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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 2232357'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2022-12-22 deposited with the CCDC.	2023-04-04 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            'C30 H32 F3 Fe2 N O6 S'
_chemical_formula_weight         703.32

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                   8.9184(4)
_cell_length_b                   25.5418(12)
_cell_length_c                   13.6066(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.8370(10)
_cell_angle_gamma                90
_cell_volume                     3009.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9801
_cell_measurement_theta_min      2.218
_cell_measurement_theta_max      31.808

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.096
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4544
_exptl_absorpt_correction_T_max  0.5651
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1681 (selected reflections only, before parameter refinement)
 R(int) =  0.0623 (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            39165
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.735
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5364
_reflns_number_gt                4932
_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)+(0.0276P)²+5.7845P] 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         5364
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_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 -0.15116(5) 0.38616(2) 0.71104(3) 0.01627(11) Uani 1 1 d . . . . .
Fe2 Fe 0.01095(4) 0.30519(2) 0.70343(3) 0.01383(11) Uani 1 1 d . . . . .
N1 N 0.1280(3) 0.33160(9) 0.51983(18) 0.0179(5) Uani 1 1 d . . . . .
O1 O -0.0846(3) 0.45785(10) 0.56223(19) 0.0382(6) Uani 1 1 d . . . . .
O2 O -0.2598(2) 0.31859(9) 0.53697(16) 0.0287(5) Uani 1 1 d . . . . .
O3 O 0.5376(3) 0.45643(9) 0.37206(18) 0.0307(5) Uani 1 1 d . . . . .
C1 C -0.1087(4) 0.42876(13) 0.6208(2) 0.0245(7) Uani 1 1 d . . . . .
C2 C -0.1758(3) 0.33164(12) 0.6123(2) 0.0205(6) Uani 1 1 d . . . . .
C3 C 0.1006(3) 0.33553(11) 0.6089(2) 0.0158(6) Uani 1 1 d . . . . .
C4 C 0.1705(3) 0.36309(11) 0.6982(2) 0.0156(6) Uani 1 1 d . . . . .
H4 H 0.2813 0.3552 0.7300 0.019 Uiso 1 1 calc R U . . .
C5 C 0.0745(3) 0.37687(11) 0.7641(2) 0.0144(6) Uani 1 1 d . . . . .
C6 C 0.0503(4) 0.29016(13) 0.4496(2) 0.0241(7) Uani 1 1 d . . . . .
H6A H 0.1212 0.2606 0.4516 0.036 Uiso 1 1 calc R U . . .
H6B H 0.0206 0.3042 0.3807 0.036 Uiso 1 1 calc R U . . .
H6C H -0.0421 0.2782 0.4702 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2383(3) 0.36435(12) 0.4852(2) 0.0175(6) Uani 1 1 d . . . . .
C8 C 0.3474(4) 0.34005(12) 0.4432(2) 0.0225(7) Uani 1 1 d . . . . .
H8 H 0.3525 0.3029 0.4416 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4484(4) 0.36967(12) 0.4039(2) 0.0220(7) Uani 1 1 d . . . . .
H9 H 0.5215 0.3530 0.3738 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4432(3) 0.42361(12) 0.4084(2) 0.0212(6) Uani 1 1 d . . . . .
C11 C 0.3375(4) 0.44775(12) 0.4534(2) 0.0239(7) Uani 1 1 d . . . . .
H11 H 0.3365 0.4848 0.4586 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2332(3) 0.41828(12) 0.4911(2) 0.0224(7) Uani 1 1 d . . . . .
H12 H 0.1593 0.4349 0.5205 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6483(4) 0.43315(15) 0.3250(3) 0.0344(8) Uani 1 1 d . . . . .
H13A H 0.7170 0.4103 0.3736 0.052 Uiso 1 1 calc R U . . .
H13B H 0.7092 0.4607 0.3027 0.052 Uiso 1 1 calc R U . . .
H13C H 0.5947 0.4125 0.2664 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1549(3) 0.39491(11) 0.8702(2) 0.0179(6) Uani 1 1 d . . . . .
H14 H 0.0834 0.3875 0.9150 0.021 Uiso 1 1 calc R U . . .
C15 C 0.3095(3) 0.36794(12) 0.9179(2) 0.0200(6) Uani 1 1 d . . . . .
