# Supplementary Information (SI) for ChemComm.
# 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_L1Co_100k
_database_code_depnum_ccdc_archive 'CCDC 2512162'
loop_
_audit_author_name
_audit_author_address
'manabu nakaya'
;Josai University
Japan
;
_audit_update_record             
;
2025-12-01 deposited with the CCDC.	2026-04-13 downloaded from the CCDC.
;
_audit_creation_date             2025-01-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H32 Cl2 Co N4 O2'
_chemical_formula_sum            'C32 H32 Cl2 Co N4 O2'
_chemical_formula_weight         634.44
_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'
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'
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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.8863(7)
_cell_length_b                   10.2693(6)
_cell_length_c                   21.4852(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2843.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.908
_cell_measurement_theta_min      2.469
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0921 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.8146.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21968
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_min         2.468
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2812
_reflns_number_total             2993
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.066
_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/[σ²(Fo²)+(0.0251P)²+1.9030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0622
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C8(H8), C2(H2), C13(H13), C3(H3), C11(H11), C4(H4),
 C10(H10), C1(H1)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_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 0.500000 1.00796(2) 0.750000 0.00907(8) Uani 1 2 d S T P . .
Cl1 Cl 0.52520(2) 1.14839(3) 0.83699(2) 0.01436(9) Uani 1 1 d . . . . .
O1 O 0.44715(7) 0.84459(9) 0.69600(4) 0.0141(2) Uani 1 1 d . . . . .
N1 N 0.33693(8) 0.99509(10) 0.76842(5) 0.0100(2) Uani 1 1 d . . . . .
N2 N 0.29724(9) 0.22691(11) 0.45844(5) 0.0176(2) Uani 1 1 d . . . . .
C6 C 0.35317(10) 0.81716(12) 0.69769(6) 0.0109(2) Uani 1 1 d . . . . .
C9 C 0.34901(10) 0.52031(12) 0.59201(6) 0.0124(3) Uani 1 1 d . . . . .
C7 C 0.30918(10) 0.71065(12) 0.66211(6) 0.0123(2) Uani 1 1 d . . . . .
H7 H 0.236097 0.700152 0.659184 0.015 Uiso 1 1 calc R U . . .
C14 C 0.43057(10) 0.44621(13) 0.56706(6) 0.0149(3) Uani 1 1 d . . . . .
H14 H 0.499482 0.463957 0.580288 0.018 Uiso 1 1 calc R U . . .
C8 C 0.37385(10) 0.62654(12) 0.63317(6) 0.0124(2) Uani 1 1 d . . . . .
H8 H 0.445672 0.639263 0.641076 0.015 Uiso 1 1 calc R U . . .
C12 C 0.31313(11) 0.31955(13) 0.50329(6) 0.0133(3) Uani 1 1 d . . . . .
C2 C 0.17780(10) 1.06124(13) 0.81654(6) 0.0139(3) Uani 1 1 d . . . . .
H2 H 0.142105 1.120008 0.843147 0.017 Uiso 1 1 calc R U . . .
C13 C 0.41437(10) 0.34873(13) 0.52412(6) 0.0157(3) Uani 1 1 d . . . . .
H13 H 0.471732 0.300799 0.508421 0.019 Uiso 1 1 calc R U . . .
C3 C 0.12545(10) 0.96032(13) 0.78754(6) 0.0147(3) Uani 1 1 d . . . . .
H3 H 0.053555 0.947191 0.795035 0.018 Uiso 1 1 calc R U . . .
C11 C 0.22999(10) 0.39088(13) 0.53003(6) 0.0138(3) Uani 1 1 d . . . . .
H11 H 0.160780 0.370979 0.518137 0.017 Uiso 1 1 calc R U . . .
C4 C 0.17917(10) 0.87843(13) 0.74735(6) 0.0128(3) Uani 1 1 d . . . . .
