#------------------------------------------------------------------------------ #$Date: 2021-10-14 02:13:13 +0300 (Thu, 14 Oct 2021) $ #$Revision: 269926 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708551.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_7708551 loop_ _publ_author_name 'Jim\'enez, Juan-Ram\'on' 'Xu, Buqin' 'El Said, Hasnaa' 'Li, Yanling' 'von Bardeleben, Jurgen' 'Chamoreau, Lise-Marie' 'Lescouezec, Rodrigue' 'Shova, Sergiu' 'Visinescu, Diana' 'Alexandru, Maria-Gabriela' 'Cano, Joan' 'Julve, Miguel' _publ_section_title ; Field-induced Single Ion Magnet behaviour in discrete and one-dimensional complexes containing the bis(1-methylimidazol-2-yl)ketone]-containing cobalt(II) building units ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT02441H _journal_year 2021 _chemical_formula_moiety 'C20 H20 Co N10 O2 S2' _chemical_formula_sum 'C20 H20 Co N10 O2 S2' _chemical_formula_weight 555.51 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-06-15 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-09-02 deposited with the CCDC. 2021-10-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.377(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.5868(3) _cell_length_b 14.4413(7) _cell_length_c 22.1581(8) _cell_measurement_reflns_used 2230 _cell_measurement_temperature 200 _cell_measurement_theta_max 62 _cell_measurement_theta_min 4 _cell_volume 2395.27(17) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'DIAMOND (Brandenburg)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _diffrn_ambient_temperature 200 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker QUAZAR' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0355 _diffrn_reflns_av_unetI/netI 0.0239 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 9312 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 66.565 _diffrn_reflns_theta_max 66.565 _diffrn_reflns_theta_min 4.044 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _exptl_absorpt_coefficient_mu 7.596 _exptl_absorpt_correction_T_max 0.8 _exptl_absorpt_correction_T_min 0.5 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.540 _exptl_crystal_description plate _exptl_crystal_F_000 1140 _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.244 _refine_diff_density_min -0.175 _refine_diff_density_rms 0.045 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 161 _refine_ls_number_reflns 2110 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.0288 _refine_ls_R_factor_gt 