# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_itagaki2d_a
_database_code_depnum_ccdc_archive 'CCDC 2528130'
loop_
_audit_author_name
_audit_author_address
'Akinobu Nakada'
;Kyoto Universtiy
Japan
;
_audit_update_record             
;
2026-02-03 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12.50 H13 Cl0.50 Co0.50 N2 O3.50'
_chemical_formula_sum            'C12.50 H13 Cl0.50 Co0.50 N2 O3.50'
_chemical_formula_weight         294.44

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'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   17.2915(11)
_cell_length_b                   13.2926(6)
_cell_length_c                   14.2063(8)
_cell_angle_alpha                90
_cell_angle_beta                 122.833(6)
_cell_angle_gamma                90
_cell_volume                     2743.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    5254
_cell_measurement_theta_max      31.0450
_cell_measurement_theta_min      2.1780

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.772
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53801
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            10836
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.152
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3090
_reflns_number_gt                2747
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1110P)²+14.6416P] 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         3090
_refine_ls_number_parameters     209
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.2182
_refine_ls_wR_factor_gt          0.2130
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.126
_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
Co01 Co 0.500000 0.50003(5) 0.250000 0.0196(3) Uani 1 2 d S T P . .
O002 O 0.56892(19) 0.6002(2) 0.2304(2) 0.0275(6) Uani 1 1 d . . . . .
O003 O 0.6974(2) 0.6891(3) 0.3259(3) 0.0436(8) Uani 1 1 d . . . . .
N005 N 0.5964(2) 0.5051(2) 0.3973(3) 0.0232(7) Uani 1 1 d . . . . .
N006 N 0.4552(2) 0.3996(2) 0.3081(3) 0.0224(6) Uani 1 1 d . . . . .
C007 C 0.5938(2) 0.4479(3) 0.4725(3) 0.0233(7) Uani 1 1 d . . . . .
C008 C 0.6652(3) 0.4557(4) 0.5845(4) 0.0342(9) Uani 1 1 d . . . . .
H1 H 0.666226 0.414538 0.639879 0.041 Uiso 1 1 calc R U . . .
C009 C 0.4051(3) 0.2686(4) 0.4153(4) 0.0373(10) Uani 1 1 d . . . . .
H2 H 0.386816 0.223953 0.452048 0.045 Uiso 1 1 calc R U . . .
C00A C 0.6450(3) 0.6271(3) 0.3216(4) 0.0295(9) Uani 1 1 d . . . . .
C00B C 0.6626(3) 0.5720(3) 0.4235(4) 0.0279(8) Uani 1 1 d . . . . .
C00C C 0.3491(3) 0.2828(3) 0.3003(4) 0.0367(10) Uani 1 1 d . . . . .
H3 H 0.292458 0.247655 0.256937 0.044 Uiso 1 1 calc R U . . .
C00D C 0.5108(3) 0.3858(3) 0.4203(3) 0.0231(7) Uani 1 1 d . . . . .
C00E C 0.7341(3) 0.5840(4) 0.5333(4) 0.0386(10) Uani 1 1 d . . . . .
H4 H 0.781762 0.631455 0.553271 0.046 Uiso 1 1 calc R U . . .
C00F C 0.4879(3) 0.3201(3) 0.4762(4) 0.0303(9) Uani 1 1 d . . . . .
H5 H 0.527953 0.310175 0.554639 0.036 Uiso 1 1 calc R U . . .
C00G C 0.3775(3) 0.3488(3) 0.2505(4) 0.0287(8) Uani 1 1 d . . . . .
H6 H 0.339773 0.358267 0.171721 0.034 Uiso 1 1 calc R U . . .
C00H C 0.7344(3) 0.5247(4) 0.6136(4) 0.0409(11) Uani 1 1 d . . . . .
H7 H 0.783037 0.531540 0.689925 0.049 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8005(3) 0.2793(3) 0.5048(3) 0.0681(9) Uani 0.5 1 d . . P A -1
O4 O 0.988(2) 0.6516(10) 0.7334(12) 0.118(5) Uani 0.5 1 d D U P B -1
H17 H 0.948807 0.605627 0.703897 0.177 Uiso 0.5 1 calc R U P B -1
C10 C 1.0365(8) 0.6445(12) 0.8540(10) 0.061(3) Uani 0.5 1 d D U P B -1
H8 H 1.100736 0.625735 0.885009 0.092 Uiso 0.5 1 calc R U P B -1
H9 H 1.007036 0.593293 0.874014 0.092 Uiso 0.5 1 calc R U P B -1
H10 H 1.034262 0.709690 0.884694 0.092 Uiso 0.5 1 calc R U P B -1
O5 O 1.1125(6) 0.4001(6) 1.1145(8) 0.065(2) Uani 0.5 1 d D U P C -1
H19 H 1.131834 0.357585 1.088345 0.098 Uiso 0.5 1 calc R U P C -1
C11 C 1.1253(11) 0.4972(8) 1.0869(11) 0.063(4) Uani 0.5 1 d D U P C -1
H11 H 1.108506 0.546912 1.123704 0.095 Uiso 0.5 1 calc R U P C -1
H12 H 1.086440 0.506321 1.005518 0.095 Uiso 0.5 1 calc R U P C -1
H13 H 1.190057 0.506160 1.112106 0.095 Uiso 0.5 1 calc R U P C -1
C12 C 0.9938(13) 0.3746(12) 0.742(7) 0.096(5) Uani 0.5 1 d D U P D -1
H20 H 0.971612 0.363097 0.791668 0.143 Uiso 0.5 1 calc R U P D -1
H21 H 0.995408 0.310535 0.708992 0.143 Uiso 0.5 1 calc R U P D -1
H22 H 0.952284 0.421300 0.682304 0.143 Uiso 0.5 1 calc R U P D -1
O6 O 1.0848(10) 0.4169(11) 0.8053(13) 0.109(4) Uani 0.5 1 d D U P D -1
H23 H 1.081138 0.479534 0.809454 0.164 Uiso 0.5 1 calc R U P D -1


