#------------------------------------------------------------------------------ #$Date: 2020-08-02 05:22:13 +0300 (Sun, 02 Aug 2020) $ #$Revision: 254738 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704986.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_7704986 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_moiety 'C32 H22 Cl2 Hg N2 O4' _chemical_formula_sum 'C32 H22 Cl2 Hg N2 O4' _chemical_formula_weight 770.00 _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 104.1520(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 34.7593(4) _cell_length_b 5.83170(10) _cell_length_c 13.85880(10) _cell_measurement_reflns_used 17770 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 75.7990 _cell_measurement_theta_min 5.2280 _cell_volume 2724.00(6) _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 1.000 _diffrn_measured_fraction_theta_max 0.997 _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 0.0414 _diffrn_reflns_av_unetI/netI 0.0204 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_h_min -39 _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 20853 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.968 _diffrn_reflns_theta_min 5.249 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'Enhance Ultra (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 12.296 _exptl_absorpt_correction_T_max 0.2794 _exptl_absorpt_correction_T_min 0.1872 _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 1.878 _exptl_crystal_description block _exptl_crystal_F_000 1496 _exptl_crystal_size_max 0.1000 _exptl_crystal_size_mid 0.1000 _exptl_crystal_size_min 0.0500 _exptl_crystal_size_rad 0.1000 _refine_diff_density_max 0.479 _refine_diff_density_min -0.886 _refine_diff_density_rms 0.117 _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 2764 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.097 _refine_ls_R_factor_all 0.0230 _refine_ls_R_factor_gt 0.0225 _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^)+(0.0383P)^2^+3.0250P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0562 _refine_ls_wR_factor_ref 0.0565 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2721 _reflns_number_total 2764 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt01541e2.cif _cod_data_source_block shelx4 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7704986 _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 0.2363 _shelx_res_file ; TITL iran_as9 in P 1 shelx.res created by SHELXL-2018/3 at 22:40:23 on 09-Jul-2020 CELL 1.54184 34.7593 5.8317 13.8588 90.000 104.152 90.000 ZERR 4.00 0.0004 0.0001 0.0001 0.000 0.001 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H CL HG O N UNIT 128 88 8 4 16 8 MERG 2 OMIT -2.00 148.00 FMAP 2 PLAN 20 ACTA BOND BOND $H CONF LIST 4 L.S. 20 TEMP -173.00 WGHT 0.038300 3.025000 FVAR 1.68838 MOLE 1 HG1 4 