# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_xx1
_database_code_depnum_ccdc_archive 'CCDC 2422266'
loop_
_audit_author_name
_audit_author_address
'Peiqing Long'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-02-07 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_audit_creation_date             2024-10-21
_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         'C8 H10 Hg Mn N6 O2 S4'
_chemical_formula_sum            'C8 H10 Hg Mn N6 O2 S4'
_chemical_formula_weight         605.99
_chemical_absolute_configuration ?
_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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   8.6987(5)
_cell_length_b                   7.9671(5)
_cell_length_c                   13.4081(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.668(4)
_cell_angle_gamma                90
_cell_volume                     929.16(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4079
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.558
_cell_measurement_theta_min      2.557
_shelx_estimated_absorpt_T_max   0.425
_shelx_estimated_absorpt_T_min   0.178
_exptl_absorpt_coefficient_mu    9.391
_exptl_absorpt_correction_T_max  0.4248
_exptl_absorpt_correction_T_min  0.1785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7792
_diffrn_reflns_point_group_measured_fraction_full 0.885
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.556
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.724
_reflns_Friedel_fraction_full    0.773
_reflns_Friedel_fraction_max     0.723
_reflns_number_gt                3446
_reflns_number_total             3682
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.011(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3682
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      0.936
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0643
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.989(8)
 0.011(8)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C6 \\sim N5 \\sim C5 \\sim O1: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
4.a Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C)
4.b X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N6(H6D,H6E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.9191(9) 0.9987(11) 0.2959(6) 0.0442(18) Uani 1 1 d . . . . .
C2 C 1.1105(8) 0.5179(11) 0.1923(6) 0.0445(18) Uani 1 1 d . . . . .
C3 C 0.4253(9) 0.8837(11) 0.1221(7) 0.0450(19) Uani 1 1 d . . . . .
C4 C 0.9104(9) 0.8616(12) -0.0417(7) 0.050(2) Uani 1 1 d . . . . .
C5 C 0.6711(17) 0.5430(19) 0.3763(9) 0.0903(17) Uani 1 1 d . U . . .
C6 C 0.555(2) 0.6392(17) 0.4257(10) 0.095(2) Uani 1 1 d . U . . .
H6A H 0.567008 0.626414 0.496529 0.142 Uiso 1 1 calc R U . . .
H6B H 0.566041 0.755504 0.408282 0.142 Uiso 1 1 calc R U . . .
H6C H 0.455411 0.600212 0.405204 0.142 Uiso 1 1 calc R U . . .
C7 C 0.6709(11) 0.3421(12) 0.0574(8) 0.055(2) Uani 1 1 d . . . . .
C8 C 0.6250(19) 0.257(2) -0.0364(11) 0.097(4) Uani 1 1 d . . . . .
H8A H 0.629156 0.137609 -0.027024 0.146 Uiso 1 1 calc R U . . .
H8B H 0.522096 0.289415 -0.054482 0.146 Uiso 1 1 calc R U . . .
H8C H 0.693909 0.288759 -0.088497 0.146 Uiso 1 1 calc R U . . .
Hg1 Hg 1.25527(2) 1.15772(4) 0.24577(2) 0.05253(12) Uani 1 1 d . . . . .
Mn1 Mn 0.76039(13) 0.68839(15) 0.16158(9) 0.0392(3) Uani 1 1 d . . . . .
N1 N 0.8510(9) 0.8929(12) 0.2589(7) 0.0576(19) Uani 1 1 d . . . . .
N2 N 0.9840(9) 0.5592(12) 0.1814(7) 0.067(2) Uani 1 1 d . . . . .
N3 N 0.5430(9) 0.8281(9) 0.1391(7) 0.0533(19) Uani 1 1 d . . . . .
N4 N 0.8588(9) 0.8198(11) 0.0323(7) 0.064(2) Uani 1 1 d . . . . .
N5 N 0.7672(15) 0.4605(18) 0.4354(8) 0.097(2) Uani 1 1 d . U . . .
H5A H 0.839592 0.401044 0.410245 0.117 Uiso 1 1 calc R U . . .
H5B H 0.757367 0.466180 0.499059 0.117 Uiso 1 1 calc R U . . .
N6 N 0.7058(15) 0.2493(15) 0.1336(9) 0.098(3) Uani 1 1 d . . . . .
H6D H 0.731747 0.295162 0.189386 0.117 Uiso 1 1 calc R U . . .
H6E H 0.703020 0.141715 0.128496 0.117 Uiso 1 1 calc R U . . .
O1 O 0.6820(11) 0.5374(12) 0.2855(6) 0.0895(18) Uani 1 1 d . U . . .
O2 O 0.6731(8) 0.4998(9) 0.0609(5) 0.0608(17) Uani 1 1 d . . . . .
S1 S 1.2924(2) 1.4683(4) 0.2035(2) 0.0644(7) Uani 1 1 d . . . . .
S2 S 1.4896(3) 1.0828(5) 0.35242(18) 0.0783(9) Uani 1 1 d . . . . .
S3 S 1.0146(3) 1.1537(3) 0.3513(2) 0.0563(6) Uani 1 1 d . . . . .
S4 S 1.2536(3) 0.9629(4) 0.0982(2) 0.0746(9) Uani 1 1 d . . . . .


