#------------------------------------------------------------------------------ #$Date: 2021-07-31 11:58:28 +0300 (Sat, 31 Jul 2021) $ #$Revision: 267859 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/42/1564294.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_1564294 loop_ _publ_author_name 'Soliman, Saied M.' 'Elsilk, Sobhy E.' 'El-Faham, Ayman' _publ_section_title ; Syntheses, structure, Hirshfeld analysis and antimicrobial activity of four new Co(II) complexes with s-triazine-based pincer ligand ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119753 _journal_paper_doi 10.1016/j.ica.2020.119753 _journal_volume 510 _journal_year 2020 _chemical_formula_sum 'C14 H21 Cl2 Co N7 O3' _chemical_formula_weight 465.21 _space_group_crystal_system monoclinic _space_group_IT_number 11 _space_group_name_Hall '-P 2yb' _space_group_name_H-M_alt 'P 1 21/m 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 95.582(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.1782(7) _cell_length_b 7.3754(4) _cell_length_c 12.4363(9) _cell_measurement_reflns_used 9950 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.47 _cell_measurement_theta_min 2.35 _cell_volume 1020.43(11) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Mercury 3.8' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-2013 (Sheldrick 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _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 0.0337 _diffrn_reflns_av_unetI/netI 0.0191 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 17812 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.225 _diffrn_reflns_theta_max 25.225 _diffrn_reflns_theta_min 2.578 _exptl_absorpt_coefficient_mu 1.132 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6257 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 2012)' _exptl_crystal_colour pink _exptl_crystal_density_diffrn 1.514 _exptl_crystal_description block _exptl_crystal_F_000 478 _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.172 _exptl_crystal_size_min 0.094 _refine_diff_density_max 0.626 _refine_diff_density_min -0.366 _refine_diff_density_rms 0.065 _refine_ls_extinction_coef 0.009(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.117 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 190 _refine_ls_number_reflns 1983 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.114 _refine_ls_R_factor_all 0.0385 _refine_ls_R_factor_gt 0.0331 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+1.1958P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0863 _refine_ls_wR_factor_ref 0.0920 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 1811 _reflns_number_total 1983 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file 1.cif _cod_data_source_block SA1CoClEA10T1RT_0m _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21. Automatic conversion script Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius ; _cod_original_sg_symbol_H-M 'P 21/m' _cod_database_code 1564294 _shelx_shelxl_version_number 2014/7 _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_res_file ; SA1CoClEA10T1RT_0m.res created