H15A H 0.2941 0.3296 0.9186 0.024 Uiso 1 1 calc R U . . .
H15B H 0.3847 0.3754 0.8767 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3730(4) 0.38747(12) 1.0257(2) 0.0256(7) Uani 1 1 d . . . . .
H16A H 0.3010 0.3778 1.0679 0.031 Uiso 1 1 calc R U . . .
H16B H 0.4735 0.3705 1.0547 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3939(4) 0.44663(13) 1.0276(3) 0.0315(8) Uani 1 1 d . . . . .
H17A H 0.4297 0.4586 1.0986 0.038 Uiso 1 1 calc R U . . .
H17B H 0.4742 0.4560 0.9914 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2442(4) 0.47430(12) 0.9783(2) 0.0290(7) Uani 1 1 d . . . . .
H18A H 0.2630 0.5124 0.9764 0.035 Uiso 1 1 calc R U . . .
H18B H 0.1676 0.4684 1.0191 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1792(4) 0.45430(11) 0.8707(2) 0.0215(6) Uani 1 1 d . . . . .
H19A H 0.2515 0.4631 0.8282 0.026 Uiso 1 1 calc R U . . .
H19B H 0.0795 0.4718 0.8414 0.026 Uiso 1 1 calc R U . . .
C101 C -0.2444(4) 0.36554(13) 0.8369(2) 0.0233(7) Uani 1 1 d . . . . .
H101 H -0.2027 0.3382 0.8889 0.028 Uiso 1 1 calc R U . . .
C102 C -0.3565(3) 0.35744(13) 0.7443(2) 0.0246(7) Uani 1 1 d . . . . .
H102 H -0.4084 0.3235 0.7204 0.030 Uiso 1 1 calc R U . . .
C103 C -0.3860(4) 0.40587(14) 0.6943(2) 0.0274(7) Uani 1 1 d . . . . .
H103 H -0.4631 0.4126 0.6290 0.033 Uiso 1 1 calc R U . . .
C104 C -0.2911(4) 0.44373(13) 0.7550(2) 0.0276(7) Uani 1 1 d . . . . .
H104 H -0.2894 0.4820 0.7398 0.033 Uiso 1 1 calc R U . . .
C105 C -0.2056(4) 0.41888(13) 0.8433(2) 0.0243(7) Uani 1 1 d . . . . .
H105 H -0.1311 0.4363 0.9007 0.029 Uiso 1 1 calc R U . . .
C201 C 0.0401(4) 0.25973(11) 0.8356(2) 0.0203(6) Uani 1 1 d . . . . .
H201 H 0.0593 0.2731 0.9066 0.024 Uiso 1 1 calc R U . . .
C202 C 0.1535(3) 0.24679(11) 0.7827(2) 0.0213(6) Uani 1 1 d . . . . .
H202 H 0.2677 0.2495 0.8100 0.026 Uiso 1 1 calc R U . . .
C203 C 0.0784(4) 0.22810(11) 0.6857(2) 0.0225(7) Uani 1 1 d . . . . .
H203 H 0.1299 0.2152 0.6326 0.027 Uiso 1 1 calc R U . . .
C204 C -0.0819(4) 0.22980(12) 0.6779(2) 0.0242(7) Uani 1 1 d . . . . .
H204 H -0.1646 0.2183 0.6184 0.029 Uiso 1 1 calc R U . . .
C205 C -0.1045(4) 0.24916(12) 0.7705(2) 0.0235(7) Uani 1 1 d . . . . .
H205 H -0.2068 0.2542 0.7872 0.028 Uiso 1 1 calc R U . . .
C301 C 0.9549(4) 0.36576(14) 0.1662(3) 0.0319(8) Uani 1 1 d . . . . .
F1 F 1.0867(3) 0.37943(9) 0.22842(16) 0.0534(6) Uani 1 1 d . . . . .
F2 F 0.9225(3) 0.40227(9) 0.09421(17) 0.0549(7) Uani 1 1 d . . . . .
F3 F 0.8461(3) 0.36743(10) 0.21781(19) 0.0606(7) Uani 1 1 d . . . . .
S1 S 0.96674(9) 0.30118(3) 0.11254(5) 0.02170(17) Uani 1 1 d . . . . .
O11 O 1.0888(3) 0.30735(10) 0.06166(17) 0.0339(6) Uani 1 1 d . . . . .
