#------------------------------------------------------------------------------ #$Date: 2021-11-22 12:14:00 +0200 (Mon, 22 Nov 2021) $ #$Revision: 270799 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565344.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_1565344 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 '2(C51 H36 Cl2 Hg N4),4(C0.50 H0.50 Cl1.50),solvent' _chemical_formula_sum 'C105 H75 Cl13 Hg2 N8' _chemical_formula_weight 2310.76 _space_group_crystal_system monoclinic _space_group_IT_number 13 _space_group_name_Hall '-P 2yc' _space_group_name_H-M_alt 'P 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/6 _cell_angle_alpha 90 _cell_angle_beta 104.749(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.669(2) _cell_length_b 20.792(3) _cell_length_c 21.234(3) _cell_measurement_reflns_used 65000 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 25. _cell_measurement_theta_min 2.5 _cell_volume 5409.0(14) _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 0.999 _diffrn_measured_fraction_theta_max 0.986 _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 0.1567 _diffrn_reflns_av_unetI/netI 0.1832 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.986 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 65004 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.173 _diffrn_reflns_theta_min 1.929 _exptl_absorpt_coefficient_mu 3.203 _exptl_absorpt_correction_T_max 0.765 _exptl_absorpt_correction_T_min 0.738 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.419 _exptl_crystal_description prism _exptl_crystal_F_000 2284 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.090 _refine_diff_density_max 1.521 _refine_diff_density_min -1.957 _refine_diff_density_rms 0.175 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 598 _refine_ls_number_reflns 15802 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.097 _refine_ls_R_factor_all 0.1990 _refine_ls_R_factor_gt 0.0868 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.007 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1214P)^2^+2.2214P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2100 _refine_ls_wR_factor_ref 0.2608 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 7162 _reflns_number_total 15802 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file 2-HgCl2s4297.cif _cod_data_source_block e4297a_a _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_original_cell_volume 5409.3(15) _cod_original_sg_symbol_H-M 'P 2/c' _cod_database_code 1565344 _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 0.740 _shelx_estimated_absorpt_t_max 0.761 _shelxl_version_number 2014/6 _shelx_res_file ; TITL e4297a_a.res in P2/c CELL 0.71073 12.6694 20.7920 21.2343 90.000 104.749 90.000 ZERR 2.000 0.0020 0.0032 0.0034 0.000 0.005 0.000 LATT 1 SYMM -X, Y, 1/2-Z SFAC C Cl Hg N H UNIT 210 26 4 16 150 OMIT -1 1 3 OMIT -2 1 3 OMIT 1 0 2 OMIT -3 1 1 OMIT 0 2 1 OMIT -1 0 2 OMIT -2 2 1 OMIT -4 2 4 OMIT 0 2 2 OMIT -1 1 4 L.S. 1 0 31 ACTA BOND $H FMAP 2 PLAN 2 SIZE 0.09 0.10 0.10 DFIX 1.74 0.02 C57 CL3 C57 CL4 C57 CL5 DFIX 1.74 0.02 C58 CL6 C58 CL7 C58 CL8 DFIX 1.39 0.02 C1 N1 C1 C2 C2 C3 DFIX 1.39 0.02 C4 C5 C5 C6 C6 C7 TEMP -100 ABIN WGHT 0.121400 2.221400 FVAR 0.10767 HG1 3 0.500000 0.117069 0.750000 10.50000 0.05427 0.03434 = 0.05947 0.00000 0.03120 0.00000 HG2 3 0.000000 1.176003 1.250000 10.50000 0.04491 0.03412 = 0.04767 0.00000 0.02738 0.00000 CL1 2 0.334735 0.088762 0.671681 11.00000 0.05696 0.05804 = 0.05760 -0.00428 0.02351 -0.00675 CL2 2 0.174531 1.203209 1.318352 11.00000 0.04157 0.06782 = 0.05390 -0.00315 0.02335 -0.00478 N1 4 0.500000 0.232799 0.750000 10.50000 0.16504 0.06243 = 0.06143 0.00000 0.03868 0.00000 C1 1 0.468618 0.269793 0.696731 11.00000 0.16766 0.03513 = 0.09243 -0.00549 0.06124 -0.00407 AFIX 43 H1 5 0.443168 0.247464 0.656700 11.00000 -1.20000 AFIX 0 C2 1 0.468461 0.335483 0.692500 11.00000 0.15839 0.03354 = 0.09502 -0.00506 0.05450 -0.00146 AFIX 43 H2 5 0.447309 0.355994 0.651217 11.00000 -1.20000 AFIX 0 C3 1 0.500000 0.372548 