#------------------------------------------------------------------------------ #$Date: 2020-08-18 05:04:26 +0300 (Tue, 18 Aug 2020) $ #$Revision: 255417 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705193.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_7705193 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 90.018(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.6923(6) _cell_length_b 13.9860(7) _cell_length_c 15.6498(8) _cell_measurement_reflns_used 5158 _cell_measurement_temperature 240(2) _cell_measurement_theta_max 30.541 _cell_measurement_theta_min 1.953 _cell_volume 2559.2(2) _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 240(2) _diffrn_measured_fraction_theta_full 0.982 _diffrn_measured_fraction_theta_max 0.901 _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 0.0669 _diffrn_reflns_av_unetI/netI 0.1364 _diffrn_reflns_Laue_measured_fraction_full 0.982 _diffrn_reflns_Laue_measured_fraction_max 0.901 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 24640 _diffrn_reflns_point_group_measured_fraction_full 0.982 _diffrn_reflns_point_group_measured_fraction_max 0.901 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.541 _diffrn_reflns_theta_min 1.953 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 3.539 _exptl_absorpt_correction_T_max 0.810 _exptl_absorpt_correction_T_min 0.751 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour Red _exptl_crystal_density_diffrn 1.613 _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 0.633 _refine_diff_density_min -0.827 _refine_diff_density_rms 0.113 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 304 _refine_ls_number_reflns 7040 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.002 _refine_ls_R_factor_all 0.1676 _refine_ls_R_factor_gt 0.0568 _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^)+(0.0369P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0865 _refine_ls_wR_factor_ref 0.1126 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3272 _reflns_number_total 7040 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02546a2.cif _cod_data_source_block Complex2_240K _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7705193 _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 0.663 _shelx_estimated_absorpt_t_max 0.797 _shelx_res_file ; TITL Test_1_a.res in P2(1)/n shelx.res created by SHELXL-2016/6 at 10:19:58 on 15-May-2020 CELL 0.71073 11.6923 13.9860 15.6498 90.000 90.018 90.000 ZERR 4.00 0.0006 0.0007 0.0008 0.000 0.002 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 EQIV $1 -x+3/2, y+1/2, -z+3/2 HTAB C10 SE1_$1 HTAB C20 N5 HTAB C19 N6 EQIV $2 x-1/2, -y+1/2, z+1/2 HTAB C19 Se1_$2 HTAB C23 N5 HTAB C23 N6 HTAB C10 SE1_$1 HTAB C20 N5 HTAB C19 N6 HTAB C19 Se1_$2 HTAB C23 N5 HTAB C23 N6 FMAP 2 PLAN 20 ACTA BOND $H CONF L.S. 4 TEMP 23.00 WGHT 0.036900 FVAR 0.27544 