O12 O 0.9980(3) 0.26764(9) 0.19959(17) 0.0336(6) Uani 1 1 d . . . . .
O13 O 0.8175(3) 0.29391(10) 0.04511(17) 0.0358(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 1.749(3) . ?
Fe1 C2 1.911(3) . ?
Fe1 C5 1.983(3) . ?
Fe1 C104 2.106(3) . ?
Fe1 C103 2.112(3) . ?
Fe1 C102 2.120(3) . ?
Fe1 C101 2.140(3) . ?
Fe1 C105 2.142(3) . ?
Fe1 Fe2 2.5395(6) . ?
Fe2 C3 1.840(3) . ?
Fe2 C2 1.944(3) . ?
Fe2 C5 2.032(3) . ?
Fe2 C4 2.065(3) . ?
Fe2 C202 2.085(3) . ?
Fe2 C203 2.090(3) . ?
Fe2 C204 2.092(3) . ?
Fe2 C205 2.095(3) . ?
Fe2 C201 2.104(3) . ?
N1 C3 1.296(4) . ?
N1 C7 1.453(4) . ?
N1 C6 1.482(4) . ?
O1 C1 1.146(4) . ?
O2 C2 1.164(4) . ?
O3 C10 1.362(4) . ?
O3 C13 1.429(4) . ?
C3 C4 1.414(4) . ?
C4 C5 1.423(4) . ?
C4 H4 1.0000 . ?
C5 C14 1.522(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.381(4) . ?
C7 C8 1.386(4) . ?
C8 C9 1.378(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(4) . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.532(4) . ?
C14 C15 1.539(4) . ?
C14 H14 1.0000 . ?
C15 C16 1.524(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.522(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.518(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.527(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C101 C105 1.403(5) . ?
C101 C102 1.423(4) . ?
C101 H101 1.0000 . ?
C102 C103 1.406(5) . ?
C102 H102 1.0000 . ?
C103 C104 1.414(5) . ?
C103 H103 1.0000 . ?
C104 C105 1.410(4) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C201 C205 1.406(4) . ?
C201 C202 1.414(4) . ?
C201 H201 1.0000 . ?
C202 C203 1.412(4) . ?
C202 H202 1.0000 . ?
C203 C204 1.409(4) . ?
C203 H203 1.0000 . ?
C204 C205 1.411(4) . ?
C204 H204 1.0000 . ?
C205 H205 1.0000 . ?
C301 F1 1.321(4) . ?
C301 F3 1.328(4) . ?
C301 F2 1.333(4) . ?
C301 S1 1.817(4) . ?
S1 O11 1.432(2) . ?
S1 O12 1.434(2) . ?
S1 O13 1.436(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 C2 88.13(14) . . ?
C1 Fe1 C5 87.63(13) . . ?
C2 Fe1 C5 96.01(12) . . ?
C1 Fe1 C104 90.44(13) . . ?
C2 Fe1 C104 137.08(13) . . ?
C5 Fe1 C104 126.80(13) . . ?
C1 Fe1 C103 98.71(13) . . ?
C2 Fe1 C103 98.83(13) . . ?
C5 Fe1 C103 164.03(12) . . ?
C104 Fe1 C103 39.17(13) . . ?
C1 Fe1 C102 135.13(13) . . ?
C2 Fe1 C102 86.46(13) . . ?
C5 Fe1 C102 137.24(12) . . ?
C104 Fe1 C102 65.17(13) . . ?
C103 Fe1 C102 38.82(13) . . ?
C1 Fe1 C101 154.93(13) . . ?
C2 Fe1 C101 112.44(13) . . ?
C5 Fe1 C101 103.54(12) . . ?
C104 Fe1 C101 64.83(12) . . ?
C103 Fe1 C101 65.19(12) . . ?
C102 Fe1 C101 39.03(12) . . ?
C1 Fe1 C105 118.54(14) . . ?
C2 Fe1 C105 149.75(13) . . ?
C5 Fe1 C105 98.92(12) . . ?
C104 Fe1 C105 38.77(12) . . ?
C103 Fe1 C105 65.16(12) . . ?
C102 Fe1 C105 64.83(12) . . ?
C101 Fe1 C105 38.26(12) . . ?
C1 Fe1 Fe2 104.89(9) . . ?
C2 Fe1 Fe2 49.36(9) . . ?
C5 Fe1 Fe2 51.63(8) . . ?
C104 Fe1 Fe2 164.17(9) . . ?
C103 Fe1 Fe2 138.51(10) . . ?
C102 Fe1 Fe2 104.85(9) . . ?
C101 Fe1 Fe2 99.56(9) . . ?
C105 Fe1 Fe2 126.69(9) . . ?
C3 Fe2 C2 81.77(12) . . ?
C3 Fe2 C5 77.23(12) . . ?
C2 Fe2 C5 93.40(12) . . ?
C3 Fe2 C4 41.97(12) . . ?
C2 Fe2 C4 102.81(12) . . ?
C5 Fe2 C4 40.64(11) . . ?
C3 Fe2 C202 110.47(12) . . ?
C2 Fe2 C202 154.37(13) . . ?
C5 Fe2 C202 110.99(12) . . ?
C4 Fe2 C202 100.96(11) . . ?
C3 Fe2 C203 97.52(12) . . ?
C2 Fe2 C203 118.68(13) . . ?
C5 Fe2 C203 146.69(12) . . ?
C4 Fe2 C203 116.81(12) . . ?
C202 Fe2 C203 39.55(12) . . ?
C3 Fe2 C204 119.51(13) . . ?
C2 Fe2 C204 88.24(13) . . ?
C5 Fe2 C204 163.21(12) . . ?
C4 Fe2 C204 154.44(12) . . ?
C202 Fe2 C204 66.13(12) . . ?
C203 Fe2 C204 39.38(12) . . ?
C3 Fe2 C205 158.88(13) . . ?
C2 Fe2 C205 94.57(13) . . ?
C5 Fe2 C205 123.85(12) . . ?
C4 Fe2 C205 156.70(12) . . ?
C202 Fe2 C205 65.71(12) . . ?
C203 Fe2 C205 65.90(12) . . ?
C204 Fe2 C205 39.39(12) . . ?
C3 Fe2 C201 147.61(12) . . ?
C2 Fe2 C201 130.46(12) . . ?
C5 Fe2 C201 100.63(11) . . ?
C4 Fe2 C201 118.62(12) . . ?
C202 Fe2 C201 39.44(12) . . ?
C203 Fe2 C201 66.34(12) . . ?
C204 Fe2 C201 66.23(12) . . ?
C205 Fe2 C201 39.12(12) . . ?
C3 Fe2 Fe1 91.85(9) . . ?
C2 Fe2 Fe1 48.23(9) . . ?
C5 Fe2 Fe1 49.92(8) . . ?
C4 Fe2 Fe1 79.74(8) . . ?
C202 Fe2 Fe1 147.57(9) . . ?
C203 Fe2 Fe1 162.64(9) . . ?
C204 Fe2 Fe1 123.34(9) . . ?
C205 Fe2 Fe1 101.22(9) . . ?
C201 Fe2 Fe1 111.70(8) . . ?
C3 N1 C7 123.5(2) . . ?
C3 N1 C6 119.6(3) . . ?
C7 N1 C6 116.8(2) . . ?
C10 O3 C13 117.4(3) . . ?
O1 C1 Fe1 177.6(3) . . ?
O2 C2 Fe1 140.3(2) . . ?
O2 C2 Fe2 137.3(2) . . ?
Fe1 C2 Fe2 82.41(12) . . ?
N1 C3 C4 134.4(3) . . ?
N1 C3 Fe2 146.3(2) . . ?
C4 C3 Fe2 77.54(17) . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 Fe2 60.48(15) . . ?
C5 C4 Fe2 68.44(16) . . ?
C3 C4 H4 117.3 . . ?
C5 C4 H4 117.3 . . ?
Fe2 C4 H4 117.3 . . ?
C4 C5 C14 117.0(2) . . ?
C4 C5 Fe1 120.8(2) . . ?
C14 C5 Fe1 121.1(2) . . ?
C4 C5 Fe2 70.92(16) . . ?
C14 C5 Fe2 132.87(19) . . ?
Fe1 C5 Fe2 78.45(10) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 120.4(3) . . ?
C12 C7 N1 121.4(3) . . ?
C8 C7 N1 118.2(3) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
O3 C10 C9 124.6(3) . . ?
O3 C10 C11 115.6(3) . . ?
C9 C10 C11 119.8(3) . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 119.1(3) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 C19 109.8(2) . . ?
C5 C14 C15 115.8(2) . . ?
C19 C14 C15 109.3(2) . . ?
C5 C14 H14 107.2 . . ?
C19 C14 H14 107.2 . . ?
C15 C14 H14 107.2 . . ?
C16 C15 C14 110.4(2) . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 110.9(3) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 111.3(3) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 111.1(3) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C14 110.9(2) . . ?
C18 C19 H19A 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C105 C101 C102 107.9(3) . . ?
C105 C101 Fe1 70.95(17) . . ?
C102 C101 Fe1 69.72(17) . . ?
C105 C101 H101 126.1 . . ?
C102 C101 H101 126.1 . . ?
Fe1 C101 H101 126.1 . . ?
C103 C102 C101 108.1(3) . . ?
C103 C102 Fe1 70.31(18) . . ?
C101 C102 Fe1 71.25(17) . . ?
C103 C102 H102 125.9 . . ?
C101 C102 H102 125.9 . . ?
Fe1 C102 H102 125.9 . . ?
C102 C103 C104 107.6(3) . . ?
C102 C103 Fe1 70.87(17) . . ?
C104 C103 Fe1 70.16(17) . . ?
C102 C103 H103 126.2 . . ?
C104 C103 H103 126.2 . . ?
Fe1 C103 H103 126.2 . . ?
C105 C104 C103 108.4(3) . . ?
C105 C104 Fe1 72.00(17) . . ?
C103 C104 Fe1 70.67(17) . . ?
C105 C104 H104 125.8 . . ?
C103 C104 H104 125.8 . . ?
Fe1 C104 H104 125.8 . . ?
C101 C105 C104 108.0(3) . . ?
C101 C105 Fe1 70.79(17) . . ?
C104 C105 Fe1 69.23(17) . . ?
C101 C105 H105 126.0 . . ?
C104 C105 H105 126.0 . . ?
Fe1 C105 H105 126.0 . . ?
C205 C201 C202 107.1(3) . . ?
C205 C201 Fe2 70.09(17) . . ?
C202 C201 Fe2 69.54(16) . . ?
C205 C201 H201 126.5 . . ?
C202 C201 H201 126.5 . . ?
Fe2 C201 H201 126.5 . . ?
C203 C202 C201 108.6(3) . . ?
C203 C202 Fe2 70.40(17) . . ?
C201 C202 Fe2 71.02(16) . . ?
C203 C202 H202 125.7 . . ?
C201 C202 H202 125.7 . . ?
Fe2 C202 H202 125.7 . . ?
C204 C203 C202 107.8(3) . . ?
C204 C203 Fe2 70.41(17) . . ?
C202 C203 Fe2 70.05(17) . . ?
C204 C203 H203 126.1 . . ?
C202 C203 H203 126.1 . . ?
Fe2 C203 H203 126.1 . . ?
C203 C204 C205 107.7(3) . . ?
C203 C204 Fe2 70.22(17) . . ?
C205 C204 Fe2 70.42(17) . . ?
C203 C204 H204 126.2 . . ?
C205 C204 H204 126.2 . . ?
Fe2 C204 H204 126.2 . . ?
C201 C205 C204 108.9(3) . . ?
C201 C205 Fe2 70.79(17) . . ?
C204 C205 Fe2 70.19(17) . . ?
C201 C205 H205 125.5 . . ?
C204 C205 H205 125.5 . . ?
Fe2 C205 H205 125.5 . . ?
F1 C301 F3 107.7(3) . . ?
F1 C301 F2 106.8(3) . . ?
F3 C301 F2 108.0(3) . . ?
F1 C301 S1 111.7(2) . . ?
F3 C301 S1 111.2(3) . . ?
F2 C301 S1 111.3(2) . . ?
O11 S1 O12 116.42(15) . . ?
O11 S1 O13 113.62(14) . . ?
O12 S1 O13 114.70(15) . . ?
O11 S1 C301 102.63(16) . . ?
O12 S1 C301 103.22(15) . . ?
O13 S1 C301 103.89(16) . . ?

_refine_diff_density_max         0.610
_refine_diff_density_min         -0.356
_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_2c
_database_code_depnum_ccdc_archive 'CCDC 2232359'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2022-12-22 deposited with the CCDC.	2023-04-04 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            'C31 H34 Cl2 F3 Fe2 N O6 S'
_chemical_formula_weight         788.25

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'
Cl Cl 0.1484 0.1585 '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                   12.127(3)
_cell_length_b                   14.583(3)
_cell_length_c                   19.147(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.868(6)
_cell_angle_gamma                90
_cell_volume                     3301.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7464
_cell_measurement_theta_min      2.182
_cell_measurement_theta_max      26.6245

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.165
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2311
_exptl_absorpt_correction_T_max  0.5624
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1562 (selected reflections only, before parameter refinement)
 R(int) =  0.0848 (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            31684
_diffrn_reflns_av_unetI/netI     0.1340
_diffrn_reflns_av_R_equivalents  0.1935
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.772
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             5768
_reflns_number_gt                3562
_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)+(0.0556P)²+52.9841P] 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         5768
_refine_ls_number_parameters     417
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.2026
_refine_ls_R_factor_gt           0.1418
_refine_ls_wR_factor_ref         0.3018
_refine_ls_wR_factor_gt          0.2733
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_restrained_S_all      1.259
_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 0.40358(16) 0.39819(14) 0.73077(10) 0.0298(5) Uani 1 1 d . . . . .
Fe2 Fe 0.24351(15) 0.30968(14) 0.64870(9) 0.0290(5) Uani 1 1 d . . . . .
C1 C 0.5244(12) 0.3664(10) 0.6964(7) 0.034(3) Uani 1 1 d . . . . .
C2 C 0.3252(10) 0.4203(9) 0.6336(6) 0.024(3) Uani 1 1 d . . . . .
O1 O 0.6004(7) 0.3483(7) 0.6759(5) 0.042(3) Uani 1 1 d . . . . .
O2 O 0.3269(8) 0.4726(7) 0.5893(5) 0.039(2) Uani 1 1 d . . . . .
O3 O 0.3749(7) 0.0813(7) 0.9949(4) 0.035(2) Uani 1 1 d . . . . .
N1 N 0.3961(9) 0.2431(8) 0.5549(5) 0.033(3) Uani 1 1 d . . . . .
C3 C 0.3529(10) 0.2532(9) 0.6088(7) 0.028(3) Uani 1 1 d . . . . .
C4 C 0.3651(10) 0.2111(10) 0.6759(7) 0.031(3) Uani 1 1 d . . . . .
H4 H 0.3406 0.1458 0.6777 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3633(10) 0.2681(10) 0.7350(6) 0.030(3) Uani 1 1 d . . . . .
C6 C 0.4928(12) 0.1795(10) 0.5578(6) 0.036(3) Uani 1 1 d . . . . .
H6A H 0.5640 0.2126 0.5750 0.054 Uiso 1 1 calc R U . . .
H6B H 0.4904 0.1552 0.5097 0.054 Uiso 1 1 calc R U . . .
H6C H 0.4878 0.1288 0.5905 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3572(10) 0.2996(10) 0.4889(6) 0.030(3) Uani 1 1 d . . . . .
H7 H 0.3021 0.3458 0.4994 0.036 Uiso 1 1 calc R U . . .
C8 C 0.4566(12) 0.3518(11) 0.4718(7) 0.040(4) Uani 1 1 d . . . . .
H8A H 0.5133 0.3079 0.4615 0.048 Uiso 1 1 calc R U . . .
H8B H 0.4932 0.3894 0.5136 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4155(13) 0.4137(11) 0.4071(8) 0.046(4) Uani 1 1 d . . . . .
H9A H 0.3645 0.4612 0.4191 0.055 Uiso 1 1 calc R U . . .
H9B H 0.4811 0.4450 0.3947 0.055 Uiso 1 1 calc R U . . .
C10 C 0.3535(14) 0.3587(12) 0.3435(7) 0.051(4) Uani 1 1 d . . . . .
H10A H 0.3242 0.4007 0.3031 0.061 Uiso 1 1 calc R U . . .
H10B H 0.4070 0.3157 0.3284 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2568(13) 0.3053(12) 0.3607(7) 0.050(4) Uani 1 1 d . . . . .
H11A H 0.2214 0.2672 0.3189 0.060 Uiso 1 1 calc R U . . .
H11B H 0.1989 0.3484 0.3703 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2970(12) 0.2433(11) 0.4262(7) 0.042(4) Uani 1 1 d . . . . .
H12A H 0.2312 0.2121 0.4384 0.051 Uiso 1 1 calc R U . . .
H12B H 0.3488 0.1958 0.4150 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3617(10) 0.2208(9) 0.8037(6) 0.028(3) Uani 1 1 d . . . . .
C14 C 0.4409(11) 0.1536(10) 0.8295(6) 0.032(3) Uani 1 1 d . . . . .
H14 H 0.4944 0.1372 0.8022 0.038 Uiso 1 1 calc R U . . .
C15 C 0.4439(10) 0.1104(10) 0.8931(7) 0.031(3) Uani 1 1 d . . . . .
H15 H 0.5014 0.0665 0.9104 0.037 Uiso 1 1 calc R U . . .
C16 C 0.3659(10) 0.1292(9) 0.9320(6) 0.028(3) Uani 1 1 d . . . . .
C17 C 0.2848(11) 0.1957(10) 0.9089(6) 0.033(3) Uani 1 1 d . . . . .
H17 H 0.2306 0.2104 0.9361 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2846(11) 0.2407(9) 0.8447(6) 0.029(3) Uani 1 1 d . . . . .
H18 H 0.2293 0.2867 0.8286 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3016(12) 0.1067(11) 1.0402(7) 0.042(4) Uani 1 1 d . . . . .
H19A H 0.3114 0.1721 1.0520 0.063 Uiso 1 1 calc R U . . .
H19B H 0.3198 0.0705 1.0844 0.063 Uiso 1 1 calc R U . . .
H19C H 0.2230 0.0952 1.0155 0.063 Uiso 1 1 calc R U . . .
C101 C 0.4272(13) 0.4280(11) 0.8420(7) 0.043(4) Uani 1 1 d . . . . .
H101 H 0.4419 0.3824 0.8820 0.051 Uiso 1 1 calc R U . . .
C102 C 0.5082(12) 0.4719(11) 0.8129(7) 0.042(4) Uani 1 1 d . . . . .
H102 H 0.5920 0.4643 0.8292 0.051 Uiso 1 1 calc R U . . .
C103 C 0.4532(15) 0.5322(11) 0.7593(8) 0.048(4) Uani 1 1 d . . . . .
H103 H 0.4906 0.5754 0.7312 0.058 Uiso 1 1 calc R U . . .
C104 C 0.3362(13) 0.5241(10) 0.7545(8) 0.043(4) Uani 1 1 d . . . . .
H104 H 0.2748 0.5600 0.7226 0.051 Uiso 1 1 calc R U . . .
C105 C 0.3233(12) 0.4594(10) 0.8063(7) 0.036(3) Uani 1 1 d . . . . .
H105 H 0.2492 0.4394 0.8160 0.044 Uiso 1 1 calc R U . . .
C201 C 0.0916(10) 0.2866(10) 0.6824(7) 0.034(3) Uani 1 1 d . U . . .
H201 H 0.0856 0.2665 0.7313 0.040 Uiso 1 1 calc R U . . .
C202 C 0.0983(10) 0.2287(11) 0.6255(7) 0.035(3) Uani 1 1 d . . . . .
H202 H 0.0962 0.1601 0.6263 0.042 Uiso 1 1 calc R U . . .
C203 C 0.1030(10) 0.2834(10) 0.5661(7) 0.032(3) Uani 1 1 d . . . . .
H203 H 0.1048 0.2607 0.5171 0.039 Uiso 1 1 calc R U . . .
C204 C 0.1018(11) 0.3738(10) 0.5866(7) 0.035(3) Uani 1 1 d . . . . .
H204 H 0.1023 0.4283 0.5550 0.041 Uiso 1 1 calc R U . . .
C205 C 0.0953(10) 0.3761(10) 0.6598(7) 0.031(3) Uani 1 1 d . U . . .
H205 H 0.0908 0.4323 0.6890 0.037 Uiso 1 1 calc R U . . .
C301 C 0.8632(17) 0.4643(17) 0.7815(10) 0.076(4) Uani 1 1 d . U . . .
F1 F 0.8460(10) 0.5574(10) 0.7894(6) 0.101(4) Uani 1 1 d . U . . .
F2 F 0.8696(9) 0.4542(10) 0.7167(5) 0.094(4) Uani 1 1 d . U . . .
F3 F 0.7793(8) 0.4189(10) 0.7968(5) 0.089(3) Uani 1 1 d . U . . .
