# Supplementary Information (SI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2494072'
loop_
_audit_author_name
_audit_author_address
'Igor A. V. Maldonado'
;Centro Nacional de Pesquisa em Energia e Materiais
Brazil
;
_audit_update_record             
;
2025-10-08 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 Mn N2 O10 S, 2(H2 O)'
_chemical_formula_sum            'C16 H18 Mn N2 O12 S'
_chemical_formula_weight         517.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0192 0.0096 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0330 0.0189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0517 0.0336 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3360 0.5651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5015 2.8075 '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'

_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                   20.2296(18)
_cell_length_b                   5.0967(4)
_cell_length_c                   21.5356(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.318(8)
_cell_angle_gamma                90
_cell_volume                     2197.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    1854
_cell_measurement_theta_min      4.1450
_cell_measurement_theta_max      64.2200

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_rad          0.100
_exptl_crystal_size_max          0.597
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    6.370
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.39553
_exptl_absorpt_correction_T_max  0.44477
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_reflns_number            2805
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.149
_diffrn_reflns_theta_max         66.218
_diffrn_reflns_theta_full        66.218
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.916
_reflns_number_total             2805
_reflns_number_gt                2087
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.36 (release 16-03-2009 CrysAlis171 .NET)
        (compiled Mar 16 2009,17:39:00)
;
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1093P)²+3.4619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2805
_refine_ls_number_parameters     174
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1919
_refine_ls_wR_factor_gt          0.1737
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.086
_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
Mn1 Mn 0.250000 0.750000 0.500000 0.0373(5) Uani 1 2 d DS . P . .
O1 O 0.3243(2) 0.6340(9) 0.4398(2) 0.0402(11) Uani 1 1 d . . . . .
N1 N 0.4365(3) 0.6887(11) 0.4367(2) 0.0302(12) Uani 1 1 d D . . . .
H1 H 0.475(2) 0.756(12) 0.457(3) 0.036 Uiso 1 1 d D U . . .
C1 C 0.4803(4) 0.1183(14) 0.3092(3) 0.0406(17) Uani 1 1 d . . . . .
O2 O 0.3284(2) 1.0264(9) 0.5234(2) 0.0386(11) Uani 1 1 d . . . . .
C2 C 0.5306(4) 0.2386(13) 0.3491(3) 0.0394(16) Uani 1 1 d . . . . .
H2 H 0.575833 0.191629 0.347938 0.047 Uiso 1 1 calc R U . . .
O3 O 0.1962(3) 1.0055(10) 0.4292(2) 0.0495(14) Uani 1 1 d D . . . .
H3A H 0.186(4) 1.164(7) 0.437(2) 0.059 Uiso 1 1 d D U . . .
H3B H 0.209(4) 1.034(13) 0.392(2) 0.059 Uiso 1 1 d D U . . .
C3 C 0.5153(3) 0.4288(13) 0.3913(3) 0.0328(14) Uani 1 1 d . . . . .
H3 H 0.549950 0.517894 0.417568 0.039 Uiso 1 1 calc R U . . .
O4 O 0.4337(2) 1.1159(9) 0.5102(2) 0.0342(11) Uani 1 1 d . . . . .
C4 C 0.4486(3) 0.4866(12) 0.3942(3) 0.0300(14) Uani 1 1 d . . . . .
C5 C 0.3979(4) 0.3592(15) 0.3556(3) 0.0424(17) Uani 1 1 d . . . . .
H5 H 0.352474 0.397038 0.358689 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4135(4) 0.1773(15) 0.3126(3) 0.0476(19) Uani 1 1 d . . . . .
H6 H 0.378924 0.092366 0.285295 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3782(3) 0.7497(12) 0.4556(3) 0.0305(14) Uani 1 1 d . . . . .
C8 C 0.3825(3) 0.9880(12) 0.5010(3) 0.0300(14) Uani 1 1 d . . . . .
S1 S 0.4895(6) -0.0958(6) 0.2494(12) 0.039(3) Uani 0.5 1 d D U P A -1
O5 O 0.4282(7) -0.216(3) 0.2214(6) 0.040(3) Uani 0.5 1 d D U P A -1
O6 O 0.5465(7) -0.265(3) 0.2686(6) 0.040(3) Uani 0.5 1 d D U P A -1
O7A O 0.1838(7) 1.059(3) 0.3006(4) 0.122(6) Uani 0.704(16) 1 d DG . P B 2
H7AA H 0.146393 1.131664 0.287869 0.146 Uiso 0.704(16) 1 d DG U P B 2
H7AB H 0.212651 1.170210 0.292329 0.146 Uiso 0.704(16) 1 d DG U P B 2
O7B O 0.2574(11) 1.083(6) 0.2047(9) 0.111(13) Uani 0.296(16) 1 d DG . P B 3
H7BA H 0.223280 1.088167 0.223532 0.133 Uiso 0.296(16) 1 d DG U P B 3
H7BB H 0.274075 1.235880 0.209359 0.133 Uiso 0.296(16) 1 d DG U P B 3


