#------------------------------------------------------------------------------ #$Date: 2020-08-02 05:22:13 +0300 (Sun, 02 Aug 2020) $ #$Revision: 254738 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704990.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_7704990 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 Br2 Hg N2 O4' _chemical_formula_sum 'C32 H22 Br2 Hg N2 O4' _chemical_formula_weight 858.92 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/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 92.936(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.0059(2) _cell_length_b 12.7359(3) _cell_length_c 28.1343(8) _cell_measurement_reflns_used 10945 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 74.3700 _cell_measurement_theta_min 4.6500 _cell_volume 2864.87(13) _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 0.979 _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 0.0677 _diffrn_reflns_av_unetI/netI 0.0364 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.979 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 30375 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.979 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 75.893 _diffrn_reflns_theta_min 3.146 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'Enhance Ultra (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 13.244 _exptl_absorpt_correction_T_max 0.2611 _exptl_absorpt_correction_T_min 0.1649 _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 1.991 _exptl_crystal_description needle _exptl_crystal_F_000 1640 _exptl_crystal_size_max 0.2000 _exptl_crystal_size_mid 0.1000 _exptl_crystal_size_min 0.0200 _exptl_crystal_size_rad 0.1000 _refine_diff_density_max 3.979 _refine_diff_density_min -1.295 _refine_diff_density_rms 0.189 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.148 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 370 _refine_ls_number_reflns 5833 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.148 _refine_ls_R_factor_all 0.0706 _refine_ls_R_factor_gt 0.0638 _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^)+(0.0178P)^2^+64.4681P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1503 _refine_ls_wR_factor_ref 0.1534 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5152 _reflns_number_total 5833 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt01541e2.cif _cod_data_source_block shelx2 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 7704990 _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 0.2086 _shelx_res_file ; TITL exp_126 in P 1 21/c 1 shelx.res created by SHELXL-2018/3 at 02:34:05 on 09-Jul-2020 CELL 1.54184 8.0059 12.7359 28.1343 90.000 92.936 90.000 ZERR 4.00 0.0002 0.0003 0.0008 0.000 0.002 