# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2233023'
loop_
_audit_author_name
_audit_author_address
'Zhida Liu'
;Shenzhen University
China
;
_audit_update_record             
;
2022-12-27 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2021-12-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H20 Co N4 O6'
_chemical_formula_sum            'C22 H20 Co N4 O6'
_chemical_formula_weight         495.35
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.401(3)
_cell_length_b                   11.1150(14)
_cell_length_c                   7.4278(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.376(4)
_cell_angle_gamma                90
_cell_volume                     2014.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5702
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.10
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1686 before and 0.1125 after correction.
The Ratio of minimum to maximum transmission is 0.7963.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7625
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         2.013
_diffrn_ambient_temperature      173.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2151
_reflns_number_total             2308
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'Bruker BIS V6.2.1'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.142
_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)+(0.0816P)²+6.4608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1627
_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,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C1(H1), C2(H2), C5(H5), C6(H6), C3(H3), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.250000 0.750000 0.500000 0.0171(2) Uani 1 2 d S . P . .
O2 O 0.27234(9) 0.85532(18) 0.2865(3) 0.0240(5) Uani 1 1 d . . . . .
O1 O 0.30212(9) 0.87064(18) 0.6536(3) 0.0238(5) Uani 1 1 d . . . . .
H1A H 0.294408 0.865236 0.767131 0.036 Uiso 1 1 d R U . . .
H1B H 0.294142 0.944634 0.624970 0.036 Uiso 1 1 d R U . . .
O3 O 0.31158(10) 0.8894(2) 0.0256(3) 0.0282(5) Uani 1 1 d . . . . .
N1 N 0.32041(10) 0.6363(2) 0.4673(3) 0.0181(5) Uani 1 1 d . . . . .
N2 N 0.500000 0.4804(3) 0.250000 0.0197(7) Uani 1 2 d S T P . .
C7 C 0.45665(11) 0.4194(2) 0.3120(4) 0.0175(5) Uani 1 1 d . . . . .
C8 C 0.45570(11) 0.2948(3) 0.3151(4) 0.0194(6) Uani 1 1 d . . . . .
H8 H 0.425065 0.253249 0.361317 0.023 Uiso 1 1 calc R U . . .
N3 N 0.500000 -0.1546(4) 0.250000 0.0336(9) Uani 1 2 d S T P . .
C1 C 0.29328(12) 0.8223(3) 0.1436(4) 0.0206(6) Uani 1 1 d . . . . .
H1 H 0.295484 0.738067 0.122946 0.025 Uiso 1 1 calc R U . . .
C4 C 0.40959(11) 0.4925(2) 0.3712(4) 0.0178(5) Uani 1 1 d . . . . .
C2 C 0.36930(12) 0.6841(3) 0.4327(4) 0.0209(6) Uani 1 1 d . . . . .
H2 H 0.373330 0.768873 0.442427 0.025 Uiso 1 1 calc R U . . .
C5 C 0.35918(12) 0.4425(2) 0.4118(4) 0.0207(6) Uani 1 1 d . . . . .
H5 H 0.354163 0.357786 0.407065 0.025 Uiso 1 1 calc R U . . .
C6 C 0.31644(12) 0.5164(3) 0.4590(4) 0.0205(6) Uani 1 1 d . . . . .
H6 H 0.282415 0.480233 0.487035 0.025 Uiso 1 1 calc R U . . .
C3 C 0.41421(12) 0.6175(3) 0.3839(4) 0.0219(6) Uani 1 1 d . . . . .
H3 H 0.447921 0.656158 0.359145 0.026 Uiso 1 1 calc R U . . .
C9 C 0.500000 0.2316(4) 0.250000 0.0214(8) Uani 1 2 d S T P . .
C10 C 0.500000 0.0979(4) 0.250000 0.0230(8) Uani 1 2 d S T P . .
C11 C 0.45294(13) 0.0333(3) 0.2050(5) 0.0274(7) Uani 1 1 d . . . . .
H11 H 0.419750 0.073862 0.174314 0.033 Uiso 1 1 calc R U . . .
C12 C 0.45513(15) -0.0918(3) 0.2057(5) 0.0313(7) Uani 1 1 d . . . . .
H12 H 0.422814 -0.134918 0.172637 0.038 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 O2 2.055(2) 7_566 ?
Co1 O2 2.055(2) . ?
Co1 O1 2.156(2) 7_566 ?
Co1 O1 2.156(2) . ?
Co1 N1 2.151(2) . ?
Co1 N1 2.151(2) 7_566 ?
O2 C1 1.245(4) . ?
O1 H1A 0.8703 . ?
O1 H1B 0.8703 . ?
O3 C1 1.243(4) . ?
N1 C2 1.336(4) . ?
N1 C6 1.338(4) . ?
N2 C7 1.347(3) . ?
N2 C7 1.347(3) 2_655 ?
