#------------------------------------------------------------------------------ #$Date: 2023-01-25 01:32:01 +0200 (Wed, 25 Jan 2023) $ #$Revision: 280562 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/61/7246199.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_7246199 loop_ _publ_author_name 'Das, Lakshmi Kanta' 'Bhunia, Pradip' 'Gomila, Rosa Maria' 'Frontera, Antonio' 'Ghosh, Ashutosh' _publ_section_title ; Importance of the non-covalent interactions on the coordination geometry of Ni(II) in Ni(II)-M(II) complexes (M = Zn and Hg) with a salen type N2O2 Schiff base ligand and thiocyanate as coligand ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D2CE01632J _journal_year 2023 _chemical_formula_sum 'C38 H32 Hg2 N8 Ni2 O4 S4' _chemical_formula_weight 1311.52 _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 mixed _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2022-12-01 deposited with the CCDC. 2023-01-24 downloaded from the CCDC. ; _cell_angle_alpha 75.339(5) _cell_angle_beta 74.263(5) _cell_angle_gamma 72.671(5) _cell_formula_units_Z 1 _cell_length_a 9.222(5) _cell_length_b 9.277(5) _cell_length_c 13.294(5) _cell_measurement_reflns_used 12048 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.456 _cell_measurement_theta_min 1.620 _cell_volume 1026.5(9) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.962 _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 0.0414 _diffrn_reflns_av_unetI/netI 0.0462 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.962 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 12048 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.962 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.456 _diffrn_reflns_theta_min 1.620 _exptl_absorpt_coefficient_mu 8.613 _exptl_absorpt_correction_T_max 0.461 _exptl_absorpt_correction_T_min 0.046 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details SADABS _exptl_crystal_colour RED _exptl_crystal_density_diffrn 2.122 _exptl_crystal_description BLOCK _exptl_crystal_F_000 624 _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.09 _refine_diff_density_max 2.802 _refine_diff_density_min -2.006 _refine_diff_density_rms 0.164 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 270 _refine_ls_number_reflns 4093 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.049 _refine_ls_R_factor_all 0.0525 _refine_ls_R_factor_gt 0.0412 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0757P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1092 _refine_ls_wR_factor_ref 0.1165 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3411 _reflns_number_total 4093 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d2ce01632j2.cif _cod_data_source_block 2 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was changed to 'empirical' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 7246199 _shelx_shelxl_version_number 2016/6 _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 0.046 _shelx_estimated_absorpt_t_max 0.461 _shelx_res_file ; TITL agld43_0m in P -1 agld43_0m.res created by SHELXL-2016/6 at 13:32:52 on 24-Apr-2021 CELL 0.71073 9.2220 9.2770 13.2940 75.339 74.263 72.671 ZERR 2.00 0.0050 0.0050 0.0050 0.005 0.005 0.005 LATT 1 SFAC C H N O Ni Hg S UNIT 38 32 12 4 2 2 2 MERG 2 L.S. 9 ACTA FMAP 2 PLAN 25 SIZE 0.12 0.16 0.20 WGHT 0.075700 FVAR 0.12475 HG1 6 0.360749 0.124404 0.304772 11.00000 0.05351 0.04701 = 0.04402 -0.00083 -0.01638 -0.00048 NI1 5 0.199665 0.496830 0.186507 11.00000 0.03632 0.03514 = 0.03274 -0.00108 -0.00646 -0.00448 S1 7 0.137236 0.037906 0.315698 11.00000 0.07327 0.05925 = 0.08064 -0.00715 -0.00477 -0.02469 S2 7 0.634459 0.105622 0.277766 11.00000 0.05171 0.10392 = 0.04710 0.01689 -0.00761 -0.01114 O2 4 0.351488 0.336119 0.135359 11.00000 0.04708 0.03453 = 0.03273 0.00336 -0.00787 -0.00389 O1 4 0.247535 0.390830 0.317740 11.00000 0.05961 0.03863 = 0.03369 -0.00290 -0.01212 -0.00271 N1 3 0.024909 0.629924 0.253063 11.00000 0.04553 0.03996 = 0.05142 -0.00237 -0.00583 -0.00156 C5 1 0.116324 0.671800 0.491767 11.00000 0.09226 0.06865 = 0.05673 -0.02748 0.01915 -0.03705 AFIX 43 H5 2 0.040713 0.762273 0.501524 11.00000 -1.20000 AFIX 0 C1 1 0.238263 0.463007 0.393726 11.00000 0.04637 0.05412 = 0.02959 -0.00752 0.00481 -0.02141 C17 1 0.410706 0.319991 0.035349 11.00000 0.03727 0.04683 = 0.03360 -0.01204 -0.00392 -0.01735 C10 1 0.083904 0.774502 0.047720 11.00000 0.04959 0.04304 = 0.06352 0.00395 -0.01117 -0.00670 AFIX 23 H10A 2 0.095070 0.828470 -0.025615 11.00000 -1.20000 H10B 2 0.116660 0.829330 0.087343 11.00000 -1.20000 AFIX 0 C12 1 0.373013 0.436107 -0.050143 11.00000 0.05084 0.04813 = 0.03204 0.00284 -0.01432 -0.01994 C8 1 -0.111015 0.683338 0.204876 11.00000 0.03997 0.07189 = 0.07758 0.01374 -0.01127 -0.00198 AFIX 23 H8A 2 -0.193674 0.746522 0.249485 11.00000 -1.20000 H8B 2 -0.145988 0.594509 0.204943 11.00000 -1.20000 AFIX 0 C6 1 0.125254 0.602440 0.406885 11.00000 0.06164 0.05249 = 0.04066 -0.01432 0.01442 -0.02871 C4 1 0.214744 0.610681 0.559897 11.00000 0.11237 0.10059 = 0.05894 -0.03466 0.01226 -0.06063 AFIX 43 H4 2 0.207732 0.659492 0.614740 11.00000 -1.20000 AFIX 0 C13 1 0.447244 0.416108 -0.155943 11.00000 0.06013 0.06208 = 0.03527 