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H BR HG N O UNIT 128 88 8 4 8 16 MERG 2 OMIT -2.00 152.00 FMAP 2 PLAN 20 ACTA BOND LIST 4 L.S. 20 TEMP -173.00 WGHT 0.017800 64.468102 FVAR 1.53220 C22 1 0.532476 0.059032 0.375025 11.00000 0.05000 0.03827 = 0.07106 -0.00264 -0.00048 -0.00403 AFIX 43 H22 2 0.516115 -0.005936 0.390713 11.00000 -1.20000 AFIX 0 C23 1 0.473512 0.071852 0.329036 11.00000 0.04351 0.05333 = 0.07234 -0.01364 -0.00681 -0.00426 AFIX 43 H23 2 0.419078 0.014536 0.313153 11.00000 -1.20000 AFIX 0 C24 1 0.490486 0.167100 0.304255 11.00000 0.05830 0.04845 = 0.05449 -0.01056 0.00871 0.00182 AFIX 43 H24 2 0.449471 0.174044 0.272122 11.00000 -1.20000 AFIX 0 C25 1 0.569384 0.251165 0.328259 11.00000 0.03994 0.05312 = 0.04916 0.00705 0.00816 0.00766 AFIX 43 H25 2 0.578083 0.317207 0.312884 11.00000 -1.20000 AFIX 0 C26 1 0.636438 0.237863 0.375559 11.00000 0.03324 0.03883 = 0.04480 -0.00284 0.00581 -0.00511 MOLE 1 C1 1 0.978353 0.299196 0.091708 11.00000 0.04425 0.02184 = 0.04943 -0.00408 -0.00719 -0.00011 C2 1 0.848437 0.236633 0.101293 11.00000 0.03974 0.05890 = 0.04641 -0.00283 0.00455 0.00142 AFIX 43 H2 2 0.760095 0.263738 0.118961 11.00000 -1.20000 AFIX 0 C3 1 0.841807 0.132795 0.085667 11.00000 0.04033 0.04091 = 0.06430 -0.00093 0.00316 -0.01519 AFIX 43 H3 2 0.750466 0.088945 0.092841 11.00000 -1.20000 AFIX 0 C4 1 0.968425 0.095196 0.059940 11.00000 0.05375 0.02996 = 0.05567 0.00230 -0.00663 -0.00189 AFIX 43 H4 2 0.963710 0.024757 0.048842 11.00000 -1.20000 AFIX 0 C5 1 1.108344 0.159342 0.049247 11.00000 0.04112 0.04107 = 0.04182 -0.00117 0.00021 0.00096 C6 1 1.244201 0.122975 0.023202 11.00000 0.05406 0.05569 = 0.05243 -0.00742 0.00278 0.00451 AFIX 43 H6 2 1.243158 0.053049 0.011436 11.00000 -1.20000 AFIX 0 C7 1 1.375296 0.186468 0.014871 11.00000 0.04950 0.06187 = 0.06756 -0.00008 0.01656 0.00673 AFIX 43 H7 2 1.465873 0.159918 -0.002061 11.00000 -1.20000 AFIX 0 C8 1 1.379353 0.290849 0.030869 11.00000 0.05312 0.06271 = 0.06914 0.00926 0.00999 -0.01209 AFIX 43 H8 2 1.471437 0.334965 0.024692 11.00000 -1.20000 AFIX 0 C9 1 1.250129 0.327818 0.055242 11.00000 0.05610 0.04240 = 0.05291 0.00434 -0.00389 -0.00711 AFIX 43 H9 2 1.252392 0.398732 0.065728 11.00000 -1.20000 AFIX 0 C10 1 1.111930 0.264062 0.065557 11.00000 0.04689 0.03975 = 0.04204 -0.00015 -0.00166 0.00170 C11 1 0.894936 0.478657 0.090192 11.00000 0.05816 0.03461 = 0.04715 -0.00603 0.00047 0.00895 C12 1 0.913932 0.578374 0.116310 11.00000 0.06128 0.03088 = 0.04600 -0.00307 0.00226 0.00117 C13 1 0.998238 0.585706 0.160349 11.00000 0.03801 0.02988 = 0.05025 -0.00135 0.00727 0.00563 AFIX 43 H13 2 1.052415 0.524699 0.172989 11.00000 -1.20000 AFIX 0 C14 1 0.930181 0.758971 0.167476 11.00000 0.04952 0.03366 = 0.04720 -0.00150 0.01285 -0.00352 AFIX 43 H14 2 0.933470 0.822209 0.185408 11.00000 -1.20000 AFIX 0 C15 1 0.845305 0.759313 0.123287 11.00000 0.05762 0.02998 = 0.05494 0.00305 0.00400 0.00501 AFIX 43 H15 2 0.795133 0.821962 0.111040 11.00000 -1.20000 AFIX 0 C16 1 0.834655 0.667421 0.097316 11.00000 0.06036 0.04043 = 0.04400 0.00077 -0.00411 -0.00415 AFIX 43 H16 2 0.774852 0.664966 0.067288 11.00000 -1.20000 AFIX 0 C17 1 0.726105 0.317741 0.400315 11.00000 0.03832 0.03264 = 0.05084 0.00579 0.00769 -0.00334 C18 1 0.790546 0.306320 0.444903 11.00000 0.05087 0.03087 = 0.05245 -0.00407 0.00233 -0.00081 AFIX 43 H18 2 0.849479 0.362393 0.460438 11.00000 -1.20000 AFIX 0 C19 1 0.769632 0.210062 0.468368 11.00000 0.04988 0.04893 = 0.04247 0.00322 0.00354 0.00503 AFIX 43 H19 2 0.815399 0.201458 0.499952 11.00000 -1.20000 AFIX 0 C20 1 0.686053 0.129888 0.446960 11.00000 0.04544 0.03604 = 0.05187 0.00176 0.01064 -0.00212 AFIX 43 H20 2 0.672832 0.065680 0.463538 11.00000 -1.20000 AFIX 0 C21 1 0.617198 0.141082 0.399394 11.00000 0.03724 0.03101 = 0.05605 -0.00239 0.00795 0.00100 C27 1 0.634204 0.487735 0.375588 11.00000 0.04944 0.03489 = 0.04838 0.00304 -0.00234 0.00445 C28 1 0.682330 0.581979 0.348132 11.00000 0.03260 0.03785 = 0.04459 0.00329 0.00358 -0.00016 C29 1 0.829564 0.585129 0.323811 11.00000 0.03982 0.02654 = 0.05274 -0.00464 0.00256 0.00184 AFIX 43 H29 2 0.896960 0.523806 0.323135 11.00000 -1.20000 AFIX 0 C30 1 0.779611 0.757014 0.301660 11.00000 0.04053 0.03790 = 0.04442 0.00685 0.00130 -0.00516 AFIX 43 H30 2 0.814127 0.818516 0.285766 11.00000 -1.20000 AFIX 0 C31 1 0.630258 0.759220 0.323909 11.00000 0.04346 0.03559 = 0.05970 0.00332 -0.00103 0.00228 AFIX 43 H31 2 0.562851 0.820645 0.323078 11.00000 -1.20000 AFIX 0 C32 1 0.581014 0.670885 0.347272 11.00000 0.04229 0.03963 = 0.05206 -0.00445 0.00659 -0.00419 AFIX 43 H32 2 0.478367 0.670340 0.362781 11.00000 -1.20000 AFIX 0 BR1 3 1.194962 0.870853 0.271553 11.00000 0.04966 0.03419 = 0.06191 -0.00683 0.00743 -0.00700 BR2 3 1.263940 0.502023 0.280222 11.00000 0.05061 0.03346 = 0.06731 0.00190 0.00230 -0.00003 HG1 4 1.144084 0.678061 0.263108 11.00000 0.04391 0.03322 = 0.04889 -0.00194 0.00485 -0.00334 N1 5 1.007717 0.674469 0.186255 11.00000 0.04285 0.03853 = 0.04304 -0.00198 0.00945 -0.01073 N2 5 0.879397 0.671227 0.301413 11.00000 0.04453 0.03020 = 0.04249 0.00236 0.00224 -0.00452 O1 6 0.804122 0.464972 0.055461 11.00000 0.11238 0.04826 = 0.06233 -0.01504 -0.03054 0.01937 O2A 6 0.990944 0.401260 0.110578 11.00000 0.05355 0.03425 = 0.05116 -0.00435 -0.00336 -0.00147 O3 6 0.508199 0.477967 0.395332 11.00000 0.04051 0.04575 = 0.06919 0.00998 0.01769 0.00243 O4 6 0.755668 0.412791 0.375402 11.00000 0.04287 0.03007 = 0.06522 0.00866 0.01290 -0.00178 HKLF 4 REM exp_126 in P 1 21/c 