0.750000 10.50000 0.17791 0.03988 = 0.09753 0.00000 0.05475 0.00000 C4 1 0.500000 0.442450 0.750000 10.50000 0.17986 0.02191 = 0.09671 0.00000 0.07354 0.00000 C5 1 0.529576 0.476583 0.701993 11.00000 0.18649 0.05893 = 0.08418 0.00468 0.06386 0.01392 AFIX 43 H5 5 0.545850 0.453832 0.666820 11.00000 -1.20000 AFIX 0 C6 1 0.536632 0.543445 0.702922 11.00000 0.13769 0.02714 = 0.09133 -0.00099 0.06714 -0.01156 AFIX 43 H6 5 0.565646 0.566013 0.672215 11.00000 -1.20000 AFIX 0 C7 1 0.500000 0.575703 0.750000 10.50000 0.12508 0.01174 = 0.07138 0.00000 0.04981 0.00000 C8 1 0.500000 0.647738 0.750000 10.50000 0.06667 0.02717 = 0.07790 0.00000 0.02769 0.00000 C9 1 0.416822 0.683223 0.765739 11.00000 0.05865 0.02981 = 0.07527 -0.00030 0.03025 -0.01326 AFIX 43 H9 5 0.357811 0.660787 0.775739 11.00000 -1.20000 AFIX 0 C10 1 0.416719 0.749497 0.767381 11.00000 0.04010 0.02936 = 0.06089 0.00390 0.02779 0.00802 AFIX 43 H10 5 0.360255 0.771852 0.780276 11.00000 -1.20000 AFIX 0 C11 1 0.500000 0.783668 0.750000 10.50000 0.04853 0.02720 = 0.04482 0.00000 0.02858 0.00000 N2 4 0.500000 0.851591 0.750000 10.50000 0.03284 0.02833 = 0.04098 0.00000 0.01745 0.00000 C12 1 0.451769 0.886221 0.793582 11.00000 0.03278 0.03045 = 0.04702 0.00008 0.02318 -0.00098 C13 1 0.461312 0.864312 0.855729 11.00000 0.04109 0.02174 = 0.06687 0.00295 0.02577 0.00562 AFIX 43 H13 5 0.500518 0.825772 0.869795 11.00000 -1.20000 AFIX 0 C14 1 0.414867 0.897408 0.897921 11.00000 0.04187 0.03025 = 0.04020 -0.00038 0.01739 -0.00039 AFIX 43 H14 5 0.423476 0.881262 0.940786 11.00000 -1.20000 AFIX 0 C15 1 0.355920 0.953537 0.879966 11.00000 0.02708 0.02262 = 0.03552 -0.00169 0.01587 0.00027 C16 1 0.348383 0.976444 0.816542 11.00000 0.03308 0.03471 = 0.03949 -0.00298 0.01670 0.00366 AFIX 43 H16 5 0.311428 1.015710 0.802647 11.00000 -1.20000 AFIX 0 C17 1 0.394574 0.942075 0.774082 11.00000 0.03750 0.03617 = 0.03856 0.00254 0.02107 0.00065 AFIX 43 H17 5 0.386502 0.957403 0.730968 11.00000 -1.20000 AFIX 0 C18 1 0.305266 0.987748 0.925585 11.00000 0.03133 0.03042 = 0.03070 0.00167 0.01600 0.00244 C19 1 0.351173 0.989773 0.990629 11.00000 0.03922 0.03461 = 0.05377 0.00209 0.02136 0.00739 AFIX 43 H19 5 0.417845 0.967321 1.006954 11.00000 -1.20000 AFIX 0 C20 1 0.307534 1.022192 1.034489 11.00000 0.04321 0.04818 = 0.03231 0.00173 0.01518 0.00786 AFIX 43 H20 5 0.345030 1.022986 1.079336 11.00000 -1.20000 AFIX 0 C21 1 0.209034 1.053547 1.013010 11.00000 0.04828 0.02561 = 0.03789 -0.00266 0.02309 -0.00142 C22 1 0.158028 1.051262 0.946174 11.00000 0.03295 0.05269 = 0.05956 -0.01434 0.02231 -0.00124 AFIX 43 H22 5 0.088927 1.071268 0.930367 11.00000 -1.20000 AFIX 0 C23 1 0.205389 1.020952 0.903311 11.00000 0.04359 0.05711 = 0.04026 -0.00050 0.01675 0.01570 AFIX 43 H23 5 0.170835 1.022196 0.858030 11.00000 -1.20000 AFIX 0 C24 1 0.158366 1.089197 1.058370 11.00000 0.03900 0.03241 = 0.03963 0.00541 0.02105 0.00780 C25 1 0.047431 1.090256 1.053056 11.00000 0.03345 0.06285 = 0.04604 -0.00578 0.02163 0.00598 AFIX 43 H25 5 -0.001118 1.069696 1.017193 11.00000 -1.20000 AFIX 0 C26 1 0.006905 1.120681 1.099033 11.00000 0.03352 0.05505 = 0.05572 0.00344 0.02751 0.00202 AFIX 43 H26 5 -0.069679 1.120001 1.094370 11.00000 -1.20000 AFIX 0 N3 4 0.070992 1.151683 1.150828 11.00000 0.03983 0.03681 = 0.04963 -0.00407 0.02022 -0.00343 C27 1 0.177193 1.152652 1.154459 11.00000 0.05088 0.02893 = 0.04942 -0.00960 0.03084 -0.01377 AFIX 43 H27 5 0.223990 1.175257 1.189542 11.00000 -1.20000 AFIX 0 C28 1 0.222716 1.122811 1.110335 11.00000 0.04861 0.03688 = 0.05215 -0.00541 0.03074 -0.00684 AFIX 43 H28 5 0.299316 1.125198 1.115435 11.00000 -1.20000 AFIX 0 N4 4 0.396159 0.142171 0.834638 11.00000 0.06544 0.04088 = 0.05630 -0.00178 0.02366 0.01120 C29 1 0.307602 0.176417 0.817649 11.00000 0.04350 0.05484 = 0.04566 -0.00756 0.01120 0.00628 AFIX 43 H29 5 0.273442 0.180699 0.772516 11.00000 -1.20000 AFIX 0 C30 1 0.259440 0.207471 0.862121 11.00000 0.04214 0.05394 = 0.06249 0.00366 0.01671 -0.00063 AFIX 43 H30 5 0.195038 0.232291 0.846851 11.00000 -1.20000 AFIX 0 C31 