#------------------------------------------------------------------------------ #$Date: 2021-11-22 12:10:35 +0200 (Mon, 22 Nov 2021) $ #$Revision: 270796 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565341.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_1565341 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' _chemical_formula_sum 'C33 H24 Cl2 Hg N4' _chemical_formula_weight 748.05 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/6 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 11.8079(13) _cell_length_b 20.3210(16) _cell_length_c 23.0739(14) _cell_measurement_reflns_used 29000 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 25. _cell_measurement_theta_min 2.5 _cell_volume 5536.5(8) _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 0.997 _diffrn_measured_fraction_theta_max 0.991 _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 0.0674 _diffrn_reflns_av_unetI/netI 0.0706 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 29129 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.541 _diffrn_reflns_theta_min 2.004 _exptl_absorpt_coefficient_mu 5.784 _exptl_absorpt_correction_T_max 0.624 _exptl_absorpt_correction_T_min 0.569 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.795 _exptl_crystal_description prism _exptl_crystal_F_000 2912 _exptl_crystal_size_max 0.110 _exptl_crystal_size_mid 0.090 _exptl_crystal_size_min 0.090 _refine_diff_density_max 1.939 _refine_diff_density_min -1.622 _refine_diff_density_rms 0.151 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.305 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 361 _refine_ls_number_reflns 6323 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.305 _refine_ls_R_factor_all 0.1044 _refine_ls_R_factor_gt 0.0772 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+15.3087P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1160 _refine_ls_wR_factor_ref 0.1236 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4838 _reflns_number_total 6323 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file 1-HgCl2s4259.cif _cod_data_source_block e1797a _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 1565341 _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 0.569 _shelx_estimated_absorpt_t_max 0.624 _shelxl_version_number 2014/6 _shelx_res_file ; TITL e1797a in Pbca CELL 0.71073 11.8079 20.3210 23.0739 90.000 90.000 90.000 ZERR 8.00 0.0013 0.0016 0.0014 0.000 0.000 0.000 LATT 1 SYMM 0.5-X, -Y, 0.5+Z SYMM -X, 0.5+Y, 0.5-Z SYMM 0.5+X, 0.5-Y, -Z SFAC C Cl Hg N H UNIT 264 16 8 32 192 L.S. 4 ACTA BOND $H FMAP 2 PLAN 20 SIZE 0.09 0.09 0.11 TEMP -100 WGHT 0.024400 15.308701 FVAR 0.04695 MOLE 1 HG1 3 0.115430 0.847338 1.058445 11.00000 0.03178 0.03407 = 0.03666 -0.00553 0.00773 -0.00193 CL1 2 0.217771 0.779167 1.122020 11.00000 0.05599 0.05476 = 0.03829 0.01313 0.00478 -0.00442 CL2 2 -0.037749 0.912013 1.029545 11.00000 0.03580 0.03548 = 0.07397 -0.00041 0.01133 0.00567 N1 4 0.849052 1.003743 0.809300 11.00000 0.02006 0.03759 = 0.02733 0.00858 0.00303 0.00303 C1 1 0.754000 0.987769 0.842080 11.00000 0.02083 0.03435 = 0.01614 0.00300 -0.00139 -0.00209 C2 1 0.744114 0.926280 0.867944 11.00000 0.02993 0.03270 = 0.02920 0.00702 0.00276 0.00578 AFIX 43 H2 5 0.801819 0.894289 0.862525 11.00000 -1.20000 AFIX 0 C3 1 0.650693 0.911544 0.901486 11.00000 0.03623 0.02354 = 0.04415 0.01306 0.00170 -0.00089 AFIX 43 H3 5 0.646002 0.869483 0.919295 11.00000 -1.20000 AFIX 0 C4 1 0.563411 0.956241 0.910010 11.00000 0.02443 0.03163 = 0.01017 0.00568 -0.00371 0.00202 C5 1 0.572993 1.017254 0.882735 11.00000 0.02894 0.03168 = 0.02118 0.00469 0.00248 0.00509 AFIX 43 H5 5 0.513674 1.048480 0.886905 11.00000 -1.20000 AFIX 0 C6 1 0.666621 1.033331 0.849830 11.00000 0.03423 0.02798 = 0.01621 0.00656 0.00137 0.00058 AFIX 43 H6 5 0.671694 1.075564 0.832367 11.00000 -1.20000 AFIX 0 C7 1 0.463682 0.939927 0.946890 11.00000 0.02145 0.02563 = 0.02464 0.00055 -0.00638 -0.00036 C8 1 0.464869 0.885916 0.983963 11.00000 0.02150 0.03994 = 0.03606 0.00860 -0.00413 0.00177 AFIX 43 H8 5 0.532090 0.860648 0.988034 11.00000 -1.20000 AFIX 0 C9 1 0.369573 0.868781 1.014774 11.00000 0.01820 0.03749 = 0.04308 0.01863 0.00323 0.00820 AFIX 43 H9 5 0.372634 0.830726 1.038637 11.00000 -1.20000 AFIX 0 N2 4 0.274720 0.902292 1.012888 11.00000 0.02734 0.03875 = 0.02253 0.00204 0.00395 0.00696 C10 1 