#------------------------------------------------------------------------------ #$Date: 2020-08-18 05:04:26 +0300 (Tue, 18 Aug 2020) $ #$Revision: 255417 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705194.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_7705194 loop_ _publ_author_name 'Ghosh, Subrata' 'Selvamani, S.' 'Kamilya, Sujit' 'Mehta, Sakshi' 'Mondal, Abhishake' _publ_section_title ; Tuning of Spin Crossover Properties in a Series of Mononuclear Cobalt(II) Complexes Based on Macrocyclic Tetradentate Ligand and Pseudohalide Coligands ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02546A _journal_year 2020 _chemical_formula_sum 'C24 H32 Co N6 Se2' _chemical_formula_weight 621.40 _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' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2020-05-15 deposited with the CCDC. 2020-08-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.133(14) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.725(4) _cell_length_b 14.041(4) _cell_length_c 15.673(4) _cell_measurement_reflns_used 3235 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 30.681 _cell_measurement_theta_min 1.947 _cell_volume 2580.3(13) _computing_cell_refinement 'Bruker APEX2' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'CrystalMaker 10.4.2' _computing_publication_material 'Encifer (Allen et al, 2004)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 1.000 _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 0.1979 _diffrn_reflns_av_unetI/netI 0.1187 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 83866 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.681 _diffrn_reflns_theta_min 1.947 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 3.510 _exptl_absorpt_correction_T_max 0.821 _exptl_absorpt_correction_T_min 0.763 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour Red _exptl_crystal_density_diffrn 1.600 _exptl_crystal_description Block _exptl_crystal_F_000 1252 _exptl_crystal_size_max 0.550 _exptl_crystal_size_mid 0.420 _exptl_crystal_size_min 0.290 _refine_diff_density_max 0.644 _refine_diff_density_min -0.758 _refine_diff_density_rms 0.097 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.982 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 298 _refine_ls_number_reflns 7940 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.982 _refine_ls_R_factor_all 0.1814 _refine_ls_R_factor_gt 0.0559 _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^)+(0.0528P)^2^+1.1998P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1123 _refine_ls_wR_factor_ref 0.1559 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3235 _reflns_number_total 7940 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02546a2.cif _cod_data_source_block Complex2_296K _cod_original_cell_volume 2580.3(12) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7705194 _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 0.665 _shelx_estimated_absorpt_t_max 0.794 _shelx_res_file ; TITL SIR92 run in space group P 1 21/n 1 shelx.res created by SHELXL-2016/6 at 10:52:06 on 15-May-2020 CELL 0.71073 11.7254 14.0406 15.6733 90.000 90.133 90.000 ZERR 4.00 0.0035 0.0036 0.0042 0.000 0.014 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N CO SE UNIT 96 128 24 4 8 MERG 2 FMAP 2 PLAN 25 ACTA BOND $H CONF L.S. 10 TEMP 23.00 WGHT 0.052800 1.199800 FVAR 0.09012 CO1 4 1.065705 0.356936 0.249862 11.00000 0.04166 0.02916 = 0.03184 0.00002 0.00449 -0.00264 SE1 5 1.141627 0.154093 0.002308 11.00000 0.12246 0.10565 = 0.04617 -0.02019 -0.01571 0.07225 SE2 5 1.039641 0.122641 0.479779 11.00000 0.10537 0.05921 = 0.06306 0.01691 0.01311 -0.00340 N1 3 0.862548 0.355364 0.239082 11.00000 0.03820 0.03474 = 0.03224 -0.00052 0.00308 -0.00061 N2 3 1.036583 0.460934 0.162585 11.00000 0.04152 0.02810 = 0.03716 -0.00167 0.00247 0.00298 N4 3 1.016677 0.458637 0.333290 11.00000 0.03704 0.03201 = 0.02960 0.00047 0.00123 -0.00044 N3 3 1.230829 0.447727 0.259173 11.00000 0.03796 0.03183 = 0.03756 -0.00026 0.00209 -0.00092 C3 1 0.832493 0.439392 0.185371 11.00000 0.03725 0.05007 = 0.04888 -0.00197 -0.00358 0.00963 AFIX 23 H3A 2 0.791909 0.484940 0.220564 11.00000 -1.20000 H3B 2 0.780655 0.418654 0.140770 11.00000 -1.20000 AFIX 0 C11 1 1.086455 0.530623 0.352822 11.00000 0.03813 0.02712 = 0.03390 0.00111 -0.00469 0.00470 C8 1 1.128801 0.509914 0.135353 11.00000 0.04895 0.03370 = 0.03482 0.00760 0.00248 -0.00686 C17 1 0.801198 0.265939 0.208176 11.00000 0.03841 0.04375 = 0.04826 -0.00590 0.00504 -0.00988 C1 1 1.124966 0.222451 0.096252 11.00000 0.03773 0.04679 = 0.04322 0.00855 -0.00023 0.01027 C4 1 0.931387 0.489214 0.144513 11.00000 0.04136 0.03690 = 0.03634 -0.00385 -0.00156 0.00635 N6 3 1.079847 0.260540 0.344016 11.00000 0.05784 0.03986 = 0.04751 -0.00114 0.00060 -0.00775 C13 1 0.941432 0.599731 0.439790 11.00000 0.07280 0.03379 = 0.03935 -0.01218 -0.00556 0.01560 AFIX 43 H13 2 0.916613 0.646655 0.477285 11.00000 -1.20000 AFIX 0 C16 1 0.836376 0.377217 0.329122 11.00000 0.03714 0.04355 = 0.03983 -0.00574 0.00807 -0.00227 AFIX 23 H16B 2 0.849562 0.320940 0.363660 11.00000 -1.20000 H16A 2 0.756489 0.394229 0.334098 11.00000 -1.20000 AFIX 0 C10 1 1.200277 0.533938 0.309569 11.00000 0.04585 0.02898 = 0.04514 -0.00031 -0.00293 -0.00700 AFIX 23 H10A 2 1.201570 0.588651 0.271796 11.00000 -1.20000 H10B 2 1.258555 0.543816 0.352694 11.00000 -1.20000 AFIX 0 C24 1 1.443088 0.467927 0.282189 11.00000 0.03752 0.06174 = 0.08307 0.00109 -0.00035 -0.00869 AFIX 33 H24B 2 1.509747 0.436450 0.303977 11.00000 -1.50000 H24C 2 1.453846 0.482433 0.222895 11.00000 -1.50000 H24A 2 1.430667 0.525849 0.313359 11.00000 -1.50000 AFIX 0 N5 3 1.111429 0.266225 0.156756 11.00000 0.04940 0.04256 = 0.04364 -0.00141 0.00157 -0.00184 C21 1 1.339385 0.402588 0.292299 11.00000 0.03320 0.04201 = 0.05793 -0.00115 -0.00106 -0.00021 C15 1 0.908710 0.457762 0.362219 11.00000 