0.500000 0.528597 0.250000 10.50000 0.02007 0.02317 = 0.01950 0.00000 0.00227 0.00000 CL1 3 0.464161 0.608482 0.086533 11.00000 0.02500 0.03284 = 0.02135 0.00578 0.00281 0.00255 O2B 5 0.624613 -0.000546 0.460490 11.00000 0.02414 0.02370 = 0.01977 -0.00004 -0.00155 0.00418 O1 5 0.639820 -0.322554 0.385590 11.00000 0.02761 0.02779 = 0.02594 -0.00001 0.00391 0.00766 C12 1 0.593218 -0.054042 0.292813 11.00000 0.01660 0.02332 = 0.02373 0.00091 0.00455 -0.00094 C7 1 0.727804 -0.035796 0.909167 11.00000 0.03012 0.02441 = 0.01910 -0.00041 0.00312 0.00199 AFIX 43 H7 2 0.739916 -0.063527 0.977381 11.00000 -1.20000 AFIX 0 C10 1 0.691714 0.053931 0.708433 11.00000 0.02072 0.01898 = 0.01940 -0.00136 0.00740 0.00173 C9 1 0.719190 0.211469 0.765486 11.00000 0.02090 0.01908 = 0.02393 -0.00041 0.00737 0.00037 AFIX 43 H9 2 0.725245 0.349257 0.735728 11.00000 -1.20000 AFIX 0 C15 1 0.557643 -0.091825 0.122487 11.00000 0.02361 0.03282 = 0.02060 -0.00468 0.00488 -0.00137 AFIX 43 H15 2 0.552427 -0.169571 0.060401 11.00000 -1.20000 AFIX 0 C13 1 0.572095 0.147371 0.297128 11.00000 0.02314 0.02563 = 0.01979 -0.00088 0.00302 0.00144 AFIX 43 H13 2 0.577449 0.231619 0.357617 11.00000 -1.20000 AFIX 0 N1 6 0.544480 0.226507 0.218930 11.00000 0.02315 0.02602 = 0.02055 0.00162 0.00363 0.00193 C2 1 0.646459 -0.064092 0.555570 11.00000 0.02093 0.02305 = 0.01825 0.00024 0.00195 0.00411 C4 1 0.656164 -0.312473 0.696865 11.00000 0.02252 0.02048 = 0.02557 0.00290 0.00496 0.00103 AFIX 43 H4 2 0.650681 -0.451280 0.726810 11.00000 -1.20000 AFIX 0 C6 1 0.701554 -0.191590 0.856147 11.00000 0.02412 0.02127 = 0.02225 0.00168 0.00606 0.00188 AFIX 43 H6 2 0.695626 -0.327043 0.887757 11.00000 -1.20000 AFIX 0 C5 1 0.683102 -0.152506 0.754285 11.00000 0.01899 0.01919 = 0.02237 0.00035 0.00765 0.00110 C3 1 0.637974 -0.270665 0.599376 11.00000 0.02064 0.02307 = 0.02535 -0.00241 0.00232 -0.00043 AFIX 43 H3 2 0.619931 -0.378685 0.561716 11.00000 -1.20000 AFIX 0 C11 1 0.622000 -0.145186 0.382482 11.00000 0.02063 0.02526 = 0.02040 -0.00001 0.00431 0.00016 C8 1 0.737042 0.166442 0.863088 11.00000 0.02299 0.02068 = 0.02520 -0.00543 0.00440 -0.00154 AFIX 43 H8 2 0.755784 0.271801 0.900191 11.00000 -1.20000 AFIX 0 C16 1 0.585546 -0.174994 0.203771 11.00000 0.02131 0.02598 = 0.02404 -0.00205 0.00656 0.00218 AFIX 43 H16 2 0.599337 -0.313439 0.198805 11.00000 -1.20000 AFIX 0 C14 1 0.537385 0.108106 0.133619 11.00000 0.02238 0.03046 = 0.01914 0.00253 0.00213 0.00074 AFIX 43 H14 2 0.517668 0.163079 0.078349 11.00000 -1.20000 AFIX 0 C1 1 0.672326 0.095562 0.607167 11.00000 0.02176 0.01939 = 0.02084 0.00179 0.00569 0.00336 AFIX 43 H1 2 0.677288 0.233156 0.575554 11.00000 -1.20000 AFIX 0 HKLF 4 REM iran_as9 in P 1 REM wR2 = 0.0565, GooF = S = 1.097, Restrained GooF = 1.097 for all data REM R1 = 0.0225 for 2721 Fo > 4sig(Fo) and 0.0230 for