_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
Co01 N005 1.839(4) . ?
Co01 N005 1.839(3) 2_655 ?
Co01 O002 1.905(3) . ?
Co01 O002 1.906(3) 2_655 ?
Co01 N006 1.939(3) 2_655 ?
Co01 N006 1.939(3) . ?
O002 C00A 1.299(5) . ?
O003 C00A 1.201(5) . ?
N005 C007 1.331(5) . ?
N005 C00B 1.334(5) . ?
N006 C00G 1.318(5) . ?
N006 C00D 1.355(5) . ?
C007 C008 1.392(6) . ?
C007 C00D 1.462(5) . ?
C008 C00H 1.382(7) . ?
C008 H1 0.9500 . ?
C009 C00C 1.389(7) . ?
C009 C00F 1.388(6) . ?
C009 H2 0.9500 . ?
C00A C00B 1.498(6) . ?
C00B C00E 1.377(6) . ?
C00C C00G 1.374(6) . ?
C00C H3 0.9500 . ?
C00D C00F 1.374(5) . ?
C00E C00H 1.385(7) . ?
C00E H4 0.9500 . ?
C00F H5 0.9500 . ?
C00G H6 0.9500 . ?
C00H H7 0.9500 . ?
O4 C10 1.446(10) . ?
O4 H17 0.8400 . ?
C10 H8 0.9800 . ?
C10 H9 0.9800 . ?
C10 H10 0.9800 . ?
O5 C11 1.401(8) . ?
O5 H19 0.8400 . ?
C11 H11 0.9800 . ?
C11 H12 0.9800 . ?
C11 H13 0.9800 . ?
C12 O6 1.437(10) . ?
C12 H20 0.9800 . ?
C12 H21 0.9800 . ?
C12 H22 0.9800 . ?
O6 H23 0.8400 . ?

