# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_SNG104
_database_code_depnum_ccdc_archive 'CCDC 2216962'
loop_
_audit_author_name
_audit_author_address
'Lika Zorina'
;Institute of Solid State Physics RAS
Russia
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H10 Fe N6 O4 S2, Li, 3(H2 O)'
_chemical_formula_sum            'C8 H16 Fe Li N6 O7 S2'
_chemical_formula_weight         435.18

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'
Fe Fe 0.3463 0.8444 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.07939(18)
_cell_length_b                   10.2460(2)
_cell_length_c                   11.3580(3)
_cell_angle_alpha                96.8310(18)
_cell_angle_beta                 110.156(2)
_cell_angle_gamma                99.2511(18)
_cell_volume                     855.61(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    7408
_cell_measurement_theta_min      2.0480
_cell_measurement_theta_max      30.9060

_exptl_crystal_description       wedge
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             446
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    1.170
_shelx_estimated_absorpt_T_min   0.624
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_T_min  0.87961
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.871
_oxdiff_exptl_absorpt_empirical_full_max 1.207
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 5.2283
_diffrn_reflns_number            13337
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.945
_diffrn_reflns_theta_max         30.877
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4827
_reflns_number_gt                4280
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+0.4589P] 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         4827
_refine_ls_number_parameters     258
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.064

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
Fe1 Fe 0.08172(3) 0.25474(2) 0.31256(2) 0.01181(6) Uani 1 1 d . . . . .
S1 S 0.30997(5) 0.14879(4) 0.36454(3) 0.01514(8) Uani 1 1 d . . . . .
S2 S 0.25495(5) 0.46125(4) 0.37158(3) 0.01627(8) Uani 1 1 d . . . . .
O1 O -0.13641(13) 0.32147(11) 0.22398(9) 0.0163(2) Uani 1 1 d . . . . .
O2 O -0.09007(14) 0.08622(10) 0.29281(9) 0.0159(2) Uani 1 1 d . . . . .
O3 O -0.31145(15) 0.33797(12) 0.02866(10) 0.0217(2) Uani 1 1 d . . . . .
O4 O -0.24961(16) -0.01151(12) 0.39701(11) 0.0241(2) Uani 1 1 d . . . . .
N1 N 0.08186(16) 0.22072(12) 0.14349(11) 0.0150(2) Uani 1 1 d . . . . .
N2 N 0.21025(17) 0.16612(14) 0.11321(12) 0.0183(3) Uani 1 1 d . . . . .
N3 N 0.06523(16) 0.28628(12) 0.47702(11) 0.0123(2) Uani 1 1 d . . . . .
N4 N 0.15432(16) 0.40092(12) 0.56769(11) 0.0145(2) Uani 1 1 d . . . . .
N5 N 0.4543(2) 0.07461(16) 0.19751(15) 0.0254(3) Uani 1 1 d . . . . .
H5A H 0.458(3) 0.064(2) 0.128(2) 0.031 Uiso 1 1 d . U . . .
H5B H 0.518(3) 0.041(2) 0.254(2) 0.031 Uiso 1 1 d . U . . .
N6 N 0.32122(18) 0.61101(14) 0.59771(13) 0.0189(3) Uani 1 1 d . . . . .
H6A H 0.301(3) 0.631(2) 0.6635(19) 0.023 Uiso 1 1 d . U . . .
H6B H 0.396(3) 0.663(2) 0.5829(19) 0.023 Uiso 1 1 d . U . . .
C1 C 0.32247(19) 0.13000(15) 0.21305(14) 0.0167(3) Uani 1 1 d . . . . .
C2 C -0.0474(2) 0.25083(16) 0.05382(14) 0.0181(3) Uani 1 1 d . . . . .
C3 C -0.17653(19) 0.30706(15) 0.10304(14) 0.0164(3) Uani 1 1 d . . . . .
C4 C 0.24161(18) 0.49081(14) 0.52278(13) 0.0144(3) Uani 1 1 d . . . . .
C5 C -0.04178(19) 0.19476(14) 0.50131(13) 0.0141(3) Uani 1 1 d . . . . .
C6 C -0.13389(19) 0.08001(15) 0.39164(13) 0.0153(3) Uani 1 1 d . . . . .
C7 C -0.0681(2) 0.2324(2) -0.08269(15) 0.0295(4) Uani 1 1 d . . . . .
H7A H 0.033615 0.291308 -0.091392 0.044 Uiso 1 1 calc R U . . .