0.00025 -0.00861 -0.02119 AFIX 43 H13 2 0.425560 0.495521 -0.212710 11.00000 -1.20000 AFIX 0 C16 1 0.517844 0.181648 0.012371 11.00000 0.05581 0.03955 = 0.03749 -0.00174 -0.00524 -0.01128 AFIX 43 H16 2 0.544443 0.102267 0.068024 11.00000 -1.20000 AFIX 0 N2 3 0.184156 0.616886 0.052129 11.00000 0.03450 0.04350 = 0.04901 0.00268 -0.01036 -0.01208 C9 1 -0.087846 0.772806 0.094622 11.00000 0.05252 0.08185 = 0.07966 0.00458 -0.00959 -0.00665 AFIX 23 H9A 2 -0.149919 0.877595 0.094494 11.00000 -1.20000 H9B 2 -0.123638 0.728403 0.050025 11.00000 -1.20000 AFIX 0 C14 1 0.551586 0.279007 -0.174783 11.00000 0.07494 0.06911 = 0.03851 -0.02301 0.00112 -0.02674 AFIX 43 H14 2 0.600119 0.265652 -0.244056 11.00000 -1.20000 AFIX 0 N3 3 -0.009430 0.288808 0.174610 11.00000 0.09207 0.15886 = 0.11074 0.01394 -0.06933 -0.02616 C7 1 0.011138 0.665219 0.342189 11.00000 0.05645 0.03815 = 0.06319 -0.01377 0.01277 -0.01154 C2 1 0.337103 0.399608 0.464538 11.00000 0.06324 0.07500 = 0.03885 -0.00561 -0.00605 -0.02485 AFIX 43 H2 2 0.410960 0.307257 0.457548 11.00000 -1.20000 AFIX 0 C11 1 0.264897 0.579616 -0.034939 11.00000 0.05064 0.04718 = 0.03750 0.01516 -0.02399 -0.01711 N4 3 0.695206 -0.025845 0.478237 11.00000 0.06980 0.11870 = 0.06094 0.01802 -0.02387 -0.02483 C15 1 0.583128 0.162433 -0.090305 11.00000 0.05861 0.05586 = 0.05592 -0.02783 0.00096 -0.01662 AFIX 43 H15 2 0.650127 0.068734 -0.103222 11.00000 -1.20000 AFIX 0 C3 1 0.325522 0.474798 0.546496 11.00000 0.08292 0.13531 = 0.03882 -0.02282 0.00173 -0.06247 AFIX 43 H3 2 0.393526 0.432593 0.592704 11.00000 -1.20000 AFIX 0 C19 1 0.667016 0.028146 0.397433 11.00000 0.04216 0.05685 = 0.04755 0.00291 -0.01182 -0.00303 C18 1 0.052966 0.185910 0.229956 11.00000 0.06032 0.11525 = 0.06889 -0.03146 -0.01056 -0.03098 H11 2 0.268450 0.635735 -0.081089 11.00000 0.02362 H7 2 -0.061789 0.733384 0.368288 11.00000 0.08610 HKLF 4 REM agld43_0m in P -1 REM R1 = 0.0412 for 3411 Fo > 4sig(Fo) and 0.0525 for all 4093 data REM 270 parameters refined using 0 restraints END WGHT 0.0757 0.0000 REM Highest difference peak 2.802, deepest hole -2.006, 1-sigma level 0.164 Q1 1 0.3449 0.2069 0.3456 11.00000 0.05 2.80 Q2 1 0.3755 0.0305 0.2707 11.00000 0.05 2.26 Q3 1 0.3349 0.0194 0.3344 11.00000 0.05 1.33 Q4 1 0.1822 0.5748 0.2190 11.00000 0.05 1.06 Q5 1 0.5086 0.2218 0.4407 11.00000 0.05 0.83 Q6 1 0.4689 0.0991 0.2172 11.00000 0.05 0.79 Q7 1 0.3296 0.2994 0.3610 11.00000 0.05 0.70 Q8 1 0.4751 0.1496 0.2605 11.00000 0.05 0.68 Q9 1 0.2099 0.4184 0.1588 11.00000 0.05 0.68 Q10 1 0.2418 0.0989 0.3560 11.00000 0.05 0.65 Q11 1 -0.0514 0.2320 0.3218 11.00000 0.05 0.62 Q12 1 0.5468 0.0155 0.1547 11.00000 0.05 0.56 Q13 1 0.1230 0.1168 0.3604 11.00000 0.05 0.56 Q14 1 0.1271 0.5206 0.4228 11.00000 0.05 0.45 Q15 1 0.2671 -0.0726 0.3944 11.00000 0.05 0.44 Q16 1 0.6369 0.1014 -0.3001 11.00000 0.05 0.41 Q17 1 0.5297 0.1145 -0.1997 11.00000 0.05 0.41 Q18 1 0.1498 0.6047 0.4438 11.00000 0.05 0.41 Q19 1 0.2636 0.5759 0.5773 11.00000 0.05 0.40 Q20 1 0.5334 0.2770 0.0020 11.00000 0.05 0.40 Q21 1 0.0206 0.1268 0.1609 11.00000 0.05 0.39 Q22 1 0.2600 0.3394 0.4617 11.00000 0.05 0.38 Q23 1 0.3651 0.3625 0.4861 11.00000 0.05 0.38 Q24 1 0.5253 0.2242 -0.0379 11.00000 0.05 0.38 Q25 1 0.1587 -0.0429 0.2573 11.00000 0.05 0.38 ; _shelx_res_checksum 50872 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 0.36075(3) 0.12440(3) 0.30477(2) 0.05110(14) Uani 1 1 d . . . . . Ni1 Ni 0.19966(9) 0.49683(8) 0.18651(6) 0.0369(2) Uani 1 1 d . . . . . S1 S 0.1372(3) 0.0379(3) 0.3157(2) 0.0727(6) Uani 1 1 d . . . . . S2 S 0.6345(3) 0.1056(3) 0.27777(18) 0.0759(7) Uani 1 1 d . . . . . O2 O 0.3515(5) 0.3361(5) 0.1354(3) 0.0415(10) Uani 1 1 d . . . . . O1 O 0.2475(6) 0.3908(5) 0.3177(4) 0.0464(11) Uani 1 1 d . . . . . N1 N 0.0249(7) 0.6299(6) 0.2531(5) 0.0498(14) Uani 1 1 d . . . . . C5 C 0.1163(13) 0.6718(11) 0.4918(8) 0.073(3) Uani 1 1 d . . . . . H5 H 0.040713 0.762273 0.501524 0.087 Uiso 1 1 calc R U . . . C1 C 0.2383(8) 0.4630(8) 0.3937(5) 0.0440(15) Uani 1 1 d . . . . . C17 C 0.4107(7) 0.3200(7) 0.0353(5) 0.0375(13) Uani 1 1 d . . . . . C10 C 0.0839(9) 0.7745(8) 0.0477(7) 0.0559(19) Uani 1 1 d . . . . . H10A H 0.095070 0.828470 -0.025615 0.067 Uiso 1 1 calc R U . . . H10B H 0.116660 0.829330 0.087343 0.067 Uiso 1 1 calc R U . . . C12 C 0.3730(8) 0.4361(7) -0.0501(5) 0.0427(15) Uani 1 1 d . . . . . C8 C -0.1110(9) 0.6833(10) 0.2049(7) 0.071(2) Uani 1 1 d . . . . . H8A H -0.193674 0.746522 0.249485 0.086 Uiso 1 1 calc R U . . . H8B H -0.145988 0.594509 0.204943 0.086 Uiso 1 1 calc R U . . . C6 C 0.1253(9) 0.6024(8) 0.4069(6) 0.0524(19) Uani 1 1 d . . . . . C4 C 0.2147(15) 0.6107(13) 0.5599(8) 0.085(3) Uani 1 1 d . . . . . H4 H 0.207732 0.659492 0.614740 0.102 Uiso 1 1 calc R U . . . C13 C 0.4472(9) 0.4161(9) -0.1559(6) 0.0532(18) Uani 1 1 d . . . . . H13 H 0.425560 0.495521 -0.212710 0.064 Uiso 1 1 calc R U . . . C16 C 0.5178(8) 0.1816(7) 0.0124(5) 0.0464(16) Uani 1 1 d . . . . . H16 H 0.544443 0.102267 0.068024 0.056 Uiso 1 1 calc R U . . . N2 N 0.1842(6) 0.6169(6) 0.0521(5) 0.0436(13) Uani 1 1 d . . . . . C9 C -0.0878(10) 0.7728(11) 0.0946(8) 0.078(3) Uani 1 1 d . . . . . H9A H -0.149919 0.877595 0.094494 0.094 Uiso 1 1 calc R U . . . H9B H -0.123638 0.728403 0.050025 0.094 Uiso 1 1 calc R U . . . C14 C 0.5516(10) 0.2790(9) -0.1748(6) 0.059(2) Uani 1 1 d . . . . . H14 H 0.600119 0.265652 -0.244056 0.071 Uiso 1 1 calc R U . . . N3 N -0.0094(13) 0.2888(16) 0.1746(10) 0.119(4) Uani 1 1 d . . . . . C7 C 0.0111(10) 0.6652(8) 0.3422(7) 0.057(2) Uani 1 1 d . . . . . C2 C 0.3371(10) 0.3996(10) 0.4645(6) 0.0592(19) Uani 1 1 d . . . . . H2 H 0.410960 0.307257 0.457548 0.071 Uiso 1 1 calc R U . . . C11 C 0.2649(8) 0.5796(8) -0.0349(6) 0.0454(17) Uani 1 1 d . . . . . N4 N 0.6952(10) -0.0258(12) 0.4782(7) 0.087(3) Uani 1 1 d . . . . . C15 C 0.5831(9) 0.1624(9) -0.0903(6) 0.0556(19) Uani 1 1 d . . . . . H15 H 0.650127 0.068734 -0.103222 0.067 Uiso 1 1 calc R U . . . C3 C 0.3255(12) 0.4748(14) 0.5465(7) 0.079(3) Uani 1 1 d . . . . . H3 H 0.393526 0.432593 0.592704 0.095 Uiso 1 1 calc R U . . . C19 C 0.6670(9) 0.0281(9) 0.3974(7) 0.0529(18) Uani 1 1 d . . . . . C18 C 0.0530(12) 0.1859(14) 0.2300(9) 0.077(3) Uani 1 1 d . . . . . H11 H 0.268(7) 0.636(7) -0.081(5) 0.024(17) Uiso 1 1 d . . . . . H7 H -0.062(12) 0.733(11) 0.368(8) 0.09(3) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Hg1 0.0535(2) 0.04701(18) 0.0440(2) -0.00083(12) -0.01638(13) -0.00048(12) Ni1 0.0363(4) 0.0351(4) 0.0327(4) -0.0011(3) -0.0065(3) -0.0045(3) S1 0.0733(15) 0.0592(11) 0.0806(16) -0.0071(11) -0.0048(12) -0.0247(10) S2 0.0517(12) 0.1039(17) 0.0471(12) 0.0169(11) -0.0076(9) -0.0111(11) O2 0.047(3) 0.035(2) 0.033(2) 0.0034(17) -0.0079(19) -0.0039(18) O1 0.060(3) 0.039(2) 0.034(2) -0.0029(18) -0.012(2) -0.0027(19) N1 0.046(3) 0.040(3) 0.051(4) -0.002(3) -0.006(3) -0.002(2) C5 0.092(7) 0.069(5) 0.057(5) -0.027(4) 0.019(5) -0.037(5) C1 0.046(4) 0.054(4) 0.030(3) -0.008(3) 0.005(3) -0.021(3) C17 0.037(3) 0.047(3) 0.034(3) -0.012(3) -0.004(3) -0.017(3) C10 0.050(4) 0.043(3) 0.064(5) 0.004(3) -0.011(4) -0.007(3) C12 0.051(4) 0.048(3) 0.032(3) 0.003(3) -0.014(3) -0.020(3) C8 0.040(4) 0.072(5) 0.078(6) 0.014(4) -0.011(4) -0.002(4) C6 0.062(5) 0.052(4) 0.041(4) -0.014(3) 0.014(3) -0.029(3) C4 0.112(9) 0.101(7) 0.059(6) -0.035(6) 0.012(6) -0.061(7) C13 0.060(5) 0.062(4) 0.035(4) 0.000(3) -0.009(3) -0.021(4) C16 0.056(4) 0.040(3) 0.037(4) -0.002(3) -0.005(3) -0.011(3) N2 0.035(3) 0.044(3) 0.049(4) 0.003(2) -0.010(3) -0.012(2) C9 0.053(5) 0.082(6) 0.080(7) 0.005(5) -0.010(4) -0.007(4) C14 0.075(5) 0.069(5) 0.039(4) -0.023(4) 0.001(4) -0.027(4) N3 0.092(7) 0.159(10) 0.111(9) 0.014(8) -0.069(7) -0.026(7) C7 0.056(5) 0.038(3) 0.063(5) -0.014(3) 0.013(4) -0.012(3) C2 0.063(5) 0.075(5) 0.039(4) -0.006(4) -0.006(4) -0.025(4) C11 0.051(4) 0.047(4) 0.038(4) 0.015(3) -0.024(3) -0.017(3) N4 0.070(5) 0.119(7) 0.061(5) 0.018(5) -0.024(4) -0.025(5) C15 0.059(5) 0.056(4) 0.056(5) -0.028(4) 0.001(4) -0.017(3) C3 0.083(7) 0.135(9) 0.039(5) -0.023(5) 0.002(4) -0.062(7) C19 0.042(4) 0.057(4) 0.048(5) 0.003(3) -0.012(3) -0.003(3) C18 0.060(6) 0.115(8) 0.069(6) -0.031(6) -0.011(5) -0.031(6) 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' Ni Ni 0.3393 1.1124 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S1 Hg1 S2 155.97(10) . . ? S1 Hg1 O1 101.61(14) . . ? S2 Hg1 O1 102.20(14) . . ? S1 Hg1 O2 100.53(12) . . ? S2 Hg1 O2 88.91(11) . . ? O1 Hg1 O2 59.23(15) . . ? O2 Ni1 N2 94.8(2) . . ? O2 Ni1 O1 83.61(19) . . ? N2 Ni1 O1 169.3(2) . . ? O2 Ni1 N1 168.7(2) . . ? N2 Ni1 N1 92.0(3) . . ? O1 Ni1 N1 91.3(2) . . ? C18 S1 Hg1 98.1(3) . . ? C19 S2 Hg1 101.8(3) . . ? C17 O2 Ni1 128.3(4) . . ? C17 O2 Hg1 127.8(4) . . ? Ni1 O2 Hg1 101.94(18) . . ? C1 O1 Ni1 121.9(4) . . ? C1 O1 Hg1 129.4(4) . . ? Ni1 O1 Hg1 107.9(2) . . ? C7 N1 C8 117.7(7) . . ? C7 N1 Ni1 124.5(6) . . ? C8 N1 Ni1 117.4(6) . . ? C4 C5 C6 122.0(9) . . ? O1 C1 C2 119.9(7) . . ? O1 C1 C6 121.0(7) . . ? C2 C1 C6 119.0(7) . . ? O2 C17 C12 122.4(6) . . ? O2 C17 C16 119.8(6) . . ? C12 C17 C16 117.8(6) . . ? N2 C10 C9 111.1(6) . . ? C17 C12 C13 120.0(6) . . ? C17 C12 C11 121.9(6) . . ? C13 C12 C11 118.0(6) . . ? N1 C8 C9 115.9(7) . . ? C5 C6 C1 118.8(9) . . ? C5 C6 C7 119.7(8) . . ? C1 C6 C7 121.2(7) . . ? C5 C4 C3 119.0(9) . . ? C14 C13 C12 120.2(7) . . ? C15 C16 C17 121.1(7) . . ? C11 N2 C10 117.2(6) . . ? C11 N2 Ni1 125.0(5) . . ? C10 N2 Ni1 117.4(5) . . ? C8 C9 C10 112.0(7) . . ? C15 C14 C13 119.5(7) . . ? N1 C7 C6 124.2(7) . . ? C1 C2 C3 120.0(9) . . ? N2 C11 C12 127.2(7) . . ? C16 C15 C14 121.3(7) . . ? C4 C3 C2 121.2(10) . . ? N4 C19 S2 177.4(8) . . ? N3 C18 S1 177.3(11) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Hg1 S1 2.383(3) . ? Hg1 S2 2.410(3) . ? Hg1 O1 2.410(4) . ? Hg1 O2 2.589(4) . ? Ni1 O2 1.844(4) . ? Ni1 N2 1.868(6) . ? Ni1 O1 1.870(5) . ? Ni1 N1 1.870(6) . ? S1 C18 1.686(13) . ? S2 C19 1.640(8) . ? O2 C17 1.322(7) . ? O1 C1 1.318(8) . ? N1 C7 1.272(10) . ? N1 C8 1.460(10) . ? C5 C4 1.358(16) . ? C5 C6 1.407(12) . ? C1 C2 1.389(11) . ? C1 C6 1.415(10) . ? C17 C12 1.394(9) . ? C17 C16 1.413(9) . ? C10 N2 1.475(9) . ? C10 C9 1.540(11) . ? C12 C13 1.420(10) . ? C12 C11 1.430(10) . ? C8 C9 1.484(13) . ? C6 C7 1.435(12) . ? C4 C3 1.383(16) . ? C13 C14 1.381(11) . ? C16 C15 1.368(10) . ? N2 C11 1.263(10) . ? C14 C15 1.375(12) . ? N3 C18 1.154(15) . ? C2 C3 1.401(12) . ? N4 C19 1.129(11) . ?