#------------------------------------------------------------------------------ #$Date: 2020-08-18 05:04:26 +0300 (Tue, 18 Aug 2020) $ #$Revision: 255417 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705197.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_7705197 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 difmap _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 90.276(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.6185(15) _cell_length_b 13.8515(19) _cell_length_c 15.550(2) _cell_measurement_reflns_used 5904 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.672 _cell_measurement_theta_min 1.969 _cell_volume 2502.5(6) _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 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.998 _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 0.0824 _diffrn_reflns_av_unetI/netI 0.0488 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 64596 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.672 _diffrn_reflns_theta_min 1.969 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 3.619 _exptl_absorpt_correction_T_max 0.920 _exptl_absorpt_correction_T_min 0.801 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour Red _exptl_crystal_density_diffrn 1.649 _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 0.725 _refine_diff_density_min -0.578 _refine_diff_density_rms 0.100 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 426 _refine_ls_number_reflns 7730 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.014 _refine_ls_R_factor_all 0.0556 _refine_ls_R_factor_gt 0.0335 _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^)+(0.0276P)^2^+1.5499P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0682 _refine_ls_wR_factor_ref 0.0756 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5904 _reflns_number_total 7730 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02546a2.cif _cod_data_source_block Complex2_100K _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7705197 _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 0.660 _shelx_estimated_absorpt_t_max 0.790 _shelx_res_file ; TITL SIR92 run in space group P 1 21/n 1 shelx.res created by SHELXL-2016/6 at 23:04:34 on 11-May-2020 CELL 0.71073 11.6185 13.8515 15.5500 90.000 90.276 90.000 ZERR 4.00 0.0015 0.0019 0.0020 0.000 0.007 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 0.027600 1.549900 FVAR 0.08042 SE2 5 0.539030 0.377096 0.022607 11.00000 0.02807 0.01633 = 0.01771 0.00606 -0.00352 0.00103 SE1 5 0.646776 0.340649 0.495874 11.00000 0.03348 0.02975 = 0.01327 -0.00655 0.00427 -0.01948 CO1 4 0.561207 0.138948 0.249923 11.00000 0.01139 0.00826 = 0.00942 0.00026 -0.00151 0.00008 N1 3 0.358775 0.146941 0.262604 11.00000 0.01178 0.01010 = 0.01221 0.00039 -0.00051 0.00087 N2 3 0.537445 0.040162 0.334976 11.00000 0.01310 0.00895 = 0.01016 -0.00025 -0.00112 