#------------------------------------------------------------------------------ #$Date: 2021-11-22 12:11:42 +0200 (Mon, 22 Nov 2021) $ #$Revision: 270797 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565342.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_1565342 loop_ _publ_author_name 'Godde, B\'erang\`ere' 'Ferlay, Sylvie' 'Kyritsakas, Nathalie' 'Hosseini, Mir Wais' 'Jouaiti, Abdelaziz' _publ_section_title ; Variations around 1D coordination polymers built from the triarylamine scaffold and Hg(II) or Cd(II) ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119427 _journal_paper_doi 10.1016/j.ica.2020.119427 _journal_volume 503 _journal_year 2020 _chemical_formula_moiety 'C33 H24 Cl2 Hg N4, C H Cl3, C0.25 H0.25 Cl0.75' _chemical_formula_sum 'C34.25 H25.25 Cl5.75 Hg N4' _chemical_formula_weight 897.26 _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-2014/6 _cell_angle_alpha 73.766(4) _cell_angle_beta 80.338(4) _cell_angle_gamma 77.144(4) _cell_formula_units_Z 2 _cell_length_a 8.6923(8) _cell_length_b 12.1251(11) _cell_length_c 17.5157(18) _cell_measurement_reflns_used 18000 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 25. _cell_measurement_theta_min 2.5 _cell_volume 1717.0(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014 (Sheldrick 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.963 _diffrn_measured_fraction_theta_max 0.919 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0538 _diffrn_reflns_av_unetI/netI 0.1038 _diffrn_reflns_Laue_measured_fraction_full 0.963 _diffrn_reflns_Laue_measured_fraction_max 0.919 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 18336 _diffrn_reflns_point_group_measured_fraction_full 0.963 _diffrn_reflns_point_group_measured_fraction_max 0.919 _diffrn_reflns_theta_full 25.142 _diffrn_reflns_theta_max 30.080 _diffrn_reflns_theta_min 1.780 _exptl_absorpt_coefficient_mu 4.961 _exptl_absorpt_correction_T_max 0.638 _exptl_absorpt_correction_T_min 0.545 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.735 _exptl_crystal_description prism _exptl_crystal_F_000 873 _exptl_crystal_size_max 0.140 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.100 _refine_diff_density_max 1.436 _refine_diff_density_min -1.439 _refine_diff_density_rms 0.174 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 412 _refine_ls_number_reflns 9268 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.049 _refine_ls_R_factor_all 0.0836 _refine_ls_R_factor_gt 0.0482 _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^)+(0.0388P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0981 _refine_ls_wR_factor_ref 0.1065 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 6392 _reflns_number_total 9268 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file 1-HgCl2CHCl3s4261.cif _cod_data_source_block e4261a _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_density_meas' value 'none' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas ; _cod_database_code 1565342 _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_estimated_absorpt_t_min 0.545 _shelx_estimated_absorpt_t_max 0.638 _shelxl_version_number 2014/6 _shelx_res_file ; TITL e964a in P-1 CELL 0.71073 8.6923 12.1251 17.5157 73.766 80.338 77.144 ZERR 2.00 0.0008 0.0011 0.0018 0.004 0.004 0.004 LATT 1 SFAC C Cl Hg N H UNIT 68 11 2 8 50 OMIT 1 1 1 OMIT 1 1 0 OMIT 0 1 1 OMIT -1 0 1 OMIT 0 0 1 OMIT 1 0 0 OMIT 0 -1 2 OMIT 0 2 2 OMIT 0 0 3 L.S. 4 ACTA BOND $H FMAP 2 PLAN 10 SIZE 0.10 0.12 0.14 EADP C36 Cl7 Cl6 DFIX 1.74 0.02 C36 CL6 C36 CL7 TEMP -100 WGHT 0.038800 FVAR 0.28380 MOLE 1 HG1 3 -0.219283 0.289573 0.753588 11.00000 0.02757 0.02572 = 0.03077 -0.00797 -0.00549 -0.00639 CL1 2 -0.038535 0.184813 0.668842 11.00000 0.04676 0.03798 = 0.03093 -0.01107 -0.00728 0.00978 CL2 2 -0.463946 0.326770 0.834968 11.00000 0.03012 0.03540 = 0.03102 -0.00376 -0.00279 -0.00445 N1 4 0.547766 0.053570 1.238035 11.00000 0.02839 0.02069 = 0.03020 0.00120 -0.01372 -0.00633 C1 1 0.446074 0.069578 1.177946 11.00000 0.02488 0.02257 = 0.02509 -0.00989 -0.00834 -0.00051 C2 1 0.298714 0.033284 1.199175 11.00000 0.02233 0.02387 = 0.02310 -0.00457 -0.00344 -0.00407 AFIX 43 H2 5 0.265990 -0.003169 1.253164 11.00000 -1.20000 AFIX 0 C3 1 0.202212 0.051720 1.139836 11.00000 0.01814 0.02952 = 0.02002 -0.00308 -0.00510 -0.00428 AFIX 43 H3 5 0.101893 0.028131 1.154064 11.00000 -1.20000 AFIX 0 C4 1 0.246641 0.103238 1.060611 11.00000 0.02488 0.02553 = 0.02660 -0.00868 -0.00433 -0.00205 C5 1 0.395447 0.136731 1.041318 11.00000 0.03370 0.03541 = 0.02556 -0.00411 -0.00688 -0.00953 AFIX 43 H5 5 0.429437 0.171452 0.987156 11.00000 -1.20000 AFIX 0 C6 1 0.492234 0.120596 1.098467 11.00000 0.02289 0.03475 = 0.02867 -0.00149 -0.00407 -0.01092 AFIX 43 H6 5 0.592345 0.144473 1.083834 11.00000 -1.20000 AFIX 0 C7 1 0.139684 0.124840 0.997177 11.00000 0.02921 0.02591 = 0.02838 -0.00258 -0.01015 -0.00577 C8 1 -0.024718 