1 REM wR2 = 0.1534, GooF = S = 1.148, Restrained GooF = 1.148 for all data REM R1 = 0.0638 for 5152 Fo > 4sig(Fo) and 0.0706 for all 5833 data REM 370 parameters refined using 0 restraints END WGHT 0.0178 64.4901 REM Highest difference peak 3.979, deepest hole -1.295, 1-sigma level 0.189 Q1 1 1.1587 0.6780 0.3009 11.00000 0.05 3.98 Q2 1 1.1297 0.6766 0.2256 11.00000 0.05 3.64 Q3 1 1.2496 0.5038 0.2431 11.00000 0.05 1.56 Q4 1 1.2158 0.8720 0.3116 11.00000 0.05 1.51 Q5 1 1.0293 0.6853 0.2704 11.00000 0.05 1.49 Q6 1 1.2780 0.5003 0.3211 11.00000 0.05 1.48 Q7 1 0.8371 0.1784 0.1581 11.00000 0.05 1.47 Q8 1 1.1210 0.6779 0.1883 11.00000 0.05 1.46 Q9 1 1.2054 0.9720 0.2645 11.00000 0.05 1.39 Q10 1 1.2585 0.6771 0.2593 11.00000 0.05 1.27 Q11 1 1.1852 0.8691 0.2368 11.00000 0.05 1.10 Q12 1 1.0611 0.8622 0.2548 11.00000 0.05 0.90 Q13 1 0.2660 0.1947 0.2782 11.00000 0.05 0.88 Q14 1 1.0364 0.5007 0.2459 11.00000 0.05 0.84 Q15 1 0.8050 0.6576 0.2212 11.00000 0.05 0.80 Q16 1 1.1219 0.9345 0.2603 11.00000 0.05 0.79 Q17 1 0.7758 0.3759 0.1480 11.00000 0.05 0.76 Q18 1 0.3290 0.1288 0.2845 11.00000 0.05 0.76 Q19 1 0.8843 0.6510 0.2678 11.00000 0.05 0.75 Q20 1 0.6811 0.3994 0.3400 11.00000 0.05 0.73 ; _shelx_res_checksum 53227 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 C22 C 0.5325(16) 0.0590(10) 0.3750(5) 0.053(3) Uani 1 1 d . . . . . H22 H 0.516115 -0.005936 0.390713 0.064 Uiso 1 1 calc R U . . . C23 C 0.4735(16) 0.0719(11) 0.3290(5) 0.057(3) Uani 1 1 d . . . . . H23 H 0.419078 0.014536 0.313153 0.068 Uiso 1 1 calc R U . . . C24 C 0.4905(17) 0.1671(10) 0.3043(5) 0.054(3) Uani 1 1 d . . . . . H24 H 0.449471 0.174044 0.272122 0.064 Uiso 1 1 calc R U . . . C25 C 0.5694(14) 0.2512(10) 0.3283(4) 0.047(3) Uani 1 1 d . . . . . H25 H 0.578083 0.317207 0.312884 0.057 Uiso 1 1 calc R U . . . C26 C 0.6364(13) 0.2379(9) 0.3756(4) 0.039(2) Uani 1 1 d . . . . . C1 C 0.9784(14) 0.2992(8) 0.0917(4) 0.039(2) Uani 1 1 d . . . . . C2 C 0.8484(15) 0.2366(10) 0.1013(4) 0.048(3) Uani 1 1 d . . . . . H2 H 0.760095 0.263738 0.118961 0.058 Uiso 1 1 calc R U . . . C3 C 0.8418(15) 0.1328(10) 0.0857(5) 0.048(3) Uani 1 1 d . . . . . H3 H 0.750466 0.088945 0.092841 0.058 Uiso 1 1 calc R U . . . C4 C 0.9684(15) 0.0952(9) 0.0599(4) 0.047(3) Uani 1 1 d . . . . . H4 H 0.963710 0.024757 0.048842 0.056 Uiso 1 1 calc R U . . . C5 C 1.1083(14) 0.1593(9) 0.0492(4) 0.041(2) Uani 1 1 d . . . . . C6 C 1.2442(16) 0.1230(11) 0.0232(5) 0.054(3) Uani 1 1 d . . . . . H6 H 1.243158 0.053049 0.011436 0.065 Uiso 1 1 calc R U . . . C7 C 1.3753(17) 0.1865(12) 0.0149(5) 0.059(3) Uani 1 1 d . . . . . H7 H 1.465873 0.159918 -0.002061 0.071 Uiso 1 1 calc R U . . . C8 C 1.3794(18) 0.2908(12) 0.0309(5) 0.061(4) Uani 1 1 d . . . . . H8 H 1.471437 0.334965 