#------------------------------------------------------------------------------ #$Date: 2026-04-05 13:22:57 +0100 (Sun, 05 Apr 2026) $ #$Revision: 305419 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064334.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_7064334 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 the phenoxazinone synthase-like activity of cobalt(iii) complexes ; _journal_issue 13 _journal_name_full 'New Journal of Chemistry' _journal_page_first 5669 _journal_page_last 5678 _journal_paper_doi 10.1039/D5NJ05015D _journal_volume 50 _journal_year 2026 _chemical_formula_moiety 'C15 H20 Co N3 O3 S' _chemical_formula_sum 'C15 H20 Co N3 O3 S' _chemical_formula_weight 381.33 _space_group_crystal_system monoclinic _space_group_IT_number 13 _space_group_name_Hall '-P 2yc' _space_group_name_H-M_alt 'P 1 2/c 1' _atom_sites_solution_hydrogens geom _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 ; 2025-06-24 deposited with the CCDC. 2026-03-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 107.570(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.1748(8) _cell_length_b 8.1368(4) _cell_length_c 18.3700(13) _cell_measurement_reflns_used 14719 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 30.4430 _cell_measurement_theta_min 3.5420 _cell_volume 1592.41(19) _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 0.989 _diffrn_measured_fraction_theta_max 0.761 _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 -65.00 13.00 0.50 2.40 -- 3.20 -12.00 -87.00 156 2 \w -15.00 65.00 0.50 2.40 -- -4.45 12.00 84.00 160 3 \w -15.00 30.00 0.50 2.40 -- -4.45 -99.00-150.00 90 4 \w -10.00 31.00 0.50 2.40 -- -4.45 19.00 150.00 82 ; _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 0.0365 _diffrn_reflns_av_unetI/netI 0.0378 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.761 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 11787 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.761 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.526 _diffrn_reflns_theta_min 3.429 _exptl_absorpt_coefficient_mu 1.227 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.90104 _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 green' _exptl_crystal_density_diffrn 1.591 _exptl_crystal_description block _exptl_crystal_F_000 792 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.637 _refine_diff_density_min -0.327 _refine_diff_density_rms 0.079 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 210 _refine_ls_number_reflns 3715 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.0439 _refine_ls_R_factor_gt 0.0353 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.6983P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0903 _refine_ls_wR_factor_ref 0.0952 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3135 _reflns_number_total 3715 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj05015d2.cif _cod_data_source_block