1 0.305783 0.201784 0.927576 11.00000 0.04544 0.04841 = 0.04357 -0.00013 0.01554 0.00179 C32 1 0.397611 0.161286 0.944548 11.00000 0.06315 0.07507 = 0.04648 0.00319 0.01838 -0.00635 AFIX 43 H32 5 0.430483 0.152140 0.989058 11.00000 -1.20000 AFIX 0 C33 1 0.439325 0.135254 0.897430 11.00000 0.05846 0.05246 = 0.05507 0.01533 0.02970 0.03078 AFIX 43 H33 5 0.504069 0.110365 0.910747 11.00000 -1.20000 AFIX 0 C34 1 0.262265 0.232393 0.977766 11.00000 0.05536 0.05969 = 0.04951 -0.00404 0.01980 -0.00717 C35 1 0.332338 0.256887 1.034887 11.00000 0.05354 0.05465 = 0.05353 0.00451 0.02094 0.00719 AFIX 43 H35 5 0.408692 0.250226 1.042224 11.00000 -1.20000 AFIX 0 C36 1 0.294138 0.290369 1.080852 11.00000 0.05611 0.05638 = 0.04140 -0.01003 0.01580 -0.00803 AFIX 43 H36 5 0.343240 0.308082 1.118279 11.00000 -1.20000 AFIX 0 C37 1 0.178926 0.297607 1.070562 11.00000 0.06074 0.03407 = 0.05823 -0.00132 0.03024 0.00609 C38 1 0.112387 0.273844 1.014268 11.00000 0.04253 0.06638 = 0.07180 -0.00807 0.02121 0.00659 AFIX 43 H38 5 0.035827 0.279921 1.006483 11.00000 -1.20000 AFIX 0 C39 1 0.151702 0.241461 0.968368 11.00000 0.04652 0.05644 = 0.06478 0.00578 0.02300 0.00329 AFIX 43 H39 5 0.102407 0.225357 0.930157 11.00000 -1.20000 AFIX 0 C40 1 0.135626 0.335402 1.118292 11.00000 0.05839 0.04681 = 0.05551 0.00770 0.02594 0.00599 C41 1 0.037823 0.314686 1.131934 11.00000 0.06256 0.04033 = 0.06356 -0.00686 0.03694 -0.00525 AFIX 43 H41 5 0.001396 0.277251 1.111697 11.00000 -1.20000 AFIX 0 C42 1 -0.004737 0.350253 1.175850 11.00000 0.08512 0.03416 = 0.06828 -0.01218 0.05144 -0.01180 AFIX 43 H42 5 -0.071014 0.336593 1.184763 11.00000 -1.20000 AFIX 0 C43 1 0.045663 0.403523 1.206011 11.00000 0.10200 0.02845 = 0.06824 -0.00535 0.06073 -0.00163 C44 1 0.145958 0.421707 1.195519 11.00000 0.08538 0.02812 = 0.07309 -0.00847 0.03799 -0.00620 AFIX 43 H44 5 0.183705 0.457772 1.217989 11.00000 -1.20000 AFIX 0 C45 1 0.190547 0.387856 1.152943 11.00000 0.08535 0.02788 = 0.08000 0.00612 0.04294 0.00177 AFIX 43 H45 5 0.259530 0.400278 1.147009 11.00000 -1.20000 AFIX 0 N5 4 0.000000 0.437934 1.250000 10.50000 0.10535 0.01863 = 0.07493 0.00000 0.04792 0.00000 C46 1 0.000000 0.505019 1.250000 10.50000 0.08308 0.01112 = 0.07014 0.00000 0.02326 0.00000 C47 1 -0.009806 0.539938 1.193658 11.00000 0.12710 0.03353 = 0.04661 -0.00592 0.01385 -0.01474 AFIX 43 H47 5 -0.019158 0.517424 1.153683 11.00000 -1.20000 AFIX 0 C48 1 -0.006666 0.604923 1.192917 11.00000 0.14306 0.01935 = 0.06884 0.00155 0.04034 -0.02002 AFIX 43 H48 5 -0.009022 0.627502 1.153689 11.00000 -1.20000 AFIX 0 C49 1 0.000000 0.637685 1.250000 10.50000 0.11702 0.00772 = 0.04903 0.00000 0.01390 0.00000 C50 1 0.000000 0.710802 1.250000 10.50000 0.10410 0.02883 = 0.06358 0.00000 -0.00749 0.00000 C51 1 0.042894 0.746937 1.207348 11.00000 0.08352 0.02775 = 0.05964 -0.00788 0.00832 -0.01177 AFIX 43 H51 5 0.075036 0.724958 1.177668 11.00000 -1.20000 AFIX 0 C52 1 0.040934 0.813446 1.206128 11.00000 0.06459 0.04496 = 0.04180 -0.00587 0.00058 0.00292 AFIX 43 H52 5 0.068078 0.836224 1.174772 11.00000 -1.20000 AFIX 0 C53 1 0.000000 0.845895 1.250000 10.50000 0.04547 0.02339 = 0.04644 0.00000 -0.01375 0.00000 C54 1 0.000000 0.919243 1.250000 10.50000 0.04935 0.02609 = 0.04729 0.00000 0.00025 0.00000 C55 1 -0.076793 0.954485 1.272208 11.00000 0.04457 0.03466 = 0.05934 0.00147 0.02494 0.00068 AFIX 43 H55 5 -0.131552 0.932812 1.287405 11.00000 -1.20000 AFIX 0 C56 1 -0.073600 1.018830 1.272182 11.00000 0.04354 0.04406 = 0.05029 -0.00785 0.01952 0.00255 AFIX 43 H56 5 -0.125771 1.041728 1.288603 11.00000 -1.20000 AFIX 0 N6 4 0.000000 1.052546 1.250000 10.50000 0.03288 0.04500 = 0.02637 0.00000 0.00223 0.00000 C57 1 0.256941 0.259023 0.480738 11.00000 0.16373 0.24774 = 0.35940 0.07757 0.13694 0.04767 AFIX 13 H57 5 0.209744 0.252763 0.435640 11.00000 -1.20000 AFIX 0 CL3 2 0.383588 0.292973 0.478457 11.00000 0.31524 0.20075 = 0.29599 0.06974 0.01864 -0.00153 CL4 2 0.204377 0.320884 0.521108 11.00000 0.31524 0.20075 = 0.29599 0.06974 0.01864 -0.00153 CL5 2 0.255370 0.189920 