_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
Mn1 O2 2.126(5) 7_566 ?
Mn1 O2 2.126(5) . ?
Mn1 O3 2.173(6) . ?
Mn1 O3 2.173(6) 7_566 ?
Mn1 O1 2.202(4) 7_566 ?
Mn1 O1 2.202(4) . ?
O1 C7 1.243(8) . ?
N1 C7 1.338(8) . ?
N1 C4 1.422(8) . ?
N1 H1 0.90(3) . ?
C1 C2 1.377(11) . ?
C1 C6 1.397(12) . ?
C1 S1 1.72(2) . ?
O2 C8 1.273(8) . ?
C2 C3 1.392(9) . ?
C2 H2 0.9500 . ?
O3 H3A 0.86(2) . ?
O3 H3B 0.88(2) . ?
C3 C4 1.393(9) . ?
C3 H3 0.9500 . ?
O4 C8 1.216(8) . ?
C4 C5 1.386(10) . ?
C5 C6 1.379(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.554(9) . ?
S1 O5 1.437(15) . ?
S1 O6 1.450(15) . ?
O7A H7AA 0.8499 . ?
O7A H7AB 0.8501 . ?
O7B H7BA 0.8500 . ?
O7B H7BB 0.8499 . ?

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 Mn1 O2 180.0 7_566 . ?
O2 Mn1 O3 87.2(2) 7_566 . ?
O2 Mn1 O3 92.8(2) . . ?
O2 Mn1 O3 92.8(2) 7_566 7_566 ?
O2 Mn1 O3 87.2(2) . 7_566 ?
O3 Mn1 O3 180.0 . 7_566 ?
O2 Mn1 O1 76.59(17) 7_566 7_566 ?
O2 Mn1 O1 103.41(17) . 7_566 ?
O3 Mn1 O1 86.4(2) . 7_566 ?
O3 Mn1 O1 93.6(2) 7_566 7_566 ?
O2 Mn1 O1 103.41(17) 7_566 . ?
O2 Mn1 O1 76.59(17) . . ?
O3 Mn1 O1 93.6(2) . . ?
O3 Mn1 O1 86.4(2) 7_566 . ?
O1 Mn1 O1 180.0 7_566 . ?
C7 O1 Mn1 111.0(4) . . ?
C7 N1 C4 127.3(6) . . ?
C7 N1 H1 120(4) . . ?
C4 N1 H1 112(4) . . ?
C2 C1 C6 120.3(6) . . ?
C2 C1 S1 126.9(8) . . ?
C6 C1 S1 112.7(8) . . ?
C8 O2 Mn1 117.5(4) . . ?
C1 C2 C3 120.2(7) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
Mn1 O3 H3A 123(4) . . ?
Mn1 O3 H3B 123(4) . . ?
H3A O3 H3B 97(5) . . ?
C2 C3 C4 119.0(6) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.8(6) . . ?
C5 C4 N1 123.0(6) . . ?
C3 C4 N1 116.2(6) . . ?
C6 C5 C4 119.8(7) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 119.8(7) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
O1 C7 N1 125.7(6) . . ?
O1 C7 C8 120.6(5) . . ?
N1 C7 C8 113.7(5) . . ?
O4 C8 O2 127.9(6) . . ?
O4 C8 C7 119.4(5) . . ?
O2 C8 C7 112.7(5) . . ?
O5 S1 O6 117.9(6) . . ?
O5 S1 C1 113.9(10) . . ?
O6 S1 C1 109.3(15) . . ?
H7AA O7A H7AB 104.5 . . ?
H7BA O7B H7BB 104.5 . . ?