H4 H 0.144467 0.809795 0.726245 0.015 Uiso 1 1 calc R U . . .
C10 C 0.24740(10) 0.48823(12) 0.57279(6) 0.0132(3) Uani 1 1 d . . . . .
H10 H 0.190130 0.534588 0.589652 0.016 Uiso 1 1 calc R U . . .
C5 C 0.28502(10) 0.89922(12) 0.73871(6) 0.0104(2) Uani 1 1 d . . . . .
C1 C 0.28396(10) 1.07481(12) 0.80590(6) 0.0118(2) Uani 1 1 d . . . . .
H1 H 0.320073 1.143492 0.826097 0.014 Uiso 1 1 calc R U . . .
C15 C 0.19218(11) 0.18807(14) 0.44164(6) 0.0198(3) Uani 1 1 d . . . . .
H15A H 0.160298 0.141537 0.476575 0.030 Uiso 1 1 calc R U . . .
H15B H 0.194551 0.130864 0.405160 0.030 Uiso 1 1 calc R U . . .
H15C H 0.151015 0.265671 0.431890 0.030 Uiso 1 1 calc R U . . .
C16 C 0.38303(12) 0.14467(14) 0.43804(7) 0.0224(3) Uani 1 1 d . . . . .
H16A H 0.435933 0.198592 0.417799 0.034 Uiso 1 1 calc R U . . .
H16B H 0.357296 0.079566 0.408472 0.034 Uiso 1 1 calc R U . . .
H16C H 0.413509 0.100584 0.474126 0.034 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 Cl1 2.3829(3) 3_656 ?
Co1 Cl1 2.3829(3) . ?
Co1 O1 2.1505(9) 3_656 ?
Co1 O1 2.1505(9) . ?
Co1 N1 2.1424(11) . ?
Co1 N1 2.1424(11) 3_656 ?
O1 C6 1.2439(16) . ?
N1 C5 1.3507(16) . ?
N1 C1 1.3358(16) . ?
N2 C12 1.3694(16) . ?
N2 C15 1.4569(17) . ?
N2 C16 1.4587(18) . ?
C6 C7 1.4498(17) . ?
C6 C5 1.5028(17) . ?
C9 C14 1.4040(18) . ?
C9 C8 1.4404(18) . ?
C9 C10 1.4119(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.3518(18) . ?
C14 H14 0.9500 . ?
C14 C13 1.3772(18) . ?
C8 H8 0.9500 . ?
C12 C13 1.4115(19) . ?
C12 C11 1.4192(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.3846(19) . ?
C2 C1 1.3940(18) . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900(18) . ?
C11 H11 0.9500 . ?
C11 C10 1.3762(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3930(18) . ?
C10 H10 0.9500 . ?
C1 H1 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
Cl1 Co1 Cl1 105.520(18) . 3_656 ?
O1 Co1 Cl1 90.33(3) . 3_656 ?
O1 Co1 Cl1 159.79(3) 3_656 3_656 ?
O1 Co1 Cl1 159.79(3) . . ?
O1 Co1 Cl1 90.33(3) 3_656 . ?
O1 Co1 O1 77.45(5) . 3_656 ?
N1 Co1 Cl1 91.49(3) . . ?
N1 Co1 Cl1 92.78(3) 3_656 . ?
N1 Co1 Cl1 91.50(3) 3_656 3_656 ?
N1 Co1 Cl1 92.79(3) . 3_656 ?
N1 Co1 O1 74.98(4) 3_656 3_656 ?
N1 Co1 O1 99.37(4) . 3_656 ?
N1 Co1 O1 99.37(4) 3_656 . ?
N1 Co1 O1 74.98(4) . . ?
N1 Co1 N1 172.92(6) . 3_656 ?
C6 O1 Co1 117.99(8) . . ?
C5 N1 Co1 116.32(8) . . ?
C1 N1 Co1 125.09(8) . . ?
C1 N1 C5 118.59(11) . . ?
