#------------------------------------------------------------------------------ #$Date: 2026-03-06 04:50:19 +0000 (Fri, 06 Mar 2026) $ #$Revision: 304979 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064335.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_7064335 loop_ _publ_author_name 'Malik, Suvamoy' 'Jana, Narayan Ch.' 'Saren, Shibnath' 'Saha, Amrita' _publ_section_title ; Chelate ligand driven structural diversity and modeling studies on phenoxazinone synthase-like activity of cobalt (III) complexes ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D5NJ05015D _journal_year 2026 _chemical_formula_moiety 'C25 H28 Co N3 O5 S' _chemical_formula_sum 'C25 H28 Co N3 O5 S' _chemical_formula_weight 541.49 _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 mixed _atom_sites_solution_primary iterative _audit_creation_date 2025-06-17 _audit_creation_method ; Olex2 1.5 (compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254) ; _audit_update_record ; 2025-12-19 deposited with the CCDC. 2026-03-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 103.188(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.0785(5) _cell_length_b 14.3615(5) _cell_length_c 14.9258(6) _cell_measurement_reflns_used 8291 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 30.5760 _cell_measurement_theta_min 3.7140 _cell_volume 2520.83(17) _computing_cell_refinement 'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)' _computing_data_reduction 'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 100.00(10) _diffrn_detector_area_resol_mean 5.8140 _diffrn_detector_type 'Pilatus 200K' _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.784 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -60.00 10.00 0.50 22.16 -- 3.35 -51.00 -58.00 140 2 \w -2.00 51.00 0.50 22.16 -- -4.60 51.00 87.00 106 3 \w 3.00 48.00 0.50 22.16 -- 3.35 57.00-150.00 90 4 \w -13.00 28.00 0.50 22.16 -- 3.35 -99.00-120.00 82 5 \w -28.00 17.00 0.50 22.16 -- -4.60 77.00 120.00 90 6 \w -22.00 4.00 0.50 22.16 -- -4.60 77.00 30.00 52 7 \w -25.00 20.00 0.50 22.16 -- -4.60 77.00 90.00 90 8 \w -28.00 -2.00 0.50 22.16 -- -4.60 77.00-150.00 52 9 \w -15.00 17.00 0.50 22.16 -- -4.60 -99.00 -90.00 64 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Pilatus 200K' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0715 _diffrn_reflns_av_unetI/netI 0.0654 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.784 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 20672 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.784 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.537 _diffrn_reflns_theta_min 3.451 _exptl_absorpt_coefficient_mu 0.804 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.35252 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'dark brown' _exptl_crystal_density_diffrn 1.427 _exptl_crystal_description block _exptl_crystal_F_000 1128 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.857 _refine_diff_density_min -1.013 _refine_diff_density_rms 0.156 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.122 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 321 _refine_ls_number_reflns 6057 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.121 _refine_ls_R_factor_all 0.1673 _refine_ls_R_factor_gt 0.1041 _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^)+38.2060P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2069 _refine_ls_wR_factor_ref 0.2435 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3913 _reflns_number_total 6057 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj05015d2.cif _cod_data_source_block ss-02a_100k_auto _cod_original_cell_volume 2520.83(18) _cod_database_code 7064335 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula ' C H N O S Co' _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_max 0.924 _shelx_estimated_absorpt_t_min 0.856 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2. Restrained distances Co1-H35A \\sim Co1-H35B with sigma of 0.02 3.a Free rotating group: O35(H35A,H35B) 3.b Secondary CH2 refined with riding coordinates: C14(H14A,H14B), C13(H13A,H13B), C26(H26A,H26B), C32(H32A,H32B) 3.c Aromatic/amide H refined with riding coordinates: C16(H16), C11(H11), C22(H22), C6(H6), C20(H20), C8(H8), C27(H27), C33(H33) 3.d X=CH2 refined with riding coordinates: C34(H34A,H34B), C28(H28A,H28B) 3.e Idealised Me refined as rotating group: C24(H24A,H24B,H24C), C30(H30A,H30B,H30C) ; _shelx_res_file ; TITL ss-02a_100k_auto_a.res in P2(1)/n ss-02a_100k_auto.res created by SHELXL-2016/6 at 11:20:49 on 17-Jun-2025 REM Old TITL SS-02A_100K_auto in P2(1)/m REM SHELXT solution in P2(1)/n REM R1 0.210, Rweak 0.042, Alpha 0.055, Orientation as input REM Formula found by SHELXT: C24 N4 C28 S Co CELL 0.71073 12.078473 14.361533 14.925835 90 103.1881 90 ZERR 4 0.000518 0.000538 0.000579 0 0.0041 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Co N O S UNIT 100 112 4 12 20 4 SADI Co1 H35a Co1 H35b L.S. 4 PLAN 2 SIZE 0.1 0.2 0.2 TEMP -173.15(10) CONF MORE -1 BOND $H fmap 2 acta OMIT 3 15 8 REM REM REM WGHT 0.000000 38.206001 FVAR 0.56342 CO1 3 0.645506 0.557372 0.620216 11.00000 0.01897 0.02354 = 0.02374 0.00152 -0.00617 -0.00047 S2 6 0.778698 0.446818 0.917914 11.00000 0.06180 0.02571 = 0.02759 0.00190 -0.01634 0.00516 O25 5 0.622907 0.431405 0.585052 11.00000 0.01345 0.02730 = 0.02668 0.00091 -0.00436 0.00144 O23 5 0.558749 0.259459 0.572121 11.00000 0.01797 0.02610 = 0.03341 0.00401 -0.00671 -0.00424 AFIX 6 O35 5 0.606637 0.592900 0.490683 11.00000 0.00989 0.02791 = 0.03418 0.00149 -0.00210 0.00344 H35A 2 0.613248 0.540002 0.463989 11.00000 -1.50000 H35B 2 0.533658 0.601601 0.481729 11.00000 -1.50000 AFIX 0 O31 5 0.488929 0.560282 0.622226 11.00000 0.01706 0.02551 = 0.02119 0.00167 -0.00136 -0.00034 O29 5 0.274938 0.536025 0.605200 11.00000 0.01884 0.03536 = 0.03468 0.00348 0.00341 -0.00217 N12 4 0.670965 0.683469 0.655075 11.00000 0.00693 0.03092 = 0.02936 0.00278 -0.00681 -0.00654 N15 4 0.800052 0.556497 0.614397 11.00000 0.01956 0.02428 = 0.01550 0.00279 -0.00317 0.00018 N4 4 0.687970 0.520599 