ss02-nico_a_100k_auto _cod_depositor_comments 'Adding full bibliography for 7064334--7064335.cif.' _cod_database_code 7064334 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula 'C H N O Co S' _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 0.887 _shelx_estimated_absorpt_t_min 0.791 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: N2(H2A,H2B), C13(H13A,H13B), C12(H12A,H12B), C6(H6A,H6B) 2.b Aromatic/amide H refined with riding coordinates: C11(H11), C9(H9), C4(H4), C7(H7) 2.c X=CH2 refined with riding coordinates: C8(H8A,H8B) 2.d Idealised Me refined as rotating group: C14(H14A,H14B,H14C), C3(H3A,H3B,H3C) ; _shelx_res_file ; TITL ss02-nico_a_100k_auto_a.res in P2/c ss02-nico_a_100k_auto.res created by SHELXL-2016/6 at 11:19:11 on 17-Jun-2025 REM Old TITL SS02-NiCo_A_100K_auto in P2/c REM SHELXT solution in P2/c REM R1 0.082, Rweak 0.002, Alpha 0.032, Orientation as input REM Formula found by SHELXT: C3 N3 O4 S Co CELL 0.71073 11.1748 8.1368 18.37 90 107.57 90 ZERR 4 0.0008 0.0004 0.0013 0 0.007 0 LATT 1 SYMM -X,+Y,0.5-Z SFAC C H Co N O S UNIT 60 80 4 12 12 4 L.S. 20 PLAN 5 SIZE 0.1 0.2 0.2 TEMP -173.15(10) CONF MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.049600 0.698300 FVAR 0.79227 CO1 3 0.543438 0.457642 0.435482 11.00000 0.01394 0.01903 = 0.01569 0.00024 0.00600 0.00163 S1 6 0.682425 0.795773 0.270270 11.00000 0.02609 0.02495 = 0.02457 0.00178 0.01059 -0.00412 O3 5 0.470088 0.352715 0.504332 11.00000 0.01850 0.01776 = 0.01885 0.00067 0.00824 0.00112 O1 5 0.703590 0.427201 0.505582 11.00000 0.01532 0.02944 = 0.01834 -0.00119 0.00564 0.00453 O2 5 0.923428 0.455609 0.603880 11.00000 0.01838 0.04069 = 0.03209 -0.00411 0.00387 0.00353 N2 4 0.372675 0.478252 0.365014 11.00000 0.01753 0.02365 = 0.01789 0.00189 0.00562 0.00156 AFIX 23 H2A 2 0.315746 0.466451 0.391120 11.00000 -1.20000 H2B 2 0.362259 0.579613 0.343058 11.00000 -1.20000 AFIX 0 N1 4 0.552567 0.260964 0.383123 11.00000 0.02128 0.02365 = 0.01852 -0.00215 0.00715 -0.00040 N3 4 0.608290 0.582495 0.368083 11.00000 0.01772 0.02579 = 0.01849 0.00055 0.00730 -0.00043 C1 1 0.793577 0.345943 0.489726 11.00000 0.02025 0.02786 = 0.02696 0.00135 0.01039 0.00463 C13 1 0.351785 0.349748 0.305001 11.00000 0.02282 0.03178 = 0.02157 -0.00232 0.00203 -0.00068 AFIX 23 H13A 2 0.378575 0.390482 0.261573 11.00000 -1.20000 H13B 2 0.261591 0.321023 0.285894 11.00000 -1.20000 AFIX 0 C15 1 0.638315 0.672043 0.327471 11.00000 0.01604 0.02407 = 0.01929 -0.00493 0.00436 0.00006 C11 1 0.654355 0.189360 0.381509 11.00000 0.02971 0.02535 = 0.02110 -0.00079 0.01005 0.00692 AFIX 43 H11 2 0.647440 0.099094 0.347685 11.00000 -1.20000 AFIX 0 C10 1 0.778204 0.237131 0.427663 11.00000 0.02179 0.03068 = 0.02670 -0.00012 0.00945 0.00661 C12 1 0.428235 0.200209 0.340220 11.00000 0.02530 0.02798 = 0.02483 -0.00535 0.00437 -0.00148 AFIX 23 H12A 2 0.388795 0.142703 0.374599 11.00000 -1.20000 H12B 2 0.434344 