0.0277 _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^)+(0.0496P)^2^+0.7922P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0756 _refine_ls_wR_factor_ref 0.0764 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2042 _reflns_number_total 2110 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02441h2.cif _cod_data_source_block cobik2ncs2_0ma _cod_database_code 7708551 _shelx_shelxl_version_number 2017/1 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C6(H6), C7(H7) 2.b Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C9(H9A,H9B,H9C) ; _shelx_res_file ; TITL cobik2ncs2_0ma_a.res in C2/c cobik2ncs2_0ma.res created by SHELXL-2017/1 at 16:26:28 on 15-Jun-2021 REM Old TITL cobik2ncs2_0ma in C2/c REM SHELXT solution in C2/c REM R1 0.112, Rweak 0.013, Alpha 0.028, Orientation as input REM Formula found by SHELXT: C20 N10 O2 S2 Co CELL 1.54178 7.5868 14.4413 22.1581 90 99.377 90 ZERR 4 0.0003 0.0007 0.0008 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Co N O S UNIT 80 80 4 40 8 8 L.S. 10 PLAN 20 TEMP -73 BOND $H LIST 6 fmap 2 acta REM REM REM WGHT 0.049600 0.792200 FVAR 0.24814 CO1 3 0.500000 0.737058 0.750000 10.50000 0.03177 0.02409 = 0.02534 0.00000 0.00798 0.00000 S1 6 0.298782 0.947571 0.893527 11.00000 0.04554 0.04059 = 0.03865 -0.01257 0.01151 -0.00355 O1 5 0.422406 0.629164 0.544093 11.00000 0.05875 0.04973 = 0.02507 0.00159 0.00792 0.01357 N1 4 0.611335 0.629337 0.702731 11.00000 0.03277 0.03053 = 0.02804 -0.00018 0.00495 0.00648 N2 4 0.285706 0.733622 0.674958 11.00000 0.03430 0.03055 = 0.03071 -0.00017 0.00524 0.00596 N3 4 0.370972 0.836176 0.797633 11.00000 0.04419 0.03215 = 0.04187 -0.00586 0.01352 -0.00064 N4 4 0.682912 0.536493 0.631168 11.00000 0.03194 0.03903 = 0.03632 -0.00740 0.00661 0.00822 N5 4 0.117817 0.706203 0.585565 11.00000 0.03944 0.03297 = 0.03684 0.00293 -0.00271 0.00916 C1 1 0.747768 0.572963 0.727836 11.00000 0.04034 0.04425 = 0.03368 -0.00262 -0.00103 0.01447 AFIX 43 H1 2 0.803995 0.574124 0.769402 11.00000 -1.20000 AFIX 0 C2 1 0.791002 0.514955 0.684416 11.00000 0.03654 0.04690 = 0.04371 -0.00620 0.00011 0.01646 AFIX 43 H2 2 0.880053 0.468098 0.690138 11.00000 -1.20000 AFIX 0 C3 1 0.572981 0.605787 0.644108 11.00000 0.03022 0.02811 = 0.02875 -0.00040 0.00906 0.00230 C4 1 0.426705 0.642913 0.598774 11.00000 0.03853 0.02796 = 0.02708 0.00277 0.00686 0.00200 C5 1 0.281346 0.693718 0.620641 11.00000 0.03589 0.02507 = 0.02868 0.00449 0.00197 0.00414 C6 1 0.017791 0.755090 