#------------------------------------------------------------------------------ #$Date: 2021-10-20 05:25:05 +0300 (Wed, 20 Oct 2021) $ #$Revision: 270048 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/39/2243943.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2243943 loop_ _publ_author_name 'Qadir, Adnan M.' 'Kansiz, Sevgi' 'Dege, Necmi' 'Saif, Eiad' _publ_section_title ; Crystal structure and Hirshfeld surface analysis of bis[(ethoxymethanethioyl)sulfanido](N,N,N',N'-tetramethylethane-1,2-diamine)mercury(II) ; _journal_coeditor_code EY2008 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first ; ; _journal_paper_doi 10.1107/S2056989021010549 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac '[Hg (C3 H5 O S2)2 (C6 H16 N2)]' _chemical_formula_moiety 'C12 H26 Hg N2 O2 S4' _chemical_formula_sum 'C12 H26 Hg N2 O2 S4' _chemical_formula_weight 559.18 _chemical_name_systematic ; Bis[(ethoxymethanethioyl)sulfanido](N,N,N',N'-\ tetramethylethane-1,2-diamine)mercury(II) ; _space_group_crystal_system orthorhombic _space_group_IT_number 60 _space_group_name_Hall '-P 2n 2ab' _space_group_name_H-M_alt 'P b c n' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method SHELXL-2017/1 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.235(7) _cell_length_b 8.017(5) _cell_length_c 21.251(17) _cell_measurement_reflns_used 379 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 24.74 _cell_measurement_theta_min 2.02 _cell_volume 2084(2) _computing_cell_refinement ; SAINT (Bruker, 2017) ; _computing_data_collection ; APEX3 (Bruker, 2017) ; _computing_data_reduction ; SAINT (Bruker, 2017) ; _computing_molecular_graphics ; PLATON (Spek, 2020) ; _computing_publication_material ; WinGX (Farrugia, 2012) ; _computing_structure_refinement ; SHELXL2017/1 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2018/2 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 296(2) _diffrn_detector_area_resol_mean 7.4074 _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measurement_device_type 'Bruker D8 Quest with Photon II CPADs detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1392 _diffrn_reflns_av_unetI/netI 0.0753 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 8974 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.675 _diffrn_reflns_theta_min 1.917 _diffrn_source 'Incoatec microfocus source' _exptl_absorpt_coefficient_mu 7.789 _exptl_absorpt_correction_T_max 0.627 _exptl_absorpt_correction_T_min 0.041 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.782 _exptl_crystal_description rod _exptl_crystal_F_000 1088 _exptl_crystal_size_max 0.710 _exptl_crystal_size_mid 0.377 _exptl_crystal_size_min 0.060 _refine_diff_density_max 