0.04242 0.04065 = 0.03082 0.00481 0.00285 0.00334 C23 1 1.360661 0.309057 0.245735 11.00000 0.04168 0.05211 = 0.08741 -0.00205 -0.00583 0.01048 AFIX 33 H23C 2 1.429574 0.280524 0.266840 11.00000 -1.50000 H23A 2 1.297776 0.266630 0.255314 11.00000 -1.50000 H23B 2 1.368041 0.321071 0.185703 11.00000 -1.50000 AFIX 0 C19 1 0.849868 0.179338 0.254484 11.00000 0.05707 0.03709 = 0.07217 -0.00344 0.00011 -0.01347 AFIX 33 H19C 2 0.930537 0.175728 0.244666 11.00000 -1.50000 H19A 2 0.835803 0.185200 0.314570 11.00000 -1.50000 H19B 2 0.813881 0.122609 0.233344 11.00000 -1.50000 AFIX 0 C12 1 1.050711 0.602528 0.407168 11.00000 0.05314 0.03478 = 0.03969 -0.00684 -0.00763 0.00519 AFIX 43 H12 2 1.099763 0.652090 0.421499 11.00000 -1.20000 AFIX 0 C14 1 0.869641 0.526664 0.416161 11.00000 0.05040 0.04745 = 0.03840 -0.00353 0.00566 0.00931 AFIX 43 H14 2 0.795365 0.524307 0.436736 11.00000 -1.20000 AFIX 0 C9 1 1.240243 0.475054 0.168084 11.00000 0.04779 0.04057 = 0.04940 0.01213 0.00705 -0.01238 AFIX 23 H9B 2 1.264556 0.420433 0.134882 11.00000 -1.20000 H9A 2 1.297227 0.524645 0.161913 11.00000 -1.20000 AFIX 0 C18 1 0.673106 0.271221 0.224042 11.00000 0.03683 0.08168 = 0.06793 -0.01696 0.01175 -0.01774 AFIX 33 H18A 2 0.642115 0.325619 0.195017 11.00000 -1.50000 H18C 2 0.637317 0.214390 0.202937 11.00000 -1.50000 H18B 2 0.659239 0.276981 0.284163 11.00000 -1.50000 AFIX 0 C7 1 1.116285 0.587844 0.083607 11.00000 0.05800 0.04236 = 0.05898 0.01649 0.00296 -0.01049 AFIX 43 H7 2 1.179759 0.620514 0.063483 11.00000 -1.20000 AFIX 0 C6 1 1.007997 0.616793 0.062018 11.00000 0.09104 0.04206 = 0.06528 0.02325 -0.00319 -0.00070 AFIX 43 H6 2 0.997742 0.669552 0.026956 11.00000 -1.20000 AFIX 0 C5 1 0.914421 0.567685 0.092293 11.00000 0.06469 0.04291 = 0.05538 0.01197 -0.01049 0.01814 AFIX 43 H5 2 0.841000 0.586987 0.077851 11.00000 -1.20000 AFIX 0 C20 1 0.824450 0.253424 0.112337 11.00000 0.04755 0.07385 = 0.04920 -0.02153 0.00278 -0.00565 AFIX 33 H20B 2 0.905221 0.250163 0.102895 11.00000 -1.50000 H20A 2 0.789286 0.195690 0.092663 11.00000 -1.50000 H20C 2 0.793362 0.306606 0.081606 11.00000 -1.50000 AFIX 0 C22 1 1.322341 0.379945 0.387563 11.00000 0.05082 0.06562 = 0.05704 0.01224 -0.01370 -0.00667 AFIX 33 H22C 2 1.390321 0.351162 0.410050 11.00000 -1.50000 H22A 2 1.306641 0.437767 0.418042 11.00000 -1.50000 H22B 2 1.259436 0.336792 0.393980 11.00000 -1.50000 AFIX 0 C2 1 1.065791 0.207377 0.397690 11.00000 0.05056 0.03621 = 0.05300 -0.00518 -0.00197 -0.00087 HKLF 4 REM SIR92 run in space group P 1 21/n 1 REM R1 = 0.0559 for 3235 Fo > 4sig(Fo) and 0.1814 for all 7940 data REM 298 parameters refined using 0 restraints END WGHT 0.0496 1.4653 REM Highest difference peak 0.644, deepest hole -0.758, 1-sigma level 0.097 Q1 1 1.0863 0.1391 0.0281 11.00000 0.05 0.64 Q2 1 0.9480 0.1193 0.4666 11.00000 0.05 0.54 Q3 1 0.9343 0.3003 0.0972 11.00000 0.05 0.41 Q4 1 1.1955 0.1834 0.0276 11.00000 0.05 0.41 Q5 1 1.0754 0.2588 