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
C6 C1 C2 C3 -2.9(10) . . . . ?
S1 C1 C2 C3 173.3(8) . . . . ?
C1 C2 C3 C4 2.8(9) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C2 C3 C4 N1 -178.0(5) . . . . ?
C7 N1 C4 C5 14.7(10) . . . . ?
C7 N1 C4 C3 -168.0(6) . . . . ?
C3 C4 C5 C6 -1.5(11) . . . . ?
N1 C4 C5 C6 175.7(6) . . . . ?
C4 C5 C6 C1 1.5(11) . . . . ?
C2 C1 C6 C5 0.7(11) . . . . ?
S1 C1 C6 C5 -175.9(8) . . . . ?
Mn1 O1 C7 N1 166.9(5) . . . . ?
Mn1 O1 C7 C8 -13.3(7) . . . . ?
C4 N1 C7 O1 1.6(10) . . . . ?
C4 N1 C7 C8 -178.3(5) . . . . ?
Mn1 O2 C8 O4 -177.2(5) . . . . ?
Mn1 O2 C8 C7 4.3(7) . . . . ?
O1 C7 C8 O4 -171.8(6) . . . . ?
N1 C7 C8 O4 8.1(8) . . . . ?
O1 C7 C8 O2 6.8(9) . . . . ?
N1 C7 C8 O2 -173.3(5) . . . . ?
C2 C1 S1 O5 172.0(9) . . . . ?
C6 C1 S1 O5 -11.6(14) . . . . ?
C2 C1 S1 O6 37.7(12) . . . . ?
C6 C1 S1 O6 -145.9(9) . . . . ?

_refine_diff_density_max         0.468
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.122


_exptl_crystal_recrystallization_method 'slow solvent difusion'
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2494073'
loop_
_audit_author_name
_audit_author_address
'Igor A. V. Maldonado'
;Centro Nacional de Pesquisa em Energia e Materiais
Brazil
;
_audit_update_record             
;
2025-10-08 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_2a                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.903 Why?  
RESPONSE:The crystal was weakly diffracting, therefore low completness
was obtained.
;
# end Validation Reply Form 
_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 Co0.87 Cu0.13 N2 O10 S, 4(H O0.50)'
_chemical_formula_sum            'C16 H20 Co0.87 Cu0.13 N2 O13 S'
_chemical_formula_weight         539.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0051 0.0024 '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 0.0096 0.0048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0160 0.0088 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1599 0.1700 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3359 1.2834 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2424 1.6545 '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                   19.8167(17)
_cell_length_b                   5.0621(5)
_cell_length_c                   21.336(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.625(12)
_cell_angle_gamma                90
_cell_volume                     2116.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1323
_cell_measurement_theta_min      2.4010
_cell_measurement_theta_max      29.1590