by SHELXL-2014/7 TITL SA1CoClEA10T1RT_0m_a.res in P2(1)/m CELL 0.71073 11.1782 7.3754 12.4363 90.000 95.582 90.000 ZERR 2.00 0.0007 0.0004 0.0009 0.0000 0.0021 0.0000 LATT 1 SYMM -x, y+1/2, -z SFAC C H N O CL CO UNIT 28 42 14 6 4 2 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP 20.000 acta L.S. 50 EQIV $1 +x, 1/2-y, +z SADI H5B H5A H5B H5A_$1 H5A H5A_$1 SADI H10A H10B H10A H10B_$1 H10B H10B_$1 SADI C10 H10A C10 H10B C10 H10B_$1 SADI C9 H9A C9 H9B C9 H9B_$1 conf FMAP 2 PLAN -10 0 0.00 omit 4 2 4 omit -1 0 1 BOND $H WGHT 0.040600 1.195800 EXTI 0.008608 FVAR 0.82543 CO1 6 0.407545 0.250000 0.666067 10.50000 0.02162 0.03490 = 0.02213 0.00000 0.00610 0.00000 CL1 5 0.568533 0.250000 0.553149 10.50000 0.03106 0.04997 = 0.03287 0.00000 0.01575 0.00000 O1 4 0.410027 0.530345 0.663643 11.00000 0.04595 0.03666 = 0.03681 0.00237 0.01653 0.00188 N1 3 0.233171 0.250000 0.561101 10.50000 0.02752 0.05271 = 0.02388 0.00000 0.00378 0.00000 C1 1 0.272405 0.250000 0.370613 10.50000 0.04745 0.10006 = 0.02788 0.00000 0.00523 0.00000 AFIX 33 H1A 2 0.225950 0.250000 0.301499 10.50000 -1.50000 H1B 2 0.322170 0.356277 0.377057 10.50000 -1.50000 H1C 2 0.322170 0.143723 0.377057 10.50000 -1.50000 AFIX 0 N2 3 0.132964 0.250000 0.619613 10.50000 0.01977 0.05449 = 0.02853 0.00000 0.00178 0.00000 H10A 2 0.469072 0.250000 1.174409 10.50000 0.05581 C2 1 0.189730 0.250000 0.458193 10.50000 0.02845 0.04783 = 0.02883 0.00000 -0.00229 0.00000 CL2 5 0.203655 0.750000 0.749234 10.50000 0.02884 0.07616 = 0.03749 0.00000 0.00920 0.00000 N3 3 0.062209 0.250000 0.792090 10.50000 0.02389 0.06879 = 0.03583 0.00000 0.00920 0.00000 H9A 2 -0.032784 0.250000 1.110347 10.50000 0.08208 C3 1 0.062215 0.250000 0.448731 10.50000 0.03442 0.07250 = 0.03343 0.00000 -0.01102 0.00000 AFIX 43 H3 2 0.011620 0.250000 0.384779 10.50000 -1.20000 AFIX 0 H4A 2 0.342842 0.582524 0.683172 11.00000 0.07918 H4B 2 0.421496 0.572740 0.600499 11.00000 0.07181 N4 3 0.211506 0.250000 0.945798 10.50000 0.03146 0.06096 = 0.02559 0.00000 0.00928 0.00000 H9B 2 0.084183 0.150668 1.100340 11.00000 0.10858 H10B 2 0.367572 0.348880 1.118198 11.00000 0.06102 H5B 2 -0.161142 0.250000 0.523214 10.50000 0.08753 C4 1 0.027717 0.250000 0.550888 10.50000 0.02542 0.05412 = 0.03866 0.00000 -0.00257 0.00000 N5 3 0.270083 0.250000 0.769149 10.50000 0.02197 0.03233 = 0.02151 0.00000 0.00195 0.00000 C5 1 -0.096770 0.250000 0.587160 10.50000 0.02033 0.10035 = 0.05452 0.00000 -0.00347 0.00000 C6 1 0.153833 0.250000 0.732573 10.50000 0.01972 0.03989 = 0.03260 0.00000 0.00390 0.00000 H5A 2 -0.111045 0.136294 0.635864 11.00000 0.06698 N6 3 0.415185 0.250000 0.911739 10.50000 0.02490 0.03739 = 0.01992 0.00000 0.00230 0.00000 N7 3 0.496415 0.250000 0.833445 10.50000 0.02315 0.04254 = 0.02724 0.00000 0.00226 0.00000 C7 1 0.098904 0.250000 0.898811 10.50000 0.03238 0.07409 = 0.03542 0.00000 0.01695 0.00000 C8 1 0.292824 0.250000 0.875063 10.50000 0.02339 0.03557 = 0.02520 0.00000 0.00271 0.00000 C9 1 0.037643 0.250000 1.077999 10.50000 0.06057 0.14497 = 0.03588 0.00000 0.02972 0.00000 C10 1 0.414543 0.250000 1.117181 10.50000 0.06088 