0.151873 1.013381 11.00000 0.03087 0.04525 = 0.02853 -0.00749 -0.00079 -0.00496 AFIX 43 H8 5 -0.073151 0.152312 1.066143 11.00000 -1.20000 AFIX 0 C9 1 -0.116774 0.178328 0.950274 11.00000 0.02424 0.05456 = 0.03168 -0.00496 -0.00955 -0.00601 AFIX 43 H9 5 -0.228751 0.198087 0.961702 11.00000 -1.20000 AFIX 0 N2 4 -0.058383 0.177678 0.875792 11.00000 0.03283 0.03655 = 0.02320 -0.00521 -0.01099 -0.00851 C10 1 0.100661 0.147875 0.861370 11.00000 0.03625 0.03027 = 0.02346 -0.00611 -0.00621 -0.00604 AFIX 43 H10 5 0.145130 0.143911 0.808606 11.00000 -1.20000 AFIX 0 C11 1 0.201792 0.122961 0.918702 11.00000 0.03009 0.03673 = 0.02810 -0.00949 -0.00670 0.00168 AFIX 43 H11 5 0.313319 0.104563 0.905052 11.00000 -1.20000 AFIX 0 C12 1 0.639146 0.139065 1.232866 11.00000 0.02710 0.02047 = 0.02853 -0.01075 -0.00420 -0.00560 C13 1 0.794898 0.105437 1.253311 11.00000 0.02407 0.01909 = 0.04053 -0.00803 -0.00547 0.00346 AFIX 43 H13 5 0.841357 0.024935 1.268692 11.00000 -1.20000 AFIX 0 C14 1 0.880632 0.189639 1.251037 11.00000 0.02522 0.02647 = 0.03725 -0.01255 -0.01416 0.00137 AFIX 43 H14 5 0.984515 0.165753 1.267159 11.00000 -1.20000 AFIX 0 C15 1 0.819583 0.308147 1.225898 11.00000 0.03048 0.02490 = 0.03233 -0.01099 -0.00259 -0.00868 C16 1 0.668193 0.340763 1.202398 11.00000 0.03131 0.02131 = 0.04435 -0.00509 -0.00780 -0.00459 AFIX 43 H16 5 0.625086 0.421428 1.183896 11.00000 -1.20000 AFIX 0 C17 1 0.578647 0.258816 1.205249 11.00000 0.02800 0.02373 = 0.04294 -0.00438 -0.01466 -0.00242 AFIX 43 H17 5 0.475351 0.283492 1.188427 11.00000 -1.20000 AFIX 0 C18 1 0.912305 0.396832 1.229096 11.00000 0.03113 0.02703 = 0.03436 -0.00355 -0.00485 -0.01071 C19 1 0.836077 0.497170 1.253158 11.00000 0.02581 0.03051 = 0.04446 -0.01517 0.00081 -0.00606 AFIX 43 H19 5 0.724089 0.511520 1.266266 11.00000 -1.20000 AFIX 0 C20 1 0.924771 0.575388 1.257752 11.00000 0.03071 0.02642 = 0.04317 -0.01424 -0.00405 -0.00457 AFIX 43 H20 5 0.871401 0.642844 1.275299 11.00000 -1.20000 AFIX 0 N3 4 -0.082200 0.438476 0.761175 11.00000 0.02905 0.02046 = 0.03790 -0.00776 -0.00749 -0.00546 C21 1 -0.154467 0.533346 0.784507 11.00000 0.02545 0.03936 = 0.04507 -0.01554 -0.00392 -0.00816 AFIX 43 H21 5 -0.266372 0.544519 0.798007 11.00000 -1.20000 AFIX 0 C22 1 -0.074353 0.618475 0.790371 11.00000 0.02715 0.03482 = 0.05046 -0.01719 0.00123 -0.00452 AFIX 43 H22 5 -0.130949 0.685570 0.807487 11.00000 -1.20000 AFIX 0 C23 1 -0.443470 0.953785 0.304145 11.00000 0.02046 0.02323 = 0.02683 -0.00434 -0.00621 -0.00339 C24 1 -0.447448 0.843605 0.293892 11.00000 0.02756 0.02388 = 0.02803 -0.00827 -0.00648 -0.00568 AFIX 43 H24 5 -0.460234 0.835703 0.242981 11.00000 -1.20000 AFIX 0 C25 1 -0.432657 0.746995 0.358272 11.00000 0.03191 0.02020 = 0.03498 -0.00643 -0.00665 -0.00561 AFIX 43 H25 5 -0.433932 0.672614 0.350730 11.00000 -1.20000 AFIX 0 C26 1 -0.416045 0.755418 0.433401 11.00000 0.02723 0.02409 = 0.02909 -0.00544 -0.00678 -0.00029 C27 1 -0.416773 0.864840 0.443063 11.00000 0.03357 0.03204 = 0.02452 -0.00604 -0.00502 -0.00413 AFIX 43 H27 5 -0.408418 0.872748 0.494589 11.00000 -1.20000 AFIX 0 C28 1 -0.429310 0.962537 0.379826 11.00000 0.03314 0.02182 = 0.02752 -0.00900 -0.00676 -0.00215 AFIX 43 H28 5 -0.428263 1.036547 0.388052 11.00000 -1.20000 AFIX 0 C29 1 -0.392517 0.649033 0.501881 11.00000 0.03078 0.02688 = 0.03030 -0.00097 -0.00493 -0.00416 C30 1 -0.307359 0.543247 0.489856 11.00000 0.05401 0.04075 = 0.02364 -0.00832 -0.00420 0.00541 AFIX 43 H30 5 -0.268849 0.535376 0.437222 11.00000 -1.20000 AFIX 0 C31 1 -0.278523 0.448179 0.555748 11.00000 0.06382 0.03238 = 0.03372 -0.00788 -0.00929 0.00677 AFIX 43 H31 5 -0.218977 0.376469 0.546322 11.00000 -1.20000 AFIX 0 N4 4 -0.329180 0.452362 0.630115 11.00000 0.05218 0.02600 = 0.03250 -0.00424 -0.01216 -0.00292 C32 1 -0.415853 0.554728 0.641393 11.00000 0.04893 0.03549 = 0.02621 -0.00265 -0.00949 -0.00788 AFIX 43 H32 5 -0.454189 0.559831 0.694609 11.00000 -1.20000 AFIX 0 C33 1 -0.451836 0.652740 0.579436 11.00000 0.03643 0.03198 = 0.02921 -0.00290 -0.00539 0.00251 AFIX 43 H33 5 -0.516869 0.722010 0.590242 11.00000 -1.20000 AFIX 0 C34 1 0.961945 0.801236 0.542006 11.00000 0.05816 0.12143 = 0.07757 -0.05425 -0.02717 0.01777 AFIX 13 H34 5 0.933673 0.829251 0.485864 11.00000 -1.20000 AFIX 0 CL3 2 0.822468 0.883071 0.599252 11.00000 0.09162 0.22248 = 0.11365 -0.11518 -0.05234 0.06035 CL4 2 0.957517 0.658668 0.571857 11.00000 0.07380 0.12932 = 0.08154 -0.00873 0.00829 -0.00887 CL5 2 1.154923 0.828965 0.539750 11.00000 0.08354 0.20673 = 0.13597 -0.09702 -0.01291 -0.04063 CL6 2 1.086663 0.413619 0.960986 10.50000 0.16105 0.04947 = 0.08974 -0.01460 0.01258 -0.01969 CL7 2 0.715410 0.447369 0.981258 10.25000 0.16105 0.04947 = 0.08974 -0.01460 0.01258 -0.01969 C36 1 0.896888 0.459712 1.006023 10.25000 0.16105 0.04947 = 0.08974 -0.01460 0.01258 -0.01969 AFIX 13 H36 5 0.900115 0.399890 1.058555 10.25000 -1.20000 AFIX 0 HKLF 4 REM e964a