0.528286 11.00000 0.31524 0.20075 = 0.29599 0.06974 0.01864 -0.00153 C58 1 0.721472 0.453897 0.542532 10.50000 0.12791 AFIX 13 H58 5 0.796731 0.443660 0.538742 10.50000 -1.20000 AFIX 0 CL6 2 0.638160 0.462286 0.463868 10.50000 0.27801 0.28861 = 0.13547 -0.05204 0.05188 0.11706 CL7 2 0.677851 0.389730 0.581691 10.50000 0.21878 0.12967 = 0.26732 -0.10598 0.09121 0.03356 CL8 2 0.730061 0.525114 0.590373 10.50000 0.11375 0.14952 = 0.17146 0.00092 0.05146 0.01798 HKLF 4 REM e4297a_a.res in P2/c REM R1 = 0.0868 for 7162 Fo > 4sig(Fo) and 0.1990 for all 15802 data REM 598 parameters refined using 12 restraints END WGHT 0.1176 0.0000 REM Highest difference peak 1.521, deepest hole -1.957, 1-sigma level 0.175 Q1 1 0.0367 1.1791 1.2940 11.00000 0.05 1.52 Q2 1 0.4626 0.1176 0.7058 11.00000 0.05 1.13 ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Hg1 Hg 0.5000 0.11707(3) 0.7500 0.0463(2) Uani 1 2 d S T P . . Hg2 Hg 0.0000 1.17600(3) 1.2500 0.03940(18) Uani 1 2 d S T P . . Cl1 Cl 0.3347(2) 0.08876(15) 0.67168(13) 0.0559(7) Uani 1 1 d . . . . . Cl2 Cl 0.1745(2) 1.20321(15) 1.31835(13) 0.0524(7) Uani 1 1 d . . . . . N1 N 0.5000 0.2328(7) 0.7500 0.095(5) Uani 1 2 d DS T P . . C1 C 0.4686(12) 0.2698(5) 0.6967(6) 0.093(4) Uani 1 1 d D . . . . H1 H 0.4432 0.2475 0.6567 0.112 Uiso 1 1 calc R U . . . C2 C 0.4685(12) 0.3355(6) 0.6925(6) 0.092(4) Uani 1 1 d D . . . . H2 H 0.4473 0.3560 0.6512 0.110 Uiso 1 1 calc R U . . . C3 C 0.5000 0.3725(8) 0.7500 0.102(6) Uani 1 2 d DS T P . . C4 C 0.5000 0.4425(8) 0.7500 0.093(6) Uani 1 2 d DS T P . . C5 C 0.5296(13) 0.4766(6) 0.7020(6) 0.105(4) Uani 1 1 d D . . . . H5 H 0.5458 0.4538 0.6668 0.125 Uiso 1 1 calc R U . . . C6 C 0.5366(11) 0.5434(5) 0.7029(6) 0.078(4) Uani 1 1 d D . . . . H6 H 0.5656 0.5660 0.6722 0.094 Uiso 1 1 calc R U . . . C7 C 0.5000 0.5757(6) 0.7500 0.065(5) Uani 1 2 d DS T P . . C8 C 0.5000 0.6477(7) 0.7500 0.056(4) Uani 1 2 d S T P . . C9 C 0.4168(9) 0.6832(5) 0.7657(6) 0.052(3) Uani 1 1 d . . . . . H9 H 0.3578 0.6608 0.7757 0.063 Uiso 1 1 calc R U . . . C10 C 0.4167(8) 0.7495(5) 0.7674(5) 0.041(2) Uani 1 1 d . . . . . H10 H 0.3603 0.7719 0.7803 0.049 Uiso 1 1 calc R U . . . C11 C 0.5000 0.7837(6) 0.7500 0.037(3) Uani 1 2 d S T P . . N2 N 0.5000 0.8516(5) 0.7500 0.033(2) Uani 1 2 d S T P . . C12 C 0.4518(7) 0.8862(4) 0.7936(5) 0.034(2) Uani 1 1 d . . . . . C13 C 0.4613(8) 0.8643(5) 0.8557(5) 0.041(2) Uani 1 1 d . . . . . H13 H 0.5005 0.8258 0.8698 0.049 Uiso 1 1 calc R U . . . C14 C 0.4149(8) 0.8974(4) 0.8979(5) 0.036(2) Uani 1 1 d . . . . . H14 H 0.4235 0.8813 0.9408 0.043 Uiso 1 1 calc R U . . . C15 C 0.3559(7) 0.9535(4) 0.8800(4) 0.0270(19) Uani 1 1 d . . . . . C16 C 0.3484(7) 0.9764(5) 0.8165(4) 0.034(2) Uani 1 1 d . . . . . H16 H 0.3114 1.0157 0.8026 0.041 Uiso 1 1 calc R U . . . C17 C 0.3946(7) 0.9421(5) 0.7741(4) 0.035(2) Uani 1 1 d . . . . . H17 H 0.3865 0.9574 0.7310 0.042 Uiso 1 1 calc R U . . . C18 C 0.3053(7) 0.9877(4) 0.9256(4) 0.0293(19) Uani 1 1 d . . . . . C19 C 0.3512(8) 0.9898(5) 0.9906(5) 0.041(2) Uani 1 1 d . . . . . H19 H 0.4178 0.9673 1.0070 0.049 Uiso 1 1 calc R U . . . C20 C 0.3075(8) 1.0222(5) 1.0345(5) 0.040(2) Uani 1 1 d . . . . . H20 H 0.3450 1.0230 1.0793 0.048 Uiso 1 1 calc R U . . . C21 C 0.2090(8) 1.0535(4) 1.0130(4) 0.035(2) Uani 1 1 d . . . . . C22 C 0.1580(8) 1.0513(5) 0.9462(5) 0.046(3) Uani 1 1 d . . . . . H22 H 0.0889 1.0713 0.9304 0.056 Uiso 1 1 calc R U . . . C23 C 0.2054(8) 1.0210(5) 0.9033(5) 0.046(3) Uani 1 1 d . . . . . H23 H 0.1708 1.0222 0.8580 0.055 Uiso 1 1 calc R U . . . C24 C 0.1584(8) 1.0892(5) 1.0584(4) 0.035(2) Uani 1 1 d . . . . . C25 C 0.0474(8) 1.0903(5) 1.0531(5) 0.045(3) Uani 1 1 d . . . . . H25 H -0.0011 1.0697 1.0172 0.054 Uiso 1 1 calc R U . . . C26 C 0.0069(8) 1.1207(5) 1.0990(5) 0.045(3) Uani 1 1 d . . . . . H26 H -0.0697 1.1200 1.0944 0.054 Uiso 1 1 calc R U . . . N3 N 0.0710(7) 1.1517(4) 1.1508(4) 0.040(2) Uani 1 1 d . . . . . C27 C 0.1772(8) 1.1527(5) 1.1545(5) 0.040(2) Uani 1 1 d . . . . . H27 H 0.2240 1.1753 1.1895 0.048 Uiso 1 1 calc R U . . . C28 C 0.2227(9) 1.1228(5) 1.1103(5) 0.043(3) Uani 1 1 d . . . . . H28 H 0.2993 1.1252 1.1154 0.051 Uiso 1 1 calc R U . . . N4 N 0.3962(8) 0.1422(4) 0.8346(4) 0.053(2) Uani 1 1 d . . . . . C29 C 0.3076(9) 0.1764(5) 0.8176(5) 0.048(3) Uani 1 1 d . . . . . H29 H 0.2734 0.1807 0.7725 0.058 Uiso 1 1 calc R U . . . C30 C 0.2594(9) 0.2075(6) 0.8621(5) 0.052(3) Uani 1 1 d . . . . . H30 H 0.1950 0.2323 0.8469 0.063 Uiso 1 1 calc R U . . . C31 C 0.3058(9) 0.2018(6) 0.9276(5) 0.045(3) Uani 1 1 d . . . . . C32 C 0.3976(10) 0.1613(6) 0.9445(6) 0.061(3) Uani 1 1 d . . . . . H32 H 0.4305 0.1521 0.9891 0.073 Uiso 1 1 calc R U . . . C33 C 0.4393(9) 0.1353(6) 0.8974(5) 0.053(3) Uani 1 1 d . . . . . H33 H 0.5041 0.1104 0.9107 0.063 Uiso 1 1 calc R U . . . C34 C 0.2623(9) 0.2324(6) 0.9778(5) 0.054(3) Uani 1 1 d . . . . . C35 C 0.3323(9) 0.2569(5) 1.0349(5) 0.053(3) Uani 1 1 d . . . . . H35 H 0.4087 0.2502 1.0422 0.063 Uiso 1 1 calc R U . . . C36 C 0.2941(9) 0.2904(6) 1.0809(5) 0.051(3) Uani 1 1 d . . . . . H36 H 0.3432 0.3081 1.1183 0.061 Uiso 1 1 calc R U . . . C37 C 0.1789(10) 0.2976(5) 1.0706(5) 0.048(3) Uani 1 1 d . . . . . C38 C 0.1124(9) 0.2738(6) 1.0143(6) 0.059(3) Uani 1 1 d . . . . . H38 H 0.0358 0.2799 1.0065 0.071 Uiso 1 1 calc R U . . . C39 C 0.1517(9) 0.2415(6) 0.9684(6) 0.054(3) Uani 1 1 d . . . . . H39 H 0.1024 0.2254 0.9302 0.065 Uiso 1 1 calc R U . . . C40 C 0.1356(10) 0.3354(5) 1.1183(5) 0.051(3) Uani 1 1 d . . . . . C41 C 0.0378(10) 0.3147(5) 1.1319(5) 0.052(3) Uani 1 1 d . . . . . H41 H 0.0014 0.2773 1.1117 0.062 Uiso 1 1 calc R U . . . C42 C -0.0047(10) 0.3503(5) 1.1759(5) 0.057(3) Uani 1 1 d . . . . . H42 H -0.0710 0.3366 1.1848 0.068 Uiso 1 1 calc R U . . . C43 C 0.0457(11) 0.4035(5) 1.2060(6) 0.059(4) Uani 1 1 d . . . . . C44 C 0.1460(11) 0.4217(5) 1.1955(6) 0.059(3) Uani 1 1 d . . . . . H44 H 0.1837 0.4578 1.2180 0.071 Uiso 1 1 calc R U . . . C45 C 0.1905(11) 0.3879(5) 1.1529(6) 0.060(3) Uani 1 1 d . . . . . H45 H 0.2595 0.4003 1.1470 0.073 Uiso 1 1 calc R U . . . N5 N 0.0000 0.4379(6) 1.2500 0.062(4) Uani 1 2 d S T P . . C46 C 0.0000 0.5050(7) 1.2500 0.054(4) Uani 1 2 d S T P . . C47 C -0.0098(13) 0.5399(6) 1.1937(6) 0.071(4) Uani 1 1 d . . . . . H47 H -0.0192 0.5174 1.1537 0.085 Uiso 1 1 calc R U . . . C48 C -0.0067(13) 0.6049(5) 1.1929(6) 0.075(4) Uani 1 1 d . . . . . H48 H -0.0090 0.6275 1.1537 0.090 Uiso 1 1 calc R U . . . C49 C 0.0000 0.6377(7) 1.2500 0.059(5) Uani 1 2 d S T P . . C50 C 0.0000 0.7108(8) 1.2500 0.071(6) Uani 1 2 d S T P . . C51 C 0.0429(11) 0.7469(5) 1.2073(6) 0.059(3) Uani 1 1 d . . . . . H51 H 0.0750 0.7250 1.1777 0.071 Uiso 1 1 calc R U . . . C52 C 0.0409(10) 0.8134(6) 1.2061(5) 0.053(3) Uani 1 1 d . . . . . H52 H 0.0681 0.8362 1.1748 0.063 Uiso 1 1 calc R U . . . C53 C 0.0000 0.8459(7) 1.2500 0.043(3) Uani 1 2 d S T P . . C54 C 0.0000 0.9192(7) 1.2500 0.043(3) Uani 1 2 d S T P . . C55 C -0.0768(9) 0.9545(5) 1.2722(5) 0.044(3) Uani 1 1 d . . . . . H55 H -0.1316 0.9328 1.2874 0.053 Uiso 1 1 calc R U . . . C56 C -0.0736(9) 1.0188(5) 1.2722(5) 0.045(3) Uani 1 1 d . . . . . H56 H -0.1258 1.0417 1.2886 0.054 Uiso 1 1 calc R U . . . N6 N 0.0000 1.0525(6) 1.2500 0.036(3) Uani 1 2 d S T P . . C57 C 0.2569(18) 0.2590(10) 0.4807(14) 0.244(18) Uani 1 1 d D . . . . H57 H 0.2097 0.2528 0.4356 0.293 Uiso 1 1 calc R U . . . Cl3 Cl 0.3836(9) 0.2930(10) 0.4785(9) 0.281(5) Uani 1 1 d D . . . . Cl4 Cl 0.2044(12) 0.3209(10) 0.5211(8) 0.281(5) Uani 1 1 d D . . . . Cl5 Cl 0.2554(10) 0.1899(5) 0.5283(5) 0.281(5) Uani 1 1 d D . . . . C58 C 0.721(3) 0.4539(10) 0.5425(10) 0.128(13) Uiso 0.5 1 d D . P . . H58 H 0.7967 0.4437 0.5387 0.153 Uiso 0.5 1 calc R U P . . Cl6 Cl 0.6382(15) 0.4623(9) 0.4639(7) 0.234(9) Uani 0.5 1 d D . P . . Cl7 Cl 0.6779(14) 0.3897(6) 0.5817(8) 0.200(7) Uani 0.5 1 d D . P . . Cl8 Cl 0.7301(9) 0.5251(6) 0.5904(6) 0.142(4) Uani 0.5 1 d D . 