SE1 5 0.643351 0.155935 0.502942 11.00000 0.09166 0.08228 = 0.03416 -0.01407 -0.01159 0.05725 SE2 5 0.538815 0.122687 0.978878 11.00000 0.07613 0.04698 = 0.04876 0.01119 0.00790 -0.00192 CO1 4 0.564159 0.358244 0.749906 11.00000 0.02961 0.02210 = 0.02295 -0.00041 0.00347 -0.00325 N5 3 0.609322 0.267930 0.658820 11.00000 0.03754 0.02895 = 0.03498 0.00473 -0.00102 -0.00270 N4 3 0.515931 0.458145 0.833001 11.00000 0.02820 0.01778 = 0.02137 0.00365 -0.00207 -0.00146 N3 3 0.731623 0.447354 0.759910 11.00000 0.02462 0.02132 = 0.02599 0.00022 0.00040 0.00012 N1 3 0.361473 0.354996 0.738262 11.00000 0.02622 0.02435 = 0.02660 -0.00202 0.00212 -0.00199 N2 3 0.537074 0.460314 0.663495 11.00000 0.03060 0.01659 = 0.02233 -0.00110 -0.00230 0.00198 N6 3 0.577838 0.262448 0.842245 11.00000 0.04226 0.03103 = 0.03651 -0.00538 0.00478 -0.00840 C1 1 0.624003 0.223738 0.597890 11.00000 0.02519 0.03588 = 0.03196 0.01329 0.00046 0.00758 C15 1 0.406830 0.456814 0.862013 11.00000 0.02922 0.02463 = 0.02462 0.00145 -0.00105 0.00165 C14 1 0.368624 0.526613 0.916580 11.00000 0.03018 0.03579 = 0.02951 -0.00271 0.00240 0.00707 AFIX 43 H14 2 0.293991 0.524961 0.937057 11.00000 -1.20000 AFIX 0 C13 1 0.441029 0.598811 0.940770 11.00000 0.04760 0.02982 = 0.02599 -0.00389 -0.00199 0.01400 AFIX 43 H13 2 0.416855 0.645324 0.979200 11.00000 -1.20000 AFIX 0 C12 1 0.549709 0.601626 0.907563 11.00000 0.04279 0.02310 = 0.02790 -0.00309 -0.00868 -0.00266 AFIX 43 H12 2 0.598898 0.651387 0.921831 11.00000 -1.20000 AFIX 0 C11 1 0.585604 0.530023 0.852769 11.00000 0.03249 0.01578 = 0.02171 0.00045 -0.00755 0.00509 C10 1 0.700577 0.534199 0.809234 11.00000 0.03423 0.01998 = 0.03533 -0.00027 -0.00208 -0.00267 AFIX 23 H10A 2 0.701277 0.588634 0.770831 11.00000 -1.20000 H10B 2 0.758828 0.545083 0.852295 11.00000 -1.20000 AFIX 0 C9 1 0.742097 0.474193 0.667927 11.00000 0.03193 0.03397 = 0.03044 0.00754 0.00304 -0.00995 AFIX 23 H9B 2 0.766228 0.419086 0.634899 11.00000 -1.20000 H9A 2 0.799312 0.523884 0.661431 11.00000 -1.20000 AFIX 0 C8 1 0.628926 0.509389 0.635631 11.00000 0.03333 0.02453 = 0.02195 0.00411 -0.00006 -0.00041 C7 1 0.617144 0.587128 0.583747 11.00000 0.05028 0.03101 = 0.03976 0.01166 -0.00028 -0.00721 AFIX 43 H7 2 0.681076 0.619955 0.564032 11.00000 -1.20000 AFIX 0 C6 1 0.508220 0.616165 0.561041 11.00000 0.06664 0.03104 = 0.04361 0.01775 -0.00013 0.00088 AFIX 43 H6 2 0.498424 0.668448 0.525057 11.00000 -1.20000 AFIX 0 C5 1 0.414905 0.568041 0.591471 11.00000 0.04761 0.03778 = 0.03322 0.00792 -0.00477 0.01533 AFIX 43 H5 2 0.341474 0.587818 0.576991 11.00000 -1.20000 AFIX 0 C4 1 0.430919 0.489583 0.644050 11.00000 0.03438 0.02286 = 0.02204 -0.00262 -0.00407 0.00256 C3 1 0.332199 0.439711 0.685385 11.00000 0.03119 0.03361 = 0.03423 0.00137 -0.00030 0.00670 AFIX 23 H3A 2 0.292248 0.485400 0.721203 11.00000 -1.20000 H3B 2 0.279559 