 0.0167(5) Uani 1 1 d . . . . . C4 C 0.34789(8) -0.3177(5) 0.2986(2) 0.0174(5) Uani 1 1 d . . . . . H4 H 0.354766 -0.456244 0.268260 0.021 Uiso 1 1 calc R U . . . C1 C 0.32819(8) 0.0924(5) 0.3891(2) 0.0158(5) Uani 1 1 d . . . . . H1 H 0.322161 0.230852 0.420895 0.019 Uiso 1 1 calc R U . . . C8 C 0.26387(8) 0.1687(5) 0.1378(2) 0.0189(5) Uani 1 1 d . . . . . H8 H 0.244802 0.276884 0.101594 0.023 Uiso 1 1 calc R U . . . 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 C3 0.0159(12) 0.0153(12) 0.0232(14) 0.0036(11) 0.0044(11) 0.0004(10) N1 0.0149(10) 0.0213(11) 0.0155(11) -0.0018(9) 0.0037(9) -0.0014(9) Hg1 0.01425(10) 0.01656(11) 0.01541(11) 0.000 0.00258(7) 0.000 Cl1 0.0198(3) 0.0278(3) 0.0170(3) -0.0059(3) 0.0024(3) -0.0018(3) O2B 0.0195(11) 0.0160(8) 0.0159(11) 0.0005(8) -0.0003(9) -0.0039(8) C12 0.0122(13) 0.0152(13) 0.0204(15) 0.0004(10) 0.0058(11) 0.0019(10) C10 0.0138(13) 0.0144(14) 0.0195(15) 0.0006(10) 0.0075(12) -0.0023(9) N2 0.0181(11) 0.0177(11) 0.0190(12) 0.0018(9) 0.0061(9) 0.0011(9) O1 0.0249(10) 0.0214(10) 0.0217(10) 0.0007(8) 0.0029(8) -0.0089(8) C2 0.0156(13) 0.0188(13) 0.0172(14) 0.0003(10) 0.0025(11) -0.0045(10) C9 0.0176(12) 0.0135(12) 0.0207(13) 0.0005(10) 0.0073(11) 0.0002(10) C7 0.0229(16) 0.0194(15) 0.0158(15) 0.0011(10) 0.0030(12) -0.0029(10) C13 0.0161(13) 0.0205(14) 0.0175(13) 0.0016(11) 0.0037(11) -0.0017(11) C14 0.0163(13) 0.0223(12) 0.0158(13) -0.0026(12) 0.0030(11) 0.0013(11) C5 0.0146(12) 0.0129(12) 0.0193(13) 0.0009(10) 0.0078(10) -0.0023(10) C6 0.0216(13) 0.0151(12) 0.0181(13) -0.0016(10) 0.0085(11) -0.0019(10) C15 0.0206(14) 0.0209(13) 0.0188(14) 0.0027(12) 0.0062(11) 0.0026(12) C11 0.0137(12) 0.0185(13) 0.0182(14) 0.0009(10) 0.0040(10) -0.0004(10) C4 0.0169(12) 0.0130(11) 0.0240(14) -0.0016(11) 0.0083(11) -0.0011(10) C1 0.0164(13) 0.0127(10) 0.0192(14) -0.0010(11) 0.0062(11) -0.0022(11) C8 0.0185(13) 0.0167(12) 0.0213(14) 0.0047(11) 0.0046(11) 0.0010(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C4 C3 C2 118.9(3) . . ? C4 C3 H3 120.5 . . ? C2 C3 H3 120.5 . . ? C14 N1 C13 117.0(3) . . ? C14 N1 Hg1 124.73(19) . . ? C13 N1 Hg1 117.34(18) . . ? Cl1 Hg1 Cl1 158.42(4) . 2_656 ? Cl1 Hg1 N1 96.35(6) . 2_656 ? Cl1 Hg1 N1 99.35(6) 2_656 2_656 ? Cl1 Hg1 N1 99.35(6) . . ? Cl1 Hg1 N1 96.35(6) 2_656 . ? N1 Hg1 N1 86.29(11) 2_656 . ? C11 O2B C2 119.6(2) . . ? N2 C12 C13 122.2(3) . . ? N2 C12 C11 116.7(2) . . ? C13 C12 C11 121.0(3) . . ? C9 C10 C1 121.8(2) . . ? C9 C10 C5 119.2(3) . . ? C1 C10 C5 119.0(3) . . ? C15 N2 C12 116.2(3) . . ? C1 C2 O2B 116.6(3) . . ? C1 C2 C3 122.6(3) . . ? O2B C2 C3 120.3(3) . . ? C8 C9 C10 120.5(3) . . ? C8 C9 H9 119.8 . . ? C10 C9 H9 119.8 . . ? C6 C7 C8 