0.619464 11.00000 0.03789 0.04895 = 0.05673 -0.00575 -0.00179 0.01759 AFIX 43 H6 2 -0.103019 0.773543 0.607439 11.00000 -1.20000 AFIX 0 C7 1 0.122333 0.772845 0.673872 11.00000 0.04115 0.04675 = 0.04425 -0.00571 0.00693 0.01485 AFIX 43 H7 2 0.086834 0.807448 0.706326 11.00000 -1.20000 AFIX 0 C8 1 0.679965 0.485287 0.574018 11.00000 0.04231 0.05432 = 0.04256 -0.01637 0.00788 0.01415 AFIX 137 H8A 2 0.774543 0.438365 0.579558 11.00000 -1.50000 H8B 2 0.699673 0.528229 0.541524 11.00000 -1.50000 H8C 2 0.563705 0.454977 0.562700 11.00000 -1.50000 AFIX 0 C9 1 0.048665 0.667701 0.524938 11.00000 0.05220 0.04480 = 0.03892 0.00043 -0.01211 0.00756 AFIX 137 H9A 2 0.111776 0.695892 0.494342 11.00000 -1.50000 H9B 2 -0.079361 0.680986 0.514543 11.00000 -1.50000 H9C 2 0.067465 0.600547 0.525497 11.00000 -1.50000 AFIX 0 C10 1 0.339264 0.881873 0.837327 11.00000 0.02926 0.02697 = 0.03566 0.00044 0.00643 -0.00431 HKLF 4 REM cobik2ncs2_0ma_a.res in C2/c REM R1 = 0.0277 for 2042 Fo > 4sig(Fo) and 0.0288 for all 2110 data REM 161 parameters refined using 0 restraints END WGHT 0.0497 0.7861 REM Highest difference peak 0.244, deepest hole -0.175, 1-sigma level 0.045 Q1 1 0.3487 0.8964 0.9106 11.00000 0.05 0.24 Q2 1 0.7776 0.5467 0.6493 11.00000 0.05 0.23 Q3 1 0.6560 0.5810 0.6290 11.00000 0.05 0.19 Q4 1 0.6061 0.6355 0.6766 11.00000 0.05 0.19 Q5 1 0.3116 0.9133 0.8596 11.00000 0.05 0.19 Q6 1 0.7991 0.4797 0.5667 11.00000 0.05 0.18 Q7 1 0.3456 0.6732 0.6103 11.00000 0.05 0.18 Q8 1 0.3669 0.9987 0.8835 11.00000 0.05 0.18 Q9 1 0.4048 0.9852 0.8925 11.00000 0.05 0.17 Q10 1 0.0379 0.7378 0.6582 11.00000 0.05 0.17 Q11 1 0.2008 0.7153 0.5881 11.00000 0.05 0.17 Q12 1 0.1756 0.6898 0.6033 11.00000 0.05 0.16 Q13 1 0.2800 0.7015 0.6523 11.00000 0.05 0.16 Q14 1 0.6805 0.6161 0.7145 11.00000 0.05 0.16 Q15 1 0.4061 0.8215 0.8225 11.00000 0.05 0.16 Q16 1 0.3968 0.8804 0.8220 11.00000 0.05 0.16 Q17 1 0.6758 0.5098 0.6042 11.00000 0.05 0.15 Q18 1 0.3717 0.7336 0.7093 11.00000 0.05 0.14 Q19 1 -0.0268 0.7765 0.6084 11.00000 0.05 0.14 Q20 1 0.4973 0.6182 0.6218 11.00000 0.05 0.14 ; _shelx_res_checksum 78899 _shelx_hkl_file ; -1 -1 0 198.68 6.00 1 1 0 204.88 6.00 2 2 0 3506.05 100.39 -3 -3 0 34.40 1.70 3 3 0 30.80 1.70 -4 -4 0 750.82 22.00 4 4 0 736.43 22.00 -5 -5 0 363.06 11.50 -5 -5 0 357.36 11.00 5 5 0 362.16 11.00 -6 -6 0 44.30 2.60 -6 -6 0 40.30 3.00 6 6 0 43.70 2.70 -7 -7 0 31.60 2.20 7 7 0 30.90 2.30 7 9 0 9.80 1.40 -7 -9 0 9.40 1.20 6 8 0 13.90 1.60 -6 -8 0 