# 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_2_sq
_database_code_depnum_ccdc_archive 'CCDC 2102334'
loop_
_audit_author_name
_audit_author_address
'Dongsheng Wang'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2021-08-10 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_audit_creation_date             2020-10-30
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H16 Co N4 O6'
_chemical_formula_sum            'C27 H16 Co N4 O6'
_chemical_formula_weight         551.37
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   26.746(16)
_cell_length_b                   26.746(16)
_cell_length_c                   20.833(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12906(17)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    4885
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.8963
_cell_measurement_theta_min      2.5236
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5058
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24753
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.012
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4082
_reflns_number_total             5043
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.045
_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/[σ²(Fo²)+(0.0397P)²+5.1543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0816
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C10(H10), C13(H13), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27)
2.b Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.33392(2) 0.15613(2) 0.06980(2) 0.02355(9) Uani 1 1 d . . . . .
O1 O 0.32874(5) 0.22879(5) 0.08099(6) 0.0285(3) Uani 1 1 d . . . . .
O2 O 0.33753(6) 0.22519(6) 0.18637(6) 0.0379(4) Uani 1 1 d . . . . .
O3 O 0.23914(6) 0.33456(6) -0.00977(6) 0.0375(4) Uani 1 1 d . . . . .
N1 N 0.42617(6) 0.20577(7) 0.07180(8) 0.0305(4) Uani 1 1 d . . . . .
O4 O 0.16882(6) 0.33055(7) 0.04731(7) 0.0442(4) Uani 1 1 d . . . . .
N2 N 0.23990(7) 0.10915(7) 0.06960(8) 0.0336(4) Uani 1 1 d . . . . .
N3 N 0.03252(7) 0.05905(7) 0.08301(9) 0.0369(4) Uani 1 1 d . . . . .
N4 N 0.63508(7) 0.36092(7) 0.07519(10) 0.0384(5) Uani 1 1 d . . . . .
C1 C 0.32439(7) 0.24334(8) 0.13745(9) 0.0230(4) Uani 1 1 d . . . . .
C2 C 0.27446(8) 0.29347(8) 0.09343(9) 0.0250(4) Uani 1 1 d . . . . .
H2 H 0.277908 0.281312 0.052674 0.030 Uiso 1 1 calc R . . . .
C3 C 0.29951(7) 0.28226(8) 0.14590(8) 0.0232(4) Uani 1 1 d . . . . .
O5 O 0.23340(10) 0.36280(11) 0.51642(9) 0.0823(7) Uani 1 1 d . . . . .
H5 H 0.216579 0.364937 0.548298 0.124 Uiso 1 1 calc GR . . . .
C4 C 0.24438(8) 0.32272(8) 0.10182(9) 0.0280(4) Uani 1 1 d . . . . .
C5 C 0.26710(8) 0.33326(8) 0.21603(9) 0.0286(4) Uani 1 1 d . . . . .
C6 C 0.26122(9) 0.35206(9) 0.28191(9) 0.0341(5) Uani 1 1 d . . . . .
C7 C 0.54649(8) 0.26915(8) 0.07442(10) 0.0334(5) Uani 1 1 d . . . . .
C8 C 0.21545(9) 0.33031(8) 0.04378(9) 0.0303(5) Uani 1 1 d . . . . .
O6 O 0.22830(10) 0.43955(9) 0.48340(10) 0.0853(7) Uani 1 1 d . . . . .
C9 C 0.24029(9) 0.34190(8) 0.16292(9) 0.0313(5) Uani 1 1 d . . . . .
H9 H 0.219341 0.360777 0.168396 0.038 Uiso 1 1 calc R . . . .
C10 C 0.29671(8) 0.30325(8) 0.20639(9) 0.0272(4) Uani 1 1 d . . . . .
H10 H 0.314965 0.297099 0.240977 0.033 Uiso 1 1 calc R . . . .
C11 C 0.05613(8) 0.02525(8) 0.08320(10) 0.0325(5) Uani 1 1 d . . . . .
C12 C 0.61061(8) 0.30337(8) 0.07508(11) 0.0350(5) Uani 1 1 d . . . . .
C13 C 0.51745(9) 0.21068(9) 0.08648(12) 0.0413(6) Uani 1 1 d . . . . .