0.419632 0.640955 11.00000 -1.20000 AFIX 0 C17 1 0.300688 0.264735 0.708081 11.00000 0.02209 0.03193 = 0.03305 -0.00336 0.00207 -0.00795 C20 1 0.322229 0.252361 0.611618 11.00000 0.03300 0.05311 = 0.03812 -0.01438 0.00299 -0.00448 AFIX 137 H20A 2 0.273205 0.294827 0.580284 11.00000 -1.50000 H20B 2 0.306257 0.187522 0.595404 11.00000 -1.50000 H20C 2 0.400649 0.267023 0.599047 11.00000 -1.50000 AFIX 0 C18 1 0.171855 0.270126 0.724294 11.00000 0.02726 0.06068 = 0.04520 -0.00893 0.00169 -0.00995 AFIX 137 H18B 2 0.157718 0.270178 0.784718 11.00000 -1.50000 H18C 2 0.135049 0.215823 0.698759 11.00000 -1.50000 H18A 2 0.141936 0.327760 0.699583 11.00000 -1.50000 AFIX 0 C19 1 0.349745 0.178227 0.753264 11.00000 0.04138 0.03004 = 0.05510 -0.00117 0.00138 -0.00831 AFIX 137 H19C 2 0.430744 0.175353 0.743582 11.00000 -1.50000 H19B 2 0.314421 0.121299 0.731391 11.00000 -1.50000 H19A 2 0.335172 0.183181 0.813467 11.00000 -1.50000 AFIX 0 C16 1 0.335227 0.376444 0.828694 11.00000 0.02668 0.03080 = 0.02595 -0.00348 0.00721 -0.00217 AFIX 23 H16B 2 0.348715 0.319789 0.862998 11.00000 -1.20000 H16A 2 0.255030 0.393212 0.833892 11.00000 -1.20000 AFIX 0 C21 1 0.840382 0.401641 0.794090 11.00000 0.02609 0.02644 = 0.03996 0.00314 -0.00532 0.00330 C23 1 0.861335 0.307641 0.747465 11.00000 0.03018 0.03873 = 0.06351 -0.00585 -0.00860 0.00710 AFIX 137 H23A 2 0.794575 0.267989 0.751856 11.00000 -1.50000 H23B 2 0.925401 0.275384 0.772795 11.00000 -1.50000 H23C 2 0.877232 0.320315 0.688362 11.00000 -1.50000 AFIX 0 C24 1 0.944980 0.466783 0.782864 11.00000 0.03087 0.04272 = 0.05862 -0.00077 -0.00302 -0.00997 AFIX 137 H24C 2 0.960362 0.475144 0.723076 11.00000 -1.50000 H24B 2 1.010131 0.438090 0.810009 11.00000 -1.50000 H24A 2 0.929855 0.527851 0.808487 11.00000 -1.50000 AFIX 0 C22 1 0.823541 0.379348 0.888924 11.00000 0.04088 0.05004 = 0.04378 0.01044 -0.00918 -0.00127 AFIX 137 H22A 2 0.818889 0.438034 0.920549 11.00000 -1.50000 H22C 2 0.887055 0.342331 0.909355 11.00000 -1.50000 H22B 2 0.754108 0.343686 0.896400 11.00000 -1.50000 AFIX 0 C2 1 0.564337 0.208574 0.896083 11.00000 0.03219 0.03057 = 0.03858 -0.01308 0.00048 0.00168 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM Test_1_a.res in P2(1)/n REM R1 = 0.0568 for 3272 Fo > 4sig(Fo) and 0.1676 for all 7040 data REM 304 parameters refined using 0 restraints END WGHT 0.0366 0.0000 REM Highest difference peak 0.633, deepest hole -0.827, 1-sigma level 0.113 Q1 1 0.5844 0.1381 0.5264 11.00000 0.05 0.63 Q2 1 0.4642 0.1361 0.9914 11.00000 0.05 0.56 Q3 1 0.5592 0.1408 0.9708 11.00000 0.05 0.43 Q4 1 0.5625 0.2750 0.8057 11.00000 0.05 0.43 Q5 1 0.6538 0.0854 0.9804 11.00000 0.05 0.43 Q6 1 0.8599 0.3592 0.7773 11.00000 0.05 0.42 Q7 1 0.5606 0.1817 0.4405 11.00000 0.05 0.42 Q8 1 0.6050 0.2283 0.5544 11.00000 0.05 0.41 Q9 1 0.8786 0.4380 0.7744 11.00000 0.05 0.41 Q10 1 0.5397 0.3203 