# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 2386184'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2024-12-22 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         ?
_chemical_formula_sum            'C17 H20 F3 Fe2 N3 O5 S2'
_chemical_formula_weight         579.18

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'
F F 0.0171 0.0103 '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'

_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                   12.8829(8)
_cell_length_b                   15.1205(9)
_cell_length_c                   12.4632(7)
_cell_angle_alpha                90
_cell_angle_beta                 117.574(2)
_cell_angle_gamma                90
_cell_volume                     2152.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.235
_cell_measurement_theta_max      27.279

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.604
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4352
_exptl_absorpt_correction_T_max  0.5628
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1626 (selected reflections only, before parameter refinement)
 R(int) =  0.0572 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTONII area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27870
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.783
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4146
_reflns_number_gt                3750
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_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)+(0.0240P)²+9.3258P] 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         4146
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_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 0.15495(5) 0.26329(3) 0.22904(5) 0.01172(14) Uani 1 1 d . . . . .
Fe2 Fe 0.21337(4) 0.42151(3) 0.28222(5) 0.01058(13) Uani 1 1 d . . . . .
C1 C 0.2406(4) 0.2333(3) 0.1598(3) 0.0180(8) Uani 1 1 d . . . . .
C2 C 0.1050(3) 0.3730(2) 0.1342(3) 0.0131(7) Uani 1 1 d . . . . .
O1 O 0.2984(3) 0.2077(2) 0.1192(3) 0.0293(7) Uani 1 1 d . . . . .
O2 O 0.0325(2) 0.39215(18) 0.0362(2) 0.0190(6) Uani 1 1 d . . . . .
C3 C 0.2885(3) 0.3167(2) 0.3515(3) 0.0124(7) Uani 1 1 d . . . . .
N1 N 0.3886(3) 0.2892(2) 0.4364(3) 0.0159(7) Uani 1 1 d . . . . .
C4 C 0.4183(4) 0.1954(3) 0.4629(4) 0.0247(9) Uani 1 1 d . . . . .
H4A H 0.4125 0.1788 0.5359 0.037 Uiso 1 1 calc R U . . .
H4B H 0.4985 0.1854 0.4760 0.037 Uiso 1 1 calc R U . . .
H4C H 0.3639 0.1595 0.3945 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4807(4) 0.3495(3) 0.5163(4) 0.0233(9) Uani 1 1 d . . . . .
H5A H 0.4662 0.4087 0.4801 0.035 Uiso 1 1 calc R U . . .
H5B H 0.5568 0.3280 0.5276 0.035 Uiso 1 1 calc R U . . .
H5C H 0.4808 0.3523 0.5950 0.035 Uiso 1 1 calc R U . . .
S1 S 0.35683(8) 0.43232(7) 0.22509(9) 0.0177(2) Uani 1 1 d . . . . .
C11 C 0.3236(3) 0.5014(3) 0.1039(4) 0.0176(8) Uani 1 1 d . . . . .
N2 N 0.2183(3) 0.5337(2) 0.0362(3) 0.0191(7) Uani 1 1 d . . . . .
H2A H 0.2054 0.5680 -0.0258 0.023 Uiso 1 1 calc R U . . .
H2B H 0.1606 0.5211 0.0530 0.023 Uiso 1 1 calc R U . . .
N3 N 0.4092(3) 0.5210(2) 0.0775(3) 0.0237(8) Uani 1 1 d . . . . .
H3A H 0.3954 0.5553 0.0154 0.028 Uiso 1 1 calc R U . . .
H3B H 0.4799 0.4997 0.1222 0.028 Uiso 1 1 calc R U . . .
C101 C 0.1247(4) 0.1798(3) 0.3475(4) 0.0229(9) Uani 1 1 d . . . . .
H101 H 0.1809 0.1679 0.4343 0.027 Uiso 1 1 calc R U . . .
C102 C 0.1174(4) 0.1325(3) 0.2472(4) 0.0240(9) Uani 1 1 d . . . . .
H102 H 0.1661 0.0801 0.2504 0.029 Uiso 1 1 calc R U . . .
C103 C 0.0231(4) 0.1681(3) 0.1410(4) 0.0261(10) Uani 1 1 d . . . . .
H103 H -0.0055 0.1460 0.0564 0.031 Uiso 1 1 calc R U . . .
C104 C -0.0243(4) 0.2376(3) 0.1773(4) 0.0264(10) Uani 1 1 d . . . . .
H104 H -0.0919 0.2753 0.1226 0.032 Uiso 1 1 calc R U . . .