0.273253 0.956147 0.981585 11.00000 0.02234 0.03205 = 0.03216 -0.00057 0.00156 -0.00080 AFIX 43 H10 5 0.206902 0.982580 0.982148 11.00000 -1.20000 AFIX 0 C11 1 0.363226 0.976308 0.947900 11.00000 0.03151 0.03021 = 0.02825 -0.00038 0.00487 0.00044 AFIX 43 H11 5 0.356918 1.015164 0.925235 11.00000 -1.20000 AFIX 0 C12 1 0.947407 0.961665 0.808693 11.00000 0.02721 0.02563 = 0.02661 0.00232 0.00245 0.00039 C13 1 1.006222 0.949285 0.859259 11.00000 0.03721 0.02939 = 0.02198 -0.01001 0.00427 0.00251 AFIX 43 H13 5 0.983162 0.969171 0.894602 11.00000 -1.20000 AFIX 0 C14 1 1.098512 0.907917 0.858077 11.00000 0.02355 0.04064 = 0.01959 0.00104 -0.00093 0.00376 AFIX 43 H14 5 1.139156 0.899915 0.892903 11.00000 -1.20000 AFIX 0 C15 1 1.133728 0.877539 0.807136 11.00000 0.03087 0.01979 = 0.01743 0.00570 0.00508 -0.00328 C16 1 1.072337 0.891859 0.756775 11.00000 0.04192 0.03095 = 0.01667 -0.00651 0.00945 0.00122 AFIX 43 H16 5 1.094701 0.872469 0.721103 11.00000 -1.20000 AFIX 0 C17 1 0.981224 0.932993 0.757800 11.00000 0.03836 0.03315 = 0.02396 -0.00354 0.00028 -0.00016 AFIX 43 H17 5 0.940912 0.941845 0.723032 11.00000 -1.20000 AFIX 0 C18 1 1.230684 0.830987 0.805788 11.00000 0.02662 0.02539 = 0.03446 0.00039 0.00722 -0.00512 C19 1 1.237939 0.782218 0.764309 11.00000 0.04608 0.03243 = 0.04599 0.00084 0.00135 0.00467 AFIX 43 H19 5 1.180850 0.778329 0.735502 11.00000 -1.20000 AFIX 0 C20 1 1.327378 0.739539 0.764753 11.00000 0.04613 0.04561 = 0.03754 -0.00838 0.01053 0.01337 AFIX 43 H20 5 1.329877 0.706578 0.735584 11.00000 -1.20000 AFIX 0 C21 1 1.406138 0.788119 0.843759 11.00000 0.02354 0.05028 = 0.05068 -0.00582 -0.00042 -0.00036 AFIX 43 H21 5 1.464688 0.790807 0.871898 11.00000 -1.20000 AFIX 0 N3 4 1.411694 0.741035 0.803501 11.00000 0.04340 0.04343 = 0.05837 -0.00587 0.00423 0.01410 C22 1 1.318003 0.833326 0.846068 11.00000 0.03270 0.03182 = 0.03688 -0.00297 -0.00359 -0.00505 AFIX 43 H22 5 1.317451 0.866099 0.875427 11.00000 -1.20000 AFIX 0 C23 1 0.155463 0.550884 0.736985 11.00000 0.02992 0.02778 = 0.02576 -0.00263 0.00246 -0.00295 C24 1 0.238410 0.548961 0.779658 11.00000 0.02785 0.02985 = 0.03124 -0.00603 -0.00236 0.00634 AFIX 43 H24 5 0.298959 0.518368 0.776637 11.00000 -1.20000 AFIX 0 C25 1 0.233419 0.590936 0.826095 11.00000 0.03639 0.02872 = 0.02414 -0.00484 -0.00639 0.00152 AFIX 43 H25 5 0.289548 0.588087 0.855486 11.00000 -1.20000 AFIX 0 C26 1 0.147047 0.638030 0.831083 11.00000 0.02244 0.02048 = 0.02698 -0.00251 0.00267 -0.00585 C27 1 0.069891 0.641198 0.786573 11.00000 0.03572 0.03464 = 0.03137 -0.00571 -0.00153 0.01463 AFIX 43 H27 5 0.012646 0.674001 0.788112 11.00000 -1.20000 AFIX 0 C28 1 0.071689 0.598737 0.739501 11.00000 0.02890 0.04089 = 0.03666 0.00114 -0.01333 0.00576 AFIX 43 H28 5 0.016724 0.602331 0.709602 11.00000 -1.20000 AFIX 0 C29 1 0.139788 0.683852 0.881519 11.00000 0.02098 0.02118 = 0.02914 0.00186 0.00721 -0.00455 C30 1 0.219678 0.683649 0.925460 11.00000 0.02398 0.04077 = 0.03245 -0.00689 -0.00719 0.00628 AFIX 43 H30 5 0.282665 0.654628 0.923754 11.00000 -1.20000 AFIX 0 C31 1 0.207015 0.725666 0.971374 11.00000 0.03603 0.04215 = 0.03696 -0.01500 -0.00179 0.00643 AFIX 43 H31 5 0.262684 0.724615 1.001085 11.00000 -1.20000 AFIX 0 N4 4 0.121674 0.767847 0.976976 11.00000 0.03866 0.02816 = 0.04648 -0.00480 -0.00189 -0.00095 C32 1 0.046303 0.768589 0.934695 11.00000 0.03737 0.02440 = 0.03221 -0.00352 0.00297 0.00687 AFIX 43 H32 5 -0.013958 0.799430 0.937230 11.00000 -1.20000 AFIX 0 C33 1 0.049200 0.728464 0.888149 11.00000 0.02326 0.03751 = 0.03581 0.00240 0.00364 0.01013 AFIX 43 H33 5 -0.009430 0.730242 0.859998 11.00000 -1.20000 AFIX 0 HKLF 4 REM e1797a in Pbca REM R1 = 0.0772 for 4838 Fo > 4sig(Fo) and 0.1044 for all 6323 data REM 361 parameters refined using 0 restraints END WGHT 0.0237 15.8234 REM Highest difference peak 1.939, deepest hole -1.622, 1-sigma level 0.151 Q1 1 0.1103 0.8145 1.0903 11.00000 0.05 1.94 Q2 1 0.1170 0.8171 1.0260 11.00000 0.05 1.17 Q3 1 0.1189 0.7645 0.9307 11.00000 0.05 0.95 Q4 1 0.1097 0.8820 1.0881 11.00000 0.05 0.92 Q5 1 0.1750 0.8190 1.0639 11.00000 0.05 0.89 Q6 1 0.1780 0.8783 1.0511 11.00000 0.05 0.74 Q7 1 0.1179 0.8486 1.0087 11.00000 0.05 0.70 Q8 1 0.0539 0.8901 1.0605 11.00000 0.05 0.66 Q9 1 0.1160 0.7991 0.9808 11.00000 0.05 0.60 Q10 1 1.0730 0.8573 0.7982 11.00000 0.05 0.59 Q11 1 1.1817 0.8505 0.8108 11.00000 