# Supplementary Information (SI) for Journal of Materials Chemistry B.
# 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_Mn(Cys)
_database_code_depnum_ccdc_archive 'CCDC 2466733'
loop_
_audit_author_name
_audit_author_address
'Andrzej Gladysiak'
;Oregon State University
United States of America
;
_audit_update_record             
;
2025-06-24 deposited with the CCDC.	2025-10-15 downloaded from the CCDC.
;
_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H10 Mn N2 O4 S2'
_chemical_formula_sum            'C6 H10 Mn N2 O4 S2'
_chemical_formula_weight         293.22
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C6 H8 N2 O4 S2 Mn1'
_chemical_oxdiff_usercomment     Mn(Cys)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 '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'
S S 0.3331 0.5567 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.03170(10)
_cell_length_b                   9.7203(2)
_cell_length_c                   20.4411(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     999.77(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4217
_cell_measurement_temperature    154.99(10)
_cell_measurement_theta_max      76.9770
_cell_measurement_theta_min      4.3220
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.558
_exptl_absorpt_coefficient_mu    14.663
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8068
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.463
_diffrn_reflns_theta_min         4.326
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      154.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  24.00   0.50    0.50    --  -47.39  71.00  58.00  156
  2  ω    -41.00 -15.00   0.50    2.00    --  -86.25  49.00-115.00   52
  3  ω   -137.00-112.00   0.50    2.00    --  -86.25-136.00  49.00   50
  4  ω   -140.00-115.00   0.50    2.00    --  -86.25 -49.00  97.00   50
  5  ω     95.00 156.00   0.50    2.00    --  107.75  49.00-115.00  122
  6  ω    132.00 177.00   0.50    2.00    --  107.75 133.00 -63.00   90
  7  ω     41.00  67.00   0.50    2.00    --  107.75-136.00  49.00   52
  8  ω     38.00  71.00   0.50    2.00    --  107.75 -71.00 -73.00   66
  9  ω    -24.00  19.00   0.50    0.50    --  -47.39  19.00 -30.00   86
 10  ω     91.00 119.00   0.50    0.50    --   47.39  77.00   0.00   56
 11  ω     92.00 119.00   0.50    0.50    --   47.39  77.00 -60.00   54
 12  ω    139.00 170.00   0.50    2.00    --  107.75  15.00  60.00   62
 13  ω    100.00 155.00   0.50    2.00    --  107.75 125.00 150.00  110
 14  ω     35.00  63.00   0.50    2.00    --  107.75 -94.00  30.00   56
 15  ω     41.00  70.00   0.50    2.00    --  107.75 -94.00-150.00   58
 16  ω     60.00  99.00   0.50    2.00    --  107.75-125.00 150.00   78
 17  ω    107.00 146.00   0.50    2.00    --  107.75  45.00-150.00   78
 18  ω     95.00 123.00   0.50    2.00    --  107.75  15.00  60.00   56
 19  ω     75.00 100.00   0.50    2.00    --  107.75 -94.00  30.00   50
 20  ω     43.00  85.00   0.50    2.00    --  107.75 -94.00  60.00   84
 21  ω     54.00 106.00   0.50    2.00    --  107.75 -94.00  90.00  104
 22  ω     37.00  64.00   0.50    2.00    --  107.75-125.00  30.00   54
 23  ω     82.00 111.00   0.50    2.00    --  107.75-125.00  30.00   58
 24  ω    146.00 176.00   0.50    2.00    --  107.75 125.00-120.00   60
 25  ω    129.00 178.00   0.50    2.00    --  107.75  45.00 -90.00   98
 26  ω     38.00  63.00   0.50    2.00    --  107.75 -61.00 -90.00   50
 27  ω     79.00 107.00   0.50    2.00    --  107.75-125.00 -60.00   56
 28  ω     50.00  99.00   0.50    2.00    --  107.75 -77.00 -60.00   98
 29  ω     38.00  64.00   0.50    2.00    --  107.75-125.00-150.00   52
 30  ω    102.00 127.00   0.50    2.00    --  107.75 125.00   0.00   50
 31  ω     43.00  68.00   0.50    2.00    --  107.75 -61.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2410768000
_diffrn_orient_matrix_UB_12      -0.0951363000
_diffrn_orient_matrix_UB_13      0.0105610000
_diffrn_orient_matrix_UB_21      -0.0313330000
_diffrn_orient_matrix_UB_22      0.0154260000
_diffrn_orient_matrix_UB_23      0.0746203000
_diffrn_orient_matrix_UB_31      -0.1860920000
_diffrn_orient_matrix_UB_32      -0.1258141000
_diffrn_orient_matrix_UB_33      0.0010953000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.665
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                1918
_reflns_number_total             2124
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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         0.532
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 
;
 Flack x determined using 711 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.115
_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)+(0.0532P)²+2.0371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1281
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B)
;
_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
Mn1 Mn 0.79148(18) 0.50023(10) 0.50633(5) 0.0207(3) Uani 1 1 d . . . . .