0.06674 = 0.02285 0.00000 0.00199 0.00000 O11 4 0.007943 0.250000 0.960573 10.50000 0.03579 0.12855 = 0.04251 0.00000 0.02247 0.00000 C11 1 0.474509 0.250000 1.015091 10.50000 0.04977 0.03945 = 0.01935 0.00000 -0.00154 0.00000 C13 1 0.603505 0.250000 0.888222 10.50000 0.03093 0.04782 = 0.03420 0.00000 -0.00184 0.00000 C12 1 0.593443 0.250000 1.001332 10.50000 0.03605 0.04817 = 0.03676 0.00000 -0.01090 0.00000 AFIX 43 H12 2 0.656665 0.250000 1.055783 10.50000 -1.20000 AFIX 0 C14 1 0.716021 0.250000 0.830717 10.50000 0.02502 0.09391 = 0.05340 0.00000 0.00190 0.00000 AFIX 33 H14A 2 0.785167 0.250000 0.882943 10.50000 -1.50000 H14B 2 0.717308 0.143723 0.786277 10.50000 -1.50000 H14C 2 0.717308 0.356277 0.786277 10.50000 -1.50000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM SA1CoClEA10T1RT_0m_a.res in P2(1)/m REM R1 = 0.0331 for 1811 Fo > 4sig(Fo) and 0.0385 for all 1983 data REM 190 parameters refined using 12 restraints END WGHT 0.0415 1.2137 REM Highest difference peak 0.626, deepest hole -0.366, 1-sigma level 0.065 Q1 1 0.3065 0.2500 0.5671 10.50000 0.05 0.63 Q2 1 0.3449 0.2500 0.3415 10.50000 0.05 0.51 Q3 1 0.4464 0.2500 0.4357 10.50000 0.05 0.43 Q4 1 0.5387 0.2500 0.7836 10.50000 0.05 0.40 Q5 1 0.6865 0.2500 0.7327 10.50000 0.05 0.39 Q6 1 0.0843 0.2500 0.3351 10.50000 0.05 0.35 Q7 1 0.6964 0.2500 0.3529 10.50000 0.05 0.32 Q8 1 0.3108 0.7500 0.8548 10.50000 0.05 0.32 Q9 1 0.6977 0.2500 0.4455 10.50000 0.05 0.31 Q10 1 0.2232 0.2500 0.2094 10.50000 0.05 0.30 ; _shelx_res_checksum 57991 _shelx_hkl_file ; 2 0 0 1151.18 37.40 2 0 0 1244.58 37.80 2 0 0 1212.68 37.70 -2 0 0 1221.58 37.70 -2 0 0 1143.29 37.30 -2 0 0 1215.08 37.90 3 0 0 78.49 3.80 -3 0 0 77.69 4.10 -3 0 0 82.39 3.70 3 0 0 70.99 3.30 3 0 0 81.09 4.00 -4 0 0 110.89 5.00 4 0 0 112.99 5.30 4 0 0 104.79 5.10 -4 0 0 100.49 5.50 4 0 0 105.49 4.60 -5 0 0 4603.34 144.89 5 0 0 4700.63 144.69 5 0 0 4567.54 144.49 -5 0 0 4639.84 144.29 -6 0 0 3609.34 117.09 6 0 0 3808.22 116.79 -6 0 0 3743.03 116.29 6 0 0 3656.33 115.69 6 0 0 3698.93 116.59 7 0 0 920.91 31.10 7 0 0 941.91 32.30 7 0 0 941.01 32.30 -7 0 0 928.31 32.80 -7 0 0 964.30 31.90 -8 0 0 431.06 15.70 8 0 0 353.56 14.40 8 0 0 362.86 15.70 8 0 0 394.66 16.10 -9 0 0 81.59 7.00 -9 0 0 73.99 8.60 9 0 0 88.19 6.20 9 0 0 83.19 7.80 9 0 0 95.79 7.60 10 0 0 1077.09 37.60 10 0 0 1068.19 35.90 -10 0 0 1064.19 37.00 -10 0 0 1027.60 38.70 10 0 0 1031.10 37.80 -11 0 0 453.15 19.10 11 0 0 437.06 17.70 11 0 0 431.66 19.50 -11 0 0 405.66 20.80 11 0 0 453.25 20.30 12 0 0 90.59 10.60 -12 0 0 72.29 9.40 12 0 0 80.09 8.40 -12 0 0 69.49 10.00 12 0 0 62.79 9.10 13 0 0 156.68 14.90 -13 0 0 140.99 16.30 -13 0 0 163.98 13.30 0 1 0 -1.00 0.40 -1 -1 0 3091.79 105.29 1 -1 0 3135.49 104.09 1 1 0 3094.29 105.19 -1 1 0 2999.10 104.29 -2 -1 0 95.49 3.80 2 -1 0 105.69 4.00 -2 1 0 94.29 3.80 2 1 0 95.89 4.00 2 1 0 87.59 4.10 2 1 0 96.39 3.90 -2 1 0 100.29 4.00 3 -1 0 870.61 28.00 -3 -1 0 857.71 27.90 -3 1 0 864.81 27.90 3 1 0 900.11 28.20 3 1 0 866.51 28.00 -3 1 0 857.11 28.20 3 1 0 854.51 28.10 4 -1 0 236.28 9.20 -4 -1 0 238.98 9.00 -4 -1 0 232.88 9.50 4 -1 0 241.18 8.00 