0.122697 0.299952 11.00000 -1.20000 AFIX 0 C14 1 0.522383 0.204293 0.540975 11.00000 0.04454 0.02646 = 0.03348 0.00235 0.01529 0.00416 AFIX 137 H14A 2 0.527091 0.123348 0.502432 11.00000 -1.50000 H14B 2 0.469286 0.161437 0.570435 11.00000 -1.50000 H14C 2 0.606870 0.225644 0.575353 11.00000 -1.50000 AFIX 0 C2 1 0.917149 0.362042 0.541398 11.00000 0.02027 0.03414 = 0.02967 0.00069 0.00806 0.00278 C9 1 0.884925 0.163869 0.413240 11.00000 0.03137 0.03648 = 0.03362 -0.00080 0.01715 0.00968 AFIX 43 H9 2 0.873369 0.093103 0.370534 11.00000 -1.20000 AFIX 0 C4 1 1.018292 0.289657 0.525817 11.00000 0.01841 0.04226 = 0.04121 0.00323 0.00784 0.00498 AFIX 43 H4 2 1.099992 0.304766 0.560433 11.00000 -1.20000 AFIX 0 C5 1 1.003405 0.194174 0.460023 11.00000 0.02759 0.03843 = 0.04664 0.00564 0.01829 0.01216 C6 1 1.121060 0.127458 0.444640 11.00000 0.02810 0.05002 = 0.05957 0.00225 0.02224 0.01233 AFIX 23 H6A 2 1.191258 0.204426 0.466739 11.00000 -1.20000 H6B 2 1.143170 0.020960 0.471387 11.00000 -1.20000 AFIX 0 C3 1 1.044021 0.464897 0.659936 11.00000 0.02289 0.05567 = 0.03879 -0.00242 -0.00031 0.00182 AFIX 137 H3A 2 1.104781 0.511392 0.636740 11.00000 -1.50000 H3B 2 1.071080 0.354462 0.679291 11.00000 -1.50000 H3C 2 1.038858 0.535204 0.702200 11.00000 -1.50000 AFIX 0 C8 1 1.129859 -0.033920 0.331936 11.00000 0.04173 0.07601 = 0.05778 0.00279 0.02998 0.01730 AFIX 93 H8A 2 1.155330 -0.129327 0.362504 11.00000 -1.20000 H8B 2 1.119614 -0.038180 0.278717 11.00000 -1.20000 AFIX 0 C7 1 1.108909 0.103219 0.363102 11.00000 0.04987 0.06069 = 0.07170 0.02377 0.04533 0.02726 AFIX 43 H7 2 1.083616 0.195473 0.330360 11.00000 -1.20000 AFIX 0 HKLF 4 REM ss02-nico_a_100k_auto_a.res in P2/c REM R1 = 0.0353 for 3135 Fo > 4sig(Fo) and 0.0439 for all 3715 data REM 210 parameters refined using 0 restraints END WGHT 0.0496 0.6982 REM Highest difference peak 0.637, deepest hole -0.327, 1-sigma level 0.079 Q1 1 0.7402 0.7321 0.2818 11.00000 0.05 0.64 Q2 1 0.5712 0.5466 0.4347 11.00000 0.05 0.44 Q3 1 0.5639 0.3157 0.4153 11.00000 0.05 0.40 Q4 1 0.4149 0.2826 0.3116 11.00000 0.05 0.39 Q5 1 0.6942 0.8935 0.2913 11.00000 0.05 0.39 ; _shelx_res_checksum 71917 _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 1.156 _oxdiff_exptl_absorpt_empirical_full_min 0.869 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, 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 0.54344(2) 0.45764(3) 0.43548(2) 0.01588(10) Uani 1 1 d . . . . . S1 S 0.68242(5) 0.79577(7) 0.27027(3) 0.02455(14) Uani 1 1 d . . . . . O3 O 0.47009(13) 0.35272(16) 0.50433(7) 0.0178(3) Uani 1 1 d . . . . . O1 O 0.70359(14) 0.42720(18) 0.50558(8) 0.0209(3) Uani 1 1 d . . . . . O2 O 0.92343(15) 0.4556(2) 0.60388(9) 0.0312(4) Uani 1 1 d . . . . . N2 N 0.37267(17) 0.4783(2) 0.36501(10) 0.0196(4) Uani 1 1 d . . . . . H2A H 0.315746 0.466451 0.391120 0.024 Uiso 1 1 calc R U . . . H2B H 0.362259 0.579613 0.343058 0.024 Uiso 1 1 calc R U . . . N1 N 0.55257(17) 0.2610(2) 0.38312(9) 0.0209(4) Uani 1 1 d . . . . . N3 N 0.60829(16) 0.5825(2) 0.36808(9) 0.0203(4) Uani 1 1 d . . . . . C1 C 0.7936(2) 0.3459(3) 0.48973(12) 0.0243(4) Uani 1 1 d . . . . . C13 C 0.3518(2) 0.3497(3) 0.30500(12) 0.0264(5) Uani 1 1 d . . . . . H13A H 0.378575 0.390482 0.261573 0.032 Uiso 1 1 calc R U . . . H13B H 0.261591 0.321023 0.285894 0.032 Uiso 1 1 calc R U . . . C15 C 0.63832(19) 0.6720(3) 0.32747(11) 0.0200(4) Uani 1 1 d . . . . . C11 C 0.6544(2) 0.1894(3) 0.38151(12) 0.0249(5) Uani 1 1 d . . . . . H11 H 0.647440 0.099094 0.347685 0.030 Uiso 1 1 calc R U . . . C10 C 0.7782(2) 0.2371(3) 0.42766(13) 0.0259(5) Uani 1 1 d . . . . . C12 C 0.4282(2) 0.2002(3) 0.34022(13) 0.0267(5) Uani 1 1 d . . . . . H12A H 0.388795 0.142703 0.374599 0.032 Uiso 1 1 calc R U . . . H12B H 0.434344 0.122697 0.299952 0.032 Uiso 1 1 calc R U . . . C14 C 0.5224(3) 0.2043(3) 0.54098(14) 0.0340(6) Uani 1 1 d . . . . . H14A H 0.527091 0.123348 0.502432 0.051 Uiso 1 1 calc R U . . . H14B H 0.469286 0.161437 0.570435 0.051 Uiso 1 1 calc R U . . . H14C H 0.606870 0.225644 0.575353 0.051 Uiso 1 1 calc R U . . . C2 C 0.9171(2) 0.3620(3) 0.54140(13) 0.0279(5) Uani 1 1 d . . . . . C9 C 0.8849(2) 0.1639(3) 0.41324(14) 0.0322(5) Uani 1 1 d . . . . . H9 H 0.873369 0.093103 0.370534 0.039 Uiso 1 1 calc R U . . . C4 C 1.0183(2) 0.2897(3) 0.52582(15) 0.0342(5) Uani 1 1 d . . . . . H4 H 1.099992 0.304766 0.560433 0.041 Uiso 1 1 calc R U . . . C5 C 1.0034(2) 0.1942(3) 0.46002(15) 0.0360(6) Uani 1 1 d . . . . . C6 C 1.1211(3) 0.1275(4) 0.44464(17) 0.0439(7) Uani 1 1 d . . . . . H6A H 1.191258 0.204426 0.466739 0.053 Uiso 1 1 calc R U . . . H6B H 1.143170 0.020960 0.471387 0.053 Uiso 1 1 calc R U . . . C3 C 1.0440(2) 0.4649(4) 0.65994(16) 0.0412(6) Uani 1 1 d . . . . . H3A H 1.104781 0.511392 0.636740 0.062 Uiso 1 1 calc R U . . . H3B H 1.071080 0.354462 0.679291 0.062 Uiso 1 1 calc R U . . . H3C H 1.038858 0.535204 0.702200 0.062 Uiso 1 1 calc R U . . . C8 C 1.1299(3) -0.0339(4) 0.3319(2) 0.0552(8) Uani 1 1 d . . . . . H8A H 1.155330 -0.129327 0.362504 0.066 Uiso 1 1 calc R U . . . H8B H 1.119614 -0.038180 0.278717 0.066 Uiso 1 1 calc R U . . . C7 C 1.1089(3) 0.1032(4) 0.36310(19) 0.0548(9) Uani 1 1 d . . . . . H7 H 1.083616 0.195473 0.330360 0.066 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 0.01394(16) 0.01903(16) 0.01569(16) 0.00024(9) 0.00600(11) 0.00163(10) S1 0.0261(3) 0.0249(3) 0.0246(3) 0.00178(19) 0.0106(2) -0.0041(2) O3 0.0185(7) 0.0178(7) 0.0188(7) 0.0007(5) 0.0082(5) 0.0011(6) O1 0.0153(7) 0.0294(8) 0.0183(7) -0.0012(6) 0.0056(6) 0.0045(6) O2 0.0184(8) 0.0407(10) 0.0321(9) -0.0041(7) 0.0039(7) 0.0035(7) N2 0.0175(9) 0.0237(9) 0.0179(8) 0.0019(6) 0.0056(7) 0.0016(7) N1 0.0213(9) 0.0236(9) 0.0185(9) -0.0021(7) 0.0071(7) -0.0004(7) N3 0.0177(9) 0.0258(9) 0.0185(9) 0.0006(7) 0.0073(7) -0.0004(7) C1 0.0202(11) 0.0279(11) 0.0270(11) 0.0013(8) 0.0104(9) 