in P-1 REM R1 = 0.0482 for 6392 Fo > 4sig(Fo) and 0.0836 for all 9268 data REM 412 parameters refined using 2 restraints END WGHT 0.0542 0.0000 REM Highest difference peak 1.436, deepest hole -1.439, 1-sigma level 0.174 Q1 1 0.5801 0.4967 0.9909 11.00000 0.05 1.44 Q2 1 -0.1816 0.2422 0.7918 11.00000 0.05 1.10 Q3 1 1.1884 0.4179 0.9549 11.00000 0.05 1.03 Q4 1 0.5856 0.5725 0.9616 11.00000 0.05 1.00 Q5 1 0.9035 0.9646 0.5738 11.00000 0.05 1.00 Q6 1 0.6708 0.5141 0.9809 11.00000 0.05 0.96 Q7 1 1.0528 0.4173 0.9426 11.00000 0.05 0.94 Q8 1 -0.1384 0.2933 0.7397 11.00000 0.05 0.91 Q9 1 -0.2299 0.3198 0.7727 11.00000 0.05 0.84 Q10 1 -0.1945 0.3875 0.7083 11.00000 0.05 0.83 ; _shelx_res_checksum 93012 _shelx_hkl_file ; 1 0 0 0.19 1.07 1 0 0 2.83 1.15 -1 0 0 -0.47 0.94 -1 0 0 2.99 1.20 -2 0 0 94.19 5.69 2 0 0 87.84 5.73 2 0 0 84.11 5.43 -2 0 0 75.23 4.84 3 0 0 1339.89 61.51 3 0 0 1328.16 62.50 -3 0 0 1353.72 61.50 -3 0 0 1329.35 55.87 -4 0 0 300.70 15.74 4 0 0 296.88 16.19 -4 0 0 273.34 13.99 4 0 0 270.74 15.50 -5 0 0 662.99 32.30 -5 0 0 619.73 29.17 5 0 0 671.95 32.60 6 0 0 181.55 13.10 -6 0 0 192.56 13.83 -6 0 0 175.90 12.00 -7 0 0 300.72 18.96 -7 0 0 267.64 16.50 7 0 0 270.41 17.27 7 0 0 255.35 17.92 8 0 0 78.28 12.51 -8 0 0 70.66 10.81 8 0 0 93.92 13.65 9 0 0 222.11 19.16 9 0 0 184.10 18.09 -9 0 0 169.40 16.38 10 0 0 11.08 17.34 -10 0 0 6.59 13.77 11 0 0 46.90 21.56 -11 0 0 57.47 17.75 -11 1 0 33.82 18.08 11 -1 0 9.45 22.60 10 -1 0 105.24 20.41 -10 1 0 52.50 14.81 9 -1 0 1.20 13.70 -9 1 0 6.90 12.38 -8 1 0 308.46 20.00 8 -1 0 324.76 21.95 -7 1 0 63.27 9.69 7 -1 0 42.04 10.48 7 -1 0 50.95 10.93 6 -1 0 224.82 15.57 6 -1 0 238.51 14.33 -6 1 0 193.28 13.40 -5 1 0 68.09 8.76 5 -1 0 70.46 8.42 -5 1 0 67.13 7.34 5 -1 0 68.46 7.37 4 -1 0 126.54 8.76 -4 1 0 132.11 9.59 -4 1 0 125.98 8.39 -3 1 0 527.17 27.05 3 -1 0 569.54 26.92 -3 1 0 551.39 24.53 3 -1 0 591.12 27.34 2 -1 0 184.05 9.58 2 -1 0 183.57 10.31 -2 1 0 162.72 10.06 -2 1 0 183.50 9.30 1 -1 0 2245.33 101.36 1 -1 0 2233.56 92.12 1 -1 0 2239.73 101.30 0 1 0 -1.70 0.80 0 1 0 -2.33 0.90 0 -1 0 -1.32 0.97 0 -1 0 -1.31 0.82 1 1 0 -1.22 1.35 1 1 0 -0.19 1.37 -1 -1 0 -0.59 0.80 2 1 0 1206.69 55.77 -2 -1 0 1130.44 54.32 -2 -1 0 1245.39 49.41 -3 -1 0 1756.69 73.56 -3 -1 0 1804.77 80.93 3 1 0 1778.49 82.79 3 1 0 1767.28 80.93 4 1 0 291.64 15.73 -4 -1 0 296.61 13.65 4 1 0 275.32 15.75 -4 -1 0 266.44 15.18 5 1 0 288.49 16.21 -5 -1 0 235.36 13.52 5 1 0 257.43 15.85 -5 -1 0 274.79 15.62 -6 -1 0 529.34 27.78 6 1 0 525.11 28.85 6 1 0 570.79 28.56 -6 -1 0 522.30 25.17 7 1 0 45.62 10.59 -7 -1 0 42.79 8.53 -7 -1 0 86.13 11.03 8 1 0 353.49 21.61 8 1 0 339.41 21.14 -8 -1 0 295.52 19.18 -9 -1 0 -5.44 10.57 9 1 0 2.79 12.69 9 1 0 12.25 13.27 -10 -1 0 86.02 15.24 10 1 0 92.89 18.49 -11 -1 0 28.94 16.63 11 1 0 66.07 21.31 -11 2 0 91.99 19.50 11 -2 0 93.47 25.70 -10 2 0 3.27 14.22 10 -2 0 -0.51 18.35 -9 2 0 194.15 18.66 9 -2 0 231.30 21.94 8 -2 0 205.65 18.53 -8 2 0 211.88 17.07 -7 2 0 240.21 15.87 7 -2 0 216.55 17.10 6 -2 0 73.60 11.20 -6 2 0 98.06 9.99 -5 2 0 301.02 16.22 5 -2 0 289.35 17.86 4 -2 0 1847.58 86.00 -4 2 0 1865.72 78.23 -3 2 0 53.03 5.54 3 -2 0 52.03 6.78 -2 2 0 26.26 4.07 2 -2 0 23.02 4.61 2 -2 0 33.35 4.03 -1 2 0 185.66 10.72 1 -2 0 188.82 10.51 -1 2 0 194.95 9.62 1 -2 0 183.34 9.26 0 -2 0 1184.85 53.43 0 2 0 1148.85 48.48 0 2 0 1159.14 53.40 0 -2 0 1187.57 48.55 -1 -2 0 1931.84 79.15 1 2 0 1899.73 88.87 -1 -2 0 1869.17 86.92 -1 -2 0 1969.28 79.00 -2 -2 0 325.16 16.35 -2 -2 0 322.46 13.87 2 2 0 315.11 16.66 -3 -2 0 1660.44 76.72 3 2 0 1633.14 78.81 -3 -2 0 1742.81 69.71 -4 -2 0 27.00 4.27 4 2 0 30.27 6.61 4 2 0 39.94 6.46 -4 -2 0 29.01 4.93 5 2 0 1100.44 51.55 -5 -2 0 1059.57 50.84 -5 -2 0 1130.24 46.30 5 2 0 1039.60 52.36 6 2 0 52.36 8.29 -6 -2 0 36.73 6.67 6 2 0 44.39 10.44 -6 -2 0 54.53 8.57 7 2 0 396.86 22.64 -7 -2 0 364.12 22.03 -7 -2 0 373.55 19.73 -8 -2 0 130.15 12.52 8 2 0 176.19 15.19 9 2 0 79.41 14.28 9 2 0 96.15 14.31 -9 -2 0 83.27 12.52 -10 -2 0 44.45 13.69 10 2 0 54.22 16.01 10 2 0 28.86 15.25 11 2 0 53.92 20.00 -11 -2 0 35.64 15.62 -12 -2 0 33.31 19.51 12 2 0 64.51 24.75 -11 3 0 -6.94 19.68 11 -3 0 -5.51 25.80 -10 3 0 41.52 17.56 10 -3 0 73.67 20.82 -9 3 0 83.53 15.33 9 -3 0 76.85 18.31 8 -3 0 155.89 17.92 -8 3 0 169.38 16.18 -7 3 0 180.47 14.89 7 -3 0 179.50 16.91 6 -3 0 33.63 10.97 -6 3 0 35.65 9.08 5 -3 0 477.39 26.92 -5 3 0 517.28 24.64 -4 3 0 3.42 5.81 4 -3 0 3.45 6.82 3 -3 0 614.42 27.64 -3 3 0 627.00 27.85 3 -3 0 612.16 30.78 2 -3 0 16.96 5.27 2 -3 0 15.03 4.22 -2 3 0 13.67 4.38 1 -3 0 514.83 23.25 -1 3 0 542.45 23.47 1 -3 0 536.31 25.89 0 -3 0 17.49 4.09 0 -3 0 9.73 3.43 0 3 0 19.96 3.28 0 3 0 19.06 4.15 -1 -3 0 4279.32 179.55 1 3 0 4365.42 197.02 -1 -3 0 4450.07 197.11 -2 -3 0 1249.10 56.64 -2 -3 0 1195.91 51.09 2 3 0 1252.88 58.07 -3 -3 0 3.83 5.12 3 3 0 0.87 4.61 3 3 0 10.87 5.01 -3 -3 0 3.18 2.94 -4 -3 0 2182.72 90.70 -4 -3 0 2190.99 