0.024692 0.074 Uiso 1 1 calc R U . . . C9 C 1.2501(16) 0.3278(10) 0.0552(4) 0.051(3) Uani 1 1 d . . . . . H9 H 1.252392 0.398732 0.065728 0.061 Uiso 1 1 calc R U . . . C10 C 1.1119(15) 0.2641(9) 0.0656(4) 0.043(3) Uani 1 1 d . . . . . C11 C 0.8949(16) 0.4787(9) 0.0902(4) 0.047(3) Uani 1 1 d . . . . . C12 C 0.9139(16) 0.5784(9) 0.1163(4) 0.046(3) Uani 1 1 d . . . . . C13 C 0.9982(13) 0.5857(8) 0.1603(4) 0.039(2) Uani 1 1 d . . . . . H13 H 1.052415 0.524699 0.172989 0.047 Uiso 1 1 calc R U . . . C14 C 0.9302(15) 0.7590(9) 0.1675(4) 0.043(3) Uani 1 1 d . . . . . H14 H 0.933470 0.822209 0.185408 0.052 Uiso 1 1 calc R U . . . C15 C 0.8453(16) 0.7593(9) 0.1233(4) 0.047(3) Uani 1 1 d . . . . . H15 H 0.795133 0.821962 0.111040 0.057 Uiso 1 1 calc R U . . . C16 C 0.8347(16) 0.6674(9) 0.0973(4) 0.048(3) Uani 1 1 d . . . . . H16 H 0.774852 0.664966 0.067288 0.058 Uiso 1 1 calc R U . . . C17 C 0.7261(14) 0.3177(9) 0.4003(4) 0.040(2) Uani 1 1 d . . . . . C18 C 0.7905(15) 0.3063(9) 0.4449(4) 0.045(3) Uani 1 1 d . . . . . H18 H 0.849479 0.362393 0.460438 0.054 Uiso 1 1 calc R U . . . C19 C 0.7696(15) 0.2101(10) 0.4684(4) 0.047(3) Uani 1 1 d . . . . . H19 H 0.815399 0.201458 0.499952 0.056 Uiso 1 1 calc R U . . . C20 C 0.6861(14) 0.1299(9) 0.4470(4) 0.044(3) Uani 1 1 d . . . . . H20 H 0.672832 0.065680 0.463538 0.053 Uiso 1 1 calc R U . . . C21 C 0.6172(14) 0.1411(9) 0.3994(4) 0.041(2) Uani 1 1 d . . . . . C27 C 0.6342(15) 0.4877(9) 0.3756(4) 0.044(3) Uani 1 1 d . . . . . C28 C 0.6823(13) 0.5820(9) 0.3481(4) 0.038(2) Uani 1 1 d . . . . . C29 C 0.8296(14) 0.5851(8) 0.3238(4) 0.040(2) Uani 1 1 d . . . . . H29 H 0.896960 0.523806 0.323135 0.048 Uiso 1 1 calc R U . . . C30 C 0.7796(14) 0.7570(9) 0.3017(4) 0.041(2) Uani 1 1 d . . . . . H30 H 0.814127 0.818516 0.285766 0.049 Uiso 1 1 calc R U . . . C31 C 0.6303(15) 0.7592(9) 0.3239(4) 0.046(3) Uani 1 1 d . . . . . H31 H 0.562851 0.820645 0.323078 0.056 Uiso 1 1 calc R U . . . C32 C 0.5810(15) 0.6709(9) 0.3473(4) 0.045(3) Uani 1 1 d . . . . . H32 H 0.478367 0.670340 0.362781 0.053 Uiso 1 1 calc R U . . . Br1 Br 1.19496(16) 0.87085(10) 0.27155(5) 0.0484(3) Uani 1 1 d . . . . . Br2 Br 1.26394(16) 0.50202(10) 0.28022(5) 0.0505(3) Uani 1 1 d . . . . . Hg1 Hg 1.14408(6) 0.67806(4) 0.26311(2) 0.04192(15) Uani 1 1 d . . . . . N1 N 1.0077(11) 0.6745(8) 0.1863(3) 0.041(2) Uani 1 1 d . . . . . N2 N 0.8794(11) 0.6712(7) 0.3014(3) 0.039(2) Uani 1 1 d . . . . . O1 O 0.8041(15) 0.4650(8) 0.0555(4) 0.076(3) Uani 1 1 d . . . . . O2A O 0.9909(10) 0.4013(6) 0.1106(3) 0.0465(19) Uani 1 1 d . . . . . O3 O 0.5082(10) 0.4780(7) 0.3953(3) 0.051(2) Uani 1 1 d . . . . . O4 O 0.7557(10) 0.4128(6) 0.3754(3) 0.0457(19) Uani 1 1 d . . . . . 