0.2104 11.00000 0.05 0.41 Q6 1 1.1642 0.4182 0.2641 11.00000 0.05 0.39 Q7 1 1.0575 0.4396 0.2058 11.00000 0.05 0.39 Q8 1 0.8213 0.1455 0.0807 11.00000 0.05 0.39 Q9 1 1.1535 0.1393 -0.0207 11.00000 0.05 0.38 Q10 1 1.0494 0.4226 0.3062 11.00000 0.05 0.38 Q11 1 0.9465 0.1554 0.4372 11.00000 0.05 0.37 Q12 1 1.2421 0.1432 -0.0501 11.00000 0.05 0.36 Q13 1 0.9245 0.3641 0.2493 11.00000 0.05 0.35 Q14 1 1.1206 0.2234 0.2847 11.00000 0.05 0.34 Q15 1 1.1558 0.2525 0.1922 11.00000 0.05 0.33 Q16 1 0.8196 0.3832 0.1147 11.00000 0.05 0.32 Q17 1 1.1746 0.3845 0.1854 11.00000 0.05 0.31 Q18 1 0.8262 0.1595 0.1598 11.00000 0.05 0.31 Q19 1 1.5822 0.5001 0.2198 11.00000 0.05 0.31 Q20 1 1.0607 0.3776 0.1688 11.00000 0.05 0.31 Q21 1 1.0780 0.5966 0.1596 11.00000 0.05 0.31 Q22 1 1.0635 0.2990 0.1849 11.00000 0.05 0.31 Q23 1 0.9047 0.6597 -0.0156 11.00000 0.05 0.31 Q24 1 1.2122 0.6549 0.1687 11.00000 0.05 0.31 Q25 1 1.3524 0.3767 0.4613 11.00000 0.05 0.30 ; _shelx_res_checksum 39513 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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 1.06571(5) 0.35694(4) 0.24986(4) 0.03421(17) Uani 1 1 d . . . . . Se1 Se 1.14163(7) 0.15409(5) 0.00231(4) 0.0915(3) Uani 1 1 d . . . . . Se2 Se 1.03964(7) 0.12264(4) 0.47978(4) 0.0759(2) Uani 1 1 d . . . . . N1 N 0.8625(3) 0.3554(2) 0.2391(2) 0.0351(8) Uani 1 1 d . . . . . N2 N 1.0366(3) 0.4609(2) 0.1626(2) 0.0356(9) Uani 1 1 d . . . . . N4 N 1.0167(3) 0.4586(2) 0.3333(2) 0.0329(8) Uani 1 1 d . . . . . N3 N 1.2308(3) 0.4477(2) 0.2592(2) 0.0358(8) Uani 1 1 d . . . . . C3 C 0.8325(4) 0.4394(3) 0.1854(3) 0.0454(12) Uani 1 1 d . . . . . H3A H 0.791909 0.484940 0.220564 0.054 Uiso 1 1 calc R U . . . H3B H 0.780655 0.418654 0.140770 0.054 Uiso 1 1 calc R U . . . C11 C 1.0865(4) 0.5306(3) 0.3528(3) 0.0331(10) Uani 1 1 d . . . . . C8 C 1.1288(4) 0.5099(3) 0.1354(3) 0.0392(11) Uani 1 1 d . . . . . C17 C 0.8012(4) 0.2659(3) 0.2082(3) 0.0435(12) Uani 1 1 d . . . . . C1 C 1.1250(4) 0.2225(3) 0.0963(3) 0.0426(11) Uani 1 1 d . . . . . C4 C 0.9314(4) 0.4892(3) 0.1445(3) 0.0382(11) Uani 1 1 d . . . . . N6 N 1.0798(4) 0.2605(3) 0.3440(3) 0.0484(10) Uani 1 1 d . . . . . C13 C 0.9414(5) 0.5997(3) 0.4398(3) 0.0487(13) Uani 1 1 d . . . . . H13 H 0.916613 0.646655 0.477285 0.058 Uiso 1 1 calc R U . . . C16 C 0.8364(4) 0.3772(3) 0.3291(3) 0.0402(11) Uani 1 1 d . . . . . H16B H 0.849562 0.320940 0.363660 0.048 Uiso 1 1 calc R U . . . H16A H 0.756489 0.394229 0.334098 0.048 Uiso 1 1 calc R U . . . C10 C 1.2003(4) 0.5339(3) 0.3096(3) 0.0400(11) Uani 1 1 d . . . . . H10A H 1.201570 0.588651 0.271796 0.048 Uiso 1 1 calc R U . . . H10B H 1.258555 0.543816 0.352694 0.048 Uiso 1 1 calc R U . . . C24 C 1.4431(4) 0.4679(4) 0.2822(4) 0.0608(15) Uani 1 1 d . . . . . H24B H 1.509747 0.436450 0.303977 0.091 Uiso 1 1 calc R U . . . H24C H 1.453846 0.482433 0.222895 0.091 Uiso 1 1 calc R U . . . H24A H 1.430667 0.525849 0.313359 0.091 Uiso 1 1 calc R U . . . N5 N 1.1114(3) 0.2662(3) 0.1568(3) 0.0452(10) Uani 1 1 d . . . . . C21 C 1.3394(4) 0.4026(3) 0.2923(3) 0.0444(12) Uani 1 1 d . . . . . C15 C 0.9087(4) 0.4578(3) 0.3622(3) 0.0380(11) Uani 1 1 d . . . . . C23 C 1.3607(4) 0.3091(4) 0.2457(4) 0.0604(15) Uani 1 1 d . . . . . H23C H 1.429574 0.280524 0.266840 0.091 Uiso 1 1 calc R U . . . H23A H 1.297776 0.266630 0.255314 0.091 Uiso 1 1 calc R U . . . H23B H 1.368041 0.321071 0.185703 0.091 Uiso 1 1 calc R U . . . C19 C 0.8499(5) 0.1793(3) 0.2545(3) 0.0554(14) Uani 1 1 d . . . . . H19C H 0.930537 0.175728 0.244666 0.083 Uiso 1 1 calc R U . . . H19A H 0.835803 0.185200 0.314570 0.083 Uiso 1 1 calc R U . . . H19B H 0.813881 0.122609 0.233344 0.083 Uiso 1 1 calc R U . . . C12 C 1.0507(4) 0.6025(3) 0.4072(3) 0.0425(12) Uani 1 1 d . . . . . H12 H 1.099763 0.652090 0.421499 0.051 Uiso 1 1 calc R U . . . C14 C 0.8696(4) 0.5267(3) 0.4162(3) 0.0454(12) Uani 1 1 d . . . . . H14 H 0.795365 0.524307 0.436736 0.054 Uiso 1 1 calc R U . . . C9 C 1.2402(4) 0.4751(3) 0.1681(3) 0.0459(12) Uani 1 1 d . . . . . H9B H 1.264556 0.420433 0.134882 0.055 Uiso 1 1 calc R U . . . H9A H 1.297227 0.524645 0.161913 0.055 Uiso 1 1 calc R U . . . C18 C 0.6731(4) 0.2712(4) 0.2240(3) 0.0621(16) Uani 1 1 d . . . . . H18A H 0.642115 0.325619 0.195017 0.093 Uiso 1 1 calc R U . . . H18C H 0.637317 0.214390 0.202937 0.093 Uiso 1 1 calc R U . . . H18B H 0.659239 0.276981 0.284163 0.093 Uiso 1 1 calc R U . . . C7 C 1.1163(5) 0.5878(3) 0.0836(3) 0.0531(13) Uani 1 1 d . . . . . H7 H 1.179759 0.620514 0.063483 0.064 Uiso 1 1 calc R U . . . C6 C 1.0080(6) 0.6168(4) 0.0620(4) 0.0661(17) Uani 1 1 d . . . . . H6 H 0.997742 0.669552 0.026956 0.079 Uiso 1 1 calc R U . . . C5 C 0.9144(5) 0.5677(3) 0.0923(3) 0.0543(14) Uani 1 1 d . . . . . H5 H 0.841000 0.586987 0.077851 0.065 Uiso 1 1 calc R U . . . C20 C 0.8244(4) 0.2534(4) 0.1123(3) 0.0569(14) Uani 1 1 d . . . . . H20B H 0.905221 0.250163 0.102895 0.085 Uiso 1 1 calc R U . . . H20A H 0.789286 0.195690 0.092663 0.085 Uiso 1 1 calc R U . . . H20C H 0.793362 0.306606 0.081606 0.085 Uiso 1 1 calc R U . . . C22 C 1.3223(4) 0.3799(4) 0.3876(3) 0.0578(14) Uani 1 1 d . . . . . H22C H 1.390321 0.351162 0.410050 0.087 Uiso 1 1 calc R U . . . H22A H 1.306641 0.437767 0.418042 0.087 Uiso 1 1 calc R U . . . H22B H 1.259436 0.336792 0.393980 0.087 Uiso 1 1 calc R U . . . C2 C 1.0658(4) 0.2074(3) 0.3977(3) 0.0466(12) 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 0.0417(4) 0.0292(3) 0.0318(3) 0.0000(2) 0.0045(3) -0.0026(3) Se1 0.1225(6) 0.1056(6) 0.0462(4) -0.0202(3) -0.0157(4) 0.0723(5) Se2 0.1054(6) 0.0592(4) 0.0631(4) 0.0169(3) 0.0131(4) -0.0034(3) N1 0.038(2) 0.0347(19) 0.0322(19) -0.0005(16) 0.0031(16) -0.0006(17) N2 0.042(2) 0.0281(18) 0.037(2) -0.0017(16) 0.0025(18) 0.0030(17) N4 0.037(2) 0.0320(19) 0.0296(19) 0.0005(15) 0.0012(16) -0.0004(16) N3 0.038(2) 0.0318(19) 0.038(2) -0.0003(16) 0.0021(17) -0.0009(16) C3 0.037(3) 