99.91 4 3 0 2197.43 102.75 -5 -3 0 7.06 4.68 5 3 0 -6.12 9.26 5 3 0 -5.73 6.30 -5 -3 0 2.96 5.64 6 3 0 631.99 34.41 -6 -3 0 659.29 28.80 6 3 0 607.60 33.19 -6 -3 0 628.82 31.77 7 3 0 215.50 15.84 -7 -3 0 182.16 12.61 -7 -3 0 197.63 14.98 -8 -3 0 58.34 9.85 8 3 0 66.06 12.71 9 3 0 198.82 19.29 9 3 0 239.72 18.16 -9 -3 0 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2 19 2.15 17.34 4 2 19 121.79 20.95 5 2 19 66.56 19.03 6 2 19 73.40 19.93 7 2 19 24.38 20.16 -8 -2 -19 -7.27 19.01 -6 3 19 44.17 36.68 -5 3 19 -24.48 29.25 -4 3 19 74.99 28.17 -3 3 19 -1.90 24.04 -2 3 19 73.15 23.65 -1 3 19 160.75 25.28 0 3 19 62.84 19.73 1 3 19 113.72 21.54 2 3 19 4.68 17.42 3 3 19 264.74 24.78 4 3 19 17.52 18.31 5 3 19 73.04 18.83 6 3 19 139.34 21.04 -9 -3 -19 13.23 19.21 -5 4 19 58.97 33.38 -4 4 19 35.03 28.64 -3 4 19 10.68 23.70 -2 4 19 13.40 23.41 -1 4 19 53.42 22.59 0 4 19 136.70 21.82 1 4 19 5.43 18.16 2 4 19 134.69 20.39 3 4 19 12.67 16.31 4 4 19 120.93 20.02 5 4 19 45.01 17.49 6 4 19 57.50 17.52 -9 -4 -19 57.93 20.35 -5 5 19 22.83 32.17 -4 5 19 38.66 27.02 -3 5 19 15.85 23.93 -2 5 19 18.04 21.98 -1 5 19 151.47 23.79 0 5 19 -8.44 19.14 1 5 19 143.96 21.74 2 5 19 141.54 21.30 3 5 19 82.32 19.10 4 5 19 74.53 17.43 5 5 19 12.30 15.59 -5 6 19 14.15 30.01 -4 6 19 85.14 28.13 -3 6 19 -20.23 23.08 -2 6 19 57.14 22.21 -1 6 19 -6.21 20.73 0 6 19 138.49 22.72 1 6 19 34.70 19.77 2 6 19 98.58 18.24 3 6 19 169.14 20.40 4 6 19 46.35 16.09 5 6 19 67.13 14.86 -5 7 19 25.46 31.21 -4 7 19 -2.84 28.86 -3 7 19 78.80 27.06 -2 7 19 29.48 23.62 -1 7 19 102.96 23.66 0 7 19 20.91 19.52 1 7 19 123.91 21.23 2 7 19 104.19 18.76 3 7 19 0.97 15.74 4 7 19 122.21 17.19 -4 8 19 22.18 30.05 -3 8 19 -4.37 24.68 -2 8 19 61.20 25.15 -1 8 19 42.69 22.20 0 8 19 46.49 20.36 1 8 19 59.60 19.72 2 8 19 42.49 17.14 3 8 19 257.16 21.85 4 8 19 9.53 14.03 -4 9 19 19.67 29.52 -3 9 19 89.05 29.41 -2 9 19 52.42 26.12 -1 9 19 30.90 22.97 0 9 19 123.06 23.01 1 9 19 65.55 20.24 2 9 19 101.76 18.94 -3 10 19 17.73 30.28 -2 10 19 58.14 27.51 -1 10 19 153.31 26.82 0 10 19 27.21 21.33 -2 -5 20 18.70 29.43 -1 -5 20 -0.80 27.72 0 -5 20 19.22 29.49 1 -5 20 42.89 30.64 2 -5 20 18.53 30.79 -2 5 -20 25.44 24.56 3 -5 20 29.52 30.61 -3 5 -20 36.12 24.71 -3 -4 20 -12.43 28.64 -2 -4 20 1.95 27.63 -1 -4 20 14.46 26.31 0 -4 20 21.65 27.09 1 -4 20 -23.89 26.40 2 -4 20 84.67 27.16 3 -4 20 -23.55 28.89 -3 4 -20 -18.26 23.20 4 -4 20 18.68 30.73 -4 4 -20 39.97 23.15 -4 -3 20 42.27 30.94 -3 -3 20 64.01 29.44 -2 -3 20 31.79 26.05 -1 -3 20 37.47 24.74 0 -3 20 39.30 23.70 1 -3 20 132.60 25.81 2 -3 20 -18.69 24.62 3 -3 20 27.19 24.76 -4 3 -20 -9.72 20.70 4 -3 20 4.51 27.49 -5 3 -20 29.11 21.76 5 -3 20 5.11 28.80 -4 -2 20 20.50 30.89 -3 -2 20 -13.06 28.64 -2 -2 20 81.50 26.38 -1 -2 20 8.65 22.38 0 -2 20 52.61 22.94 1 -2 20 4.72 22.59 2 -2 20 128.84 25.93 3 -2 20 31.63 24.43 4 -2 20 -14.49 24.20 5 -2 20 27.68 28.17 -5 2 -20 26.63 20.19 -6 2 -20 6.39 20.41 6 -2 20 34.97 30.06 -4 -1 20 -0.85 29.84 -3 -1 20 55.91 29.50 -2 -1 20 6.01 25.49 -1 -1 20 104.00 25.98 0 -1 20 5.05 20.58 1 -1 20 8.61 20.27 2 -1 20 35.75 21.99 3 -1 20 62.71 22.68 4 -1 20 69.23 23.44 5 -1 20 -8.28 23.06 -6 1 -20 74.37 21.96 6 -1 20 6.53 26.02 -5 0 20 -18.46 34.44 -4 0 20 7.78 29.00 -3 0 20 -2.87 26.84 -1 0 20 1.08 22.91 0 0 20 101.41 24.21 1 0 20 -0.71 20.99 2 0 20 45.55 21.29 3 0 20 134.57 23.56 4 0 20 4.12 20.44 5 0 20 103.37 24.57 6 0 20 2.13 23.46 -7 0 -20 38.48 21.07 7 0 20 30.95 25.86 -5 1 20 46.21 33.62 -4 1 20 9.39 29.20 -3 1 20 28.51 26.20 -2 1 20 7.52 25.17 -1 1 20 142.67 26.17 0 1 20 58.98 23.18 1 1 20 -0.06 20.50 2 1 20 74.29 21.54 3 1 20 59.19 20.67 4 1 20 125.14 23.70 5 1 20 -2.40 21.30 6 1 20 122.50 24.66 7 1 20 6.12 24.14 -5 2 20 -6.96 32.31 -4 2 20 -5.80 28.45 -3 2 20 -11.26 25.48 -2 2 20 22.46 25.27 -1 2 20 43.60 24.10 0 2 20 102.13 22.60 1 2 20 97.97 21.28 2 2 20 -12.23 19.38 3 2 20 149.40 22.39 4 2 20 -11.84 19.85 5 2 20 83.49 21.36 6 2 20 29.31 22.24 7 2 20 5.55 21.84 -8 -2 -20 -6.41 20.66 -5 3 20 64.78 33.51 -4 3 20 -3.77 29.21 -3 3 20 -13.82 25.26 -2 3 20 29.77 23.87 -1 3 20 90.32 25.14 0 3 20 78.92 23.75 1 3 20 13.12 20.57 2 3 20 115.64 22.00 3 3 20 -4.77 19.91 4 3 20 158.75 22.73 5 3 20 44.97 20.34 6 3 20 14.99 20.50 -5 4 20 38.68 32.78 -4 4 20 18.17 29.36 -3 4 20 -7.21 25.32 -2 4 20 16.90 23.46 -1 4 20 54.58 22.99 0 4 20 31.48 22.37 1 4 20 148.69 22.63 2 4 20 34.62 21.21 3 4 20 69.22 20.88 4 4 20 7.82 19.52 5 4 20 130.11 20.94 6 4 20 94.10 19.75 -5 5 20 23.03 34.95 -4 5 20 9.47 29.00 -3 5 20 13.81 25.64 -2 5 20 44.24 26.05 -1 5 20 -10.97 21.38 0 5 20 124.68 24.52 1 5 20 3.11 20.02 2 5 20 94.92 20.74 3 5 20 87.74 20.61 4 5 20 43.32 18.34 5 5 20 48.86 18.46 -4 6 20 -5.48 30.58 -3 6 20 37.67 26.44 -2 6 20 13.68 23.95 -1 6 20 46.75 24.06 0 6 20 5.39 21.30 1 6 20 138.70 22.80 2 6 20 109.26 21.75 3 6 20 16.03 17.86 4 6 20 66.05 17.54 5 6 20 37.13 16.30 -4 7 20 59.42 30.25 -3 7 20 4.80 