#------------------------------------------------------------------------------ #$Date: 2020-08-02 05:22:13 +0300 (Sun, 02 Aug 2020) $ #$Revision: 254738 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704983.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_7704983 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 triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -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 81.825(3) _cell_angle_beta 85.712(3) _cell_angle_gamma 89.731(3) _cell_formula_units_Z 2 _cell_length_a 7.9080(3) _cell_length_b 12.6688(4) _cell_length_c 14.1413(4) _cell_measurement_reflns_used 12119 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 75.9230 _cell_measurement_theta_min 3.4910 _cell_volume 1398.40(8) _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 0.998 _diffrn_measured_fraction_theta_max 0.988 _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 0.0461 _diffrn_reflns_av_unetI/netI 0.0358 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 22011 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 74.100 _diffrn_reflns_theta_min 3.166 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'Enhance Ultra (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 11.976 _exptl_absorpt_correction_T_max 0.2800 _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 1.829 _exptl_crystal_description irregular _exptl_crystal_F_000 748 _exptl_crystal_size_max 0.1000 _exptl_crystal_size_mid 0.1000 _exptl_crystal_size_min 0.0400 _exptl_crystal_size_rad 0.1000 _refine_diff_density_max 1.061 _refine_diff_density_min -1.084 _refine_diff_density_rms 0.114 _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 370 _refine_ls_number_reflns 5619 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0373 _refine_ls_R_factor_gt 0.0330 _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^)+(0.0430P)^2^+2.5842P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0834 _refine_ls_wR_factor_ref 0.0865 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5240 _reflns_number_total 5619 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt01541e2.cif _cod_data_source_block shelx1 _cod_database_code 7704983 _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 0.2365 _shelx_res_file ; TITL iran_as8 in P -1 shelx.res created by SHELXL-2018/3 at 01:58:16 on 09-Jul-2020 CELL 1.54184 7.9080 12.6688 14.1413 81.825 85.712 89.731 ZERR 2.00 0.0003 0.0004 0.0004 0.003 0.003 0.003 LATT 1 SFAC C H CL HG O N UNIT 64 44 4 2 8 4 MERG 2 OMIT -2.00 148.20 OMIT -1 6 0 OMIT 9 0 6 OMIT 9 0 7 OMIT 9 -2 6 OMIT 9 -1 6 OMIT 9 -1 8 OMIT 8 2 11 OMIT 9 -1 7 OMIT 8 2 10 OMIT 8 -9 1 OMIT 8 2 9 OMIT 9 -2 7 OMIT 8 1 11 OMIT 9 -5 4 OMIT -8 8 5 FMAP 2 PLAN 20 ACTA BOND BOND $H CONF L.S. 20 TEMP -173.00 WGHT 0.043000 2.584200 FVAR 2.58157 MOLE 1 HG1 4 0.165376 0.260186 0.468934 11.00000 0.03531 0.03146 = 0.04761 0.00604 -0.00153 0.00173 C24 1 -0.520687 