0.0046(9) C13 0.0228(11) 0.0318(12) 0.0216(11) -0.0023(9) 0.0020(9) -0.0007(9) C15 0.0160(10) 0.0241(11) 0.0193(10) -0.0049(8) 0.0044(8) 0.0001(8) C11 0.0297(12) 0.0253(11) 0.0211(10) -0.0008(8) 0.0100(9) 0.0069(9) C10 0.0218(11) 0.0307(12) 0.0267(11) -0.0001(9) 0.0095(9) 0.0066(9) C12 0.0253(12) 0.0280(12) 0.0248(11) -0.0054(8) 0.0044(9) -0.0015(9) C14 0.0445(15) 0.0265(12) 0.0335(13) 0.0024(9) 0.0153(11) 0.0042(11) C2 0.0203(11) 0.0341(13) 0.0297(11) 0.0007(9) 0.0081(9) 0.0028(9) C9 0.0314(13) 0.0365(13) 0.0336(12) -0.0008(10) 0.0171(10) 0.0097(10) C4 0.0184(12) 0.0423(14) 0.0412(14) 0.0032(11) 0.0078(10) 0.0050(10) C5 0.0276(13) 0.0384(14) 0.0466(15) 0.0056(11) 0.0183(11) 0.0122(11) C6 0.0281(14) 0.0500(17) 0.0596(17) 0.0023(13) 0.0222(13) 0.0123(12) C3 0.0229(13) 0.0557(18) 0.0388(14) -0.0024(12) -0.0003(11) 0.0018(12) C8 0.0417(18) 0.076(2) 0.0578(19) 0.0028(16) 0.0300(15) 0.0173(16) C7 0.0499(19) 0.061(2) 0.072(2) 0.0238(16) 0.0453(17) 0.0273(16) 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 O3 Co1 Co1 41.15(4) . 3_666 ? O3 Co1 Co1 40.47(4) 3_666 3_666 ? O3 Co1 O3 81.62(6) . 3_666 ? O3 Co1 N2 94.63(7) 3_666 . ? O3 Co1 N2 87.06(7) . . ? O3 Co1 N3 174.17(7) . . ? O1 Co1 Co1 87.47(4) . 3_666 ? O1 Co1 O3 89.86(6) . . ? O1 Co1 O3 86.33(6) . 3_666 ? O1 Co1 N2 176.60(7) . . ? O1 Co1 N1 92.91(7) . . ? O1 Co1 N3 92.59(7) . . ? N2 Co1 Co1 91.15(5) . 3_666 ? N1 Co1 Co1 134.51(6) . 3_666 ? N1 Co1 O3 93.36(7) . . ? N1 Co1 O3 174.92(7) . 3_666 ? N1 Co1 N2 85.85(7) . . ? N1 Co1 N3 91.79(7) . . ? N3 Co1 Co1 133.67(6) . 3_666 ? N3 Co1 O3 93.26(7) . 3_666 ? N3 Co1 N2 90.61(7) . . ? Co1 O3 Co1 98.38(6) . 3_666 ? C14 O3 Co1 119.88(13) . . ? C14 O3 Co1 120.04(13) . 3_666 ? C1 O1 Co1 123.46(13) . . ? C2 O2 C3 115.74(19) . . ? Co1 N2 H2A 109.8 . . ? Co1 N2 H2B 109.8 . . ? H2A N2 H2B 108.2 . . ? C13 N2 Co1 109.44(13) . . ? C13 N2 H2A 109.8 . . ? C13 N2 H2B 109.8 . . ? C11 N1 Co1 125.49(16) . . ? C11 N1 C12 122.54(18) . . ? C12 N1 Co1 111.91(13) . . ? C15 N3 Co1 172.38(18) . . ? O1 C1 C10 125.6(2) . . ? O1 C1 C2 117.42(19) . . ? C10 C1 C2 116.9(2) . . ? N2 C13 H13A 110.1 . . ? N2 C13 H13B 110.1 . . ? N2 C13 C12 107.84(17) . . ? H13A C13 H13B 108.5 . . ? C12 C13 H13A 110.1 . . ? C12 C13 H13B 110.1 . . ? N3 C15 S1 179.0(2) . . ? N1 C11 H11 117.9 . . ? N1 C11 C10 124.3(2) . . ? C10 C11 H11 117.9 . . ? C1 C10 C11 120.34(19) . . ? C1 C10 C9 120.4(2) . . ? C9 C10 C11 119.1(2) . . ? N1 C12 C13 106.29(18) . . ? N1 C12 H12A 110.5 . . ? N1 C12 H12B 110.5 . . ? C13 C12 H12A 110.5 . . ? C13 C12 H12B 110.5 . . ? H12A C12 H12B 108.7 . . ? O3 C14 H14A 109.5 . . ? O3 C14 H14B 109.5 . . ? O3 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? O2 C2 C1 113.93(19) . . ? O2 C2 C4 125.2(2) . . ? C4 C2 C1 120.8(2) . . ? C10 C9 H9 119.6 . . ? C5 C9 C10 120.9(2) . . ? C5 C9 H9 119.6 . . ? C2 C4 H4 119.2 . . ? C2 C4 C5 121.6(2) . . ? C5 C4 H4 119.2 . . ? C9 C5 C4 118.8(2) . . ? C9 C5 C6 123.0(2) . . ? C4 C5 C6 118.1(2) . . ? C5 C6 H6A 108.6 . . ? C5 C6 H6B 108.6 . . ? H6A C6 H6B 107.6 . . ? C7 C6 C5 114.5(2) . . ? C7 C6 H6A 108.6 . . ? C7 C6 H6B 108.6 . . ? O2 C3 H3A 109.5 . . ? O2 C3 H3B 109.5 . . ? O2 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? H8A C8 H8B 120.0 . . ? C7 C8 H8A 120.0 . . ? C7 C8 H8B 120.0 . . ? C6 C7 H7 117.1 . . ? C8 C7 C6 125.8(3) . . ? C8 C7 H7 117.1 . . ? 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 Co1 2.9027(5) 3_666 ? Co1 O3 1.9306(13) 3_666 ? Co1 O3 1.9043(13) . ? Co1 O1 1.8791(15) . ? Co1 N2 1.9631(18) . ? Co1 N1 1.8857(17) . ? Co1 N3 1.9058(17) . ? S1 C15 1.635(2) . ? O3 C14 1.420(3) . ? O1 C1 1.308(3) . ? O2 C2 1.361(3) . ? O2 C3 1.430(3) . ? N2 H2A 0.9100 . ? N2 H2B 0.9100 . ? N2 C13 1.486(3) . ? N1 C11 1.286(3) . ? N1 C12 1.461(3) . ? N3 C15 1.162(3) . ? C1 C10 1.412(3) . ? C1 C2 1.426(3) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 C12 1.515(3) . ? C11 H11 0.9500 . ? C11 C10 1.441(3) . ? C10 C9 1.428(3) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C2 C4 1.379(3) . ? C9 H9 0.9500 . ? C9 C5 1.366(4) . ? C4 H4 0.9500 . ? C4 C5 1.404(4) . ? C5 C6 1.526(3) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C6 C7 1.476(4) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C8 H8A 0.9500 . ? C8 H8B 0.9500 . ? C8 C7 1.307(5) . ? C7 H7 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 Co1 O1 C1 162.65(16) 3_666 . . . ? Co1 Co1 N1 C11 -113.93(17) 3_666 . . . ? Co1 Co1 N1 C12 68.84(16) 3_666 . . . ? Co1 O1 C1 C10 -16.5(3) . . . . ? Co1 O1 C1 C2 166.69(16) . . . . ? Co1 N2 C13 C12 31.8(2) . . . . ? Co1 N1 C11 C10 8.4(3) . . . . ? Co1 N1 C12 C13 40.3(2) . . . . ? O3 Co1 O1 C1 121.56(17) . . . . ? O3 Co1 O1 C1 -156.83(17) 3_666 . . . ? O3 Co1 N1 C11 -114.66(18) . . . . ? O3 Co1 N1 C12 68.12(14) . . . . ? O1 Co1 N1 C11 -24.62(18) . . . . ? O1 Co1 N1 C12 158.15(14) . . . . ? O1 C1 C10 C11 -8.8(4) . . . . ? O1 C1 C10 C9 175.7(2) . . . . ? O1 C1 C2 O2 3.3(3) . . . . ? O1 C1 C2 C4 -175.4(2) . . . . ? O2 C2 C4 C5 179.7(2) . . . . ? N2 Co1 N1 C11 158.54(18) . . . . ? N2 Co1 N1 C12 -18.68(14) . . . . ? N2 C13 C12 N1 -46.0(2) . . . . ? N1 Co1 O1 C1 28.20(17) . . . . ? N1 C11 C10 C1 13.3(3) . . . . ? N1 C11 C10 C9 -171.2(2) . . . . ? N3 Co1 O1 C1 -63.73(17) . . . . ? N3 Co1 N1 C11 68.06(18) . . . . ? N3 Co1 N1 C12 -109.16(14) . . . . ? C1 C10 C9 C5 1.6(4) . . . . ? C1 C2 C4 C5 -1.8(4) . . . . ? C11 N1 C12 C13 -137.0(2) . . . . ? C11 C10 C9 C5 -173.9(2) . . . . ? C10 C1 C2 O2 -173.8(2) . . . . ? C10 C1 C2 C4 7.6(3) . . . . ? C10 C9 C5 C4 4.4(4) . . . . ? C10 C9 C5 C6 -176.2(2) . . . . ? C12 N1 C11 C10 -174.7(2) . . . . ? C2 C1 C10 C11 168.0(2) . . . . ? C2 C1 C10 C9 -7.5(3) . . . . ? C2 C4 C5 C9 -4.4(4) . . . . ? C2 C4 C5 C6 176.3(2) . . . . ? C9 C5 C6 C7 29.5(4) . . . . ? C4 C5 C6 C7 -151.2(3) . . . . ? C5 C6 C7 C8 -124.7(3) . . . . ? C3 O2 C2 C1 175.5(2) . . . . ? C3 O2 C2 C4 -5.9(3) . . . . ?