H7B H -0.181317 0.255263 -0.133233 0.044 Uiso 1 1 calc R U . . .
H7C H -0.070225 0.138375 -0.113447 0.044 Uiso 1 1 calc R U . . .
C8 C -0.0797(2) 0.20194(16) 0.62034(15) 0.0211(3) Uani 1 1 d . . . . .
H8A H 0.018106 0.176845 0.686794 0.032 Uiso 1 1 calc R U . . .
H8B H -0.194105 0.139774 0.604241 0.032 Uiso 1 1 calc R U . . .
H8C H -0.088068 0.293940 0.648703 0.032 Uiso 1 1 calc R U . . .
Li1 Li -0.5309(4) 0.2818(3) -0.1207(3) 0.0226(6) Uani 1 1 d . . . . .
O5W O -0.49658(18) 0.24266(13) -0.28257(12) 0.0282(3) Uani 1 1 d D . . . .
H5WA H -0.476(3) 0.300(2) -0.318(2) 0.042 Uiso 1 1 d D U . . .
H5WB H -0.572(3) 0.1787(19) -0.324(2) 0.042 Uiso 1 1 d D U . . .
O6W O -0.6717(2) 0.41561(14) -0.15615(12) 0.0346(3) Uani 1 1 d D . . . .
H6WA H -0.663(4) 0.4862(18) -0.116(2) 0.052 Uiso 1 1 d D U . . .
H6WB H -0.724(3) 0.413(3) -0.2282(15) 0.052 Uiso 1 1 d D U . . .
O7W O -0.66728(16) 0.11818(12) -0.09097(11) 0.0215(2) Uani 1 1 d D . . . .
H7WA H -0.716(3) 0.136(2) -0.0464(18) 0.032 Uiso 1 1 d D U . . .
H7WB H -0.745(2) 0.0666(19) -0.1460(18) 0.032 Uiso 1 1 d D 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
Fe1 N3 1.9112(12) . ?
Fe1 N1 1.9109(12) . ?
Fe1 O2 1.9700(10) . ?
Fe1 O1 1.9785(10) . ?
Fe1 S2 2.2247(4) . ?
Fe1 S1 2.2302(4) . ?
S1 C1 1.7479(15) . ?
S2 C4 1.7512(15) . ?
O1 C3 1.2819(17) . ?
O2 C6 1.2934(17) . ?
O3 C3 1.2419(18) . ?
O3 Li1 1.928(3) . ?
O4 C6 1.2362(18) . ?
N1 C2 1.2918(19) . ?
N1 N2 1.3762(17) . ?
N2 C1 1.321(2) . ?
N3 C5 1.2916(18) . ?
N3 N4 1.3740(16) . ?
N4 C4 1.3254(19) . ?
N5 C1 1.337(2) . ?
N5 H5A 0.79(2) . ?
N5 H5B 0.82(2) . ?
N6 C4 1.3317(19) . ?
N6 H6A 0.83(2) . ?
N6 H6B 0.82(2) . ?
C2 C7 1.486(2) . ?
C2 C3 1.500(2) . ?
C5 C8 1.482(2) . ?
C5 C6 1.490(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Li1 O6W 1.911(3) . ?
Li1 O5W 1.957(3) . ?
Li1 O7W 1.984(3) . ?
Li1 H5WB 2.31(2) . ?
Li1 H7WA 2.37(2) . ?
O5W H5WA 0.774(15) . ?
O5W H5WB 0.792(15) . ?
O6W H6WA 0.786(15) . ?
O6W H6WB 0.775(15) . ?
O7W H7WA 0.763(14) . ?
O7W H7WB 0.781(14) . ?

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
N3 Fe1 N1 176.37(5) . . ?
N3 Fe1 O2 82.09(5) . . ?
N1 Fe1 O2 95.62(5) . . ?
N3 Fe1 O1 95.20(5) . . ?
N1 Fe1 O1 81.77(5) . . ?
O2 Fe1 O1 84.87(4) . . ?
N3 Fe1 S2 85.20(4) . . ?
N1 Fe1 S2 96.87(4) . . ?
O2 Fe1 S2 166.58(3) . . ?
O1 Fe1 S2 92.05(3) . . ?
N3 Fe1 S1 97.47(4) . . ?
N1 Fe1 S1 85.33(4) . . ?
O2 Fe1 S1 90.40(3) . . ?
O1 Fe1 S1 165.74(3) . . ?