4 -1 0 240.28 9.20 4 1 0 241.28 9.20 4 1 0 246.38 9.40 -4 1 0 245.88 9.10 -4 1 0 246.48 9.50 4 1 0 223.88 9.10 5 -1 0 462.65 15.30 5 -1 0 452.95 16.60 -5 -1 0 484.05 16.50 -5 -1 0 451.45 17.10 5 -1 0 484.15 16.80 -5 1 0 455.15 17.00 5 1 0 477.25 16.90 5 1 0 461.05 16.50 -5 1 0 468.55 16.40 5 1 0 470.95 16.70 6 -1 0 55.19 3.40 6 -1 0 60.79 4.80 -6 -1 0 66.19 4.60 -6 -1 0 61.09 5.60 6 -1 0 55.39 4.90 -6 1 0 58.19 5.40 6 1 0 55.29 5.00 -6 1 0 65.09 4.50 6 1 0 71.19 5.10 6 1 0 51.39 4.40 7 -1 0 176.08 7.50 7 -1 0 195.58 9.40 -7 -1 0 189.78 10.00 -7 -1 0 188.48 8.80 7 -1 0 182.78 9.20 -7 1 0 180.78 8.70 7 1 0 200.18 9.40 7 1 0 196.78 9.30 -7 1 0 190.48 9.90 7 1 0 173.08 8.60 8 -1 0 883.51 31.50 -8 -1 0 904.01 32.40 -8 -1 0 893.31 31.00 8 -1 0 857.41 29.40 8 -1 0 925.11 31.50 -8 1 0 929.11 31.10 -8 1 0 830.72 31.90 8 1 0 898.51 31.70 8 1 0 901.31 30.90 8 1 0 936.51 31.70 9 -1 0 38.10 5.20 -9 -1 0 48.20 5.20 9 -1 0 42.90 4.40 -9 -1 0 40.00 6.30 9 -1 0 42.20 5.50 9 1 0 37.30 5.60 -9 1 0 52.39 6.50 -9 1 0 41.20 5.60 9 1 0 44.20 5.40 9 1 0 42.00 5.50 10 -1 0 0.50 4.00 -10 -1 0 0.40 4.60 -10 -1 0 1.00 3.40 10 -1 0 1.80 2.60 10 -1 0 8.00 4.20 10 1 0 2.00 4.30 -10 1 0 8.30 5.00 -10 1 0 5.50 3.60 10 1 0 4.40 3.70 -11 -1 0 2.00 4.10 11 -1 0 -2.60 4.60 11 -1 0 -5.30 4.90 11 -1 0 -2.00 3.10 -11 -1 0 -5.80 5.50 -11 1 0 -10.30 3.90 11 1 0 -5.00 4.60 -11 1 0 -7.60 4.90 11 1 0 -0.30 4.30 11 1 0 -7.20 4.90 -12 -1 0 229.18 14.20 12 -1 0 263.97 15.90 12 -1 0 233.68 11.30 12 -1 0 234.78 10.20 -12 -1 0 240.08 16.90 12 1 0 257.87 15.10 12 1 0 222.78 15.50 -12 1 0 245.78 14.20 -12 1 0 223.78 16.50 -13 -1 0 153.88 16.70 -13 -1 0 187.68 13.80 13 -1 0 159.78 8.20 13 -1 0 162.68 10.00 13 -1 0 159.68 15.40 -13 1 0 151.18 13.10 13 1 0 171.78 12.60 13 1 0 194.18 18.50 13 1 0 155.68 15.30 1 -2 0 98.99 3.40 -1 -2 0 102.79 3.40 -1 -2 0 102.59 3.60 1 -2 0 98.99 3.40 1 2 0 104.89 4.70 -1 2 0 97.39 3.60 1 2 0 93.29 3.80 1 2 0 101.59 3.60 -1 2 0 87.99 3.50 -2 -2 0 195.38 6.80 2 -2 0 188.98 6.70 2 -2 0 207.78 6.80 -2 -2 0 203.18 7.10 -2 2 0 189.58 6.80 2 2 0 185.38 6.90 -2 2 0 182.38 6.50 2 2 0 184.68 7.70 -2 2 0 197.08 6.90 2 2 0 194.18 7.10 3 -2 0 247.48 8.60 -3 -2 0 253.97 9.10 3 -2 0 235.98 8.60 -3 -2 0 242.28 8.50 -3 2 0 245.88 8.90 -3 2 0 235.18 8.60 3 2 0 223.68 9.30 -3 2 0 235.28 7.60 -3 2 0 222.08 7.50 3 2 0 237.38 8.70 3 2 0 226.38 8.90 4 -2 0 90.09 4.50 -4 -2 0 82.39 4.20 4 2 0 80.69 4.70 -4 2 0 82.89 4.30 4 2 0 79.39 5.00 4 2 0 80.99 4.50 -4 2 0 82.09 4.70 -5 -2 0 1454.85 46.60 5 2 0 1460.25 47.10 5 2 0 1426.26 46.90 -5 2 0 1461.55 47.20 5 2 0 1447.56 47.30 -5 2 0 1438.96 46.60 -6 -2 0 1264.07 40.10 -6 -2 0 1166.58 40.90 6 -2 0 1231.08 40.30 6 2 0 1237.78 40.60 -6 2 0 1196.38 40.80 6 2 0 1201.08 40.60 6 2 0 1228.88 40.50 -6 2 0 1238.28 40.10 -7 -2 0 295.37 12.00 -7 -2 0 273.07 13.00 7 -2 0 287.67 12.40 -7 2 0 289.47 12.00 -7 2 0 289.47 13.00 7 2 0 305.27 12.60 7 2 0 285.47 12.50 7 2 0 285.47 12.60 -8 -2 0 209.18 10.10 -8 -2 0 208.38 11.60 8 -2 0 197.78 10.50 8 2 0 185.58 10.30 -8 2 0 211.58 10.00 8 2 0 206.48 10.70 8 2 0 192.88 10.40 -8 2 0 231.28 11.60 9 -2 0 34.40 5.30 