# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_Na[Fe(DSBDC)]
_database_code_depnum_ccdc_archive 'CCDC 2291657'
loop_
_audit_author_name
_audit_author_address
'thomas tdevic'
;CNRS
France
;
_audit_update_record             
;
2023-08-29 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
#=============================================================================

# POWDER SPECIMEN AND CRYSTAL DATA

_chemical_formula_moiety         'C8 H2 Fe Na O4 S2'
_chemical_formula_sum            'C8 H2 Fe Na O4 S2'
_chemical_formula_weight         305.06
_exptl_crystal_colour            black

_cell_formula_units_Z            1
_diffrn_ambient_temperature      293
_cell_measurement_temperature    293
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder


_chemical_name_mineral           Na[Fe(DSBDC)]
_cell_length_a                   3.55430(4)
_cell_length_b                   8.53450(12)
_cell_length_c                   10.26057(14)
_cell_angle_alpha                128.8186(7)
_cell_angle_beta                 95.8989(13)
_cell_angle_gamma                91.1792(15)
_cell_volume                     239.763(6)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '

_exptl_crystal_description       polycristaline


#=============================================================================

#  EXPERIMENTAL DATA

_diffrn_source                   Synchrotron
_diffrn_radiation_type           'X-ray synchrotron'

_diffrn_radiation_monochromator  'Si(111) double monochromator'
_diffrn_measurement_device_type  'Mythen Detector'


#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

#_pd_meas_number_of_points         15074
_pd_meas_2theta_range_min        0.0030
_pd_meas_2theta_range_max        60.2923
_pd_meas_2theta_range_inc        0.004

#=============================================================================	 

#  REFINEMENT DATA

_refine_special_details          
'Structure solved from powder data,solved and refined from PXRD'


# Use the next field to give any special details about the fitting of the
# powder pattern.


# The next three items are given as text.

_pd_proc_ls_profile_function     
'Thomson-Cox-Hastings pseudo-Voigt convoluted with Stephens model'
_pd_proc_ls_background_function  'Chebychev polynomial and one additional peak'



#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        0.0339
_pd_proc_ls_prof_wR_factor       0.0364

#  Items related to LS refinement

_refine_ls_R_I_factor            0.0400
_refine_ls_goodness_of_fit_all   6.12
_refine_ls_number_reflns         627
_refine_ls_number_structural_parameters 25
_refine_ls_number_profile_parameters 38


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        3.00
_pd_proc_2theta_range_max        46.00
_pd_proc_2theta_range_inc        0.004
_diffrn_radiation_wavelength     0.72890

_computing_structure_solution    TOPAS
_computing_structure_refinement  TOPAS
_computing_molecular_graphics    DIAMOND

#============================================================================	  
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe1 Fe 1 1 0.5 1 0.98(5)
Na1 Na 0 0.5 0 1 3.95(11)
S1 S 0.4396(5) 0.0418(3) 0.35200(19) 1 0.93(4)
C1 C 0.4523(16) 0.3025(8) 0.4399(8) 1 0.93(4)
C2 C 0.5414(17) 0.3460(8) 0.3381(6) 1 0.93(4)
C3 C 0.5877(16) 0.5437(9) 0.3962(6) 1 0.93(4)
C4 C 0.6776(13) 0.5471(8) 0.2604(7) 1 0.93(4)
H2 H 0.56598 0.24183 0.22484 1 0.93(4)
O1 O 0.8996(9) 0.7068(6) 0.3050(5) 1 0.93(4)
O2 O 0.5442(9) 0.4176(5) 0.1063(4) 1 0.93(4)
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance

Fe1 O1 1.983(3)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle

O1 C4 O2 116.7(7)
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       'solis state electrochemistry'
####################################################################### 
# 
# 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_Na(Fe(DSBDC))2p5H2O
_database_code_depnum_ccdc_archive 'CCDC 2291658'
loop_
_audit_author_name
_audit_author_address
'thomas tdevic'
;CNRS
France
;
_audit_update_record             
;
2023-08-29 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
#=============================================================================

# POWDER SPECIMEN AND CRYSTAL DATA

_chemical_formula_moiety         'C8 H6 Fe Na O6 S2, O0.5 H'
_chemical_formula_sum            'C8 H7 Fe Na  O6.5 S2'
_chemical_formula_weight         350.06
_exptl_crystal_colour            black

_cell_formula_units_Z            1
_diffrn_ambient_temperature      293
_cell_measurement_temperature    293
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder


_chemical_name_mineral           Na(Fe(DSBDC)).2.5H2O

_cell_length_a                   3.54868(11)
_cell_length_b                   8.54450(19)
_cell_length_c                   10.04849(18)
_cell_angle_alpha                109.2492(16)
_cell_angle_beta                 100.6126(19)
_cell_angle_gamma                90.723(2)
_cell_volume                     281.849(13)
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z '

_exptl_crystal_description       polycristaline


#=============================================================================

#  EXPERIMENTAL DATA

_diffrn_source                   Synchrotron
_diffrn_radiation_type           'X-ray synchrotron'

_diffrn_radiation_monochromator  'Si(111) double monochromator'
_diffrn_measurement_device_type  'Mythen Detector'


#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

#_pd_meas_number_of_points         15074
_pd_meas_2theta_range_min        0.0030
_pd_meas_2theta_range_max        60.2923
_pd_meas_2theta_range_inc        0.004

#=============================================================================


#  REFINEMENT DATA

_refine_special_details          
'Structure solved from powder data,solved and refined from PXRD'


# Use the next field to give any special details about the fitting of the
# powder pattern.


# The next three items are given as text.

_pd_proc_ls_profile_function     
'Thomson-Cox-Hastings pseudo-Voigt convoluted with Stephens model and spherical hamonics circles function'
_pd_proc_ls_background_function  'Chebychev polynomial and one additional peak'



#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        0.0428
_pd_proc_ls_prof_wR_factor       0.0509

#  Items related to LS refinement

_refine_ls_R_I_factor            0.0209
_refine_ls_goodness_of_fit_all   8.75
_refine_ls_number_reflns         739
_refine_ls_number_structural_parameters 28
_refine_ls_number_profile_parameters 56


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        3.00
_pd_proc_2theta_range_max        46.00
_pd_proc_2theta_range_inc        0.004
_diffrn_radiation_wavelength     0.72890

_computing_structure_solution    TOPAS
_computing_structure_refinement  TOPAS
_computing_molecular_graphics    DIAMOND

#============================================================================	  
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Fe1 Fe 1 1 0.5 1 1.66(5)
Na1 Na 0 0.5 0 1 3.99(10)
S1 S 0.4167(6) 0.1044(2) 0.3760(2) 1 0.88(4)
C1 C 0.4438(19) 0.3191(7) 0.4493(7) 1 0.88(4)
C2 C 0.538(2) 0.4117(7) 0.3628(7) 1 0.88(4)
C3 C 0.5853(19) 0.5832(7) 0.4115(7) 1 0.88(4)
C4 C 0.693(2) 0.6615(8) 0.3033(7) 1 0.88(4)
H2 H 0.56649 0.34674 0.26826 1 0.88(4)
O1 O 0.8885(12) 0.7906(5) 0.3414(5) 1 0.88(4)
O2 O 0.5957(12) 0.5663(5) 0.1702(4) 1 0.88(4)
Ow1 O -0.0067(15) 0.7980(5) 0.0290(5) 1 3.99(10)
Ow2 O 0.5 0 0 0.5 3.99(10)
#=============================================================================#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance

Fe1 O1 1.941(3)