0.00054 N6 3 0.574565 0.233971 0.159975 11.00000 0.01421 0.01141 = 0.01460 -0.00082 -0.00078 -0.00014 N4 3 0.514896 0.042476 0.168154 11.00000 0.01225 0.01075 = 0.00944 0.00187 0.00005 -0.00039 C16 1 0.331437 0.125185 0.171655 11.00000 0.01292 0.01419 = 0.01244 -0.00232 -0.00283 0.00079 N3 3 0.733486 0.053926 0.238669 11.00000 0.01200 0.01019 = 0.01198 -0.00027 -0.00014 -0.00086 C11 1 0.585994 -0.029785 0.146894 11.00000 0.01375 0.00780 = 0.01205 0.00184 0.00273 -0.00006 N5 3 0.605128 0.228401 0.338211 11.00000 0.01177 0.01349 = 0.01462 0.00138 -0.00134 -0.00042 C1 1 0.623321 0.272804 0.399303 11.00000 0.01266 0.01309 = 0.01649 0.00164 0.00037 -0.00326 C8 1 0.630903 -0.007392 0.364143 11.00000 0.01545 0.01094 = 0.01142 0.00006 -0.00114 0.00209 C4 1 0.431259 0.011033 0.356066 11.00000 0.01555 0.00996 = 0.01227 -0.00136 0.00051 -0.00061 C13 1 0.439658 -0.098455 0.057304 11.00000 0.02078 0.01350 = 0.01332 -0.00169 0.00180 -0.00553 C21 1 0.841797 0.101003 0.203227 11.00000 0.00971 0.01371 = 0.01661 0.00193 0.00203 0.00059 C14 1 0.366144 -0.025234 0.082556 11.00000 0.01640 0.01226 = 0.01379 -0.00108 -0.00109 -0.00359 C10 1 0.702646 -0.033988 0.189320 11.00000 0.01374 0.00904 = 0.01735 -0.00072 0.00085 0.00096 C17 1 0.298287 0.238003 0.293259 11.00000 0.00957 0.01473 = 0.01429 -0.00290 -0.00068 0.00422 C18 1 0.168599 0.234156 0.275825 11.00000 0.01317 0.02367 = 0.01865 -0.00219 -0.00103 0.00356 C12 1 0.550349 -0.101666 0.090122 11.00000 0.01831 0.01058 = 0.01485 -0.00089 0.00271 -0.00053 C5 1 0.415508 -0.067703 0.410064 11.00000 0.02003 0.01739 = 0.01675 0.00296 0.00220 -0.00362 C2 1 0.562421 0.289348 0.105825 11.00000 0.01446 0.01056 = 0.01655 -0.00251 0.00052 -0.00116 C24 1 0.947631 0.036484 0.214742 11.00000 0.01402 0.01932 = 0.02399 0.00008 -0.00049 0.00082 C6 1 0.510552 -0.116380 0.441126 11.00000 0.02472 0.01383 = 0.02114 0.00704 -0.00053 -0.00270 C15 1 0.405968 0.044703 0.138355 11.00000 0.01429 0.01158 = 0.00971 0.00194 -0.00117 -0.00021 C23 1 0.860431 0.197518 0.248778 11.00000 0.01539 0.01677 = 0.02688 -0.00019 0.00172 -0.00240 C3 1 0.328995 0.061836 0.316034 11.00000 0.01464 0.01371 = 0.01527 0.00191 -0.00032 -0.00197 C20 1 0.319257 0.249438 0.390165 11.00000 0.01551 0.02221 = 0.01374 -0.00504 -0.00122 0.00253 C9 1 0.744853 0.028364 0.330983 11.00000 0.01352 0.01411 = 0.01477 0.00198 -0.00301 0.00207 C19 1 0.350085 0.325403 0.248243 11.00000 0.01736 0.01232 = 0.02138 -0.00137 -0.00077 0.00354 C22 1 0.824124 0.121721 0.107713 11.00000 0.01693 0.02112 = 0.01755 0.00456 0.00350 0.00183 C7 1 0.619762 -0.086357 0.417665 11.00000 0.02064 0.01502 = 0.01924 0.00516 -0.00236 0.00359 H19A 2 0.317622 0.381950 0.271768 11.00000 0.01652 H10A 2 0.758731 -0.047780 0.145648 11.00000 0.01378 H16A 2 0.347727 0.180217 0.138356 11.00000 0.00510 H9A 2 0.803328 -0.019928 0.340482 11.00000 0.00852 H22A 2 0.818581 0.062223 0.073368 11.00000 