# Supplementary Information (SI) for ChemComm.
# 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_cu_nlg_zf_0m
_database_code_depnum_ccdc_archive 'CCDC 2445737'
loop_
_audit_author_name
_audit_author_address
'Feng Zhao'
;Nanjing University Of Science  Technology
China
;
_audit_update_record             
;
2025-04-22 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_audit_creation_date             2024-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Co H8 N10 O4, 2(H4 O2)'
_chemical_formula_sum            'Co H16 N10 O8'
_chemical_formula_weight         343.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co -2.3653 3.6143 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           69
_space_group_name_H-M_alt        'F m m m'
_space_group_name_Hall           '-F 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   6.4648(3)
_cell_length_b                   12.1663(5)
_cell_length_c                   17.1617(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1349.81(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3187
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.07
_cell_measurement_theta_min      7.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.541
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.4187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1312 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.5560.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3725
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.059
_diffrn_reflns_theta_min         7.280
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_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                370
_reflns_number_total             370
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.173
_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)+(0.0430P)²+2.6243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0739
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H2A(0.5) H2B(0.5)
3.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B)
;
_atom_sites_solution_hydrogens   difmap
_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 -0.500000 -0.500000 0.0130(3) Uani 1 8 d S T P . .
O1 O 0.2767(3) -0.37837(15) -0.500000 0.0243(5) Uani 1 2 d S T P . .
H1A H 0.227033 -0.370479 -0.453050 0.036 Uiso 0.5 1 d R U P . .
H1B H 0.170943 -0.399629 -0.527750 0.036 Uiso 0.5 1 d R U P . .
N1 N 0.500000 -0.500000 -0.37552(17) 0.0176(7) Uani 1 4 d S T P . .
N2 N 0.500000 -0.41179(18) -0.33085(13) 0.0218(5) Uani 1 2 d S T P . .
N3 N 0.500000 -0.44559(18) -0.25801(14) 0.0238(5) Uani 1 2 d S T P . .
O2 O 0.000000 -0.32074(15) -0.38331(10) 0.0227(5) Uani 1 2 d S T P . .
H2A H 0.033960 -0.356498 -0.341286 0.034 Uiso 0.5 1 d R U P . .
H2B H 0.033720 -0.252918 -0.373446 0.034 Uiso 0.5 1 d R U P . .


_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 2.0672(18) 19_655 ?
Co1 O1 2.0672(18) . ?
Co1 O1 2.0672(18) 17_644 ?
Co1 O1 2.0672(18) 3_544 ?
Co1 N1 2.136(3) 17_644 ?
Co1 N1 2.136(3) . ?
O1 H1A 0.8727 . ?
O1 H1A 0.8727 18_554 ?
O1 H1B 0.8726 . ?
O1 H1B 0.8725 18_554 ?
N1 N2 1.319(3) 2_645 ?
N1 N2 1.319(3) . ?
N2 N3 1.316(3) . ?
N3 N3 1.324(4) 2_645 ?
O2 H2A 0.8703 19 ?
O2 H2A 0.8704 . ?
O2 H2B 0.8700 19 ?
O2 H2B 0.8700 . ?

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 O1 180.0 19_655 3_544 ?
O1 Co1 O1 88.58(12) 3_544 17_644 ?
O1 Co1 O1 91.42(12) 19_655 17_644 ?
O1 Co1 O1 91.42(12) 3_544 . ?
O1 Co1 O1 88.58(11) 19_655 . ?
O1 Co1 O1 180.00(7) 17_644 . ?
O1 Co1 N1 90.0 19_655 17_644 ?
O1 Co1 N1 90.0 17_644 . ?
O1 Co1 N1 90.0 17_644 17_644 ?
O1 Co1 N1 90.0 3_544 17_644 ?
O1 Co1 N1 90.0 19_655 . ?
O1 Co1 N1 90.0 3_544 . ?
O1 Co1 N1 90.0 . 17_644 ?
O1 Co1 N1 90.0 . . ?
N1 Co1 N1 180.0 . 17_644 ?
Co1 O1 H1A 109.617(11) . 18_554 ?
Co1 O1 H1A 109.6 . . ?
Co1 O1 H1B 109.58(5) . 18_554 ?
Co1 O1 H1B 109.6 . . ?
H1A O1 H1A 134.8 . 18_554 ?
H1A O1 H1B 40.6 . 18_554 ?
H1A O1 H1B 104.4 18_554 18_554 ?
H1A O1 H1B 104.4 . . ?
H1B O1 H1A 40.6 . 18_554 ?
H1B O1 H1B 66.2 . 18_554 ?
N2 N1 Co1 125.54(14) 2_645 . ?
N2 N1 Co1 125.54(14) . . ?
N2 N1 N2 108.9(3) . 2_645 ?
N3 N2 N1 107.3(2) . . ?
N2 N3 N3 108.21(13) . 2_645 ?
H2A O2 H2A 29.2 . 19 ?
H2A O2 H2B 104.5 . . ?
H2A O2 H2B 104.5 19 19 ?
H2A O2 H2B 112.1 . 19 ?
H2B O2 H2A 112.1 . 19 ?
H2B O2 H2B 29.0 . 19 ?

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 N1 N2 N3 180.000(0) . . . . ?
N1 N2 N3 N3 0.000(1) . . . 2_645 ?
N2 N1 N2 N3 0.000(1) 2_645 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