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             1109
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.518
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.13103
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.82654
_diffrn_radiation_type           synchrotron
_diffrn_source                   'LNLS SIRIUS BEAMLINE MX2'
_diffrn_measurement_device_type  'custom air-bearing with MK3 mini-kappa'
_diffrn_measurement_method       'shuterless \v scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            2295
_diffrn_reflns_av_unetI/netI     0.1247
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.246
_diffrn_reflns_theta_max         28.703
_diffrn_reflns_theta_full        28.703
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.903
_reflns_number_total             2295
_reflns_number_gt                1102
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
'MXCuBE3 (Gabadinho et al., 2010; Oscarsson et al. 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1637P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2295
_refine_ls_number_parameters     119
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0948
_refine_ls_wR_factor_ref         0.2727
_refine_ls_wR_factor_gt          0.2427
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.021
_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
O1 O 0.3218(4) 0.6223(15) 0.4410(3) 0.042(2) Uani 1 1 d . . . . .
N1 N 0.4351(4) 0.6798(16) 0.4373(4) 0.027(2) Uani 1 1 d D . . . .
H1 H 0.4705(17) 0.777(12) 0.450(4) 0.032 Uiso 1 1 d D U . . .
C1 C 0.4804(5) 0.103(2) 0.3101(4) 0.0332(11) Uani 1 1 d D U . . .
O2 O 0.3244(4) 1.0240(17) 0.5245(4) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.5309(5) 0.2302(19) 0.3484(4) 0.0332(11) Uani 1 1 d D . . . .
H2 H 0.577121 0.188175 0.345705 0.040 Uiso 1 1 calc R U . . .
O3 O 0.1977(4) 1.0009(15) 0.4303(4) 0.052(2) Uani 1 1 d D . . . .
C3 C 0.5168(5) 0.418(2) 0.3908(4) 0.0332(11) Uani 1 1 d D . . . .
H3 H 0.552769 0.505559 0.417256 0.040 Uiso 1 1 calc R U . . .
O4 O 0.4329(4) 1.1130(15) 0.5119(3) 0.0336(19) Uani 1 1 d . . . . .
C4 C 0.4485(5) 0.480(2) 0.3949(4) 0.0332(11) Uani 1 1 d D . . . .
O5 O 0.4548(7) -0.276(3) 0.2323(6) 0.0332(11) Uani 0.5 1 d D U P . .
C5 C 0.3959(6) 0.342(2) 0.3574(4) 0.0332(11) Uani 1 1 d D . . . .
H5 H 0.349536 0.371265 0.361748 0.040 Uiso 1 1 calc R U . . .
O6 O 0.5763(7) -0.233(3) 0.2807(6) 0.0332(11) Uani 0.5 1 d D U P . .
C6 C 0.4134(5) 0.160(2) 0.3136(5) 0.0332(11) Uani 1 1 d D . . . .
H6 H 0.378399 0.074066 0.285698 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3761(5) 0.743(2) 0.4572(4) 0.0273(19) Uani 1 1 d D U . . .
C8 C 0.3813(6) 0.986(2) 0.5019(5) 0.0273(19) Uani 1 1 d D U . . .
S1 S 0.5137(3) -0.1096(11) 0.2548(4) 0.0332(11) Uani 0.5 1 d D U P A -1
O7B O 0.2594(13) 0.068(7) 0.2033(13) 0.166(14) Uani 0.5 1 d . . P B -1
H7BA H 0.280090 -0.120776 0.208127 0.249 Uiso 0.5 1 d R U P B -1
H7BB H 0.290700 0.149655 0.232757 0.249 Uiso 0.5 1 d R U P B -1
O7A O 0.3043(9) -0.439(3) 0.2016(6) 0.196(9) Uani 1 1 d . . . C -1
H7AA H 0.296710 -0.381224 0.240154 0.294 Uiso 1 1 d R U . C -1
H7AB H 0.349440 -0.452594 0.203873 0.294 Uiso 1 1 d R U . C -1
Co1 Co 0.250000 0.750000 0.500000 0.0481(9) Uani 0.87 2 d S . P D 4
Cu1 Cu 0.250000 0.750000 0.500000 0.0481(9) Uani 0.13 2 d S . P D 5
H3A H 0.199219 1.152654 0.448310 0.072 Uiso 1 1 d DR U . D -1
H3B H 0.223652 1.011390 0.402155 0.072 Uiso 1 1 d DR U . 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
O1 C7 1.240(12) . ?
O1 Cu1 2.136(7) . ?
O1 Co1 2.136(7) . ?
N1 C7 1.342(12) . ?
N1 C4 1.409(12) . ?
N1 H1 0.87(2) . ?
C1 C2 1.356(12) . ?
C1 C6 1.371(12) . ?
C1 S1 1.795(12) . ?
O2 C8 1.305(12) . ?
O2 Cu1 2.035(8) . ?
O2 Co1 2.035(8) . ?
C2 C3 1.371(12) . ?
C2 H2 0.9500 . ?
O3 Cu1 2.106(9) . ?
O3 Co1 2.106(9) . ?
O3 H3A 0.8572 . ?
O3 H3B 0.8487 . ?
C3 C4 1.404(12) . ?
C3 H3 0.9500 . ?
O4 C8 1.201(12) . ?
C4 C5 1.401(12) . ?
O5 O6 0.673(17) 2_655 ?
O5 S1 1.459(13) . ?
C5 C6 1.391(12) . ?
C5 H5 0.9500 . ?
O6 S1 1.425(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.548(13) . ?
O7B H7BA 1.0400 . ?
O7B H7BB 0.9125 . ?
O7A H7AA 0.9064 . ?
O7A H7AB 0.8916 . ?

