#------------------------------------------------------------------------------ #$Date: 2019-11-17 08:47:32 +0200 (Sun, 17 Nov 2019) $ #$Revision: 228937 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/99/7229930.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_7229930 loop_ _publ_author_name 'Mahmoudi, Ghodrat' 'Zar\;eba, Jan K.' 'Bauz\'a, Antonio' 'Kubicki, Maciej' 'Bartyzel, Agata' 'Keramidas, Anastasios D.' 'Butusov, Leonid' 'Miros\/law, Barbara' 'Frontera, Antonio' _publ_section_title ; Recurrent supramolecular motifs in discrete complexes and coordination polymers based on mercury halides: prevalence of chelate ring stacking and substituent effects ; _journal_issue 8 _journal_name_full CrystEngComm _journal_page_first 1065 _journal_paper_doi 10.1039/C7CE02166F _journal_volume 20 _journal_year 2018 _chemical_formula_moiety 'C18 H13 Hg I N4 O' _chemical_formula_sum 'C18 H13 Hg I N4 O' _chemical_formula_weight 628.81 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _audit_update_record ; 2017-11-06 deposited with the CCDC. 2018-01-09 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 110.2750(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.7093(10) _cell_length_b 15.1214(14) _cell_length_c 11.4424(11) _cell_measurement_reflns_used 3757 _cell_measurement_temperature 100(1) _cell_measurement_theta_max 28.24 _cell_measurement_theta_min 2.25 _cell_volume 1738.2(3) _computing_cell_refinement 'Bruker SAINT (Bruker-AXS 2009)' _computing_data_collection 'Bruker APEX2 (Bruker-AXS, 2010)' _computing_data_reduction 'Bruker SAINT (Bruker-AXS 2009)' _computing_molecular_graphics 'Mercury (MacRae et al., 2009)' _computing_publication_material 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXT-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 100(1) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker Smart APEX CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0486 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 7894 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 28.312 _diffrn_reflns_theta_min 2.246 _exptl_absorpt_coefficient_mu 10.645 _exptl_absorpt_correction_T_max 0.8153 _exptl_absorpt_correction_T_min 0.4616 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Bruker SAINT (Bruker-AXS 2009)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.403 _exptl_crystal_description plate _exptl_crystal_F_000 1160 _exptl_crystal_size_max 0.170 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.020 _refine_diff_density_max 2.345 _refine_diff_density_min -1.311 _refine_diff_density_rms 0.233 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.026 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 227 _refine_ls_number_reflns 7894 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.026 _refine_ls_R_factor_all 0.0491 _refine_ls_R_factor_gt 0.0365 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+7.3630P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0749 _refine_ls_wR_factor_ref 0.0799 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6656 _reflns_number_total 7894 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce02166f2.cif _cod_data_source_block 5 _cod_depositor_comments 'Adding full bibliography for 7229927--7229931.cif.' _cod_database_code 7229930 _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 0.265 _shelx_estimated_absorpt_t_max 0.815 _shelxl_version_number 2013-4 _shelx_res_file ; TITL jtm323_0m in P2(1)/n CELL 0.71073 10.7093 15.1214 11.4424 90.000 110.275 90.000 ZERR 4.00 0.0010 0.0014 0.0011 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O I Hg UNIT 72 52 16 4 4 4 L.S. 4 ACTA 50 BOND $H FMAP 2 PLAN -10 SIZE 0.02 0.06 0.17 htab isor .001 .001 c10 TEMP -173 WGHT 0.025800 7.363000 BASF 0.29463 FVAR 0.19524 HG1 6 0.360658 0.586858 0.303831 11.00000 0.01458 0.01133 = 0.01014 0.00063 0.00442 -0.00050 I1 5 0.383394 0.601903 0.083335 11.00000 0.02565 0.01883 = 0.01389 -0.00032 0.01098 -0.00281 N1 3 0.195938 0.464889 0.253436 11.00000 0.01416 0.01459 = 0.01084 -0.00094 0.00307 0.00239 C2 1 0.132124 0.433182 0.139095 11.00000 0.02085 0.01876 = 0.00635 0.00229 0.00184 0.00142 AFIX 43 H2 2 0.148292 0.459348 0.070204 11.00000 -1.20000 AFIX 0 C3 1 0.043357 0.363521 0.117970 11.00000 0.01480 0.01902 = 0.01476 -0.00574 -0.00045 0.00036 AFIX 43 H3 2 -0.000229 0.341769 0.035992 11.00000 -1.20000 AFIX 0 C4 1 0.019264 0.326205 0.218073 11.00000 0.01528 0.01473 = 0.02000 -0.00344 0.00331 -0.00498 AFIX 43 H4 2 -0.040736 0.277977 0.206107 11.00000 -1.20000 AFIX 0 C5 1 0.083682 0.359945 0.336353 11.00000 0.01334 0.01295 = 0.01864 0.00030 0.00322 0.00018 AFIX 43 H5 2 0.066775 0.335867 0.406104 11.00000 -1.20000 AFIX 0 C6 1 0.173218 0.429290 0.352096 11.00000 0.00984 0.00939 = 0.01386 0.00016 0.00405 0.00054 C7 1 0.250175 0.466898 0.476437 11.00000 0.00768 0.01119 = 0.01430 0.00165 0.00120 0.00020 C71 1 0.225762 0.433140 0.588473 11.00000 0.01176 0.01279 = 0.01421 -0.00206 0.00255 -0.00080 C72 1 0.176500 0.489781 0.658885 11.00000 0.01968 0.01338 = 0.02045 -0.00049 0.00943 -0.00014 AFIX 43 H72 2 0.163485 0.550675 0.637735 11.00000 -1.20000 AFIX 0 C73 1 0.146401 0.457181 0.760079 11.00000 0.02202 0.02653 = 0.01972 0.00123 0.00946 0.00257 AFIX 43 H73 2 0.113286 0.495963 0.807830 11.00000 -1.20000 AFIX 0 C74 1 0.164637 0.368670 0.790983 11.00000 0.01844 0.02620 = 0.01925 0.00572 0.00838 -0.00068 AFIX 43 H74 2 0.141697 0.346368 0.858502 11.00000 -1.20000 AFIX 0 C75 1 0.216311 0.312314 0.723747 11.00000 0.01556 0.01795 = 0.02087 0.00704 0.00508 -0.00032 AFIX 43 H75 2 0.231735 0.251902 0.747077 11.00000 -1.20000 AFIX 0 C76 1 0.245739 0.344207 0.621750 11.00000 0.01380 0.01409 = 0.01624 0.00102 0.00659 -0.00268 AFIX 43 H76 2 0.279514 0.305142 0.574837 11.00000 -1.20000 AFIX 0 N8 3 0.335541 0.529219 0.480627 11.00000 0.01056 0.00814 = 0.01000 0.00149 0.00130 0.00154 N9 3 0.407019 0.564568 0.594380 11.00000 0.01213 0.00870 = 0.01035 -0.00097 -0.00147 -0.00179 C10 1 0.486672 0.630767 0.582404 11.00000 0.00575 0.00554 = 0.00687 -0.00074 0.00142 0.00150 O10 4 0.504879 0.658449 0.487519 11.00000 0.01157 0.01039 = 0.01270 -0.00131 0.00205 -0.00230 C11 1 0.557070 0.676142 0.705081 11.00000 0.01073 0.00690 = 0.01616 -0.00274 0.00281 -0.00085 C12 1 0.641270 0.747015 0.706019 11.00000 0.01186 0.01192 = 0.00709 0.00441 0.00270 0.00388 AFIX 43 H12 2 0.655676 0.761749 0.630979 11.00000 -1.20000 AFIX 0 N13 3 0.702834 0.795292 0.808910 11.00000 0.01643 0.01407 = 0.01242 0.00023 0.00408 0.00122 C14 1 0.678293 0.772145 0.912158 11.00000 0.02144 0.00906 = 0.00928 -0.00374 0.00532 -0.00468 AFIX 43 H14 2 0.717378 0.807409 0.984365 11.00000 -1.20000 AFIX 0 C15 1 0.602538 0.702784 0.922156 11.00000 0.01855 0.02404 = 0.01181 0.00003 0.00578 -0.00482 AFIX 43 H15 2 0.593648 0.688220 0.999658 11.00000 -1.20000 AFIX 0 C16 1 0.538408 0.653717 0.815960 11.00000 0.01061 0.01214 = 0.01710 0.00188 0.00573 -0.00057 AFIX 43 H16 2 0.482582 0.605532 0.818735 11.00000 -1.20000 AFIX 0 HKLF 5 REM jtm323_0m in P2(1)/n REM R1 = 0.0365 for 6656 Fo > 4sig(Fo) and 0.0491 for all 7894 data REM 227 parameters refined using 6 restraints END WGHT 0.0258 7.3625 REM Instructions for potential hydrogen bonds HTAB C2 I1 EQIV $1 x, y, z+1 HTAB C15 I1_$1 REM Highest difference peak 2.345, deepest hole -1.311, 1-sigma level 0.233 Q1 1 0.2825 0.6323 0.2924 11.00000 0.05 2.34 Q2 1 0.2622 0.5936 0.2118 11.00000 0.05 1.21 Q3 1 0.2155 0.5883 0.3992 11.00000 0.05 1.21 Q4 1 0.2824 0.6054 -0.0014 11.00000 0.05 1.14 Q5 1 0.3110 0.6034 0.0784 11.00000 0.05 1.09 Q6 1 0.3855 0.6073 0.1432 11.00000 0.05 1.04 Q7 1 0.3670 0.6157 0.2334 11.00000 0.05 0.98 Q8 1 0.4614 0.6023 0.1045 11.00000 0.05 0.98 Q9 1 0.3614 0.5898 0.3740 11.00000 0.05 0.95 Q10 1 0.0276 0.3309 0.1587 11.00000 0.05 0.91 ; _shelx_res_checksum 66830 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp Hg1 Hg 0.36066(2) 0.58686(2) 0.30383(2) 0.01198(7) Uani 1 1 d . . I1 I 0.38339(5) 0.60190(3) 0.08334(4) 0.01837(11) Uani 1 1 d . . N1 N 0.1959(5) 0.4649(3) 0.2534(5) 0.0135(11) Uani 1 1 d . . C2 C 0.1321(7) 0.4332(4) 0.1391(6) 0.0161(14) Uani 1 1 d . . H2 H 0.1483 0.4593 0.0702 0.019 Uiso 1 1 calc R U C3 C 0.0434(7) 0.3635(5) 0.1180(6) 0.0177(14) Uani 1 1 d . . H3 H -0.0002 0.3418 0.0360 0.021 Uiso 1 1 calc R U C4 C 0.0193(7) 0.3262(4) 0.2181(6) 0.0174(14) Uani 1 1 d . . H4 H -0.0407 0.2780 0.2061 0.021 Uiso 1 1 calc R U C5 C 0.0837(7) 0.3599(4) 0.3364(7) 0.0156(13) Uani 1 1 d . . H5 H 0.0668 0.3359 0.4061 0.019 Uiso 1 1 calc R U C6 C 0.1732(6) 0.4293(4) 0.3521(6) 0.0110(12) Uani 1 1 d . . C7 C 0.2502(6) 0.4669(4) 0.4764(6) 0.0117(12) Uani 1 1 d . . C71 C 0.2258(6) 0.4331(4) 0.5885(6) 0.0134(13) Uani 1 1 d . . C72 C 0.1765(7) 0.4898(4) 0.6589(6) 0.0172(14) Uani 1 1 d . . H72 H 0.1635 0.5507 0.6377 0.021 Uiso 1 1 calc R U C73 C 0.1464(7) 0.4572(5) 0.7601(7) 0.0222(15) Uani 1 1 d . . H73 H 0.1133 0.4960 0.8078 0.027 Uiso 1 1 calc R U C74 C 0.1646(7) 0.3687(5) 0.7910(7) 0.0208(15) Uani 1 1 d . . H74 H 0.1417 0.3464 0.8585 0.025 Uiso 1 1 calc R U C75 C 0.2163(7) 0.3123(5) 0.7237(7) 0.0185(14) Uani 1 1 d . . H75 H 0.2317 0.2519 0.7471 0.022 Uiso 1 1 calc R U C76 C 0.2457(6) 0.3442(4) 0.6217(6) 0.0143(13) Uani 1 1 d . . H76 H 0.2795 0.3051 0.5748 0.017 Uiso 1 1 calc R U N8 N 0.3355(5) 0.5292(3) 0.4806(5) 0.0102(10) Uani 1 1 d . . N9 N 0.4070(5) 0.5646(3) 0.5944(5) 0.0118(11) Uani 1 1 d . . C10 C 0.4867(6) 0.6308(4) 0.5824(5) 0.0063(11) Uani 1 1 d . U O10 O 0.5049(4) 0.6584(3) 0.4875(4) 0.0121(9) Uani 1 1 d . . C11 C 0.5571(6) 0.6761(4) 0.7051(6) 0.0117(13) Uani 1 1 d . . C12 C 0.6413(6) 0.7470(4) 0.7060(6) 0.0104(12) Uani 1 1 d . . H12 H 0.6557 0.7617 0.6310 0.013 Uiso 1 1 calc R U N13 N 0.7028(5) 0.7953(4) 0.8089(5) 0.0145(11) Uani 1 1 d . . C14 C 0.6783(6) 0.7721(4) 0.9122(6) 0.0133(13) Uani 1 1 d . . H14 H 0.7174 0.8074 0.9844 0.016 Uiso 1 1 calc R U C15 C 0.6025(7) 0.7028(5) 0.9222(6) 0.0180(14) Uani 1 1 d . . H15 H 0.5936 0.6882 0.9997 0.022 Uiso 1 1 calc R U C16 C 0.5384(6) 0.6537(4) 0.8160(6) 0.0130(13) Uani 1 1 d . . H16 H 0.4826 0.6055 0.8187 0.016 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 0.01458(13) 0.01133(12) 0.01014(12) 0.00063(9) 0.00442(8) -0.00050(10) I1 0.0256(2) 0.0188(2) 0.0139(2) -0.00032(17) 0.01098(18) -0.00281(18) N1 0.014(3) 0.015(3) 0.011(3) -0.001(2) 0.003(2) 0.002(2) C2 0.021(4) 0.019(3) 0.006(3) 0.002(2) 0.002(3) 0.001(3) C3 0.015(3) 0.019(4) 0.015(3) -0.006(3) 0.000(3) 0.000(3) C4 0.015(3) 0.015(3) 0.020(4) -0.003(3) 0.003(3) -0.005(3) C5 0.013(3) 0.013(3) 0.019(4) 0.000(3) 0.003(3) 0.000(3) C6 0.010(3) 0.009(3) 0.014(3) 0.000(2) 0.004(2) 0.001(2) C7 0.008(3) 0.011(3) 0.014(3) 0.002(2) 0.001(2) 0.000(2) C71 0.012(3) 0.013(3) 0.014(3) -0.002(2) 0.003(2) -0.001(2) C72 0.020(4) 0.013(3) 0.020(4) 0.000(3) 0.009(3) 0.000(3) C73 0.022(4) 0.027(4) 0.020(4) 0.001(3) 0.009(3) 0.003(3) C74 0.018(4) 0.026(4) 0.019(4) 0.006(3) 0.008(3) -0.001(3) C75 0.016(3) 0.018(3) 0.021(4) 0.007(3) 0.005(3) 0.000(3) C76 0.014(3) 0.014(3) 0.016(3) 0.001(3) 0.007(3) -0.003(3) N8 0.011(3) 0.008(3) 0.010(3) 0.001(2) 0.001(2) 0.002(2) N9 0.012(3) 0.009(3) 0.010(3) -0.001(2) -0.001(2) -0.002(2) C10 0.0058(15) 0.0055(15) 0.0069(15) -0.0007(11) 0.0014(11) 0.0015(11) O10 0.012(2) 0.010(2) 0.013(2) -0.0013(17) 0.0021(18) -0.0023(17) C11 0.011(3) 0.007(3) 0.016(3) -0.003(2) 0.003(2) -0.001(2) C12 0.012(3) 0.012(3) 0.007(3) 0.004(2) 0.003(2) 0.004(2) N13 0.016(3) 0.014(3) 0.012(3) 0.000(2) 0.004(2) 0.001(2) C14 0.021(3) 0.009(3) 0.009(3) -0.004(2) 0.005(3) -0.005(3) C15 0.019(4) 0.024(4) 0.012(3) 0.000(3) 0.006(3) -0.005(3) C16 0.011(3) 0.012(3) 0.017(3) 0.002(2) 0.006(3) -0.001(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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' 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 N8 Hg1 O10 68.65(17) . . N8 Hg1 N13 87.89(18) . 