0.7557 11.00000 0.05 0.41 Q11 1 0.5758 0.2987 0.6768 11.00000 0.05 0.41 Q12 1 0.4820 0.3208 0.6965 11.00000 0.05 0.40 Q13 1 0.6056 0.0963 1.0484 11.00000 0.05 0.40 Q14 1 0.7939 0.4215 0.7775 11.00000 0.05 0.40 Q15 1 0.7380 0.4800 0.7904 11.00000 0.05 0.40 Q16 1 0.5829 0.4381 0.7008 11.00000 0.05 0.38 Q17 1 0.5722 0.1916 0.9338 11.00000 0.05 0.38 Q18 1 0.3911 0.5602 0.7079 11.00000 0.05 0.38 Q19 1 0.5775 0.4444 0.5588 11.00000 0.05 0.38 Q20 1 0.3208 0.4579 0.6403 11.00000 0.05 0.38 ; _shelx_res_checksum 55309 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 Se1 Se 0.64335(5) 0.15593(4) 0.50294(3) 0.0694(2) Uani 1 1 d . . . . . Se2 Se 0.53881(4) 0.12269(4) 0.97888(3) 0.05729(18) Uani 1 1 d . . . . . Co1 Co 0.56416(4) 0.35824(4) 0.74991(3) 0.02488(15) Uani 1 1 d . . . . . N5 N 0.6093(3) 0.2679(2) 0.6588(2) 0.0338(9) Uani 1 1 d . . . . . N4 N 0.5159(2) 0.4581(2) 0.83300(17) 0.0225(7) Uani 1 1 d . . . . . N3 N 0.7316(2) 0.4474(2) 0.75991(17) 0.0240(7) Uani 1 1 d . . . . . N1 N 0.3615(2) 0.3550(2) 0.73826(18) 0.0257(8) Uani 1 1 d . . . . . N2 N 0.5371(2) 0.4603(2) 0.66349(17) 0.0232(7) Uani 1 1 d . . . . . N6 N 0.5778(3) 0.2624(3) 0.8422(2) 0.0366(9) Uani 1 1 d . . . . . C1 C 0.6240(3) 0.2237(3) 0.5979(3) 0.0310(10) Uani 1 1 d . . . . . C15 C 0.4068(3) 0.4568(3) 0.8620(2) 0.0262(9) Uani 1 1 d . . . . . C14 C 0.3686(3) 0.5266(3) 0.9166(2) 0.0318(10) Uani 1 1 d . . . . . H14 H 0.293991 0.524961 0.937057 0.038 Uiso 1 1 calc R U . . . C13 C 0.4410(3) 0.5988(3) 0.9408(2) 0.0345(10) Uani 1 1 d . . . . . H13 H 0.416855 0.645324 0.979200 0.041 Uiso 1 1 calc R U . . . C12 C 0.5497(3) 0.6016(3) 0.9076(2) 0.0313(10) Uani 1 1 d . . . . . H12 H 0.598898 0.651387 0.921831 0.038 Uiso 1 1 calc R U . . . C11 C 0.5856(3) 0.5300(3) 0.8528(2) 0.0233(9) Uani 1 1 d . . . . . C10 C 0.7006(3) 0.5342(3) 0.8092(2) 0.0299(10) Uani 1 1 d . . . . . H10A H 0.701277 0.588634 0.770831 0.036 Uiso 1 1 calc R U . . . H10B H 0.758828 0.545083 0.852295 0.036 Uiso 1 1 calc R U . . . C9 C 0.7421(3) 0.4742(3) 0.6679(2) 0.0321(10) Uani 1 1 d . . . . . H9B H 0.766228 0.419086 0.634899 0.039 Uiso 1 1 calc R U . . . H9A H 0.799312 0.523884 0.661431 0.039 Uiso 1 1 calc R U . . . C8 C 0.6289(3) 0.5094(3) 0.6356(2) 0.0266(10) Uani 1 1 d . . . . . C7 C 0.6171(4) 0.5871(3) 0.5837(2) 0.0403(11) Uani 1 1 d . . . . . H7 H 0.681076 0.619955 0.564032 0.048 Uiso 1 1 calc R U . . . C6 C 0.5082(4) 0.6162(3) 0.5610(3) 0.0471(12) Uani 1 1 d . . . . . H6 H 0.498424 0.668448 0.525057 0.057 Uiso 1 1 calc R U . . . C5 C 0.4149(4) 0.5680(3) 0.5915(2) 0.0395(11) Uani 1 1 d . . . . . H5 H 0.341474 0.587818 0.576991 0.047 Uiso 1 1 calc R U . . . C4 C 0.4309(3) 0.4896(3) 0.6441(2) 0.0264(9) Uani 1 1 d . . . . . C3 C 0.3322(3) 0.4397(3) 0.6854(2) 0.0330(10) Uani 1 1 d . . . . . H3A H 0.292248 0.485400 0.721203 0.040 Uiso 1 1 calc R U . . . H3B H 0.279559 0.419632 