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 0.0543(4) 0.0343(3) 0.0595(4) 0.000 0.0312(3) 0.000 Hg2 0.0449(3) 0.0341(3) 0.0477(3) 0.000 0.0274(3) 0.000 Cl1 0.0570(17) 0.0580(18) 0.0576(16) -0.0043(14) 0.0235(14) -0.0068(15) Cl2 0.0416(14) 0.0678(19) 0.0539(15) -0.0031(14) 0.0234(12) -0.0048(14) N1 0.165(13) 0.062(10) 0.061(9) 0.000 0.039(9) 0.000 C1 0.168(11) 0.035(8) 0.092(9) -0.005(7) 0.061(9) -0.004(8) C2 0.158(11) 0.034(8) 0.095(9) -0.005(7) 0.054(9) -0.001(8) C3 0.178(18) 0.040(11) 0.098(13) 0.000 0.055(13) 0.000 C4 0.180(17) 0.022(9) 0.097(13) 0.000 0.074(13) 0.000 C5 0.186(12) 0.059(10) 0.084(9) 0.005(8) 0.064(9) 0.014(9) C6 0.138(10) 0.027(7) 0.091(8) -0.001(6) 0.067(8) -0.012(7) C7 0.125(14) 0.012(7) 0.071(10) 0.000 0.050(10) 0.000 C8 0.067(11) 0.027(8) 0.078(12) 0.000 0.028(10) 0.000 C9 0.059(7) 0.030(6) 0.075(8) 0.000(5) 0.030(6) -0.013(5) C10 0.040(5) 0.029(5) 0.061(6) 0.004(5) 0.028(5) 0.008(5) C11 0.049(8) 0.027(7) 0.045(8) 0.000 0.029(7) 0.000 N2 0.033(6) 0.028(6) 0.041(6) 0.000 0.017(5) 0.000 C12 0.033(5) 0.030(5) 0.047(6) 0.000(4) 0.023(5) -0.001(4) C13 0.041(5) 0.022(5) 0.067(7) 0.003(5) 0.026(5) 0.006(4) C14 0.042(5) 0.030(5) 0.040(5) 0.000(4) 0.017(4) 0.000(4) C15 0.027(4) 0.023(4) 0.036(5) -0.002(4) 0.016(4) 0.000(4) C16 0.033(5) 0.035(5) 0.039(5) -0.003(4) 0.017(4) 0.004(4) C17 0.037(5) 0.036(5) 0.039(5) 0.003(4) 0.021(4) 0.001(5) C18 0.031(4) 0.030(5) 0.031(4) 0.002(4) 0.016(4) 0.002(4) C19 0.039(5) 0.035(6) 0.054(6) 0.002(5) 0.021(5) 0.007(5) C20 0.043(5) 0.048(6) 0.032(5) 0.002(4) 0.015(4) 0.008(5) C21 0.048(6) 0.026(5) 0.038(5) -0.003(4) 0.023(5) -0.001(4) C22 0.033(5) 0.053(7) 0.060(7) -0.014(5) 0.022(5) -0.001(5) C23 0.044(6) 0.057(7) 0.040(5) 0.000(5) 0.017(5) 0.016(5) C24 0.039(5) 0.032(5) 0.040(5) 0.005(4) 0.021(4) 0.008(5) C25 0.033(5) 0.063(7) 0.046(6) -0.006(5) 0.022(5) 0.006(5) C26 0.034(5) 0.055(7) 0.056(6) 0.003(5) 0.028(5) 0.002(5) N3 0.040(5) 0.037(5) 0.050(5) -0.004(4) 0.020(4) -0.003(4) C27 0.051(6) 0.029(5) 0.049(6) -0.010(4) 0.031(5) -0.014(5) C28 0.049(6) 0.037(6) 0.052(6) -0.005(5) 0.031(5) -0.007(5) N4 0.065(6) 0.041(5) 0.056(6) -0.002(4) 0.024(5) 0.011(5) C29 0.044(6) 0.055(7) 0.046(6) -0.008(5) 0.011(5) 0.006(6) C30 0.042(6) 0.054(7) 0.062(7) 0.004(6) 0.017(5) -0.001(6) C31 0.045(6) 0.048(7) 0.044(6) 0.000(5) 0.016(5) 0.002(6) C32 0.063(8) 0.075(9) 0.046(6) 0.003(6) 0.018(6) -0.006(7) C33 0.058(7) 0.052(7) 0.055(7) 0.015(6) 0.030(6) 0.031(6) C34 0.055(7) 0.060(8) 0.050(6) -0.004(6) 0.020(6) -0.007(6) C35 0.054(6) 0.055(7) 0.054(7) 0.005(6) 0.021(6) 0.007(6) C36 0.056(7) 0.056(7) 0.041(6) -0.010(5) 0.016(5) -0.008(6) C37 0.061(7) 0.034(6) 0.058(7) -0.001(5) 0.030(6) 0.006(6) C38 0.043(6) 0.066(9) 0.072(8) -0.008(7) 0.021(6) 0.007(6) C39 0.047(6) 0.056(7) 0.065(7) 0.006(6) 0.023(6) 0.003(6) C40 0.058(7) 0.047(7) 0.056(7) 0.008(5) 0.026(6) 0.006(6) C41 0.063(7) 0.040(6) 0.064(7) -0.007(5) 0.037(6) -0.005(6) C42 0.085(9) 0.034(6) 0.068(7) -0.012(5) 0.051(7) -0.012(6) C43 0.102(10) 0.028(6) 0.068(7) -0.005(5) 0.061(8) -0.002(7) C44 0.085(9) 0.028(6) 0.073(7) -0.008(5) 0.038(7) -0.006(6) C45 0.085(9) 0.028(6) 0.080(8) 0.006(6) 0.043(8) 0.002(6) N5 0.105(11) 0.019(6) 0.075(9) 0.000 0.048(9) 0.000 C46 0.083(12) 0.011(7) 0.070(10) 0.000 0.023(9) 0.000 C47 0.127(12) 0.034(7) 0.047(7) -0.006(5) 0.014(8) -0.015(8) C48 0.143(14) 0.019(5) 0.069(8) 0.002(5) 0.040(9) -0.020(7) C49 0.117(16) 0.008(6) 0.049(9) 0.000 0.014(10) 0.000 C50 0.104(16) 0.029(9) 0.064(11) 0.000 -0.007(11) 0.000 C51 0.084(9) 0.028(6) 0.060(7) -0.008(5) 0.008(7) -0.012(6) C52 0.065(7) 0.045(7) 0.042(6) -0.006(5) 0.001(5) 0.003(6) C53 0.045(8) 0.023(7) 0.046(8) 0.000 -0.014(7) 0.000 C54 0.049(8) 0.026(8) 0.047(8) 0.000 0.000(7) 0.000 C55 0.045(6) 0.035(6) 0.059(6) 0.001(5) 0.025(5) 0.001(5) C56 0.044(6) 0.044(7) 0.050(6) -0.008(5) 0.020(5) 0.003(5) N6 0.033(6) 0.045(7) 0.026(5) 0.000 0.002(5) 0.000 C57 0.16(3) 0.25(4) 0.36(5) 0.08(4) 0.14(3) 0.05(3) Cl3 0.315(14) 0.201(10) 0.296(11) 0.070(9) 0.019(10) -0.002(10) Cl4 0.315(14) 0.201(10) 0.296(11) 0.070(9) 0.019(10) -0.002(10) Cl5 0.315(14) 0.201(10) 0.296(11) 0.070(9) 0.019(10) -0.002(10) Cl6 0.278(19) 0.29(2) 0.135(10) -0.052(12) 0.052(12) 0.117(17) Cl7 0.219(15) 0.130(10) 0.267(17) -0.106(11) 0.091(13) 0.034(10) Cl8 0.114(8) 0.150(11) 0.171(10) 0.001(8) 0.051(8) 0.018(8) 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 Cl1 151.52(15) 2_656 . Cl1 Hg1 N1 104.24(8) 2_656 . Cl1 Hg1 N1 104.24(8) . . Cl1 Hg1 N4 91.3(2) 2_656 2_656 Cl1 Hg1 N4 94.5(2) . 2_656 N1 Hg1 N4 78.1(2) . 2_656 Cl1 Hg1 N4 94.5(2) 2_656 . Cl1 Hg1 N4 91.3(2) . . N1 Hg1 N4 78.1(2) . . N4 Hg1 N4 156.3(4) 2_656 . Cl2 Hg2 Cl2 152.54(16) 2_557 . Cl2 Hg2 N3 94.7(2) 2_557 2_557 Cl2 Hg2 N3 90.7(2) . 2_557 Cl2 Hg2 N3 90.7(2) 2_557 . Cl2 Hg2 N3 94.7(2) . . N3 Hg2 N3 157.1(4) 2_557 . Cl2 Hg2 N6 103.73(8) 2_557 . Cl2 Hg2 N6 103.73(8) . . N3 Hg2 N6 78.53(19) 2_557 . N3 Hg2 N6 78.53(19) . . C1 N1 C1 110.0(16) 2_656 . C1 N1 Hg1 125.0(8) 2_656 . C1 N1 Hg1 125.0(8) . . N1 C1 C2 128.5(14) . . N1 C1 H1 115.7 . . C2 C1 H1 115.8 . . C1 C2 C3 119.5(14) . . C1 C2 H2 120.5 . . C3 C2 H2 120.0 . . C2 C3 C2 113.9(17) . 2_656 C2 C3 C4 123.1(8) . . C2 C3 C4 123.1(8) 2_656 . C5 C4 C5 117.6(16) . 2_656 C5 C4 C3 121.2(8) . . C5 C4 C3 121.2(8) 2_656 . C4 C5 C6 122.4(13) . . C4 C5 H5 118.7 . . C6 C5 H5 118.9 . . C7 C6 C5 117.6(11) . . C7 C6 H6 120.9 . . C5 C6 H6 121.5 . . C6 C7 C6 121.8(14) . 2_656 C6 C7 C8 119.1(7) . . C6 C7 C8 119.1(7) 2_656 . C9 C8 C9 116.1(14) . 2_656 C9 C8 C7 121.9(7) . . C9 C8 C7 121.9(7) 2_656 . C10 C9 C8 122.7(10) . . C10 C9 H9 118.6 . . C8 C9 H9 118.7 . . C9 C10 C11 119.7(9) . . C9 C10 H10 120.2 . . C11 C10 H10 120.1 . . C10 C11 C10 118.9(12) . 2_656 C10 C11 N2 120.6(6) . . C10 C11 N2 120.6(6) 2_656 . C11 N2 C12 120.3(5) . 2_656 C11 N2 C12 120.3(5) . . C12 N2 C12 119.4(11) 2_656 . C13 C12 C17 118.7(8) . . C13 C12 N2 120.6(9) . . C17 C12 N2 120.7(8) . . C12 C13 C14 120.9(9) . . C12 C13 H13 119.6 . . C14 C13 H13 119.5 . . C13 C14 C15 122.2(9) . . C13 C14 H14 118.9 . . C15 C14 H14 119.0 . . C14 C15 C16 116.6(7) . . C14 C15 C18 121.3(8) . . C16 C15 C18 122.0(8) . . C17 C16 C15 120.6(9) . . C17 C16 H16 119.7 . . C15 C16 H16 119.7 . . C12 C17 C16 121.0(9) . . C12 C17 H17 119.5 . . C16 C17 H17 119.5 . . C19 C18 C23 116.2(8) . . C19 C18 C15 122.6(8) . . C23 C18 C15 121.2(8) . . C18 C19 C20 124.3(9) . . C18 C19 H19 117.9 . . C20 C19 H19 117.8 . . C19 C20 C21 119.6(9) . . C19 C20 H20 120.2 . . C21 C20 H20 120.2 . . C20 C21 C22 117.6(8) . . C20 C21 C24 121.7(8) . . C22 C21 C24 120.6(9) . . C23 C22 C21 121.5(10) . . C23 C22 H22 119.3 . . C21 C22 H22 119.2 . . C22 C23 C18 120.7(9) . . C22 C23 H23 119.6 . . C18 C23 H23 119.7 . . C25 C24 C28 116.0(8) . . C25 C24 C21 123.6(9) . . C28 C24 C21 120.4(8) . . C26 C25 C24 120.5(10) . . C26 C25 H25 119.8 . . C24 C25 H25 119.6 . . N3 C26 C25 122.9(9) . . N3 C26 H26 118.6 . . C25 C26 H26 118.4 . . C27 N3 C26 116.4(8) . . C27 N3 Hg2 121.0(7) . . C26 N3 Hg2 120.2(6) . . N3 C27 C28 123.4(10) . . N3 C27 H27 118.4 . . C28 C27 H27 118.2 . . C27 C28 C24 120.7(9) . . C27 C28 H28 119.8 . . C24 C28 H28 119.5 . . C29 N4 C33 116.6(9) . . C29 N4 Hg1 118.9(7) . . C33 N4 Hg1 122.6(7) . . N4 C29 C30 123.8(10) . . N4 C29 H29 118.2 . . C30 C29 H29 118.0 . . C31 C30 C29 119.7(11) . . C31 C30 H30 120.2 . . C29 C30 H30 120.1 . . C30 C31 C32 115.1(10) . . C30 C31 C34 123.9(11) . . C32 C31 C34 120.9(10) . . C33 C32 C31 120.1(11) . . C33 C32 H32 119.9 . . C31 C32 H32 119.9 . . N4 C33 C32 124.4(11) . . N4 C33 H33 117.9 . . C32 C33 H33 117.7 . . C39 C34 C35 118.2(10) . . C39 C34 C31 120.8(11) . . C35 C34 C31 120.9(10) . . C36 C35 C34 122.3(11) . . C36 C35 H35 119.0 . . C34 C35 H35 118.7 . . C35 C36 C37 118.2(10) . . C35 C36 H36 120.8 . . C37 C36 H36 120.9 . . C38 C37 C36 118.3(9) . . C38 C37 C40 122.2(10) . . C36 C37 C40 119.3(11) . . C37 C38 C39 122.8(11) . . C37 C38 H38 118.7 . . C39 C38 H38 118.5 . . C34 C39 C38 120.1(12) . . C34 C39 H39 119.8 . . C38 C39 H39 120.1 . . C45 C40 C41 118.4(10) . . C45 C40 C37 123.2(10) . . C41 C40 C37 118.2(11) . . C42 C41 C40 118.9(11) . . C42 C41 H41 120.7 . . C40 C41 H41 120.5 . . C43 C42 C41 122.1(10) . . C43 C42 H42 119.1 . . C41 C42 H42 118.8 . . C42 C43 C44 119.0(9) . . C42 C43 N5 120.2(10) . . C44 C43 N5 120.7(11) . . C45 C44 C43 120.6(11) . . C45 C44 H44 119.8 . . C43 C44 H44 119.6 . . C44 C45 C40 120.8(12) . . C44 C45 H45 119.6 . . C40 C45 H45 119.6 . . C46 N5 C43 120.4(6) . 2_557 C46 N5 C43 120.4(6) . . C43 N5 C43 119.1(12) 2_557 . C47 C46 C47 116.4(14) 2_557 . C47 C46 N5 121.8(7) 2_557 . C47 C46 N5 121.8(7) . . C48 C47 C46 122.7(11) . . C48 C47 H47 118.5 . . C46 C47 H47 118.8 . . C47 C48 C49 118.7(11) . . C47 C48 H48 120.8 . . C49 C48 H48 120.4 . . C48 C49 C48 120.6(14) 2_557 . C48 C49 C50 119.7(7) 2_557 . C48 C49 C50 119.7(7) . . C51 C50 C51 114.5(16) . 2_557 C51 C50 C49 122.7(8) . . C51 C50 C49 122.7(8) 2_557 . C52 C51 C50 123.0(12) . . C52 C51 H51 118.4 . . C50 C51 H51 118.6 . . C53 C52 C51 119.5(12) . . C53 C52 H52 120.4 . . C51 C52 H52 120.0 . . C52 C53 C52 120.3(15) . 2_557 C52 C53 C54 119.8(8) . . C52 C53 C54 119.8(8) 2_557 . C55 C54 C55 116.5(13) . 2_557 C55 C54 C53 121.7(7) . . C55 C54 C53 121.7(7) 2_557 . C56 C55 C54 120.1(10) . . C56 C55 H55 120.0 . . C54 C55 H55 119.9 . . C55 C56 N6 123.0(10) . . C55 C56 H56 118.4 . . N6 C56 H56 118.5 . . C56 N6 C56 117.1(13) . 2_557 C56 N6 Hg2 121.4(6) . . C56 N6 Hg2 121.4(6) 2_557 . Cl4 C57 Cl5 104.8(16) . . Cl4 C57 Cl3 100.4(14) . . Cl5 C57 Cl3 119.1(17) . . Cl4 C57 H57 110.8 . . Cl5 C57 H57 110.9 . . Cl3 C57 H57 110.1 . . Cl7 C58 Cl6 110.3(17) . . Cl7 C58 Cl8 110.3(14) . . Cl6 C58 Cl8 113.4(15) . . Cl7 C58 H58 107.6 . . Cl6 C58 H58 107.6 . . Cl8 C58 H58 107.4 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Hg1 Cl1 2.392(3) 2_656 Hg1 Cl1 2.392(3) . Hg1 N1 2.406(15) . Hg1 N4 2.537(8) 2_656 Hg1 N4 2.537(8) . Hg2 Cl2 2.384(3) 2_557 Hg2 Cl2 2.384(3) . Hg2 N3 2.542(7) 2_557 Hg2 N3 2.542(7) . Hg2 N6 2.567(12) . N1 C1 1.342(12) 2_656 N1 C1 1.342(12) . C1 C2 1.369(13) . C1 H1 0.9500 . C2 C3 1.413(13) . C2 H2 0.9500 . C3 C2 1.413(13) 2_656 C3 C4 1.45(2) . C4 C5 1.370(12) . C4 C5 1.370(12) 2_656 C5 C6 1.393(13) . C5 H5 0.9500 . C6 C7 1.379(11) . C6 H6 0.9500 . C7 C6 1.379(11) 2_656 C7 C8 1.50(2) . C8 C9 1.395(13) . C8 C9 1.395(13) 2_656 C9 C10 1.378(13) . C9 H9 0.9500 . C10 C11 1.397(11) . C10 H10 0.9500 . C11 C10 1.397(11) 2_656 C11 N2 1.412(17) . N2 C12 1.427(10) 2_656 N2 C12 1.427(10) . C12 C13 1.372(13) . C12 C17 1.376(13) . C13 C14 1.375(12) . C13 H13 0.9500 . C14 C15 1.386(12) . C14 H14 0.9500 . C15 C16 1.409(11) . C15 C18 1.474(10) . C16 C17 1.391(11) . C16 H16 0.9500 . C17 H17 0.9500 . C18 C19 1.356(13) . C18 C23 1.413(13) . C19 C20 1.375(12) . C19 H19 0.9500 . C20 C21 1.379(13) . C20 H20 0.9500 . C21 C22 1.403(13) . C21 C24 1.485(11) . C22 C23 1.365(12) . C22 H22 0.9500 . C23 H23 0.9500 . C24 C25 1.381(13) . C24 C28 1.383(14) . C25 C26 1.368(12) . C25 H25 0.9500 . C26 N3 1.353(13) . C26 H26 0.9500 . N3 C27 1.328(12) . C27 C28 1.368(12) . C27 H27 0.9500 . C28 H28 0.9500 . N4 C29 1.300(13) . N4 C33 1.314(13) . C29 C30 1.405(14) . C29 H29 0.9500 . C30 C31 1.369(15) . C30 H30 0.9500 . C31 C32 1.407(16) . C31 C34 1.464(14) . C32 C33 1.357(14) . C32 H32 0.9500 . C33 H33 0.9500 . C34 C39 1.377(15) . C34 C35 1.404(15) . C35 C36 1.383(14) . C35 H35 0.9500 . C36 C37 1.428(15) . C36 H36 0.9500 . C37 C38 1.368(16) . C37 C40 1.493(14) . C38 C39 1.378(15) . C38 H38 0.9500 . C39 H39 0.9500 . C40 C45 1.398(16) . C40 C41 1.410(15) . C41 C42 1.401(13) . C41 H41 0.9500 . C42 C43 1.355(16) . C42 H42 0.9500 . C43 C44 1.397(16) . C43 N5 1.412(11) . C44 C45 1.375(14) . C44 H44 0.9500 . C45 H45 0.9500 . N5 C46 1.395(17) . N5 C43 1.412(11) 2_557 C46 C47 1.378(13) 2_557 C46 C47 1.378(13) . C47 C48 1.352(15) . C47 H47 0.9500 . C48 C49 1.374(14) . C48 H48 0.9500 . C49 C48 1.374(14) 2_557 C49 C50 1.52(2) . C50 C51 1.389(14) . C50 C51 1.390(14) 2_557 C51 C52 1.383(15) . C51 H51 0.9500 . C52 C53 1.356(13) . C52 H52 0.9500 . C53 C52 1.356(13) 2_557 C53 C54 1.53(2) . C54 C55 1.393(12) . C54 C55 1.393(12) 2_557 C55 C56 1.338(14) . C55 H55 0.9500 . C56 N6 1.344(12) . C56 H56 0.9500 . N6 C56 1.344(12) 2_557 C57 Cl4 1.767(18) . C57 Cl5 1.759(17) . C57 Cl3 1.765(17) . C57 H57 1.0000 . C58 Cl7 1.735(18) . C58 Cl6 1.743(18) . C58 Cl8 1.783(18) . C58 H58 1.0000 .