0.744455 11.00000 0.02431 0.02730 = 0.02764 0.00202 -0.00620 -0.00223 C16 1 0.860612 0.484268 0.614091 11.00000 0.01197 0.03157 = 0.02363 0.00344 0.00017 -0.00411 AFIX 43 H16 2 0.939598 0.494001 0.619164 11.00000 -1.20000 AFIX 0 C17 1 0.821920 0.389111 0.606847 11.00000 0.00436 0.02932 = 0.02823 0.00548 -0.00088 0.00052 C18 1 0.703693 0.370238 0.593511 11.00000 0.01311 0.02494 = 0.01743 0.00527 -0.00271 -0.00147 C10 1 0.434034 0.634969 0.633388 11.00000 0.01556 0.02881 = 0.01763 0.00312 -0.00130 -0.00169 C14 1 0.846246 0.649720 0.612969 11.00000 0.02368 0.02996 = 0.03347 0.00584 -0.00662 -0.00222 AFIX 23 H14A 2 0.827259 0.675242 0.549693 11.00000 -1.20000 H14B 2 0.930002 0.648764 0.635056 11.00000 -1.20000 AFIX 0 C11 1 0.596833 0.742761 0.666915 11.00000 0.01771 0.02101 = 0.02753 -0.00214 -0.00122 -0.00499 AFIX 43 H11 2 0.622798 0.803860 0.684992 11.00000 -1.20000 AFIX 0 C22 1 0.902812 0.317575 0.609214 11.00000 0.01165 0.03403 = 0.02777 0.00213 0.00335 -0.00036 AFIX 43 H22 2 0.981069 0.333102 0.618550 11.00000 -1.20000 AFIX 0 C5 1 0.476957 0.724624 0.655108 11.00000 0.02240 0.02654 = 0.02344 0.00243 -0.00443 -0.00411 C24 1 0.518863 0.165301 0.560746 11.00000 0.02244 0.02739 = 0.03773 0.00108 -0.00526 -0.00338 AFIX 137 H24A 2 0.538173 0.138407 0.505917 11.00000 -1.50000 H24B 2 0.436167 0.164323 0.553528 11.00000 -1.50000 H24C 2 0.554964 0.128761 0.615011 11.00000 -1.50000 AFIX 0 C3 1 0.727374 0.489083 0.815269 11.00000 0.02225 0.02049 = 0.03958 -0.00048 -0.00201 0.00073 C9 1 0.312501 0.625515 0.626381 11.00000 0.01569 0.03272 = 0.02490 0.00072 -0.00005 -0.00550 C6 1 0.406109 0.801082 0.665153 11.00000 0.03158 0.02813 = 0.02215 -0.00037 -0.00256 -0.00017 AFIX 43 H6 2 0.438980 0.861067 0.678228 11.00000 -1.20000 AFIX 0 C19 1 0.673691 0.273417 0.583761 11.00000 0.01837 0.02563 = 0.02654 0.00745 -0.00454 -0.00258 C20 1 0.752808 0.203684 0.584472 11.00000 0.02933 0.02792 = 0.02333 0.00325 -0.00439 0.00106 AFIX 43 H20 2 0.728454 0.140769 0.575713 11.00000 -1.20000 AFIX 0 C13 1 0.792363 0.708789 0.676594 11.00000 0.02321 0.02851 = 0.03253 0.00162 -0.00249 0.00051 AFIX 23 H13A 2 0.827854 0.695120 0.741836 11.00000 -1.20000 H13B 2 0.801874 0.775900 0.665182 11.00000 -1.20000 AFIX 0 C21 1 0.869842 0.225311 0.598154 11.00000 0.02088 0.02507 = 0.02895 0.00628 0.00128 -0.00029 C26 1 0.955465 0.147182 0.601897 11.00000 0.02609 0.02660 = 0.03520 0.00221 0.00058 0.00270 AFIX 23 H26A 2 0.985454 0.129499 0.667030 11.00000 -1.20000 H26B 2 0.915602 0.092268 0.569615 11.00000 -1.20000 AFIX 0 C8 1 0.244836 0.699078 0.636812 11.00000 0.01010 0.04314 = 0.02606 -0.00054 0.00249 0.00125 AFIX 43 H8 2 0.165728 0.689193 0.630910 11.00000 -1.20000 AFIX 0 C30 1 0.160747 0.515911 0.611294 11.00000 0.02174 0.04759 = 0.03533 0.00418 0.00344 0.00033 AFIX 137 H30A 2 0.107619 0.552864 0.565505 11.00000 -1.50000 H30B 2 0.151336 0.531586 0.673027 11.00000 -1.50000 H30C 2 0.145152 0.449519 0.599519 11.00000 -1.50000 AFIX 0 C7 1 0.290219 0.790097 0.656305 11.00000 0.03214 0.03665 = 0.02749 -0.00171 -0.00126 0.00623 C27 