0.01975 H10B 2 0.701383 -0.088820 0.228196 11.00000 0.00595 H13 2 0.412418 -0.148828 0.020857 11.00000 0.00796 H19C 2 0.341023 0.325536 0.183698 11.00000 0.01593 H18A 2 0.135159 0.181852 0.301973 11.00000 0.01701 H12 2 0.598021 -0.152207 0.077377 11.00000 0.02398 H14 2 0.286016 -0.023332 0.062759 11.00000 0.02475 H23A 2 0.882217 0.186943 0.306657 11.00000 0.02334 H24B 2 0.968862 0.029579 0.274701 11.00000 0.02737 H22B 2 0.758823 0.158386 0.097506 11.00000 0.01527 H5 2 0.339388 -0.087932 0.425619 11.00000 0.01825 H16B 2 0.250271 0.107564 0.166309 11.00000 0.00737 H24A 2 0.938292 -0.026493 0.189317 11.00000 0.02036 H3A 2 0.287972 0.014100 0.280715 11.00000 0.02005 H19B 2 0.426725 0.330950 0.261845 11.00000 0.01543 H18B 2 0.156240 0.234139 0.215977 11.00000 0.01589 H6 2 0.500798 -0.169765 0.475520 11.00000 0.01500 H9B 2 0.766092 0.086879 0.363155 11.00000 0.01496 H7 2 0.683846 -0.115532 0.437701 11.00000 0.01704 H3B 2 0.273623 0.079731 0.362079 11.00000 0.02101 H23B 2 0.923176 0.231767 0.219870 11.00000 0.02091 H20A 2 0.266310 0.208645 0.427581 11.00000 0.01705 H20B 2 0.303635 0.312101 0.405167 11.00000 0.03377 H18C 2 0.134094 0.290859 0.297952 11.00000 0.02989 H20C 2 0.399873 0.232426 0.406695 11.00000 0.02172 H22C 2 0.886141 0.157979 0.083708 11.00000 0.02378 H23C 2 0.795261 0.237949 0.244102 11.00000 0.02579 H24C 2 1.013854 0.066333 0.188575 11.00000 0.03043 HKLF 4 REM SIR92 run in space group P 1 21/n 1 REM R1 = 0.0335 for 5904 Fo > 4sig(Fo) and 0.0556 for all 7730 data REM 426 parameters refined using 0 restraints END WGHT 0.0262 1.6162 REM Highest difference peak 0.725, deepest hole -0.578, 1-sigma level 0.100 Q1 1 0.5946 0.3607 0.4749 11.00000 0.05 0.72 Q2 1 0.6445 -0.0246 0.1647 11.00000 0.05 0.52 Q3 1 0.6063 0.2775 0.1382 11.00000 0.05 0.46 Q4 1 0.6286 -0.0477 0.3942 11.00000 0.05 0.46 Q5 1 0.3576 0.1026 0.2911 11.00000 0.05 0.45 Q6 1 0.5663 0.2021 0.2397 11.00000 0.05 0.44 Q7 1 0.5721 0.0577 0.2998 11.00000 0.05 0.43 Q8 1 0.6431 0.2816 0.5193 11.00000 0.05 0.42 Q9 1 0.5449 0.0593 0.2084 11.00000 0.05 0.42 Q10 1 0.4322 -0.0377 0.3786 11.00000 0.05 0.41 Q11 1 0.6025 0.3385 0.0534 11.00000 0.05 0.40 Q12 1 0.7464 0.0433 0.2813 11.00000 0.05 0.40 Q13 1 0.8299 0.0954 0.1547 11.00000 0.05 0.40 Q14 1 0.3886 0.0368 0.3290 11.00000 0.05 0.39 Q15 1 0.8542 0.1432 0.2379 11.00000 0.05 0.39 Q16 1 0.6454 0.4165 0.4826 11.00000 0.05 0.39 Q17 1 0.4286 -0.0183 0.3902 11.00000 0.05 0.39 Q18 1 0.7386 0.0053 0.2215 11.00000 0.05 0.37 Q19 1 0.3054 0.2519 0.3312 11.00000 0.05 0.37 Q20 1 0.5183 0.1419 0.2250 11.00000 0.05 0.37 Q21 1 0.6857 -0.0002 0.3366 11.00000 0.05 0.37 Q22 1 0.3953 0.0188 0.0996 11.00000 0.05 0.36 Q23 1 0.4629 0.0410 0.1548 11.00000 0.05 0.36 Q24 1 0.6628 -0.1618 0.4433 11.00000 0.05 0.36 Q25 1 0.5643 -0.0740 0.1386 11.00000 0.05 0.36 ; _shelx_res_checksum 32293 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 