18.70 2.10 -6 -8 0 16.50 1.80 5 7 0 52.69 2.70 5 7 0 50.39 2.20 4 6 0 344.37 11.00 3 5 0 31.20 1.80 -3 -5 0 34.70 1.90 2 4 0 211.58 6.60 -2 -4 0 213.18 6.50 1 3 0 76.59 2.40 1 3 0 79.89 2.50 -1 -3 0 75.59 2.50 0 2 0 507.65 15.10 0 2 0 527.65 15.00 0 -2 0 549.95 15.00 -1 1 0 187.98 5.80 -1 1 0 200.88 5.70 -1 1 0 192.48 5.70 1 -1 0 191.78 5.70 -2 0 0 260.67 7.80 2 0 0 269.07 7.80 -3 -1 0 146.59 4.80 3 1 0 152.48 4.80 -4 -2 0 19.70 1.60 -5 -3 0 21.80 1.60 -5 -3 0 21.80 1.90 -6 -4 0 283.47 9.60 -6 -4 0 280.37 8.60 -6 -4 0 294.17 9.00 -7 -5 0 18.00 2.30 -7 -5 0 18.80 1.70 -8 -6 0 18.90 2.50 -8 -6 0 23.50 1.80 6 10 0 45.20 2.60 5 9 0 50.79 2.80 5 9 0 50.39 2.30 4 8 0 3.90 1.00 4 8 0 4.70 1.00 4 8 0 6.00 0.90 3 7 0 115.99 4.40 2 6 0 50.49 2.20 1 5 0 81.09 2.70 1 5 0 83.29 2.80 -1 -5 0 85.39 2.70 0 4 0 501.65 17.80 0 4 0 454.35 13.60 0 4 0 486.25 13.60 0 4 0 474.55 13.80 -1 3 0 79.39 2.70 -2 2 0 3339.47 97.49 -2 2 0 3455.25 96.79 2 -2 0 3418.56 96.09 -3 1 0 141.89 4.50 -4 0 0 36.10 1.90 -5 -1 0 160.68 5.70 -6 -2 0 10.50 1.30 -6 -2 0 11.50 1.10 -6 -2 0 12.00 1.90 -7 -3 0 100.69 4.60 -7 -3 0 98.39 3.60 -7 -3 0 101.69 5.80 -7 -3 0 101.29 3.90 -8 -4 0 18.50 1.90 -8 -4 0 17.00 1.50 -8 -4 0 16.20 2.50 6 12 0 4.10 1.00 5 11 0 15.50 1.20 5 11 0 14.70 1.50 4 10 0 88.19 3.90 4 10 0 88.09 3.30 4 10 0 92.69 3.60 3 9 0 4.50 1.00 3 9 0 2.60 0.70 3 9 0 2.30 0.60 2 8 0 737.63 21.60 1 7 0 13.90 1.00 1 7 0 12.80 1.00 0 6 0 227.38 7.10 0 6 0 237.98 12.90 0 6 0 227.08 6.80 -1 5 0 84.49 2.40 -1 5 0 79.59 2.40 -2 4 0 210.38 6.00 -2 4 0 206.08 6.00 -2 4 0 209.18 6.50 -3 3 0 32.40 1.40 -3 3 0 32.40 1.70 -4 2 0 16.80 1.30 -5 1 0 158.68 5.50 -6 0 0 28.10 1.80 -6 0 0 31.80 3.30 -6 0 0 28.10 2.60 -7 -1 0 2.30 1.60 -7 -1 0 2.30 0.90 -7 -1 0 -0.80 2.10 -7 -1 0 0.90 1.00 -8 -2 0 177.38 5.70 -8 -2 0 182.78 6.00 -8 -2 0 185.18 6.70 -8 -2 0 191.98 7.60 5 13 0 39.30 2.20 5 13 0 41.80 2.00 4 12 0 93.09 3.40 4 12 0 90.39 3.40 4 12 0 89.19 4.00 3 11 0 88.89 3.30 3 11 0 82.29 3.70 3 11 0 89.59 3.20 2 10 0 16.70 1.10 2 10 0 15.10 1.50 2 10 0 16.60 1.20 1 9 0 591.84 17.30 0 8 0 270.47 19.30 0 8 0 259.37 7.70 0 8 0 251.07 8.10 -1 7 0 13.50 1.30 -1 7 0 13.20 0.60 -1 7 0 10.80 3.40 -2 6 0 50.89 2.40 -3 5 0 33.30 1.30 -3 5 0 34.60 2.00 -4 4 0 696.23 20.10 -5 3 0 24.70 2.10 -5 3 0 17.90 2.10 -5 3 0 21.20 1.50 -6 2 0 8.90 1.70 -6 2 0 9.20 0.90 -6 2 0 10.00 1.00 -6 2 0 11.50 2.30 -7 1 0 0.50 0.80 -7 1 0 1.00 0.80 -7 1 0 2.50 2.10 -7 1 0 2.50 1.60 -8 0 0 4.30 1.70 -8 0 0 2.70 0.80 -8 0 