120.5(3) . . ? C6 C7 H7 119.7 . . ? C8 C7 H7 119.7 . . ? N1 C13 C12 121.1(3) . . ? N1 C13 H13 119.5 . . ? C12 C13 H13 119.5 . . ? N1 C14 C15 121.1(3) . . ? N1 C14 H14 119.5 . . ? C15 C14 H14 119.5 . . ? C6 C5 C4 122.0(2) . . ? C6 C5 C10 118.7(3) . . ? C4 C5 C10 119.3(3) . . ? C7 C6 C5 120.6(3) . . ? C7 C6 H6 119.7 . . ? C5 C6 H6 119.7 . . ? N2 C15 C14 122.3(3) . . ? N2 C15 H15 118.8 . . ? C14 C15 H15 118.8 . . ? O1 C11 O2B 125.6(3) . . ? O1 C11 C12 125.2(3) . . ? O2B C11 C12 109.1(2) . . ? C3 C4 C5 120.9(3) . . ? C3 C4 H4 119.6 . . ? C5 C4 H4 119.6 . . ? C2 C1 C10 119.3(3) . . ? C2 C1 H1 120.4 . . ? C10 C1 H1 120.4 . . ? C9 C8 C7 120.4(3) . . ? C9 C8 H8 119.8 . . ? C7 C8 H8 119.8 . . ? 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 C3 C4 1.367(4) . ? C3 C2 1.413(4) . ? C3 H3 0.9500 . ? N1 C14 1.337(4) . ? N1 C13 1.340(4) . ? N1 Hg1 2.475(2) . ? Hg1 Cl1 2.3400(7) . ? Hg1 Cl1 2.3401(7) 2_656 ? O2B C11 1.353(4) . ? O2B C2 1.405(4) . ? C12 N2 1.336(4) . ? C12 C13 1.392(4) . ? C12 C11 1.503(4) . ? C10 C9 1.419(4) . ? C10 C1 1.422(4) . ? C10 C5 1.424(4) . ? N2 C15 1.331(4) . ? O1 C11 1.195(4) . ? C2 C1 1.363(4) . ? C9 C8 1.366(4) . ? C9 H9 0.9500 . ? C7 C6 1.366(4) . ? C7 C8 1.415(4) . ? C7 H7 0.9500 . ? C13 H13 0.9500 . ? C14 C15 1.395(4) . ? C14 H14 0.9500 . ? C5 C6 1.421(4) . ? C5 C4 1.422(4) . ? C6 H6 0.9500 . ? C15 H15 0.9500 . ? C4 H4 0.9500 . ? C1 H1 0.9500 . ? C8 H8 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C13 C12 N2 C15 0.3(4) . . . . ? C11 C12 N2 C15 177.3(2) . . . . ? C11 O2B C2 C1 130.9(3) . . . . ? C11 O2B C2 C3 -56.9(4) . . . . ? C4 C3 C2 C1 -0.2(4) . . . . ? C4 C3 C2 O2B -172.0(3) . . . . ? C1 C10 C9 C8 179.4(3) . . . . ? C5 C10 C9 C8 -0.1(4) . . . . ? C14 N1 C13 C12 -2.9(4) . . . . ? Hg1 N1 C13 C12 166.6(2) . . . . ? N2 C12 C13 N1 2.6(4) . . . . ? C11 C12 C13 N1 -174.3(2) . . . . ? C13 N1 C14 C15 0.5(4) . . . . ? Hg1 N1 C14 C15 -168.1(2) . . . . ? C9 C10 C5 C6 0.5(4) . . . . ? C1 C10 C5 C6 -179.0(2) . . . . ? C9 C10 C5 C4 -180.0(2) . . . . ? C1 C10 C5 C4 0.5(4) . . . . ? C8 C7 C6 C5 -0.4(4) . . . . ? C4 C5 C6 C7 -179.8(3) . . . . ? C10 C5 C6 C7 -0.3(4) . . . . ? C12 N2 C15 C14 -2.7(4) . . . . ? N1 C14 C15 N2 2.4(5) . . . . ? C2 O2B C11 O1 -5.0(4) . . . . ? C2 O2B C11 C12 173.7(2) . . . . ? N2 C12 C11 O1 -2.7(4) . . . . ? C13 C12 C11 O1 174.4(3) . . . . ? N2 C12 C11 O2B 178.6(2) . . . . ? C13 C12 C11 O2B -4.4(4) . . . . ? C2 C3 C4 C5 -0.2(4) . . . . ? C6 C5 C4 C3 179.6(2) . . . . ? C10 C5 C4 C3 0.1(4) . . . . ? O2B C2 C1 C10 172.9(2) . . . . ? C3 C2 C1 C10 0.8(4) . . . . ? C9 C10 C1 C2 179.6(3) . . . . ? C5 C10 C1 C2 -0.9(4) . . . . ? C10 C9 C8 C7 -0.5(4) . . . . ? C6 C7 C8 C9 0.8(5) . . . . ?