0.05 0.58 Q12 1 -0.0123 0.9117 1.0727 11.00000 0.05 0.58 Q13 1 0.1214 0.5869 0.7422 11.00000 0.05 0.57 Q14 1 0.1873 0.7667 1.1581 11.00000 0.05 0.54 Q15 1 0.5805 1.0245 0.9188 11.00000 0.05 0.52 Q16 1 0.1989 0.6566 0.9221 11.00000 0.05 0.52 Q17 1 0.5837 0.9315 0.9882 11.00000 0.05 0.52 Q18 1 0.2358 0.8186 1.1084 11.00000 0.05 0.50 Q19 1 1.3706 0.8170 0.7442 11.00000 0.05 0.50 Q20 1 0.1230 0.6557 0.8038 11.00000 0.05 0.50 ; _shelx_res_checksum 59987 _shelx_hkl_file ; 1 0 0 -0.14 0.13 2 0 0 3.48 0.93 3 0 0 -0.15 1.37 4 0 0 287.63 7.48 5 0 0 -0.82 1.18 6 0 0 133.07 6.43 7 0 0 0.31 1.64 -8 0 0 229.34 9.63 8 0 0 226.69 9.77 -9 0 0 0.53 0.63 9 0 0 -0.39 1.57 -10 0 0 2.07 0.69 10 0 0 -0.75 1.52 11 0 0 2.70 1.18 12 0 0 61.58 6.05 13 0 0 2.83 1.06 14 0 0 18.79 3.89 15 0 0 2.37 1.16 0 -1 0 0.07 0.06 0 1 0 0.04 0.04 0 1 0 -0.02 0.03 1 1 0 0.24 0.36 -1 -1 0 0.06 0.40 -1 1 0 -0.02 0.10 -2 -1 0 997.83 11.31 2 1 0 976.87 11.38 -2 -1 0 1000.00 11.97 -3 -1 0 0.28 1.41 -3 -1 0 0.41 1.23 3 1 0 -0.97 1.42 4 1 0 0.98 1.38 -4 -1 0 0.01 1.13 5 1 0 -1.26 1.07 5 -1 0 -1.36 1.11 -5 -1 0 -0.05 0.81 -6 -1 0 199.38 7.97 6 1 0 195.24 7.86 6 -1 0 197.81 7.60 7 -1 0 -0.61 1.33 7 1 0 -0.07 1.54 -7 -1 0 1.32 0.78 -8 -1 0 93.09 6.24 8 1 0 89.73 6.39 8 -1 0 88.71 6.24 9 -1 0 1.25 1.91 9 1 0 1.49 1.54 -9 -1 0 1.62 0.66 -10 -1 0 104.62 7.19 10 -1 0 112.97 7.70 10 1 0 100.79 7.38 11 1 0 1.51 1.46 11 -1 0 2.59 1.65 12 -1 0 3.45 1.79 12 1 0 0.93 1.03 13 -1 0 0.80 1.13 13 1 0 -2.28 0.92 14 -1 0 15.88 2.93 14 1 0 14.18 2.82 15 -1 0 -1.20 1.16 0 2 0 33.39 1.19 0 2 0 32.43 1.41 0 -2 0 34.68 1.68 -1 2 0 0.33 0.37 -1 -2 0 0.10 0.61 1 2 0 0.36 0.48 1 -2 0 0.15 0.39 2 2 0 37.03 2.54 -2 2 0 43.57 1.99 -2 -2 0 41.69 2.83 -2 -2 0 41.36 2.57 -3 -2 0 -0.81 1.15 3 2 0 -0.22 1.56 -3 -2 0 -0.91 1.36 -4 -2 0 112.55 5.34 4 2 0 106.81 5.10 -5 -2 0 0.64 1.08 5 2 0 -0.22 1.27 -6 -2 0 26.73 3.09 6 2 0 22.71 3.49 -7 -2 0 1.36 0.99 7 2 0 -0.33 1.44 7 -2 0 1.11 1.45 -8 -2 0 13.54 2.93 8 2 0 14.98 3.54 -9 -2 0 0.46 0.63 9 2 0 0.16 1.15 9 -2 0 0.96 1.86 10 2 0 41.75 4.84 10 -2 0 45.61 5.62 -10 -2 0 33.03 3.76 11 -2 0 2.46 1.33 11 2 0 0.24 0.90 12 2 0 15.49 3.50 12 -2 0 20.23 4.25 13 2 0 -0.79 0.99 13 -2 0 -1.32 0.94 14 -2 0 5.43 1.60 14 2 0 1.63 1.09 15 -2 0 2.30 1.15 0 -3 0 0.61 0.49 0 3 0 -0.04 0.51 0 -3 0 0.12 0.68 0 3 0 -0.17 0.39 0 3 0 -0.04 0.38 -1 3 0 0.08 0.36 -1 -3 0 -0.24 0.89 1 3 0 0.15 0.66 1 3 0 0.65 0.78 1 -3 0 0.91 0.78 -1 3 0 -0.23 0.56 2 3 0 45.96 3.41 -2 -3 0 45.25 3.53 2 3 0 45.42 3.35 -2 3 0 45.44 2.44 -2 -3 0 42.90 3.08 2 -3 0 44.46 2.31 3 3 0 0.25 1.50 -3 -3 0 -0.35 1.08 -3 -3 0 0.19 1.50 3 3 0 1.61 1.31 -3 3 0 -0.49 0.90 4 3 0 2.54 1.58 -4 -3 0 2.76 1.67 4 3 0 4.89 1.33 -5 -3 0 0.83 1.35 5 3 0 -1.21 1.14 -6 -3 0 252.39 9.54 6 3 0 246.41 9.31 7 3 0 -1.16 1.27 -7 -3 0 0.23 0.59 -8 -3 0 20.21 3.70 8 -3 0 16.77 3.50 8 3 0 22.18 3.95 9 -3 0 -1.26 1.74 -9 -3 0 -0.15 0.82 9 3 0 -0.70 1.12 -10 -3 0 17.21 3.35 10 3 0 18.94 4.04 10 -3 0 16.97 3.93 11 3 0 1.28 1.02 11 -3 0 4.05 1.60 12 -3 0 1.16 1.12 12 3 0 2.64 1.14 13 -3 0 0.60 0.95 13 3 0 3.66 1.43 14 -3 0 1.87 1.20 14 3 0 1.82 1.17 15 -3 0 1.34 1.23 15 3 0 -0.53 0.90 0 -4 0 219.67 5.36 0 4 0 222.01 5.88 0 -4 0 218.19 5.87 0 4 0 222.29 4.29 0 4 0 215.30 5.02 1 4 0 -0.52 1.03 -1 4 0 0.37 1.13 1 4 0 0.04 1.41 1 -4 0 -0.54 0.52 -1 4 0 -0.18 0.66 -1 -4 0 0.86 1.63 1 -4 0 0.47 1.39 -2 -4 0 76.63 4.47 2 -4 0 82.91 2.28 2 4 0 82.90 4.60 2 4 0 77.98 4.40 2 -4 0 80.72 3.28 -2 4 0 81.95 3.49 3 4 0 0.32 1.45 3 4 0 -0.55 0.87 -3 -4 0 -0.23 0.87 -3 4 0 -0.09 0.83 -3 -4 0 0.19 1.44 3 -4 0 -0.31 0.96 4 4 0 327.68 9.44 -4 -4 0 331.20 9.96 4 4 0 352.05 9.82 -5 -4 0 0.02 1.31 5 4 0 0.55 1.56 -6 -4 0 20.64 3.47 6 4 0 17.12 3.33 -7 -4 0 1.16 1.01 7 4 0 -0.67 1.06 -8 -4 0 118.70 7.52 8 4 0 105.89 7.18 9 -4 0 -0.50 1.79 -9 -4 0 2.80 1.27 9 4 0 0.42 1.36 10 4 0 30.05 4.94 10 -4 0 22.09 4.23 -10 -4 0 20.88 4.07 11 4 0 0.85 1.19 11 -4 0 3.18 1.65 12 4 0 34.02 5.68 12 -4 0 35.88 5.52 13 -4 0 2.15 1.08 13 4 0 1.90 1.14 14 -4 0 19.20 3.73 15 4 0 -0.94 0.96 15 -4 0 3.83 1.19 0 -5 0 0.84 1.50 0 5 0 0.45 0.98 0 5 0 -1.20 1.54 0 -5 0 0.61 1.94 0 5 0 0.29 1.27 -1 5 0 -0.79 1.42 1 5 0 0.12 1.28 -1 5 0 -0.81 0.76 1 -5 0 -1.23 1.53 -1 -5 0 -1.40 1.85 1 -5 0 -0.19 0.62 1 5 0 -0.45 1.58 1 -5 0 0.46 1.07 -2 -5 0 808.02 14.12 2 -5 0 813.80 8.20 2 5 0 784.57 12.85 -2 5 0 818.22 11.22 -2 5 0 818.53 8.66 