C105 C 0.0387(4) 0.2454(3) 0.3050(4) 0.0241(9) Uani 1 1 d . . . . .
H105 H 0.0230 0.2893 0.3558 0.029 Uiso 1 1 calc R U . . .
C201 C 0.1686(5) 0.4555(3) 0.4176(4) 0.0300(11) Uani 1 1 d . . . . .
H201 H 0.1650 0.4141 0.4784 0.036 Uiso 1 1 calc R U . . .
C202 C 0.0757(4) 0.4760(3) 0.3041(4) 0.0237(9) Uani 1 1 d . . . . .
H202 H -0.0057 0.4519 0.2698 0.028 Uiso 1 1 calc R U . . .
C203 C 0.1160(4) 0.5397(3) 0.2485(4) 0.0206(9) Uani 1 1 d . . . . .
H203 H 0.0689 0.5684 0.1679 0.025 Uiso 1 1 calc R U . . .
C204 C 0.2328(4) 0.5570(3) 0.3295(4) 0.0239(9) Uani 1 1 d . . . . .
H204 H 0.2846 0.5996 0.3152 0.029 Uiso 1 1 calc R U . . .
C205 C 0.2659(4) 0.5064(3) 0.4339(4) 0.0280(10) Uani 1 1 d . . . . .
H205 H 0.3442 0.5070 0.5073 0.034 Uiso 1 1 calc R U . . .
C301 C 0.7035(4) 0.3024(3) 0.3191(4) 0.0239(9) Uani 1 1 d . . . . .
F1 F 0.7096(3) 0.32168(18) 0.4242(2) 0.0353(7) Uani 1 1 d . . . . .
F2 F 0.5957(3) 0.2732(2) 0.2496(3) 0.0588(10) Uani 1 1 d . . . . .
F3 F 0.7777(3) 0.2371(2) 0.3374(3) 0.0562(10) Uani 1 1 d . . . . .
S2 S 0.73921(9) 0.39715(7) 0.25180(9) 0.0210(2) Uani 1 1 d . . . . .
O11 O 0.7291(4) 0.3632(3) 0.1402(3) 0.0461(10) Uani 1 1 d . . . . .
O12 O 0.6527(3) 0.4617(2) 0.2365(4) 0.0445(10) Uani 1 1 d . . . . .
O13 O 0.8552(3) 0.4180(2) 0.3407(3) 0.0399(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
Fe1 C1 1.747(4) . ?
Fe1 C3 1.873(4) . ?
Fe1 C2 1.965(4) . ?
Fe1 C102 2.073(4) . ?
Fe1 C103 2.106(4) . ?
Fe1 C101 2.112(4) . ?
Fe1 C104 2.126(4) . ?
Fe1 C105 2.127(4) . ?
Fe1 Fe2 2.5034(7) . ?
Fe2 C3 1.850(4) . ?
Fe2 C2 1.872(4) . ?
Fe2 C201 2.085(4) . ?
Fe2 C202 2.085(4) . ?
Fe2 C203 2.111(4) . ?
Fe2 C204 2.114(4) . ?
Fe2 C205 2.120(4) . ?
Fe2 S1 2.2732(11) . ?
C1 O1 1.143(5) . ?
C2 O2 1.180(4) . ?
C3 N1 1.301(5) . ?
N1 C5 1.462(5) . ?
N1 C4 1.466(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
S1 C11 1.720(4) . ?
C11 N2 1.316(5) . ?
C11 N3 1.321(5) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
C101 C105 1.397(6) . ?
C101 C102 1.404(6) . ?
C101 H101 1.0000 . ?
C102 C103 1.424(6) . ?
C102 H102 1.0000 . ?
C103 C104 1.391(7) . ?
C103 H103 1.0000 . ?
C104 C105 1.417(6) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C201 C202 1.401(7) . ?
C201 C205 1.404(7) . ?
C201 H201 1.0000 . ?
C202 C203 1.419(6) . ?
C202 H202 1.0000 . ?
C203 C204 1.395(6) . ?
C203 H203 1.0000 . ?
C204 C205 1.396(6) . ?
C204 H204 1.0000 . ?
C205 H205 1.0000 . ?
C301 F1 1.309(5) . ?
C301 F3 1.318(5) . ?
C301 F2 1.327(5) . ?
C301 S2 1.824(4) . ?
S2 O13 1.424(3) . ?
S2 O12 1.427(4) . ?
S2 O11 1.431(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
C1 Fe1 C3 87.85(17) . . ?