S1 S 0.4332(4) 0.7044(2) 0.27894(8) 0.0326(4) Uani 1 1 d . . . . .
S2 S 0.6639(4) 0.56130(18) 0.23394(8) 0.0327(4) Uani 1 1 d . . . . .
O1 O 1.0363(9) 0.6764(4) 0.4841(2) 0.0209(9) Uani 1 1 d . . . . .
O2 O 1.0560(11) 0.8671(5) 0.4224(2) 0.0260(10) Uani 1 1 d . . . . .
O3 O 0.9540(9) 0.6793(4) 0.0233(2) 0.0225(9) Uani 1 1 d . . . . .
O4 O 0.9579(11) 0.8878(5) 0.0687(2) 0.0278(10) Uani 1 1 d . . . . .
N1 N 0.5863(12) 0.5949(5) 0.4219(3) 0.0228(11) Uani 1 1 d . . . . .
H1A H 0.518790 0.528300 0.395445 0.027 Uiso 1 1 calc R U . . .
H1B H 0.449804 0.648578 0.436118 0.027 Uiso 1 1 calc R U . . .
N2 N 0.4976(11) 0.6133(6) 0.0872(3) 0.0226(11) Uani 1 1 d . . . . .
H2A H 0.349585 0.654878 0.071009 0.027 Uiso 1 1 calc R U . . .
H2B H 0.445943 0.552647 0.118672 0.027 Uiso 1 1 calc R U . . .
C1 C 0.9692(15) 0.7471(6) 0.4347(3) 0.0248(14) Uani 1 1 d . . . . .
C2 C 0.7780(14) 0.6780(6) 0.3861(3) 0.0237(13) Uani 1 1 d . . . . .
H2 H 0.886379 0.613412 0.358898 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6547(16) 0.7817(7) 0.3396(3) 0.0284(14) Uani 1 1 d . . . . .
H3A H 0.798617 0.831357 0.316565 0.034 Uiso 1 1 calc R U . . .
H3B H 0.553240 0.849978 0.365457 0.034 Uiso 1 1 calc R U . . .
C4 C 0.8755(14) 0.7670(6) 0.0647(3) 0.0227(13) Uani 1 1 d . . . . .
C5 C 0.6734(15) 0.7167(6) 0.1158(3) 0.0257(13) Uani 1 1 d . . . . .
H5 H 0.567546 0.795739 0.133174 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8439(16) 0.6531(7) 0.1705(3) 0.0304(15) Uani 1 1 d . . . . .
H6A H 0.947554 0.727647 0.191414 0.037 Uiso 1 1 calc R U . . .
H6B H 0.972284 0.588780 0.150226 0.037 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
Mn1 O1 2.158(4) . ?
Mn1 O2 2.277(5) 4_466 ?
Mn1 O3 2.166(4) 2_665 ?
Mn1 O4 2.266(5) 3_745 ?
Mn1 N1 2.211(5) . ?
Mn1 N2 2.253(6) 2_665 ?
S1 S2 2.032(3) . ?
S1 C3 1.829(7) . ?
S2 C6 1.816(7) . ?
O1 C1 1.267(8) . ?
O2 C1 1.270(8) . ?
O3 C4 1.264(8) . ?
O4 C4 1.248(8) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C2 1.456(9) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C5 1.461(9) . ?
C1 C2 1.538(10) . ?
C2 H2 1.0000 . ?
C2 C3 1.517(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.539(10) . ?
C5 H5 1.0000 . ?
C5 C6 1.538(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

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 Mn1 O2 88.98(17) . 4_466 ?
O1 Mn1 O3 177.03(17) . 2_665 ?
O1 Mn1 O4 85.56(18) . 3_745 ?
O1 Mn1 N1 76.82(19) . . ?
O1 Mn1 N2 105.91(19) . 2_665 ?
O3 Mn1 O2 93.29(18) 2_665 4_466 ?
O3 Mn1 O4 92.12(18) 2_665 3_745 ?
O3 Mn1 N1 101.20(19) 2_665 . ?