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
C7 O1 Cu1 108.2(6) . . ?
C7 O1 Co1 108.2(6) . . ?
C7 N1 C4 129.2(9) . . ?
C7 N1 H1 118.0(16) . . ?
C4 N1 H1 112.7(16) . . ?
C2 C1 C6 120.1(10) . . ?
C2 C1 S1 111.7(8) . . ?
C6 C1 S1 128.1(9) . . ?
C8 O2 Cu1 115.8(7) . . ?
C8 O2 Co1 115.8(7) . . ?
C1 C2 C3 121.4(10) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
H3A O3 H3B 106.1 . . ?
C2 C3 C4 119.3(10) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.7(9) . . ?
C5 C4 N1 122.0(9) . . ?
C3 C4 N1 118.3(9) . . ?
O6 O5 S1 126(3) 2_655 . ?
C6 C5 C4 118.3(9) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
O5 O6 S1 44.6(18) 2_655 . ?
C1 C6 C5 121.1(10) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C7 N1 123.6(9) . . ?
O1 C7 C8 122.5(9) . . ?
N1 C7 C8 113.8(9) . . ?
O4 C8 O2 127.8(9) . . ?
O4 C8 C7 120.8(9) . . ?
O2 C8 C7 111.4(9) . . ?
O6 S1 O5 118.8(8) . . ?
O6 S1 C1 113.2(8) . . ?
O5 S1 C1 102.0(7) . . ?
H7BA O7B H7BB 97.5 . . ?
H7AA O7A H7AB 106.1 . . ?
O2 Co1 O2 180.0(4) 7_566 . ?
O2 Co1 O3 91.8(3) 7_566 7_566 ?
O2 Co1 O3 88.2(3) . 7_566 ?
O2 Co1 O3 88.2(3) 7_566 . ?
O2 Co1 O3 91.8(3) . . ?
O3 Co1 O3 180.0(3) 7_566 . ?
O2 Co1 O1 99.4(3) 7_566 . ?
O2 Co1 O1 80.6(3) . . ?
O3 Co1 O1 86.1(3) 7_566 . ?
O3 Co1 O1 93.9(3) . . ?
O2 Co1 O1 80.6(3) 7_566 7_566 ?
O2 Co1 O1 99.4(3) . 7_566 ?
O3 Co1 O1 93.9(3) 7_566 7_566 ?
O3 Co1 O1 86.1(3) . 7_566 ?
O1 Co1 O1 180.0 . 7_566 ?
O2 Cu1 O2 180.0(4) 7_566 . ?
O2 Cu1 O3 91.8(3) 7_566 7_566 ?
O2 Cu1 O3 88.2(3) . 7_566 ?
O2 Cu1 O3 88.2(3) 7_566 . ?
O2 Cu1 O3 91.8(3) . . ?
O3 Cu1 O3 180.0(3) 7_566 . ?
O2 Cu1 O1 99.4(3) 7_566 . ?
O2 Cu1 O1 80.6(3) . . ?
O3 Cu1 O1 86.1(3) 7_566 . ?
O3 Cu1 O1 93.9(3) . . ?
O2 Cu1 O1 80.6(3) 7_566 7_566 ?
O2 Cu1 O1 99.4(3) . 7_566 ?
O3 Cu1 O1 93.9(3) 7_566 7_566 ?
O3 Cu1 O1 86.1(3) . 7_566 ?
O1 Cu1 O1 180.0 . 7_566 ?

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
C6 C1 C2 C3 -0.5(13) . . . . ?
S1 C1 C2 C3 174.9(8) . . . . ?
C1 C2 C3 C4 0.2(12) . . . . ?
C2 C3 C4 C5 2.5(14) . . . . ?
C2 C3 C4 N1 -177.8(8) . . . . ?
C7 N1 C4 C5 12.1(16) . . . . ?
C7 N1 C4 C3 -167.6(10) . . . . ?
C3 C4 C5 C6 -4.7(15) . . . . ?
N1 C4 C5 C6 175.6(9) . . . . ?
C2 C1 C6 C5 -1.9(15) . . . . ?
S1 C1 C6 C5 -176.5(8) . . . . ?
C4 C5 C6 C1 4.5(15) . . . . ?
Cu1 O1 C7 N1 168.6(8) . . . . ?
Co1 O1 C7 N1 168.6(8) . . . . ?
Cu1 O1 C7 C8 -12.4(12) . . . . ?
Co1 O1 C7 C8 -12.4(12) . . . . ?
C4 N1 C7 O1 1.6(17) . . . . ?
C4 N1 C7 C8 -177.4(9) . . . . ?
Cu1 O2 C8 O4 -176.6(9) . . . . ?
Co1 O2 C8 O4 -176.6(9) . . . . ?
Cu1 O2 C8 C7 3.7(11) . . . . ?
Co1 O2 C8 C7 3.7(11) . . . . ?
O1 C7 C8 O4 -172.9(9) . . . . ?
N1 C7 C8 O4 6.1(15) . . . . ?
O1 C7 C8 O2 6.8(15) . . . . ?
N1 C7 C8 O2 -174.2(9) . . . . ?
O5 O6 S1 O5 2(3) 2_655 . . . ?
O5 O6 S1 C1 121(3) 2_655 . . . ?
O6 O5 S1 O6 -179(2) 2_655 . . . ?
O6 O5 S1 C1 55(3) 2_655 . . . ?
C2 C1 S1 O6 35.8(11) . . . . ?
C6 C1 S1 O6 -149.2(11) . . . . ?
C2 C1 S1 O5 164.6(8) . . . . ?
C6 C1 S1 O5 -20.4(13) . . . . ?

_refine_diff_density_max         1.054
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.161


_exptl_crystal_recrystallization_method 'slow solvent diffusion'