all 2764 data REM 186 parameters refined using 0 restraints END WGHT 0.0383 3.0250 REM Highest difference peak 0.479, deepest hole -0.886, 1-sigma level 0.117 Q1 1 0.4836 0.8764 0.1835 11.00000 0.05 0.48 Q2 1 0.4720 0.7600 0.1227 11.00000 0.05 0.47 Q3 1 0.4812 0.1977 0.1621 11.00000 0.05 0.46 Q4 1 0.5316 -0.2038 0.1783 11.00000 0.05 0.45 Q5 1 0.4902 0.0334 0.1614 11.00000 0.05 0.44 Q6 1 0.5517 0.4016 0.2018 11.00000 0.05 0.44 Q7 1 0.5096 0.5356 0.3225 11.00000 0.05 0.43 Q8 1 0.4969 0.8869 0.2048 11.00000 0.05 0.43 Q9 1 0.5305 -0.4619 0.1126 11.00000 0.05 0.42 Q10 1 0.5504 -0.4770 0.1655 11.00000 0.05 0.42 Q11 1 0.5615 0.3808 0.3088 11.00000 0.05 0.41 Q12 1 0.4896 0.3582 0.2020 11.00000 0.05 0.39 Q13 1 0.5588 -0.3633 0.2249 11.00000 0.05 0.38 Q14 1 0.5082 0.7028 0.2924 11.00000 0.05 0.37 Q15 1 0.5291 0.2894 0.1670 11.00000 0.05 0.37 Q16 1 0.5686 -0.4644 0.2674 11.00000 0.05 0.37 Q17 1 0.4400 0.6434 0.1641 11.00000 0.05 0.36 Q18 1 0.5381 -0.2995 0.0054 11.00000 0.05 0.36 Q19 1 0.5411 0.3073 0.1783 11.00000 0.05 0.36 Q20 1 0.5625 -0.4891 0.2121 11.00000 0.05 0.35 ; _shelx_res_checksum 5503 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 Hg1 Hg 0.500000 0.52860(2) 0.250000 0.02136(7) Uani 1 2 d S T P . . Cl1 Cl 0.46416(2) 0.60848(12) 0.08653(4) 0.02689(14) Uani 1 1 d . . . . . O2B O 0.62461(7) -0.0005(3) 0.46049(16) 0.0237(4) Uani 1 1 d . . . . . O1 O 0.63982(6) -0.3226(3) 0.38559(14) 0.0276(4) Uani 1 1 d . . . . . C12 C 0.59322(8) -0.0540(5) 0.2928(2) 0.0213(5) Uani 1 1 d . . . . . C7 C 0.72780(10) -0.0358(4) 0.9092(2) 0.0250(6) Uani 1 1 d . . . . . H7 H 0.739916 -0.063527 0.977381 0.030 Uiso 1 1 calc R U . . . C10 C 0.69171(8) 0.0539(4) 0.7084(2) 0.0193(5) Uani 1 1 d . . . . . C9 C 0.71919(7) 0.2115(4) 0.76549(19) 0.0210(5) Uani 1 1 d . . . . . H9 H 0.725245 0.349257 0.735728 0.025 Uiso 1 1 calc R U . . . C15 C 0.55764(8) -0.0918(5) 0.1225(2) 0.0258(5) Uani 1 1 d . . . . . H15 H 0.552427 -0.169571 0.060401 0.031 Uiso 1 1 calc R U . . . C13 C 0.57210(8) 0.1474(5) 0.29713(19) 0.0232(5) Uani 1 1 d . . . . . H13 H 0.577449 0.231619 0.357617 0.028 Uiso 1 1 calc R U . . . N1 N 0.54448(7) 0.2265(4) 0.21893(15) 0.0235(4) Uani 1 1 d . . . . . C2 C 0.64646(8) -0.0641(5) 0.5556(2) 0.0212(5) Uani 1 1 d . . . . . C4 C 0.65616(8) -0.3125(5) 0.6969(2) 0.0230(5) Uani 1 1 d . . . . . H4 H 0.650681 -0.451280 0.726810 0.028 Uiso 1 1 calc R U . . . C6 C 0.70155(8) -0.1916(4) 0.85615(19) 0.0225(5) Uani 1 1 d . . . . . H6 H 0.695626 -0.327043 0.887757 0.027 Uiso 1 1 calc R U . . . C5 C 0.68310(7) -0.1525(4) 0.75429(19) 0.0197(5) Uani 1 1 d . . . . . C3 C 0.63797(8) -0.2707(5) 0.59938(19) 0.0236(5) Uani 1 1 d . . . . . H3 H 0.619931 -0.378685 0.561716 0.028 Uiso 1 1 calc R U . . . C11 C 0.62200(8) -0.1452(5) 0.38248(19) 0.0222(5) Uani 1 1 d . . . . . C8 C 0.73704(8) 0.1664(5) 0.8631(2) 0.0232(5) Uani 1 1 d . . . . . H8 H 0.755784 0.271801 0.900191 0.028 Uiso 1 1 calc R U . . . C16 C 0.58555(8) -0.1750(5) 0.20377(19) 0.0236(5) Uani 1 1 d . . . . . H16 H 0.599337 -0.313439 0.198805 0.028 Uiso 1 1 calc R U . . . C14 C 0.53738(8) 0.1081(5) 0.13362(19) 0.0245(5) Uani 1 1 d . . . . . H14 H 0.517668 0.163079 0.078349 0.029 Uiso 1 1 calc R U . . . C1 C 0.67233(8) 0.0956(5) 0.60717(19) 0.0206(5) Uani 1 1 d . . . . . H1 H 0.677288 0.233156 0.575554 0.025 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 Hg1 0.02007(10) 0.02317(10) 0.01950(10) 0.000 0.00227(6) 0.000 Cl1 0.0250(3) 0.0328(3) 0.0214(3) 0.0058(2) 0.0028(2) 0.0026(3) O2B 0.0241(11) 0.0237(8) 0.0198(10) 0.0000(7) -0.0015(8) 0.0042(7) O1 0.0276(10) 0.0278(9) 0.0259(9) 0.0000(8) 0.0039(8) 0.0077(8) C12 0.0166(13) 0.0233(12) 0.0237(13) 0.0009(10) 0.0045(10) -0.0009(10) C7 0.0301(16) 0.0244(14) 0.0191(13) -0.0004(9) 0.0031(11) 0.0020(10) C10 0.0207(13) 0.0190(12) 0.0194(12) -0.0014(9) 0.0074(10) 0.0017(9) C9 0.0209(12) 0.0191(11) 0.0239(12) -0.0004(9) 0.0074(9) 0.0004(9) C15 0.0236(13) 0.0328(13) 0.0206(12) -0.0047(11) 0.0049(10) -0.0014(12) C13 0.0231(13) 0.0256(12) 0.0198(11) -0.0009(10) 0.0030(10) 0.0014(10) N1 0.0231(11) 0.0260(11) 0.0206(10) 0.0016(9) 0.0036(8) 0.0019(9) C2 0.0209(13) 0.0231(12) 0.0183(12) 0.0002(10) 0.0020(10) 0.0041(10) C4 0.0225(12) 0.0205(12) 0.0256(12) 0.0029(10) 0.0050(10) 0.0010(10) C6 0.0241(13) 0.0213(12) 0.0223(12) 0.0017(10) 0.0061(10) 0.0019(10) C5 0.0190(12) 0.0192(11) 0.0224(12) 0.0003(9) 0.0077(9) 0.0011(9) C3 0.0206(12) 0.0231(12) 0.0254(12) -0.0024(10) 0.0023(10) -0.0004(10) C11 0.0206(12) 0.0253(12) 0.0204(11) 0.0000(9) 0.0043(9) 0.0002(10) C8 0.0230(12) 0.0207(11) 0.0252(12) -0.0054(10) 0.0044(10) -0.0015(10) C16 0.0213(12) 0.0260(12) 0.0240(12) -0.0020(10) 0.0066(10) 0.0022(10) C14 0.0224(13) 0.0305(14) 0.0191(11) 0.0025(11) 0.0021(10) 0.0007(11) C1 0.0218(12) 0.0194(11) 0.0208(12) 0.0018(10) 0.0057(10) 0.0034(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' 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' O O 0.0492 0.0322 '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' 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 157.13(4) . 2_655 ? Cl1 Hg1 N1 95.93(5) . 2_655 ? Cl1 Hg1 N1 100.47(5) 2_655 2_655 ? Cl1 Hg1 N1 100.47(5) . . ? Cl1 Hg1 N1 95.93(5) 2_655 . ? N1 Hg1 N1 88.07(11) 2_655 . ? C11 O2B C2 120.0(2) . . ? C16 C12 C13 118.5(3) . . ? C16 C12 C11 120.2(2) . . ? C13 C12 C11 121.2(2) . . ? C6 C7 C8 120.4(3) . . ? C6 C7 H7 119.8 . . ? C8 C7 H7 119.8 . . ? C9 C10 C1 122.1(2) . . ? C9 C10 C5 119.0(2) . . ? C1 C10 C5 118.9(2) . . ? C8 C9 C10 120.5(2) . . ? C8 C9 H9 119.8 . . ? C10 C9 H9 119.8 . . ? C16 C15 C14 118.5(2) . . ? C16 C15 H15 120.7 . . ? C14 C15 H15 120.7 . . ? N1 C13 C12 122.4(2) . . ? N1 C13 H13 118.8 . . ? C12 C13 H13 118.8 . . ? C14 N1 C13 118.5(2) . . ? C14 N1 Hg1 122.55(18) . . ? C13 N1 Hg1 117.57(17) . . ? C1 C2 O2B 116.6(2) . . ? C1 C2 C3 122.4(2) . . ? O2B C2 C3 120.5(2) . . ? C3 C4 C5 121.3(2) . . ? C3 C4 H4 119.4 . . ? C5 C4 H4 119.4 . . ? C7 C6 C5 120.5(3) . . ? C7 C6 H6 119.7 . . ? C5 C6 H6 119.7 . . ? C6 C5 C4 121.9(2) . . ? C6 C5 C10 119.1(2) . . ? C4 C5 C10 119.1(2) . . ? C4 C3 C2 118.8(2) . . ? C4 C3 H3 120.6 . . ? C2 C3 H3 120.6 . . ? O1 C11 O2B 125.0(2) . . ? O1 C11 C12 124.9(2) . . ? O2B C11 C12 110.1(2) . . ? C9 C8 C7 120.5(2) . . ? C9 C8 H8 119.7 . . ? C7 C8 H8 119.7 . . ? C15 C16 C12 119.3(3) . . ? C15 C16 H16 120.3 . . ? C12 C16 H16 120.3 . . ? N1 C14 C15 122.8(2) . . ? N1 C14 H14 118.6 . . ? C15 C14 H14 118.6 . . ? C2 C1 C10 119.5(2) . . ? C2 C1 H1 120.3 . . ? C10 C1 H1 120.3 . . ? 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 Cl1 2.3497(6) . ? Hg1 Cl1 2.3498(6) 2_655 ? Hg1 N1 2.450(2) 2_655 ? Hg1 N1 2.450(2) . ? O2B C11 1.357(3) . ? O2B C2 1.400(3) . ? O1 C11 1.201(3) . ? C12 C16 1.389(4) . ? C12 C13 1.394(4) . ? C12 C11 1.490(4) . ? C7 C6 1.368(4) . ? C7 C8 1.415(4) . ? C7 H7 0.9500 . ? C10 C9 1.418(4) . ? C10 C1 1.421(4) . ? C10 C5 1.427(4) . ? C9 C8 1.369(4) . ? C9 H9 0.9500 . ? C15 C16 1.382(4) . ? C15 C14 1.390(4) . ? C15 H15 0.9500 . ? C13 N1 1.342(3) . ? C13 H13 0.9500 . ? N1 C14 1.339(4) . ? C2 C1 1.368(4) . ? C2 C3 1.412(4) . ? C4 C3 1.366(4) . ? C4 C5 1.420(4) . ? C4 H4 0.9500 . ? C6 C5 1.419(4) . ? C6 H6 0.9500 . ? C3 H3 0.9500 . ? C8 H8 0.9500 . ? C16 H16 0.9500 . ? C14 H14 0.9500 . ? C1 H1 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 C1 C10 C9 C8 179.5(3) . . . . ? C5 C10 C9 C8 -0.2(4) . . . . ? C16 C12 C13 N1 0.7(4) . . . . ? C11 C12 C13 N1 -176.3(2) . . . . ? C12 C13 N1 C14 -0.7(4) . . . . ? C12 C13 N1 Hg1 166.1(2) . . . . ? C11 O2B C2 C1 132.5(3) . . . . ? C11 O2B C2 C3 -55.5(4) . . . . ? C8 C7 C6 C5 -0.2(4) . . . . ? C7 C6 C5 C4 179.1(3) . . . . ? C7 C6 C5 C10 -1.2(4) . . . . ? C3 C4 C5 C6 178.7(3) . . . . ? C3 C4 C5 C10 -1.0(4) . . . . ? C9 C10 C5 C6 1.5(4) . . . . ? C1 C10 C5 C6 -178.2(2) . . . . ? C9 C10 C5 C4 -178.9(2) . . . . ? C1 C10 C5 C4 1.4(4) . . . . ? C5 C4 C3 C2 0.2(4) . . . . ? C1 C2 C3 C4 0.2(4) . . . . ? O2B C2 C3 C4 -171.4(3) . . . . ? C2 O2B C11 O1 -6.3(4) . . . . ? C2 O2B C11 C12 172.7(2) . . . . ? C16 C12 C11 O1 -0.7(4) . . . . ? C13 C12 C11 O1 176.3(3) . . . . ? C16 C12 C11 O2B -179.6(2) . . . . ? C13 C12 C11 O2B -2.6(4) . . . . ? C10 C9 C8 C7 -1.2(4) . . . . ? C6 C7 C8 C9 1.5(4) . . . . ? C14 C15 C16 C12 -1.7(4) . . . . ? C13 C12 C16 C15 0.5(4) . . . . ? C11 C12 C16 C15 177.6(3) . . . . ? C13 N1 C14 C15 -0.6(4) . . . . ? Hg1 N1 C14 C15 -166.7(2) . . . . ? C16 C15 C14 N1 1.8(5) . . . . ? O2B C2 C1 C10 172.1(2) . . . . ? C3 C2 C1 C10 0.3(4) . . . . ? C9 C10 C1 C2 179.2(2) . . . . ? C5 C10 C1 C2 -1.1(4) . . . . ?