C12 N2 C15 120.23(11) . . ?
C12 N2 C16 120.03(12) . . ?
C15 N2 C16 118.12(11) . . ?
O1 C6 C7 122.43(11) . . ?
O1 C6 C5 117.32(11) . . ?
C7 C6 C5 120.25(11) . . ?
C14 C9 C8 118.59(12) . . ?
C14 C9 C10 117.14(12) . . ?
C10 C9 C8 124.22(12) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 118.92(12) . . ?
C8 C7 H7 120.5 . . ?
C9 C14 H14 118.8 . . ?
C13 C14 C9 122.43(12) . . ?
C13 C14 H14 118.8 . . ?
C9 C8 H8 115.5 . . ?
C7 C8 C9 129.00(12) . . ?
C7 C8 H8 115.5 . . ?
N2 C12 C13 120.58(12) . . ?
N2 C12 C11 122.04(12) . . ?
C13 C12 C11 117.37(11) . . ?
C3 C2 H2 120.7 . . ?
C3 C2 C1 118.62(12) . . ?
C1 C2 H2 120.7 . . ?
C14 C13 C12 120.46(12) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.32(12) . . ?
C4 C3 H3 120.3 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.48(12) . . ?
C10 C11 H11 119.3 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.54(12) . . ?
C5 C4 H4 120.7 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.06(12) . . ?
C11 C10 H10 119.5 . . ?
N1 C5 C6 113.36(11) . . ?
N1 C5 C4 122.25(12) . . ?
C4 C5 C6 124.37(11) . . ?
N1 C1 C2 122.63(12) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Co1 O1 C6 C7 178.76(9) . . . . ?
Co1 O1 C6 C5 -1.39(14) . . . . ?
Co1 N1 C5 C6 0.39(13) . . . . ?
Co1 N1 C5 C4 178.80(9) . . . . ?
Co1 N1 C1 C2 -179.51(9) . . . . ?
O1 C6 C7 C8 9.77(18) . . . . ?
O1 C6 C5 N1 0.65(16) . . . . ?
O1 C6 C5 C4 -177.72(12) . . . . ?
N2 C12 C13 C14 176.90(12) . . . . ?
N2 C12 C11 C10 -176.71(12) . . . . ?
C6 C7 C8 C9 -175.04(12) . . . . ?
C9 C14 C13 C12 0.1(2) . . . . ?
C7 C6 C5 N1 -179.49(11) . . . . ?
C7 C6 C5 C4 2.14(18) . . . . ?
C14 C9 C8 C7 179.60(13) . . . . ?
C14 C9 C10 C11 -1.86(19) . . . . ?
C8 C9 C14 C13 -175.50(12) . . . . ?
C8 C9 C10 C11 175.53(12) . . . . ?
C12 C11 C10 C9 -0.4(2) . . . . ?
C2 C3 C4 C5 1.42(19) . . . . ?
C13 C12 C11 C10 2.49(19) . . . . ?
C3 C2 C1 N1 0.62(19) . . . . ?
C3 C4 C5 N1 0.63(19) . . . . ?
C3 C4 C5 C6 178.86(11) . . . . ?
C11 C12 C13 C14 -2.31(19) . . . . ?
C10 C9 C14 C13 2.04(19) . . . . ?
C10 C9 C8 C7 2.2(2) . . . . ?
C5 N1 C1 C2 1.40(18) . . . . ?
C5 C6 C7 C8 -170.08(11) . . . . ?
C1 N1 C5 C6 179.56(10) . . . . ?
C1 N1 C5 C4 -2.03(18) . . . . ?
C1 C2 C3 C4 -2.01(19) . . . . ?
C15 N2 C12 C13 173.84(12) . . . . ?
C15 N2 C12 C11 -6.99(19) . . . . ?
C16 N2 C12 C13 8.63(19) . . . . ?
C16 N2 C12 C11 -172.20(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