C7 C8 1.384(4) . ?
C7 C4 1.482(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(3) . ?
N3 C12 1.333(4) 2_655 ?
N3 C12 1.333(4) . ?
C1 H1 0.9500 . ?
C4 C5 1.390(4) . ?
C4 C3 1.397(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(4) . ?
C6 H6 0.9500 . ?
C3 H3 0.9500 . ?
C9 C10 1.486(6) . ?
C10 C11 1.388(4) . ?
C10 C11 1.388(4) 2_655 ?
C11 H11 0.9500 . ?
C11 C12 1.392(5) . ?
C12 H12 0.9500 . ?

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
O2 Co1 O2 180.0 7_566 . ?
O2 Co1 O1 83.69(9) 7_566 7_566 ?
O2 Co1 O1 83.69(9) . . ?
O2 Co1 O1 96.31(9) 7_566 . ?
O2 Co1 O1 96.31(9) . 7_566 ?
O2 Co1 N1 88.85(9) 7_566 . ?
O2 Co1 N1 91.15(9) . . ?
O2 Co1 N1 91.15(9) 7_566 7_566 ?
O2 Co1 N1 88.85(9) . 7_566 ?
O1 Co1 O1 180.0 . 7_566 ?
N1 Co1 O1 87.86(9) 7_566 7_566 ?
N1 Co1 O1 87.86(9) . . ?
N1 Co1 O1 92.14(9) . 7_566 ?
N1 Co1 O1 92.14(9) 7_566 . ?
N1 Co1 N1 180.0 . 7_566 ?
C1 O2 Co1 127.72(19) . . ?
Co1 O1 H1A 109.4 . . ?
Co1 O1 H1B 109.4 . . ?
H1A O1 H1B 104.5 . . ?
C2 N1 Co1 120.48(19) . . ?
C2 N1 C6 116.8(2) . . ?
C6 N1 Co1 122.24(19) . . ?
C7 N2 C7 119.5(3) . 2_655 ?
N2 C7 C8 121.5(3) . . ?
N2 C7 C4 116.4(3) . . ?
C8 C7 C4 122.0(2) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C12 N3 C12 116.9(4) 2_655 . ?
O2 C1 H1 117.1 . . ?
O3 C1 O2 125.9(3) . . ?
O3 C1 H1 117.1 . . ?
C5 C4 C7 122.8(2) . . ?
C5 C4 C3 117.0(3) . . ?
C3 C4 C7 120.2(3) . . ?
N1 C2 H2 118.1 . . ?
N1 C2 C3 123.8(3) . . ?
C3 C2 H2 118.1 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 123.4(3) . . ?
N1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.4 . . ?
C8 C9 C8 119.1(4) 2_655 . ?
C8 C9 C10 120.46(19) 2_655 . ?
C8 C9 C10 120.45(19) . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 C9 121.2(2) 2_655 . ?
C11 C10 C11 117.7(4) 2_655 . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
N3 C12 C11 123.7(3) . . ?
N3 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?

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 O2 C1 O3 -171.9(2) . . . . ?
Co1 N1 C2 C3 -170.0(2) . . . . ?
Co1 N1 C6 C5 170.1(2) . . . . ?
N1 C2 C3 C4 -0.9(5) . . . . ?
N2 C7 C8 C9 -1.1(4) . . . . ?
N2 C7 C4 C5 169.8(2) . . . . ?
N2 C7 C4 C3 -8.5(4) . . . . ?
C7 N2 C7 C8 0.6(2) 2_655 . . . ?
C7 N2 C7 C4 -177.7(3) 2_655 . . . ?
C7 C8 C9 C8 0.55(19) . . . 2_655 ?
C7 C8 C9 C10 -179.45(19) . . . . ?
C7 C4 C5 C6 -177.3(3) . . . . ?
C7 C4 C3 C2 177.6(3) . . . . ?
C8 C7 C4 C5 -8.4(4) . . . . ?
C8 C7 C4 C3 173.3(3) . . . . ?
C8 C9 C10 C11 -139.8(2) . . . 2_655 ?
C8 C9 C10 C11 -139.8(2) 2_655 . . . ?
C8 C9 C10 C11 40.2(2) 2_655 . . 2_655 ?
C8 C9 C10 C11 40.2(2) . . . . ?
C4 C7 C8 C9 177.0(2) . . . . ?
C4 C5 C6 N1 0.5(5) . . . . ?
C2 N1 C6 C5 -2.1(4) . . . . ?
C5 C4 C3 C2 -0.8(4) . . . . ?
C6 N1 C2 C3 2.3(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C9 C10 C11 C12 179.5(2) . . . . ?
C10 C11 C12 N3 1.1(5) . . . . ?
C11 C10 C11 C12 -0.5(2) 2_655 . . . ?
C12 N3 C12 C11 -0.5(3) 2_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