2 -5 0 815.03 10.84 2 5 0 788.53 14.04 -3 -5 0 1.20 1.56 3 -5 0 0.61 0.25 -3 -5 0 -0.43 0.76 3 5 0 0.16 0.78 3 -5 0 0.36 1.02 3 5 0 -0.08 1.16 4 5 0 97.26 5.57 -4 -5 0 94.84 5.78 4 5 0 104.13 5.59 5 5 0 0.74 0.53 -5 -5 0 -0.72 1.28 5 5 0 2.99 1.81 6 5 0 292.70 10.44 6 5 0 297.70 10.74 -6 -5 0 281.65 10.86 7 5 0 0.77 1.31 -7 -5 0 3.27 1.41 8 5 0 26.76 4.42 -8 -5 0 18.92 4.00 9 5 0 2.77 1.51 -9 -5 0 0.97 0.83 10 -5 0 79.43 6.41 10 5 0 72.93 6.41 -10 -5 0 77.78 6.59 11 5 0 2.96 1.24 11 -5 0 3.11 1.41 12 -5 0 34.77 5.35 12 5 0 36.33 5.80 13 5 0 2.02 1.05 13 -5 0 1.38 1.16 14 -5 0 10.76 2.77 15 -5 0 1.40 1.19 15 5 0 2.18 1.01 0 6 0 33.58 2.29 0 6 0 33.60 3.16 0 6 0 37.30 2.83 0 -6 0 32.57 3.36 0 -6 0 34.62 3.07 -1 6 0 -0.43 0.68 1 -6 0 0.26 0.44 1 -6 0 0.68 0.99 1 -6 0 -0.18 1.52 -1 -6 0 -0.03 1.81 -1 6 0 1.28 1.30 1 6 0 -0.43 0.99 1 6 0 0.49 1.05 1 6 0 -0.55 1.05 -1 -6 0 -1.18 1.07 -2 -6 0 23.14 3.34 2 6 0 23.49 2.71 2 -6 0 21.43 1.28 2 6 0 23.72 2.79 -2 6 0 18.73 2.10 2 -6 0 22.53 2.66 -2 6 0 22.61 1.55 3 -6 0 0.61 0.25 3 6 0 1.01 0.76 -3 -6 0 -0.87 1.43 3 -6 0 0.76 1.14 3 6 0 0.05 1.10 -3 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0.37 0.33 3 -10 0 -1.65 1.61 3 10 0 0.60 0.50 3 -10 0 0.07 0.97 4 10 0 292.22 10.69 4 -10 0 292.35 8.44 -4 -10 0 285.08 12.04 5 -10 0 -0.23 1.50 -5 -10 0 1.10 2.21 5 10 0 0.13 0.54 6 10 0 11.45 2.93 -6 -10 0 8.93 3.60 -7 -10 0 0.02 1.36 7 10 0 0.63 0.76 8 10 0 97.86 7.33 -8 -10 0 96.51 8.04 -9 -10 0 0.52 0.88 -10 -10 0 33.65 5.78 12 10 0 21.49 4.59 13 10 0 -0.88 1.51 13 -10 0 -1.20 1.06 14 -10 0 15.27 3.30 14 10 0 12.61 3.49 0 11 0 1.38 1.20 0 -11 0 1.12 1.13 0 -11 0 -0.27 2.20 1 11 0 -0.18 1.03 1 -11 0 0.93 2.24 -1 11 0 -0.29 0.81 -1 -11 0 -0.42 0.63 -1 -11 0 1.59 2.21 1 -11 0 -0.77 0.92 2 -11 0 241.07 9.49 2 -11 0 255.10 8.94 2 11 0 241.76 8.22 -2 11 0 251.06 6.85 -2 -11 0 254.01 10.13 -2 -11 0 254.89 11.01 3 -11 0 -1.32 1.90 3 -11 0 -0.50 0.91 -3 11 0 0.50 0.39 3 11 0 0.82 0.60 3 11 0 0.20 1.54 -3 -11 0 -0.30 2.02 4 11 0 16.15 3.01 4 11 0 19.27 3.49 -4 -11 0 12.00 3.94 4 -11 0 13.49 2.93 5 -11 0 1.75 1.85 5 11 0 0.24 0.56 -5 -11 0 -2.99 2.26 6 11 0 155.05 8.75 -6 -11 0 153.26 10.07 7 11 0 0.56 0.76 -7 -11 0 2.22 2.10 -8 -11 0 26.49 5.46 -9 -11 0 -0.66 0.88 -10 -11 0 53.63 6.02 11 11 0 2.32 1.54 12 11 0 9.96 2.89 13 11 0 2.50 1.39 0 -12 0 77.77 6.57 0 -12 0 78.12 5.46 0 12 0 79.76 4.52 -1 -12 0 -0.13 2.25 1 -12 0 -1.05 2.24 1 -12 0 0.72 1.01 -1 12 0 0.41 0.93 1 12 0 -0.57 1.06 -1 -12 0 1.58 0.82 2 12 0 -0.49 1.24 -2 -12 0 2.15 2.72 -2 12 0 1.59 0.72 -2 -12 0 1.38 0.77 2 -12 0 1.98 2.62 2 -12 0 1.15 1.20 3 -12 0 0.21 1.18 3 -12 0 0.55 2.29 -3 12 0 -0.62 0.35 3 12 0 1.85 1.73 -3 -12 0 -0.55 2.42 -4 -12 0 53.44 6.42 4 12 0 47.23 4.64 4 -12 0 48.04 4.58 4 -12 0 43.14 3.91 4 12 0 44.82 4.34 5 12 0 1.99 0.70 5 -12 0 -0.31 1.85 5 12 0 0.91 1.89 -5 -12 0 -2.97 1.92 -6 -12 0 3.14 2.96 6 12 0 4.58 1.33 6 -12 0 2.54 1.99 6 12 0 2.83 2.34 -7 -12 0 1.88 2.03 -8 -12 0 21.77 5.01 -9 -12 0 -0.01 1.02 9 12 0 -2.88 1.22 10 12 0 5.08 2.55 -10 -12 0 3.69 1.38 11 12 0 4.53 1.95 12 12 0 6.75 2.55 13 12 0 1.93 1.57 0 -13 0 0.31 2.67 0 -13 0 0.74 0.75 0 13 0 1.16 1.15 -1 -13 0 0.97 0.79 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1.86 -7 -12 5 6.91 2.44 -8 -12 -5 56.43 6.66 8 12 -5 56.45 5.76 -8 -12 5 52.62 5.80 -9 -12 -5 5.20 1.76 9 12 -5 1.10 1.67 -9 -12 5 0.88 0.88 -10 -12 -5 17.43 4.08 10 12 -5 20.47 4.30 11 12 -5 3.14 1.70 -11 -12 -5 5.08 1.78 12 12 -5 10.61 2.91 -12 -12 -5 6.85 1.59 13 12 -5 0.83 1.05 13 -12 -5 1.98 0.98 0 -13 -5 -1.61 2.29 0 -13 -5 1.78 1.68 0 13 -5 0.23 1.39 0 -13 5 1.58 0.82 0 -13 5 1.66 2.87 1 -13 5 3.93 1.37 -1 -13 -5 3.34 3.09 -1 -13 -5 2.90 1.49 1 13 -5 3.49 1.91 -1 13 5 6.00 1.40 1 -13 5 2.92 3.28 1 -13 -5 3.99 2.25 1 -13 -5 3.15 2.73 -1 -13 5 5.01 3.53 -1 13 -5 4.77 2.01 2 -13 5 130.25 7.20 2 13 -5 136.01 6.98 2 -13 5 138.42 9.11 -2 -13 -5 129.82 8.69 2 13 -5 127.91 7.14 -2 13 5 129.18 4.56 -2 -13 -5 133.08 8.24 -2 13 -5 127.25 6.51 2 -13 -5 139.55 7.61 -2 -13 5 129.65 9.09 2 -13 -5 115.00 6.56 -3 -13 -5 10.26 4.12 3 13 -5 10.42 2.11 3 -13 5 7.61 3.67 -3 13 5 10.02 1.08 3 13 -5 9.29 2.91 -3 -13 -5 10.73 2.80 3 -13 5 13.21 2.71 -3 -13 5 8.85 3.92 3 -13 -5 10.43 2.46 3 -13 -5 7.25 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28.12 4.09 -2 -4 -10 21.93 2.66 -2 -4 -10 19.52 3.63 2 4 -10 26.78 3.09 2 -4 -10 20.51 2.46 -2 -4 10 24.54 3.24 3 -4 10 72.25 5.86 -3 4 10 78.33 2.46 -3 -4 -10 82.88 5.05 3 4 -10 80.25 4.46 3 4 -10 77.14 4.89 -3 -4 -10 74.94 6.24 -3 -4 10 79.76 4.76 4 4 -10 130.53 4.99 4 4 -10 128.24 6.42 4 -4 10 133.67 7.53 -4 -4 -10 137.99 8.46 -4 -4 10 132.58 6.07 5 4 -10 1.37 1.41 -5 -4 -10 0.53 2.11 5 4 -10 0.93 0.53 5 -4 10 2.66 2.65 5 4 -10 -0.40 1.09 -5 -4 10 2.31 0.87 -6 -4 -10 25.96 5.31 6 -4 10 30.60 4.97 6 4 -10 30.97 3.48 6 4 -10 33.94 4.09 -6 -4 10 29.20 2.85 6 4 10 31.69 3.68 7 4 -10 4.06 2.24 -7 -4 -10 7.88 3.65 7 4 -10 6.05 2.44 7 -4 -10 7.46 1.21 -7 -4 10 6.94 1.67 8 4 -10 20.99 3.72 8 4 -10 24.85 3.94 -8 -4 -10 24.06 5.19 8 -4 -10 21.18 1.68 8 -4 -10 18.83 2.12 -9 -4 -10 2.30 1.50 9 4 -10 0.88 1.32 9 4 -10 -0.43 1.78 9 -4 -10 -0.56 1.16 9 -4 -10 0.89 0.39 10 4 -10 23.20 3.88 -10 -4 -10 23.69 5.22 10 4 -10 27.67 4.02 10 -4 -10 22.52 2.72 11 4 -10 16.45 3.06 -11 -4 -10 18.82 4.78 11 4 -10 12.84 2.96 11 -4 -10 14.29 2.54 12 4 -10 15.81 2.90 -12 -4 -10 6.99 2.24 12 4 -10 10.38 2.66 12 -4 -10 7.25 1.83 13 4 -10 1.49 0.89 13 4 -10 0.86 0.78 13 -4 -10 1.05 0.92 14 -4 -10 8.80 1.81 0 5 -10 0.70 0.86 0 -5 -10 -0.17 1.37 0 -5 10 0.26 1.78 0 -5 -10 -0.12 0.95 0 5 -10 0.30 1.24 0 -5 -10 0.31 1.49 1 -5 10 44.20 4.66 -1 5 10 46.59 3.08 1 5 -10 50.29 4.16 -1 -5 -10 44.52 4.18 -1 -5 -10 43.50 4.15 1 5 -10 47.40 4.01 1 -5 -10 45.97 2.48 1 -5 -10 47.91 2.31 1 -5 -10 45.05 3.65 -1 5 -10 45.64 3.80 -1 -5 10 40.52 4.14 -2 -5 -10 259.79 8.42 -2 -5 -10 273.59 10.34 2 -5 10 255.72 9.88 -2 -5 -10 253.43 9.86 -2 5 10 267.01 6.08 2 5 -10 252.09 8.83 -2 -5 10 264.81 9.22 2 -5 -10 260.06 7.20 -3 5 10 48.26 2.03 -3 -5 -10 42.72 3.68 -3 -5 -10 48.33 4.45 3 -5 10 50.91 5.01 3 5 -10 44.36 3.97 -3 -5 -10 46.92 5.28 -3 -5 10 46.87 4.02 3 -5 -10 46.45 2.90 4 5 -10 15.59 2.35 4 -5 10 15.08 3.61 4 5 -10 15.79 3.07 -4 -5 -10 14.69 4.05 -4 -5 -10 14.19 3.16 4 -5 -10 14.35 1.57 -4 -5 10 16.03 2.72 5 5 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-10 39.24 4.08 1 6 -10 52.30 4.31 1 -6 -10 34.25 3.42 1 -6 -10 41.45 2.54 1 -6 -10 41.93 2.22 -1 -6 10 38.23 4.20 2 -6 10 4.32 2.52 -2 -6 -10 4.12 2.41 -2 -6 -10 5.30 2.08 2 6 -10 1.67 0.98 -2 -6 -10 2.75 1.27 2 6 -10 2.08 1.52 2 -6 -10 2.60 1.62 -2 -6 10 4.86 2.25 -3 6 10 8.82 1.15 -3 -6 -10 5.14 2.79 3 -6 10 9.20 3.26 -3 -6 -10 8.89 2.53 -3 -6 -10 8.12 2.05 3 6 -10 6.73 2.31 -3 -6 10 9.48 2.51 3 -6 -10 3.58 1.53 4 -6 10 159.70 8.76 -4 -6 -10 164.97 9.62 4 6 -10 158.48 7.56 -4 -6 -10 154.42 8.51 4 -6 -10 157.21 4.53 -4 -6 10 166.35 7.74 5 6 -10 16.99 3.35 5 6 -10 18.75 3.12 -5 -6 -10 20.43 4.96 5 6 -10 18.41 2.13 5 -6 10 15.09 3.93 -5 -6 10 17.69 3.11 6 -6 10 17.48 4.36 -6 -6 -10 16.59 4.74 6 6 -10 15.18 3.16 6 6 -10 14.36 1.74 6 6 -10 15.18 3.41 -6 -6 10 20.87 3.34 -7 -6 -10 56.65 7.59 7 6 -10 54.85 4.99 7 6 -10 50.80 5.08 -7 -6 10 53.09 4.64 8 6 -10 58.70 5.34 -8 -6 -10 64.94 7.37 8 6 -10 59.61 5.27 9 6 -10 4.15 1.63 -9 -6 -10 4.71 2.36 9 6 -10 3.82 1.80 -10 -6 -10 14.64 4.01 10 6 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-27 19.18 1.99 -1 3 -27 17.24 3.50 -2 -3 -27 5.28 1.65 -2 3 -27 7.48 2.20 -3 -3 -27 9.48 2.01 -3 3 -27 8.47 2.33 -4 -3 -27 1.74 1.29 -4 3 -27 -1.35 1.31 -5 -3 -27 15.25 3.25 -5 3 -27 18.16 4.30 -6 -3 -27 7.15 2.32 -6 3 -27 5.00 1.71 0 4 -27 3.96 1.23 1 4 -27 7.27 1.25 -1 -4 -27 9.12 1.52 -1 4 -27 6.54 1.75 2 4 -27 2.08 0.70 -2 -4 -27 1.34 1.20 -2 4 -27 0.58 1.12 -3 -4 -27 8.39 1.95 -3 4 -27 8.25 2.10 -4 -4 -27 4.98 1.36 -4 4 -27 4.34 1.72 -5 -4 -27 -2.15 1.26 -5 4 -27 4.89 1.69 -6 -4 -27 -1.77 1.36 -6 4 -27 1.20 1.39 0 5 -27 3.91 1.32 1 5 -27 0.07 0.92 -1 -5 -27 2.68 0.98 -1 5 -27 1.07 1.21 -2 -5 -27 2.81 1.14 2 5 -27 3.32 0.76 -2 5 -27 1.44 1.20 -3 -5 -27 2.06 1.19 -3 5 -27 1.46 1.82 -4 -5 -27 2.91 1.34 -4 5 -27 2.93 1.45 -5 -5 -27 2.14 1.27 -5 5 -27 -1.01 1.26 0 6 -27 5.64 1.68 -1 -6 -27 3.81 0.83 1 6 -27 2.17 1.22 -1 6 -27 5.29 1.16 -2 -6 -27 5.16 1.14 2 6 -27 -0.48 0.85 -2 6 -27 2.67 1.22 -3 -6 -27 11.96 2.37 -3 6 -27 11.37 2.77 -4 -6 -27 4.65 1.39 -4 6 -27 3.69 1.26 5 -6 27 4.09 1.44 -5 -6 -27 2.47 1.55 -5 6 -27 2.20 1.31 0 7 -27 0.58 1.21 1 7 -27 9.23 1.92 -1 -7 -27 8.57 1.00 2 7 -27 7.85 1.84 -3 -7 -27 5.18 1.26 3 7 -27 2.20 0.74 -4 -7 -27 0.83 1.44 -5 -7 -27 15.59 3.49 5 -7 27 13.26 3.36 2 8 -27 0.35 1.01 -2 -8 -27 3.25 0.99 -3 -8 -27 9.88 1.87 3 8 -27 9.15 1.61 -4 -8 -27 5.37 1.53 3 9 -27 4.71 1.15 -3 -9 -27 8.72 1.60 -4 -9 -27 1.76 1.33 -3 -10 -27 3.95 1.06 0 0 -28 38.36 2.80 -1 0 -28 7.81 1.65 -2 0 -28 3.82 1.16 -3 0 -28 4.26 1.94 -4 0 -28 8.97 2.18 -5 0 -28 11.19 2.75 0 1 -28 2.76 0.97 -1 -1 -28 5.06 1.11 -1 1 -28 2.89 1.28 -2 -1 -28 11.29 2.01 -2 1 -28 5.48 2.06 -3 1 -28 3.64 1.27 -4 -1 -28 0.79 1.28 -4 1 -28 -1.51 1.20 -5 -1 -28 8.41 1.57 -5 1 -28 0.59 1.25 0 2 -28 3.12 1.04 -1 -2 -28 5.27 1.29 -1 2 -28 3.03 1.30 -2 -2 -28 -0.75 1.08 -2 2 -28 3.26 1.47 -3 -2 -28 6.85 1.43 -3 2 -28 2.96 1.68 -4 -2 -28 0.42 1.32 -4 2 -28 -0.05 1.22 -5 -2 -28 2.79 1.34 -5 2 -28 0.42 1.40 0 3 -28 4.10 0.97 1 3 -28 1.98 0.90 -1 -3 -28 5.53 1.07 -1 3 -28 4.68 1.14 -2 -3 -28 2.56 1.16 -2 3 -28 3.32 1.25 -3 -3 -28 -0.15 1.28 -3 3 -28 1.34 1.21 -4 -3 -28 2.77 1.40 -4 3 -28 1.67 1.29 -5 -3 -28 3.48 1.33 -5 3 -28 -0.99 1.24 0 4 -28 1.87 1.03 1 4 -28 10.55 1.81 -1 -4 -28 14.19 1.48 -2 -4 -28 4.34 1.13 -2 4 -28 1.20 1.24 -3 -4 -28 3.42 1.45 -3 4 -28 4.92 1.33 -4 -4 -28 5.09 2.10 -4 4 -28 5.26 1.98 0 5 -28 3.76 1.20 -1 -5 -28 6.04 1.00 1 5 -28 8.09 1.29 -1 5 -28 2.50 1.56 2 5 -28 11.80 1.12 -2 -5 -28 12.62 2.38 -2 5 -28 6.24 2.21 -3 -5 -28 6.69 1.48 -3 5 -28 0.68 1.19 -4 -5 -28 4.12 1.51 -4 5 -28 4.18 1.50 0 6 -28 10.69 2.33 1 6 -28 4.91 1.15 -1 6 -28 6.16 1.66 -2 -6 -28 4.71 0.97 2 6 -28 2.42 0.91 -2 6 -28 0.82 1.19 -3 -6 -28 3.30 1.21 -3 6 -28 -0.03 1.26 -4 -6 -28 12.41 2.27 -4 6 -28 6.91 2.11 0 7 -28 0.83 1.15 1 7 -28 5.95 1.19 -1 7 -28 1.85 1.31 2 7 -28 5.24 1.06 -2 -7 -28 4.68 1.04 -2 7 -28 3.44 1.43 -3 -7 -28 -1.96 1.21 -3 7 -28 0.26 1.32 0 8 -28 2.89 1.40 1 8 -28 1.63 1.15 2 8 -28 0.06 1.04 -2 -8 -28 1.14 0.92 0 0 -29 4.64 0.87 -1 0 -29 1.94 1.21 -2 0 -29 4.34 1.28 -3 0 -29 -1.22 1.24 0 1 -29 3.10 0.92 -1 -1 -29 2.58 0.98 -1 1 -29 3.08 1.15 -2 -1 -29 6.35 1.45 -2 1 -29 10.86 2.11 -3 -1 -29 -0.16 1.18 -3 1 -29 -2.08 1.26 0 2 -29 17.75 1.85 -1 -2 -29 3.62 1.25 -1 2 -29 6.87 1.23 -2 2 -29 3.68 1.23 -3 -2 -29 -1.61 1.18 -3 2 -29 0.22 1.35 0 3 -29 0.86 0.99 1 3 -29 1.62 0.83 -1 -3 -29 4.10 0.90 -1 3 -29 3.14 1.27 -2 -3 -29 10.38 2.02 -2 3 -29 15.65 2.97 -3 -3 -29 4.58 1.39 -3 3 -29 -0.73 1.29 0 4 -29 10.77 1.67 1 4 -29 4.81 0.94 -1 4 -29 0.85 1.23 -2 -4 -29 0.69 1.07 -2 4 -29 4.51 1.40 -3 -4 -29 5.44 1.33 -3 4 -29 3.76 1.40 0 5 -29 -0.07 1.09 1 5 -29 3.29 0.99 -1 5 -29 -0.67 1.18 -2 -5 -29 5.09 1.14 -2 5 -29 3.68 1.29 0 6 -29 6.00 1.49 1 6 -29 -0.37 1.05 -1 6 -29 2.05 1.34 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 31936 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 0.11543(3) 0.84734(2) 1.05844(2) 0.03417(12) Uani 1 1 d . . . . . Cl1 Cl 0.2178(2) 0.77917(13) 1.12202(11) 0.0497(7) Uani 1 1 d . . . . . Cl2 Cl -0.0377(2) 0.91201(12) 1.02954(13) 0.0484(7) Uani 1 1 d . . . . . N1 N 0.8491(6) 1.0037(3) 0.8093(3) 0.0283(17) Uani 1 1 d . . . . . C1 C 0.7540(7) 0.9878(4) 0.8421(3) 0.0238(18) Uani 1 1 d . . . . . C2 C 0.7441(8) 0.9263(4) 0.8679(4) 0.031(2) Uani 1 1 d . . . . . H2 H 0.8018 0.8943 0.8625 0.037 Uiso 1 1 calc R U . . . C3 C 0.6507(8) 0.9115(4) 0.9015(4) 0.035(2) Uani 1 1 d . . . . . H3 H 0.6460 0.8695 0.9193 0.042 Uiso 1 1 calc R U . . . C4 C 0.5634(7) 0.9562(4) 0.9100(3) 0.0221(18) Uani 1 1 d . . . . . C5 C 0.5730(8) 1.0173(4) 0.8827(4) 0.0273(19) Uani 1 1 d . . . . . H5 H 0.5137 1.0485 0.8869 0.033 Uiso 1 1 calc R U . . . C6 C 0.6666(7) 1.0333(4) 0.8498(3) 0.0261(19) Uani 1 1 d . . . . . H6 H 0.6717 1.0756 0.8324 0.031 Uiso 1 1 calc R U . . . C7 C 0.4637(7) 0.9399(4) 0.9469(4) 0.0239(18) Uani 1 1 d . . . . . C8 C 0.4649(8) 0.8859(4) 0.9840(4) 0.033(2) Uani 1 1 d . . . . . H8 H 0.5321 0.8606 0.9880 0.039 Uiso 1 1 calc R U . . . C9 C 0.3696(7) 0.8688(4) 1.0148(4) 0.033(2) Uani 1 1 d . . . . . H9 H 0.3726 0.8307 1.0386 0.040 Uiso 1 1 calc R U . . . N2 N 0.2747(6) 0.9023(4) 1.0129(3) 0.0295(17) Uani 1 1 d . . . . . C10 C 0.2733(7) 0.9561(4) 0.9816(4) 0.029(2) Uani 1 1 d . . . . . H10 H 0.2069 0.9826 0.9821 0.035 Uiso 1 1 calc R U . . . C11 C 0.3632(7) 0.9763(4) 0.9479(4) 0.030(2) Uani 1 1 d . . . . . H11 H 0.3569 1.0152 0.9252 0.036 Uiso 1 1 calc R U . . . C12 C 0.9474(7) 0.9617(4) 0.8087(4) 0.0265(19) Uani 1 1 d . . . . . C13 C 1.0062(8) 0.9493(4) 0.8593(4) 0.030(2) Uani 1 1 d . . . . . H13 H 0.9832 0.9692 0.8946 0.035 Uiso 1 1 calc R U . . . C14 C 1.0985(7) 0.9079(4) 0.8581(4) 0.028(2) Uani 1 1 d . . . . . H14 H 1.1392 0.8999 0.8929 0.034 Uiso 1 1 calc R U . . . C15 C 1.1337(7) 0.8775(4) 0.8071(3) 0.0227(18) Uani 1 1 d . . . . . C16 C 1.0723(8) 0.8919(4) 0.7568(4) 0.030(2) Uani 1 1 d . . . . . H16 H 1.0947 0.8725 0.7211 0.036 Uiso 1 1 calc R U . . . C17 C 0.9812(8) 0.9330(4) 0.7578(4) 0.032(2) Uani 1 1 d . . . . . H17 H 0.9409 0.9418 0.7230 0.038 Uiso 1 1 calc R U . . . C18 C 1.2307(7) 0.8310(4) 0.8058(4) 0.029(2) Uani 1 1 d . . . . . C19 C 1.2379(9) 0.7822(4) 0.7643(4) 0.042(3) Uani 1 1 d . . . . . H19 H 1.1808 0.7783 0.7355 0.050 Uiso 1 1 calc R U . . . C20 C 1.3274(9) 0.7395(5) 0.7648(4) 0.043(3) Uani 1 1 d . . . . . H20 H 1.3299 0.7066 0.7356 0.052 Uiso 1 1 calc R U . . . C21 C 1.4061(8) 0.7881(5) 0.8438(5) 0.041(3) Uani 1 1 d . . . . . H21 H 1.4647 0.7908 0.8719 0.050 Uiso 1 1 calc R U . . . N3 N 1.4117(7) 0.7410(4) 0.8035(4) 0.048(2) Uani 1 1 d . . . . . C22 C 1.3180(8) 0.8333(4) 0.8461(4) 0.034(2) Uani 1 1 d . . . . . H22 H 1.3175 0.8661 0.8754 0.041 Uiso 1 1 calc R U . . . C23 C 0.1555(7) 0.5509(4) 0.7370(4) 0.028(2) Uani 1 1 d . . . . . C24 C 0.2384(8) 0.5490(4) 0.7797(4) 0.030(2) Uani 1 1 d . . . . . H24 H 0.2990 0.5184 0.7766 0.036 Uiso 1 1 calc R U . . . C25 C 0.2334(8) 0.5909(4) 0.8261(4) 0.030(2) Uani 1 1 d . . . . . H25 H 0.2895 0.5881 0.8555 0.036 Uiso 1 1 calc R U . . . C26 C 0.1470(7) 0.6380(3) 0.8311(4) 0.0233(18) Uani 1 1 d . . . . . C27 C 0.0699(8) 0.6412(4) 0.7866(4) 0.034(2) Uani 1 1 d . . . . . H27 H 0.0126 0.6740 0.7881 0.041 Uiso 1 1 calc R U . . . C28 C 0.0717(8) 0.5987(4) 0.7395(4) 0.035(2) Uani 1 1 d . . . . . H28 H 0.0167 0.6023 0.7096 0.043 Uiso 1 1 calc R U . . . C29 C 0.1398(7) 0.6839(4) 0.8815(4) 0.0238(19) Uani 1 1 d . . . . . C30 C 0.2197(8) 0.6836(4) 0.9255(4) 0.032(2) Uani 1 1 d . . . . . H30 H 0.2827 0.6546 0.9238 0.039 Uiso 1 1 calc R U . . . C31 C 0.2070(8) 0.7257(4) 0.9714(4) 0.038(2) Uani 1 1 d . . . . . H31 H 0.2627 0.7246 1.0011 0.046 Uiso 1 1 calc R U . . . N4 N 0.1217(7) 0.7678(3) 0.9770(4) 0.0378(19) Uani 1 1 d . . . . . C32 C 0.0463(8) 0.7686(4) 0.9347(4) 0.031(2) Uani 1 1 d . . . . . H32 H -0.0140 0.7994 0.9372 0.038 Uiso 1 1 calc R U . . . C33 C 0.0492(7) 0.7285(4) 0.8881(4) 0.032(2) Uani 1 1 d . . . . . H33 H -0.0094 0.7302 0.8600 0.039 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Hg1 0.03178(18) 0.03407(17) 0.0367(2) -0.00553(18) 0.00773(18) -0.00193(18) Cl1 0.0560(17) 0.0548(15) 0.0383(15) 0.0131(13) 0.0048(13) -0.0044(14) Cl2 0.0358(14) 0.0355(12) 0.074(2) -0.0004(13) 0.0113(13) 0.0057(11) N1 0.020(4) 0.038(4) 0.027(4) 0.009(3) 0.003(3) 0.003(3) C1 0.021(4) 0.034(4) 0.016(4) 0.003(4) -0.001(4) -0.002(4) C2 0.030(5) 0.033(4) 0.029(5) 0.007(4) 0.003(4) 0.006(4) C3 0.036(5) 0.024(4) 0.044(6) 0.013(4) 0.002(5) -0.001(4) C4 0.024(4) 0.032(4) 0.010(4) 0.006(4) -0.004(3) 0.002(4) C5 0.029(5) 0.032(4) 0.021(5) 0.005(4) 0.002(4) 0.005(4) C6 0.034(5) 0.028(4) 0.016(4) 0.007(4) 0.001(4) 0.001(4) C7 0.021(4) 0.026(4) 0.025(5) 0.001(4) -0.006(4) 0.000(3) C8 0.022(5) 0.040(5) 0.036(6) 0.009(4) -0.004(4) 0.002(4) C9 0.018(5) 0.037(5) 0.043(6) 0.019(4) 0.003(4) 0.008(4) N2 0.027(4) 0.039(4) 0.023(4) 0.002(3) 0.004(3) 0.007(4) C10 0.022(4) 0.032(4) 0.032(5) -0.001(4) 0.002(4) -0.001(4) C11 0.032(5) 0.030(4) 0.028(5) 0.000(4) 0.005(4) 0.000(4) C12 0.027(5) 0.026(4) 0.027(5) 0.002(4) 0.002(4) 0.000(4) C13 0.037(5) 0.029(4) 0.022(5) -0.010(4) 0.004(4) 0.003(4) C14 0.024(5) 0.041(5) 0.020(5) 0.001(4) -0.001(4) 0.004(4) C15 0.031(5) 0.020(3) 0.017(4) 0.006(3) 0.005(4) -0.003(4) C16 0.042(5) 0.031(4) 0.017(5) -0.007(4) 0.009(4) 0.001(4) C17 0.038(5) 0.033(5) 0.024(5) -0.004(4) 0.000(4) 0.000(4) C18 0.027(4) 0.025(4) 0.034(5) 0.000(4) 0.007(4) -0.005(4) C19 0.046(6) 0.032(5) 0.046(6) 0.001(5) 0.001(5) 0.005(5) C20 0.046(6) 0.046(6) 0.038(6) -0.008(5) 0.011(5) 0.013(5) C21 0.024(5) 0.050(6) 0.051(7) -0.006(5) 0.000(5) 0.000(5) N3 0.043(5) 0.043(5) 0.058(6) -0.006(5) 0.004(5) 0.014(4) C22 0.033(5) 0.032(5) 0.037(6) -0.003(4) -0.004(4) -0.005(4) C23 0.030(5) 0.028(4) 0.026(5) -0.003(4) 0.002(4) -0.003(4) C24 0.028(5) 0.030(4) 0.031(5) -0.006(4) -0.002(4) 0.006(4) C25 0.036(5) 0.029(4) 0.024(5) -0.005(4) -0.006(4) 0.002(4) C26 0.022(4) 0.020(4) 0.027(5) -0.003(3) 0.003(4) -0.006(3) C27 0.036(5) 0.035(5) 0.031(5) -0.006(4) -0.002(4) 0.015(4) C28 0.029(5) 0.041(5) 0.037(6) 0.001(5) -0.013(4) 0.006(4) C29 0.021(4) 0.021(4) 0.029(5) 0.002(4) 0.007(4) -0.005(3) C30 0.024(5) 0.041(5) 0.032(5) -0.007(4) -0.007(4) 0.006(4) C31 0.036(6) 0.042(5) 0.037(6) -0.015(5) -0.002(5) 0.006(5) N4 0.039(5) 0.028(4) 0.046(5) -0.005(4) -0.002(4) -0.001(4) C32 0.037(5) 0.024(4) 0.032(5) -0.004(4) 0.003(5) 0.007(4) C33 0.023(5) 0.038(5) 0.036(6) 0.002(4) 0.004(4) 0.010(4) 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 Cl2 Hg1 Cl1 155.29(10) . . Cl2 Hg1 N2 102.58(18) . . Cl1 Hg1 N2 98.22(19) . . Cl2 Hg1 N4 100.0(2) . . Cl1 Hg1 N4 94.2(2) . . N2 Hg1 N4 87.0(3) . . C1 N1 C23 122.0(7) . 