0.640955 0.040 Uiso 1 1 calc R U . . . C17 C 0.3007(3) 0.2647(3) 0.7081(2) 0.0290(10) Uani 1 1 d . . . . . C20 C 0.3222(3) 0.2524(3) 0.6116(2) 0.0414(12) Uani 1 1 d . . . . . H20A H 0.273205 0.294827 0.580284 0.062 Uiso 1 1 calc R U . . . H20B H 0.306257 0.187522 0.595404 0.062 Uiso 1 1 calc R U . . . H20C H 0.400649 0.267023 0.599047 0.062 Uiso 1 1 calc R U . . . C18 C 0.1719(3) 0.2701(3) 0.7243(2) 0.0444(12) Uani 1 1 d . . . . . H18B H 0.157718 0.270178 0.784718 0.067 Uiso 1 1 calc R U . . . H18C H 0.135049 0.215823 0.698759 0.067 Uiso 1 1 calc R U . . . H18A H 0.141936 0.327760 0.699583 0.067 Uiso 1 1 calc R U . . . C19 C 0.3497(3) 0.1782(3) 0.7533(3) 0.0422(11) Uani 1 1 d . . . . . H19C H 0.430744 0.175353 0.743582 0.063 Uiso 1 1 calc R U . . . H19B H 0.314421 0.121299 0.731391 0.063 Uiso 1 1 calc R U . . . H19A H 0.335172 0.183181 0.813467 0.063 Uiso 1 1 calc R U . . . C16 C 0.3352(3) 0.3764(3) 0.8287(2) 0.0278(10) Uani 1 1 d . . . . . H16B H 0.348715 0.319789 0.862998 0.033 Uiso 1 1 calc R U . . . H16A H 0.255030 0.393212 0.833892 0.033 Uiso 1 1 calc R U . . . C21 C 0.8404(3) 0.4016(3) 0.7941(2) 0.0308(10) Uani 1 1 d . . . . . C23 C 0.8613(3) 0.3076(3) 0.7475(3) 0.0441(12) Uani 1 1 d . . . . . H23A H 0.794575 0.267989 0.751856 0.066 Uiso 1 1 calc R U . . . H23B H 0.925401 0.275384 0.772795 0.066 Uiso 1 1 calc R U . . . H23C H 0.877232 0.320315 0.688362 0.066 Uiso 1 1 calc R U . . . C24 C 0.9450(3) 0.4668(3) 0.7829(3) 0.0441(12) Uani 1 1 d . . . . . H24C H 0.960362 0.475144 0.723076 0.066 Uiso 1 1 calc R U . . . H24B H 1.010131 0.438090 0.810009 0.066 Uiso 1 1 calc R U . . . H24A H 0.929855 0.527851 0.808487 0.066 Uiso 1 1 calc R U . . . C22 C 0.8235(3) 0.3793(3) 0.8889(2) 0.0449(12) Uani 1 1 d . . . . . H22A H 0.818889 0.438034 0.920549 0.067 Uiso 1 1 calc R U . . . H22C H 0.887055 0.342331 0.909355 0.067 Uiso 1 1 calc R U . . . H22B H 0.754108 0.343686 0.896400 0.067 Uiso 1 1 calc R U . . . C2 C 0.5643(3) 0.2086(3) 0.8961(3) 0.0338(11) 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 Se1 0.0917(4) 0.0823(5) 0.0342(3) -0.0141(3) -0.0116(3) 0.0572(3) Se2 0.0761(4) 0.0470(4) 0.0488(3) 0.0112(3) 0.0079(3) -0.0019(3) Co1 0.0296(3) 0.0221(4) 0.0229(3) -0.0004(2) 0.0035(2) -0.0033(2) N5 0.038(2) 0.029(2) 0.035(2) 0.0047(18) -0.0010(16) -0.0027(16) N4 0.0282(17) 0.018(2) 0.0214(17) 0.0036(14) -0.0021(13) -0.0015(14) N3 0.0246(16) 0.021(2) 0.0260(18) 0.0002(15) 0.0004(13) 0.0001(14) N1 0.0262(16) 0.024(2) 0.0266(18) -0.0020(15) 0.0021(13) -0.0020(15) N2 0.0306(18) 0.017(2) 0.0223(17) -0.0011(14) -0.0023(14) 0.0020(14) N6 0.042(2) 0.031(3) 0.037(2) -0.0054(18) 0.0048(16) -0.0084(17) C1 0.025(2) 0.036(3) 0.032(2) 0.013(2) 0.0005(18) 0.0076(18) C15 0.029(2) 0.025(3) 0.025(2) 0.0015(19) -0.0011(17) 0.0016(18) C14 0.030(2) 0.036(3) 0.030(2) -0.003(2) 0.0024(18) 0.007(2) C13 0.048(3) 0.030(3) 