0 1.80 0.90 -8 0 0 4.30 2.20 4 14 0 12.20 1.20 4 14 0 13.60 1.70 3 13 0 10.00 1.60 3 13 0 11.90 1.20 3 13 0 15.80 1.20 2 12 0 101.69 3.50 2 12 0 97.19 3.80 2 12 0 97.79 4.20 1 11 0 277.97 8.90 1 11 0 276.47 8.20 0 10 0 415.46 12.20 0 10 0 393.26 16.80 0 10 0 425.36 12.50 -1 9 0 605.74 17.60 -1 9 0 561.64 28.50 -2 8 0 736.73 21.80 -2 8 0 728.43 32.20 -3 7 0 108.79 4.30 -6 4 0 269.47 8.20 -6 4 0 283.17 9.40 -6 4 0 270.07 10.00 -7 3 0 100.19 3.50 -7 3 0 99.79 4.70 -7 3 0 98.09 5.30 -8 2 0 189.58 5.90 -8 2 0 179.98 7.50 -8 2 0 194.68 7.10 3 15 0 8.00 1.00 3 15 0 9.60 1.50 3 15 0 9.70 1.50 2 14 0 9.50 1.50 2 14 0 9.70 1.00 2 14 0 9.20 1.20 1 13 0 56.89 2.80 1 13 0 51.29 3.10 1 13 0 52.59 2.20 0 12 0 44.80 2.70 0 12 0 45.50 2.50 0 12 0 44.60 2.60 -1 11 0 269.37 8.20 -1 11 0 263.57 8.30 -1 11 0 261.77 8.50 -1 11 0 258.67 9.40 -1 11 0 258.97 8.80 -1 11 0 255.67 9.30 -2 10 0 16.30 2.00 -2 10 0 10.50 1.50 -2 10 0 16.20 1.80 -2 10 0 12.60 1.30 -2 10 0 14.80 1.30 -2 10 0 15.80 1.30 -3 9 0 2.50 0.80 -3 9 0 3.30 1.30 -3 9 0 3.10 1.10 -3 9 0 3.70 0.90 -3 9 0 3.10 1.20 -3 9 0 -1.30 2.90 -4 8 0 6.70 1.50 -4 8 0 5.10 1.70 -4 8 0 2.90 1.00 -5 7 0 53.19 3.80 -5 7 0 53.19 3.40 -6 6 0 42.30 3.80 -6 6 0 43.70 3.40 -7 5 0 18.50 2.60 -7 5 0 19.80 1.30 -7 5 0 17.10 2.20 -8 4 0 16.40 1.10 -8 4 0 18.30 2.20 -8 4 0 13.90 2.30 2 16 0 1.70 1.20 2 16 0 2.90 0.70 2 16 0 1.20 1.00 1 15 0 23.90 2.00 1 15 0 21.30 1.90 1 15 0 23.60 1.30 0 14 0 23.30 2.00 0 14 0 20.00 1.90 0 14 0 19.00 1.80 -1 13 0 49.70 3.00 -1 13 0 50.89 2.90 -1 13 0 51.09 2.70 -2 12 0 93.39 4.10 -2 12 0 97.89 3.80 -2 12 0 93.49 4.80 -2 12 0 96.89 3.80 -2 12 0 97.29 5.40 -2 12 0 85.39 23.40 -3 11 0 82.29 3.60 -3 11 0 83.19 4.50 -3 11 0 80.19 3.30 -3 11 0 77.39 4.00 -3 11 0 81.39 3.80 -3 11 0 60.99 13.80 -4 10 0 80.59 12.10 -4 10 0 79.79 4.60 -4 10 0 87.79 4.30 -4 10 0 87.19 3.80 -5 9 0 44.50 2.70 -5 9 0 52.79 3.90 -5 9 0 41.70 9.00 -5 9 0 52.29 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23 59.89 2.90 -2 2 23 -0.10 0.70 -2 2 23 -0.40 1.10 -3 1 23 5.30 0.80 -3 1 23 5.60 1.20 -4 0 23 -0.10 1.00 -5 -1 23 30.90 1.90 1 7 23 9.00 1.00 1 7 23 9.10 1.20 0 6 23 25.30 1.80 0 6 23 26.70 1.80 0 6 23 24.60 1.50 -1 5 23 5.20 0.90 -1 5 23 6.30 1.20 -2 4 23 10.70 1.10 -2 4 23 11.60 1.30 -3 3 23 24.50 1.90 -3 3 23 22.30 1.60 -4 2 23 17.30 1.20 -4 2 23 15.10 1.30 -5 1 23 27.20 1.50 -5 1 23 29.00 1.60 0 8 23 16.10 1.40 -1 7 23 17.00 1.50 -1 7 23 14.20 1.10 -2 6 23 72.99 2.70 -3 5 23 206.28 6.30 -4 4 23 88.49 