3_656 C1 N1 C12 121.1(7) . . C23 N1 C12 114.7(7) 3_656 . C2 C1 N1 120.7(8) . . C2 C1 C6 118.6(8) . . N1 C1 C6 120.7(8) . . C3 C2 C1 120.2(8) . . C3 C2 H2 119.9 . . C1 C2 H2 119.9 . . C2 C3 C4 122.1(8) . . C2 C3 H3 119.0 . . C4 C3 H3 119.0 . . C3 C4 C5 117.2(8) . . C3 C4 C7 121.5(7) . . C5 C4 C7 121.3(7) . . C6 C5 C4 121.6(8) . . C6 C5 H5 119.2 . . C4 C5 H5 119.2 . . C5 C6 C1 120.3(8) . . C5 C6 H6 119.8 . . C1 C6 H6 119.8 . . C8 C7 C11 114.5(8) . . C8 C7 C4 121.2(7) . . C11 C7 C4 124.2(7) . . C9 C8 C7 120.6(8) . . C9 C8 H8 119.7 . . C7 C8 H8 119.7 . . N2 C9 C8 123.4(8) . . N2 C9 H9 118.3 . . C8 C9 H9 118.3 . . C10 N2 C9 117.6(8) . . C10 N2 Hg1 127.8(6) . . C9 N2 Hg1 114.1(6) . . N2 C10 C11 123.3(8) . . N2 C10 H10 118.4 . . C11 C10 H10 118.4 . . C10 C11 C7 120.4(8) . . C10 C11 H11 119.8 . . C7 C11 H11 119.8 . . C17 C12 C13 120.0(8) . . C17 C12 N1 119.7(8) . . C13 C12 N1 120.3(8) . . C14 C13 C12 119.5(8) . . C14 C13 H13 120.2 . . C12 C13 H13 120.2 . . C13 C14 C15 121.6(8) . . C13 C14 H14 119.2 . . C15 C14 H14 119.2 . . C14 C15 C16 117.0(8) . . C14 C15 C18 122.0(8) . . C16 C15 C18 120.9(8) . . C17 C16 C15 121.5(8) . . C17 C16 H16 119.3 . . C15 C16 H16 119.3 . . C16 C17 C12 120.4(9) . . C16 C17 H17 119.8 . . C12 C17 H17 119.8 . . C19 C18 C22 116.3(9) . . C19 C18 C15 121.3(9) . . C22 C18 C15 122.4(8) . . C20 C19 C18 119.9(10) . . C20 C19 H19 120.1 . . C18 C19 H19 120.1 . . N3 C20 C19 124.4(10) . . N3 C20 H20 117.8 . . C19 C20 H20 117.8 . . N3 C21 C22 122.5(9) . . N3 C21 H21 118.7 . . C22 C21 H21 118.7 . . C21 N3 C20 116.4(8) . . C18 C22 C21 120.5(9) . . C18 C22 H22 119.7 . . C21 C22 H22 119.7 . . C28 C23 C24 119.5(8) . . C28 C23 N1 118.2(8) . 3_646 C24 C23 N1 122.3(8) . 3_646 C25 C24 C23 120.4(8) . . C25 C24 H24 119.8 . . C23 C24 H24 119.8 . . C24 C25 C26 121.3(8) . . C24 C25 H25 119.3 . . C26 C25 H25 119.3 . . C27 C26 C25 116.9(8) . . C27 C26 C29 121.0(7) . . C25 C26 C29 122.1(8) . . C26 C27 C28 123.1(8) . . C26 C27 H27 118.5 . . C28 C27 H27 118.5 . . C27 C28 C23 118.6(8) . . C27 C28 H28 120.7 . . C23 C28 H28 120.7 . . C30 C29 C33 116.0(8) . . C30 C29 C26 122.0(7) . . C33 C29 C26 121.9(8) . . C31 C30 C29 119.4(8) . . C31 C30 H30 120.3 . . C29 C30 H30 120.3 . . N4 C31 C30 124.1(9) . . N4 C31 H31 118.0 . . C30 C31 H31 118.0 . . C32 N4 C31 116.5(8) . . C32 N4 Hg1 122.2(6) . . C31 N4 Hg1 121.1(7) . . N4 C32 C33 124.3(8) . . N4 C32 H32 117.8 . . C33 C32 H32 117.8 . . C32 C33 C29 119.6(9) . . C32 C33 H33 120.2 . . C29 C33 H33 120.2 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Hg1 Cl2 2.333(3) . Hg1 Cl1 2.352(3) . Hg1 N2 2.427(7) . Hg1 N4 2.480(7) . N1 C1 1.392(10) . N1 C23 1.436(10) 3_656 N1 C12 1.442(10) . C1 C2 1.390(11) . C1 C6 1.398(11) . C2 C3 1.380(12) . C2 H2 0.9500 . C3 C4 1.388(11) . C3 H3 0.9500 . C4 C5 1.395(11) . C4 C7 1.490(11) . C5 C6 1.380(11) . C5 H5 0.9500 . C6 H6 0.9500 . C7 C8 1.392(11) . C7 C11 1.398(11) . C8 C9 1.376(12) . C8 H8 0.9500 . C9 N2 1.312(10) . C9 H9 0.9500 . N2 C10 1.311(10) . C10 C11 1.379(11) . C10 H10 0.9500 . C11 H11 0.9500 . C12 C17 1.370(11) . C12 C13 1.381(12) . C13 C14 1.377(11) . C13 H13 0.9500 . C14 C15 1.391(11) . C14 H14 0.9500 . C15 C16 1.400(12) . C15 C18 1.485(11) . C16 C17 1.363(12) . C16 H16 0.9500 . C17 H17 0.9500 . C18 C19 1.380(12) . C18 C22 1.389(12) . C19 C20 1.367(13) . C19 H19 0.9500 . C20 N3 1.338(12) . C20 H20 0.9500 . C21 N3 1.335(12) . C21 C22 1.389(12) . C21 H21 0.9500 . C22 H22 0.9500 . C23 C28 1.388(12) . C23 C24 1.389(12) . C23 N1 1.436(10) 3_646 C24 C25 1.371(11) . C24 H24 0.9500 . C25 C26 1.403(11) . C25 H25 0.9500 . C26 C27 1.374(12) . C26 C29 1.493(11) . C27 C28 1.387(12) . C27 H27 0.9500 . C28 H28 0.9500 . C29 C30 1.385(11) . C29 C33 1.410(11) . C30 C31 1.369(12) . C30 H30 0.9500 . C31 N4 1.329(11) . C31 H31 0.9500 . N4 C32 1.321(11) . C32 C33 1.349(11) . C32 H32 0.9500 . C33 H33 0.9500 .