#------------------------------------------------------------------------------ #$Date: 2020-08-02 05:22:13 +0300 (Sun, 02 Aug 2020) $ #$Revision: 254738 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704991.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_7704991 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 Br2 Hg N4 O4' _chemical_formula_weight 860.73 _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 104.757(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 34.7132(10) _cell_length_b 5.6591(2) _cell_length_c 14.4049(6) _cell_measurement_reflns_used 11314 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 75.4460 _cell_measurement_theta_min 5.2480 _cell_volume 2736.44(17) _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 0.986 _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 0.0978 _diffrn_reflns_av_unetI/netI 0.0378 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_h_min -43 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 20329 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.176 _diffrn_reflns_theta_min 5.271 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'Enhance Ultra (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 13.889 _exptl_absorpt_correction_T_max 0.2511 _exptl_absorpt_correction_T_min 0.1454 _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 2.089 _exptl_crystal_description needle _exptl_crystal_F_000 1640 _exptl_crystal_size_max 0.1500 _exptl_crystal_size_mid 0.1500 _exptl_crystal_size_min 0.0200 _exptl_crystal_size_rad 0.1000 _refine_diff_density_max 2.985 _refine_diff_density_min -0.988 _refine_diff_density_rms 0.221 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 186 _refine_ls_number_reflns 2817 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0410 _refine_ls_R_factor_gt 0.0404 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+3.2420P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1039 _refine_ls_wR_factor_ref 0.1046 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2777 _reflns_number_total 2817 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt01541e2.cif _cod_data_source_block shelx11 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7704991 _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 0.2242 _shelx_res_file ; TITL shelxt_a.res in P-1 New: C2/c shelx.res created by SHELXL-2018/3 at 23:51:04 on 09-Jul-2020 CELL 1.54184 34.7132 5.6591 14.4049 90.000 104.757 90.000 ZERR 4.00 0.0010 0.0002 0.0006 0.000 0.003 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C 2.31000 20.84392 1.02000 10.20751 1.58860 0.56870 = 0.86500 51.65125 0.21560 0.018 0.009 89.900 0.680 12.010 SFAC H 0.49300 