3.10 -5 3 23 47.00 1.90 -2 8 23 5.30 0.80 -3 7 23 5.40 0.80 -4 6 23 1.70 0.70 -1 5 -24 1.40 0.80 0 6 -24 4.40 0.90 1 7 -24 9.30 0.90 -2 2 -24 3.30 0.90 -1 3 -24 2.40 1.00 0 4 -24 15.70 1.40 1 5 -24 14.70 1.40 2 6 -24 85.49 3.20 -2 0 -24 112.19 3.90 1 -1 24 0.20 0.90 1 -1 24 0.50 0.90 -1 1 -24 -1.70 1.00 0 -2 24 191.58 6.30 0 2 -24 186.28 6.20 -1 -3 24 1.80 1.00 1 3 -24 1.40 1.10 -2 -4 24 93.39 3.60 2 4 -24 91.19 3.60 -3 -5 24 6.20 1.20 3 5 -24 4.50 1.10 2 2 24 4.20 1.00 1 1 24 0.10 1.50 1 1 24 0.50 1.50 -1 -1 -24 -0.70 0.90 0 0 24 17.20 1.60 0 0 24 21.10 1.70 0 0 -24 18.90 1.60 -1 -1 24 33.50 2.40 1 1 -24 24.90 2.00 -2 -2 24 2.20 1.10 2 2 -24 4.00 1.00 -3 -3 24 27.10 2.30 3 3 -24 32.10 2.00 -4 -4 24 81.19 3.10 1 3 24 1.30 1.10 1 3 24 1.10 1.10 0 2 24 192.68 6.30 0 2 24 187.18 6.30 -1 1 24 28.70 2.40 -2 0 24 18.30 1.70 -3 -1 24 53.89 2.80 -4 -2 24 27.60 2.00 1 5 24 1.60 0.90 1 5 24 -0.60 0.80 0 4 24 15.00 1.40 0 4 24 12.70 1.30 -1 3 24 0.90 1.20 -2 2 24 3.10 1.20 -3 1 24 60.29 2.80 -4 0 24 5.70 1.10 0 6 24 5.60 0.90 -1 5 24 12.50 1.20 -1 5 24 12.00 1.00 -2 4 24 90.39 3.30 -2 4 24 88.19 3.10 -3 3 24 27.30 1.60 -3 3 24 29.40 1.80 -4 2 24 24.60 1.60 -4 2 24 25.40 1.50 -1 7 24 11.00 0.90 -2 6 24 81.99 2.80 -3 5 24 5.00 0.80 -4 4 24 85.49 2.90 0 4 -25 1.70 0.90 1 5 -25 28.50 1.80 -1 1 -25 30.90 1.80 0 -2 25 9.50 1.20 0 2 -25 12.00 1.30 -1 -3 25 2.30 1.00 1 3 -25 2.50 1.10 -2 -4 25 25.40 1.80 2 4 -25 23.70 1.90 1 1 25 27.20 1.80 1 1 25 25.60 1.80 -1 -1 -25 31.40 2.40 0 0 25 -0.20 1.10 0 0 -25 0.30 0.90 -1 -1 25 35.30 2.50 1 1 -25 36.70 2.20 -2 -2 25 0.30 1.10 2 2 -25 -1.10 0.90 -3 -3 25 33.30 2.00 3 3 -25 28.40 1.90 0 2 25 10.20 1.20 -1 1 25 34.30 2.40 -2 0 25 -1.90 1.00 -3 -1 25 13.60 1.30 -4 -2 25 1.50 0.90 0 4 25 2.30 0.90 -1 3 25 4.80 1.10 -2 2 25 0.40 1.00 -3 1 25 12.30 1.30 -4 0 25 -1.10 0.70 -1 5 25 26.90 1.50 -2 4 25 22.60 1.40 -2 4 25 19.00 2.10 -3 3 25 30.00 2.40 -3 3 25 30.10 1.50 -1 -1 26 0.50 0.90 -2 -2 26 4.40 1.00 -1 1 26 0.80 0.90 -2 0 26 35.70 2.00 -2 2 26 4.50 0.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 68659 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.500000 0.73706(2) 0.750000 0.02670(13) Uani 1 2 d S T P . . S1 S 0.29878(6) 0.94757(3) 0.89353(2) 0.04107(15) Uani 1 1 d . . . . . O1 O 0.42241(19) 0.62916(10) 0.54409(6) 0.0444(3) Uani 1 1 d . . . . . N1 N 0.61134(19) 0.62934(10) 0.70273(6) 0.0304(3) Uani 1 1 d . . . . . N2 N 0.2857(2) 0.73362(10) 0.67496(7) 0.0319(3) Uani 1 1 d . . . . . N3 N 