O3 Mn1 N2 75.90(18) 2_665 2_665 ?
O4 Mn1 O2 174.34(18) 3_745 4_466 ?
N1 Mn1 O2 91.16(19) . 4_466 ?
N1 Mn1 O4 86.1(2) . 3_745 ?
N1 Mn1 N2 175.0(2) . 2_665 ?
N2 Mn1 O2 93.05(19) 2_665 4_466 ?
N2 Mn1 O4 89.90(19) 2_665 3_745 ?
C3 S1 S2 103.9(3) . . ?
C6 S2 S1 105.8(3) . . ?
C1 O1 Mn1 116.5(4) . . ?
C1 O2 Mn1 124.9(4) . 4_566 ?
C4 O3 Mn1 118.2(4) . 2_664 ?
C4 O4 Mn1 126.5(5) . 3_755 ?
Mn1 N1 H1A 110.0 . . ?
Mn1 N1 H1B 110.0 . . ?
H1A N1 H1B 108.4 . . ?
C2 N1 Mn1 108.3(4) . . ?
C2 N1 H1A 110.0 . . ?
C2 N1 H1B 110.0 . . ?
Mn1 N2 H2A 109.6 2_664 . ?
Mn1 N2 H2B 109.6 2_664 . ?
H2A N2 H2B 108.1 . . ?
C5 N2 Mn1 110.2(4) . 2_664 ?
C5 N2 H2A 109.6 . . ?
C5 N2 H2B 109.6 . . ?
O1 C1 O2 124.3(6) . . ?
O1 C1 C2 116.4(5) . . ?
O2 C1 C2 119.2(6) . . ?
N1 C2 C1 109.3(5) . . ?
N1 C2 H2 107.0 . . ?
N1 C2 C3 114.4(6) . . ?
C1 C2 H2 107.0 . . ?
C3 C2 C1 111.7(5) . . ?
C3 C2 H2 107.0 . . ?
S1 C3 H3A 108.8 . . ?
S1 C3 H3B 108.8 . . ?
C2 C3 S1 113.6(5) . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
O3 C4 C5 116.5(5) . . ?
O4 C4 O3 125.1(6) . . ?
O4 C4 C5 118.3(6) . . ?
N2 C5 C4 110.3(5) . . ?
N2 C5 H5 110.4 . . ?
N2 C5 C6 110.6(5) . . ?
C4 C5 H5 110.4 . . ?
C6 C5 C4 104.6(6) . . ?
C6 C5 H5 110.4 . . ?
S2 C6 H6A 108.3 . . ?
S2 C6 H6B 108.3 . . ?
C5 C6 S2 116.0(6) . . ?
C5 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?

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
Mn1 O1 C1 O2 165.3(5) . . . . ?
Mn1 O1 C1 C2 -17.1(7) . . . . ?
Mn1 O2 C1 O1 -11.6(10) 4_566 . . . ?
Mn1 O2 C1 C2 170.9(4) 4_566 . . . ?
Mn1 O3 C4 O4 -162.2(5) 2_664 . . . ?
Mn1 O3 C4 C5 21.2(7) 2_664 . . . ?
Mn1 O4 C4 O3 12.5(10) 3_755 . . . ?
Mn1 O4 C4 C5 -170.9(4) 3_755 . . . ?
Mn1 N1 C2 C1 -36.6(5) . . . . ?
Mn1 N1 C2 C3 -162.8(4) . . . . ?
Mn1 N2 C5 C4 28.4(6) 2_664 . . . ?
Mn1 N2 C5 C6 -86.9(6) 2_664 . . . ?
S1 S2 C6 C5 -63.7(5) . . . . ?
S2 S1 C3 C2 -55.7(6) . . . . ?
O1 C1 C2 N1 37.2(8) . . . . ?
O1 C1 C2 C3 164.9(6) . . . . ?
O2 C1 C2 N1 -145.0(6) . . . . ?
O2 C1 C2 C3 -17.4(9) . . . . ?
O3 C4 C5 N2 -33.8(8) . . . . ?
O3 C4 C5 C6 85.2(7) . . . . ?
O4 C4 C5 N2 149.3(6) . . . . ?
O4 C4 C5 C6 -91.7(7) . . . . ?
N1 C2 C3 S1 -56.9(7) . . . . ?
N2 C5 C6 S2 -52.8(7) . . . . ?
C1 C2 C3 S1 178.2(5) . . . . ?
C4 C5 C6 S2 -171.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.504
_oxdiff_exptl_absorpt_empirical_full_min 0.430