1 1.052617 0.170334 0.560548 11.00000 0.02916 0.04315 = 0.03610 -0.00432 0.00762 0.00332 AFIX 43 H27 2 1.035214 0.183623 0.496511 11.00000 -1.20000 AFIX 0 C32 1 0.213421 0.870495 0.665684 11.00000 0.03210 0.04019 = 0.03928 -0.00450 0.00256 0.00600 AFIX 23 H32A 2 0.260251 0.927302 0.681428 11.00000 -1.20000 H32B 2 0.160112 0.881320 0.605575 11.00000 -1.20000 AFIX 0 C34 1 0.036738 0.870438 0.726454 11.00000 0.03169 0.06454 = 0.05143 -0.01642 0.00428 0.00416 AFIX 93 H34A 2 -0.006604 0.892788 0.669233 11.00000 -1.20000 H34B 2 0.000855 0.858962 0.775773 11.00000 -1.20000 AFIX 0 C33 1 0.146130 0.855425 0.737363 11.00000 0.03324 0.04832 = 0.03845 -0.01007 0.00292 0.00176 AFIX 43 H33 2 0.186168 0.833085 0.795685 11.00000 -1.20000 AFIX 0 C28 1 1.159737 0.174309 0.603266 11.00000 0.03174 0.06939 = 0.04554 -0.00313 0.00807 0.00874 AFIX 93 H28A 2 1.181625 0.161612 0.667344 11.00000 -1.20000 H28B 2 1.215729 0.189895 0.570245 11.00000 -1.20000 AFIX 0 HKLF 4 REM ss-02a_100k_auto_a.res in P2(1)/n REM R1 = 0.1041 for 3913 Fo > 4sig(Fo) and 0.1673 for all 6057 data REM 321 parameters refined using 1 restraints END WGHT 0.0000 38.2039 REM Highest difference peak 1.857, deepest hole -1.013, 1-sigma level 0.156 Q1 1 0.5820 0.5555 0.6461 11.00000 0.05 1.86 Q2 1 0.5729 0.9428 0.6534 11.00000 0.05 1.80 ; _shelx_res_checksum 18782 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.225 _oxdiff_exptl_absorpt_empirical_full_min 0.494 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 0.64551(8) 0.55737(7) 0.62022(6) 0.0239(2) Uani 1 1 d D . . . . S2 S 0.7787(2) 0.44682(14) 0.91791(13) 0.0426(6) Uani 1 1 d . . . . . O1 O 0.6229(4) 0.4314(3) 0.5851(3) 0.0239(10) Uani 1 1 d . . . . . O2 O 0.5587(4) 0.2595(3) 0.5721(3) 0.0278(11) Uani 1 1 d . . . . . O5 O 0.6066(4) 0.5929(3) 0.4907(3) 0.0251(10) Uani 1 1 d G . . . . H35A H 0.613248 0.540002 0.463989 0.038 Uiso 1 1 d DG U . . . H35B H 0.533658 0.601601 0.481729 0.038 Uiso 1 1 d DG U . . . O3 O 0.4889(4) 0.5603(3) 0.6222(3) 0.0222(9) Uani 1 1 d . . . . . O4 O 0.2749(4) 0.5360(4) 0.6052(3) 0.0301(11) Uani 1 1 d . . . . . N2 N 0.6710(4) 0.6835(4) 0.6551(4) 0.0242(13) Uani 1 1 d . . . . . N1 N 0.8001(4) 0.5565(4) 0.6144(3) 0.0209(11) Uani 1 1 d . . . . . N3 N 0.6880(5) 0.5206(4) 0.7445(4) 0.0284(13) Uani 1 1 d . . . . . C11 C 0.8606(5) 0.4843(5) 0.6141(4) 0.0230(14) Uani 1 1 d . . . . . H16 H 0.939598 0.494001 0.619164 0.028 Uiso 1 1 calc R U . . . C9 C 0.8219(5) 0.3891(5) 0.6068(5) 0.0214(14) Uani 1 1 d . . . . . C8 C 0.7037(5) 0.3702(5) 0.5935(4) 0.0195(13) Uani 1 1 d . . . . . C16 C 0.4340(5) 0.6350(5) 0.6334(4) 0.0215(14) Uani 1 1 d . . . . . C12 C 0.8462(6) 0.6497(5) 0.6130(5) 0.0311(17) Uani 1 1 d . . . . . H14A H 0.827259 0.675242 0.549693 0.037 Uiso 1 1 calc R U . . . H14B H 0.930002 0.648764 0.635056 0.037 Uiso 1 1 calc R U . . . C14 C 0.5968(5) 0.7428(5) 0.6669(5) 0.0231(14) Uani 1 1 d . . . . . H11 H 0.622798 0.803860 0.684992 0.028 Uiso 1 1 calc R U . . . C10 C 0.9028(5) 0.3176(5) 0.6092(5) 0.0247(14) Uani 1 1 d . . . . . H22 H 0.981069 0.333102 0.618550 0.030 Uiso 1 1 calc R U . . . C15 C 0.4770(6) 0.7246(5) 0.6551(5) 0.0257(15) Uani 1 1 d . . . . . C7 C 0.5189(6) 0.1653(5) 0.5607(5) 0.0311(16) Uani 1 1 d . . . . . H24A H 0.538173 0.138407 0.505917 0.047 Uiso 1 1 calc R U . . . H24B H 0.436167 0.164323 0.553528 0.047 Uiso 1 1 calc R U . . . H24C H 0.554964 0.128761 0.615011 0.047 Uiso 1 1 calc R U . . . C25 C 0.7274(6) 0.4891(5) 0.8153(5) 0.0289(16) Uani 1 1 d . . . . . C17 C 0.3125(5) 0.6255(5) 0.6264(5) 0.0252(15) Uani 1 1 d . . . . . C21 C 0.4061(6) 0.8011(5) 0.6652(5) 0.0287(16) Uani 1 1 d . . . . . H6 H 0.438980 0.861067 0.678228 0.034 Uiso 1 1 calc R U . . . C6 C 0.6737(6) 0.2734(5) 0.5838(5) 0.0251(15) Uani 1 1 d . . . . . C5 C 0.7528(6) 0.2037(5) 0.5845(5) 0.0285(16) Uani 1 1 d . . . . . H20 H 0.728454 0.140769 0.575713 0.034 Uiso 1 1 calc R U . . . C13 C 0.7924(6) 0.7088(5) 0.6766(5) 0.0295(16) Uani 1 1 d . . . . . H13A H 0.827854 0.695120 0.741836 0.035 Uiso 1 1 calc R U . . . H13B H 0.801874 0.775900 0.665182 0.035 Uiso 1 1 calc R U . . . C4 C 0.8698(6) 0.2253(5) 0.5982(5) 0.0257(15) Uani 1 1 d . . . . . C3 C 0.9555(6) 0.1472(5) 0.6019(5) 0.0303(16) Uani 1 1 d . . . . . H26A H 0.985454 0.129499 0.667030 0.036 Uiso 1 1 calc R U . . . H26B H 0.915602 0.092268 0.569615 0.036 Uiso 1 1 calc R U . . . C19 C 0.2448(5) 0.6991(5) 0.6368(5) 0.0267(15) Uani 1 1 d . . . . . H8 H 0.165728 0.689193 0.630910 0.032 Uiso 1 1 calc R U . . . C18 C 0.1607(6) 0.5159(6) 0.6113(5) 0.0354(18) Uani 1 1 d . . . . . H30A H 0.107619 0.552864 0.565505 0.053 Uiso 1 1 calc R U . . . H30B H 0.151336 0.531586 0.673027 0.053 Uiso 1 1 calc R U . . . H30C H 0.145152 0.449519 0.599519 0.053 Uiso 1 1 calc R U . . . C20 C 0.2902(7) 0.7901(6) 0.6563(5) 0.0334(17) Uani 1 1 d . . . . . C2 C 1.0526(7) 0.1703(6) 0.5605(6) 0.0361(18) Uani 1 1 d . . . . . H27 H 1.035214 0.183623 0.496511 0.043 Uiso 1 1 calc R U . . . C22 C 0.2134(7) 0.8705(6) 0.6657(6) 0.0381(19) Uani 1 1 d . . . . . H32A H 0.260251 0.927302 0.681428 0.046 Uiso 1 1 calc R U . . . H32B H 0.160112 0.881320 0.605575 0.046 Uiso 1 1 calc R U . . . C24 C 0.0367(7) 0.8704(7) 0.7265(7) 0.050(2) Uani 1 1 d . . . . . H34A H -0.006604 0.892788 0.669233 0.060 Uiso 1 1 calc R U . . . H34B H 0.000855 0.858962 0.775773 0.060 Uiso 1 1 calc R U . . . C23 C 0.1461(7) 0.8554(6) 0.7374(6) 0.041(2) Uani 1 1 d . . . . . H33 H 0.186168 0.833085 0.795685 0.049 Uiso 1 1 calc R U . . . C1 C 1.1597(7) 0.1743(7) 0.6033(6) 0.049(2) Uani 1 1 d . . . . . H28A H 1.181625 0.161612 0.667344 0.059 Uiso 1 1 calc R U . . . H28B H 1.215729 0.189895 0.570245 0.059 Uiso 1 1 calc R U . . . 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 0.0190(4) 0.0235(5) 0.0237(4) 0.0015(4) -0.0062(3) -0.0005(4) S2 0.0618(14) 0.0257(10) 0.0276(9) 0.0019(8) -0.0163(9) 0.0052(10) O1 0.013(2) 0.027(3) 0.027(2) 0.0009(19) -0.0044(17) 0.0014(19) O2 0.018(2) 0.026(3) 0.033(3) 0.004(2) -0.0067(19) -0.004(2) O5 0.010(2) 0.028(3) 0.034(3) 0.001(2) -0.0021(18) 0.0034(18) O3 0.017(2) 0.026(2) 0.021(2) 0.0017(19) -0.0014(17) 0.000(2) O4 0.019(2) 0.035(3) 0.035(3) 0.003(2) 0.003(2) -0.002(2) N2 0.007(2) 0.031(3) 0.029(3) 0.003(2) -0.007(2) -0.007(2) N1 0.020(3) 0.024(3) 0.016(2) 0.003(2) -0.0032(19) 0.000(2) N3 0.024(3) 0.027(3) 0.028(3) 0.002(2) -0.006(2) -0.002(2) C11 0.012(3) 0.032(4) 0.024(3) 0.003(3) 0.000(2) -0.004(3) C9 0.004(3) 0.029(4) 0.028(3) 0.005(3) -0.001(2) 0.001(2) C8 0.013(3) 0.025(3) 0.017(3) 0.005(2) -0.003(2) -0.001(2) C16 0.016(3) 0.029(4) 0.018(3) 0.003(3) -0.001(2) -0.002(3) C12 0.024(4) 0.030(4) 0.033(4) 0.006(3) -0.007(3) -0.002(3) C14 0.018(3) 0.021(3) 0.028(3) -0.002(3) -0.001(3) -0.005(3) C10 0.012(3) 0.034(4) 0.028(3) 0.002(3) 0.003(2) 0.000(3) C15 0.022(3) 0.027(4) 0.023(3) 0.002(3) -0.004(3) -0.004(3) C7 0.022(3) 0.027(4) 0.038(4) 0.001(3) -0.005(3) -0.003(3) C25 0.022(3) 0.020(3) 0.040(4) 0.000(3) -0.002(3) 0.001(3) C17 0.016(3) 0.033(4) 0.025(3) 0.001(3) 0.000(3) -0.006(3) C21 0.032(4) 0.028(4) 0.022(3) 0.000(3) -0.003(3) 0.000(3) C6 0.018(3) 0.026(4) 0.027(3) 0.007(3) -0.005(3) -0.003(3) C5 0.029(4) 0.028(4) 0.023(3) 0.003(3) -0.004(3) 0.001(3) C13 0.023(4) 0.029(4) 0.033(4) 0.002(3) -0.002(3) 0.001(3) C4 0.021(3) 0.025(4) 0.029(4) 0.006(3) 0.001(3) 0.000(3) C3 0.026(4) 0.027(4) 0.035(4) 0.002(3) 0.001(3) 0.003(3) C19 0.010(3) 0.043(4) 0.026(3) -0.001(3) 0.002(2) 0.001(3) C18 0.022(4) 0.048(5) 0.035(4) 0.004(3) 0.003(3) 0.000(3) C20 0.032(4) 0.037(4) 0.027(4) -0.002(3) -0.001(3) 0.006(3) C2 0.029(4) 0.043(5) 0.036(4) -0.004(3) 0.008(3) 0.003(3) C22 0.032(4) 0.040(5) 0.039(4) -0.005(4) 0.003(3) 0.006(4) C24 0.032(4) 0.065(7) 0.051(5) -0.016(5) 0.004(4) 0.004(4) C23 0.033(4) 0.048(5) 0.038(4) -0.010(4) 0.003(3) 0.002(4) C1 0.032(5) 0.069(7) 0.046(5) -0.003(5) 0.008(4) 0.009(4) 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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 O1 Co1 O5 89.3(2) . . ? O1 Co1 O3 86.8(2) . . ? O1 Co1 N2 178.9(2) . . ? O1 Co1 N1 93.6(2) . . ? O3 Co1 O5 89.69(19) . . ? N2 Co1 O5 90.5(2) . . ? N2 Co1 O3 94.3(2) . . ? N1 Co1 O5 88.5(2) . . ? N1 Co1 O3 178.1(2) . . ? N1 Co1 N2 85.3(2) . . ? N3 Co1 O1 89.7(2) . . ? N3 Co1 O5 177.8(3) . . ? N3 Co1 O3 92.2(2) . . ? N3 Co1 N2 90.4(3) . . ? N3 Co1 N1 89.6(2) . . ? C8 O1 Co1 124.4(4) . . ? C6 O2 C7 117.1(6) . . ? Co1 O5 H35A 101.5 . . ? Co1 O5 H35B 101.3 . . ? H35A O5 H35B 104.5 . . ? C16 O3 Co1 124.2(4) . . ? C17 O4 C18 116.5(6) . . ? C14 N2 Co1 127.0(5) . . ? C14 N2 C13 120.0(6) . . ? C13 N2 Co1 112.8(5) . . ? C11 N1 Co1 125.6(5) . . ? C11 N1 C12 122.0(6) . . ? C12 N1 Co1 112.4(5) . . ? C25 N3 Co1 168.3(7) . . ? N1 C11 H16 116.6 . . ? N1 C11 C9 126.7(6) . . ? C9 C11 H16 116.6 . . ? C8 C9 C11 119.3(6) . . ? C10 C9 C11 118.5(6) . . ? C10 C9 C8 122.1(6) . . ? O1 C8 C9 126.4(6) . . ? O1 C8 C6 118.6(6) . . ? C9 C8 C6 114.9(6) . . ? O3 C16 C15 128.4(6) . . ? O3 C16 C17 116.9(6) . . ? C15 C16 C17 114.7(6) . . ? N1 C12 H14A 110.4 . . ? N1 C12 H14B 110.4 . . ? N1 C12 C13 106.5(6) . . ? H14A C12 H14B 108.6 . . ? C13 C12 H14A 110.4 . . ? C13 C12 H14B 110.4 . . ? N2 C14 H11 117.3 . . ? N2 C14 C15 125.4(6) . . ? C15 C14 H11 117.3 . . ? C9 C10 H22 119.5 . . ? C4 C10 C9 121.0(6) . . ? C4 C10 H22 119.5 . . ? C16 C15 C14 120.2(7) . . ? C16 C15 C21 122.4(6) . . ? C21 C15 C14 117.4(6) . . ? O2 C7 H24A 109.5 . . ? O2 C7 H24B 109.5 . . ? O2 C7 H24C 109.5 . . ? H24A C7 H24B 109.5 . . ? H24A C7 H24C 109.5 . . ? H24B C7 H24C 109.5 . . ? N3 C25 S2 177.2(7) . . ? O4 C17 C16 112.2(6) . . ? C19 C17 O4 125.0(6) . . ? C19 C17 C16 122.7(7) . . ? C15 C21 H6 119.3 . . ? C20 C21 C15 121.5(7) . . ? C20 C21 H6 119.3 . . ? O2 C6 C8 112.2(6) . . ? O2 C6 C5 124.9(6) . . ? C5 C6 C8 122.9(6) . . ? C6 C5 H20 119.7 . . ? C6 C5 C4 120.5(7) . . ? C4 C5 H20 119.7 . . ? N2 C13 C12 105.8(6) . . ? N2 C13 H13A 110.6 . . ? N2 C13 H13B 110.6 . . ? C12 C13 H13A 110.6 . . ? C12 C13 H13B 110.6 . . ? H13A C13 H13B 108.7 . . ? C10 C4 C5 118.6(7) . . ? C10 C4 C3 121.9(6) . . ? C5 C4 C3 119.5(6) . . ? C4 C3 H26A 108.6 . . ? C4 C3 H26B 108.6 . . ? H26A C3 H26B 107.6 . . ? C2 C3 C4 114.6(6) . . ? C2 C3 H26A 108.6 . . ? C2 C3 H26B 108.6 . . ? C17 C19 H8 119.3 . . ? C17 C19 C20 121.4(6) . . ? C20 C19 H8 119.3 . . ? O4 C18 H30A 109.5 . . ? O4 C18 H30B 109.5 . . ? O4 C18 H30C 109.5 . . ? H30A C18 H30B 109.5 . . ? H30A C18 H30C 109.5 . . ? H30B C18 H30C 109.5 . . ? C21 C20 C19 117.3(7) . . ? C21 C20 C22 122.3(7) . . ? C19 C20 C22 120.4(7) . . ? C3 C2 H27 116.7 . . ? C1 C2 C3 126.6(8) . . ? C1 C2 H27 116.7 . . ? C20 C22 H32A 108.8 . . ? C20 C22 H32B 108.8 . . ? H32A C22 H32B 107.7 . . ? C23 C22 C20 113.6(7) . . ? C23 C22 H32A 108.8 . . ? C23 C22 H32B 108.8 . . ? H34A C24 H34B 120.0 . . ? C23 C24 H34A 120.0 . . ? C23 C24 H34B 120.0 . . ? C22 C23 H33 117.2 . . ? C24 C23 C22 125.6(9) . . ? C24 C23 H33 117.2 . . ? C2 C1 H28A 120.0 . . ? C2 C1 H28B 120.0 . . ? H28A C1 H28B 120.0 . . ? 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 O1 1.886(5) . ? Co1 O5 1.951(5) . ? Co1 O3 1.899(5) . ? Co1 N2 1.890(6) . ? Co1 N1 1.888(6) . ? Co1 N3 1.883(6) . ? S2 C25 1.633(8) . ? O1 C8 1.298(8) . ? O2 C7 1.433(9) . ? O2 C6 1.374(8) . ? O5 H35A 0.8699 . ? O5 H35B 0.8699 . ? O3 C16 1.292(8) . ? O4 C17 1.376(9) . ? O4 C18 1.432(8) . ? N2 C14 1.277(9) . ? N2 C13 1.473(8) . ? N1 C11 1.270(9) . ? N1 C12 1.452(9) . ? N3 C25 1.148(9) . ? C11 H16 0.9500 . ? C11 C9 1.440(10) . ? C9 C8 1.422(8) . ? C9 C10 1.413(9) . ? C8 C6 1.436(9) . ? C16 C15 1.398(10) . ? C16 C17 1.454(9) . ? C12 H14A 0.9900 . ? C12 H14B 0.9900 . ? C12 C13 1.525(11) . ? C14 H11 0.9500 . ? C14 C15 1.442(9) . ? C10 H22 0.9500 . ? C10 C4 1.383(10) . ? C15 C21 1.421(10) . ? C7 H24A 0.9800 . ? C7 H24B 0.9800 . ? C7 H24C 0.9800 . ? C17 C19 1.366(10) . ? C21 H6 0.9500 . ? C21 C20 1.385(11) . ? C6 C5 1.383(10) . ? C5 H20 0.9500 . ? C5 C4 1.416(10) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C4 C3 1.518(10) . ? C3 H26A 0.9900 . ? C3 H26B 0.9900 . ? C3 C2 1.483(11) . ? C19 H8 0.9500 . ? C19 C20 1.422(11) . ? C18 H30A 0.9800 . ? C18 H30B 0.9800 . ? C18 H30C 0.9800 . ? C20 C22 1.507(11) . ? C2 H27 0.9500 . ? C2 C1 1.307(11) . ? C22 H32A 0.9900 . ? C22 H32B 0.9900 . ? C22 C23 1.500(12) . ? C24 H34A 0.9500 . ? C24 H34B 0.9500 . ? C24 C23 1.312(12) . ? C23 H33 0.9500 . ? C1 H28A 0.9500 . ? C1 H28B 0.9500 . ? 