Se2 Se 0.53903(2) 0.37710(2) 0.02261(2) 0.02072(6) Uani 1 1 d . . . . . Se1 Se 0.64678(2) 0.34065(2) 0.49587(2) 0.02548(7) Uani 1 1 d . . . . . Co1 Co 0.56121(3) 0.13895(2) 0.24992(2) 0.00970(6) Uani 1 1 d . . . . . N1 N 0.35877(16) 0.14694(12) 0.26260(11) 0.0114(3) Uani 1 1 d . . . . . N2 N 0.53744(15) 0.04016(12) 0.33498(11) 0.0107(3) Uani 1 1 d . . . . . N6 N 0.57457(16) 0.23397(13) 0.15998(12) 0.0134(4) Uani 1 1 d . . . . . N4 N 0.51490(15) 0.04248(13) 0.16815(11) 0.0108(3) Uani 1 1 d . . . . . C16 C 0.3314(2) 0.12518(16) 0.17166(14) 0.0132(4) Uani 1 1 d . . . . . N3 N 0.73349(15) 0.05393(12) 0.23867(11) 0.0114(3) Uani 1 1 d . . . . . C11 C 0.58599(19) -0.02978(15) 0.14689(13) 0.0112(4) Uani 1 1 d . . . . . N5 N 0.60513(16) 0.22840(13) 0.33821(12) 0.0133(4) Uani 1 1 d . . . . . C1 C 0.62332(19) 0.27280(16) 0.39930(14) 0.0141(4) Uani 1 1 d . . . . . C8 C 0.63090(19) -0.00739(15) 0.36414(13) 0.0126(4) Uani 1 1 d . . . . . C4 C 0.43126(19) 0.01103(15) 0.35607(13) 0.0126(4) Uani 1 1 d . . . . . C13 C 0.4397(2) -0.09845(16) 0.05730(14) 0.0159(4) Uani 1 1 d . . . . . C21 C 0.84180(19) 0.10100(16) 0.20323(14) 0.0133(4) Uani 1 1 d . . . . . C14 C 0.3661(2) -0.02523(16) 0.08256(14) 0.0142(4) Uani 1 1 d . . . . . C10 C 0.70265(19) -0.03399(15) 0.18932(14) 0.0134(4) Uani 1 1 d . . . . . C17 C 0.29829(18) 0.23800(16) 0.29326(14) 0.0129(4) Uani 1 1 d . . . . . C18 C 0.1686(2) 0.23416(19) 0.27583(16) 0.0185(5) Uani 1 1 d . . . . . C12 C 0.5503(2) -0.10167(16) 0.09012(14) 0.0146(4) Uani 1 1 d . . . . . C5 C 0.4155(2) -0.06770(17) 0.41006(15) 0.0181(5) Uani 1 1 d . . . . . C2 C 0.56242(19) 0.28935(15) 0.10582(14) 0.0139(4) Uani 1 1 d . . . . . C24 C 0.9476(2) 0.03648(18) 0.21474(17) 0.0191(5) Uani 1 1 d . . . . . C6 C 0.5106(2) -0.11638(17) 0.44113(16) 0.0199(5) Uani 1 1 d . . . . . C15 C 0.40597(19) 0.04470(15) 0.13836(13) 0.0119(4) Uani 1 1 d . . . . . C23 C 0.8604(2) 0.19752(18) 0.24878(17) 0.0197(5) Uani 1 1 d . . . . . C3 C 0.3290(2) 0.06184(16) 0.31603(14) 0.0145(4) Uani 1 1 d . . . . . C20 C 0.3193(2) 0.24944(18) 0.39016(15) 0.0172(5) Uani 1 1 d . . . . . C9 C 0.7449(2) 0.02836(16) 0.33098(14) 0.0141(4) Uani 1 1 d . . . . . C19 C 0.3501(2) 0.32540(16) 0.24824(16) 0.0170(5) Uani 1 1 d . . . . . C22 C 0.8241(2) 0.12172(19) 0.10771(15) 0.0185(5) Uani 1 1 d . . . . . C7 C 0.6198(2) -0.08636(17) 0.41767(15) 0.0183(5) Uani 1 1 d . . . . . H19A H 0.318(2) 0.3820(19) 0.2718(16) 0.017(7) Uiso 1 1 d . . . . . H10A H 0.759(2) -0.0478(18) 0.1456(16) 0.014(6) Uiso 1 1 d . . . . . H16A H 0.3477(19) 0.1802(17) 0.1384(14) 0.005(6) Uiso 1 1 d . . . . . H9A H 0.803(2) -0.0199(18) 0.3405(15) 0.009(6) Uiso 1 1 d . . . . . H22A H 0.819(2) 0.062(2) 0.0734(16) 0.020(7) Uiso 1 1 d . . . . . H10B H 0.7014(19) -0.0888(17) 0.2282(14) 0.006(6) Uiso 1 1 d . . . . . H13 H 0.412(2) -0.1488(17) 0.0209(15) 0.008(6) Uiso 1 1 d . . . . . H19C H 