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle

O1 C4 O2 123.2(7)
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_ps4_2_08res_23run
_database_code_depnum_ccdc_archive 'CCDC 2291659'
loop_
_audit_author_name
_audit_author_address
'thomas tdevic'
;CNRS
France
;
_audit_update_record             
;
2023-08-29 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H2 Fe O4 S2, 0.5(C4 H16 N2)'
_chemical_formula_sum            'C10 H10 Fe N O4 S2'
_chemical_formula_weight         328.16
_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                   3.5583(4)
_cell_length_b                   8.5981(13)
_cell_length_c                   10.4052(15)
_cell_angle_alpha                109.905(14)
_cell_angle_beta                 92.470(10)
_cell_angle_gamma                91.715(10)
_cell_volume                     298.71(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1492
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.3690
_cell_measurement_theta_min      3.7740
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (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_colour_primary    black
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             167
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1777
_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8852
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.331
_diffrn_reflns_theta_min         3.784
_diffrn_ambient_temperature      297.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_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    -65.00  23.00   0.50  150.00    --    9.67 -49.00 -20.00  176
  2  ω    -84.00   4.00   0.50  150.00    --   -9.90 -49.00 -20.00  176
  3  ω    -23.00  65.00   0.50  150.00    --   -9.90  49.00 126.00  176
  4  ω     -4.00  43.00   0.50  150.00    --    9.67 -99.00  30.00   94
  5  ω     -4.00  84.00   0.50  150.00    --    9.67  49.00 126.00  176
  6  ω     -6.00  41.00   0.50  150.00    --    9.67 -95.00 142.38   94
  7  ω    -21.00  33.00   0.50  150.00    --    9.67 -77.00 -60.00  108
  8  ω     -5.00  60.00   0.50  150.00    --    9.67  57.00 -90.00  130
  9  ω    -70.00 -19.00   0.50  150.00    --    9.67 -19.00 -90.00  102
 10  ω    -60.00   5.00   0.50  150.00    --   -9.90 -57.00 -60.00  130
 11  ω    -65.00 -21.00   0.50  150.00    --   -9.90 137.00-176.98   88
 12  ω    -33.00  21.00   0.50  150.00    --   -9.90  77.00-180.00  108
 13  ω     19.00  71.00   0.50  150.00    --   -9.90  19.00 120.00  104
 14  ω     19.00  71.00   0.50  150.00    --   -9.90  19.00-120.00  104
 15  ω     19.00  71.00   0.50  150.00    --   -9.90  19.00 -30.00  104
 16  ω    -60.00   5.00   0.50  150.00    --   -9.90 -57.00-180.00  130
 17  ω    -65.00 -21.00   0.50  150.00    --   -9.90 137.00 -10.26   88
 18  ω     19.00  71.00   0.50  150.00    --   -9.90  19.00  60.00  104
 19  ω     -5.00  60.00   0.50  150.00    --    9.67  57.00-120.00  130
 20  ω     -5.00  60.00   0.50  150.00    --    9.67  57.00 -30.00  130
 21  ω     -4.00  43.00   0.50  150.00    --    9.67 -99.00-180.00   94
 22  ω     -4.00  43.00   0.50  150.00    --    9.67 -99.00-120.00   94
 23  ω     -4.00  43.00   0.50  150.00    --    9.67 -99.00 -30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                921
_reflns_number_total             1227
_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 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1227
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.1231
_refine_ls_restrained_S_all      1.215
_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)+(0.0522P)²+5.1912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.2644
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-N5
 1.45 with sigma of 0.02
 C3-N5
 1.4 with sigma of 0.02
 C4-C3
 2.47 with sigma of 0.02
3. Others
 Fixed Sof: C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5)
 H4C(0.5) N5(0.5) H5A(0.5) H5B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 N5(H5A,H5B)
4.b Aromatic/amide H refined with riding coordinates:
 C005(H005)
4.c Idealised Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe01 Fe 1.000000 1.000000 0.500000 0.0295(8) Uani 1 2 d S . P . .
S002 S 0.4687(8) 0.1068(3) 0.3836(3) 0.0280(8) Uani 1 1 d . . . . .
O003 O 0.936(2) 0.7962(9) 0.3440(8) 0.0270(18) Uani 1 1 d . . . . .
C004 C 0.474(3) 0.3263(13) 0.4587(12) 0.023(2) Uani 1 1 d . . . . .
C005 C 0.605(3) 0.4089(13) 0.3742(12) 0.029(3) Uani 1 1 d . . . . .
H005 H 0.679161 0.346745 0.287836 0.034 Uiso 1 1 calc R U . . .
C006 C 0.630(3) 0.5825(14) 0.4141(12) 0.026(2) Uani 1 1 d . . . . .
O007 O 0.751(3) 0.5591(12) 0.1861(9) 0.053(3) Uani 1 1 d . . . . .
C008 C 0.778(3) 0.6507(14) 0.3082(12) 0.029(3) Uani 1 1 d . . . . .
C3 C -0.039(13) 0.191(7) -0.018(6) 0.13(2) Uiso 0.5 1 d D . P . .
H3A H -0.039697 0.098627 -0.101249 0.200 Uiso 0.5 1 calc R U P . .
H3B H -0.252170 0.256312 -0.020332 0.200 Uiso 0.5 1 calc R U P . .
H3C H -0.052758 0.152371 0.058308 0.200 Uiso 0.5 1 calc R U P . .
C4 C 0.651(13) 0.224(6) -0.032(5) 0.110(16) Uiso 0.5 1 d D . P . .
H4A H 0.721775 0.165967 0.028639 0.164 Uiso 0.5 1 calc R U P . .
H4B H 0.830796 0.314615 -0.019485 0.164 Uiso 0.5 1 calc R U P . .
H4C H 0.647525 0.150087 -0.125021 0.164 Uiso 0.5 1 calc R U P . .
N5 N 0.286(13) 0.287(4) -0.002(5) 0.141(17) Uiso 0.5 1 d D . P . .
H5A H 0.303296 0.354236 0.084382 0.169 Uiso 0.5 1 calc R U P . .
H5B H 0.246502 0.351112 -0.052861 0.169 Uiso 0.5 1 calc R U P . .


_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
Fe01 S002 2.435(3) 2_666 ?
Fe01 S002 2.559(3) 2_766 ?
Fe01 S002 2.435(3) 1_665 ?
Fe01 S002 2.559(3) 1_565 ?
Fe01 O003 1.940(8) 2_776 ?
Fe01 O003 1.940(8) . ?
S002 C004 1.780(11) . ?
O003 C008 1.282(13) . ?
C004 C005 1.392(16) . ?
C004 C006 1.362(16) 2_666 ?
C005 H005 0.9300 . ?
C005 C006 1.405(15) . ?
C006 C008 1.518(16) . ?
O007 C008 1.244(14) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 N5 1.369(19) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 N5 1.429(19) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?

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
S002 Fe01 S002 180.0 2_666 1_665 ?
S002 Fe01 S002 90.84(9) 1_665 1_565 ?
S002 Fe01 S002 89.16(9) 2_666 1_565 ?
S002 Fe01 S002 90.84(9) 2_666 2_766 ?
S002 Fe01 S002 180.0 1_565 2_766 ?
S002 Fe01 S002 89.16(9) 1_665 2_766 ?
O003 Fe01 S002 89.5(2) 2_776 1_665 ?
O003 Fe01 S002 89.5(2) . 2_666 ?
O003 Fe01 S002 86.1(2) 2_776 2_766 ?
O003 Fe01 S002 90.5(2) . 1_665 ?
O003 Fe01 S002 90.5(2) 2_776 2_666 ?
O003 Fe01 S002 93.9(2) 2_776 1_565 ?
O003 Fe01 S002 86.1(2) . 1_565 ?
O003 Fe01 S002 93.9(2) . 2_766 ?
O003 Fe01 O003 180.0(4) 2_776 . ?
Fe01 S002 Fe01 90.84(9) 1_445 1_545 ?
C004 S002 Fe01 108.7(3) . 1_545 ?
C004 S002 Fe01 106.1(4) . 1_445 ?
C008 O003 Fe01 140.9(8) . . ?
C005 C004 S002 113.7(9) . . ?
C006 C004 S002 127.7(9) 2_666 . ?
C006 C004 C005 118.6(10) 2_666 . ?
C004 C005 H005 118.7 . . ?
C004 C005 C006 122.7(11) . . ?
C006 C005 H005 118.7 . . ?
C004 C006 C005 118.7(11) 2_666 . ?
C004 C006 C008 126.0(10) 2_666 . ?
C005 C006 C008 115.3(10) . . ?
O003 C008 C006 121.0(10) . . ?
O007 C008 O003 121.0(11) . . ?
O007 C008 C006 117.9(10) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N5 C3 H3A 109.5 . . ?
N5 C3 H3B 109.5 . . ?
N5 C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N5 C4 H4A 109.5 . . ?
N5 C4 H4B 109.5 . . ?
N5 C4 H4C 109.5 . . ?
C3 N5 C4 125(2) . . ?
C3 N5 H5A 106.1 . . ?
C3 N5 H5B 106.1 . . ?
C4 N5 H5A 106.1 . . ?
C4 N5 H5B 106.1 . . ?
H5A N5 H5B 106.3 . . ?

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
Fe01 S002 C004 C005 -156.1(7) 1_445 . . . ?
Fe01 S002 C004 C005 107.4(7) 1_545 . . . ?
Fe01 S002 C004 C006 24.7(10) 1_445 . . 2_666 ?
Fe01 S002 C004 C006 -71.9(10) 1_545 . . 2_666 ?
Fe01 O003 C008 C006 -14.1(17) . . . . ?
Fe01 O003 C008 O007 168.1(9) . . . . ?
S002 C004 C005 C006 179.8(8) . . . . ?
C004 C005 C006 C004 0.9(17) . . . 2_666 ?
C004 C005 C006 C008 -179.7(9) . . . . ?
C004 C006 C008 O003 23.9(16) 2_666 . . . ?
C004 C006 C008 O007 -158.2(11) 2_666 . . . ?
C005 C006 C008 O003 -155.5(10) . . . . ?
C005 C006 C008 O007 22.4(15) . . . . ?
C006 C004 C005 C006 -0.9(17) 2_666 . . . ?

_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
;