0.3710(2) 0.83618(11) 0.79763(7) 0.0387(4) Uani 1 1 d . . . . . N4 N 0.68291(19) 0.53649(11) 0.63117(7) 0.0356(3) Uani 1 1 d . . . . . N5 N 0.1178(2) 0.70620(11) 0.58557(7) 0.0374(4) Uani 1 1 d . . . . . C1 C 0.7478(3) 0.57296(14) 0.72784(9) 0.0402(4) Uani 1 1 d . . . . . H1 H 0.803995 0.574124 0.769402 0.048 Uiso 1 1 calc R . . . . C2 C 0.7910(3) 0.51496(15) 0.68442(9) 0.0431(5) Uani 1 1 d . . . . . H2 H 0.880053 0.468098 0.690138 0.052 Uiso 1 1 calc R . . . . C3 C 0.5730(2) 0.60579(11) 0.64411(8) 0.0285(3) Uani 1 1 d . . . . . C4 C 0.4267(2) 0.64291(12) 0.59877(8) 0.0310(4) Uani 1 1 d . . . . . C5 C 0.2813(2) 0.69372(11) 0.62064(7) 0.0302(4) Uani 1 1 d . . . . . C6 C 0.0178(3) 0.75509(15) 0.61946(11) 0.0489(5) Uani 1 1 d . . . . . H6 H -0.103019 0.773543 0.607439 0.059 Uiso 1 1 calc R . . . . C7 C 0.1223(3) 0.77284(14) 0.67387(10) 0.0441(5) Uani 1 1 d . . . . . H7 H 0.086834 0.807448 0.706326 0.053 Uiso 1 1 calc R . . . . C8 C 0.6800(3) 0.48529(16) 0.57402(9) 0.0463(5) Uani 1 1 d . . . . . H8A H 0.774543 0.438365 0.579558 0.069 Uiso 1 1 calc GR . . . . H8B H 0.699673 0.528229 0.541524 0.069 Uiso 1 1 calc GR . . . . H8C H 0.563705 0.454977 0.562700 0.069 Uiso 1 1 calc GR . . . . C9 C 0.0487(3) 0.66770(15) 0.52494(9) 0.0475(5) Uani 1 1 d . . . . . H9A H 0.111776 0.695892 0.494342 0.071 Uiso 1 1 calc GR . . . . H9B H -0.079361 0.680986 0.514543 0.071 Uiso 1 1 calc GR . . . . H9C H 0.067465 0.600547 0.525497 0.071 Uiso 1 1 calc GR . . . . C10 C 0.3393(2) 0.88187(12) 0.83733(8) 0.0305(4) Uani 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 Co1 0.0318(2) 0.0241(2) 0.0253(2) 0.000 0.00798(15) 0.000 S1 0.0455(3) 0.0406(3) 0.0386(3) -0.01257(19) 0.01151(19) -0.0035(2) O1 0.0588(8) 0.0497(8) 0.0251(6) 0.0016(5) 0.0079(6) 0.0136(7) N1 0.0328(7) 0.0305(7) 0.0280(7) -0.0002(6) 0.0050(5) 0.0065(6) N2 0.0343(8) 0.0305(8) 0.0307(8) -0.0002(6) 0.0052(6) 0.0060(6) N3 0.0442(9) 0.0322(8) 0.0419(9) -0.0059(7) 0.0135(7) -0.0006(7) N4 0.0319(7) 0.0390(8) 0.0363(8) -0.0074(7) 0.0066(6) 0.0082(6) N5 0.0394(8) 0.0330(8) 0.0368(8) 0.0029(6) -0.0027(6) 0.0092(7) C1 0.0403(9) 0.0443(11) 0.0337(9) -0.0026(8) -0.0010(7) 0.0145(8) C2 0.0365(9) 0.0469(11) 0.0437(10) -0.0062(9) 0.0001(8) 0.0165(9) C3 0.0302(8) 0.0281(8) 0.0287(8) -0.0004(6) 0.0091(6) 0.0023(7) C4 0.0385(9) 0.0280(8) 0.0271(8) 0.0028(6) 0.0069(7) 0.0020(7) C5 0.0359(9) 0.0251(8) 0.0287(8) 0.0045(6) 0.0020(7) 0.0041(7) C6 0.0379(11) 0.0490(12) 0.0567(13) -0.0057(9) -0.0018(10) 0.0176(9) C7 