0.341(2) 0.3255(18) 0.1837(17) 0.016(6) Uiso 1 1 d . . . . . H18A H 0.135(2) 0.182(2) 0.3020(16) 0.017(7) Uiso 1 1 d . . . . . H12 H 0.598(2) -0.152(2) 0.0774(17) 0.024(7) Uiso 1 1 d . . . . . H14 H 0.286(2) -0.023(2) 0.0628(17) 0.025(7) Uiso 1 1 d . . . . . H23A H 0.882(2) 0.187(2) 0.3067(18) 0.023(7) Uiso 1 1 d . . . . . H24B H 0.969(2) 0.030(2) 0.2747(18) 0.027(8) Uiso 1 1 d . . . . . H22B H 0.759(2) 0.1584(19) 0.0975(16) 0.015(7) Uiso 1 1 d . . . . . H5 H 0.339(2) -0.0879(19) 0.4256(16) 0.018(7) Uiso 1 1 d . . . . . H16B H 0.250(2) 0.1076(17) 0.1663(15) 0.007(6) Uiso 1 1 d . . . . . H24A H 0.938(2) -0.026(2) 0.1893(17) 0.020(7) Uiso 1 1 d . . . . . H3A H 0.288(2) 0.0141(19) 0.2807(16) 0.020(7) Uiso 1 1 d . . . . . H19B H 0.427(2) 0.3309(19) 0.2618(16) 0.015(7) Uiso 1 1 d . . . . . H18B H 0.156(2) 0.2341(18) 0.2160(17) 0.016(7) Uiso 1 1 d . . . . . H6 H 0.501(2) -0.1698(19) 0.4755(16) 0.015(6) Uiso 1 1 d . . . . . H9B H 0.766(2) 0.0869(19) 0.3632(16) 0.015(6) Uiso 1 1 d . . . . . H7 H 0.684(2) -0.1155(19) 0.4377(17) 0.017(7) Uiso 1 1 d . . . . . H3B H 0.274(2) 0.080(2) 0.3621(17) 0.021(7) Uiso 1 1 d . . . . . H23B H 0.923(2) 0.232(2) 0.2199(17) 0.021(7) Uiso 1 1 d . . . . . H20A H 0.266(2) 0.2086(19) 0.4276(16) 0.017(7) Uiso 1 1 d . . . . . H20B H 0.304(3) 0.312(2) 0.4052(19) 0.034(8) Uiso 1 1 d . . . . . H18C H 0.134(2) 0.291(2) 0.2980(18) 0.030(8) Uiso 1 1 d . . . . . H20C H 0.400(2) 0.2324(19) 0.4067(17) 0.022(7) Uiso 1 1 d . . . . . H22C H 0.886(2) 0.158(2) 0.0837(18) 0.024(7) Uiso 1 1 d . . . . . H23C H 0.795(2) 0.238(2) 0.2441(18) 0.026(8) Uiso 1 1 d . . . . . H24C H 1.014(3) 0.066(2) 0.1886(18) 0.030(8) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Se2 0.02807(14) 0.01633(12) 0.01771(12) 0.00606(9) -0.00352(10) 0.00103(9) Se1 0.03348(16) 0.02975(14) 0.01327(11) -0.00655(10) 0.00427(10) -0.01948(11) Co1 0.01139(14) 0.00826(13) 0.00942(13) 0.00026(10) -0.00151(10) 0.00008(10) N1 0.0118(9) 0.0101(8) 0.0122(8) 0.0004(6) -0.0005(7) 0.0009(7) N2 0.0131(9) 0.0089(8) 0.0102(8) -0.0003(6) -0.0011(7) 0.0005(7) N6 0.0142(9) 0.0114(8) 0.0146(9) -0.0008(7) -0.0008(7) -0.0001(7) N4 0.0122(9) 0.0108(8) 0.0094(8) 0.0019(6) 0.0001(7) -0.0004(7) C16 0.0129(11) 0.0142(10) 0.0124(10) -0.0023(8) -0.0028(8) 0.0008(8) N3 0.0120(9) 0.0102(8) 0.0120(8) -0.0003(6) -0.0001(7) -0.0009(7) C11 0.0137(10) 0.0078(9) 0.0121(9) 0.0018(7) 0.0027(8) -0.0001(8) N5 0.0118(9) 0.0135(9) 0.0146(9) 0.0014(7) -0.0013(7) -0.0004(7) C1 0.0127(11) 0.0131(10) 0.0165(10) 0.0016(8) 0.0004(8) -0.0033(8) C8 0.0155(11) 0.0109(10) 0.0114(10) 0.0001(8) -0.0011(8) 0.0021(8) C4 0.0156(11) 0.0100(9) 0.0123(9) -0.0014(7) 0.0005(8) -0.0006(8) C13 0.0208(12) 0.0135(10) 0.0133(10) -0.0017(8) 0.0018(9) -0.0055(9) C21 0.0097(10) 0.0137(10) 0.0166(10) 0.0019(8) 0.0020(8) 0.0006(8) C14 0.0164(12) 0.0123(10) 0.0138(10) -0.0011(8) -0.0011(9) -0.0036(8) C10 0.0137(11) 