26.05 -2 7 20 57.66 26.79 -1 7 20 41.57 22.43 0 7 20 101.35 23.67 1 7 20 34.36 21.33 2 7 20 11.24 18.81 3 7 20 206.06 22.57 4 7 20 -11.19 16.10 -4 8 20 -7.17 32.27 -3 8 20 35.06 27.46 -2 8 20 11.10 26.29 -1 8 20 30.37 24.19 0 8 20 37.11 22.08 1 8 20 18.62 21.12 2 8 20 44.11 19.55 3 8 20 17.28 17.59 4 8 20 158.33 18.84 -3 9 20 -0.95 30.61 -2 9 20 17.61 27.68 -1 9 20 108.27 26.67 0 9 20 -9.68 23.31 1 9 20 100.50 21.89 2 9 20 27.91 19.32 3 9 20 208.63 22.60 -2 10 20 29.05 27.29 -1 10 20 24.61 26.46 0 10 20 90.51 25.05 -1 -4 21 5.07 27.94 0 -4 21 25.50 29.07 1 -4 21 41.13 27.50 2 -4 21 -12.52 27.50 -2 -3 21 42.61 28.88 -1 -3 21 42.85 28.85 0 -3 21 -1.67 25.26 1 -3 21 24.95 26.63 2 -3 21 98.93 29.46 3 -3 21 2.12 27.98 -4 3 -21 35.87 22.82 4 -3 21 63.01 30.08 -3 -2 21 26.05 29.44 -2 -2 21 -1.07 26.56 -1 -2 21 41.07 27.52 0 -2 21 0.94 25.12 1 -2 21 93.87 27.36 2 -2 21 25.55 25.58 3 -2 21 88.00 27.02 4 -2 21 -14.83 26.02 5 -2 21 -15.88 27.43 -5 2 -21 -23.45 21.67 -3 -1 21 26.23 29.29 -2 -1 21 33.53 26.55 -1 -1 21 18.31 25.46 0 -1 21 -26.97 23.92 1 -1 21 21.12 22.49 2 -1 21 29.05 24.02 3 -1 21 56.56 24.57 4 -1 21 37.51 25.01 5 -1 21 38.87 27.67 6 -1 21 -24.04 27.25 -6 1 -21 10.38 21.95 -4 0 21 -18.67 31.67 -3 0 21 85.77 30.29 -2 0 21 -5.44 26.59 -1 0 21 78.59 24.85 0 0 21 51.66 24.45 1 0 21 3.73 21.32 2 0 21 64.63 23.27 3 0 21 80.67 23.44 4 0 21 55.82 24.90 5 0 21 28.27 24.36 6 0 21 66.22 27.32 -4 1 21 20.04 33.86 -3 1 21 -4.34 29.36 -2 1 21 38.41 27.92 -1 1 21 35.84 25.84 0 1 21 154.16 25.59 1 1 21 -7.12 21.93 2 1 21 -1.01 21.26 3 1 21 58.22 23.69 4 1 21 -13.74 22.32 5 1 21 107.07 24.93 6 1 21 41.93 24.81 7 1 21 39.84 26.01 -4 2 21 4.17 33.82 -3 2 21 39.11 29.07 -2 2 21 33.11 25.56 -1 2 21 114.35 27.66 0 2 21 90.93 26.23 1 2 21 -5.17 22.21 2 2 21 128.20 24.07 3 2 21 0.52 20.86 4 2 21 169.85 25.63 5 2 21 10.89 21.60 6 2 21 28.35 24.26 -4 3 21 15.90 31.61 -3 3 21 -5.23 27.83 -2 3 21 17.23 27.62 -1 3 21 80.49 25.19 0 3 21 18.64 24.06 1 3 21 115.37 23.27 2 3 21 18.53 22.19 3 3 21 85.15 22.53 4 3 21 20.17 21.91 5 3 21 51.90 22.93 6 3 21 40.94 23.82 -4 4 21 38.09 34.03 -3 4 21 13.94 28.31 -2 4 21 16.37 25.62 -1 4 21 11.84 23.94 0 4 21 132.56 25.11 1 4 21 -17.32 22.31 2 4 21 69.51 22.55 3 4 21 82.34 23.02 4 4 21 63.79 21.61 5 4 21 73.10 21.79 -4 5 21 4.73 30.48 -3 5 21 19.46 30.74 -2 5 21 -14.53 26.94 -1 5 21 28.45 26.06 0 5 21 -18.63 22.84 1 5 21 184.33 26.98 2 5 21 19.79 21.33 3 5 21 69.54 21.88 4 5 21 34.45 20.91 5 5 21 52.54 19.89 -4 6 21 50.79 34.46 -3 6 21 -6.06 27.98 -2 6 21 65.03 26.79 -1 6 21 0.80 25.33 0 6 21 71.03 24.94 1 6 21 6.08 21.82 2 6 21 53.01 23.27 3 6 21 68.14 21.32 4 6 21 -0.49 19.75 5 6 21 47.82 18.58 -3 7 21 82.39 32.40 -2 7 21 18.20 28.53 -1 7 21 58.91 26.92 0 7 21 85.59 25.13 1 7 21 123.07 23.84 2 7 21 113.93 23.56 3 7 21 3.90 20.38 4 7 21 155.45 22.26 -3 8 21 -11.21 31.50 -2 8 21 10.08 29.66 -1 8 21 30.44 26.65 0 8 21 14.96 24.12 1 8 21 11.52 23.04 2 8 21 60.61 21.95 3 8 21 154.38 23.77 4 8 21 6.01 18.24 -2 9 21 47.72 30.78 -1 9 21 7.87 27.00 0 9 21 112.58 26.57 1 9 21 -25.36 22.95 2 9 21 43.58 22.03 3 9 21 -1.04 19.47 -1 10 21 53.65 29.33 0 10 21 16.35 27.27 1 10 21 113.53 26.39 0 -3 22 -4.57 27.37 1 -3 22 18.99 29.16 -1 -2 22 -7.56 26.79 0 -2 22 65.23 27.20 1 -2 22 -14.32 27.42 2 -2 22 -22.68 24.80 3 -2 22 -9.69 27.40 -2 -1 22 18.65 28.20 -1 -1 22 54.95 28.87 0 -1 22 -5.91 24.27 1 -1 22 28.29 26.80 2 -1 22 25.40 26.26 3 -1 22 19.94 26.21 4 -1 22 34.81 26.96 -3 0 22 8.56 30.27 -2 0 22 29.20 28.46 -1 0 22 -14.93 25.28 0 0 22 77.52 27.98 1 0 22 6.47 25.26 2 0 22 35.10 25.28 3 0 22 90.56 25.98 4 0 22 58.13 25.58 5 0 22 25.28 25.44 -3 1 22 52.45 31.47 -2 1 22 9.24 29.35 -1 1 22 126.88 28.13 0 1 22 9.90 25.80 1 1 22 -0.91 24.22 2 1 22 70.32 25.02 3 1 22 -3.16 23.33 4 1 22 58.94 26.25 5 1 22 -9.83 24.83 6 1 22 28.57 25.39 -3 2 22 7.84 30.18 -2 2 22 17.35 27.87 -1 2 22 38.62 27.92 0 2 22 33.42 26.67 1 2 22 80.71 24.32 2 2 22 21.51 23.30 3 2 22 40.29 25.15 4 2 22 -26.08 23.39 5 2 22 103.46 26.81 6 2 22 8.97 24.94 -3 3 22 15.49 30.15 -2 3 22 44.58 30.33 -1 3 22 10.43 27.82 0 3 22 115.43 26.49 1 3 22 21.20 24.82 2 3 22 39.13 24.29 3 3 22 1.39 24.14 4 3 22 80.06 24.98 5 3 22 -0.02 24.25 6 3 22 8.70 24.85 -3 4 22 -16.08 30.41 -2 4 22 -7.56 27.42 -1 4 22 113.75 30.29 0 4 22 16.82 26.38 1 4 22 69.41 25.69 2 4 22 4.86 25.23 3 4 22 85.00 23.79 4 4 22 59.59 23.55 5 4 22 39.21 24.41 -3 5 22 7.67 30.49 -2 5 22 25.60 30.96 -1 5 22 9.33 27.88 0 5 22 59.59 25.17 1 5 22 28.87 24.88 2 5 22 69.74 24.01 3 5 22 44.88 23.90 4 5 22 40.10 23.38 5 5 22 44.77 22.31 -3 6 22 7.89 30.05 -2 6 22 1.82 30.66 -1 6 22 13.58 28.41 0 6 22 9.64 25.69 1 6 22 59.64 25.21 2 6 22 34.22 22.92 3 6 22 2.45 22.59 4 6 22 79.65 23.84 -2 7 22 22.64 31.32 -1 7 22 19.31 29.05 0 7 22 5.46 26.08 1 7 22 -15.00 23.49 2 7 22 21.58 23.91 3 7 22 67.28 24.10 4 7 22 3.18 21.91 -2 8 22 63.50 33.04 -1 8 22 4.22 29.08 0 8 22 54.59 27.32 1 8 22 24.59 