_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
C1 N1 1.140(11) . ?
C1 S3 1.659(10) . ?
C2 N2 1.156(11) . ?
C2 S1 1.636(8) 1_545 ?
C3 N3 1.136(12) . ?
C3 S4 1.649(8) 1_455 ?
C4 N4 1.143(12) . ?
C4 S2 1.646(9) 2_474 ?
C5 C6 1.434(18) . ?
C5 N5 1.320(18) . ?
C5 O1 1.222(14) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.480(16) . ?
C7 N6 1.294(15) . ?
C7 O2 1.257(10) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
Hg1 S1 2.560(3) . ?
Hg1 S2 2.547(2) . ?
Hg1 S3 2.541(2) . ?
Hg1 S4 2.514(3) . ?
Mn1 N1 2.226(9) . ?
Mn1 N2 2.214(8) . ?
Mn1 N3 2.212(8) . ?
Mn1 N4 2.207(8) . ?
Mn1 O1 2.168(8) . ?
Mn1 O2 2.153(7) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 H6D 0.8600 . ?
N6 H6E 0.8600 . ?

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
N1 C1 S3 178.6(7) . . ?
N2 C2 S1 176.7(9) . 1_545 ?
N3 C3 S4 179.4(10) . 1_455 ?
N4 C4 S2 178.0(10) . 2_474 ?
N5 C5 C6 115.6(11) . . ?
O1 C5 C6 122.8(14) . . ?
O1 C5 N5 121.6(12) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N6 C7 C8 117.9(11) . . ?
O2 C7 C8 119.5(11) . . ?
O2 C7 N6 122.6(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S2 Hg1 S1 104.39(11) . . ?
S3 Hg1 S1 104.04(8) . . ?
S3 Hg1 S2 110.09(9) . . ?
S4 Hg1 S1 114.95(11) . . ?
S4 Hg1 S2 107.11(9) . . ?
S4 Hg1 S3 115.68(9) . . ?
N2 Mn1 N1 88.0(3) . . ?
N3 Mn1 N1 90.4(3) . . ?
N3 Mn1 N2 177.3(3) . . ?
N4 Mn1 N1 88.6(3) . . ?
N4 Mn1 N2 88.1(3) . . ?
N4 Mn1 N3 89.6(3) . . ?
O1 Mn1 N1 94.0(4) . . ?
O1 Mn1 N2 86.2(4) . . ?
O1 Mn1 N3 96.2(3) . . ?
O1 Mn1 N4 173.7(3) . . ?
O2 Mn1 N1 177.0(3) . . ?
O2 Mn1 N2 93.1(3) . . ?
O2 Mn1 N3 88.3(3) . . ?
O2 Mn1 N4 88.6(3) . . ?
O2 Mn1 O1 89.0(3) . . ?
C1 N1 Mn1 167.0(7) . . ?
C2 N2 Mn1 168.8(8) . . ?
C3 N3 Mn1 172.1(7) . . ?
C4 N4 Mn1 168.5(9) . . ?
C5 N5 H5A 120.0 . . ?
C5 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C7 N6 H6D 120.0 . . ?
C7 N6 H6E 120.0 . . ?
H6D N6 H6E 120.0 . . ?
C5 O1 Mn1 140.5(10) . . ?
C7 O2 Mn1 136.5(7) . . ?
C2 S1 Hg1 97.4(3) 1_565 . ?
C4 S2 Hg1 94.6(3) 2_575 . ?
C1 S3 Hg1 99.9(3) . . ?
C3 S4 Hg1 95.0(3) 1_655 . ?

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 C5 O1 Mn1 76(2) . . . . ?
C8 C7 O2 Mn1 -167.8(9) . . . . ?
N5 C5 O1 Mn1 -103.9(18) . . . . ?
N6 C7 O2 Mn1 13.1(16) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.989(8)
2 0.011(8)