9 -2 0 32.50 2.30 -9 -2 0 35.40 6.30 -9 -2 0 38.30 4.90 -9 2 0 24.60 5.60 -9 2 0 36.40 4.80 9 2 0 34.80 5.50 9 2 0 36.60 5.10 9 2 0 43.00 6.00 10 -2 0 528.35 17.20 -10 -2 0 514.05 23.20 10 -2 0 527.85 22.10 10 2 0 526.75 21.90 10 2 0 558.74 22.60 -10 2 0 544.95 23.20 -10 2 0 549.35 21.40 11 -2 0 177.38 12.80 -11 -2 0 197.28 11.90 -11 -2 0 188.88 14.30 -11 2 0 200.48 14.30 11 2 0 190.28 13.20 11 2 0 189.88 12.60 -11 2 0 198.78 12.00 11 2 0 204.18 12.40 12 -2 0 12.10 6.60 -12 -2 0 29.60 7.80 -12 -2 0 18.60 5.80 -12 2 0 21.20 5.90 -12 2 0 17.50 7.10 12 2 0 30.10 6.70 12 2 0 18.40 7.50 12 2 0 21.40 6.60 0 3 0 -0.90 0.70 0 3 0 1.80 1.60 0 3 0 -0.50 0.60 -1 3 0 2072.39 60.89 1 3 0 1838.12 60.19 -1 3 0 1943.61 59.99 -1 3 0 2110.69 59.99 1 3 0 1851.21 61.39 1 3 0 1775.82 59.99 -2 -3 0 96.19 3.50 2 -3 0 87.99 3.50 -2 -3 0 90.09 3.80 2 -3 0 86.49 3.40 -2 3 0 83.09 4.00 2 3 0 85.79 3.90 2 3 0 86.69 4.20 2 3 0 87.49 5.40 -2 3 0 82.99 3.80 3 -3 0 1055.09 32.10 -3 -3 0 977.20 31.90 3 -3 0 1013.10 32.00 -3 -3 0 1008.30 32.40 3 3 0 987.90 32.30 -3 3 0 1002.70 32.10 3 3 0 997.60 33.50 -3 3 0 1012.80 31.70 -3 3 0 1023.00 32.30 -3 3 0 963.10 31.60 3 3 0 974.80 32.50 4 -3 0 -0.30 1.40 -4 -3 0 -2.60 1.60 -4 -3 0 0.30 1.30 4 -3 0 0.10 1.30 -4 3 0 -0.40 1.40 -4 3 0 -2.10 1.60 -4 3 0 -1.40 0.60 4 3 0 -4.50 2.30 4 3 0 -0.70 1.70 4 3 0 -1.40 1.40 5 -3 0 236.78 9.40 -5 -3 0 241.18 9.30 -5 -3 0 229.28 10.00 5 -3 0 241.68 9.40 5 3 0 230.28 9.80 5 3 0 219.58 10.70 -5 3 0 228.58 10.00 -5 3 0 223.98 9.50 6 -3 0 26.50 3.40 -6 -3 0 27.50 4.00 -6 -3 0 34.70 4.00 6 -3 0 26.60 3.40 6 3 0 24.90 3.90 -6 3 0 26.10 4.00 -6 3 0 25.30 3.40 6 3 0 26.80 3.70 6 3 0 34.30 4.80 7 -3 0 264.47 11.70 7 -3 0 260.87 11.50 -7 -3 0 275.77 11.40 7 3 0 252.57 12.60 -7 3 0 241.38 12.20 7 3 0 248.68 11.90 -7 3 0 260.97 11.40 7 3 0 281.67 12.10 -8 -3 0 762.32 26.80 8 -3 0 804.82 27.40 -8 3 0 741.53 28.10 8 3 0 730.03 27.60 -8 3 0 760.52 27.00 8 3 0 747.13 28.40 8 3 0 751.42 27.70 -9 -3 0 2.90 5.00 9 -3 0 0.20 3.40 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-14 73.99 10.20 -1 -2 14 62.69 8.90 1 2 -14 73.79 10.70 -1 2 14 72.99 13.80 1 2 -14 68.59 11.50 1 2 -14 64.89 9.70 -1 2 14 74.89 10.60 -1 2 14 83.69 12.10 0 -2 14 86.39 13.10 0 -2 -14 119.59 15.00 0 -2 -14 119.29 13.70 0 -2 14 90.49 11.80 0 -2 -14 108.59 14.90 0 -2 14 110.49 12.90 0 2 -14 97.19 12.90 0 2 -14 120.49 14.40 0 2 14 105.99 13.20 0 2 14 114.39 16.10 0 2 14 110.09 14.70 0 2 -14 120.19 14.30 -1 -2 -14 13.90 8.70 1 -2 14 17.20 11.20 1 -2 14 22.50 7.80 -1 -2 -14 14.30 8.60 -1 -2 -14 12.50 7.90 1 -2 14 18.20 8.40 1 2 14 10.00 8.70 -1 2 -14 20.60 9.30 -1 2 -14 17.50 8.30 -1 2 -14 21.50 8.00 1 2 14 11.90 9.90 2 -2 14 40.80 9.00 -2 -2 -14 50.39 10.20 2 -2 14 30.60 9.30 -2 -2 -14 51.09 10.60 -2 -2 -14 45.10 10.40 -2 2 -14 37.30 9.60 -2 2 -14 36.80 11.00 -2 2 -14 41.90 9.40 2 2 14 45.60 11.50 2 2 14 41.10 12.50 2 2 14 27.50 9.90 -2 -3 14 20.50 5.80 2 -3 -14 18.10 8.80 2 -3 -14 39.00 10.30 -2 -3 14 19.80 8.60 -2 -3 14 32.40 9.60 2 -3 -14 40.90 9.90 2 3 -14 27.50 8.50 -2 3 14 30.40 9.10 2 3 -14 19.40 8.00 -2 3 14 23.00 10.70 2 3 -14 23.50 