0.050(3) 0.049(3) -0.002(2) -0.004(2) 0.010(2) C11 0.038(3) 0.027(2) 0.034(2) 0.0011(18) -0.005(2) 0.0047(19) C8 0.049(3) 0.034(2) 0.035(3) 0.0076(19) 0.002(2) -0.007(2) C17 0.038(3) 0.044(3) 0.048(3) -0.006(2) 0.005(2) -0.010(2) C1 0.038(3) 0.047(3) 0.043(3) 0.009(2) 0.000(2) 0.010(2) C4 0.041(3) 0.037(2) 0.036(2) -0.0039(19) -0.002(2) 0.006(2) N6 0.058(3) 0.040(2) 0.048(2) -0.001(2) 0.001(2) -0.008(2) C13 0.073(4) 0.034(3) 0.039(3) -0.012(2) -0.006(3) 0.016(3) C16 0.037(3) 0.044(3) 0.040(3) -0.006(2) 0.008(2) -0.002(2) C10 0.046(3) 0.029(2) 0.045(3) 0.000(2) -0.003(2) -0.007(2) C24 0.038(3) 0.062(3) 0.083(4) 0.001(3) 0.000(3) -0.009(3) N5 0.049(3) 0.043(2) 0.044(2) -0.0014(19) 0.002(2) -0.0018(19) C21 0.033(3) 0.042(3) 0.058(3) -0.001(2) -0.001(2) 0.000(2) C15 0.042(3) 0.041(3) 0.031(2) 0.0048(19) 0.003(2) 0.003(2) C23 0.042(3) 0.052(3) 0.087(4) -0.002(3) -0.006(3) 0.010(3) C19 0.057(3) 0.037(3) 0.072(4) -0.003(3) 0.000(3) -0.013(2) C12 0.053(3) 0.035(2) 0.040(3) -0.007(2) -0.008(2) 0.005(2) C14 0.050(3) 0.047(3) 0.038(3) -0.004(2) 0.006(2) 0.009(2) C9 0.048(3) 0.041(3) 0.049(3) 0.012(2) 0.007(2) -0.012(2) C18 0.037(3) 0.082(4) 0.068(4) -0.017(3) 0.012(3) -0.018(3) C7 0.058(4) 0.042(3) 0.059(3) 0.016(2) 0.003(3) -0.010(3) C6 0.091(5) 0.042(3) 0.065(4) 0.023(3) -0.003(3) -0.001(3) C5 0.065(4) 0.043(3) 0.055(3) 0.012(2) -0.010(3) 0.018(3) C20 0.048(3) 0.074(4) 0.049(3) -0.022(3) 0.003(3) -0.006(3) C22 0.051(3) 0.066(3) 0.057(3) 0.012(3) -0.014(3) -0.007(3) C2 0.051(3) 0.036(3) 0.053(3) -0.005(2) -0.002(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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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 N6 Co1 N5 94.86(16) . . ? N6 Co1 N4 91.37(15) . . ? N5 Co1 N4 173.76(14) . . ? N6 Co1 N2 173.43(16) . . ? N5 Co1 N2 90.65(15) . . ? N4 Co1 N2 83.11(13) . . ? N6 Co1 N3 104.85(15) . . ? N5 Co1 N3 99.77(14) . . ? N4 Co1 N3 79.04(13) . . ? N2 Co1 N3 77.66(14) . . ? N6 Co1 N1 97.26(15) . . ? N5 Co1 N1 102.15(14) . . ? N4 Co1 N1 76.53(13) . . ? N2 Co1 N1 78.03(14) . . ? N3 Co1 N1 147.24(12) . . ? C16 N1 C3 109.0(3) . . ? C16 N1 C17 112.1(3) . . ? C3 N1 C17 111.2(3) . . ? C16 N1 Co1 98.0(3) . . ? C3 N1 Co1 105.5(3) . . ? C17 N1 Co1 120.0(3) . . ? C4 N2 C8 121.7(4) . . ? C4 N2 Co1 121.0(3) . . ? C8 N2 Co1 116.5(3) . . ? C11 N4 C15 120.4(4) . . ? C11 N4 Co1 120.5(3) . . ? C15 N4 Co1 118.7(3) . . ? C9 N3 C10 108.6(3) . . ? C9 N3 C21 112.0(3) . . ? C10 N3 C21 111.2(3) . . ? C9 N3 Co1 98.4(3) . . ? C10 N3 Co1 106.1(2) . . ? C21 N3 Co1 119.5(2) . . ? N1 C3 C4 115.4(4) . . ? N1 C3 H3A 108.4 . . ? C4 C3 H3A 108.4 . . ? N1 C3 H3B 108.4 . . ? C4 C3 H3B 108.4 . . ? H3A C3 H3B 107.5 . . ? N4 C11 C12 120.4(4) . . ? N4 C11 C10 117.7(4) . . ? C12 C11 C10 121.7(4) . . ? N2 C8 C7 120.6(5) . . ? N2 C8 C9 115.3(4) . . ? C7 C8 C9 124.1(4) . . ? C18 C17 C19 109.2(4) . . ? C18 C17 N1 111.8(4) . . ? C19 C17 N1 109.2(4) . . ? C18 C17 C20 110.0(4) . . ? C19 