1.012 _refine_diff_density_min -2.733 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 99 _refine_ls_number_reflns 1946 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.997 _refine_ls_R_factor_all 0.0860 _refine_ls_R_factor_gt 0.0526 _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^)+(0.0768P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1295 _refine_ls_wR_factor_ref 0.1473 _reflns_number_gt 1265 _reflns_number_total 1946 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ey2008sup1.cif _cod_data_source_block I _cod_database_code 2243943 _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. ; _shelx_hkl_file ; -6 0 0 5294.54 36.19 -8 0 0 641.87 16.47 -10 0 0 293.76 16.03 -12 0 0 343.84 13.88 -14 0 0 58.98 15.45 -3 -1 0 2068.18 36.98 -5 -1 0 2227.45 27.54 -7 -1 0 1010.79 20.53 -9 1 0 388.23 16.08 -9 -1 0 438.30 14.16 -11 -1 0 321.42 13.37 -11 1 0 296.64 14.11 -13 1 0 144.74 16.03 -13 -1 0 131.38 15.03 2 2 0 186.61 17.40 -4 -2 0 363.78 50.09 -6 -2 0 15.42 14.76 -8 -2 0 212.02 14.96 -10 2 0 112.87 13.66 -10 -2 0 127.59 14.40 -12 2 0 22.37 12.90 -12 -2 0 30.50 14.06 -14 -2 0 13.73 15.90 -14 2 0 23.27 13.62 3 3 0 12.58 33.19 -7 -3 0 98.83 52.83 -9 -3 0 9.49 26.19 -11 3 0 47.92 13.65 -11 -3 0 47.06 22.27 -13 -3 0 53.63 24.27 -13 3 0 56.24 13.48 2 4 0 716.92 9.73 4 4 0 893.92 45.35 -10 4 0 133.11 15.23 -12 4 0 119.76 14.06 3 5 0 1974.02 18.94 -11 5 0 101.85 10.66 2 6 0 494.39 7.90 4 6 0 415.76 24.58 4 6 0 276.10 22.72 -10 6 0 66.81 10.97 1 7 0 3.07 4.89 3 7 0 48.31 17.14 3 7 0 52.12 8.97 -9 7 0 12.82 15.68 0 8 0 8.62 5.03 0 8 0 23.90 15.17 2 8 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57.64 12.24 3 -3 23 59.37 23.75 -3 3 -23 54.30 11.89 3 -3 -23 57.68 6.02 -3 -3 -23 95.06 8.01 -3 -3 23 85.00 15.72 3 3 23 90.21 11.75 3 3 -23 104.23 8.26 -4 3 23 0.82 8.92 -4 3 -23 -2.60 8.15 4 -3 23 -18.41 24.21 -4 -3 -23 -3.62 7.71 4 3 -23 -2.32 7.60 -4 -3 23 15.07 14.04 4 3 23 0.48 11.96 4 -3 -23 0.33 7.69 -5 3 -23 22.79 9.39 0 -4 23 33.63 24.44 0 4 -23 61.47 10.61 0 -4 -23 29.59 8.39 0 4 23 50.17 8.21 1 -4 23 -20.85 27.74 -1 -4 23 14.42 24.58 -1 -4 -23 6.02 8.08 -1 4 -23 5.62 10.78 1 4 -23 4.85 9.34 1 4 23 -10.97 10.55 -1 4 23 15.79 8.26 1 -4 -23 16.95 8.14 -2 4 23 34.97 12.48 2 -4 23 61.24 30.39 -2 4 -23 28.09 11.75 -2 -4 23 27.82 22.48 2 4 -23 47.69 8.72 2 4 23 44.97 10.62 2 -4 -23 16.19 8.55 -2 -4 -23 21.30 8.23 -3 4 -23 -13.33 13.05 3 -4 -23 1.04 8.43 -3 -4 -23 2.94 8.08 0 0 24 144.78 11.27 0 0 -24 122.75 8.30 1 0 -24 9.14 6.91 1 0 24 8.70 11.63 -1 0 24 22.93 10.72 -1 0 -24 0.26 7.55 2 0 -24 111.30 7.87 2 0 24 149.25 13.01 -2 0 24 141.26 8.54 -2 0 -24 143.62 8.96 3 0 24 8.58 13.25 -3 0 -24 0.01 8.64 3 0 -24 -1.54 7.05 -3 0 24 -0.31 10.75 4 0 -24 110.92 7.65 4 0 24 127.21 14.86 -4 0 -24 125.01 9.70 -4 0 24 135.40 11.38 5 0 24 24.63 15.88 -5 0 -24 20.80 9.60 5 0 -24 8.79 7.19 -5 0 24 4.01 10.58 -1 -1 -24 78.32 7.87 1 -1 -24 76.31 5.79 1 -1 24 79.15 13.10 -1 -1 24 97.47 11.83 1 1 24 95.29 8.43 -1 1 -24 78.25 8.31 -1 1 24 84.03 10.74 1 1 -24 94.33 7.81 2 1 -24 0.38 7.25 2 -1 24 3.12 9.33 2 1 24 -1.03 11.47 -2 1 -24 -6.04 9.02 -2 -1 24 9.52 10.43 2 -1 -24 16.37 6.87 -2 1 24 -2.16 10.29 -2 -1 -24 2.68 5.31 3 -1 -24 102.01 7.59 3 -1 24 103.88 11.46 3 1 -24 98.10 6.16 -3 1 -24 68.83 10.27 3 1 24 112.43 12.79 -3 -1 24 119.82 11.32 -3 1 24 98.69 8.33 -3 -1 -24 78.67 8.73 4 -1 24 3.50 16.29 -4 1 -24 16.59 9.91 4 1 24 23.13 13.06 4 -1 -24 0.17 7.05 -4 -1 24 9.89 10.57 -4 -1 -24 0.65 5.48 4 1 -24 1.31 6.95 -4 1 24 -6.19 10.90 5 -1 -24 17.11 7.28 5 1 -24 32.38 7.46 5 -1 24 35.22 18.72 -5 1 -24 56.12 10.75 5 1 24 65.52 14.00 -5 -1 -24 55.25 6.51 -5 -1 24 61.62 11.06 -5 1 24 60.03 11.93 0 -2 24 34.02 13.47 0 -2 -24 20.61 7.41 0 2 -24 11.09 8.05 0 2 24 32.17 10.89 1 -2 24 -14.41 14.30 -1 -2 -24 3.24 7.04 -1 -2 24 0.57 12.94 -1 2 -24 5.30 6.23 1 2 24 6.70 10.44 1 -2 -24 3.54 7.29 -1 2 24 1.76 10.63 1 2 -24 -6.31 7.53 2 -2 -24 11.18 7.20 -2 -2 -24 19.75 7.28 2 -2 24 25.22 16.31 -2 2 -24 -2.77 6.64 -2 -2 24 13.31 12.60 2 2 24 19.64 11.11 -2 2 24 5.59 11.05 2 2 -24 6.88 7.47 -3 -2 -24 -0.52 7.27 3 2 -24 -1.48 7.30 3 -2 24 14.02 12.15 -3 2 -24 5.02 10.17 3 -2 -24 0.92 5.14 -3 -2 24 -7.59 12.71 3 2 24 -4.27 8.12 -3 2 24 9.67 11.27 4 -2 -24 8.42 7.13 4 -2 24 17.35 19.78 -4 2 -24 8.38 7.68 4 2 24 22.25 12.02 4 2 -24 15.63 7.40 -4 -2 24 28.18 11.96 -4 -2 -24 14.37 5.44 -4 2 24 12.05 11.40 1 -3 -24 5.99 5.23 1 -3 24 12.40 19.11 -1 -3 24 11.78 16.07 -1 3 -24 6.39 7.10 1 3 -24 -2.16 5.88 1 3 24 7.16 10.42 -1 -3 -24 9.31 7.46 -1 3 24 8.95 10.94 2 -3 24 31.20 19.76 -2 3 -24 -0.29 7.37 -2 -3 24 13.63 15.20 -2 -3 -24 -6.89 7.15 2 -3 -24 4.78 5.18 2 3 24 10.75 10.54 2 3 -24 6.84 5.39 -2 3 24 6.83 11.42 -3 3 -24 18.26 11.67 -3 -3 -24 14.66 7.24 3 -3 -24 4.01 7.87 1 1 -25 39.73 7.40 -1 -1 -25 20.40 7.28 1 -1 25 34.18 12.77 1 -1 -25 11.76 7.06 -1 -1 25 21.96 11.68 1 1 25 29.08 11.00 -1 1 25 37.31 10.30 -1 1 -25 31.77 7.87 2 1 -25 13.91 6.84 2 -1 25 -8.95 13.89 2 1 25 17.10 11.57 -2 -1 25 -4.17 11.58 -2 1 -25 7.66 5.81 -2 1 25 1.62 10.08 2 -1 -25 -6.12 6.59 -2 -1 -25 -4.53 5.20 3 -1 -25 21.00 7.11 3 -1 25 48.94 14.75 3 1 25 27.29 12.74 3 1 -25 22.66 7.14 -3 1 -25 29.27 9.26 -3 -1 25 43.91 11.28 -3 1 25 54.87 10.91 -3 -1 -25 23.41 8.00 0 -2 25 67.81 14.88 0 -2 -25 60.31 5.49 0 2 25 84.95 10.93 0 2 -25 45.50 8.28 1 -2 25 -3.35 14.88 -1 -2 25 -9.93 13.37 -1 -2 -25 -7.02 7.31 -1 2 -25 1.24 