10.60 -2 3 14 25.70 11.20 -1 -3 14 4.80 8.50 -1 -3 14 9.30 8.40 -1 -3 14 8.10 5.30 1 -3 -14 5.80 8.60 1 -3 -14 3.10 8.30 1 -3 -14 15.30 8.90 1 3 -14 -4.40 7.00 -1 3 14 12.60 10.20 -1 3 14 3.40 8.00 1 3 -14 3.10 7.80 1 3 -14 -4.90 8.80 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 15591 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -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 Co1 Co 0.40755(4) 0.2500 0.66607(3) 0.02596(18) Uani 1 2 d S T P . . Cl1 Cl 0.56853(8) 0.2500 0.55315(7) 0.0371(3) Uani 1 2 d S T P . . O1 O 0.41003(18) 0.5303(3) 0.66364(16) 0.0390(5) Uani 1 1 d . . . . . N1 N 0.2332(3) 0.2500 0.5611(2) 0.0346(7) Uani 1 2 d S T P . . C1 C 0.2724(4) 0.2500 0.3706(3) 0.0584(13) Uani 1 2 d S T P . . H1A H 0.2260 0.2500 0.3015 0.088 Uiso 1 2 calc R U P . . H1B H 0.3222 0.3563 0.3771 0.088 Uiso 0.5 1 calc R U P . . H1C H 0.3222 0.1437 0.3771 0.088 Uiso 0.5 1 calc R U P . . N2 N 0.1330(3) 0.2500 0.6196(2) 0.0343(7) Uani 1 2 d S T P . . H10A H 0.469(4) 0.2500 1.174(3) 0.056(14) Uiso 1 2 d DS . P . . C2 C 0.1897(3) 0.2500 0.4582(3) 0.0354(8) Uani 1 2 d S T P . . Cl2 Cl 0.20365(8) 0.7500 0.74923(8) 0.0471(3) Uani 1 2 d S T P . . N3 N 0.0622(3) 0.2500 0.7921(3) 0.0424(8) Uani 1 2 d S T P . . H9A H -0.033(4) 0.2500 1.110(5) 0.082(19) Uiso 1 2 d DS . P . . C3 C 0.0622(4) 0.2500 0.4487(3) 0.0477(11) Uani 1 2 d S T P . . H3 H 0.0116 0.2500 0.3848 0.057 Uiso 1 2 calc R U P . . H4A H 0.343(4) 0.583(6) 0.683(3) 0.079(13) Uiso 1 1 d . . . . . H4B H 0.421(3) 0.573(5) 0.600(3) 0.072(12) Uiso 1 1 d . . . . . N4 N 0.2115(3) 0.2500 0.9458(2) 0.0389(8) Uani 1 2 d S T P . . H9B H 0.084(4) 0.151(6) 1.100(4) 0.109(18) Uiso 1 1 d D . . . . H10B H 0.3676(19) 0.349(3) 1.118(3) 0.061(11) Uiso 1 1 d D . . . . H5B H -0.161(5) 0.2500 0.523(4) 0.088(19) Uiso 1 2 d DS . P . . C4 C 0.0277(3) 0.2500 0.5509(3) 0.0398(9) Uani 1 2 d S T P . . N5 N 0.2701(2) 0.2500 0.7691(2) 0.0253(6) Uani 1 2 d S T P . . C5 C -0.0968(4) 0.2500 0.5872(4) 0.0589(14) Uani 1 2 d S T P . . C6 C 0.1538(3) 0.2500 0.7326(3) 0.0306(8) Uani 1 2 d S T P . . H5A H -0.111(3) 0.136(3) 0.636(3) 0.067(11) Uiso 1 1 d D . . . . N6 N 0.4152(2) 0.2500 0.9117(2) 0.0274(6) Uani 1 2 d S T P . . N7 N 0.4964(3) 0.2500 0.8334(2) 0.0310(7) Uani 1 2 d S T P . . C7 C 0.0989(4) 0.2500 0.8988(3) 0.0464(11) Uani 1 2 d S T P . . C8 C 0.2928(3) 0.2500 0.8751(3) 0.0280(7) Uani 1 2 d S T P . . C9 C 0.0376(6) 0.2500 1.0780(4) 0.079(2) Uani 1 2 d DS T P . . C10 C 0.4145(5) 0.2500 1.1172(3) 0.0503(12) Uani 1 2 d DS T P . . O11 O 0.0079(3) 0.2500 0.9606(3) 0.0677(11) Uani 1 2 d S T P . . C11 C 0.4745(4) 0.2500 1.0151(3) 0.0365(9) Uani 1 2 d S T P . . C13 C 0.6035(3) 0.2500 0.8882(3) 0.0380(9) Uani 1 2 d S T P . . C12 C 0.5934(4) 0.2500 1.0013(3) 0.0413(9) Uani 1 2 d S T P . . H12 H 0.6567 0.2500 1.0558 0.050 Uiso 1 2 calc R U P . . C14 C 0.7160(4) 0.2500 0.8307(4) 0.0576(13) Uani 1 2 d S T P . . H14A H 0.7852 0.2500 0.8829 0.086 Uiso 1 2 calc R U P . . H14B H 0.7173 0.1437 0.7863 0.086 Uiso 0.5 1 calc R U P . . H14C H 0.7173 0.3563 0.7863 0.086 Uiso 0.5 1 calc R U P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0216(3) 0.0349(3) 0.0221(3) 0.000 0.00610(17) 0.000 Cl1 0.0311(5) 0.0500(6) 0.0329(5) 0.000 0.0158(4) 0.000 O1 0.0459(11) 0.0367(11) 0.0368(11) 0.0024(8) 0.0165(9) 0.0019(9) N1 0.0275(15) 0.053(2) 0.0239(15) 0.000 0.0038(12) 0.000 C1 0.047(3) 0.100(4) 0.028(2) 0.000 0.0052(18) 0.000 N2 0.0198(14) 0.054(2) 0.0285(15) 0.000 0.0018(12) 0.000 C2 0.0285(18) 0.048(2) 0.0288(18) 0.000 -0.0023(14) 0.000 Cl2 0.0288(5) 0.0762(8) 0.0375(5) 0.000 0.0092(4) 0.000 N3 0.0239(15) 0.069(2) 0.0358(17) 0.000 0.0092(13) 0.000 C3 0.034(2) 0.073(3) 0.033(2) 0.000 -0.0110(16) 0.000 N4 0.0315(16) 0.061(2) 0.0256(15) 0.000 0.0093(13) 0.000 C4 0.0254(18) 0.054(2) 0.039(2) 0.000 -0.0026(15) 0.000 N5 0.0220(14) 0.0323(15) 0.0215(14) 0.000 0.0019(11) 0.000 C5 0.0203(19) 0.100(4) 0.055(3) 0.000 -0.0035(18) 0.000 C6 0.0197(16) 0.040(2) 0.0326(18) 0.000 0.0039(14) 0.000 N6 0.0249(14) 0.0374(16) 0.0199(13) 0.000 0.0023(11) 0.000 N7 0.0231(14) 0.0425(18) 0.0272(15) 0.000 0.0023(11) 0.000 C7 0.032(2) 0.074(3) 0.035(2) 0.000 0.0170(17) 0.000 C8 0.0234(16) 0.0356(19) 0.0252(17) 0.000 0.0027(13) 0.000 C9 0.061(3) 0.145(7) 0.036(3) 0.000 0.030(2) 0.000 C10 0.061(3) 0.067(3) 0.023(2) 0.000 0.0020(19) 0.000 O11 0.0358(16) 0.129(3) 0.0425(17) 0.000 0.0225(14) 0.000 C11 0.050(2) 0.039(2) 0.0194(17) 0.000 -0.0015(15) 0.000 C13 0.0309(19) 0.048(2) 0.034(2) 0.000 -0.0018(15) 0.000 C12 0.036(2) 0.048(2) 0.037(2) 0.000 -0.0109(16) 0.000 C14 0.025(2) 0.094(4) 0.053(3) 0.000 0.0019(18) 0.000 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 '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 O1 Co1 O1 177.62(11) . 4_565 O1 Co1 N5 91.18(6) . . O1 Co1 N5 91.18(6) 4_565 . O1 Co1 N7 90.47(6) . . O1 Co1 N7 90.47(6) 4_565 . N5 Co1 N7 73.37(10) . . O1 Co1 N1 90.21(6) . . O1 Co1 N1 90.21(6) 4_565 . N5 Co1 N1 73.01(10) . . N7 Co1 N1 146.38(11) . . O1 Co1 Cl1 88.82(6) . . O1 Co1 Cl1 88.83(6) 4_565 . N5 Co1 Cl1 178.30(8) . . N7 Co1 Cl1 104.93(8) . . N1 Co1 Cl1 108.69(8) . . Co1 O1 H4A 114(3) . . Co1 O1 H4B 112(3) . . H4A O1 H4B 107(4) . . C2 N1 N2 105.5(3) . . C2 N1 Co1 141.3(3) . . N2 N1 Co1 113.2(2) . . C2 C1 H1A 109.5 . . C2 C1 H1B 109.5 . . H1A C1 H1B 109.5 . . C2 C1 H1C 109.5 . . H1A C1 H1C 109.5 . . H1B C1 H1C 109.5 . . C4 N2 N1 110.8(3) . . C4 N2 C6 131.8(3) . . N1 N2 C6 117.4(3) . . N1 C2 C3 110.6(3) . . N1 C2 C1 120.6(3) . . C3 C2 C1 128.8(4) . . C6 N3 C7 111.9(3) . . C4 C3 C2 107.2(3) . . C4 C3 H3 126.4 . . C2 C3 H3 126.4 . . C8 N4 C7 112.8(3) . . C3 C4 N2 105.9(3) . . C3 C4 C5 129.3(4) . . N2 C4 C5 124.7(4) . . C8 N5 C6 115.3(3) . . C8 N5 Co1 122.0(2) . . C6 N5 Co1 122.6(2) . . C4 C5 H5B 112(3) . . C4 C5 H5A 112(2) . . H5B C5 H5A 108(2) . . N3 C6 N5 126.3(3) . . N3 C6 N2 119.9(3) . . N5 C6 N2 113.8(3) . . C11 N6 N7 111.2(3) . . C11 N6 C8 131.7(3) . . N7 N6 C8 117.0(3) . . C13 N7 N6 105.0(3) . . C13 N7 Co1 141.8(3) . . N6 N7 Co1 113.13(19) . . O11 C7 N4 119.2(4) . . O11 C7 N3 113.0(4) . . N4 C7 N3 127.8(3) . . N5 C8 N4 125.9(3) . . N5 C8 N6 114.4(3) . . N4 C8 N6 119.7(3) . . O11 C9 H9A 108(4) . . O11 C9 H9B 111(3) . . H9A C9 H9B 110(4) . . C11 C10 H10A 111(3) . . C11 C10 H10B 