H13 H 0.537571 0.191520 0.095653 0.050 Uiso 1 1 calc R . . . .
C14 C 0.12008(8) 0.05395(8) 0.07974(10) 0.0325(5) Uani 1 1 d . . . . .
C15 C 0.45795(9) 0.18114(9) 0.08467(12) 0.0416(6) Uani 1 1 d . . . . .
H15 H 0.438754 0.141687 0.092908 0.050 Uiso 1 1 calc R . . . .
C16 C 0.24915(11) 0.39637(10) 0.29217(11) 0.0485(6) Uani 1 1 d . . . . .
H16 H 0.246173 0.416174 0.257038 0.058 Uiso 1 1 calc R . . . .
C17 C 0.21075(9) 0.13589(9) 0.05330(11) 0.0416(6) Uani 1 1 d . . . . .
H17 H 0.231352 0.173361 0.037433 0.050 Uiso 1 1 calc R . . . .
C18 C 0.20866(9) 0.05432(9) 0.09004(11) 0.0392(5) Uani 1 1 d . . . . .
H18 H 0.228117 0.034922 0.101301 0.047 Uiso 1 1 calc R . . . .
C19 C 0.14942(9) 0.02530(9) 0.09523(11) 0.0385(5) Uani 1 1 d . . . . .
H19 H 0.129504 -0.012903 0.108918 0.046 Uiso 1 1 calc R . . . .
C20 C 0.24618(9) 0.38360(11) 0.40647(11) 0.0460(6) Uani 1 1 d . . . . .
C21 C 0.51418(9) 0.29517(9) 0.06136(14) 0.0541(7) Uani 1 1 d . . . . .
H21 H 0.532389 0.334604 0.053176 0.065 Uiso 1 1 calc R . . . .
C22 C 0.45486(9) 0.26240(9) 0.06051(13) 0.0475(6) Uani 1 1 d . . . . .
H22 H 0.433795 0.280656 0.051646 0.057 Uiso 1 1 calc R . . . .
C23 C 0.15174(9) 0.11057(9) 0.05892(11) 0.0425(6) Uani 1 1 d . . . . .
H23 H 0.133345 0.131263 0.048844 0.051 Uiso 1 1 calc R . . . .
C24 C 0.26567(11) 0.32390(12) 0.33595(11) 0.0547(7) Uani 1 1 d . . . . .
H24 H 0.273641 0.294038 0.330870 0.066 Uiso 1 1 calc R . . . .
C25 C 0.24151(11) 0.41169(10) 0.35297(11) 0.0511(6) Uani 1 1 d . . . . .
H25 H 0.233106 0.441258 0.358127 0.061 Uiso 1 1 calc R . . . .
C26 C 0.23583(10) 0.39989(13) 0.47213(12) 0.0566(7) Uani 1 1 d . . . . .
C27 C 0.25841(12) 0.33963(13) 0.39746(11) 0.0613(8) Uani 1 1 d . . . . .
H27 H 0.261831 0.320352 0.432853 0.074 Uiso 1 1 calc R . . . .


_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 O1 2.0298(17) . ?
Co1 O2 2.0206(16) 13 ?
Co1 O3 2.0563(16) 11 ?
Co1 N1 2.139(2) . ?
Co1 N2 2.178(2) . ?
O1 C1 1.262(2) . ?
O2 C1 1.253(2) . ?
O3 C8 1.260(2) . ?
N1 C15 1.337(3) . ?
N1 C22 1.333(3) . ?
O4 C8 1.253(2) . ?
N2 C17 1.339(3) . ?
N2 C18 1.343(3) . ?
N3 C11 1.338(3) 2 ?
N3 C11 1.337(3) . ?
N4 C12 1.336(3) 3_665 ?
N4 C12 1.338(3) . ?
C1 C3 1.500(3) . ?
C2 C3 1.391(3) . ?
C2 C4 1.385(3) . ?
C3 C10 1.397(3) . ?
O5 C26 1.332(3) . ?
C4 C8 1.503(3) . ?
C4 C9 1.397(3) . ?
C5 C6 1.497(3) . ?
C5 C9 1.399(3) . ?
C5 C10 1.395(3) . ?
C6 C16 1.392(3) . ?
C6 C24 1.392(3) . ?
C7 C12 1.487(3) . ?
C7 C13 1.377(3) . ?
C7 C21 1.381(3) . ?
O6 C26 1.198(3) . ?
C11 C14 1.486(3) . ?
C13 C15 1.379(3) . ?
C14 C19 1.381(3) . ?
C14 C23 1.384(3) . ?
C16 C25 1.378(3) . ?
C17 C23 1.376(3) . ?
C18 C19 1.377(3) . ?
C20 C25 1.384(3) . ?
C20 C26 1.503(3) . ?
C20 C27 1.382(3) . ?
C21 C22 1.377(3) . ?
C24 C27 1.392(3) . ?

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 O3 149.03(6) . 11 ?
O1 Co1 N1 90.76(6) . . ?
O1 Co1 N2 86.60(6) . . ?
O2 Co1 O1 120.24(6) 13 . ?
O2 Co1 O3 90.31(7) 13 11 ?
O2 Co1 N1 93.78(6) 13 . ?
O2 Co1 N2 86.96(6) 13 . ?
O3 Co1 N1 92.26(6) 11 . ?
O3 Co1 N2 90.36(6) 11 . ?
N1 Co1 N2 177.27(6) . . ?
C1 O1 Co1 117.59(11) . . ?
C1 O2 Co1 162.29(13) . 13 ?
C8 O3 Co1 100.06(13) . 12 ?
C15 N1 Co1 121.21(13) . . ?
C22 N1 Co1 122.13(13) . . ?
C22 N1 C15 116.66(17) . . ?
C17 N2 Co1 120.34(13) . . ?
C17 N2 C18 116.95(17) . . ?
C18 N2 Co1 122.52(13) . . ?
C11 N3 C11 114.97(19) . 2 ?
C12 N4 C12 114.63(19) 3_665 . ?
O1 C1 C3 117.68(16) . . ?
O2 C1 O1 123.48(17) . . ?
O2 C1 C3 118.77(16) . . ?
C4 C2 C3 120.05(17) . . ?
C2 C3 C1 119.06(16) . . ?
C2 C3 C10 119.62(17) . . ?
C10 C3 C1 121.09(16) . . ?
C2 C4 C8 117.28(17) . . ?
C2 C4 C9 119.77(17) . . ?
C9 C4 C8 122.91(17) . . ?
C9 C5 C6 121.41(17) . . ?
C10 C5 C6 120.68(17) . . ?
C10 C5 C9 117.79(17) . . ?
C16 C6 C5 122.34(18) . . ?
C16 C6 C24 117.08(19) . . ?
C24 C6 C5 120.53(19) . . ?
C13 C7 C12 121.29(17) . . ?
C13 C7 C21 117.93(18) . . ?
C21 C7 C12 120.78(18) . . ?
O3 C8 C4 117.06(17) . . ?
O4 C8 O3 120.58(18) . . ?
O4 C8 C4 122.31(18) . . ?
C4 C9 C5 121.29(18) . . ?
C5 C10 C3 121.39(17) . . ?
N3 C11 N3 125.03(18) . 3 ?
N3 C11 C14 117.39(17) 3 . ?
N3 C11 C14 117.49(17) . . ?
N4 C12 N4 125.37(19) 2_655 . ?
N4 C12 C7 117.28(17) . . ?
N4 C12 C7 117.35(17) 2_655 . ?
C7 C13 C15 118.67(18) . . ?
C19 C14 C11 121.92(18) . . ?
C19 C14 C23 118.27(18) . . ?
C23 C14 C11 119.79(17) . . ?
N1 C15 C13 123.99(18) . . ?
C25 C16 C6 121.8(2) . . ?
N2 C17 C23 123.11(19) . . ?
N2 C18 C19 123.55(18) . . ?
C18 C19 C14 118.81(19) . . ?
C25 C20 C26 119.7(2) . . ?
C27 C20 C25 118.5(2) . . ?
C27 C20 C26 121.8(2) . . ?
C22 C21 C7 119.6(2) . . ?
N1 C22 C21 123.14(19) . . ?
C17 C23 C14 119.26(19) . . ?
C27 C24 C6 121.2(2) . . ?
C16 C25 C20 120.8(2) . . ?
O5 C26 C20 111.2(3) . . ?
O6 C26 O5 123.8(2) . . ?
O6 C26 C20 124.9(3) . . ?
C20 C27 C24 120.7(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