0.0090(9) 0.0173(10) -0.0007(8) 0.0008(9) 0.0010(8) C17 0.0096(10) 0.0147(10) 0.0143(10) -0.0029(8) -0.0007(8) 0.0042(8) C18 0.0132(11) 0.0237(12) 0.0187(12) -0.0022(10) -0.0010(9) 0.0036(9) C12 0.0183(11) 0.0106(10) 0.0148(10) -0.0009(8) 0.0027(9) -0.0005(8) C5 0.0200(12) 0.0174(11) 0.0168(11) 0.0030(9) 0.0022(9) -0.0036(9) C2 0.0145(11) 0.0106(10) 0.0166(10) -0.0025(8) 0.0005(8) -0.0012(8) C24 0.0140(12) 0.0193(12) 0.0240(12) 0.0001(10) -0.0005(10) 0.0008(9) C6 0.0247(13) 0.0138(11) 0.0211(11) 0.0070(9) -0.0005(10) -0.0027(9) C15 0.0143(11) 0.0116(9) 0.0097(9) 0.0019(7) -0.0012(8) -0.0002(8) C23 0.0154(12) 0.0168(11) 0.0269(13) -0.0002(9) 0.0017(10) -0.0024(9) C3 0.0146(11) 0.0137(10) 0.0153(10) 0.0019(8) -0.0003(9) -0.0020(8) C20 0.0155(12) 0.0222(12) 0.0137(11) -0.0050(9) -0.0012(9) 0.0025(9) C9 0.0135(11) 0.0141(10) 0.0148(10) 0.0020(8) -0.0030(8) 0.0021(8) C19 0.0174(12) 0.0123(10) 0.0214(12) -0.0014(9) -0.0008(10) 0.0035(9) C22 0.0169(12) 0.0211(12) 0.0175(11) 0.0046(9) 0.0035(9) 0.0018(9) C7 0.0206(12) 0.0150(11) 0.0192(11) 0.0052(9) -0.0024(9) 0.0036(9) 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 N4 175.72(8) . . ? N5 Co1 N2 90.34(8) . . ? N4 Co1 N2 85.39(7) . . ? N5 Co1 N6 93.22(8) . . ? N4 Co1 N6 91.03(8) . . ? N2 Co1 N6 175.48(8) . . ? N5 Co1 N3 98.90(7) . . ? N4 Co1 N3 80.59(7) . . ? N2 Co1 N3 79.53(7) . . ? N6 Co1 N3 102.62(7) . . ? N5 Co1 N1 99.88(7) . . ? N4 Co1 N1 79.17(7) . . ? N2 Co1 N1 80.20(7) . . ? N6 Co1 N1 96.44(7) . . ? N3 Co1 N1 152.32(6) . . ? C16 N1 C3 108.90(17) . . ? C16 N1 C17 111.78(16) . . ? C3 N1 C17 111.95(17) . . ? C16 N1 Co1 96.88(12) . . ? C3 N1 Co1 104.14(13) . . ? C17 N1 Co1 121.75(13) . . ? C4 N2 C8 120.79(18) . . ? C4 N2 Co1 121.17(14) . . ? C8 N2 Co1 117.47(14) . . ? C2 N6 Co1 168.28(19) . . ? C11 N4 C15 120.79(19) . . ? C11 N4 Co1 120.81(15) . . ? C15 N4 Co1 118.17(14) . . ? N1 C16 C15 111.02(17) . . ? N1 C16 H16A 108.6(14) . . ? C15 C16 H16A 107.0(14) . . ? N1 C16 H16B 109.6(14) . . ? C15 C16 H16B 110.0(14) . . ? H16A C16 H16B 110.6(19) . . ? C10 N3 C9 108.96(17) . . ? C10 N3 C21 111.25(16) . . ? C9 N3 C21 112.48(17) . . ? C10 N3 Co1 104.39(13) . . ? C9 N3 Co1 96.92(12) . . ? C21 N3 Co1 121.50(12) . . ? N4 C11 C12 120.6(2) . . ? N4 C11 C10 118.39(19) . . ? C12 C11 C10 120.97(19) . . ? C1 N5 Co1 169.84(18) . . ? N5 C1 Se1 178.0(2) . . ? N2 C8 C7 120.8(2) . . ? N2 C8 C9 115.61(18) . . ? C7 C8 C9 123.5(2) . . ? N2 C4 C5 120.6(2) . . ? N2 C4 C3 118.78(19) . . ? C5 C4 C3 120.6(2) . . ? C12 C13 C14 119.6(2) . . ? C12 C13 H13 120.2(15) . . ? C14 C13 H13 120.1(15) . . ? N3 C21 C22 108.98(18) . . ? N3 C21 C23 108.81(17) . . ? C22 C21 C23 107.75(19) . . ? N3 C21 C24 111.88(18) . . ? C22 C21 C24 109.16(19) . . ? C23 C21 C24 110.17(19) . . ? C15 C14 C13 119.2(2) . . ? C15 C14 H14 119.6(16) . . ? C13 C14 H14 121.2(16) . . ? N3 C10 C11 114.20(17) . . ? N3 C10 H10A 111.4(15) . . ? C11 