C1 Fe1 C2 91.59(16) . . ?
C3 Fe1 C2 92.74(15) . . ?
C1 Fe1 C102 92.27(18) . . ?
C3 Fe1 C102 119.65(17) . . ?
C2 Fe1 C102 147.50(17) . . ?
C1 Fe1 C103 96.17(18) . . ?
C3 Fe1 C103 159.05(17) . . ?
C2 Fe1 C103 107.65(17) . . ?
C102 Fe1 C103 39.85(18) . . ?
C1 Fe1 C101 123.62(18) . . ?
C3 Fe1 C101 94.87(16) . . ?
C2 Fe1 C101 144.17(16) . . ?
C102 Fe1 C101 39.20(17) . . ?
C103 Fe1 C101 65.80(17) . . ?
C1 Fe1 C104 130.46(18) . . ?
C3 Fe1 C104 141.67(17) . . ?
C2 Fe1 C104 87.98(16) . . ?
C102 Fe1 C104 65.36(17) . . ?
C103 Fe1 C104 38.38(18) . . ?
C101 Fe1 C104 64.96(17) . . ?
C1 Fe1 C105 157.39(17) . . ?
C3 Fe1 C105 105.21(16) . . ?
C2 Fe1 C105 105.84(16) . . ?
C102 Fe1 C105 65.29(17) . . ?
C103 Fe1 C105 65.19(17) . . ?
C101 Fe1 C105 38.48(17) . . ?
C104 Fe1 C105 38.92(17) . . ?
C1 Fe1 Fe2 101.39(13) . . ?
C3 Fe1 Fe2 47.35(11) . . ?
C2 Fe1 Fe2 47.68(11) . . ?
C102 Fe1 Fe2 159.95(13) . . ?
C103 Fe1 Fe2 149.55(14) . . ?
C101 Fe1 Fe2 121.10(12) . . ?
C104 Fe1 Fe2 113.96(13) . . ?
C105 Fe1 Fe2 101.00(12) . . ?
C3 Fe2 C2 96.59(16) . . ?
C3 Fe2 C201 96.55(17) . . ?
C2 Fe2 C201 122.32(19) . . ?
C3 Fe2 C202 124.77(17) . . ?
C2 Fe2 C202 89.55(17) . . ?
C201 Fe2 C202 39.27(18) . . ?
C3 Fe2 C203 162.32(16) . . ?
C2 Fe2 C203 91.83(16) . . ?
C201 Fe2 C203 65.87(17) . . ?
C202 Fe2 C203 39.51(16) . . ?
C3 Fe2 C204 137.01(17) . . ?
C2 Fe2 C204 126.30(17) . . ?
C201 Fe2 C204 65.00(17) . . ?
C202 Fe2 C204 65.10(17) . . ?
C203 Fe2 C204 38.56(17) . . ?
C3 Fe2 C205 102.73(17) . . ?
C2 Fe2 C205 154.21(17) . . ?
C201 Fe2 C205 39.00(19) . . ?
C202 Fe2 C205 65.42(18) . . ?
C203 Fe2 C205 65.18(16) . . ?
C204 Fe2 C205 38.49(17) . . ?
C3 Fe2 S1 83.25(11) . . ?
C2 Fe2 S1 93.62(11) . . ?
C201 Fe2 S1 143.66(15) . . ?
C202 Fe2 S1 151.26(12) . . ?
C203 Fe2 S1 111.78(12) . . ?
C204 Fe2 S1 90.50(12) . . ?
C205 Fe2 S1 105.39(14) . . ?
C3 Fe2 Fe1 48.15(12) . . ?
C2 Fe2 Fe1 50.89(11) . . ?
C201 Fe2 Fe1 106.73(13) . . ?
C202 Fe2 Fe1 104.03(12) . . ?
C203 Fe2 Fe1 132.70(12) . . ?
C204 Fe2 Fe1 169.13(12) . . ?
C205 Fe2 Fe1 138.36(13) . . ?
S1 Fe2 Fe1 100.03(3) . . ?
O1 C1 Fe1 174.7(4) . . ?
O2 C2 Fe2 142.8(3) . . ?
O2 C2 Fe1 135.4(3) . . ?
Fe2 C2 Fe1 81.42(14) . . ?
N1 C3 Fe2 139.5(3) . . ?
N1 C3 Fe1 135.7(3) . . ?
Fe2 C3 Fe1 84.50(15) . . ?
C3 N1 C5 122.8(3) . . ?
C3 N1 C4 123.3(3) . . ?