10.51091 0.32291 26.12573 0.14019 3.14236 = 0.04081 57.79977 0.00304 0.000 0.000 0.655 0.350 1.000 SFAC BR 17.17892 2.17230 5.23581 16.57962 5.63771 0.26090 = 3.98510 41.43285 2.95570 -0.676 1.281 11800.000 1.210 79.900 SFAC HG 20.68092 0.54500 19.04172 8.44841 21.65752 1.57290 = 5.96761 38.32463 12.60891 -4.292 7.685 66800.000 1.700 200.590 SFAC N 12.21261 0.00570 3.13220 9.89331 2.01250 28.99754 = 1.16630 0.58260 -11.52901 0.031 0.018 173.000 0.680 14.010 SFAC O 3.04850 13.27711 2.28680 5.70111 1.54630 0.32390 = 0.86700 32.90894 0.25080 0.049 0.032 304.000 0.680 16.000 UNIT 120 80 8 4 16 16 MERG 2 OMIT 12 2 14 OMIT -36 4 2 FMAP 2 PLAN 20 ACTA BOND $H LIST 4 L.S. 20 TEMP -173.00 WGHT 0.079000 3.242000 FVAR 1.25944 HG1 4 0.000000 0.518874 0.250000 10.50000 0.02749 0.02692 = 0.03110 0.00000 0.00373 0.00000 BR1 3 -0.032739 0.615528 0.081537 11.00000 0.03288 0.03704 = 0.03275 0.00562 0.00476 0.00214 O2B 6 0.126161 -0.006185 0.469692 11.00000 0.03484 0.02936 = 0.03531 -0.00069 -0.00162 0.00428 O1 6 0.142599 -0.342726 0.404366 11.00000 0.04398 0.03552 = 0.04550 0.00067 0.00718 0.01606 N2 5 0.093911 -0.195986 0.227595 11.00000 0.03230 0.02724 = 0.04012 -0.00423 0.01160 -0.00361 N1 5 0.047456 0.207316 0.230454 11.00000 0.02897 0.03041 = 0.03454 0.00156 0.00536 -0.00047 C5 1 0.181320 -0.152713 0.756895 11.00000 0.02851 0.02320 = 0.04024 0.00148 0.00839 0.00312 C13 1 0.075047 0.136579 0.308069 11.00000 0.03251 0.03008 = 0.03493 -0.00109 0.00618 0.00317 AFIX 43 H13 2 0.079666 0.227968 0.365167 11.00000 -1.20000 AFIX 0 C14 1 0.043726 0.081152 0.150612 11.00000 0.03496 0.03357 = 0.03241 0.00100 0.00717 0.00027 AFIX 43 H14 2 0.024590 0.126543 0.093669 11.00000 -1.20000 AFIX 0 C12 1 0.097207 -0.068107 0.307225 11.00000 0.02708 0.02763 = 0.03371 0.00195 0.00667 -0.00064 C15 1 0.067571 -0.116929 0.149502 11.00000 0.03447 0.03227 = 0.03854 -0.00368 0.00957 -0.00244 AFIX 43 H15 2 0.064920 -0.198829 0.090639 11.00000 -1.20000 AFIX 0 C11 1 0.125115 -0.159845 0.397636 11.00000 0.02951 0.02710 = 0.03815 -0.00342 0.00458 -0.00158 C1 1 0.172979 0.091699 0.613449 11.00000 0.03184 0.02337 = 0.04076 0.00400 0.01117 0.00401 AFIX 43 H1 2 0.179159 0.228770 0.581996 11.00000 -1.20000 AFIX 0 C10 1 0.191742 0.053094 0.712939 11.00000 0.02806 0.02080 = 0.04227 0.00060 0.01179 0.00236 C2 1 0.146651 -0.066253 0.564794 11.00000 0.03002 0.03148 = 0.03484 0.00142 0.00577 0.00591 C6 1 0.199572 -0.193140 0.856735 11.00000 0.03815 0.02931 = 0.03685 0.00340 0.00830 0.00276 AFIX 43 H6 2 0.193018 -0.330382 0.887484 11.00000 -1.20000 AFIX 0 C3 1 0.136451 -0.274792 0.607423 11.00000 0.03175 0.02478 = 0.04633 -0.00253 0.00323 -0.00134 AFIX 43 H3 2 0.118130 -0.384647 0.570407 11.00000 -1.20000 AFIX 0 C9 1 0.219723 0.214286 0.768044 11.00000 0.03668 0.02544 = 0.04166 0.00067 0.00920 -0.00011 AFIX 43 H9 2 0.226697 0.353127 0.739006 11.00000 -1.20000 AFIX 0 C4 1 0.153382 -0.315676 0.702742 11.00000 0.03172 0.02220 = 0.04861 0.00370 0.01030 -0.00116 AFIX 43 H4 2 0.146431 -0.453181 0.732664 11.00000 -1.20000 AFIX 0 C7 1 0.226239 -0.034900 0.907238 11.00000 0.04097 0.03429 = 0.03424 -0.00207 0.00486 0.00090 AFIX 43 H7 2 0.238092 -0.062217 0.973430 11.00000 -1.20000 AFIX 0 C8 1 0.236626 0.169719 0.862865 11.00000 0.04059 0.02979 = 0.04033 -0.00594 0.00695 -0.00034 AFIX 43 H8 2 0.255549 0.277314 0.899342 11.00000 -1.20000 AFIX 0 HKLF 4 1.0 -0.50 0.00 -2.00 0.50 0.00 0.00 -0.50 -1.00 0.00 REM shelxt_a.res in P-1 New: C2/c REM wR2 = 0.1046, GooF = S = 1.054, Restrained GooF = 1.054 for all data REM R1 = 0.0404 for 2777 Fo > 4sig(Fo) and 0.0410 for all 2817 data REM 186 parameters refined using 0 restraints END WGHT 0.0790 3.2421 REM Highest difference peak 2.985, deepest hole -0.988, 1-sigma level 0.221 Q1 1 -0.0014 0.4571 0.1882 11.00000 0.05 2.99 Q2 1 -0.0071 0.5263 0.3000 11.00000 0.05 2.85 Q3 1 -0.0395 0.5830 0.1337 11.00000 0.05 1.28 Q4 1 -0.0376 0.6716 0.1439 11.00000 0.05 1.27 Q5 1 -0.0303 0.5637 0.0194 11.00000 0.05 1.17 Q6 1 -0.0365 0.6711 0.0176 11.00000 0.05 1.05 Q7 1 -0.0398 0.5182 0.2415 11.00000 0.05 0.83 Q8 1 0.0581 0.3987 0.3013 11.00000 0.05 0.62 Q9 1 -0.0261 0.6709 0.2178 11.00000 0.05 0.59 Q10 1 0.0243 0.3429 0.2855 11.00000 0.05 0.57 Q11 1 0.1513 -0.1465 0.6206 11.00000 0.05 0.55 Q12 1 0.1810 -0.2569 0.8028 11.00000 0.05 0.50 Q13 1 0.0589 -0.3289 0.2826 11.00000 0.05 0.49 Q14 1 0.1854 -0.1706 0.8112 11.00000 0.05 0.48 Q15 1 0.2289 0.1397 0.8158 11.00000 0.05 0.46 Q16 1 0.2232 0.0987 0.8338 11.00000 0.05 0.46 Q17 1 0.0980 -0.1595 0.2575 11.00000 0.05 0.43 Q18 1 0.1796 0.0800 0.6567 11.00000 0.05 0.43 Q19 1 0.2039 0.2329 0.6836 11.00000 0.05 0.42 Q20 1 0.0383 0.1642 0.2736 11.00000 0.05 0.41 ; _shelx_res_checksum 83441 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 0.000000 0.51887(4) 0.250000 0.02918(13) Uani 1 2 d S T P . . Br1 Br -0.03274(2) 0.61553(8) 0.08154(3) 0.03488(15) Uani 1 1 d . . . . . O2B O 0.12616(13) -0.0062(5) 0.4697(3) 0.0351(8) Uani 1 1 d . . . . . O1 O 0.14260(10) -0.3427(6) 0.4044(2) 0.0424(7) Uani 1 1 d . . . . . N2 N 0.09391(10) -0.1960(7) 0.2276(3) 0.0328(7) Uani 1 1 d . . . . . N1 N 0.04746(9) 0.2073(7) 0.2305(2) 0.0318(7) Uani 1 1 d . . . . . C5 C 0.18132(12) -0.1527(8) 0.7569(3) 0.0307(8) Uani 1 1 d . . . . . C13 C 0.07505(13) 0.1366(8) 0.3081(3) 0.0329(8) Uani 1 1 d . . . . . H13 H 0.079666 0.227968 0.365167 0.040 Uiso 1 1 calc R U . . . C14 C 0.04373(13) 0.0812(9) 0.1506(3) 0.0339(8) Uani 1 1 d . . . . . H14 H 0.024590 0.126543 0.093669 0.041 Uiso 1 1 calc R U . . . C12 C 0.09721(13) -0.0681(9) 0.3072(3) 0.0297(8) Uani 1 1 d . . . . . C15 C 0.06757(13) -0.1169(8) 0.1495(3) 0.0350(9) Uani 1 1 d . . . . . H15 H 0.064920 -0.198829 0.090639 0.042 Uiso 1 1 calc R U . . . C11 C 0.12511(12) -0.1598(8) 0.3976(3) 0.0323(8) Uani 1 1 d . . . . . C1 C 0.17298(12) 0.0917(8) 0.6134(3) 0.0316(8) Uani 1 1 d . . . . . H1 H 0.179159 0.228770 0.581996 0.038 Uiso 1 1 calc R U . . . C10 C 0.19174(13) 0.0531(8) 0.7129(3) 0.0299(8) Uani 1 1 d . . . . . C2 C 0.14665(13) -0.0663(9) 0.5648(3) 0.0326(9) Uani 1 1 d . . . . . C6 C 0.19957(12) -0.1931(8) 0.8567(3) 0.0350(8) Uani 1 1 d . . . . . H6 H 0.193018 -0.330382 0.887484 0.042 Uiso 1 1 calc R U . . . C3 C 0.13645(12) -0.2748(8) 0.6074(3) 0.0355(9) Uani 1 1 d . . . . . H3 H 0.118130 -0.384647 0.570407 0.043 Uiso 1 1 calc R U . . . C9 C 0.21972(12) 0.2143(8) 0.7680(3) 0.0347(8) Uani 1 1 d . . . . . H9 H 0.226697 0.353127 0.739006 0.042 Uiso 1 1 calc R U . . . C4 C 0.15338(12) -0.3157(7) 0.7027(3) 0.0342(8) Uani 1 1 d . . . . . H4 H 0.146431 -0.453181 0.732664 0.041 Uiso 1 1 calc R U . . . C7 C 0.22624(17) -0.0349(9) 0.9072(4) 0.0374(10) Uani 1 1 d . . . . . H7 H 0.238092 -0.062217 0.973430 0.045 Uiso 1 1 calc R U . . . C8 C 0.23663(13) 0.1697(8) 0.8629(3) 0.0375(9) Uani 1 1 d . . . . . H8 H 0.255549 0.277314 0.899342 0.045 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 0.02749(17) 0.02692(18) 0.03110(19) 0.000 0.00373(11) 0.000 Br1 0.0329(2) 0.0370(3) 0.0328(3) 0.00562(17) 0.00476(17) 0.00214(17) O2B 0.0348(19) 0.0294(19) 0.035(2) -0.0007(11) -0.0016(16) 0.0043(10) O1 0.0440(15) 0.0355(17) 0.0455(17) 0.0007(14) 0.0072(13) 0.0161(13) N2 0.0323(15) 0.0272(17) 0.0401(18) -0.0042(14) 0.0116(13) -0.0036(13) N1 0.0290(14) 0.0304(17) 0.0345(16) 0.0016(14) 0.0054(12) -0.0005(13) C5 0.0285(17) 0.0232(19) 0.040(2) 0.0015(16) 0.0084(15) 0.0031(15) C13 0.0325(18) 0.030(2) 0.035(2) -0.0011(16) 0.0062(15) 0.0032(16) C14 0.035(2) 0.034(2) 0.032(2) 0.0010(18) 0.0072(16) 0.0003(19) C12 0.0271(19) 0.028(2) 0.034(2) 0.0019(18) 0.0067(15) -0.0006(18) C15 0.0345(19) 0.032(2) 0.039(2) -0.0037(18) 0.0096(16) -0.0024(17) C11 0.0295(18) 0.027(2) 0.038(2) -0.0034(16) 0.0046(15) -0.0016(15) C1 0.0318(18) 0.023(2) 0.041(2) 0.0040(17) 0.0112(16) 0.0040(16) C10 0.0281(19) 0.0208(17) 0.042(2) 0.0006(18) 0.0118(17) 0.0024(16) C2 0.030(2) 0.031(2) 0.035(2) 0.0014(19) 0.0058(16) 0.0059(19) C6 0.038(2) 0.029(2) 0.037(2) 0.0034(17) 0.0083(16) 0.0028(16) C3 0.0318(17) 0.0248(19) 0.046(2) -0.0025(17) 0.0032(16) -0.0013(15) C9 0.0367(18) 0.025(2) 0.042(2) 0.0007(17) 0.0092(16) -0.0001(16) C4 0.0317(17) 0.0222(19) 0.049(2) 0.0037(17) 0.0103(16) -0.0012(15) C7 0.041(3) 0.034(2) 0.034(2) -0.0021(18) 0.005(2) 0.0009(18) C8 0.041(2) 0.030(2) 0.040(2) -0.0059(18) 0.0069(17) -0.0003(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0180 0.0090 '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' Br Br -0.6760 1.2810 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Hg Hg -4.2920 7.6850 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0490 0.0320 '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 Br1 Hg1 Br1 154.36(2) . 2 ? Br1 Hg1 N1 96.70(8) . 2 ? Br1 Hg1 N1 101.49(8) 2 2 ? Br1 Hg1 N1 101.49(8) . . ? Br1 Hg1 N1 96.70(8) 2 . ? N1 Hg1 N1 89.26(16) 2 . ? C11 O2B C2 119.9(4) . . ? C15 N2 C12 115.7(4) . . ? C14 N1 C13 117.0(4) . . ? C14 N1 Hg1 124.0(3) . . ? C13 N1 Hg1 118.3(3) . . ? C10 C5 C4 120.4(4) . . ? C10 C5 C6 118.8(4) . . ? C4 C5 C6 120.9(4) . . ? N1 C13 C12 121.5(4) . . ? N1 C13 H13 119.3 . . ? C12 C13 H13 119.3 . . ? N1 C14 C15 120.9(4) . . ? N1 C14 H14 119.6 . . ? C15 C14 H14 119.6 . . ? N2 C12 C13 122.1(4) . . ? N2 C12 C11 116.9(4) . . ? C13 C12 C11 121.0(4) . . ? N2 C15 C14 122.8(4) . . ? N2 C15 H15 118.6 . . ? C14 C15 H15 118.6 . . ? O1 C11 O2B 125.8(4) . . ? O1 C11 C12 125.0(4) . . ? O2B C11 C12 109.2(4) . . ? C2 C1 C10 119.8(4) . . ? C2 C1 H1 120.1 . . ? C10 C1 H1 120.1 . . ? C5 C10 C9 119.7(4) . . ? C5 C10 C1 118.0(4) . . ? C9 C10 C1 122.3(4) . . ? C1 C2 O2B 117.0(4) . . ? C1 C2 C3 122.8(4) . . ? O2B C2 C3 120.0(4) . . ? C7 C6 C5 119.9(4) . . ? C7 C6 H6 120.0 . . ? C5 C6 H6 120.0 . . ? C4 C3 C2 119.0(4) . . ? C4 C3 H3 120.5 . . ? C2 C3 H3 120.5 . . ? C8 C9 C10 120.0(4) . . ? C8 C9 H9 120.0 . . ? C10 C9 H9 120.0 . . ? C3 C4 C5 120.0(4) . . ? C3 C4 H4 120.0 . . ? C5 C4 H4 120.0 . . ? C6 C7 C8 121.0(5) . . ? C6 C7 H7 119.5 . . ? C8 C7 H7 119.5 . . ? C9 C8 C7 120.6(5) . . ? C9 C8 H8 119.7 . . ? C7 C8 H8 119.7 . . ? 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 Br1 2.4647(4) . ? Hg1 Br1 2.4647(4) 2 ? Hg1 N1 2.477(3) 2 ? Hg1 N1 2.477(3) . ? O2B C11 1.347(6) . ? O2B C2 1.415(6) . ? O1 C11 1.191(6) . ? N2 C15 1.333(6) . ? N2 C12 1.336(6) . ? N1 C14 1.332(6) . ? N1 C13 1.335(5) . ? C5 C10 1.416(6) . ? C5 C4 1.419(6) . ? C5 C6 1.435(6) . ? C13 C12 1.392(7) . ? C13 H13 0.9500 . ? C14 C15 1.396(7) . ? C14 H14 0.9500 . ? C12 C11 1.504(6) . ? C15 H15 0.9500 . ? C1 C2 1.341(7) . ? C1 C10 1.432(7) . ? C1 H1 0.9500 . ? C10 C9 1.419(6) . ? C2 C3 1.416(7) . ? C6 C7 1.358(7) . ? C6 H6 0.9500 . ? C3 C4 1.369(6) . ? C3 H3 0.9500 . ? C9 C8 1.366(6) . ? C9 H9 0.9500 . ? C4 H4 0.9500 . ? C7 C8 1.413(7) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ?