# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co55
_database_code_depnum_ccdc_archive 'CCDC 2454407'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Choroba'
;University of Silesia
Poland
;
_audit_update_record             
;
2025-05-27 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_Co55                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: Some low-angle reflections are missing due to the beamstop. 
However, the data completeness is 99.8% to theta 25.047, 
which is fully sufficient for a good refinement of the structure.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H13 Cl2 Co N3 O'
_chemical_formula_sum            'C19 H13 Cl2 Co N3 O'
_chemical_formula_weight         429.15

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5728(3)
_cell_length_b                   12.5739(5)
_cell_length_c                   18.3288(7)
_cell_angle_alpha                83.105(3)
_cell_angle_beta                 86.778(3)
_cell_angle_gamma                88.408(3)
_cell_volume                     1729.51(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5719
_cell_measurement_theta_min      3.8550
_cell_measurement_theta_max      28.8180

_exptl_crystal_description       brick
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2145
_exptl_crystal_size_mid          0.0433
_exptl_crystal_size_min          0.0364
_exptl_absorpt_coefficient_mu    1.315
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12950
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.324
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             6082
_reflns_number_gt                4806
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+0.0034P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6082
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.37691(5) 0.29508(2) -0.42643(2) 0.03127(11) Uani 1 1 d . . . . .
Cl1 Cl 0.54302(11) 0.25809(5) -0.32660(4) 0.0478(2) Uani 1 1 d . . . . .
Cl2 Cl 0.11046(10) 0.20804(5) -0.41138(4) 0.0511(2) Uani 1 1 d . . . . .
O1 O 0.1467(3) 0.42317(15) -0.78721(10) 0.0502(6) Uani 1 1 d . . . . .
N1 N 0.3007(3) 0.45686(15) -0.41171(11) 0.0335(5) Uani 1 1 d . . . . .
N2 N 0.3346(3) 0.36861(14) -0.53078(11) 0.0296(5) Uani 1 1 d . . . . .
N3 N 0.5240(3) 0.19909(15) -0.49908(11) 0.0329(5) Uani 1 1 d . . . . .
C1 C 0.2911(4) 0.4972(2) -0.34713(15) 0.0405(7) Uani 1 1 d . . . . .
H1 H 0.3338 0.4559 -0.3060 0.049 Uiso 1 1 calc R U . . .
C2 C 0.2197(4) 0.5981(2) -0.33942(16) 0.0430(7) Uani 1 1 d . . . . .
H2 H 0.2159 0.6246 -0.2941 0.052 Uiso 1 1 calc R U . . .
C3 C 0.1551(4) 0.6580(2) -0.39953(16) 0.0409(7) Uani 1 1 d . . . . .
H3 H 0.1044 0.7253 -0.3952 0.049 Uiso 1 1 calc R U . . .
C4 C 0.1652(4) 0.61827(19) -0.46698(15) 0.0357(6) Uani 1 1 d . . . . .
H4 H 0.1232 0.6587 -0.5085 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2387(3) 0.51742(18) -0.47120(13) 0.0286(6) Uani 1 1 d . . . . .
C6 C 0.2591(3) 0.46692(18) -0.54034(13) 0.0283(6) Uani 1 1 d . . . . .
C7 C 0.2079(4) 0.51177(19) -0.60839(14) 0.0315(6) Uani 1 1 d . . . . .
H7 H 0.1572 0.5803 -0.6144 0.038 Uiso 1 1 calc R U . . .
C8 C 0.2329(4) 0.45319(19) -0.66820(13) 0.0318(6) Uani 1 1 d . . . . .
C9 C 0.3169(4) 0.35251(19) -0.65736(14) 0.0330(6) Uani 1 1 d . . . . .
H9 H 0.3373 0.3124 -0.6966 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3692(3) 0.31306(18) -0.58865(13) 0.0292(6) Uani 1 1 d . . . . .
C11 C 0.4768(4) 0.21449(18) -0.56965(13) 0.0301(6) Uani 1 1 d . . . . .
C12 C 0.5394(4) 0.1475(2) -0.62064(15) 0.0391(7) Uani 1 1 d . . . . .
H12 H 0.5044 0.1583 -0.6688 0.047 Uiso 1 1 calc R U . . .
C13 C 0.6544(4) 0.0645(2) -0.59838(16) 0.0460(8) Uani 1 1 d . . . . .
H13 H 0.6956 0.0176 -0.6313 0.055 Uiso 1 1 calc R U . . .
C14 C 0.7081(4) 0.0515(2) -0.52759(16) 0.0471(8) Uani 1 1 d . . . . .
H14 H 0.7895 -0.0023 -0.5124 0.057 Uiso 1 1 calc R U . . .
C15 C 0.6386(4) 0.1198(2) -0.47959(15) 0.0409(7) Uani 1 1 d . . . . .
H15 H 0.6732 0.1102 -0.4313 0.049 Uiso 1 1 calc R U . . .
C16 C 0.1737(4) 0.4960(2) -0.73974(14) 0.0357(6) Uani 1 1 d . . . . .
C17 C 0.1346(4) 0.5946(2) -0.77129(15) 0.0412(7) Uani 1 1 d . . . . .
H17 H 0.1395 0.6579 -0.7501 0.049 Uiso 1 1 calc R U . . .
C18 C 0.0841(4) 0.5840(2) -0.84330(15) 0.0499(8) Uani 1 1 d . . . . .
H18 H 0.0517 0.6392 -0.8788 0.060 Uiso 1 1 calc R U . . .
C19 C 0.0919(4) 0.4805(3) -0.85049(16) 0.0519(8) Uani 1 1 d . . . . .
H19 H 0.0642 0.4509 -0.8925 0.062 Uiso 1 1 calc R U . . .
Co2 Co 0.65586(5) 0.20625(2) 0.07653(2) 0.03148(11) Uani 1 1 d . . . . .
Cl3 Cl 0.56624(13) 0.27612(6) 0.18203(4) 0.0593(2) Uani 1 1 d . . . . .
Cl4 Cl 0.92524(9) 0.28421(5) 0.03672(4) 0.03922(17) Uani 1 1 d . . . . .
O2 O 0.8797(3) -0.12963(15) -0.19249(11) 0.0557(6) Uani 1 1 d . . . . .
N4 N 0.7176(3) 0.04649(15) 0.12154(11) 0.0325(5) Uani 1 1 d . . . . .
N5 N 0.6674(3) 0.11767(14) -0.01198(11) 0.0275(5) Uani 1 1 d . . . . .
N6 N 0.4910(3) 0.29059(16) -0.00240(12) 0.0348(5) Uani 1 1 d . . . . .
C20 C 0.7286(4) 0.0142(2) 0.19348(14) 0.0414(7) Uani 1 1 d . . . . .
H20 H 0.6939 0.0617 0.2270 0.050 Uiso 1 1 calc R U . . .
C21 C 0.7891(4) -0.0863(2) 0.21961(15) 0.0443(7) Uani 1 1 d . . . . .
H21 H 0.7942 -0.1070 0.2699 0.053 Uiso 1 1 calc R U . . .
C22 C 0.8418(4) -0.1554(2) 0.16985(15) 0.0434(7) Uani 1 1 d . . . . .
H22 H 0.8840 -0.2237 0.1864 0.052 Uiso 1 1 calc R U . . .
C23 C 0.8327(4) -0.12434(19) 0.09553(14) 0.0362(7) Uani 1 1 d . . . . .
H23 H 0.8692 -0.1707 0.0615 0.043 Uiso 1 1 calc R U . . .
C24 C 0.7679(3) -0.02254(18) 0.07262(13) 0.0284(6) Uani 1 1 d . . . . .
C25 C 0.7414(3) 0.01905(17) -0.00490(13) 0.0266(6) Uani 1 1 d . . . . .
C26 C 0.7811(3) -0.03407(18) -0.06580(14) 0.0315(6) Uani 1 1 d . . . . .
H26 H 0.8302 -0.1030 -0.0604 0.038 Uiso 1 1 calc R U . . .
C27 C 0.7465(3) 0.01725(18) -0.13545(13) 0.0298(6) Uani 1 1 d . . . . .
C28 C 0.6618(3) 0.11848(18) -0.14117(14) 0.0313(6) Uani 1 1 d . . . . .
H28 H 0.6324 0.1530 -0.1868 0.038 Uiso 1 1 calc R U . . .
C29 C 0.6229(3) 0.16604(18) -0.07759(13) 0.0287(6) Uani 1 1 d . . . . .
C30 C 0.5259(3) 0.26876(18) -0.07257(14) 0.0303(6) Uani 1 1 d . . . . .
C31 C 0.4674(4) 0.33534(19) -0.13192(15) 0.0391(7) Uani 1 1 d . . . . .
H31 H 0.4942 0.3196 -0.1797 0.047 Uiso 1 1 calc R U . . .
C32 C 0.3679(4) 0.4262(2) -0.11934(17) 0.0467(8) Uani 1 1 d . . . . .
H32 H 0.3287 0.4729 -0.1587 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3278(4) 0.4464(2) -0.04870(18) 0.0486(8) Uani 1 1 d . . . . .
H33 H 0.2583 0.5059 -0.0392 0.058 Uiso 1 1 calc R U . . .
C34 C 0.3920(4) 0.3773(2) 0.00826(16) 0.0427(7) Uani 1 1 d . . . . .
H34 H 0.3652 0.3917 0.0563 0.051 Uiso 1 1 calc R U . . .
C35 C 0.7988(4) -0.03182(19) -0.20100(14) 0.0339(6) Uani 1 1 d . . . . .
C36 C 0.7961(4) 0.0052(2) -0.27265(15) 0.0488(8) Uani 1 1 d . . . . .
H36 H 0.7500 0.0707 -0.2932 0.059 Uiso 1 1 calc R U . . .
C37 C 0.8791(5) -0.0773(3) -0.31091(18) 0.0671(10) Uani 1 1 d . . . . .
H37 H 0.8953 -0.0765 -0.3617 0.081 Uiso 1 1 calc R U . . .
C38 C 0.9277(5) -0.1537(3) -0.26121(19) 0.0623(10) Uani 1 1 d . . . . .
H38 H 0.9872 -0.2164 -0.2714 0.075 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 2.0599(19) . ?
Co1 N1 2.143(2) . ?
Co1 N3 2.149(2) . ?
Co1 Cl1 2.2735(7) . ?
Co1 Cl2 2.3093(8) . ?
O1 C16 1.363(3) . ?
O1 C19 1.368(3) . ?
N1 C1 1.340(3) . ?
N1 C5 1.352(3) . ?
N2 C6 1.344(3) . ?
N2 C10 1.348(3) . ?
N3 C15 1.333(3) . ?
N3 C11 1.351(3) . ?
C1 C2 1.386(4) . ?
C2 C3 1.364(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.380(3) . ?
C5 C6 1.483(3) . ?
C6 C7 1.377(3) . ?
C7 C8 1.394(3) . ?
C8 C9 1.399(3) . ?
C8 C16 1.447(3) . ?
C9 C10 1.373(3) . ?
C10 C11 1.481(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.379(4) . ?
C13 C14 1.371(4) . ?
C14 C15 1.376(4) . ?
C16 C17 1.336(4) . ?
C17 C18 1.417(4) . ?
C18 C19 1.323(4) . ?
Co2 N5 2.0719(18) . ?
Co2 N4 2.128(2) . ?
Co2 N6 2.130(2) . ?
Co2 Cl3 2.2801(7) . ?
Co2 Cl4 2.3296(8) . ?
O2 C35 1.355(3) . ?
O2 C38 1.358(4) . ?
N4 C20 1.339(3) . ?
N4 C24 1.354(3) . ?
N5 C29 1.337(3) . ?
N5 C25 1.341(3) . ?
N6 C34 1.333(3) . ?
N6 C30 1.357(3) . ?
C20 C21 1.373(4) . ?
C21 C22 1.369(4) . ?
C22 C23 1.376(4) . ?
C23 C24 1.384(3) . ?
C24 C25 1.477(3) . ?
C25 C26 1.383(3) . ?
C26 C27 1.395(3) . ?
C27 C28 1.404(3) . ?
C27 C35 1.446(3) . ?
C28 C29 1.386(3) . ?
C29 C30 1.478(3) . ?
C30 C31 1.377(3) . ?
C31 C32 1.386(4) . ?
C32 C33 1.365(4) . ?
C33 C34 1.378(4) . ?
C35 C36 1.341(4) . ?
C36 C37 1.433(4) . ?
C37 C38 1.302(5) . ?

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
N2 Co1 N1 75.08(7) . . ?
N2 Co1 N3 74.98(8) . . ?
N1 Co1 N3 143.05(8) . . ?
N2 Co1 Cl1 152.51(6) . . ?
N1 Co1 Cl1 98.36(6) . . ?
N3 Co1 Cl1 98.25(6) . . ?
N2 Co1 Cl2 95.33(6) . . ?
N1 Co1 Cl2 102.74(6) . . ?
N3 Co1 Cl2 101.13(6) . . ?
Cl1 Co1 Cl2 112.16(3) . . ?
C16 O1 C19 106.4(2) . . ?
C1 N1 C5 118.5(2) . . ?
C1 N1 Co1 124.97(17) . . ?
C5 N1 Co1 116.08(15) . . ?
C6 N2 C10 120.5(2) . . ?
C6 N2 Co1 120.31(16) . . ?
C10 N2 Co1 118.98(15) . . ?
C15 N3 C11 118.5(2) . . ?
C15 N3 Co1 126.42(17) . . ?
C11 N3 Co1 114.64(16) . . ?
N1 C1 C2 122.3(3) . . ?
C3 C2 C1 118.8(2) . . ?
C2 C3 C4 119.9(2) . . ?
C3 C4 C5 118.6(2) . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 C6 114.4(2) . . ?
C4 C5 C6 123.6(2) . . ?
N2 C6 C7 121.3(2) . . ?
N2 C6 C5 112.8(2) . . ?
C7 C6 C5 125.9(2) . . ?
C6 C7 C8 119.2(2) . . ?
C7 C8 C9 118.4(2) . . ?
C7 C8 C16 120.6(2) . . ?
C9 C8 C16 121.0(2) . . ?
C10 C9 C8 119.8(2) . . ?
N2 C10 C9 120.7(2) . . ?
N2 C10 C11 112.7(2) . . ?
C9 C10 C11 126.5(2) . . ?
N3 C11 C12 121.5(2) . . ?
N3 C11 C10 114.5(2) . . ?
C12 C11 C10 123.7(2) . . ?
C13 C12 C11 118.6(2) . . ?
C14 C13 C12 119.9(3) . . ?
C13 C14 C15 118.4(3) . . ?
N3 C15 C14 123.0(2) . . ?
C17 C16 O1 109.8(2) . . ?
C17 C16 C8 134.0(2) . . ?
O1 C16 C8 116.3(2) . . ?
C16 C17 C18 106.8(2) . . ?
C19 C18 C17 106.9(2) . . ?
C18 C19 O1 110.2(2) . . ?
N5 Co2 N4 74.70(7) . . ?
N5 Co2 N6 74.34(8) . . ?
N4 Co2 N6 139.87(8) . . ?
N5 Co2 Cl3 162.69(7) . . ?
N4 Co2 Cl3 99.46(6) . . ?
N6 Co2 Cl3 102.55(6) . . ?
N5 Co2 Cl4 90.86(6) . . ?
N4 Co2 Cl4 106.05(6) . . ?
N6 Co2 Cl4 99.32(6) . . ?
Cl3 Co2 Cl4 106.44(3) . . ?
C35 O2 C38 106.5(2) . . ?
C20 N4 C24 118.9(2) . . ?
C20 N4 Co2 124.46(16) . . ?
C24 N4 Co2 116.25(15) . . ?
C29 N5 C25 121.2(2) . . ?
C29 N5 Co2 118.52(15) . . ?
C25 N5 Co2 119.61(15) . . ?
C34 N6 C30 118.1(2) . . ?
C34 N6 Co2 125.08(18) . . ?
C30 N6 Co2 114.72(16) . . ?
N4 C20 C21 122.5(2) . . ?
C22 C21 C20 118.4(3) . . ?
C21 C22 C23 120.4(2) . . ?
C22 C23 C24 118.5(2) . . ?
N4 C24 C23 121.3(2) . . ?
N4 C24 C25 114.39(19) . . ?
C23 C24 C25 124.2(2) . . ?
N5 C25 C26 120.9(2) . . ?
N5 C25 C24 112.5(2) . . ?
C26 C25 C24 126.6(2) . . ?
C25 C26 C27 119.0(2) . . ?
C26 C27 C28 118.9(2) . . ?
C26 C27 C35 120.8(2) . . ?
C28 C27 C35 120.2(2) . . ?
C29 C28 C27 118.8(2) . . ?
N5 C29 C28 120.9(2) . . ?
N5 C29 C30 112.8(2) . . ?
C28 C29 C30 126.2(2) . . ?
N6 C30 C31 121.8(2) . . ?
N6 C30 C29 113.5(2) . . ?
C31 C30 C29 124.6(2) . . ?
C30 C31 C32 118.9(3) . . ?
C33 C32 C31 119.4(3) . . ?
C32 C33 C34 118.8(3) . . ?
N6 C34 C33 122.9(3) . . ?
C36 C35 O2 110.1(2) . . ?
C36 C35 C27 131.7(2) . . ?
O2 C35 C27 117.9(2) . . ?
C35 C36 C37 105.5(2) . . ?
C38 C37 C36 107.0(3) . . ?
C37 C38 O2 110.9(3) . . ?

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
C4 H4 Cl2 0.93 2.76 3.633(3) 156.3 2_564
C9 H9 Cl3 0.93 2.82 3.620(3) 145.4 1_554
C23 H23 Cl4 0.93 2.81 3.707(3) 163.3 2_755
C36 H36 Cl1 0.93 2.82 3.725(3) 165.4 .

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.056

_shelxl_version_number           2014/6



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Co59
_database_code_depnum_ccdc_archive 'CCDC 2454408'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Choroba'
;University of Silesia
Poland
;
_audit_update_record             
;
2025-05-27 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Cl2 Co N4'
_chemical_formula_sum            'C20 H16 Cl2 Co N4'
_chemical_formula_weight         442.20

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3740(9)
_cell_length_b                   10.0249(14)
_cell_length_c                   12.009(2)
_cell_angle_alpha                74.073(14)
_cell_angle_beta                 78.339(13)
_cell_angle_gamma                88.565(11)
_cell_volume                     948.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2315
_cell_measurement_theta_min      3.9340
_cell_measurement_theta_max      27.5730

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             450
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    1.198
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7885
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.604
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             3336
_reflns_number_gt                2680
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Mercury (Macrae, J.Appl.Cryst. 41 (2008) 466-470'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+0.0643P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3336
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.10376(4) 0.30963(3) 0.28294(3) 0.03658(13) Uani 1 1 d . . . . .
Cl1 Cl 0.00687(10) 0.12336(7) 0.23986(7) 0.0545(2) Uani 1 1 d . . . . .
Cl2 Cl 0.33636(9) 0.26673(8) 0.35680(6) 0.0530(2) Uani 1 1 d . . . . .
N1 N 0.2185(3) 0.4130(2) 0.10256(18) 0.0350(5) Uani 1 1 d . . . . .
N2 N -0.0015(3) 0.4981(2) 0.25068(18) 0.0336(5) Uani 1 1 d . . . . .
N3 N -0.0657(3) 0.3000(2) 0.44642(18) 0.0405(6) Uani 1 1 d . . . . .
N4 N -0.3461(3) 0.9439(2) 0.23852(19) 0.0397(5) Uani 1 1 d . . . . .
C1 C 0.3285(3) 0.3597(3) 0.0309(2) 0.0432(7) Uani 1 1 d . . . . .
H1 H 0.3662 0.2718 0.0612 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3880(3) 0.4282(3) -0.0846(2) 0.0465(7) Uani 1 1 d . . . . .
H2 H 0.4657 0.3880 -0.1314 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3317(4) 0.5583(3) -0.1314(2) 0.0473(7) Uani 1 1 d . . . . .
H3 H 0.3706 0.6067 -0.2101 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2168(3) 0.6149(3) -0.0593(2) 0.0405(7) Uani 1 1 d . . . . .
H4 H 0.1758 0.7016 -0.0890 0.049 Uiso 1 1 calc R U . . .
C5 C 0.1633(3) 0.5409(2) 0.0578(2) 0.0315(6) Uani 1 1 d . . . . .
C6 C 0.0393(3) 0.5911(3) 0.1428(2) 0.0318(6) Uani 1 1 d . . . . .
C7 C -0.0336(3) 0.7176(3) 0.1176(2) 0.0369(6) Uani 1 1 d . . . . .
H7 H -0.0004 0.7811 0.0439 0.044 Uiso 1 1 calc R U . . .
C8 C -0.1572(3) 0.7517(3) 0.2018(2) 0.0349(6) Uani 1 1 d . . . . .
C9 C -0.1958(3) 0.6539(3) 0.3135(2) 0.0387(6) Uani 1 1 d . . . . .
H9 H -0.2747 0.6729 0.3733 0.046 Uiso 1 1 calc R U . . .
C10 C -0.1160(3) 0.5295(3) 0.3341(2) 0.0330(6) Uani 1 1 d . . . . .
C11 C -0.1514(3) 0.4158(3) 0.4482(2) 0.0351(6) Uani 1 1 d . . . . .
C12 C -0.2609(4) 0.4255(3) 0.5468(2) 0.0542(8) Uani 1 1 d . . . . .
H12 H -0.3181 0.5062 0.5467 0.065 Uiso 1 1 calc R U . . .
C13 C -0.2854(5) 0.3132(3) 0.6468(3) 0.0664(10) Uani 1 1 d . . . . .
H13 H -0.3599 0.3182 0.7143 0.080 Uiso 1 1 calc R U . . .
C14 C -0.2004(4) 0.1956(3) 0.6463(3) 0.0569(8) Uani 1 1 d . . . . .
H14 H -0.2159 0.1195 0.7127 0.068 Uiso 1 1 calc R U . . .
C15 C -0.0915(4) 0.1928(3) 0.5450(2) 0.0507(8) Uani 1 1 d . . . . .
H15 H -0.0326 0.1130 0.5444 0.061 Uiso 1 1 calc R U . . .
C16 C -0.2429(3) 0.8795(3) 0.1657(2) 0.0355(6) Uani 1 1 d . . . . .
C17 C -0.2458(4) 0.9539(3) 0.0495(2) 0.0449(7) Uani 1 1 d . . . . .
H17 H -0.1874 0.9347 -0.0186 0.054 Uiso 1 1 calc R U . . .
C18 C -0.3522(4) 1.0623(3) 0.0543(3) 0.0505(8) Uani 1 1 d . . . . .
H18 H -0.3788 1.1280 -0.0102 0.061 Uiso 1 1 calc R U . . .
C19 C -0.4101(4) 1.0548(3) 0.1702(3) 0.0504(8) Uani 1 1 d . . . . .
H19 H -0.4821 1.1159 0.1982 0.060 Uiso 1 1 calc R U . . .
C20 C -0.3669(4) 0.9208(3) 0.3659(2) 0.0557(8) Uani 1 1 d . . . . .
H20A H -0.4384 0.8414 0.4061 0.084 Uiso 1 1 calc R U . . .
H20B H -0.4132 1.0011 0.3874 0.084 Uiso 1 1 calc R U . . .
H20C H -0.2628 0.9048 0.3882 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 2.037(2) . ?
Co1 N3 2.157(2) . ?
Co1 N1 2.160(2) . ?
Co1 Cl1 2.2779(9) . ?
Co1 Cl2 2.2831(8) . ?
N1 C1 1.335(3) . ?
N1 C5 1.356(3) . ?
N2 C10 1.338(3) . ?
N2 C6 1.356(3) . ?
N3 C15 1.346(3) . ?
N3 C11 1.353(3) . ?
N4 C19 1.357(3) . ?
N4 C16 1.380(3) . ?
N4 C20 1.458(3) . ?
C1 C2 1.364(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.386(3) . ?
C5 C6 1.483(3) . ?
C6 C7 1.378(3) . ?
C7 C8 1.400(4) . ?
C8 C9 1.409(4) . ?
C8 C16 1.456(3) . ?
C9 C10 1.386(3) . ?
C10 C11 1.503(3) . ?
C11 C12 1.368(4) . ?
C12 C13 1.386(4) . ?
C13 C14 1.362(4) . ?
C14 C15 1.372(4) . ?
C16 C17 1.395(4) . ?
C17 C18 1.395(4) . ?
C18 C19 1.360(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
N2 Co1 N3 76.42(8) . . ?
N2 Co1 N1 76.18(8) . . ?
N3 Co1 N1 152.59(8) . . ?
N2 Co1 Cl1 122.95(6) . . ?
N3 Co1 Cl1 99.15(7) . . ?
N1 Co1 Cl1 95.16(6) . . ?
N2 Co1 Cl2 123.64(6) . . ?
N3 Co1 Cl2 98.26(6) . . ?
N1 Co1 Cl2 97.32(6) . . ?
Cl1 Co1 Cl2 113.35(3) . . ?
C1 N1 C5 118.3(2) . . ?
C1 N1 Co1 126.30(17) . . ?
C5 N1 Co1 115.28(16) . . ?
C10 N2 C6 119.2(2) . . ?
C10 N2 Co1 120.46(16) . . ?
C6 N2 Co1 120.26(17) . . ?
C15 N3 C11 118.1(2) . . ?
C15 N3 Co1 126.73(19) . . ?
C11 N3 Co1 115.20(16) . . ?
C19 N4 C16 108.7(2) . . ?
C19 N4 C20 121.7(2) . . ?
C16 N4 C20 128.7(2) . . ?
N1 C1 C2 123.0(3) . . ?
C1 C2 C3 119.3(3) . . ?
C4 C3 C2 118.7(3) . . ?
C3 C4 C5 119.1(2) . . ?
N1 C5 C4 121.6(2) . . ?
N1 C5 C6 114.7(2) . . ?
C4 C5 C6 123.7(2) . . ?
N2 C6 C7 121.4(2) . . ?
N2 C6 C5 113.5(2) . . ?
C7 C6 C5 125.1(2) . . ?
C6 C7 C8 120.7(2) . . ?
C7 C8 C9 116.7(2) . . ?
C7 C8 C16 118.2(2) . . ?
C9 C8 C16 125.0(2) . . ?
C10 C9 C8 119.8(3) . . ?
N2 C10 C9 122.1(2) . . ?
N2 C10 C11 113.5(2) . . ?
C9 C10 C11 124.4(2) . . ?
N3 C11 C12 121.6(2) . . ?
N3 C11 C10 114.4(2) . . ?
C12 C11 C10 124.0(2) . . ?
C11 C12 C13 119.1(3) . . ?
C14 C13 C12 120.1(3) . . ?
C13 C14 C15 118.1(3) . . ?
N3 C15 C14 123.1(3) . . ?
N4 C16 C17 107.0(2) . . ?
N4 C16 C8 127.0(2) . . ?
C17 C16 C8 125.8(3) . . ?
C16 C17 C18 107.4(3) . . ?
C19 C18 C17 107.7(2) . . ?
C18 C19 N4 109.2(2) . . ?

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
C3 H3 Cl2 0.93 2.81 3.567(3) 138.8 2_665
C4 H4 Cl1 0.93 2.82 3.656(3) 150.4 2_565
C12 H12 Cl2 0.93 2.81 3.582(3) 140.9 2_566

_refine_diff_density_max         0.319
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.055

_shelxl_version_number           2014/6