C5 N1 C4 113.9(3) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 S1 Fe2 114.27(14) . . ?
N2 C11 N3 119.3(4) . . ?
N2 C11 S1 123.5(3) . . ?
N3 C11 S1 117.2(3) . . ?
C11 N2 H2A 120.0 . . ?
C11 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C11 N3 H3A 120.0 . . ?
C11 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C105 C101 C102 108.0(4) . . ?
C105 C101 Fe1 71.3(2) . . ?
C102 C101 Fe1 68.9(2) . . ?
C105 C101 H101 126.0 . . ?
C102 C101 H101 126.0 . . ?
Fe1 C101 H101 126.0 . . ?
C101 C102 C103 108.2(4) . . ?
C101 C102 Fe1 71.9(2) . . ?
C103 C102 Fe1 71.3(2) . . ?
C101 C102 H102 125.8 . . ?
C103 C102 H102 125.8 . . ?
Fe1 C102 H102 125.8 . . ?
C104 C103 C102 107.3(4) . . ?
C104 C103 Fe1 71.6(2) . . ?
C102 C103 Fe1 68.8(2) . . ?
C104 C103 H103 126.3 . . ?
C102 C103 H103 126.3 . . ?
Fe1 C103 H103 126.3 . . ?
C103 C104 C105 108.6(4) . . ?
C103 C104 Fe1 70.0(2) . . ?
C105 C104 Fe1 70.6(2) . . ?
C103 C104 H104 125.7 . . ?
C105 C104 H104 125.7 . . ?
Fe1 C104 H104 125.7 . . ?
C101 C105 C104 108.0(4) . . ?
C101 C105 Fe1 70.2(2) . . ?
C104 C105 Fe1 70.5(2) . . ?
C101 C105 H105 126.0 . . ?
C104 C105 H105 126.0 . . ?
Fe1 C105 H105 126.0 . . ?
C202 C201 C205 108.2(4) . . ?
C202 C201 Fe2 70.4(2) . . ?
C205 C201 Fe2 71.9(2) . . ?
C202 C201 H201 125.8 . . ?
C205 C201 H201 125.8 . . ?
Fe2 C201 H201 125.8 . . ?
C201 C202 C203 108.0(4) . . ?
C201 C202 Fe2 70.4(2) . . ?
C203 C202 Fe2 71.2(2) . . ?
C201 C202 H202 126.0 . . ?
C203 C202 H202 126.0 . . ?
Fe2 C202 H202 126.0 . . ?
C204 C203 C202 106.9(4) . . ?
C204 C203 Fe2 70.8(2) . . ?
C202 C203 Fe2 69.3(2) . . ?
C204 C203 H203 126.6 . . ?
C202 C203 H203 126.6 . . ?
Fe2 C203 H203 126.6 . . ?
C203 C204 C205 109.5(4) . . ?
C203 C204 Fe2 70.6(2) . . ?
C205 C204 Fe2 71.0(2) . . ?
C203 C204 H204 125.2 . . ?
C205 C204 H204 125.2 . . ?
Fe2 C204 H204 125.2 . . ?
C204 C205 C201 107.4(4) . . ?
C204 C205 Fe2 70.5(2) . . ?
C201 C205 Fe2 69.1(2) . . ?
C204 C205 H205 126.3 . . ?
C201 C205 H205 126.3 . . ?
Fe2 C205 H205 126.3 . . ?
F1 C301 F3 106.9(4) . . ?
F1 C301 F2 106.7(4) . . ?
F3 C301 F2 108.7(4) . . ?
F1 C301 S2 112.0(3) . . ?
F3 C301 S2 110.6(3) . . ?
F2 C301 S2 111.9(3) . . ?
O13 S2 O12 115.2(2) . . ?
O13 S2 O11 115.3(2) . . ?
O12 S2 O11 113.7(2) . . ?
O13 S2 C301 102.3(2) . . ?
O12 S2 C301 104.6(2) . . ?
O11 S2 C301 103.6(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
C5 H5A S1 0.98 2.84 3.454(4) 121.4 .
C5 H5C F2 0.98 2.62 3.178(5) 116.3 4_566
N2 H2A O11 0.88 2.22 3.017(5) 150.0 3_665
N2 H2B O2 0.88 2.50 3.210(4) 138.3 .
N2 H2B O2 0.88 2.57 3.132(4) 122.8 3_565
N3 H3A O11 0.88 2.23 3.022(5) 149.6 3_665
N3 H3B O12 0.88 2.09 2.969(5) 174.2 .