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
N005 Co01 N005 175.8(2) . 2_655 ?
N005 Co01 O002 83.54(13) . . ?
N005 Co01 O002 93.48(13) 2_655 . ?
N005 Co01 O002 93.49(13) . 2_655 ?
N005 Co01 O002 83.54(13) 2_655 2_655 ?
O002 Co01 O002 91.30(17) . 2_655 ?
N005 Co01 N006 100.68(14) . 2_655 ?
N005 Co01 N006 82.27(14) 2_655 2_655 ?
O002 Co01 N006 89.60(13) . 2_655 ?
O002 Co01 N006 165.82(13) 2_655 2_655 ?
N005 Co01 N006 82.27(14) . . ?
N005 Co01 N006 100.68(14) 2_655 . ?
O002 Co01 N006 165.82(13) . . ?
O002 Co01 N006 89.60(13) 2_655 . ?
N006 Co01 N006 92.98(18) 2_655 . ?
C00A O002 Co01 115.0(3) . . ?
C007 N005 C00B 123.7(4) . . ?
C007 N005 Co01 119.2(3) . . ?
C00B N005 Co01 116.9(3) . . ?
C00G N006 C00D 119.7(3) . . ?
C00G N006 Co01 126.6(3) . . ?
C00D N006 Co01 113.7(2) . . ?
N005 C007 C008 118.7(4) . . ?
N005 C007 C00D 111.5(3) . . ?
C008 C007 C00D 129.8(4) . . ?
C00H C008 C007 118.6(4) . . ?
C00H C008 H1 120.7 . . ?
C007 C008 H1 120.7 . . ?
C00C C009 C00F 119.4(4) . . ?
C00C C009 H2 120.3 . . ?
C00F C009 H2 120.3 . . ?
O003 C00A O002 124.6(4) . . ?
O003 C00A C00B 122.2(4) . . ?
O002 C00A C00B 113.2(3) . . ?
N005 C00B C00E 120.0(4) . . ?
N005 C00B C00A 111.3(4) . . ?
C00E C00B C00A 128.7(4) . . ?
C00G C00C C009 118.5(4) . . ?
C00G C00C H3 120.8 . . ?
C009 C00C H3 120.8 . . ?
N006 C00D C00F 121.5(4) . . ?
N006 C00D C007 113.3(3) . . ?
C00F C00D C007 125.2(4) . . ?
C00B C00E C00H 117.9(4) . . ?
C00B C00E H4 121.1 . . ?
C00H C00E H4 121.1 . . ?
C00D C00F C009 118.5(4) . . ?
C00D C00F H5 120.8 . . ?
C009 C00F H5 120.8 . . ?
N006 C00G C00C 122.4(4) . . ?
N006 C00G H6 118.8 . . ?
C00C C00G H6 118.8 . . ?
C008 C00H C00E 121.1(4) . . ?
C008 C00H H7 119.5 . . ?
C00E C00H H7 119.4 . . ?
C10 O4 H17 109.5 . . ?
O4 C10 H8 109.5 . . ?
O4 C10 H9 109.5 . . ?
H8 C10 H9 109.5 . . ?
O4 C10 H10 109.5 . . ?
H8 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
C11 O5 H19 109.5 . . ?
O5 C11 H11 109.5 . . ?
O5 C11 H12 109.5 . . ?
H11 C11 H12 109.5 . . ?
O5 C11 H13 109.5 . . ?
H11 C11 H13 109.5 . . ?
H12 C11 H13 109.5 . . ?
O6 C12 H20 109.5 . . ?
O6 C12 H21 109.5 . . ?
H20 C12 H21 109.5 . . ?
O6 C12 H22 109.5 . . ?
H20 C12 H22 109.5 . . ?
H21 C12 H22 109.5 . . ?
C12 O6 H23 109.5 . . ?

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
O002 Co01 N005 C007 178.1(3) . . . . ?
O002 Co01 N005 C007 87.2(3) 2_655 . . . ?
N006 Co01 N005 C007 -93.5(3) 2_655 . . . ?
N006 Co01 N005 C007 -1.9(3) . . . . ?
O002 Co01 N005 C00B 2.4(3) . . . . ?
O002 Co01 N005 C00B -88.5(3) 2_655 . . . ?
N006 Co01 N005 C00B 90.8(3) 2_655 . . . ?
N006 Co01 N005 C00B -177.6(3) . . . . ?
C00B N005 C007 C008 -1.8(6) . . . . ?
Co01 N005 C007 C008 -177.2(3) . . . . ?
C00B N005 C007 C00D 176.9(3) . . . . ?
Co01 N005 C007 C00D 1.6(4) . . . . ?
N005 C007 C008 C00H 1.8(6) . . . . ?
C00D C007 C008 C00H -176.6(4) . . . . ?
Co01 O002 C00A O003 -179.9(4) . . . . ?
Co01 O002 C00A C00B 0.5(4) . . . . ?
C007 N005 C00B C00E 0.8(6) . . . . ?
Co01 N005 C00B C00E 176.2(3) . . . . ?
C007 N005 C00B C00A -178.1(3) . . . . ?
Co01 N005 C00B C00A -2.7(4) . . . . ?
O003 C00A C00B N005 -178.2(4) . . . . ?
O002 C00A C00B N005 1.4(5) . . . . ?
O003 C00A C00B C00E 3.0(7) . . . . ?
O002 C00A C00B C00E -177.5(4) . . . . ?
C00F C009 C00C C00G -0.7(7) . . . . ?
C00G N006 C00D C00F -0.3(6) . . . . ?
Co01 N006 C00D C00F 177.6(3) . . . . ?
C00G N006 C00D C007 -179.5(3) . . . . ?
Co01 N006 C00D C007 -1.6(4) . . . . ?
N005 C007 C00D N006 0.1(4) . . . . ?
C008 C007 C00D N006 178.6(4) . . . . ?
N005 C007 C00D C00F -179.1(4) . . . . ?
C008 C007 C00D C00F -0.5(7) . . . . ?
N005 C00B C00E C00H 0.2(7) . . . . ?
C00A C00B C00E C00H 178.9(4) . . . . ?
N006 C00D C00F C009 -1.1(6) . . . . ?
C007 C00D C00F C009 178.0(4) . . . . ?
C00C C009 C00F C00D 1.6(7) . . . . ?
C00D N006 C00G C00C 1.2(6) . . . . ?
Co01 N006 C00G C00C -176.4(3) . . . . ?
C009 C00C C00G N006 -0.7(7) . . . . ?
C007 C008 C00H C00E -1.0(7) . . . . ?
C00B C00E C00H C008 0.0(7) . . . . ?

_refine_diff_density_max         1.994
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.120