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 C22 0.050(7) 0.038(7) 0.071(9) -0.003(6) 0.000(6) -0.004(6) C23 0.044(7) 0.053(8) 0.072(9) -0.014(7) -0.007(6) -0.004(6) C24 0.058(8) 0.048(7) 0.054(7) -0.011(6) 0.009(6) 0.002(6) C25 0.040(6) 0.053(8) 0.049(7) 0.007(5) 0.008(5) 0.008(5) C26 0.033(6) 0.039(6) 0.045(6) -0.003(5) 0.006(4) -0.005(5) C1 0.044(6) 0.022(5) 0.049(6) -0.004(4) -0.007(5) 0.000(4) C2 0.040(6) 0.059(8) 0.046(7) -0.003(6) 0.005(5) 0.001(6) C3 0.040(6) 0.041(6) 0.064(8) -0.001(6) 0.003(5) -0.015(5) C4 0.054(7) 0.030(6) 0.056(7) 0.002(5) -0.007(6) -0.002(5) C5 0.041(6) 0.041(6) 0.042(6) -0.001(5) 0.000(5) 0.001(5) C6 0.054(8) 0.056(8) 0.052(7) -0.007(6) 0.003(6) 0.005(6) C7 0.050(7) 0.062(9) 0.068(9) 0.000(7) 0.017(6) 0.007(7) C8 0.053(8) 0.063(9) 0.069(9) 0.009(7) 0.010(7) -0.012(7) C9 0.056(7) 0.042(7) 0.053(7) 0.004(6) -0.004(6) -0.007(6) C10 0.047(7) 0.040(6) 0.042(6) 0.000(5) -0.002(5) 0.002(5) C11 0.058(7) 0.035(6) 0.047(7) -0.006(5) 0.000(6) 0.009(5) C12 0.061(8) 0.031(6) 0.046(6) -0.003(5) 0.002(5) 0.001(5) C13 0.038(6) 0.030(5) 0.050(6) -0.001(5) 0.007(5) 0.006(4) C14 0.050(7) 0.034(6) 0.047(6) -0.002(5) 0.013(5) -0.004(5) C15 0.058(8) 0.030(6) 0.055(7) 0.003(5) 0.004(6) 0.005(5) C16 0.060(8) 0.040(7) 0.044(6) 0.001(5) -0.004(5) -0.004(6) C17 0.038(6) 0.033(6) 0.051(6) 0.006(5) 0.008(5) -0.003(5) C18 0.051(7) 0.031(6) 0.052(7) -0.004(5) 0.002(5) -0.001(5) C19 0.050(7) 0.049(7) 0.042(6) 0.003(5) 0.004(5) 0.005(5) C20 0.045(6) 0.036(6) 0.052(7) 0.002(5) 0.011(5) -0.002(5) C21 0.037(6) 0.031(6) 0.056(7) -0.002(5) 0.008(5) 0.001(4) C27 0.049(7) 0.035(6) 0.048(7) 0.003(5) -0.002(5) 0.004(5) C28 0.033(5) 0.038(6) 0.045(6) 0.003(5) 0.004(4) 0.000(4) C29 0.040(6) 0.027(5) 0.053(7) -0.005(5) 0.003(5) 0.002(4) C30 0.041(6) 0.038(6) 0.044(6) 0.007(5) 0.001(5) -0.005(5) C31 0.043(6) 0.036(6) 0.060(7) 0.003(5) -0.001(5) 0.002(5) C32 0.042(6) 0.040(6) 0.052(7) -0.004(5) 0.007(5) -0.004(5) Br1 0.0497(7) 0.0342(6) 0.0619(8) -0.0068(5) 0.0074(6) -0.0070(5) Br2 0.0506(7) 0.0335(6) 0.0673(8) 0.0019(6) 0.0023(6) 0.0000(5) Hg1 0.0439(3) 0.0332(2) 0.0489(3) -0.00194(19) 0.00485(19) -0.00334(19) N1 0.043(5) 0.039(5) 0.043(5) -0.002(4) 0.009(4) -0.011(4) N2 0.045(5) 0.030(5) 0.042(5) 0.002(4) 0.002(4) -0.005(4) O1 0.112(9) 0.048(6) 0.062(6) -0.015(5) -0.031(6) 0.019(6) O2A 0.054(5) 0.034(4) 0.051(5) -0.004(3) -0.003(4) -0.001(4) O3 0.041(4) 0.046(5) 0.069(6) 0.010(4) 0.018(4) 0.002(4) O4 0.043(4) 0.030(4) 0.065(5) 0.009(4) 0.013(4) -0.002(3) 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' Br Br -0.6763 1.2805 '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' 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' 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 C23 C22 C21 120.6(12) . . ? C22 C23 C24 122.3(12) . . ? C25 