25.91 2 8 22 33.41 23.87 3 8 22 18.92 22.62 4 8 22 95.55 22.90 -1 9 22 47.45 30.37 0 9 22 12.46 28.97 1 9 22 89.11 27.48 2 9 22 15.35 23.20 3 9 22 74.71 22.70 0 10 22 68.09 31.08 1 10 22 -0.44 26.75 0 -1 23 59.69 29.63 1 -1 23 -18.86 28.17 2 -1 23 28.80 27.68 -1 0 23 28.06 27.92 0 0 23 -5.36 28.60 1 0 23 7.55 27.49 2 0 23 9.73 27.24 3 0 23 -5.30 26.24 4 0 23 72.85 30.02 -1 1 23 24.81 30.33 0 1 23 36.31 29.40 1 1 23 46.52 27.59 2 1 23 9.85 26.43 3 1 23 42.66 26.71 4 1 23 8.45 27.70 -2 2 23 8.87 29.90 -1 2 23 35.78 31.08 0 2 23 53.81 27.39 1 2 23 21.65 27.65 2 2 23 33.81 28.03 3 2 23 9.26 27.21 4 2 23 55.21 27.57 5 2 23 -4.51 27.66 -2 3 23 39.09 32.71 -1 3 23 24.67 31.23 0 3 23 -7.85 26.06 1 3 23 86.03 28.90 2 3 23 -16.07 25.54 3 3 23 59.65 27.69 4 3 23 3.94 25.93 5 3 23 17.96 26.50 -2 4 23 36.11 30.50 -1 4 23 8.86 30.51 0 4 23 84.03 30.07 1 4 23 1.43 27.25 2 4 23 115.82 29.52 3 4 23 36.52 26.39 4 4 23 27.75 26.80 5 4 23 45.75 26.72 -2 5 23 -9.01 33.27 -1 5 23 58.96 31.95 0 5 23 2.45 28.48 1 5 23 73.54 28.48 2 5 23 -10.51 26.97 3 5 23 56.37 26.39 4 5 23 184.42 28.62 5 5 23 1.48 25.43 -1 6 23 15.08 31.24 0 6 23 67.12 29.84 1 6 23 64.18 29.69 2 6 23 36.68 27.20 3 6 23 39.16 25.06 4 6 23 7.15 25.27 -1 7 23 39.77 32.07 0 7 23 74.83 29.72 1 7 23 38.62 28.90 2 7 23 28.21 26.65 3 7 23 15.39 25.07 4 7 23 99.30 25.05 0 8 23 21.63 31.33 1 8 23 34.94 29.24 2 8 23 2.45 27.01 3 8 23 62.86 25.14 0 9 23 46.21 30.88 1 9 23 5.49 28.65 2 9 23 75.12 27.16 3 9 23 1.85 24.15 0 2 24 -11.38 30.80 1 2 24 39.32 30.51 2 2 24 5.35 30.31 3 2 24 47.92 28.62 0 3 24 21.85 29.77 1 3 24 11.02 29.59 2 3 24 50.40 29.47 3 3 24 33.82 29.96 4 3 24 12.59 28.68 0 4 24 1.93 31.22 1 4 24 64.38 30.71 2 4 24 -6.83 30.13 3 4 24 46.18 29.57 4 4 24 15.53 27.75 0 5 24 34.14 31.96 1 5 24 1.73 31.76 2 5 24 42.33 28.74 3 5 24 81.57 29.61 4 5 24 11.03 27.84 0 6 24 20.67 31.60 1 6 24 53.14 32.44 2 6 24 12.81 29.50 3 6 24 36.13 27.91 4 6 24 73.77 28.78 1 7 24 27.31 29.62 2 7 24 -9.18 28.15 3 7 24 -11.89 27.81 4 7 24 7.51 27.47 2 8 24 33.58 30.66 3 8 24 8.85 28.66 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 65491 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 -0.21928(3) 0.28957(2) 0.75359(2) 0.02734(8) Uani 1 1 d . . . . . Cl1 Cl -0.03854(19) 0.18481(13) 0.66884(10) 0.0406(4) Uani 1 1 d . . . . . Cl2 Cl -0.46395(16) 0.32677(12) 0.83497(10) 0.0335(3) Uani 1 1 d . . . . . N1 N 0.5478(5) 0.0536(4) 1.2380(3) 0.0265(11) Uani 1 1 d . . . . . C1 C 0.4461(6) 0.0696(4) 1.1779(4) 0.0233(12) Uani 1 1 d . . . . . C2 C 0.2987(6) 0.0333(4) 1.1992(4) 0.0233(12) Uani 1 1 d . . . . . H2 H 0.2660 -0.0032 1.2532 0.028 Uiso 1 1 calc R U . . . C3 C 0.2022(6) 0.0517(4) 1.1398(3) 0.0229(12) Uani 1 1 d . . . . . H3 H 0.1019 0.0281 1.1541 0.027 Uiso 1 1 calc R U . . . C4 C 0.2466(6) 0.1032(5) 1.0606(4) 0.0255(12) Uani 1 1 d . . . . . C5 C 0.3954(7) 0.1367(5) 1.0413(4) 0.0314(14) Uani 1 1 d . . . . . H5 H 0.4294 0.1715 0.9872 0.038 Uiso 1 1 calc R U . . . C6 C 0.4922(6) 0.1206(5) 1.0985(4) 0.0291(13) Uani 1 1 d . . . . . H6 H 0.5923 0.1445 1.0838 0.035 Uiso 1 1 calc R U . . . C7 C 0.1397(6) 0.1248(5) 0.9972(4) 0.0278(13) Uani 1 1 d . . . . . C8 C -0.0247(7) 0.1519(5) 1.0134(4) 0.0359(15) Uani 1 1 d . . . . . H8 H -0.0732 0.1523 1.0661 0.043 Uiso 1 1 calc R U . . . C9 C -0.1168(7) 0.1783(6) 0.9503(4) 0.0375(15) Uani 1 1 d . . . . . H9 H -0.2288 0.1981 0.9617 0.045 Uiso 1 1 calc R U . . . N2 N -0.0584(5) 0.1777(4) 0.8758(3) 0.0301(11) Uani 1 1 d . . . . . C10 C 0.1007(7) 0.1479(5) 0.8614(4) 0.0298(13) Uani 1 1 d . . . . . H10 H 0.1451 0.1439 0.8086 0.036 Uiso 1 1 calc R U . . . C11 C 0.2018(7) 0.1230(5) 0.9187(4) 0.0322(14) Uani 1 1 d . . . . . H11 H 0.3133 0.1046 0.9051 0.039 Uiso 1 1 calc R U . . . C12 C 0.6391(6) 0.1391(4) 1.2329(4) 0.0241(12) Uani 1 1 d . . . . . C13 C 0.7949(6) 0.1054(4) 1.2533(4) 0.0288(14) Uani 1 1 d . . . . . H13 H 0.8414 0.0249 1.2687 0.035 Uiso 1 1 calc R U . . . C14 C 0.8806(6) 0.1896(5) 1.2510(4) 0.0284(13) Uani 1 1 d . . . . . H14 H 0.9845 0.1658 1.2672 0.034 Uiso 1 1 calc R U . . . C15 C 0.8196(6) 0.3081(5) 1.2259(4) 0.0280(13) Uani 1 1 d . . . . . C16 C 0.6682(6) 0.3408(5) 1.2024(4) 0.0326(15) Uani 1 1 d . . . . . H16 H 0.6251 0.4214 1.1839 0.039 Uiso 1 1 calc R U . . . C17 C 0.5786(6) 0.2588(4) 1.2052(4) 0.0315(14) Uani 1 1 d . . . . . H17 H 0.4754 0.2835 1.1884 0.038 Uiso 1 1 calc R U . . . C18 C 0.9123(7) 0.3968(5) 1.2291(4) 0.0307(14) Uani 1 1 d . . . . . C19 C 0.8361(7) 0.4972(5) 1.2532(4) 0.0328(15) Uani 1 1 d . . . . . H19 H 0.7241 0.5115 1.2663 0.039 Uiso 1 1 calc R U . . . C20 C 0.9248(7) 0.5754(5) 1.2578(4) 0.0324(14) Uani 1 1 d . . . . . H20 H 0.8714 0.6428 1.2753 0.039 Uiso 1 1 calc R U . . . N3 N -0.0822(5) 0.4385(4) 0.7612(3) 0.0285(11) Uani 1 1 d . . . . . C21 C -0.1545(7) 0.5333(5) 0.7845(4) 0.0353(15) Uani 1 1 d . . . . . H21 H -0.2664 0.5445 0.7980 0.042 Uiso 1 1 calc R U . . . C22 C -0.0744(7) 0.6185(5) 0.7904(4) 0.0370(16) Uani 1 1 d . . . . . H22 H -0.1309 0.6856 0.8075 0.044 Uiso 1 1 calc R U . . . C23 C -0.4435(6) 0.9538(4) 0.3041(4) 0.0236(12) Uani 1 1 d . . . . . C24 C -0.4474(6) 0.8436(4) 0.2939(4) 0.0256(12) Uani 1 1 d . . . . . H24 H -0.4602 0.8357 0.2430 0.031 Uiso 1 1 calc R U . . . C25 C -0.4327(6) 0.7470(5) 0.3583(4) 0.0287(13) Uani 1 1 d . . . . . H25 H -0.4339 0.6726 0.3507 0.034 Uiso 1 1 calc R U . . . C26 C -0.4160(6) 0.7554(5) 0.4334(4) 0.0274(13) Uani 1 1 d . . . . . C27 C -0.4168(6) 0.8648(5) 0.4431(4) 0.0304(13) Uani 1 1 d . . . . . H27 H -0.4084 0.8727 0.4946 0.036 Uiso 1 1 calc R U . . . C28 C -0.4293(6) 0.9625(5) 0.3798(4) 0.0270(13) Uani 1 1 d . . . . . H28 H -0.4283 1.0365 0.3881 0.032 Uiso 1 1 calc R U . . . C29 C -0.3925(7) 0.6490(5) 0.5019(4) 0.0306(14) Uani 1 1 d . . . . . C30 C -0.3074(8) 0.5432(5) 0.4899(4) 0.0418(16) Uani 1 1 d . . . . . H30 H -0.2688 0.5354 0.4372 0.050 Uiso 1 1 calc R U . . . C31 C -0.2785(9) 0.4482(6) 0.5557(4) 0.0455(18) Uani 1 1 d . . . . . H31 H -0.2190 0.3765 0.5463 0.055 Uiso 1 1 calc R U . . . N4 N -0.3292(6) 0.4524(4) 0.6301(3) 0.0373(13) Uani 1 1 d . . . . . C32 C -0.4159(7) 0.5547(5) 0.6414(4) 0.0373(15) Uani 1 1 d . . . . . H32 H -0.4542 0.5598 0.6946 0.045 Uiso 1 1 calc R U . . . C33 C -0.4518(7) 0.6527(5) 0.5794(4) 0.0348(15) Uani 1 1 d . . . . . H33 H -0.5169 0.7220 0.5902 0.042 Uiso 1 1 calc R U . . . C34 C 0.9619(10) 0.8012(9) 0.5420(6) 0.083(3) Uani 1 1 d . . . . . H34 H 0.9337 0.8293 0.4859 0.099 Uiso 1 1 calc R U . . . Cl3 Cl 0.8225(3) 0.8831(4) 0.5993(2) 0.1371(15) Uani 1 1 d . . . . . Cl4 Cl 0.9575(3) 0.6587(3) 0.57186(19) 0.1023(9) Uani 1 1 d . . . . . Cl5 Cl 1.1549(3) 0.8290(4) 0.5397(2) 0.1286(13) Uani 1 1 d . . . . . Cl6 Cl 1.0867(8) 0.4136(4) 0.9610(4) 0.1039(17) Uani 0.5 1 d D . P . . Cl7 Cl 0.7154(16) 0.4474(8) 0.9813(7) 0.1039(17) Uani 0.25 1 d D . P . . C36 C 0.897(2) 0.460(3) 1.006(2) 0.1039(17) Uani 0.25 1 d D . P . . H36 H 0.9001 0.3999 1.0586 0.125 Uiso 0.25 1 calc R U P . . 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 0.02757(11) 0.02572(11) 0.03077(15) -0.00797(9) -0.00549(9) -0.00639(8) Cl1 0.0468(9) 0.0380(8) 0.0309(10) -0.0111(7) -0.0073(7) 0.0098(7) Cl2 0.0301(7) 0.0354(7) 0.0310(9) -0.0038(7) -0.0028(6) -0.0044(6) N1 0.028(2) 0.021(2) 0.030(3) 0.001(2) -0.014(2) -0.0063(19) C1 0.025(3) 0.023(2) 0.025(3) -0.010(2) -0.008(2) -0.001(2) C2 0.022(2) 0.024(3) 0.023(3) -0.005(2) -0.003(2) -0.004(2) C3 0.018(2) 0.030(3) 0.020(3) -0.003(2) -0.005(2) -0.004(2) C4 0.025(3) 0.026(3) 0.027(4) -0.009(3) -0.004(2) -0.002(2) C5 0.034(3) 0.035(3) 0.026(4) -0.004(3) -0.007(3) -0.010(3) C6 0.023(3) 0.035(3) 0.029(4) -0.001(3) -0.004(2) -0.011(2) C7 0.029(3) 0.026(3) 0.028(4) -0.003(3) -0.010(3) -0.006(2) C8 0.031(3) 0.045(3) 0.029(4) -0.007(3) -0.001(3) -0.005(3) C9 0.024(3) 0.055(4) 0.032(4) -0.005(3) -0.010(3) -0.006(3) N2 0.033(3) 0.037(3) 0.023(3) -0.005(2) -0.011(2) -0.009(2) C10 0.036(3) 0.030(3) 0.023(4) -0.006(3) -0.006(3) -0.006(2) C11 0.030(3) 0.037(3) 0.028(4) -0.009(3) -0.007(3) 0.002(2) C12 0.027(3) 0.020(2) 0.029(4) -0.011(2) -0.004(2) -0.006(2) C13 0.024(3) 0.019(2) 0.041(4) -0.008(3) -0.005(3) 0.003(2) C14 0.025(3) 0.026(3) 0.037(4) -0.013(3) -0.014(3) 0.001(2) C15 0.030(3) 0.025(3) 0.032(4) -0.011(3) -0.003(3) -0.009(2) C16 0.031(3) 0.021(3) 0.044(4) -0.005(3) -0.008(3) -0.005(2) C17 0.028(3) 0.024(3) 0.043(4) -0.004(3) -0.015(3) -0.002(2) C18 0.031(3) 0.027(3) 0.034(4) -0.004(3) -0.005(3) -0.011(2) C19 0.026(3) 0.031(3) 0.044(4) -0.015(3) 0.001(3) -0.006(2) C20 0.031(3) 0.026(3) 0.043(4) -0.014(3) -0.004(3) -0.005(2) N3 0.029(2) 0.020(2) 0.038(3) -0.008(2) -0.007(2) -0.0055(19) C21 0.025(3) 0.039(3) 0.045(4) -0.016(3) -0.004(3) -0.008(3) C22 0.027(3) 0.035(3) 0.050(5) -0.017(3) 0.001(3) -0.005(2) C23 0.020(2) 0.023(3) 0.027(3) -0.004(2) -0.006(2) -0.003(2) C24 0.028(3) 0.024(3) 0.028(4) -0.008(2) -0.006(2) -0.006(2) C25 0.032(3) 0.020(3) 0.035(4) -0.006(3) -0.007(3) -0.006(2) C26 0.027(3) 0.024(3) 0.029(4) -0.005(3) -0.007(2) 0.000(2) C27 0.034(3) 0.032(3) 0.025(4) -0.006(3) -0.005(3) -0.004(2) C28 0.033(3) 0.022(3) 0.028(4) -0.009(3) -0.007(3) -0.002(2) C29 0.031(3) 0.027(3) 0.030(4) -0.001(3) -0.005(3) -0.004(2) C30 0.054(4) 0.041(4) 0.024(4) -0.008(3) -0.004(3) 0.005(3) C31 0.064(4) 0.032(3) 0.034(4) -0.008(3) -0.009(4) 0.007(3) N4 0.052(3) 0.026(2) 0.033(4) -0.004(2) -0.012(3) -0.003(2) C32 0.049(4) 0.035(3) 0.026(4) -0.003(3) -0.009(3) -0.008(3) C33 0.036(3) 0.032(3) 0.029(4) -0.003(3) -0.005(3) 0.003(3) C34 0.058(5) 0.121(8) 0.078(8) -0.054(7) -0.027(5) 0.018(5) Cl3 0.0916(19) 0.222(4) 0.114(3) -0.115(3) -0.0523(19) 0.060(2) Cl4 0.0738(16) 0.129(2) 0.082(2) -0.0087(18) 0.0083(14) -0.0089(16) Cl5 0.0835(18) 0.207(4) 0.136(3) -0.097(3) -0.0129(19) -0.041(2) Cl6 0.161(5) 0.049(2) 0.090(4) -0.015(2) 0.013(4) -0.020(3) Cl7 0.161(5) 0.049(2) 0.090(4) -0.015(2) 0.013(4) -0.020(3) C36 0.161(5) 0.049(2) 0.090(4) -0.015(2) 0.013(4) -0.020(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' H H 0.0000 0.0000 '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 Cl1 Hg1 Cl2 153.14(6) . . Cl1 Hg1 N3 103.90(12) . . Cl2 Hg1 N3 102.96(12) . . Cl1 Hg1 N2 90.98(12) . . Cl2 Hg1 N2 94.15(12) . . N3 Hg1 N2 79.18(15) . . Cl1 Hg1 N4 92.02(13) . . Cl2 Hg1 N4 91.22(13) . . N3 Hg1 N4 82.74(16) . . N2 Hg1 N4 161.87(15) . . C12 N1 C23 119.0(4) . 1_646 C12 N1 C1 120.0(4) . . C23 N1 C1 121.0(4) 1_646 . C6 C1 C2 119.5(5) . . C6 C1 N1 120.4(5) . . C2 C1 N1 120.1(5) . . C3 C2 C1 118.6(5) . . C3 C2 H2 120.7 . . C1 C2 H2 120.7 . . C4 C3 C2 122.3(5) . . C4 C3 H3 118.9 . . C2 C3 H3 118.9 . . C3 C4 C5 117.6(5) . . C3 C4 C7 121.7(5) . . C5 C4 C7 120.6(5) . . C6 C5 C4 121.4(6) . . C6 C5 H5 119.3 . . C4 C5 H5 119.3 . . C5 C6 C1 120.6(5) . . C5 C6 H6 119.7 . . C1 C6 H6 119.7 . . C8 C7 C11 117.5(6) . . C8 C7 C4 121.5(6) . . C11 C7 C4 121.0(5) . . C7 C8 C9 118.4(6) . . C7 C8 H8 120.8 . . C9 C8 H8 120.8 . . N2 C9 C8 124.3(6) . . N2 C9 H9 117.9 . . C8 C9 H9 117.9 . . C9 N2 C10 116.7(5) . . C9 N2 Hg1 122.4(4) . . C10 N2 Hg1 118.1(4) . . N2 C10 C11 123.6(6) . . N2 C10 H10 118.2 . . C11 C10 H10 118.2 . . C10 C11 C7 119.5(5) . . C10 C11 H11 120.2 . . C7 C11 H11 120.2 . . C13 C12 C17 118.3(5) . . C13 C12 N1 120.3(5) . . C17 C12 N1 121.3(5) . . C14 C13 C12 119.8(5) . . C14 C13 H13 120.1 . . C12 C13 H13 120.1 . . C13 C14 C15 122.0(5) . . C13 C14 H14 119.0 . . C15 C14 H14 119.0 . . C16 C15 C14 117.9(5) . . C16 C15 C18 121.6(5) . . C14 C15 C18 120.3(5) . . C17 C16 C15 121.5(5) . . C17 C16 H16 119.3 . . C15 C16 H16 119.3 . . C16 C17 C12 120.4(5) . . C16 C17 H17 119.8 . . C12 C17 H17 119.8 . . C22 C18 C19 117.9(5) 2_667 . C22 C18 C15 121.7(5) 2_667 . C19 C18 C15 120.4(5) . . C20 C19 C18 119.2(5) . . C20 C19 H19 120.4 . . C18 C19 H19 120.4 . . N3 C20 C19 123.4(5) 2_667 . N3 C20 H20 118.3 2_667 . C19 C20 H20 118.3 . . C21 N3 C20 117.4(5) . 2_667 C21 N3 Hg1 123.3(4) . . C20 N3 Hg1 119.3(4) 2_667 . N3 C21 C22 123.3(5) . . N3 C21 H21 118.4 . . C22 C21 H21 118.4 . . C18 C22 C21 118.8(6) 2_667 . C18 C22 H22 120.6 2_667 . C21 C22 H22 120.6 . . C28 C23 C24 118.6(5) . . C28 C23 N1 120.9(5) . 1_464 C24 C23 N1 120.5(5) . 1_464 C25 C24 C23 119.5(6) . . C25 C24 H24 120.2 . . C23 C24 H24 120.2 . . C24 C25 C26 121.8(5) . . C24 C25 H25 119.1 . . C26 C25 H25 119.1 . . C25 C26 C27 118.0(5) . . C25 C26 C29 121.2(5) . . C27 C26 C29 120.8(6) . . C28 C27 C26 121.5(6) . . C28 C27 H27 119.2 . . C26 C27 H27 119.2 . . C27 C28 C23 120.5(5) . . C27 C28 H28 119.8 . . C23 C28 H28 119.8 . . C33 C29 C30 117.3(5) . . C33 C29 C26 121.6(5) . . C30 C29 C26 121.1(6) . . C29 C30 C31 119.4(6) . . C29 C30 H30 120.3 . . C31 C30 H30 120.3 . . N4 C31 C30 123.6(6) . . N4 C31 H31 118.2 . . C30 C31 H31 118.2 . . C31 N4 C32 116.7(5) . . C31 N4 Hg1 122.5(4) . . C32 N4 Hg1 119.4(4) . . N4 C32 C33 123.4(6) . . N4 C32 H32 118.3 . . C33 C32 H32 118.3 . . C29 C33 C32 119.5(6) . . C29 C33 H33 120.3 . . C32 C33 H33 120.3 . . Cl4 C34 Cl3 112.9(6) . . Cl4 C34 Cl5 111.8(5) . . Cl3 C34 Cl5 110.4(5) . . Cl4 C34 H34 107.1 . . Cl3 C34 H34 107.1 . . Cl5 C34 H34 107.1 . . C36 Cl6 C36 75.1(12) . 2_767 Cl6 C36 Cl7 127.1(18) . . Cl6 C36 Cl6 104.9(12) . 2_767 Cl7 C36 Cl6 120.5(14) . 2_767 Cl6 C36 H36 99.1 . . Cl7 C36 H36 99.1 . . Cl6 C36 H36 99.1 2_767 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Hg1 Cl1 2.3809(16) . Hg1 Cl2 2.3818(15) . Hg1 N3 2.417(4) . Hg1 N2 2.630(5) . Hg1 N4 2.637(5) . N1 C12 1.415(6) . N1 C23 1.420(7) 1_646 N1 C1 1.431(7) . C1 C6 1.387(8) . C1 C2 1.404(7) . C2 C3 1.383(7) . C2 H2 0.9500 . C3 C4 1.381(8) . C3 H3 0.9500 . C4 C5 1.401(7) . C4 C7 1.498(8) . C5 C6 1.359(8) . C5 H5 0.9500 . C6 H6 0.9500 . C7 C8 1.392(8) . C7 C11 1.394(9) . C8 C9 1.396(9) . C8 H8 0.9500 . C9 N2 1.320(8) . C9 H9 0.9500 . N2 C10 1.348(7) . C10 C11 1.371(8) . C10 H10 0.9500 . C11 H11 0.9500 . C12 C13 1.401(7) . C12 C17 1.404(7) . C13 C14 1.380(7) . C13 H13 0.9500 . C14 C15 1.388(7) . C14 H14 0.9500 . C15 C16 1.384(8) . C15 C18 1.498(7) . C16 C17 1.378(7) . C16 H16 0.9500 . C17 H17 0.9500 . C18 C22 1.376(8) 2_667 C18 C19 1.390(8) . C19 C20 1.374(7) . C19 H19 0.9500 . C20 N3 1.337(7) 2_667 C20 H20 0.9500 . N3 C21 1.319(7) . N3 C20 1.337(7) 2_667 C21 C22 1.401(8) . C21 H21 0.9500 . C22 C18 1.376(8) 2_667 C22 H22 0.9500 . C23 C28 1.387(8) . C23 C24 1.405(7) . C23 N1 1.420(7) 1_464 C24 C25 1.380(8) . C24 H24 0.9500 . C25 C26 1.381(9) . C25 H25 0.9500 . C26 C27 1.382(8) . C26 C29 1.498(8) . C27 C28 1.375(8) . C27 H27 0.9500 . C28 H28 0.9500 . C29 C33 1.379(9) . C29 C30 1.383(8) . C30 C31 1.396(9) . C30 H30 0.9500 . C31 N4 1.314(9) . C31 H31 0.9500 . N4 C32 1.348(8) . C32 C33 1.384(8) . C32 H32 0.9500 . C33 H33 0.9500 . C34 Cl4 1.668(11) . C34 Cl3 1.753(9) . C34 Cl5 1.775(9) . C34 H34 1.0000 . Cl6 C36 1.748(18) . Cl6 C36 1.83(3) 2_767 Cl7 C36 1.752(19) . C36 Cl6 1.83(3) 2_767 C36 H36 1.0000 .