0.0411(11) 0.0468(11) 0.0442(11) -0.0057(9) 0.0069(9) 0.0149(9) C8 0.0423(10) 0.0543(12) 0.0426(11) -0.0164(9) 0.0079(8) 0.0141(9) C9 0.0522(11) 0.0448(11) 0.0389(10) 0.0004(9) -0.0121(9) 0.0076(9) C10 0.0293(8) 0.0270(8) 0.0357(9) 0.0004(7) 0.0064(7) -0.0043(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 N1 Co1 N1 85.92(8) 2_656 . ? N1 Co1 N2 84.97(6) 2_656 2_656 ? N1 Co1 N2 93.07(6) 2_656 . ? N1 Co1 N2 84.97(6) . . ? N1 Co1 N2 93.07(6) . 2_656 ? N2 Co1 N2 177.33(8) . 2_656 ? N3 Co1 N1 175.04(6) . . ? N3 Co1 N1 89.77(6) . 2_656 ? N3 Co1 N1 175.04(6) 2_656 2_656 ? N3 Co1 N1 89.77(6) 2_656 . ? N3 Co1 N2 89.00(6) 2_656 . ? N3 Co1 N2 92.81(6) . . ? N3 Co1 N2 92.81(6) 2_656 2_656 ? N3 Co1 N2 89.00(6) . 2_656 ? N3 Co1 N3 94.63(9) 2_656 . ? C1 N1 Co1 124.93(12) . . ? C3 N1 Co1 128.89(11) . . ? C3 N1 C1 106.09(14) . . ? C5 N2 Co1 128.34(12) . . ? C5 N2 C7 106.04(15) . . ? C7 N2 Co1 125.62(13) . . ? C10 N3 Co1 159.79(15) . . ? C2 N4 C3 106.79(15) . . ? C2 N4 C8 123.90(16) . . ? C3 N4 C8 129.01(15) . . ? C5 N5 C9 128.82(16) . . ? C6 N5 C5 107.06(16) . . ? C6 N5 C9 123.84(17) . . ? N1 C1 H1 125.2 . . ? C2 C1 N1 109.58(16) . . ? C2 C1 H1 125.2 . . ? N4 C2 H2 126.5 . . ? C1 C2 N4 107.05(16) . . ? C1 C2 H2 126.5 . . ? N1 C3 N4 110.47(15) . . ? N1 C3 C4 126.51(15) . . ? N4 C3 C4 122.91(15) . . ? O1 C4 C3 120.84(16) . . ? O1 C4 C5 120.46(16) . . ? C5 C4 C3 118.65(14) . . ? N2 C5 N5 110.15(15) . . ? N2 C5 C4 127.22(15) . . ? N5 C5 C4 122.63(15) . . ? N5 C6 H6 126.5 . . ? N5 C6 C7 107.05(18) . . ? C7 C6 H6 126.5 . . ? N2 C7 H7 125.2 . . ? C6 C7 N2 109.67(18) . . ? C6 C7 H7 125.2 . . ? N4 C8 H8A 109.5 . . ? N4 C8 H8B 109.5 . . ? N4 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N5 C9 H9A 109.5 . . ? N5 C9 H9B 109.5 . . ? N5 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? N3 C10 S1 178.73(16) . . ? 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 Co1 N1 2.1257(14) 2_656 ? Co1 N1 2.1257(14) . ? Co1 N2 2.1283(15) 2_656 ? Co1 N2 2.1283(15) . ? Co1 N3 2.1113(16) 2_656 ? Co1 N3 2.1113(15) . ? S1 C10 1.6340(18) . ? O1 C4 1.223(2) . ? N1 C1 1.362(2) . ? N1 C3 1.328(2) . ? N2 C5 1.330(2) . ? N2 C7 1.359(3) . ? N3 C10 1.156(2) . ? N4 C2 1.359(2) . ? N4 C3 1.363(2) . ? N4 C8 1.463(2) . ? N5 C5 1.364(2) . ? N5 C6 1.351(3) . ? N5 C9 1.469(2) . ? C1 H1 0.9500 . ? C1 C2 1.356(3) . ? C2 H2 0.9500 . ? C3 C4 1.471(2) . ? C4 C5 1.471(2) . ? C6 H6 0.9500 . ? C6 C7 1.355(3) . ? C7 H7 0.9500 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ?