# 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_RRE-CH3
_audit_block_doi                 10.5517/ccdc.csd.cc2l7xzr
_database_code_depnum_ccdc_archive 'CCDC 2390905'
loop_
_audit_author_name
_audit_author_address
'Wenjun Gong'
;Shanxi University
China
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;
_audit_creation_date             2021-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C2 H6 Fe2 N4 O4 S2)'
_chemical_formula_sum            'C H3 Fe N2 O2 S'
_chemical_formula_weight         162.96
_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'
Fe Fe 0.3463 0.8444 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0639(4)
_cell_length_b                   8.7633(8)
_cell_length_c                   9.5289(8)
_cell_angle_alpha                89.048(7)
_cell_angle_beta                 68.641(7)
_cell_angle_gamma                89.088(6)
_cell_volume                     549.25(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2319
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9370
_cell_measurement_theta_min      4.5900
_shelx_estimated_absorpt_T_max   0.661
_shelx_estimated_absorpt_T_min   0.465
_exptl_absorpt_coefficient_mu    3.015
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       stick
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3733
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.046
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_min         3.850
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0534
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  75.00   1.00    8.14    --   15.98-135.00  94.00   41
  2  ω    -53.00  69.00   1.00    8.14    --   15.98   0.00-180.00  122
  3  ω    -50.00  19.00   1.00    8.14    --   15.98 -57.00 150.00   69
  4  ω     37.00  63.00   1.00    8.14    --   15.98-178.00  60.00   26
  5  ω     -9.00  28.00   1.00    8.14    --   15.98  77.00-180.00   37
  6  ω    -41.00   1.00   1.00    8.14    --  -17.39 -77.00 -90.00   42
  7  ω    -90.00 -65.00   1.00    8.14    --  -17.39-178.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0220384000
_diffrn_orient_matrix_UB_12      -0.0638876000
_diffrn_orient_matrix_UB_13      0.0498128000
_diffrn_orient_matrix_UB_21      0.0321708000
_diffrn_orient_matrix_UB_22      -0.0497120000
_diffrn_orient_matrix_UB_23      -0.0625118000
_diffrn_orient_matrix_UB_31      0.1005240000
_diffrn_orient_matrix_UB_32      0.0009825000
_diffrn_orient_matrix_UB_33      -0.0002842000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1710
_reflns_number_total             1959
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.066
_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)+(0.0677P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1185
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_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
Fe1 Fe 0.86015(7) 0.61231(7) 0.05113(6) 0.0334(2) Uani 1 1 d . . . . .
N1 N 0.6521(5) 0.5880(4) 0.2049(4) 0.0428(8) Uani 1 1 d . . . . .
N2 N 0.8873(5) 0.7785(4) -0.0412(4) 0.0477(9) Uani 1 1 d . . . . .
S1 S 0.86412(15) 0.42896(13) -0.11266(11) 0.0397(3) Uani 1 1 d . . . . .
O1 O 0.4970(5) 0.5911(5) 0.3050(4) 0.0700(11) Uani 1 1 d . . . . .
O2 O 0.8805(7) 0.8979(5) -0.0926(4) 0.0873(13) Uani 1 1 d . . . . .
C1 C 0.6778(7) 0.2861(6) -0.0103(5) 0.0559(12) Uani 1 1 d . . . . .
H1A H 0.708682 0.191565 -0.063842 0.084 Uiso 1 1 calc R U . . .
H1B H 0.544328 0.320608 -0.001536 0.084 Uiso 1 1 calc R U . . .
H1C H 0.682218 0.270901 0.088510 0.084 Uiso 1 1 calc R U . . .
Fe2 Fe 0.81929(8) 1.07013(7) 0.53256(6) 0.0378(2) Uani 1 1 d . . . . .
N3 N 0.6197(5) 1.0288(5) 0.6870(4) 0.0519(10) Uani 1 1 d . . . . .
N4 N 0.7909(5) 1.2053(5) 0.4179(4) 0.0486(9) Uani 1 1 d . . . . .
S2 S 0.92346(16) 0.85561(13) 0.39934(11) 0.0446(3) Uani 1 1 d . . . . .
O3 O 0.4652(6) 1.0158(5) 0.7848(4) 0.0910(14) Uani 1 1 d . . . . .
O4 O 0.7489(6) 1.3050(5) 0.3539(4) 0.0834(13) Uani 1 1 d . . . . .
C2 C 0.8013(8) 0.6940(6) 0.5213(6) 0.0674(14) Uani 1 1 d . . . . .
H2A H 0.800411 0.710134 0.620900 0.101 Uiso 1 1 calc R U . . .
H2B H 0.875251 0.601845 0.481558 0.101 Uiso 1 1 calc R U . . .
H2C H 0.664090 0.685414 0.525244 0.101 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
Fe1 Fe1 2.6955(10) 2_765 ?
Fe1 N1 1.669(3) . ?
Fe1 N2 1.666(4) . ?
Fe1 S1 2.2518(10) 2_765 ?
Fe1 S1 2.2513(12) . ?
N1 O1 1.162(4) . ?
N2 O2 1.155(5) . ?
S1 C1 1.825(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
Fe2 Fe2 2.6806(11) 2_776 ?
Fe2 N3 1.665(3) . ?
Fe2 N4 1.657(4) . ?
Fe2 S2 2.2489(12) 2_776 ?
Fe2 S2 2.2454(12) . ?
N3 O3 1.154(4) . ?
N4 O4 1.153(5) . ?
S2 C2 1.831(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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 Fe1 Fe1 121.37(13) . 2_765 ?
N1 Fe1 S1 108.78(12) . 2_765 ?
N1 Fe1 S1 107.54(13) . . ?
N2 Fe1 Fe1 120.62(11) . 2_765 ?
N2 Fe1 N1 117.98(16) . . ?
N2 Fe1 S1 107.03(13) . . ?
N2 Fe1 S1 108.47(13) . 2_765 ?
S1 Fe1 Fe1 53.24(3) . 2_765 ?
S1 Fe1 Fe1 53.22(3) 2_765 2_765 ?
S1 Fe1 S1 106.46(4) . 2_765 ?
O1 N1 Fe1 169.7(4) . . ?
O2 N2 Fe1 171.0(3) . . ?
Fe1 S1 Fe1 73.54(4) . 2_765 ?
C1 S1 Fe1 106.65(16) . 2_765 ?
C1 S1 Fe1 107.71(16) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 Fe2 Fe2 122.44(14) . 2_776 ?
N3 Fe2 S2 108.39(14) . . ?
N3 Fe2 S2 108.92(14) . 2_776 ?
N4 Fe2 Fe2 119.66(12) . 2_776 ?
N4 Fe2 N3 117.90(18) . . ?
N4 Fe2 S2 108.13(13) . . ?
N4 Fe2 S2 106.21(14) . 2_776 ?
S2 Fe2 Fe2 53.44(3) . 2_776 ?
S2 Fe2 Fe2 53.33(3) 2_776 2_776 ?
S2 Fe2 S2 106.77(4) . 2_776 ?
O3 N3 Fe2 169.3(4) . . ?
O4 N4 Fe2 171.0(3) . . ?
Fe2 S2 Fe2 73.23(4) . 2_776 ?
C2 S2 Fe2 107.29(19) . 2_776 ?
C2 S2 Fe2 107.92(17) . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

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
Fe1 Fe1 N1 O1 -167(2) 2_765 . . . ?
N2 Fe1 N1 O1 11(2) . . . . ?
S1 Fe1 N1 O1 -110(2) . . . . ?
S1 Fe1 N1 O1 135(2) 2_765 . . . ?
Fe2 Fe2 N3 O3 -175(2) 2_776 . . . ?
N4 Fe2 N3 O3 6(2) . . . . ?
S2 Fe2 N3 O3 127(2) 2_776 . . . ?
S2 Fe2 N3 O3 -117(2) . . . . ?

_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 1.358
_oxdiff_exptl_absorpt_empirical_full_min 0.746
####################################################################### 
# 
# 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_RRE-JZ
_database_code_depnum_ccdc_archive 'CCDC 2390735'
loop_
_audit_author_name
_audit_author_address
'Wenjun Gong'
;Shanxi University
China
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H22 Fe2 N4 O8 S2'
_chemical_formula_sum            'C20 H22 Fe2 N4 O8 S2'
_chemical_formula_weight         622.23

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'
Fe Fe 0.3463 0.8444 '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                   35.2604(13)
_cell_length_b                   5.0790(2)
_cell_length_c                   16.1563(6)
_cell_angle_alpha                90
_cell_angle_beta                 115.6664(11)
_cell_angle_gamma                90
_cell_volume                     2607.90(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    6732
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      28.26

_exptl_crystal_description       rodlike
_exptl_crystal_colour            redbrown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.323
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6541
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11671
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.063
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             2953
_reflns_number_gt                2529
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0230P)²+4.2912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2953
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Fe1 Fe 0.23787(2) 0.26122(6) 0.06783(2) 0.03563(10) Uani 1 1 d . . . . .
S1 S 0.29008(2) 0.49429(10) 0.05842(3) 0.03739(12) Uani 1 1 d . . . . .
O1 O 0.17602(6) 0.6148(4) 0.06665(15) 0.0727(6) Uani 1 1 d . . . . .
O2 O 0.27043(8) -0.0705(4) 0.22265(12) 0.0805(6) Uani 1 1 d . . . . .
O3 O 0.47564(8) 0.7040(5) 0.54858(15) 0.0940(8) Uani 1 1 d . . . . .
O4 O 0.43518(11) 0.8470(9) 0.6082(2) 0.1479(14) Uani 1 1 d . . . . .
N1 N 0.20114(6) 0.4762(4) 0.06169(12) 0.0439(4) Uani 1 1 d . . . . .
N2 N 0.25876(6) 0.0562(4) 0.15670(12) 0.0468(4) Uani 1 1 d . . . . .
C1 C 0.34111(7) 0.3463(5) 0.13486(15) 0.0481(5) Uani 1 1 d . . . . .
H1A H 0.3367 0.1705 0.1525 0.058 Uiso 1 1 calc R U . . .
H1B H 0.3588 0.3326 0.1028 0.058 Uiso 1 1 calc R U . . .
C2 C 0.36232(6) 0.5137(5) 0.21858(14) 0.0435(5) Uani 1 1 d . . . . .
C3 C 0.39084(8) 0.7067(5) 0.22291(18) 0.0554(6) Uani 1 1 d . . . . .
H3 H 0.3970 0.7324 0.1731 0.066 Uiso 1 1 calc R U . . .
C4 C 0.41033(8) 0.8623(6) 0.30052(19) 0.0605(7) Uani 1 1 d . . . . .
H4 H 0.4293 0.9914 0.3017 0.073 Uiso 1 1 calc R U . . .
C5 C 0.40218(7) 0.8291(5) 0.37569(18) 0.0528(6) Uani 1 1 d . . . . .
C6 C 0.37317(8) 0.6385(5) 0.37113(16) 0.0547(6) Uani 1 1 d . . . . .
H6 H 0.3667 0.6153 0.4207 0.066 Uiso 1 1 calc R U . . .
C7 C 0.35379(8) 0.4830(5) 0.29427(16) 0.0508(5) Uani 1 1 d . . . . .
H7 H 0.3347 0.3553 0.2930 0.061 Uiso 1 1 calc R U . . .
C8 C 0.42351(9) 0.9987(6) 0.46066(19) 0.0698(8) Uani 1 1 d . . . . .
H8A H 0.4442 1.1100 0.4532 0.084 Uiso 1 1 calc R U . . .
H8B H 0.4026 1.1126 0.4662 0.084 Uiso 1 1 calc R U . . .
C9 C 0.44481(9) 0.8434(7) 0.54704(19) 0.0652(7) Uani 1 1 d . . . . .
C10 C 0.49784(13) 0.5380(9) 0.6278(2) 0.1093(14) Uani 1 1 d . . . . .
H10A H 0.5127 0.6461 0.6809 0.164 Uiso 1 1 calc R U . . .
H10B H 0.5175 0.4290 0.6172 0.164 Uiso 1 1 calc R U . . .
H10C H 0.4780 0.4287 0.6380 0.164 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
Fe1 N2 1.6649(18) . ?
Fe1 N1 1.6640(19) . ?
Fe1 S1 2.2485(6) . ?
Fe1 S1 2.2526(6) 7 ?
Fe1 Fe1 2.6779(5) 7 ?
S1 C1 1.845(2) . ?
S1 Fe1 2.2526(6) 7 ?
O1 N1 1.161(2) . ?
O2 N2 1.157(2) . ?
O3 C9 1.289(4) . ?
O3 C10 1.447(4) . ?
O4 C9 1.176(4) . ?
C1 C2 1.495(3) . ?
C2 C3 1.384(3) . ?
C2 C7 1.389(3) . ?
C3 C4 1.386(4) . ?
C4 C5 1.374(4) . ?
C5 C6 1.387(4) . ?
C5 C8 1.516(4) . ?
C6 C7 1.377(3) . ?
C8 C9 1.492(4) . ?

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
N2 Fe1 N1 120.26(9) . . ?
N2 Fe1 S1 108.56(7) . . ?
N1 Fe1 S1 106.82(7) . . ?
N2 Fe1 S1 106.10(7) . 7 ?
N1 Fe1 S1 107.46(7) . 7 ?
S1 Fe1 S1 106.984(19) . 7 ?
N2 Fe1 Fe1 120.03(7) . 7 ?
N1 Fe1 Fe1 119.70(6) . 7 ?
S1 Fe1 Fe1 53.562(16) . 7 ?
S1 Fe1 Fe1 53.422(16) 7 7 ?
C1 S1 Fe1 109.27(9) . . ?
C1 S1 Fe1 106.79(8) . 7 ?
Fe1 S1 Fe1 73.018(19) . 7 ?
C9 O3 C10 117.7(3) . . ?
O1 N1 Fe1 172.40(18) . . ?
O2 N2 Fe1 171.9(2) . . ?
C2 C1 S1 109.54(15) . . ?
C3 C2 C7 117.7(2) . . ?
C3 C2 C1 121.1(2) . . ?
C7 C2 C1 121.2(2) . . ?
C2 C3 C4 120.9(2) . . ?
C5 C4 C3 121.2(2) . . ?
C4 C5 C6 118.1(2) . . ?
C4 C5 C8 121.3(3) . . ?
C6 C5 C8 120.7(3) . . ?
C7 C6 C5 121.0(2) . . ?
C6 C7 C2 121.2(2) . . ?
C9 C8 C5 113.4(2) . . ?
O4 C9 O3 122.7(3) . . ?
O4 C9 C8 124.5(3) . . ?
O3 C9 C8 112.8(3) . . ?

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 2390895'
loop_
_audit_author_name
_audit_author_address
'Wenjun Gong'
;Shanxi University
China
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H14 Fe2 N4 O4 S2'
_chemical_formula_sum            'C14 H14 Fe2 N4 O4 S2'
_chemical_formula_weight         478.11

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.142(4)
_cell_length_b                   16.668(11)
_cell_length_c                   7.986(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.36(2)
_cell_angle_gamma                90
_cell_volume                     949.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2898
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      27.57

_exptl_crystal_description       Needle
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.775
_shelx_estimated_absorpt_T_min   0.576
_shelx_estimated_absorpt_T_max   0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microsource'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10271
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.832
_diffrn_reflns_theta_max         28.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2373
_reflns_number_gt                1505
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0309P)²+0.5904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2373
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
Fe1 Fe 0.08940(6) 0.43359(3) 0.44645(6) 0.03950(17) Uani 1 1 d . . . . .
S1 S -0.00136(12) 0.45741(5) 0.70780(10) 0.0415(2) Uani 1 1 d . . . . .
O1 O 0.4798(3) 0.41080(16) 0.4323(3) 0.0664(8) Uani 1 1 d . . . . .
O2 O -0.0860(5) 0.29571(19) 0.3085(4) 0.0897(10) Uani 1 1 d . . . . .
N1 N 0.3220(4) 0.42656(16) 0.4463(3) 0.0447(7) Uani 1 1 d . . . . .
N2 N -0.0326(4) 0.35518(19) 0.3700(4) 0.0525(8) Uani 1 1 d . . . . .
C1 C 0.2066(4) 0.4866(2) 0.8407(4) 0.0446(8) Uani 1 1 d . . . . .
H1A H 0.2873 0.5199 0.7763 0.054 Uiso 1 1 calc R U . . .
H1B H 0.1675 0.5180 0.9348 0.054 Uiso 1 1 calc R U . . .
C2 C 0.3150(5) 0.41414(19) 0.9056(4) 0.0395(8) Uani 1 1 d . . . . .
C3 C 0.4994(5) 0.4039(2) 0.8688(4) 0.0476(9) Uani 1 1 d . . . . .
H3 H 0.5556 0.4411 0.8009 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6020(5) 0.3394(2) 0.9313(5) 0.0584(10) Uani 1 1 d . . . . .
H4 H 0.7265 0.3331 0.9055 0.070 Uiso 1 1 calc R U . . .
C5 C 0.5206(6) 0.2848(2) 1.0307(5) 0.0624(11) Uani 1 1 d . . . . .
H5 H 0.5900 0.2413 1.0729 0.075 Uiso 1 1 calc R U . . .
C6 C 0.3370(6) 0.2933(2) 1.0691(5) 0.0649(11) Uani 1 1 d . . . . .
H6 H 0.2824 0.2559 1.1378 0.078 Uiso 1 1 calc R U . . .
C7 C 0.2331(5) 0.3577(2) 1.0054(4) 0.0535(9) Uani 1 1 d . . . . .
H7 H 0.1080 0.3631 1.0297 0.064 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
Fe1 N1 1.665(3) . ?
Fe1 N2 1.666(3) . ?
Fe1 S1 2.2567(16) . ?
Fe1 S1 2.2634(14) 3_566 ?
Fe1 Fe1 2.7187(16) 3_566 ?
S1 C1 1.839(3) . ?
S1 Fe1 2.2633(14) 3_566 ?
O1 N1 1.169(3) . ?
O2 N2 1.161(4) . ?
C1 C2 1.509(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.377(5) . ?
C2 C7 1.385(5) . ?
C3 C4 1.378(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.360(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?

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 Fe1 N2 116.40(15) . . ?
N1 Fe1 S1 110.71(10) . . ?
N2 Fe1 S1 107.73(11) . . ?
N1 Fe1 S1 107.54(10) . 3_566 ?
N2 Fe1 S1 107.91(11) . 3_566 ?
S1 Fe1 S1 106.05(4) . 3_566 ?
N1 Fe1 Fe1 122.99(10) . 3_566 ?
N2 Fe1 Fe1 120.58(12) . 3_566 ?
S1 Fe1 Fe1 53.13(3) . 3_566 ?
S1 Fe1 Fe1 52.91(5) 3_566 3_566 ?
C1 S1 Fe1 108.31(12) . . ?
C1 S1 Fe1 106.93(12) . 3_566 ?
Fe1 S1 Fe1 73.95(4) . 3_566 ?
O1 N1 Fe1 169.5(3) . . ?
O2 N2 Fe1 167.6(3) . . ?
C2 C1 S1 111.6(2) . . ?
C2 C1 H1A 109.3 . . ?
S1 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
S1 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C7 118.7(3) . . ?
C3 C2 C1 120.3(3) . . ?
C7 C2 C1 121.0(3) . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 119.7(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C2 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_RRE-BOH
_database_code_depnum_ccdc_archive 'CCDC 2390745'
loop_
_audit_author_name
_audit_author_address
'Wenjun Gong'
;Shanxi University
China
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H20 B2 Fe2 N4 O8 S2'
_chemical_formula_sum            'C16 H20 B2 Fe2 N4 O8 S2'
_chemical_formula_weight         593.80

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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.0645(2)
_cell_length_b                   23.6415(8)
_cell_length_c                   10.1545(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.0247(10)
_cell_angle_gamma                90
_cell_volume                     1211.15(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8393
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      28.45

_exptl_crystal_description       block
_exptl_crystal_colour            Redbrown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.419
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12515
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.650
_diffrn_reflns_theta_max         28.478
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             3014
_reflns_number_gt                2761
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0279P)²+0.6661P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3014
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_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
Fe1 Fe 0.02929(5) 0.52734(2) 0.11656(2) 0.03229(8) Uani 1 1 d . . . . .
S1 S 0.26333(8) 0.45176(2) 0.05739(4) 0.03291(10) Uani 1 1 d . . . . .
O1 O 0.3738(4) 0.61978(7) 0.1682(2) 0.0751(5) Uani 1 1 d . . . . .
O2 O -0.2463(5) 0.50319(10) 0.3390(2) 0.0874(7) Uani 1 1 d . . . . .
O3 O 0.9463(3) 0.24206(6) 0.24641(13) 0.0460(3) Uani 1 1 d . . . . .
O4 O 0.9694(4) 0.23393(7) 0.47470(14) 0.0574(4) Uani 1 1 d . . . . .
H4 H 0.9182 0.2497 0.5398 0.086 Uiso 1 1 calc R U . . .
N1 N 0.2400(3) 0.58135(7) 0.13694(17) 0.0430(4) Uani 1 1 d . . . . .
N2 N -0.1462(4) 0.50967(8) 0.24217(17) 0.0473(4) Uani 1 1 d . . . . .
C1 C 0.1410(4) 0.38715(8) 0.1337(2) 0.0433(4) Uani 1 1 d . . . . .
H1A H -0.0374 0.3936 0.1583 0.052 Uiso 1 1 calc R U . . .
H1B H 0.1344 0.3564 0.0702 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3177(4) 0.37091(7) 0.25393(18) 0.0395(4) Uani 1 1 d . . . . .
C3 C 0.5051(4) 0.32807(7) 0.25071(18) 0.0385(4) Uani 1 1 d . . . . .
H3 H 0.5271 0.3104 0.1706 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6623(4) 0.31051(8) 0.36402(18) 0.0394(4) Uani 1 1 d . . . . .
C5 C 0.6269(5) 0.33914(10) 0.4806(2) 0.0556(5) Uani 1 1 d . . . . .
H5 H 0.7266 0.3283 0.5577 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4498(6) 0.38285(11) 0.4857(2) 0.0679(7) Uani 1 1 d . . . . .
H6 H 0.4358 0.4021 0.5647 0.082 Uiso 1 1 calc R U . . .
C7 C 0.2927(5) 0.39820(10) 0.3739(2) 0.0573(6) Uani 1 1 d . . . . .
H7 H 0.1689 0.4270 0.3784 0.069 Uiso 1 1 calc R U . . .
C8 C 1.1540(5) 0.20012(10) 0.2501(2) 0.0573(5) Uani 1 1 d . . . . .
H8A H 1.2844 0.2082 0.3220 0.086 Uiso 1 1 calc R U . . .
H8B H 1.2359 0.2009 0.1684 0.086 Uiso 1 1 calc R U . . .
H8C H 1.0798 0.1633 0.2624 0.086 Uiso 1 1 calc R U . . .
B1 B 0.8659(5) 0.26059(9) 0.3634(2) 0.0402(4) 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
Fe1 N1 1.6653(16) . ?
Fe1 N2 1.6703(17) . ?
Fe1 S1 2.2546(5) . ?
Fe1 S1 2.2588(5) 3_565 ?
Fe1 Fe1 2.6906(5) 3_565 ?
S1 C1 1.8444(18) . ?
S1 Fe1 2.2588(5) 3_565 ?
O1 N1 1.161(2) . ?
O2 N2 1.155(2) . ?
O3 B1 1.362(2) . ?
O3 C8 1.444(3) . ?
O4 B1 1.358(2) . ?
O4 H4 0.8200 . ?
C1 C2 1.499(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.390(3) . ?
C2 C7 1.394(3) . ?
C3 C4 1.403(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(3) . ?
C4 B1 1.568(3) . ?
C5 C6 1.372(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.377(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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 Fe1 N2 118.35(9) . . ?
N1 Fe1 S1 107.13(6) . . ?
N2 Fe1 S1 109.43(6) . . ?
N1 Fe1 S1 107.39(6) . 3_565 ?
N2 Fe1 S1 107.18(6) . 3_565 ?
S1 Fe1 S1 106.810(15) . 3_565 ?
N1 Fe1 Fe1 119.85(6) . 3_565 ?
N2 Fe1 Fe1 121.78(7) . 3_565 ?
S1 Fe1 Fe1 53.478(13) . 3_565 ?
S1 Fe1 Fe1 53.332(13) 3_565 3_565 ?
C1 S1 Fe1 109.91(7) . . ?
C1 S1 Fe1 106.75(6) . 3_565 ?
Fe1 S1 Fe1 73.188(15) . 3_565 ?
B1 O3 C8 118.10(16) . . ?
B1 O4 H4 109.5 . . ?
O1 N1 Fe1 170.52(18) . . ?
O2 N2 Fe1 170.3(2) . . ?
C2 C1 S1 110.84(13) . . ?
C2 C1 H1A 109.5 . . ?
S1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C3 C2 C7 118.18(17) . . ?
C3 C2 C1 121.83(18) . . ?
C7 C2 C1 119.97(17) . . ?
C2 C3 C4 122.38(17) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 116.64(17) . . ?
C5 C4 B1 120.28(17) . . ?
C3 C4 B1 123.07(17) . . ?
C6 C5 C4 122.2(2) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C2 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 B1 O4 116.98(18) . . ?
O3 B1 C4 119.51(16) . . ?
O4 B1 C4 123.51(18) . . ?

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.049



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