S2 Fe1 S1 95.505(15) . . ?
C1 S1 Fe1 94.69(5) . . ?
C4 S2 Fe1 95.15(5) . . ?
C3 O1 Fe1 113.07(9) . . ?
C6 O2 Fe1 112.50(9) . . ?
C3 O3 Li1 147.77(14) . . ?
C2 N1 N2 119.16(12) . . ?
C2 N1 Fe1 117.13(10) . . ?
N2 N1 Fe1 123.71(9) . . ?
C1 N2 N1 111.40(12) . . ?
C5 N3 N4 118.73(12) . . ?
C5 N3 Fe1 116.96(10) . . ?
N4 N3 Fe1 124.26(9) . . ?
C4 N4 N3 111.22(12) . . ?
C1 N5 H5A 117.6(15) . . ?
C1 N5 H5B 120.7(15) . . ?
H5A N5 H5B 121(2) . . ?
C4 N6 H6A 119.8(14) . . ?
C4 N6 H6B 121.0(14) . . ?
H6A N6 H6B 119.0(19) . . ?
N2 C1 N5 118.02(14) . . ?
N2 C1 S1 124.45(11) . . ?
N5 C1 S1 117.53(12) . . ?
N1 C2 C7 124.55(14) . . ?
N1 C2 C3 112.16(13) . . ?
C7 C2 C3 123.29(13) . . ?
O3 C3 O1 123.75(14) . . ?
O3 C3 C2 120.46(13) . . ?
O1 C3 C2 115.79(12) . . ?
N4 C4 N6 117.20(13) . . ?
N4 C4 S2 123.99(11) . . ?
N6 C4 S2 118.81(12) . . ?
N3 C5 C8 125.56(13) . . ?
N3 C5 C6 112.17(12) . . ?
C8 C5 C6 122.21(13) . . ?
O4 C6 O2 123.86(13) . . ?
O4 C6 C5 119.88(13) . . ?
O2 C6 C5 116.21(13) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O6W Li1 O3 114.63(15) . . ?
O6W Li1 O5W 100.18(14) . . ?
O3 Li1 O5W 115.09(15) . . ?
O6W Li1 O7W 111.69(15) . . ?
O3 Li1 O7W 105.36(14) . . ?
O5W Li1 O7W 110.02(14) . . ?
O6W Li1 H5WB 101.5(6) . . ?
O3 Li1 H5WB 129.1(6) . . ?
O5W Li1 H5WB 19.1(5) . . ?
O7W Li1 H5WB 92.2(5) . . ?
O6W Li1 H7WA 99.1(5) . . ?
O3 Li1 H7WA 101.5(5) . . ?
O5W Li1 H7WA 125.7(5) . . ?
O7W Li1 H7WA 17.4(4) . . ?
H5WB Li1 H7WA 107.0(6) . . ?
Li1 O5W H5WA 121.0(18) . . ?
Li1 O5W H5WB 106.9(18) . . ?
H5WA O5W H5WB 117(2) . . ?
Li1 O6W H6WA 131.5(19) . . ?
Li1 O6W H6WB 114(2) . . ?
H6WA O6W H6WB 111(3) . . ?
Li1 O7W H7WA 111.3(17) . . ?
Li1 O7W H7WB 122.7(16) . . ?
H7WA O7W H7WB 101(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A O7W 0.79(2) 2.51(2) 3.189(2) 144(2) 1_655
N5 H5B O4 0.82(2) 2.21(2) 3.009(2) 164(2) 1_655
N6 H6A O1 0.83(2) 2.21(2) 2.9821(17) 155.7(18) 2_566
N6 H6B S1 0.82(2) 2.64(2) 3.4103(14) 157.0(18) 2_666
C7 H7B O5W 0.98 2.50 3.451(2) 163.7 .
C8 H8C S2 0.98 3.03 3.9381(17) 154.9 2_566
O5W H5WA S2 0.774(15) 3.042(17) 3.7713(14) 158(2) 2_565
O5W H5WB O4 0.792(15) 1.933(15) 2.7153(17) 169(2) 2_455
O6W H6WA O3 0.786(15) 2.027(16) 2.8048(17) 170(3) 2_465
O6W H6WB N4 0.775(15) 2.163(15) 2.9357(17) 174(3) 1_454
O7W H7WA N2 0.763(14) 2.100(15) 2.8399(16) 164(2) 1_455
O7W H7WB O2 0.781(14) 2.045(15) 2.8152(15) 169(2) 2_455