8.68 1 2 25 7.95 10.66 -1 2 25 14.93 10.81 1 -2 -25 -4.44 5.18 1 2 -25 -6.09 7.60 2 2 -25 71.73 8.33 2 -2 -25 94.69 7.73 -2 2 -25 79.79 10.08 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 24268 _shelx_res_file ; TITL rt28_a.res in Pbcn shelx.res created by SHELXL-2017/1 at 00:10:55 on 28-Mar-2021 CELL 0.71073 12.2346 8.0171 21.2509 90.000 90.000 90.000 ZERR 4.00 0.0074 0.0051 0.0166 0.000 0.000 0.000 LATT 1 SYMM 1/2 - X, 1/2 - Y, 1/2 + Z SYMM - X, Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H HG N O S UNIT 48 104 4 8 8 16 MERG 2 MORE -1 EQIV $2 x-1/2, y-1/2, -z+3/2 HTAB C4 S1_$2 FMAP 2 PLAN 20 ACTA BOND $H CONF LIST 4 L.S. 25 WGHT 0.076800 FVAR 0.27117 HG1 3 0.500000 0.596487 0.750000 10.50000 0.05894 0.06890 = 0.05361 0.00000 0.00227 0.00000 S1 6 0.661962 0.674714 0.692018 11.00000 0.06176 0.11279 = 0.06762 0.02313 -0.00876 -0.02484 S2 6 0.472212 0.797525 0.614443 11.00000 0.06744 0.09592 = 0.08109 0.01408 -0.00231 0.00977 O1 5 0.684003 0.833701 0.591665 11.00000 0.08200 0.08452 = 0.05923 0.01291 0.00890 -0.01144 N1 4 0.436623 0.344104 0.688450 11.00000 0.05634 0.06364 = 0.05411 -0.00031 0.00226 0.00041 C1 1 0.602505 0.775951 0.628953 11.00000 0.07472 0.05944 = 0.05555 -0.00045 0.00421 -0.01534 C6 1 0.505706 0.320381 0.631930 11.00000 0.10270 0.08819 = 0.07113 -0.02363 0.01235 -0.00816 AFIX 137 H6A 2 0.502245 0.418481 0.606101 11.00000 -1.50000 H6B 2 0.479686 0.226095 0.608454 11.00000 -1.50000 H6C 2 0.579968 0.301191 0.644595 11.00000 -1.50000 AFIX 0 C4 1 0.446222 0.199724 0.731440 11.00000 0.05668 0.06680 = 0.08377 -0.01034 -0.00641 -0.02268 AFIX 23 H4A 2 0.441367 0.097608 0.707118 11.00000 -1.20000 H4B 2 0.385492 0.201216 0.760778 11.00000 -1.20000 AFIX 0 C3 1 0.761399 0.957181 0.501571 11.00000 0.14203 0.08326 = 0.07853 0.01509 0.03736 0.00506 AFIX 137 H3A 2 0.747525 1.015326 0.462895 11.00000 -1.50000 H3B 2 0.795996 0.852358 0.492616 11.00000 -1.50000 H3C 2 0.808505 1.023299 0.527706 11.00000 -1.50000 AFIX 0 C5 1 0.323230 0.366810 0.670140 11.00000 0.07535 0.12253 = 0.07343 -0.00318 -0.01944 -0.01296 AFIX 137 H5A 2 0.280086 0.390950 0.706757 11.00000 -1.50000 H5B 2 0.296750 0.266672 0.650617 11.00000 -1.50000 H5C 2 0.317899 0.457818 0.640942 11.00000 -1.50000 AFIX 0 C2 1 0.656345 0.927071 0.534860 11.00000 0.11474 0.09015 = 0.06740 0.02473 0.01763 0.00526 AFIX 23 H2A 2 0.621592 1.031988 0.545653 11.00000 -1.20000 H2B 2 0.606886 0.863221 0.508546 11.00000 -1.20000 AFIX 0 HKLF 4 REM rt28_a.res in Pbcn REM R1 = 0.0526 for 1265 Fo > 4sig(Fo) and 0.0860 for all 1946 data REM 99 parameters refined using 0 restraints END WGHT 0.0768 0.0000 REM Highest difference peak 1.012, deepest hole -2.733, 1-sigma level 0.180 Q1 1 0.4355 0.5944 0.7847 11.00000 0.05 1.01 Q2 1 0.5666 0.5941 0.7825 11.00000 0.05 0.87 Q3 1 0.5397 0.7252 0.7921 11.00000 0.05 0.74 Q4 1 0.4658 0.7290 0.7927 11.00000 0.05 0.67 Q5 1 0.4153 0.4895 0.7023 11.00000 0.05 0.62 Q6 1 0.4148 0.4880 0.7984 11.00000 0.05 0.61 Q7 1 0.6015 0.5963 0.7492 11.00000 0.05 0.48 Q8 1 0.4159 0.7193 0.7502 11.00000 0.05 0.47 Q9 1 0.4635 0.7799 0.7475 11.00000 0.05 0.46 Q10 1 0.8011 1.1152 0.5513 11.00000 0.05 0.44 Q11 1 0.5105 0.7771 0.5801 11.00000 0.05 0.43 Q12 1 0.3192 0.5506 0.6392 11.00000 0.05 0.40 Q13 1 0.7179 0.5874 0.6452 11.00000 0.05 0.39 Q14 1 0.2150 0.4026 0.6792 11.00000 0.05 0.39 Q15 1 0.8087 0.8805 0.4485 11.00000 0.05 0.39 Q16 1 0.6032 0.5126 0.7504 11.00000 0.05 0.38 Q17 1 0.5148 0.6380 0.5760 11.00000 0.05 0.38 Q18 1 0.4762 0.1332 0.6119 11.00000 0.05 0.37 Q19 1 0.4657 0.0822 0.5714 11.00000 0.05 0.37 Q20 1 0.7080 0.9067 0.6848 11.00000 0.05 0.37 ; _shelx_res_checksum 4790 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Hg Hg1 0.500000 0.59649(6) 0.750000 0.0605(2) Uani d 1 . . S S1 0.6620(2) 0.6747(4) 0.69202(12) 0.0807(9) Uani d 1 . . S S2 0.4722(2) 0.7975(5) 0.61444(14) 0.0815(8) Uani d 1 . . O O1 0.6840(6) 0.8337(10) 0.5917(3) 0.0753(19) Uani d 1 . . N N1 0.4366(6) 0.3441(10) 0.6885(3) 0.0580(18) Uani d 1 . . C C1 0.6025(8) 0.7760(12) 0.6290(4) 0.063(2) Uani d 1 . . C C6 0.5057(9) 0.3204(18) 0.6319(5) 0.087(4) Uani d 1 . . H H6A 0.502245 0.418481 0.606101 0.131 Uiso calc 1 . . H H6B 0.479686 0.226095 0.608454 0.131 Uiso calc 1 . . H H6C 0.579968 0.301191 0.644595 0.131 Uiso calc 1 . . C C4 0.4462(8) 0.1997(13) 0.7314(5) 0.069(2) Uani d 1 . . H H4A 0.441367 0.097608 0.707118 0.083 Uiso calc 1 . . H H4B 0.385492 0.201216 0.760778 0.083 Uiso calc 1 . . C C3 0.7614(16) 0.9572(16) 0.5016(5) 0.101(5) Uani d 1 . . H H3A 0.747525 1.015326 0.462895 0.152 Uiso calc 1 . . H H3B 0.795996 0.852358 0.492616 0.152 Uiso calc 1 . . H H3C 0.808505 1.023299 0.527706 0.152 Uiso calc 1 . . C C5 0.3232(9) 0.3668(17) 0.6701(5) 0.090(4) Uani d 1 . . H H5A 0.280086 0.390950 0.706757 0.136 Uiso calc 1 . . H H5B 0.296750 0.266672 0.650617 0.136 Uiso calc 1 . . H H5C 0.317899 0.457818 0.640942 0.136 Uiso calc 1 . . C C2 0.6563(11) 0.9271(15) 0.5349(5) 0.091(4) Uani d 1 . . H H2A 0.621592 1.031988 0.545653 0.109 Uiso calc 1 . . H H2B 0.606886 0.863221 0.508546 0.109 Uiso calc 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Hg1 0.0589(4) 0.0689(4) 0.0536(3) 0.000 0.0023(2) 0.000 S1 0.0618(15) 0.113(2) 0.0676(13) -0.0248(17) -0.0088(11) 0.0231(15) S2 0.0674(17) 0.096(2) 0.0811(16) 0.0098(16) -0.0023(13) 0.0141(16) O1 0.082(5) 0.085(5) 0.059(3) -0.011(4) 0.009(3) 0.013(3) N1 0.056(5) 0.064(5) 0.054(4) 0.000(4) 0.002(3) 0.000(3) C1 0.075(6) 0.059(6) 0.056(5) -0.015(5) 0.004(4) 0.000(4) C6 0.103(9) 0.088(9) 0.071(6) -0.008(8) 0.012(5) -0.024(6) C4 0.057(6) 0.067(6) 0.084(6) -0.023(6) -0.006(5) -0.010(5) C3 0.142(13) 0.083(10) 0.079(7) 0.005(8) 0.037(7) 0.015(7) C5 0.075(8) 0.123(11) 0.073(6) -0.013(7) -0.019(6) -0.003(6) C2 0.115(10) 0.090(8) 0.067(6) 0.005(8) 0.018(7) 0.025(5) 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' 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' S S 0.1246 0.1234 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag S1 Hg1 S1 . 3_656 149.91(18) ? S1 Hg1 N1 . . 101.26(18) ? S1 Hg1 N1 3_656 . 102.70(19) ? S1 Hg1 N1 . 3_656 102.70(19) ? S1 Hg1 N1 3_656 3_656 101.26(18) ? N1 Hg1 N1 . 3_656 73.8(3) ? C1 S1 Hg1 . . 99.9(3) ? C1 O1 C2 . . 119.2(9) ? C5 N1 C4 . . 109.8(9) ? C5 N1 C6 . . 110.1(8) ? C4 N1 C6 . . 110.8(9) ? C5 N1 Hg1 . . 109.3(7) ? C4 N1 Hg1 . . 106.4(5) ? C6 N1 Hg1 . . 110.3(6) ? O1 C1 S2 . . 124.9(7) ? O1 C1 S1 . . 107.7(7) ? S2 C1 S1 . . 127.4(5) ? N1 C6 H6A . . 109.5 ? N1 C6 H6B . . 109.5 ? H6A C6 H6B . . 109.5 ? N1 C6 H6C . . 109.5 ? H6A C6 H6C . . 109.5 ? H6B C6 H6C . . 109.5 ? N1 C4 C4 . 3_656 112.7(7) ? N1 C4 H4A . . 109.1 ? C4 C4 H4A 3_656 . 109.1 ? N1 C4 H4B . . 109.1 ? C4 C4 H4B 3_656 . 109.1 ? H4A C4 H4B . . 107.8 ? C2 C3 H3A . . 109.5 ? C2 C3 H3B . . 109.5 ? H3A C3 H3B . . 109.5 ? C2 C3 H3C . . 109.5 ? H3A C3 H3C . . 109.5 ? H3B C3 H3C . . 109.5 ? N1 C5 H5A . . 109.5 ? N1 C5 H5B . . 109.5 ? H5A C5 H5B . . 109.5 ? N1 C5 H5C . . 109.5 ? H5A C5 H5C . . 109.5 ? H5B C5 H5C . . 109.5 ? O1 C2 C3 . . 106.0(11) ? O1 C2 H2A . . 110.5 ? C3 C2 H2A . . 110.5 ? O1 C2 H2B . . 110.5 ? C3 C2 H2B . . 110.5 ? H2A C2 H2B . . 108.7 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Hg1 S1 . 2.416(3) y Hg1 S1 3_656 2.416(3) n Hg1 N1 . 2.531(8) y Hg1 N1 3_656 2.531(8) n S1 C1 . 1.727(9) y S2 C1 . 1.633(10) y O1 C1 . 1.355(11) y O1 C2 . 1.460(12) y N1 C5 . 1.452(13) y N1 C4 . 1.479(13) y N1 C6 . 1.481(13) ? C6 H6A . 0.9600 ? C6 H6B . 0.9600 ? C6 H6C . 0.9600 ? C4 C4 3_656 1.53(2) ? C4 H4A . 0.9700 ? C4 H4B . 0.9700 ? C3 C2 . 1.49(2) ? C3 H3A . 0.9600 ? C3 H3B . 0.9600 ? C3 H3C . 0.9600 ? C5 H5A . 0.9600 ? C5 H5B . 0.9600 ? C5 H5C . 0.9600 ? C2 H2A . 0.9700 ? C2 H2B . 0.9700 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C4 H4B S1 6_557 0.97 2.92 3.845(11) 159.6 yes 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C2 O1 C1 S2 . . . . 1.9(13) ? C2 O1 C1 S1 . . . . -179.2(8) ? Hg1 S1 C1 O1 . . . . 178.2(6) ? Hg1 S1 C1 S2 . . . . -3.0(7) ? C5 N1 C4 C4 . . . 3_656 -162.2(10) ? C6 N1 C4 C4 . . . 3_656 75.9(12) ? Hg1 N1 C4 C4 . . . 3_656 -44.0(11) ? C1 O1 C2 C3 . . . . -174.4(9) ? _cod_database_fobs_code 2243943