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 Co1 O1 C8 C9 -17.5(9) . . . . ? Co1 O1 C8 C6 166.2(5) . . . . ? Co1 O3 C16 C15 -7.1(9) . . . . ? Co1 O3 C16 C17 175.6(4) . . . . ? Co1 N2 C14 C15 -0.4(10) . . . . ? Co1 N2 C13 C12 33.0(7) . . . . ? Co1 N1 C11 C9 8.1(10) . . . . ? Co1 N1 C12 C13 37.1(6) . . . . ? O1 Co1 O3 C16 -172.3(5) . . . . ? O1 Co1 N1 C11 -17.5(6) . . . . ? O1 Co1 N1 C12 164.2(4) . . . . ? O1 Co1 N3 C25 56(3) . . . . ? O1 C8 C6 O2 -4.0(9) . . . . ? O1 C8 C6 C5 174.8(6) . . . . ? O2 C6 C5 C4 -179.2(6) . . . . ? O5 Co1 O1 C8 110.3(5) . . . . ? O5 Co1 O3 C16 -83.0(5) . . . . ? O5 Co1 N2 C14 85.6(6) . . . . ? O5 Co1 N2 C13 -99.4(5) . . . . ? O5 Co1 N1 C11 -106.8(6) . . . . ? O5 Co1 N1 C12 75.0(4) . . . . ? O3 Co1 O1 C8 -160.0(5) . . . . ? O3 Co1 N2 C14 -4.1(6) . . . . ? O3 Co1 N2 C13 170.9(5) . . . . ? O3 Co1 N3 C25 143(3) . . . . ? O3 C16 C15 C14 0.7(11) . . . . ? O3 C16 C15 C21 179.8(6) . . . . ? O3 C16 C17 O4 -2.1(8) . . . . ? O3 C16 C17 C19 180.0(6) . . . . ? O4 C17 C19 C20 -178.3(7) . . . . ? N2 Co1 O3 C16 7.5(5) . . . . ? N2 Co1 N1 C11 162.6(6) . . . . ? N2 Co1 N1 C12 -15.7(4) . . . . ? N2 Co1 N3 C25 -123(3) . . . . ? N2 C14 C15 C16 3.4(11) . . . . ? N2 C14 C15 C21 -175.7(7) . . . . ? N1 Co1 O1 C8 21.8(5) . . . . ? N1 Co1 N2 C14 174.0(6) . . . . ? N1 Co1 N2 C13 -11.0(5) . . . . ? N1 Co1 N3 C25 -38(3) . . . . ? N1 C11 C9 C8 3.8(11) . . . . ? N1 C11 C9 C10 -179.0(6) . . . . ? N1 C12 C13 N2 -43.6(7) . . . . ? N3 Co1 O1 C8 -67.8(5) . . . . ? N3 Co1 O3 C16 98.1(5) . . . . ? N3 Co1 N2 C14 -96.4(6) . . . . ? N3 Co1 N2 C13 78.6(5) . . . . ? N3 Co1 N1 C11 72.1(6) . . . . ? N3 Co1 N1 C12 -106.1(5) . . . . ? C11 N1 C12 C13 -141.2(6) . . . . ? C11 C9 C8 O1 1.4(10) . . . . ? C11 C9 C8 C6 177.8(6) . . . . ? C11 C9 C10 C4 -176.9(6) . . . . ? C9 C8 C6 O2 179.3(6) . . . . ? C9 C8 C6 C5 -1.8(10) . . . . ? C9 C10 C4 C5 -0.1(10) . . . . ? C9 C10 C4 C3 -179.1(6) . . . . ? C8 C9 C10 C4 0.3(10) . . . . ? C8 C6 C5 C4 2.1(11) . . . . ? C16 C15 C21 C20 1.8(11) . . . . ? C16 C17 C19 C20 -0.7(11) . . . . ? C12 N1 C11 C9 -173.8(6) . . . . ? C14 N2 C13 C12 -151.6(6) . . . . ? C14 C15 C21 C20 -179.1(7) . . . . ? C10 C9 C8 O1 -175.7(6) . . . . ? C10 C9 C8 C6 0.6(9) . . . . ? C10 C4 C3 C2 -36.7(10) . . . . ? C15 C16 C17 O4 -179.8(6) . . . . ? C15 C16 C17 C19 2.3(10) . . . . ? C15 C21 C20 C19 0.1(11) . . . . ? C15 C21 C20 C22 -179.3(7) . . . . ? C7 O2 C6 C8 179.4(6) . . . . ? C7 O2 C6 C5 0.6(10) . . . . ? C17 C16 C15 C14 178.1(6) . . . . ? C17 C16 C15 C21 -2.8(10) . . . . ? C17 C19 C20 C21 -0.6(11) . . . . ? C17 C19 C20 C22 178.8(7) . . . . ? C21 C20 C22 C23 -124.2(8) . . . . ? C6 C5 C4 C10 -1.1(10) . . . . ? C6 C5 C4 C3 177.9(7) . . . . ? C5 C4 C3 C2 144.3(7) . . . . ? C13 N2 C14 C15 -175.1(6) . . . . ? C4 C3 C2 C1 116.7(10) . . . . ? C19 C20 C22 C23 56.5(10) . . . . ? C18 O4 C17 C16 170.3(6) . . . . ? C18 O4 C17 C19 -11.9(10) . . . . ? C20 C22 C23 C24 -132.7(10) . . . . ?