_refine_diff_density_max         1.318
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.110


####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 2386185'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2024-12-22 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         ?
_chemical_formula_sum            'C18 H17 F3 Fe2 N2 O5 S2'
_chemical_formula_weight         574.16

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.5632(5)
_cell_length_b                   19.2067(9)
_cell_length_c                   11.6726(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.589(2)
_cell_angle_gamma                90
_cell_volume                     2141.81(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.381
_cell_measurement_theta_max      27.501

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.609
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1471 (selected reflections only, before parameter refinement)
 R(int) =  0.0508 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTONII area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32436
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.043
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4662
_reflns_number_gt                4427
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_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)+(0.0244P)²+3.7024P] 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         4662
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.001
_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 0.26122(3) 0.83689(2) 0.73204(3) 0.01448(9) Uani 1 1 d . . . . .
Fe2 Fe 0.24494(3) 0.72181(2) 0.83129(3) 0.01466(9) Uani 1 1 d . . . . .
C1 C 0.2828(3) 0.80423(13) 0.5921(2) 0.0196(5) Uani 1 1 d . . . . .
C2 C 0.1033(3) 0.77210(12) 0.7512(2) 0.0189(5) Uani 1 1 d . . . . .
O1 O 0.2993(2) 0.78404(11) 0.50167(15) 0.0305(4) Uani 1 1 d . . . . .
O2 O -0.01645(18) 0.77094(10) 0.72651(18) 0.0290(4) Uani 1 1 d . . . . .
C3 C 0.3929(2) 0.77444(12) 0.79160(19) 0.0152(4) Uani 1 1 d . . . . .
S1 S 0.56368(7) 0.76216(4) 0.81388(6) 0.02597(15) Uani 1 1 d . . . . .
C4 C 0.6536(3) 0.83732(16) 0.7596(3) 0.0318(6) Uani 1 1 d . . . . .
H4A H 0.6070 0.8524 0.6873 0.048 Uiso 1 1 calc R U . . .
H4B H 0.7510 0.8250 0.7463 0.048 Uiso 1 1 calc R U . . .
H4C H 0.6514 0.8752 0.8158 0.048 Uiso 1 1 calc R U . . .
N1 N 0.2523(2) 0.65890(10) 0.69718(16) 0.0159(4) Uani 1 1 d . . . . .
N2 N 0.3255(3) 0.58506(11) 0.57103(19) 0.0258(5) Uani 1 1 d . . . . .
H2 H 0.3820 0.5605 0.5294 0.031 Uiso 1 1 calc R U . . .
C5 C 0.3651(3) 0.63159(12) 0.6518(2) 0.0202(5) Uani 1 1 d . . . . .
H5 H 0.4592 0.6433 0.6733 0.024 Uiso 1 1 calc R U . . .
C6 C 0.1840(3) 0.58221(13) 0.5644(2) 0.0242(5) Uani 1 1 d . . . . .
H6 H 0.1278 0.5537 0.5143 0.029 Uiso 1 1 calc R U . . .
C7 C 0.1380(3) 0.62760(12) 0.6424(2) 0.0210(5) Uani 1 1 d . . . . .
H7 H 0.0428 0.6365 0.6571 0.025 Uiso 1 1 calc R U . . .
C101 C 0.3446(3) 0.92022(15) 0.8311(3) 0.0414(8) Uani 1 1 d . . . . .
H101 H 0.4305 0.9184 0.8832 0.050 Uiso 1 1 calc R U . . .
C102 C 0.2075(3) 0.90699(14) 0.8628(3) 0.0329(7) Uani 1 1 d . . . . .
H102 H 0.1788 0.8939 0.9412 0.039 Uiso 1 1 calc R U . . .
C103 C 0.1171(3) 0.91770(14) 0.7665(3) 0.0297(6) Uani 1 1 d . . . . .
H103 H 0.0128 0.9133 0.7642 0.036 Uiso 1 1 calc R U . . .
C104 C 0.1975(4) 0.93599(14) 0.6753(3) 0.0360(7) Uani 1 1 d . . . . .
H104 H 0.1609 0.9479 0.5961 0.043 Uiso 1 1 calc R U . . .
C105 C 0.3402(4) 0.93780(15) 0.7147(3) 0.0436(8) Uani 1 1 d . . . . .
H105 H 0.4216 0.9518 0.6690 0.052 Uiso 1 1 calc R U . . .
C201 C 0.3430(3) 0.67410(14) 0.9779(2) 0.0310(6) Uani 1 1 d . . . . .
H201 H 0.4442 0.6614 0.9881 0.037 Uiso 1 1 calc R U . . .
C202 C 0.2353(4) 0.63113(15) 0.9336(2) 0.0349(7) Uani 1 1 d . . . . .
H202 H 0.2472 0.5823 0.9059 0.042 Uiso 1 1 calc R U . . .
C203 C 0.1075(4) 0.66731(15) 0.9359(2) 0.0338(7) Uani 1 1 d . . . . .
H203 H 0.0131 0.6487 0.9116 0.041 Uiso 1 1 calc R U . . .
C204 C 0.1366(3) 0.73455(15) 0.9815(2) 0.0289(6) Uani 1 1 d . . . . .
H204 H 0.0660 0.7716 0.9958 0.035 Uiso 1 1 calc R U . . .
C205 C 0.2818(3) 0.73899(14) 1.0072(2) 0.0261(6) Uani 1 1 d . . . . .
H205 H 0.3323 0.7797 1.0429 0.031 Uiso 1 1 calc R U . . .
C301 C 0.2923(3) 0.46374(15) 0.1759(2) 0.0286(6) Uani 1 1 d . . . . .
F1 F 0.2978(2) 0.53102(9) 0.14926(15) 0.0403(4) Uani 1 1 d . . . . .
F2 F 0.4130(2) 0.43580(10) 0.14513(15) 0.0458(5) Uani 1 1 d . . . . .
F3 F 0.1912(2) 0.43515(13) 0.11188(16) 0.0604(6) Uani 1 1 d . . . . .
S2 S 0.26540(7) 0.45132(3) 0.32884(5) 0.02035(13) Uani 1 1 d . . . . .
O11 O 0.3826(2) 0.48823(11) 0.38280(16) 0.0302(4) Uani 1 1 d . . . . .
O12 O 0.1324(2) 0.48314(11) 0.34430(18) 0.0335(5) Uani 1 1 d . . . . .
O13 O 0.2718(3) 0.37741(10) 0.34227(19) 0.0426(6) 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 C1 1.771(3) . ?
Fe1 C3 1.852(2) . ?
Fe1 C2 1.977(3) . ?
Fe1 C105 2.093(3) . ?
Fe1 C104 2.097(3) . ?
Fe1 C101 2.110(3) . ?
Fe1 C102 2.116(3) . ?
Fe1 C103 2.126(3) . ?
Fe1 Fe2 2.5037(5) . ?
Fe2 C3 1.816(2) . ?
Fe2 C2 1.878(2) . ?
Fe2 N1 1.981(2) . ?
Fe2 C204 2.091(3) . ?
Fe2 C205 2.094(2) . ?
Fe2 C203 2.112(3) . ?
Fe2 C202 2.116(3) . ?
Fe2 C201 2.122(3) . ?
C1 O1 1.142(3) . ?
C2 O2 1.169(3) . ?
C3 S1 1.659(2) . ?
S1 C4 1.809(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N1 C5 1.331(3) . ?
N1 C7 1.379(3) . ?
N2 C5 1.341(3) . ?
N2 C6 1.353(4) . ?
N2 H2 0.8800 . ?
C5 H5 0.9500 . ?
C6 C7 1.348(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C101 C105 1.399(5) . ?
C101 C102 1.401(5) . ?
C101 H101 1.0000 . ?
C102 C103 1.402(4) . ?
C102 H102 1.0000 . ?
C103 C104 1.387(4) . ?
C103 H103 1.0000 . ?
C104 C105 1.420(5) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C201 C202 1.400(4) . ?
C201 C205 1.425(4) . ?
C201 H201 1.0000 . ?
C202 C203 1.408(5) . ?
C202 H202 1.0000 . ?
C203 C204 1.420(4) . ?
C203 H203 1.0000 . ?
C204 C205 1.410(4) . ?
C204 H204 1.0000 . ?
C205 H205 1.0000 . ?
C301 F3 1.315(3) . ?
C301 F1 1.331(3) . ?
C301 F2 1.337(4) . ?
C301 S2 1.831(3) . ?
S2 O13 1.429(2) . ?
S2 O12 1.430(2) . ?
S2 O11 1.446(2) . ?

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
C1 Fe1 C3 90.65(10) . . ?
C1 Fe1 C2 90.15(11) . . ?
C3 Fe1 C2 93.43(10) . . ?
C1 Fe1 C105 100.44(13) . . ?
C3 Fe1 C105 113.19(13) . . ?
C2 Fe1 C105 150.98(12) . . ?
C1 Fe1 C104 94.27(12) . . ?
C3 Fe1 C104 152.81(12) . . ?
C2 Fe1 C104 113.25(12) . . ?
C105 Fe1 C104 39.63(14) . . ?
C1 Fe1 C101 135.87(14) . . ?
C3 Fe1 C101 92.97(11) . . ?
C2 Fe1 C101 133.39(13) . . ?
C105 Fe1 C101 38.89(15) . . ?
C104 Fe1 C101 65.27(13) . . ?
C1 Fe1 C102 158.92(11) . . ?
C3 Fe1 C102 108.94(11) . . ?
C2 Fe1 C102 96.18(11) . . ?
C105 Fe1 C102 65.22(13) . . ?
C104 Fe1 C102 64.76(12) . . ?
C101 Fe1 C102 38.72(13) . . ?
C1 Fe1 C103 122.46(11) . . ?
C3 Fe1 C103 146.87(11) . . ?
C2 Fe1 C103 86.16(11) . . ?
C105 Fe1 C103 65.31(12) . . ?
C104 Fe1 C103 38.34(12) . . ?
C101 Fe1 C103 64.83(12) . . ?
C102 Fe1 C103 38.59(11) . . ?
C1 Fe1 Fe2 97.27(8) . . ?
C3 Fe1 Fe2 46.36(7) . . ?
C2 Fe1 Fe2 47.80(7) . . ?
C105 Fe1 Fe2 153.18(11) . . ?
C104 Fe1 Fe2 157.58(10) . . ?
C101 Fe1 Fe2 116.47(10) . . ?
C102 Fe1 Fe2 101.88(8) . . ?
C103 Fe1 Fe2 120.16(9) . . ?
C3 Fe2 C2 98.01(11) . . ?
C3 Fe2 N1 94.70(9) . . ?
C2 Fe2 N1 88.32(9) . . ?
C3 Fe2 C204 124.76(11) . . ?
C2 Fe2 C204 89.07(11) . . ?
N1 Fe2 C204 140.40(10) . . ?
C3 Fe2 C205 93.66(11) . . ?
C2 Fe2 C205 119.54(11) . . ?
N1 Fe2 C205 149.38(9) . . ?
C204 Fe2 C205 39.39(12) . . ?
C3 Fe2 C203 159.39(11) . . ?
C2 Fe2 C203 95.10(12) . . ?
N1 Fe2 C203 101.52(10) . . ?
C204 Fe2 C203 39.48(11) . . ?
C205 Fe2 C203 65.98(12) . . ?
C3 Fe2 C202 131.01(12) . . ?
C2 Fe2 C202 130.97(13) . . ?
N1 Fe2 C202 87.03(10) . . ?
C204 Fe2 C202 65.62(11) . . ?
C205 Fe2 C202 65.53(11) . . ?
C203 Fe2 C202 38.90(13) . . ?
C3 Fe2 C201 97.19(12) . . ?
C2 Fe2 C201 154.97(11) . . ?
N1 Fe2 C201 110.11(10) . . ?
C204 Fe2 C201 65.91(12) . . ?
C205 Fe2 C201 39.50(10) . . ?
C203 Fe2 C201 65.39(13) . . ?
C202 Fe2 C201 38.57(12) . . ?
C3 Fe2 Fe1 47.56(7) . . ?
C2 Fe2 Fe1 51.25(8) . . ?
N1 Fe2 Fe1 99.65(6) . . ?
C204 Fe2 Fe1 109.16(8) . . ?
C205 Fe2 Fe1 107.67(7) . . ?
C203 Fe2 Fe1 139.33(9) . . ?
C202 Fe2 Fe1 173.19(8) . . ?
C201 Fe2 Fe1 136.06(9) . . ?
O1 C1 Fe1 178.5(2) . . ?
O2 C2 Fe2 142.1(2) . . ?
O2 C2 Fe1 136.8(2) . . ?
Fe2 C2 Fe1 80.95(9) . . ?
S1 C3 Fe2 130.83(14) . . ?
S1 C3 Fe1 143.04(15) . . ?
Fe2 C3 Fe1 86.08(10) . . ?
C3 S1 C4 108.15(13) . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 N1 C7 106.4(2) . . ?
C5 N1 Fe2 127.82(17) . . ?
C7 N1 Fe2 125.24(17) . . ?
C5 N2 C6 108.5(2) . . ?
C5 N2 H2 125.7 . . ?
C6 N2 H2 125.7 . . ?
N1 C5 N2 109.5(2) . . ?