109(2) . . H10A C10 H10B 110(2) . . C7 O11 C9 117.6(4) . . C12 C11 N6 105.6(3) . . C12 C11 C10 129.3(4) . . N6 C11 C10 125.0(4) . . N7 C13 C12 110.8(3) . . N7 C13 C14 120.9(3) . . C12 C13 C14 128.3(4) . . C11 C12 C13 107.3(3) . . C11 C12 H12 126.3 . . C13 C12 H12 126.3 . . C13 C14 H14A 109.5 . . C13 C14 H14B 109.5 . . H14A C14 H14B 109.5 . . C13 C14 H14C 109.5 . . H14A C14 H14C 109.5 . . H14B C14 H14C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 O1 2.068(2) . Co1 O1 2.068(2) 4_565 Co1 N5 2.095(3) . Co1 N7 2.218(3) . Co1 N1 2.238(3) . Co1 Cl1 2.3879(9) . O1 H4A 0.90(4) . O1 H4B 0.87(4) . N1 C2 1.324(5) . N1 N2 1.394(4) . C1 C2 1.495(6) . C1 H1A 0.9600 . C1 H1B 0.9600 . C1 H1C 0.9600 . N2 C4 1.385(5) . N2 C6 1.401(5) . C2 C3 1.419(5) . N3 C6 1.321(5) . N3 C7 1.350(5) . C3 C4 1.363(6) . C3 H3 0.9300 . N4 C8 1.325(5) . N4 C7 1.335(5) . C4 C5 1.504(6) . N5 C8 1.317(4) . N5 C6 1.334(4) . C5 H5B 1.02(5) . C5 H5A 1.06(3) . N6 C11 1.388(5) . N6 N7 1.394(4) . N6 C8 1.399(4) . N7 C13 1.318(5) . C7 O11 1.333(5) . C9 O11 1.466(7) . C9 H9A 0.92(3) . C9 H9B 0.93(3) . C10 C11 1.492(6) . C10 H10A 0.89(3) . C10 H10B 0.90(3) . C11 C12 1.357(6) . C13 C12 1.422(6) . C13 C14 1.506(6) . C12 H12 0.9300 . C14 H14A 0.9600 . C14 H14B 0.9600 . C14 H14C 0.9600 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C2 N1 N2 C4 0.000(1) . . . . Co1 N1 N2 C4 180.000(1) . . . . C2 N1 N2 C6 180.000(1) . . . . Co1 N1 N2 C6 0.000(1) . . . . N2 N1 C2 C3 0.000(1) . . . . Co1 N1 C2 C3 180.000(1) . . . . N2 N1 C2 C1 180.000(1) . . . . Co1 N1 C2 C1 0.000(1) . . . . N1 C2 C3 C4 0.000(1) . . . . C1 C2 C3 C4 180.000(1) . . . . C2 C3 C4 N2 0.000(1) . . . . C2 C3 C4 C5 180.000(1) . . . . N1 N2 C4 C3 0.000(1) . . . . C6 N2 C4 C3 180.000(1) . . . . N1 N2 C4 C5 180.000(1) . . . . C6 N2 C4 C5 0.000(1) . . . . C7 N3 C6 N5 0.000(1) . . . . C7 N3 C6 N2 180.000(1) . . . . C8 N5 C6 N3 0.000(1) . . . . Co1 N5 C6 N3 180.000(1) . . . . C8 N5 C6 N2 180.000(1) . . . . Co1 N5 C6 N2 0.000(1) . . . . C4 N2 C6 N3 0.000(1) . . . . N1 N2 C6 N3 180.000(1) . . . . C4 N2 C6 N5 180.000(1) . . . . N1 N2 C6 N5 0.000(1) . . . . C11 N6 N7 C13 0.000(1) . . . . C8 N6 N7 C13 180.000(1) . . . . C11 N6 N7 Co1 180.000(1) . . . . C8 N6 N7 Co1 0.000(1) . . . . C8 N4 C7 O11 180.000(1) . . . . C8 N4 C7 N3 0.000(2) . . . . C6 N3 C7 O11 180.000(1) . . . . C6 N3 C7 N4 0.000(1) . . . . C6 N5 C8 N4 0.000(1) . . . . Co1 N5 C8 N4 180.000(1) . . . . C6 N5 C8 N6 180.000(1) . . . . Co1 N5 C8 N6 0.000(1) . . . . C7 N4 C8 N5 0.000(1) . . . . C7 N4 C8 N6 180.000(1) . . . . C11 N6 C8 N5 180.000(1) . . . . N7 N6 C8 N5 0.000(1) . . . . C11 N6 C8 N4 0.000(2) . . . . N7 N6 C8 N4 180.000(1) . . . . N4 C7 O11 C9 0.000(2) . . . . N3 C7 O11 C9 180.000(2) . . . . N7 N6 C11 C12 0.000(1) . . . . C8 N6 C11 C12 180.000(1) . . . . N7 N6 C11 C10 180.000(2) . . . . C8 N6 C11 C10 0.000(2) . . . . N6 N7 C13 C12 0.000(1) . . . . Co1 N7 C13 C12 180.000(1) . . . . N6 N7 C13 C14 180.000(1) . . . . Co1 N7 C13 C14 0.000(2) . . . . N6 C11 C12 C13 0.000(1) . . . . C10 C11 C12 C13 180.000(2) . . . . N7 C13 C12 C11 0.000(1) . . . . C14 C13 C12 C11 180.000(1) . . . .