0.756433 0.402635 11.00000 0.04408 0.06671 = 0.03426 -0.01376 0.00465 -0.00190 AFIX 43 H24 2 -0.561873 0.734575 0.467268 11.00000 -1.20000 AFIX 0 CL2 3 0.227882 0.080661 0.451991 11.00000 0.03928 0.03313 = 0.06112 0.00263 0.00397 0.00451 CL1 3 0.244830 0.440489 0.435883 11.00000 0.04561 0.03243 = 0.07068 0.01055 -0.00934 -0.00327 O2A 5 -0.012881 -0.059193 0.778503 11.00000 0.04193 0.03350 = 0.03578 -0.00021 0.00178 -0.00140 O3 5 -0.497592 0.483864 0.214480 11.00000 0.03632 0.04338 = 0.05201 -0.00372 -0.01263 -0.00163 O4A 5 -0.243211 0.545955 0.247247 11.00000 0.03115 0.03426 = 0.03978 -0.00229 -0.00563 0.00087 C2 1 -0.161341 -0.226011 0.800050 11.00000 0.03438 0.04282 = 0.03464 -0.00338 -0.00386 -0.00007 AFIX 43 H2 2 -0.251373 -0.192793 0.766314 11.00000 -1.20000 AFIX 0 C12 1 -0.086696 0.121415 0.765721 11.00000 0.03421 0.03503 = 0.03890 -0.00275 -0.00806 0.00033 N2 6 -0.105394 0.268235 0.397230 11.00000 0.03631 0.03039 = 0.03813 0.00003 0.00138 0.00347 C29 1 -0.160414 0.360338 0.351572 11.00000 0.03074 0.03035 = 0.03911 -0.00264 -0.00187 -0.00127 AFIX 43 H29 2 -0.094073 0.422950 0.350119 11.00000 -1.20000 AFIX 0 C28 1 -0.311250 0.367979 0.306072 11.00000 0.03656 0.03373 = 0.03335 -0.00503 0.00108 0.00155 C1 1 -0.027133 -0.167180 0.817386 11.00000 0.03898 0.03355 = 0.02969 -0.00340 0.00377 -0.00197 C31 1 -0.354289 0.181817 0.357689 11.00000 0.04017 0.03612 = 0.04035 -0.00728 0.00703 -0.00782 AFIX 43 H31 2 -0.419363 0.118340 0.361266 11.00000 -1.20000 AFIX 0 C32 1 -0.411955 0.276903 0.311722 11.00000 0.03405 0.03626 = 0.04064 -0.00755 0.00077 -0.00536 AFIX 43 H32 2 -0.518332 0.280362 0.284384 11.00000 -1.20000 AFIX 0 C13 1 0.003564 0.139103 0.675921 11.00000 0.03110 0.03610 = 0.04182 -0.00039 -0.00956 0.00061 AFIX 43 H13 2 0.056823 0.080460 0.651030 11.00000 -1.20000 AFIX 0 C17 1 -0.281042 0.648754 0.201177 11.00000 0.03532 0.03297 = 0.03664 -0.00435 -0.00659 -0.00038 C20 1 -0.332752 0.855503 0.117467 11.00000 0.04254 0.03181 = 0.04088 0.00009 -0.01321 -0.00320 AFIX 43 H20 2 -0.352195 0.925973 0.087341 11.00000 -1.20000 AFIX 0 C4 1 -0.035534 -0.383855 0.880698 11.00000 0.04229 0.03206 = 0.03739 -0.00398 0.00816 -0.00550 AFIX 43 H4 2 -0.038983 -0.458553 0.901453 11.00000 -1.20000 AFIX 0 N1 6 0.017255 0.235813 0.624054 11.00000 0.03241 0.03393 = 0.04164 0.00109 -0.00595 0.00017 C30 1 -0.200129 0.179820 0.398689 11.00000 0.04045 0.02862 = 0.03645 -0.00269 0.00904 -0.00215 AFIX 43 H30 2 -0.159861 0.113665 0.428915 11.00000 -1.20000 AFIX 0 C10 1 0.109176 -0.211776 0.867831 11.00000 0.03596 0.03447 = 0.02723 -0.00636 -0.00017 -0.00167 O1 5 -0.204869 -0.010755 0.889584 11.00000 0.08110 0.04348 = 0.04812 0.00485 0.02384 0.01067 C21 1 -0.398266 0.823301 0.214208 11.00000 0.03449 0.03253 = 0.03850 -0.00725 -0.01015 -0.00153 C5 1 0.105238 -0.323463 0.900433 11.00000 0.03411 0.03516 = 0.02972 -0.00237 0.00374 0.00153 C6 1 0.243095 -0.368651 0.949944 11.00000 0.04287 0.04060 = 0.03566 -0.00195 0.00123 0.00552 AFIX 43 H6 2 0.242272 -0.442895 0.972802 11.00000 -1.20000 AFIX 0 C26 1 -0.372689 0.716526 0.256470 11.00000 0.02676 0.03603 = 0.03737 -0.00691 -0.00425 -0.00188 C9 1 0.250048 -0.150321 0.884903 11.00000 0.04622 0.03800 = 0.03894 -0.00773 0.00014 -0.00459 AFIX 43 H9 2 0.253221 -0.075783 0.863340 11.00000 -1.20000 AFIX 0 C14 1 -0.058731 0.317429 0.659754 11.00000 0.03914 0.03139 = 0.05045 -0.00062 -0.01357 0.00080 AFIX 43 H14 2 -0.047985 0.386367 0.623240 11.00000 -1.20000 AFIX 0 C8 1 0.382188 -0.197800 0.932458 11.00000 0.03814 0.05680 = 0.04985 -0.01397 -0.00765 -0.00552 AFIX 43 H8 2 0.476865 -0.156225 0.942944 11.00000 -1.20000 AFIX 0 C23 1 -0.543938 0.860460 0.361921 11.00000 0.03745 0.06604 = 0.05761 -0.03015 -0.00194 0.00430 AFIX 43 H23 2 -0.602160 0.908948 0.398095 11.00000 -1.20000 AFIX 0 C3 1 -0.166848 -0.336696 0.832270 11.00000 0.03355 0.03957 = 0.04317 -0.00950 0.00005 -0.00953 AFIX 43 H3 2 -0.260661 -0.378305 0.820563 11.00000 -1.20000 AFIX 0 C19 1 -0.242634 0.786338 0.067812 11.00000 0.03586 0.04662 = 0.03060 -0.00339 -0.00439 -0.00718 AFIX 43 H19 2 -0.197682 0.809583 0.004098 11.00000 -1.20000 AFIX 0 C27 1 -0.365702 0.469517 0.251425 11.00000 0.03596 0.03696 = 0.03304 -0.00845 0.00131 -0.00044 C22 1 -0.483622 0.893641 0.270098 11.00000 0.04293 0.04024 = 0.05975 -0.01882 -0.00980 0.00887 AFIX 43 H22 2 -0.499242 0.965707 0.242955 11.00000 -1.20000 AFIX 0 C18 1 -0.215856 0.680950 0.110272 11.00000 0.03739 0.04242 = 0.04000 -0.00958 0.00103 0.00452 AFIX 43 H18 2 -0.152895 0.632907 0.075715 11.00000 -1.20000 AFIX 0 C11 1 -0.110456 0.012382 0.819356 11.00000 0.03806 0.03931 = 0.03782 -0.00436 -0.00629 0.00289 C15 1 -0.152770 0.306582 0.747666 11.00000 0.04530 0.03821 = 0.05142 -0.01179 -0.00892 0.00430 AFIX 43 H15 2 -0.207568 0.366265 0.769900 11.00000 -1.20000 AFIX 0 C25 1 -0.438957 0.683045 0.351844 11.00000 0.04030 0.04301 = 0.03736 -0.00706 -0.00589 -0.00256 AFIX 43 H25 2 -0.427407 0.611136 0.380529 11.00000 -1.20000 AFIX 0 C7 1 0.377293 -0.307635 0.965514 11.00000 0.03792 0.06002 = 0.04414 -0.00853 -0.00922 0.00306 AFIX 43 H7 2 0.468276 -0.339848 0.999061 11.00000 -1.20000 AFIX 0 C16 1 -0.164526 0.207210 0.801712 11.00000 0.04871 0.04288 = 0.03735 -0.00822 -0.00510 0.00268 AFIX 43 H16 2 -0.225201 0.197512 0.862910 11.00000 -1.20000 AFIX 0 HKLF 4 REM iran_as8 in P -1 REM wR2 = 0.0865, GooF = S = 1.054, Restrained GooF = 1.054 for all data REM R1 = 0.0330 for 5240 Fo > 4sig(Fo) and 0.0373 for all 5619 data REM 370 parameters refined using 0 restraints END WGHT 0.0431 2.5613 REM Highest difference peak 1.061, deepest hole -1.084, 1-sigma level 0.114 Q1 1 0.1443 0.2762 0.5269 11.00000 0.05 1.06 Q2 1 0.1672 0.3234 0.4366 11.00000 0.05 1.02 Q3 1 0.1662 0.1961 0.5037 11.00000 0.05 0.93 Q4 1 0.2033 0.4418 0.4921 11.00000 0.05 0.91 Q5 1 -0.3604 0.5535 0.3552 11.00000 0.05 0.75 Q6 1 0.2096 0.2466 