N1 C5 H5 125.2 . . ?
N2 C5 H5 125.2 . . ?
C7 C6 N2 106.9(2) . . ?
C7 C6 H6 126.5 . . ?
N2 C6 H6 126.5 . . ?
C6 C7 N1 108.6(2) . . ?
C6 C7 H7 125.7 . . ?
N1 C7 H7 125.7 . . ?
C105 C101 C102 108.2(3) . . ?
C105 C101 Fe1 69.91(17) . . ?
C102 C101 Fe1 70.86(16) . . ?
C105 C101 H101 125.9 . . ?
C102 C101 H101 125.9 . . ?
Fe1 C101 H101 125.9 . . ?
C101 C102 C103 108.3(3) . . ?
C101 C102 Fe1 70.42(17) . . ?
C103 C102 Fe1 71.12(16) . . ?
C101 C102 H102 125.9 . . ?
C103 C102 H102 125.9 . . ?
Fe1 C102 H102 125.9 . . ?
C104 C103 C102 108.0(3) . . ?
C104 C103 Fe1 69.67(16) . . ?
C102 C103 Fe1 70.29(15) . . ?
C104 C103 H103 126.0 . . ?
C102 C103 H103 126.0 . . ?
Fe1 C103 H103 126.0 . . ?
C103 C104 C105 108.4(3) . . ?
C103 C104 Fe1 71.99(16) . . ?
C105 C104 Fe1 70.06(16) . . ?
C103 C104 H104 125.8 . . ?
C105 C104 H104 125.8 . . ?
Fe1 C104 H104 125.8 . . ?
C101 C105 C104 107.1(3) . . ?
C101 C105 Fe1 71.20(17) . . ?
C104 C105 Fe1 70.32(17) . . ?
C101 C105 H105 126.4 . . ?
C104 C105 H105 126.4 . . ?
Fe1 C105 H105 126.4 . . ?
C202 C201 C205 107.5(3) . . ?
C202 C201 Fe2 70.48(16) . . ?
C205 C201 Fe2 69.17(15) . . ?
C202 C201 H201 126.2 . . ?
C205 C201 H201 126.2 . . ?
Fe2 C201 H201 126.2 . . ?
C201 C202 C203 109.1(3) . . ?
C201 C202 Fe2 70.94(16) . . ?
C203 C202 Fe2 70.37(16) . . ?
C201 C202 H202 125.5 . . ?
C203 C202 H202 125.5 . . ?
Fe2 C202 H202 125.5 . . ?
C202 C203 C204 107.5(3) . . ?
C202 C203 Fe2 70.72(16) . . ?
C204 C203 Fe2 69.46(15) . . ?
C202 C203 H203 126.3 . . ?
C204 C203 H203 126.3 . . ?
Fe2 C203 H203 126.3 . . ?
C205 C204 C203 108.0(3) . . ?
C205 C204 Fe2 70.42(15) . . ?
C203 C204 Fe2 71.06(15) . . ?
C205 C204 H204 126.0 . . ?
C203 C204 H204 126.0 . . ?
Fe2 C204 H204 126.0 . . ?
C204 C205 C201 107.9(3) . . ?
C204 C205 Fe2 70.19(15) . . ?
C201 C205 Fe2 71.33(15) . . ?
C204 C205 H205 126.0 . . ?
C201 C205 H205 126.0 . . ?
Fe2 C205 H205 126.0 . . ?
F3 C301 F1 108.0(2) . . ?
F3 C301 F2 107.5(2) . . ?
F1 C301 F2 106.4(2) . . ?
F3 C301 S2 111.6(2) . . ?
F1 C301 S2 111.31(19) . . ?
F2 C301 S2 111.77(19) . . ?
O13 S2 O12 116.41(14) . . ?
O13 S2 O11 114.23(15) . . ?
O12 S2 O11 114.33(12) . . ?
O13 S2 C301 103.25(13) . . ?
O12 S2 C301 103.44(13) . . ?
O11 S2 C301 102.74(12) . . ?

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
C4 H4B O2 0.98 2.48 3.441(3) 168.6 1_655
N2 H2 O11 0.88 2.20 2.948(3) 142.2 .
N2 H2 O11 0.88 2.61 3.151(3) 121.1 3_666
C5 H5 S1 0.95 2.96 3.626(3) 128.4 .
C5 H5 O13 0.95 2.62 3.474(4) 150.2 3_666
C6 H6 O12 0.95 2.41 3.217(3) 143.3 .

_refine_diff_density_max         0.855
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.077