C17 C20 107.9(4) . . ? N1 C17 C20 108.6(4) . . ? N5 C1 Se1 178.3(5) . . ? N2 C4 C5 119.8(4) . . ? N2 C4 C3 119.3(4) . . ? C5 C4 C3 120.9(4) . . ? C2 N6 Co1 166.9(4) . . ? C14 C13 C12 119.2(4) . . ? C14 C13 H13 120.4 . . ? C12 C13 H13 120.4 . . ? N1 C16 C15 111.5(3) . . ? N1 C16 H16B 109.3 . . ? C15 C16 H16B 109.3 . . ? N1 C16 H16A 109.3 . . ? C15 C16 H16A 109.3 . . ? H16B C16 H16A 108.0 . . ? N3 C10 C11 115.5(3) . . ? N3 C10 H10A 108.4 . . ? C11 C10 H10A 108.4 . . ? N3 C10 H10B 108.4 . . ? C11 C10 H10B 108.4 . . ? H10A C10 H10B 107.5 . . ? C21 C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C21 C24 H24A 109.5 . . ? H24B C24 H24A 109.5 . . ? H24C C24 H24A 109.5 . . ? C1 N5 Co1 169.1(4) . . ? N3 C21 C23 109.6(4) . . ? N3 C21 C24 112.4(4) . . ? C23 C21 C24 109.6(4) . . ? N3 C21 C22 108.0(4) . . ? C23 C21 C22 108.0(4) . . ? C24 C21 C22 109.2(4) . . ? N4 C15 C14 121.3(4) . . ? N4 C15 C16 114.9(4) . . ? C14 C15 C16 123.8(4) . . ? C21 C23 H23C 109.5 . . ? C21 C23 H23A 109.5 . . ? H23C C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23C C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C17 C19 H19C 109.5 . . ? C17 C19 H19A 109.5 . . ? H19C C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19C C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C13 C12 C11 119.3(4) . . ? C13 C12 H12 120.4 . . ? C11 C12 H12 120.4 . . ? C15 C14 C13 119.3(5) . . ? C15 C14 H14 120.4 . . ? C13 C14 H14 120.4 . . ? N3 C9 C8 110.5(4) . . ? N3 C9 H9B 109.5 . . ? C8 C9 H9B 109.5 . . ? N3 C9 H9A 109.5 . . ? C8 C9 H9A 109.5 . . ? H9B C9 H9A 108.1 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? H18C C18 H18B 109.5 . . ? C8 C7 C6 118.7(5) . . ? C8 C7 H7 120.7 . . ? C6 C7 H7 120.7 . . ? C7 C6 C5 120.1(5) . . ? C7 C6 H6 119.9 . . ? C5 C6 H6 119.9 . . ? C6 C5 C4 119.1(5) . . ? C6 C5 H5 120.4 . . ? C4 C5 H5 120.4 . . ? C17 C20 H20B 109.5 . . ? C17 C20 H20A 109.5 . . ? H20B C20 H20A 109.5 . . ? C17 C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? C21 C22 H22C 109.5 . . ? C21 C22 H22A 109.5 . . ? H22C C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22C C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? N6 C2 Se2 178.0(5) . . ? 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 N6 2.009(4) . ? Co1 N5 2.011(4) . ? Co1 N4 2.021(3) . ? Co1 N2 2.029(3) . ? Co1 N3 2.322(4) . ? Co1 N1 2.388(4) . ? Se1 C1 1.769(5) . ? Se2 C2 1.780(5) . ? N1 C16 1.477(5) . ? N1 C3 1.491(5) . ? N1 C17 1.525(5) . ? N2 C4 1.326(6) . ? N2 C8 1.351(5) . ? N4 C11 1.335(5) . ? N4 C15 1.346(5) . ? N3 C9 1.483(5) . ? N3 C10 1.490(5) . ? N3 C21 1.513(6) . ? C3 C4 1.499(6) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C11 C12 1.386(6) . ? C11 C10 1.499(6) . ? C8 C7 1.370(6) . ? C8 C9 1.486(6) . ? C17 C18 1.525(7) . ? C17 C19 1.526(6) . ? C17 C20 1.537(6) . ? C1 N5 1.141(6) . ? C4 C5 1.387(6) . ? N6 C2 1.137(6) . ? C13 C14 1.377(7) . ? C13 C12 1.381(7) . ? C13 H13 0.9300 . ? C16 C15 1.505(6) . ? C16 H16B 0.9700 . ? C16 H16A 0.9700 . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C24 C21 1.532(6) . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C24 H24A 0.9600 . ? C21 C23 1.523(7) . ? C21 C22 1.540(7) . ? C15 C14 1.365(6) . ? C23 H23C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C19 H19C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C12 H12 0.9300 . ? C14 H14 0.9300 . ? C9 H9B 0.9700 . ? C9 H9A 0.9700 . ? C18 H18A 0.9600 . ? C18 H18C 0.9600 . ? C18 H18B 0.9600 . ? C7 C6 1.375(7) . ? C7 H7 0.9300 . ? C6 C5 1.381(7) . ? C6 H6 0.9300 . ? C5 H5 0.9300 . ? C20 H20B 0.9600 . ? C20 H20A 0.9600 . ? C20 H20C 0.9600 . ? C22 H22C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 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 _geom_torsion_publ_flag C16 N1 C3 C4 113.0(4) . . . . ? C17 N1 C3 C4 -123.0(4) . . . . ? Co1 N1 C3 C4 8.6(4) . . . . ? C15 N4 C11 C12 3.8(6) . . . . ? Co1 N4 C11 C12 177.1(3) . . . . ? C15 N4 C11 C10 -172.2(4) . . . . ? Co1 N4 C11 C10 1.2(5) . . . . ? C4 N2 C8 C7 -3.9(7) . . . . ? Co1 N2 C8 C7 -173.0(4) . . . . ? C4 N2 C8 C9 174.0(4) . . . . ? Co1 N2 C8 C9 4.9(5) . . . . ? C16 N1 C17 C18 53.4(5) . . . . ? C3 N1 C17 C18 -68.8(5) . . . . ? Co1 N1 C17 C18 167.5(3) . . . . ? C16 N1 C17 C19 -67.5(5) . . . . ? C3 N1 C17 C19 170.2(4) . . . . ? Co1 N1 C17 C19 46.5(4) . . . . ? C16 N1 C17 C20 175.0(4) . . . . ? C3 N1 C17 C20 52.8(5) . . . . ? Co1 N1 C17 C20 -70.9(4) . . . . ? C8 N2 C4 C5 3.8(6) . . . . ? Co1 N2 C4 C5 172.5(3) . . . . ? C8 N2 C4 C3 -172.4(4) . . . . ? Co1 N2 C4 C3 -3.7(5) . . . . ? N1 C3 C4 N2 -4.6(6) . . . . ? N1 C3 C4 C5 179.3(4) . . . . ? C3 N1 C16 C15 -63.9(5) . . . . ? C17 N1 C16 C15 172.6(4) . . . . ? Co1 N1 C16 C15 45.6(4) . . . . ? C9 N3 C10 C11 116.0(4) . . . . ? C21 N3 C10 C11 -120.4(4) . . . . ? Co1 N3 C10 C11 11.1(4) . . . . ? N4 C11 C10 N3 -9.2(6) . . . . ? C12 C11 C10 N3 174.9(4) . . . . ? C9 N3 C21 C23 -64.5(5) . . . . ? C10 N3 C21 C23 173.8(4) . . . . ? Co1 N3 C21 C23 49.6(5) . . . . ? C9 N3 C21 C24 57.7(5) . . . . ? C10 N3 C21 C24 -64.0(5) . . . . ? Co1 N3 C21 C24 171.8(3) . . . . ? C9 N3 C21 C22 178.2(4) . . . . ? C10 N3 C21 C22 56.5(4) . . . . ? Co1 N3 C21 C22 -67.7(4) . . . . ? C11 N4 C15 C14 -4.1(6) . . . . ? Co1 N4 C15 C14 -177.5(3) . . . . ? C11 N4 C15 C16 174.8(4) . . . . ? Co1 N4 C15 C16 1.3(5) . . . . ? N1 C16 C15 N4 -37.2(5) . . . . ? N1 C16 C15 C14 141.6(4) . . . . ? C14 C13 C12 C11 -1.4(7) . . . . ? N4 C11 C12 C13 -1.1(6) . . . . ? C10 C11 C12 C13 174.7(4) . . . . ? N4 C15 C14 C13 1.6(7) . . . . ? C16 C15 C14 C13 -177.2(4) . . . . ? C12 C13 C14 C15 1.1(7) . . . . ? C10 N3 C9 C8 -62.6(4) . . . . ? C21 N3 C9 C8 174.2(3) . . . . ? Co1 N3 C9 C8 47.6(4) . . . . ? N2 C8 C9 N3 -40.2(5) . . . . ? C7 C8 C9 N3 137.6(5) . . . . ? N2 C8 C7 C6 1.9(7) . . . . ? C9 C8 C7 C6 -175.8(5) . . . . ? C8 C7 C6 C5 0.0(8) . . . . ? C7 C6 C5 C4 0.0(8) . . . . ? N2 C4 C5 C6 -1.9(7) . . . . ? C3 C4 C5 C6 174.2(5) . . . . ?