0.4077 11.00000 0.05 0.69 Q7 1 0.0032 0.3811 0.5347 11.00000 0.05 0.60 Q8 1 0.2936 0.3190 0.4418 11.00000 0.05 0.58 Q9 1 0.0360 0.2069 0.5026 11.00000 0.05 0.56 Q10 1 -0.5823 0.3162 0.3979 11.00000 0.05 0.55 Q11 1 0.3297 0.1232 0.4328 11.00000 0.05 0.53 Q12 1 0.1600 0.0945 0.5404 11.00000 0.05 0.49 Q13 1 0.2050 0.0895 0.5206 11.00000 0.05 0.49 Q14 1 0.1047 0.0806 0.5078 11.00000 0.05 0.46 Q15 1 -0.0879 0.2055 0.5417 11.00000 0.05 0.46 Q16 1 -0.4176 0.4770 0.3197 11.00000 0.05 0.46 Q17 1 0.0018 0.1673 0.3871 11.00000 0.05 0.45 Q18 1 0.1133 -0.2742 0.8752 11.00000 0.05 0.44 Q19 1 -0.0474 0.3392 0.3867 11.00000 0.05 0.43 Q20 1 -0.5487 0.4904 0.2705 11.00000 0.05 0.43 ; _shelx_res_checksum 99335 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.16538(2) 0.26019(2) 0.46893(2) 0.03934(8) Uani 1 1 d . . . . . C24 C -0.5207(7) 0.7564(5) 0.4026(3) 0.0481(12) Uani 1 1 d . . . . . H24 H -0.561873 0.734575 0.467268 0.058 Uiso 1 1 calc R U . . . Cl2 Cl 0.22788(14) 0.08066(8) 0.45199(9) 0.0458(3) Uani 1 1 d . . . . . Cl1 Cl 0.24483(16) 0.44049(9) 0.43588(10) 0.0510(3) Uani 1 1 d . . . . . O2A O -0.0129(4) -0.0592(2) 0.7785(2) 0.0378(7) Uani 1 1 d . . . . . O3 O -0.4976(4) 0.4839(3) 0.2145(3) 0.0437(7) Uani 1 1 d . . . . . O4A O -0.2432(4) 0.5460(2) 0.2472(2) 0.0352(6) Uani 1 1 d . . . . . C2 C -0.1613(6) -0.2260(4) 0.8001(3) 0.0374(9) Uani 1 1 d . . . . . H2 H -0.251373 -0.192793 0.766314 0.045 Uiso 1 1 calc R U . . . C12 C -0.0867(6) 0.1214(4) 0.7657(3) 0.0360(9) Uani 1 1 d . . . . . N2 N -0.1054(5) 0.2682(3) 0.3972(3) 0.0356(8) Uani 1 1 d . . . . . C29 C -0.1604(5) 0.3603(3) 0.3516(3) 0.0337(8) Uani 1 1 d . . . . . H29 H -0.094073 0.422950 0.350119 0.040 Uiso 1 1 calc R U . . . C28 C -0.3112(6) 0.3680(3) 0.3061(3) 0.0347(9) Uani 1 1 d . . . . . C1 C -0.0271(6) -0.1672(3) 0.8174(3) 0.0345(9) Uani 1 1 d . . . . . C31 C -0.3543(6) 0.1818(4) 0.3577(3) 0.0392(10) Uani 1 1 d . . . . . H31 H -0.419363 0.118340 0.361266 0.047 Uiso 1 1 calc R U . . . C32 C -0.4120(6) 0.2769(4) 0.3117(3) 0.0369(9) Uani 1 1 d . . . . . H32 H -0.518332 0.280362 0.284384 0.044 Uiso 1 1 calc R U . . . C13 C 0.0036(6) 0.1391(4) 0.6759(3) 0.0365(9) Uani 1 1 d . . . . . H13 H 0.056823 0.080460 0.651030 0.044 Uiso 1 1 calc R U . . . C17 C -0.2810(6) 0.6488(3) 0.2012(3) 0.0348(9) Uani 1 1 d . . . . . C20 C -0.3328(6) 0.8555(4) 0.1175(3) 0.0384(9) Uani 1 1 d . . . . . H20 H -0.352195 0.925973 0.087341 0.046 Uiso 1 1 calc R U . . . C4 C -0.0355(6) -0.3839(3) 0.8807(3) 0.0379(9) Uani 1 1 d . . . . . H4 H -0.038983 -0.458553 0.901453 0.045 Uiso 1 1 calc R U . . . N1 N 0.0173(5) 0.2358(3) 0.6241(3) 0.0365(8) Uani 1 1 d . . . . . C30 C -0.2001(6) 0.1798(3) 0.3987(3) 0.0360(9) Uani 1 1 d . . . . . H30 H -0.159861 0.113665 0.428915 0.043 Uiso 1 1 calc R U . . . C10 C 0.1092(5) -0.2118(3) 0.8678(3) 0.0325(8) Uani 1 1 d . . . . . O1 O -0.2049(6) -0.0108(3) 0.8896(3) 0.0602(11) Uani 1 1 d . . . . . C21 C -0.3983(6) 0.8233(3) 0.2142(3) 0.0346(9) Uani 1 1 d . . . . . C5 C 0.1052(5) -0.3235(3) 0.9004(3) 0.0335(8) Uani 1 1 d . . . . . C6 C 0.2431(6) -0.3687(4) 0.9499(3) 0.0403(10) Uani 1 1 d . . . . . H6 H 0.242272 -0.442895 0.972802 0.048 Uiso 1 1 calc R U . . . C26 C -0.3727(5) 0.7165(3) 0.2565(3) 0.0331(8) Uani 1 1 d . . . . . C9 C 0.2500(6) -0.1503(4) 0.8849(3) 0.0410(10) Uani 1 1 d . . . . . H9 H 0.253221 -0.075783 0.863340 0.049 Uiso 1 1 calc R U . . . C14 C -0.0587(6) 0.3174(4) 0.6598(4) 0.0403(10) Uani 1 1 d . . . . . H14 H -0.047985 0.386367 0.623240 0.048 Uiso 1 1 calc R U . . . C8 C 0.3822(7) -0.1978(4) 0.9325(4) 0.0474(11) Uani 1 1 d . . . . . H8 H 0.476865 -0.156225 0.942944 0.057 Uiso 1 1 calc R U . . . C23 C -0.5439(7) 0.8605(5) 0.3619(4) 0.0517(13) Uani 1 1 d . . . . . H23 H -0.602160 0.908948 0.398095 0.062 Uiso 1 1 calc R U . . . C3 C -0.1668(6) -0.3367(4) 0.8323(3) 0.0385(9) Uani 1 1 d . . . . . H3 H -0.260661 -0.378305 0.820563 0.046 Uiso 1 1 calc R U . . . C19 C -0.2426(6) 0.7863(4) 0.0678(3) 0.0378(9) Uani 1 1 d . . . . . H19 H -0.197682 0.809583 0.004098 0.045 Uiso 1 1 calc R U . . . C27 C -0.3657(6) 0.4695(3) 0.2514(3) 0.0352(9) Uani 1 1 d . . . . . C22 C -0.4836(6) 0.8936(4) 0.2701(4) 0.0462(11) Uani 1 1 d . . . . . H22 H -0.499242 0.965707 0.242955 0.055 Uiso 1 1 calc R U . . . C18 C -0.2159(6) 0.6809(4) 0.1103(3) 0.0398(9) Uani 1 1 d . . . . . H18 H -0.152895 0.632907 0.075715 0.048 Uiso 1 1 calc R U . . . C11 C -0.1105(6) 0.0124(4) 0.8194(3) 0.0383(9) Uani 1 1 d . . . . . C15 C -0.1528(7) 0.3066(4) 0.7477(4) 0.0442(10) Uani 1 1 d . . . . . H15 H -0.207568 0.366265 0.769900 0.053 Uiso 1 1 calc R U . . . C25 C -0.4390(6) 0.6830(4) 0.3518(3) 0.0399(9) Uani 1 1 d . . . . . H25 H -0.427407 0.611136 0.380529 0.048 Uiso 1 1 calc R U . . . C7 C 0.3773(6) -0.3076(4) 0.9655(4) 0.0469(11) Uani 1 1 d . . . . . H7 H 0.468276 -0.339848 0.999061 0.056 Uiso 1 1 calc R U . . . C16 C -0.1645(7) 0.2072(4) 0.8017(3) 0.0426(10) Uani 1 1 d . . . . . H16 H -0.225201 0.197512 0.862910 0.051 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 0.03531(11) 0.03146(11) 0.04761(12) 0.00604(7) -0.00153(7) 0.00173(7) C24 0.044(3) 0.067(3) 0.034(2) -0.014(2) 0.0047(19) -0.002(2) Cl2 0.0393(5) 0.0331(5) 0.0611(7) 0.0026(4) 0.0040(5) 0.0045(4) Cl1 0.0456(6) 0.0324(5) 0.0707(8) 0.0106(5) -0.0093(5) -0.0033(4) O2A 0.0419(17) 0.0335(15) 0.0358(15) -0.0002(12) 0.0018(12) -0.0014(12) O3 0.0363(17) 0.0434(17) 0.0520(19) -0.0037(14) -0.0126(14) -0.0016(13) O4A 0.0311(15) 0.0343(15) 0.0398(15) -0.0023(12) -0.0056(12) 0.0009(11) C2 0.034(2) 0.043(2) 0.035(2) -0.0034(17) -0.0039(17) -0.0001(18) C12 0.034(2) 0.035(2) 0.039(2) -0.0028(17) -0.0081(17) 0.0003(17) N2 0.0363(19) 0.0304(17) 0.0381(18) 0.0000(14) 0.0014(15) 0.0035(14) C29 0.031(2) 0.0303(19) 0.039(2) -0.0026(16) -0.0019(16) -0.0013(15) C28 0.037(2) 0.034(2) 0.033(2) -0.0050(16) 0.0011(17) 0.0016(17) C1 0.039(2) 0.034(2) 0.0297(19) -0.0034(16) 0.0038(16) -0.0020(17) C31 0.040(2) 0.036(2) 0.040(2) -0.0073(18) 0.0070(18) -0.0078(18) C32 0.034(2) 0.036(2) 0.041(2) -0.0075(17) 0.0008(17) -0.0054(17) C13 0.031(2) 0.036(2) 0.042(2) -0.0004(17) -0.0096(17) 0.0006(16) C17 0.035(2) 0.033(2) 0.037(2) -0.0043(16) -0.0066(17) -0.0004(16) C20 0.043(2) 0.032(2) 0.041(2) 0.0001(17) -0.0132(18) -0.0032(17) C4 0.042(2) 0.032(2) 0.037(2) -0.0040(17) 0.0082(18) -0.0055(17) N1 0.0324(18) 0.0339(18) 0.0416(19) 0.0011(15) -0.0060(15) 0.0002(14) C30 0.040(2) 0.0286(19) 0.036(2) -0.0027(16) 0.0090(17) -0.0021(16) C10 0.036(2) 0.034(2) 0.0272(18) -0.0064(15) -0.0002(15) -0.0017(16) O1 0.081(3) 0.0435(19) 0.048(2) 0.0048(15) 0.0238(19) 0.0107(18) C21 0.034(2) 0.033(2) 0.039(2) -0.0073(17) -0.0101(17) -0.0015(16) C5 0.034(2) 0.035(2) 0.0297(19) -0.0024(16) 0.0037(16) 0.0015(16) C6 0.043(2) 0.041(2) 0.036(2) -0.0020(17) 0.0012(18) 0.0055(19) C26 0.0268(19) 0.036(2) 0.037(2) -0.0069(16) -0.0042(16) -0.0019(15) C9 0.046(3) 0.038(2) 0.039(2) -0.0077(18) 0.0001(19) -0.0046(19) C14 0.039(2) 0.031(2) 0.050(3) -0.0006(18) -0.0136(19) 0.0008(17) C8 0.038(2) 0.057(3) 0.050(3) -0.014(2) -0.008(2) -0.006(2) C23 0.037(3) 0.066(3) 0.058(3) -0.030(3) -0.002(2) 0.004(2) C3 0.034(2) 0.040(2) 0.043(2) -0.0095(18) 0.0001(18) -0.0095(17) C19 0.036(2) 0.047(2) 0.031(2) -0.0034(17) -0.0044(16) -0.0072(18) C27 0.036(2) 0.037(2) 0.033(2) -0.0084(16) 0.0013(17) -0.0004(17) C22 0.043(3) 0.040(2) 0.060(3) -0.019(2) -0.010(2) 0.009(2) C18 0.037(2) 0.042(2) 0.040(2) -0.0096(18) 0.0010(18) 0.0045(18) C11 0.038(2) 0.039(2) 0.038(2) -0.0044(18) -0.0063(18) 0.0029(18) C15 0.045(3) 0.038(2) 0.051(3) -0.012(2) -0.009(2) 0.0043(19) C25 0.040(2) 0.043(2) 0.037(2) -0.0071(18) -0.0059(18) -0.0026(19) C7 0.038(2) 0.060(3) 0.044(2) -0.009(2) -0.009(2) 0.003(2) C16 0.049(3) 0.043(2) 0.037(2) -0.0082(19) -0.0051(19) 0.003(2) 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 Cl2 148.46(4) . . ? Cl1 Hg1 N1 106.63(10) . . ? Cl2 Hg1 N1 100.06(9) . . ? Cl1 Hg1 N2 99.79(9) . . ? Cl2 Hg1 N2 96.97(9) . . ? N1 Hg1 N2 89.32(12) . . ? C23 C24 C25 121.7(5) . . ? C23 C24 H24 119.1 . . ? C25 C24 H24 119.1 . . ? C11 O2A C1 118.7(3) . . ? C27 O4A C17 116.8(3) . . ? C1 C2 C3 119.8(4) . . ? C1 C2 H2 120.1 . . ? C3 C2 H2 120.1 . . ? C16 C12 C13 118.8(4) . . ? C16 C12 C11 119.8(4) . . ? C13 C12 C11 121.3(4) . . ? C29 N2 C30 118.3(4) . . ? C29 N2 Hg1 120.5(3) . . ? C30 N2 Hg1 121.1(3) . . ? N2 C29 C28 122.6(4) . . ? N2 C29 H29 118.7 . . ? C28 C29 H29 118.7 . . ? C29 C28 C32 118.6(4) . . ? C29 C28 C27 121.8(4) . . ? C32 C28 C27 119.6(4) . . ? C2 C1 O2A 120.3(4) . . ? C2 C1 C10 122.6(4) . . ? O2A C1 C10 116.9(4) . . ? C32 C31 C30 119.2(4) . . ? C32 C31 H31 120.4 . . ? C30 C31 H31 120.4 . . ? C31 C32 C28 118.8(4) . . ? C31 C32 H32 120.6 . . ? C28 C32 H32 120.6 . . ? N1 C13 C12 122.1(4) . . ? N1 C13 H13 118.9 . . ? C12 C13 H13 118.9 . . ? C18 C17 C26 123.1(4) . . ? C18 C17 O4A 119.6(4) . . ? C26 C17 O4A 117.1(4) . . ? C19 C20 C21 120.9(4) . . ? C19 C20 H20 119.6 . . ? C21 C20 H20 119.6 . . ? C3 C4 C5 121.5(4) . . ? C3 C4 H4 119.2 . . ? C5 C4 H4 119.2 . . ? C14 N1 C13 118.3(4) . . ? C14 N1 Hg1 121.0(3) . . ? C13 N1 Hg1 120.6(3) . . ? N2 C30 C31 122.4(4) . . ? N2 C30 H30 118.8 . . ? C31 C30 H30 118.8 . . ? C1 C10 C9 122.5(4) . . ? C1 C10 C5 118.0(4) . . ? C9 C10 C5 119.5(4) . . ? C22 C21 C26 118.6(4) . . ? C22 C21 C20 122.9(4) . . ? C26 C21 C20 118.5(4) . . ? C6 C5 C4 123.4(4) . . ? C6 C5 C10 118.1(4) . . ? C4 C5 C10 118.5(4) . . ? C7 C6 C5 121.3(4) . . ? C7 C6 H6 119.4 . . ? C5 C6 H6 119.4 . . ? C17 C26 C25 123.0(4) . . ? C17 C26 C21 117.9(4) . . ? C25 C26 C21 119.1(4) . . ? C8 C9 C10 120.5(4) . . ? C8 C9 H9 119.8 . . ? C10 C9 H9 119.8 . . ? N1 C14 C15 123.3(4) . . ? N1 C14 H14 118.4 . . ? C15 C14 H14 118.4 . . ? C9 C8 C7 120.0(5) . . ? C9 C8 H8 120.0 . . ? C7 C8 H8 120.0 . . ? C22 C23 C24 120.0(5) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C4 C3 C2 119.5(4) . . ? C4 C3 H3 120.2 . . ? C2 C3 H3 120.2 . . ? C20 C19 C18 120.5(4) . . ? C20 C19 H19 119.8 . . ? C18 C19 H19 119.8 . . ? O3 C27 O4A 123.8(4) . . ? O3 C27 C28 125.7(4) . . ? O4A C27 C28 110.4(4) . . ? C23 C22 C21 121.4(5) . . ? C23 C22 H22 119.3 . . ? C21 C22 H22 119.3 . . ? C17 C18 C19 119.1(4) . . ? C17 C18 H18 120.4 . . ? C19 C18 H18 120.4 . . ? O1 C11 O2A 123.6(4) . . ? O1 C11 C12 125.0(4) . . ? O2A C11 C12 111.4(4) . . ? C16 C15 C14 118.3(4) . . ? C16 C15 H15 120.8 . . ? C14 C15 H15 120.8 . . ? C24 C25 C26 119.1(5) . . ? C24 C25 H25 120.4 . . ? C26 C25 H25 120.4 . . ? C6 C7 C8 120.7(5) . . ? C6 C7 H7 119.7 . . ? C8 C7 H7 119.7 . . ? C15 C16 C12 119.2(4) . . ? C15 C16 H16 120.4 . . ? C12 C16 H16 120.4 . . ? 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 2.3445(11) . ? Hg1 Cl2 2.3667(11) . ? Hg1 N1 2.389(4) . ? Hg1 N2 2.432(4) . ? C24 C23 1.378(9) . ? C24 C25 1.383(7) . ? C24 H24 0.9500 . ? O2A C11 1.352(6) . ? O2A C1 1.402(5) . ? O3 C27 1.203(6) . ? O4A C27 1.365(5) . ? O4A C17 1.412(5) . ? C2 C1 1.357(7) . ? C2 C3 1.411(7) . ? C2 H2 0.9500 . ? C12 C16 1.387(7) . ? C12 C13 1.399(6) . ? C12 C11 1.484(6) . ? N2 C29 1.338(6) . ? N2 C30 1.347(6) . ? C29 C28 1.394(6) . ? C29 H29 0.9500 . ? C28 C32 1.395(6) . ? C28 C27 1.483(6) . ? C1 C10 1.409(6) . ? C31 C32 1.378(7) . ? C31 C30 1.387(7) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C13 N1 1.336(6) . ? C13 H13 0.9500 . ? C17 C18 1.356(6) . ? C17 C26 1.405(6) . ? C20 C19 1.365(7) . ? C20 C21 1.430(6) . ? C20 H20 0.9500 . ? C4 C3 1.374(7) . ? C4 C5 1.420(7) . ? C4 H4 0.9500 . ? N1 C14 1.335(6) . ? C30 H30 0.9500 . ? C10 C9 1.417(7) . ? C10 C5 1.424(6) . ? O1 C11 1.199(6) . ? C21 C22 1.410(6) . ? C21 C26 1.419(6) . ? C5 C6 1.414(7) . ? C6 C7 1.365(7) . ? C6 H6 0.9500 . ? C26 C25 1.417(6) . ? C9 C8 1.375(7) . ? C9 H9 0.9500 . ? C14 C15 1.390(7) . ? C14 H14 0.9500 . ? C8 C7 1.403(8) . ? C8 H8 0.9500 . ? C23 C22 1.358(8) . ? C23 H23 0.9500 . ? C3 H3 0.9500 . ? C19 C18 1.406(7) . ? C19 H19 0.9500 . ? C22 H22 0.9500 . ? C18 H18 0.9500 . ? C15 C16 1.376(7) . ? C15 H15 0.9500 . ? C25 H25 0.9500 . ? C7 H7 0.9500 . ? C16 H16 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 C30 N2 C29 C28 0.2(6) . . . . ? Hg1 N2 C29 C28 177.3(3) . . . . ? N2 C29 C28 C32 2.7(6) . . . . ? N2 C29 C28 C27 -176.7(4) . . . . ? C3 C2 C1 O2A 174.3(4) . . . . ? C3 C2 C1 C10 -0.7(7) . . . . ? C11 O2A C1 C2 76.7(5) . . . . ? C11 O2A C1 C10 -108.0(5) . . . . ? C30 C31 C32 C28 1.4(6) . . . . ? C29 C28 C32 C31 -3.4(6) . . . . ? C27 C28 C32 C31 176.0(4) . . . . ? C16 C12 C13 N1 0.1(7) . . . . ? C11 C12 C13 N1 175.8(4) . . . . ? C27 O4A C17 C18 -101.5(5) . . . . ? C27 O4A C17 C26 84.4(5) . . . . ? C12 C13 N1 C14 -0.2(7) . . . . ? C12 C13 N1 Hg1 -178.0(3) . . . . ? C29 N2 C30 C31 -2.3(6) . . . . ? Hg1 N2 C30 C31 -179.4(3) . . . . ? C32 C31 C30 N2 1.5(6) . . . . ? C2 C1 C10 C9 179.3(4) . . . . ? O2A C1 C10 C9 4.2(6) . . . . ? C2 C1 C10 C5 0.8(6) . . . . ? O2A C1 C10 C5 -174.3(3) . . . . ? C19 C20 C21 C22 176.3(5) . . . . ? C19 C20 C21 C26 -2.2(7) . . . . ? C3 C4 C5 C6 -180.0(4) . . . . ? C3 C4 C5 C10 -0.7(6) . . . . ? C1 C10 C5 C6 179.1(4) . . . . ? C9 C10 C5 C6 0.6(6) . . . . ? C1 C10 C5 C4 -0.2(6) . . . . ? C9 C10 C5 C4 -178.7(4) . . . . ? C4 C5 C6 C7 178.6(4) . . . . ? C10 C5 C6 C7 -0.6(6) . . . . ? C18 C17 C26 C25 -179.2(5) . . . . ? O4A C17 C26 C25 -5.4(6) . . . . ? C18 C17 C26 C21 0.4(7) . . . . ? O4A C17 C26 C21 174.2(4) . . . . ? C22 C21 C26 C17 -177.3(4) . . . . ? C20 C21 C26 C17 1.2(6) . . . . ? C22 C21 C26 C25 2.3(6) . . . . ? C20 C21 C26 C25 -179.1(4) . . . . ? C1 C10 C9 C8 -178.4(4) . . . . ? C5 C10 C9 C8 0.0(6) . . . . ? C13 N1 C14 C15 -0.7(7) . . . . ? Hg1 N1 C14 C15 177.0(4) . . . . ? C10 C9 C8 C7 -0.8(7) . . . . ? C25 C24 C23 C22 -1.0(8) . . . . ? C5 C4 C3 C2 0.9(7) . . . . ? C1 C2 C3 C4 -0.2(7) . . . . ? C21 C20 C19 C18 1.5(7) . . . . ? C17 O4A C27 O3 3.8(6) . . . . ? C17 O4A C27 C28 -177.0(3) . . . . ? C29 C28 C27 O3 -176.0(4) . . . . ? C32 C28 C27 O3 4.7(7) . . . . ? C29 C28 C27 O4A 4.9(5) . . . . ? C32 C28 C27 O4A -174.5(4) . . . . ? C24 C23 C22 C21 0.7(8) . . . . ? C26 C21 C22 C23 -1.4(7) . . . . ? C20 C21 C22 C23 -179.8(5) . . . . ? C26 C17 C18 C19 -1.1(7) . . . . ? O4A C17 C18 C19 -174.8(4) . . . . ? C20 C19 C18 C17 0.1(7) . . . . ? C1 O2A C11 O1 2.8(7) . . . . ? C1 O2A C11 C12 -176.6(4) . . . . ? C16 C12 C11 O1 6.5(8) . . . . ? C13 C12 C11 O1 -169.1(5) . . . . ? C16 C12 C11 O2A -174.1(4) . . . . ? C13 C12 C11 O2A 10.3(6) . . . . ? N1 C14 C15 C16 1.7(8) . . . . ? C23 C24 C25 C26 2.0(8) . . . . ? C17 C26 C25 C24 176.9(5) . . . . ? C21 C26 C25 C24 -2.7(7) . . . . ? C5 C6 C7 C8 -0.1(7) . . . . ? C9 C8 C7 C6 0.8(8) . . . . ? C14 C15 C16 C12 -1.8(7) . . . . ? C13 C12 C16 C15 0.9(7) . . . . ? C11 C12 C16 C15 -174.8(5) . . . . ?