C10 H10A 108.0(14) . . ? N3 C10 H10B 108.9(13) . . ? C11 C10 H10B 106.7(13) . . ? H10A C10 H10B 107(2) . . ? N1 C17 C19 109.31(17) . . ? N1 C17 C18 111.80(18) . . ? C19 C17 C18 109.69(19) . . ? N1 C17 C20 108.79(17) . . ? C19 C17 C20 107.95(19) . . ? C18 C17 C20 109.22(19) . . ? C17 C18 H18A 111.6(17) . . ? C17 C18 H18B 108.7(16) . . ? H18A C18 H18B 112(2) . . ? C17 C18 H18C 109.0(18) . . ? H18A C18 H18C 108(2) . . ? H18B C18 H18C 107(2) . . ? C13 C12 C11 119.0(2) . . ? C13 C12 H12 120.5(18) . . ? C11 C12 H12 120.4(18) . . ? C6 C5 C4 119.2(2) . . ? C6 C5 H5 120.4(16) . . ? C4 C5 H5 120.4(16) . . ? N6 C2 Se2 178.1(2) . . ? C21 C24 H24B 111.8(17) . . ? C21 C24 H24A 113.1(16) . . ? H24B C24 H24A 109(2) . . ? C21 C24 H24C 110.0(17) . . ? H24B C24 H24C 104(2) . . ? H24A C24 H24C 108(2) . . ? C5 C6 C7 119.6(2) . . ? C5 C6 H6 119.7(16) . . ? C7 C6 H6 120.6(16) . . ? N4 C15 C14 120.8(2) . . ? N4 C15 C16 116.11(18) . . ? C14 C15 C16 123.0(2) . . ? C21 C23 H23A 110.0(17) . . ? C21 C23 H23B 108.3(16) . . ? H23A C23 H23B 108(2) . . ? C21 C23 H23C 111.8(17) . . ? H23A C23 H23C 112(2) . . ? H23B C23 H23C 106(2) . . ? N1 C3 C4 114.53(18) . . ? N1 C3 H3A 109.6(15) . . ? C4 C3 H3A 107.2(15) . . ? N1 C3 H3B 111.0(16) . . ? C4 C3 H3B 109.2(15) . . ? H3A C3 H3B 105(2) . . ? C17 C20 H20A 114.2(14) . . ? C17 C20 H20B 108.5(19) . . ? H20A C20 H20B 105(2) . . ? C17 C20 H20C 111.9(15) . . ? H20A C20 H20C 107(2) . . ? H20B C20 H20C 110(2) . . ? N3 C9 C8 109.59(17) . . ? N3 C9 H9A 111.9(14) . . ? C8 C9 H9A 109.8(14) . . ? N3 C9 H9B 108.4(15) . . ? C8 C9 H9B 108.4(15) . . ? H9A C9 H9B 109(2) . . ? C17 C19 H19A 108.8(16) . . ? C17 C19 H19C 114.8(15) . . ? H19A C19 H19C 110(2) . . ? C17 C19 H19B 110.2(16) . . ? H19A C19 H19B 103(2) . . ? H19C C19 H19B 109(2) . . ? C21 C22 H22A 112.3(15) . . ? C21 C22 H22B 112.1(16) . . ? H22A C22 H22B 108(2) . . ? C21 C22 H22C 112.4(17) . . ? H22A C22 H22C 106(2) . . ? H22B C22 H22C 105(2) . . ? C8 C7 C6 119.0(2) . . ? C8 C7 H7 118.9(17) . . ? C6 C7 H7 122.0(17) . . ? 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 Se2 C2 1.795(2) . ? Se1 C1 1.791(2) . ? Co1 N5 1.9167(19) . ? Co1 N4 1.9197(18) . ? Co1 N2 1.9239(17) . ? Co1 N6 1.9274(19) . ? Co1 N3 2.3297(18) . ? Co1 N1 2.3638(19) . ? N1 C16 1.479(3) . ? N1 C3 1.484(3) . ? N1 C17 1.522(3) . ? N2 C4 1.340(3) . ? N2 C8 1.347(3) . ? N6 C2 1.147(3) . ? N4 C11 1.340(3) . ? N4 C15 1.346(3) . ? C16 C15 1.505(3) . ? C16 H16A 0.94(2) . ? C16 H16B 0.98(2) . ? N3 C10 1.482(3) . ? N3 C9 1.484(3) . ? N3 C21 1.523(3) . ? C11 C12 1.392(3) . ? C11 C10 1.506(3) . ? N5 C1 1.150(3) . ? C8 C7 1.381(3) . ? C8 C9 1.507(3) . ? C4 C5 1.389(3) . ? C4 C3 1.512(3) . ? C13 C12 1.382(3) . ? C13 C14 1.384(3) . ? C13 H13 0.95(2) . ? C21 C22 1.526(3) . ? C21 C23 1.528(3) . ? C21 C24 1.530(3) . ? C14 C15 1.379(3) . ? C14 H14 0.98(3) . ? C10 H10A 0.96(2) . ? C10 H10B 0.97(2) . ? C17 