4_575 O10 Hg1 N13 83.78(16) . 4_575 N8 Hg1 N1 68.42(18) . . O10 Hg1 N1 137.05(16) . . N13 Hg1 N1 96.01(18) 4_575 . N8 Hg1 I1 162.64(13) . . O10 Hg1 I1 123.92(11) . . N13 Hg1 I1 104.59(12) 4_575 . N1 Hg1 I1 97.84(12) . . C2 N1 C6 119.8(6) . . C2 N1 Hg1 125.1(4) . . C6 N1 Hg1 115.0(4) . . N1 C2 C3 122.1(6) . . N1 C2 H2 119.0 . . C3 C2 H2 119.0 . . C4 C3 C2 118.8(6) . . C4 C3 H3 120.6 . . C2 C3 H3 120.6 . . C3 C4 C5 119.2(6) . . C3 C4 H4 120.4 . . C5 C4 H4 120.4 . . C4 C5 C6 119.5(6) . . C4 C5 H5 120.3 . . C6 C5 H5 120.3 . . N1 C6 C5 120.7(6) . . N1 C6 C7 116.6(5) . . C5 C6 C7 122.7(6) . . N8 C7 C71 123.3(6) . . N8 C7 C6 117.4(6) . . C71 C7 C6 119.3(5) . . C76 C71 C72 119.1(6) . . C76 C71 C7 120.7(6) . . C72 C71 C7 120.1(6) . . C73 C72 C71 120.2(6) . . C73 C72 H72 119.9 . . C71 C72 H72 119.9 . . C74 C73 C72 120.1(7) . . C74 C73 H73 119.9 . . C72 C73 H73 119.9 . . C73 C74 C75 120.2(7) . . C73 C74 H74 119.9 . . C75 C74 H74 119.9 . . C74 C75 C76 120.1(7) . . C74 C75 H75 120.0 . . C76 C75 H75 120.0 . . C71 C76 C75 120.3(6) . . C71 C76 H76 119.9 . . C75 C76 H76 119.9 . . C7 N8 N9 118.1(5) . . C7 N8 Hg1 122.4(4) . . N9 N8 Hg1 119.4(4) . . C10 N9 N8 110.9(5) . . O10 C10 N9 129.4(5) . . O10 C10 C11 118.8(5) . . N9 C10 C11 111.8(5) . . C10 O10 Hg1 111.5(4) . . C16 C11 C12 118.4(6) . . C16 C11 C10 123.6(5) . . C12 C11 C10 118.0(5) . . N13 C12 C11 122.7(6) . . N13 C12 H12 118.6 . . C11 C12 H12 118.6 . . C14 N13 C12 116.2(5) . . C14 N13 Hg1 123.6(4) . 4_676 C12 N13 Hg1 120.1(4) . 4_676 N13 C14 C15 125.6(6) . . N13 C14 H14 117.2 . . C15 C14 H14 117.2 . . C14 C15 C16 118.0(6) . . C14 C15 H15 121.0 . . C16 C15 H15 121.0 . . C15 C16 C11 119.0(6) . . C15 C16 H16 120.5 . . C11 C16 H16 120.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Hg1 N8 2.303(5) . Hg1 O10 2.393(4) . Hg1 N13 2.471(5) 4_575 Hg1 N1 2.478(5) . Hg1 I1 2.6272(5) . N1 C2 1.338(8) . N1 C6 1.347(8) . C2 C3 1.383(9) . C2 H2 0.9500 . C3 C4 1.379(10) . C3 H3 0.9500 . C4 C5 1.386(9) . C4 H4 0.9500 . C5 C6 1.390(9) . C5 H5 0.9500 . C6 C7 1.488(9) . C7 N8 1.302(8) . C7 C71 1.485(9) . C71 C76 1.394(9) . C71 C72 1.398(9) . C72 C73 1.395(10) . C72 H72 0.9500 . C73 C74 1.381(11) . C73 H73 0.9500 . C74 C75 1.385(10) . C74 H74 0.9500 . C75 C76 1.396(9) . C75 H75 0.9500 . C76 H76 0.9500 . N8 N9 1.369(7) . N9 C10 1.353(8) . C10 O10 1.240(7) . C10 C11 1.509(8) . C11 C16 1.393(9) . C11 C12 1.398(8) . C12 N13 1.347(8) . C12 H12 0.9500 . N13 C14 1.343(8) . N13 Hg1 2.471(5) 4_676 C14 C15 1.355(9) . C14 H14 0.9500 . C15 C16 1.386(9) . C15 H15 0.9500 . C16 H16 0.9500 .