C24 C23 118.2(12) . . ? C24 C25 C26 120.1(12) . . ? C17 C26 C21 117.4(10) . . ? C17 C26 C25 122.4(11) . . ? C21 C26 C25 120.2(11) . . ? C2 C1 C10 122.2(10) . . ? C2 C1 O2A 120.8(11) . . ? C10 C1 O2A 116.8(10) . . ? C1 C2 C3 121.0(11) . . ? C4 C3 C2 118.9(11) . . ? C3 C4 C5 121.5(11) . . ? C10 C5 C6 118.2(11) . . ? C10 C5 C4 118.3(11) . . ? C6 C5 C4 123.4(11) . . ? C7 C6 C5 121.0(13) . . ? C6 C7 C8 121.0(13) . . ? C9 C8 C7 119.1(13) . . ? C8 C9 C10 122.0(13) . . ? C1 C10 C5 118.0(11) . . ? C1 C10 C9 123.4(11) . . ? C5 C10 C9 118.6(11) . . ? O1 C11 O2A 123.0(11) . . ? O1 C11 C12 125.1(11) . . ? O2A C11 C12 111.9(10) . . ? C13 C12 C16 118.7(10) . . ? C13 C12 C11 122.6(11) . . ? C16 C12 C11 118.5(11) . . ? N1 C13 C12 123.6(10) . . ? N1 C14 C15 123.6(11) . . ? C16 C15 C14 119.1(11) . . ? C15 C16 C12 118.2(11) . . ? C18 C17 C26 123.1(11) . . ? C18 C17 O4 119.2(10) . . ? C26 C17 O4 117.6(10) . . ? C17 C18 C19 119.0(11) . . ? C20 C19 C18 121.3(11) . . ? C19 C20 C21 120.2(11) . . ? C22 C21 C26 118.6(11) . . ? C22 C21 C20 122.4(11) . . ? C26 C21 C20 119.0(10) . . ? O3 C27 O4 123.6(11) . . ? O3 C27 C28 125.3(11) . . ? O4 C27 C28 111.0(10) . . ? C32 C28 C29 118.3(10) . . ? C32 C28 C27 119.9(10) . . ? C29 C28 C27 121.7(10) . . ? N2 C29 C28 122.4(10) . . ? N2 C30 C31 123.0(10) . . ? C32 C31 C30 118.6(11) . . ? C31 C32 C28 119.6(11) . . ? N1 Hg1 N2 91.9(3) . . ? N1 Hg1 Br2 108.4(2) . . ? N2 Hg1 Br2 102.7(2) . . ? N1 Hg1 Br1 99.8(2) . . ? N2 Hg1 Br1 97.7(2) . . ? Br2 Hg1 Br1 144.26(5) . . ? C14 N1 C13 116.7(10) . . ? C14 N1 Hg1 121.8(8) . . ? C13 N1 Hg1 121.4(8) . . ? C29 N2 C30 118.0(10) . . ? C29 N2 Hg1 121.8(7) . . ? C30 N2 Hg1 120.1(7) . . ? C11 O2A C1 118.9(9) . . ? C27 O4 C17 117.2(9) . . ? 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 C22 C23 1.364(18) . ? C22 C21 1.405(16) . ? C23 C24 1.409(19) . ? C24 C25 1.399(18) . ? C25 C26 1.419(16) . ? C26 C17 1.409(15) . ? C26 C21 1.415(16) . ? C1 C2 1.348(16) . ? C1 C10 1.402(16) . ? C1 O2A 1.406(12) . ? C2 C3 1.394(17) . ? C3 C4 1.362(17) . ? C4 C5 1.431(16) . ? C5 C10 1.410(16) . ? C5 C6 1.420(16) . ? C6 C7 1.355(19) . ? C7 C8 1.40(2) . ? C8 C9 1.355(19) . ? C9 C10 1.414(17) . ? C11 O1 1.200(15) . ? C11 O2A 1.359(14) . ? C11 C12 1.471(16) . ? C12 C13 1.383(16) . ? C12 C16 1.393(16) . ? C13 N1 1.345(14) . ? C14 N1 1.338(15) . ? C14 C15 1.386(17) . ? C15 C16 1.380(16) . ? C17 C18 1.340(16) . ? C17 O4 1.425(13) . ? C18 C19 1.406(16) . ? C19 C20 1.346(17) . ? C20 C21 1.428(16) . ? C27 O3 1.183(14) . ? C27 O4 1.363(14) . ? C27 C28 1.489(16) . ? C28 C32 1.392(16) . ? C28 C29 1.394(15) . ? C29 N2 1.336(14) . ? C30 N2 1.354(14) . ? C30 C31 1.378(16) . ? C31 C32 1.371(16) . ? Br1 Hg1 2.4983(13) . ? Br2 Hg1 2.4763(13) . ? Hg1 N1 2.372(9) . ? Hg1 N2 2.428(9) . ?