C19 1.524(3) . ? C17 C18 1.531(3) . ? C17 C20 1.533(3) . ? C18 H18A 0.92(3) . ? C18 H18B 0.94(3) . ? C18 H18C 0.95(3) . ? C12 H12 0.91(3) . ? C5 C6 1.379(3) . ? C5 H5 0.96(3) . ? C24 H24B 0.97(3) . ? C24 H24A 0.96(3) . ? C24 H24C 0.97(3) . ? C6 C7 1.386(3) . ? C6 H6 0.92(3) . ? C23 H23A 0.95(3) . ? C23 H23B 0.98(3) . ? C23 H23C 0.94(3) . ? C3 H3A 0.98(3) . ? C3 H3B 1.00(3) . ? C20 H20A 1.02(3) . ? C20 H20B 0.92(3) . ? C20 H20C 1.00(3) . ? C9 H9A 0.96(2) . ? C9 H9B 0.98(3) . ? C19 H19A 0.94(3) . ? C19 H19C 1.01(3) . ? C19 H19B 0.92(3) . ? C22 H22A 0.98(3) . ? C22 H22B 0.93(3) . ? C22 H22C 0.96(3) . ? C7 H7 0.90(3) . ? 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 C3 N1 C16 C15 -64.8(2) . . . . ? C17 N1 C16 C15 170.97(17) . . . . ? Co1 N1 C16 C15 42.73(18) . . . . ? C15 N4 C11 C12 3.1(3) . . . . ? Co1 N4 C11 C12 177.47(15) . . . . ? C15 N4 C11 C10 -173.76(18) . . . . ? Co1 N4 C11 C10 0.6(3) . . . . ? C4 N2 C8 C7 -1.1(3) . . . . ? Co1 N2 C8 C7 -172.58(17) . . . . ? C4 N2 C8 C9 175.98(19) . . . . ? Co1 N2 C8 C9 4.5(2) . . . . ? C8 N2 C4 C5 1.4(3) . . . . ? Co1 N2 C4 C5 172.57(16) . . . . ? C8 N2 C4 C3 -175.16(19) . . . . ? Co1 N2 C4 C3 -4.0(3) . . . . ? C10 N3 C21 C22 55.6(2) . . . . ? C9 N3 C21 C22 178.13(18) . . . . ? Co1 N3 C21 C22 -67.9(2) . . . . ? C10 N3 C21 C23 172.80(18) . . . . ? C9 N3 C21 C23 -64.6(2) . . . . ? Co1 N3 C21 C23 49.4(2) . . . . ? C10 N3 C21 C24 -65.2(2) . . . . ? C9 N3 C21 C24 57.3(2) . . . . ? Co1 N3 C21 C24 171.32(14) . . . . ? C12 C13 C14 C15 1.7(3) . . . . ? C9 N3 C10 C11 115.8(2) . . . . ? C21 N3 C10 C11 -119.60(19) . . . . ? Co1 N3 C10 C11 13.1(2) . . . . ? N4 C11 C10 N3 -10.8(3) . . . . ? C12 C11 C10 N3 172.34(19) . . . . ? C16 N1 C17 C19 -68.8(2) . . . . ? C3 N1 C17 C19 168.69(18) . . . . ? Co1 N1 C17 C19 44.7(2) . . . . ? C16 N1 C17 C18 52.8(2) . . . . ? C3 N1 C17 C18 -69.7(2) . . . . ? Co1 N1 C17 C18 166.35(15) . . . . ? C16 N1 C17 C20 173.53(18) . . . . ? C3 N1 C17 C20 51.0(2) . . . . ? Co1 N1 C17 C20 -72.9(2) . . . . ? C14 C13 C12 C11 -1.1(3) . . . . ? N4 C11 C12 C13 -1.3(3) . . . . ? C10 C11 C12 C13 175.5(2) . . . . ? N2 C4 C5 C6 -0.7(3) . . . . ? C3 C4 C5 C6 175.8(2) . . . . ? C4 C5 C6 C7 -0.3(4) . . . . ? C11 N4 C15 C14 -2.5(3) . . . . ? Co1 N4 C15 C14 -177.02(16) . . . . ? C11 N4 C15 C16 175.62(19) . . . . ? Co1 N4 C15 C16 1.1(2) . . . . ? C13 C14 C15 N4 0.1(3) . . . . ? C13 C14 C15 C16 -177.9(2) . . . . ? N1 C16 C15 N4 -35.8(3) . . . . ? N1 C16 C15 C14 142.3(2) . . . . ? C16 N1 C3 C4 112.5(2) . . . . ? C17 N1 C3 C4 -123.42(19) . . . . ? Co1 N1 C3 C4 9.9(2) . . . . ? N2 C4 C3 N1 -5.7(3) . . . . ? C5 C4 C3 N1 177.74(19) . . . . ? C10 N3 C9 C8 -62.4(2) . . . . ? C21 N3 C9 C8 173.72(17) . . . . ? Co1 N3 C9 C8 45.41(17) . . . . ? N2 C8 C9 N3 -39.5(2) . . . . ? C7 C8 C9 N3 137.5(2) . . . . ? N2 C8 C7 C6 0.1(3) . . . . ? C9 C8 C7 C6 -176.8(2) . . . . ? C5 C6 C7 C8 0.6(4) . . . . ?