0.026(2) -0.004(2) -0.002(2) 0.014(2) C12 0.043(2) 0.023(3) 0.028(2) -0.0031(19) -0.0087(19) -0.0027(19) C11 0.032(2) 0.016(3) 0.022(2) 0.0004(18) -0.0075(16) 0.0051(18) C10 0.034(2) 0.020(3) 0.035(2) -0.0003(19) -0.0021(18) -0.0027(18) C9 0.032(2) 0.034(3) 0.030(2) 0.008(2) 0.0030(18) -0.0099(19) C8 0.033(2) 0.025(3) 0.022(2) 0.0041(19) -0.0001(17) -0.0004(18) C7 0.050(3) 0.031(3) 0.040(3) 0.012(2) 0.000(2) -0.007(2) C6 0.067(3) 0.031(3) 0.044(3) 0.018(2) 0.000(2) 0.001(2) C5 0.048(3) 0.038(3) 0.033(2) 0.008(2) -0.005(2) 0.015(2) C4 0.034(2) 0.023(3) 0.022(2) -0.0026(18) -0.0041(17) 0.0026(18) C3 0.031(2) 0.034(3) 0.034(2) 0.001(2) -0.0003(18) 0.0067(19) C17 0.022(2) 0.032(3) 0.033(2) -0.003(2) 0.0021(17) -0.0079(19) C20 0.033(2) 0.053(3) 0.038(3) -0.014(2) 0.003(2) -0.004(2) C18 0.027(2) 0.061(4) 0.045(3) -0.009(2) 0.0017(19) -0.010(2) C19 0.041(2) 0.030(3) 0.055(3) -0.001(2) 0.001(2) -0.008(2) C16 0.027(2) 0.031(3) 0.026(2) -0.0035(19) 0.0072(16) -0.0022(18) C21 0.026(2) 0.026(3) 0.040(3) 0.003(2) -0.0053(18) 0.0033(18) C23 0.030(2) 0.039(3) 0.064(3) -0.006(2) -0.009(2) 0.007(2) C24 0.031(2) 0.043(3) 0.059(3) -0.001(2) -0.003(2) -0.010(2) C22 0.041(2) 0.050(3) 0.044(3) 0.010(2) -0.009(2) -0.001(2) C2 0.032(2) 0.031(3) 0.039(3) -0.013(2) 0.0005(19) 0.002(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 N5 Co1 N6 94.16(14) . . ? N5 Co1 N4 174.62(13) . . ? N6 Co1 N4 91.21(13) . . ? N5 Co1 N2 90.62(12) . . ? N6 Co1 N2 174.17(12) . . ? N4 Co1 N2 84.00(11) . . ? N5 Co1 N3 99.55(11) . . ? N6 Co1 N3 104.24(12) . . ? N4 Co1 N3 79.55(11) . . ? N2 Co1 N3 78.19(11) . . ? N5 Co1 N1 101.48(11) . . ? N6 Co1 N1 97.09(12) . . ? N4 Co1 N1 77.34(11) . . ? N2 Co1 N1 78.66(11) . . ? N3 Co1 N1 148.70(10) . . ? C1 N5 Co1 169.1(3) . . ? C11 N4 C15 120.6(3) . . ? C11 N4 Co1 120.6(2) . . ? C15 N4 Co1 118.5(3) . . ? C10 N3 C9 108.4(3) . . ? C10 N3 C21 111.5(3) . . ? C9 N3 C21 112.1(3) . . ? C10 N3 Co1 105.51(19) . . ? C9 N3 Co1 98.0(2) . . ? C21 N3 Co1 120.2(2) . . ? C16 N1 C3 108.9(3) . . ? C16 N1 C17 111.6(3) . . ? C3 N1 C17 112.4(3) . . ? C16 N1 Co1 97.5(2) . . ? C3 N1 Co1 104.9(2) . . ? C17 N1 Co1 120.3(2) . . ? C4 N2 C8 120.6(3) . . ? C4 N2 Co1 121.3(2) . . ? C8 N2 Co1 117.3(2) . . ? C2 N6 Co1 167.4(3) . . ? N5 C1 Se1 178.7(4) . . ? N4 C15 C14 120.4(4) . . ? N4 C15 C16 114.9(3) . . ? C14 C15 C16 124.7(3) . . ? C13 C14 C15 119.7(3) . . ? C13 C14 H14 120.2 . . ? C15 C14 H14 120.2 . . ? C14 C13 C12 119.2(4) . . ? C14 C13 H13 120.4 . . ? C12 C13 H13 120.4 . . ? C13 C12 C11 119.6(4) . . ? C13 C12 H12 120.2 . . ? C11 C12 H12 120.2 . . ? N4 C11 C12 120.3(3) . . ? N4 C11 C10 118.0(3) . . ? C12 C11 C10 121.5(4) . . ? N3 C10 C11 114.9(3) . . ? N3 C10 H10A 108.5 . . ? C11 C10 H10A 108.5 . . ? N3 C10 H10B 108.5 . . ? C11 C10 H10B 108.5 . . ? H10A C10 H10B 107.5 . . ? N3 C9 C8 109.6(3) . . ? N3 C9 H9B 109.8 . . ? C8 C9 H9B 109.8 . . ? N3 C9 H9A 109.8 . . ? C8 C9 H9A 109.8 . . ? H9B C9 H9A 108.2 . . ? N2 C8 C7 121.2(3) . . ? N2 C8 C9 115.3(3) . . ? C7 C8 C9 123.5(3) . . ? C8 C7 C6 118.7(4) . . ? C8 C7 H7 120.7 . . ? C6 C7 H7 120.7 . . ? C5 C6 C7 120.0(4) . . ? C5 C6 H6 120.0 . . ? C7 C6 H6 120.0 . . ? C6 C5 C4 119.3(4) . . ? C6 C5 H5 120.4 . . ? C4 C5 H5 120.4 . . ? N2 C4 C5 120.1(3) . . ? N2 C4 C3 118.3(3) . . ? C5 C4 C3 121.5(4) . . ? N1 C3 C4 115.8(3) . . ? N1 C3 H3A 108.3 . . ? C4 C3 H3A 108.3 . . ? N1 C3 H3B 108.3 . . ? C4 C3 H3B 108.3 . . ? H3A C3 H3B 107.4 . . ? C19 C17 N1 109.9(3) . . ? C19 C17 C18 109.6(3) . . ? N1 C17 C18 111.5(3) . . ? C19 C17 C20 107.8(3) . . ? N1 C17 C20 108.7(3) . . ? C18 C17 C20 109.2(3) . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C17 C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C18 H18A 109.5 . . ? H18B C18 H18A 109.5 . . ? H18C C18 H18A 109.5 . . ? C17 C19 H19C 109.5 . . ? C17 C19 H19B 109.5 . . ? H19C C19 H19B 109.5 . . ? C17 C19 H19A 109.5 . . ? H19C C19 H19A 109.5 . . ? H19B C19 H19A 109.5 . . ? N1 C16 C15 111.7(3) . . ? N1 C16 H16B 109.3 . . ? C15 C16 H16B 109.3 . . ? N1 C16 H16A 109.3 . . ? C15 C16 H16A 109.3 . . ? H16B C16 H16A 107.9 . . ? N3 C21 C23 109.2(3) . . ? N3 C21 C22 108.6(3) . . ? C23 C21 C22 108.0(3) . . ? N3 C21 C24 112.1(3) . . ? C23 C21 C24 109.2(3) . . ? C22 C21 C24 109.6(3) . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24C 109.5 . . ? C21 C24 H24B 109.5 . . ? H24C C24 H24B 109.5 . . ? C21 C24 H24A 109.5 . . ? H24C C24 H24A 109.5 . . ? H24B C24 H24A 109.5 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? H22C C22 H22B 109.5 . . ? N6 C2 Se2 178.1(4) . . ? 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 Se1 C1 1.777(4) . ? Se2 C2 1.792(5) . ? Co1 N5 1.977(4) . ? Co1 N6 1.977(4) . ? Co1 N4 1.990(3) . ? Co1 N2 1.992(3) . ? Co1 N3 2.326(3) . ? Co1 N1 2.377(3) . ? N5 C1 1.149(5) . ? N4 C11 1.330(4) . ? N4 C15 1.354(4) . ? N3 C10 1.484(4) . ? N3 C9 1.493(4) . ? N3 C21 1.520(4) . ? N1 C16 1.479(4) . ? N1 C3 1.485(5) . ? N1 C17 1.524(5) . ? N2 C4 1.342(4) . ? N2 C8 1.347(4) . ? N6 C2 1.141(5) . ? C15 C14 1.372(5) . ? C15 C16 1.495(5) . ? C14 C13 1.371(5) . ? C14 H14 0.9300 . ? C13 C12 1.374(5) . ? C13 H13 0.9300 . ? C12 C11 1.384(5) . ? C12 H12 0.9300 . ? C11 C10 1.508(5) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C9 C8 1.499(5) . ? C9 H9B 0.9700 . ? C9 H9A 0.9700 . ? C8 C7 1.364(5) . ? C7 C6 1.383(5) . ? C7 H7 0.9300 . ? C6 C5 1.368(5) . ? C6 H6 0.9300 . ? C5 C4 1.384(5) . ? C5 H5 0.9300 . ? C4 C3 1.496(5) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C17 C19 1.514(5) . ? C17 C18 1.530(5) . ? C17 C20 1.540(5) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C18 H18A 0.9600 . ? C19 H19C 0.9600 . ? C19 H19B 0.9600 . ? C19 H19A 0.9600 . ? C16 H16B 0.9700 . ? C16 H16A 0.9700 . ? C21 C23 1.523(5) . ? C21 C22 1.529(5) . ? C21 C24 1.535(5) . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24C 0.9600 . ? C24 H24B 0.9600 . ? C24 H24A 0.9600 . ? C22 H22A 0.9600 . ? C22 H22C 0.9600 . ? C22 H22B 0.9600 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C10 H10B Se1 0.97 2.97 3.856(4) 151.8 2_656 C20 H20C N5 0.96 2.61 3.444(5) 145.0 . C19 H19C N6 0.96 2.61 3.231(5) 122.4 . C23 H23A N5 0.96 2.61 3.303(5) 129.4 . C23 H23A N6 0.96 2.90 3.686(5) 139.5 . C10 H10B Se1 0.97 2.97 3.856(4) 151.8 2_656 C20 H20C N5 0.96 2.61 3.444(5) 145.0 . C19 H19C N6 0.96 2.61 3.231(5) 122.4 . C23 H23A N5 0.96 2.61 3.303(5) 129.4 . C23 H23A N6 0.96 2.90 3.686(5) 139.5 . 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 C11 N4 C15 C14 -4.0(5) . . . . ? Co1 N4 C15 C14 -177.3(3) . . . . ? C11 N4 C15 C16 174.9(3) . . . . ? Co1 N4 C15 C16 1.6(4) . . . . ? N4 C15 C14 C13 1.0(6) . . . . ? C16 C15 C14 C13 -177.8(4) . . . . ? C15 C14 C13 C12 2.1(6) . . . . ? C14 C13 C12 C11 -2.2(6) . . . . ? C15 N4 C11 C12 3.9(5) . . . . ? Co1 N4 C11 C12 177.0(3) . . . . ? C15 N4 C11 C10 -172.0(3) . . . . ? Co1 N4 C11 C10 1.1(4) . . . . ? C13 C12 C11 N4 -0.8(6) . . . . ? C13 C12 C11 C10 175.0(3) . . . . ? C9 N3 C10 C11 116.6(3) . . . . ? C21 N3 C10 C11 -119.5(3) . . . . ? Co1 N3 C10 C11 12.5(3) . . . . ? N4 C11 C10 N3 -10.3(5) . . . . ? C12 C11 C10 N3 173.8(3) . . . . ? C10 N3 C9 C8 -62.3(4) . . . . ? C21 N3 C9 C8 174.2(3) . . . . ? Co1 N3 C9 C8 47.0(3) . . . . ? C4 N2 C8 C7 -3.2(5) . . . . ? Co1 N2 C8 C7 -172.8(3) . . . . ? C4 N2 C8 C9 175.0(3) . . . . ? Co1 N2 C8 C9 5.4(4) . . . . ? N3 C9 C8 N2 -40.4(4) . . . . ? N3 C9 C8 C7 137.7(4) . . . . ? N2 C8 C7 C6 1.1(6) . . . . ? C9 C8 C7 C6 -176.9(4) . . . . ? C8 C7 C6 C5 0.9(6) . . . . ? C7 C6 C5 C4 -0.9(6) . . . . ? C8 N2 C4 C5 3.2(5) . . . . ? Co1 N2 C4 C5 172.4(3) . . . . ? C8 N2 C4 C3 -172.6(3) . . . . ? Co1 N2 C4 C3 -3.4(4) . . . . ? C6 C5 C4 N2 -1.2(6) . . . . ? C6 C5 C4 C3 174.4(4) . . . . ? C16 N1 C3 C4 113.4(3) . . . . ? C17 N1 C3 C4 -122.4(3) . . . . ? Co1 N1 C3 C4 10.0(4) . . . . ? N2 C4 C3 N1 -5.9(5) . . . . ? C5 C4 C3 N1 178.4(3) . . . . ? C16 N1 C17 C19 -67.7(4) . . . . ? C3 N1 C17 C19 169.6(3) . . . . ? Co1 N1 C17 C19 45.4(3) . . . . ? C16 N1 C17 C18 54.0(4) . . . . ? C3 N1 C17 C18 -68.6(4) . . . . ? Co1 N1 C17 C18 167.1(2) . . . . ? C16 N1 C17 C20 174.5(3) . . . . ? C3 N1 C17 C20 51.9(4) . . . . ? Co1 N1 C17 C20 -72.4(3) . . . . ? C3 N1 C16 C15 -63.2(4) . . . . ? C17 N1 C16 C15 172.2(3) . . . . ? Co1 N1 C16 C15 45.4(3) . . . . ? N4 C15 C16 N1 -37.4(4) . . . . ? C14 C15 C16 N1 141.4(4) . . . . ? C10 N3 C21 C23 174.1(3) . . . . ? C9 N3 C21 C23 -64.1(4) . . . . ? Co1 N3 C21 C23 50.1(3) . . . . ? C10 N3 C21 C22 56.5(4) . . . . ? C9 N3 C21 C22 178.3(3) . . . . ? Co1 N3 C21 C22 -67.6(4) . . . . ? C10 N3 C21 C24 -64.7(4) . . . . ? C9 N3 C21 C24 57.1(4) . . . . ? Co1 N3 C21 C24 171.2(2) . . . . ?