S1 S 0.9958(3) 0.4344(3) 0.84438(17) 0.0340(9) Uani 1 1 d . . . . .
O11 O 1.0739(9) 0.4935(8) 0.8227(6) 0.057(3) Uani 1 1 d . . . . .
O12 O 0.9698(8) 0.4554(7) 0.9113(5) 0.044(3) Uani 1 1 d . . . . .
O13 O 1.0159(9) 0.3415(7) 0.8348(6) 0.052(3) Uani 1 1 d . . . . .
C401 C 0.2347(17) 0.4663(15) 0.0130(11) 0.080(6) Uani 1 1 d . U . . .
H40A H 0.1861 0.4997 0.0397 0.096 Uiso 1 1 calc R U . . .
H40B H 0.1850 0.4407 -0.0308 0.096 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3285(5) 0.5441(4) -0.0122(3) 0.0839(17) Uani 1 1 d . . . . .
Cl2 Cl 0.2998(5) 0.3777(4) 0.0649(3) 0.0883(17) 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 1.795(15) . ?
Fe1 C2 1.919(12) . ?
Fe1 C5 1.966(15) . ?
Fe1 C103 2.081(15) . ?
Fe1 C102 2.086(13) . ?
Fe1 C104 2.100(13) . ?
Fe1 C105 2.113(12) . ?
Fe1 C101 2.130(12) . ?
Fe1 Fe2 2.558(3) . ?
Fe2 C3 1.864(11) . ?
Fe2 C2 1.949(13) . ?
Fe2 C5 2.035(12) . ?
Fe2 C4 2.042(13) . ?
Fe2 C204 2.082(12) . ?
Fe2 C202 2.084(13) . ?
Fe2 C203 2.086(13) . ?
Fe2 C205 2.094(12) . ?
Fe2 C201 2.110(12) . ?
C1 O1 1.111(15) . ?
C2 O2 1.144(14) . ?
O3 C16 1.376(15) . ?
O3 C19 1.423(15) . ?
N1 C3 1.265(15) . ?
N1 C6 1.487(16) . ?
N1 C7 1.494(16) . ?
C3 C4 1.402(17) . ?
C4 C5 1.408(18) . ?
C4 H4 1.0000 . ?
C5 C13 1.488(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.502(19) . ?
C7 C8 1.523(18) . ?
C7 H7 1.0000 . ?
C8 C9 1.52(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.51(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.50(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.535(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.379(16) . ?
C13 C14 1.383(18) . ?
C14 C15 1.365(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.356(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(18) . ?
C17 C18 1.392(17) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C101 C105 1.371(19) . ?
C101 C102 1.39(2) . ?
C101 H101 1.0000 . ?
C102 C103 1.40(2) . ?
C102 H102 1.0000 . ?
C103 C104 1.41(2) . ?
C103 H103 1.0000 . ?
C104 C105 1.40(2) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C201 C205 1.379(19) . ?
C201 C202 1.394(19) . ?
C201 H201 1.0000 . ?
C202 C203 1.400(18) . ?
C202 H202 1.0000 . ?
C203 C204 1.377(19) . ?
C203 H203 1.0000 . ?
C204 C205 1.422(17) . ?
C204 H204 1.0000 . ?
C205 H205 1.0000 . ?
C301 F2 1.27(2) . ?
C301 F3 1.30(2) . ?
C301 F1 1.39(2) . ?
C301 S1 1.83(2) . ?
S1 O13 1.396(11) . ?
S1 O11 1.410(11) . ?
S1 O12 1.419(9) . ?
C401 Cl2 1.71(2) . ?
C401 Cl1 1.75(2) . ?
C401 H40A 0.9900 . ?
C401 H40B 0.9900 . ?

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 C2 87.5(5) . . ?
C1 Fe1 C5 89.8(6) . . ?
C2 Fe1 C5 97.4(5) . . ?
C1 Fe1 C103 97.3(6) . . ?
C2 Fe1 C103 98.5(6) . . ?
C5 Fe1 C103 162.8(5) . . ?
C1 Fe1 C102 90.0(6) . . ?
C2 Fe1 C102 137.0(6) . . ?
C5 Fe1 C102 125.5(6) . . ?
C103 Fe1 C102 39.4(6) . . ?
C1 Fe1 C104 133.9(6) . . ?
C2 Fe1 C104 86.0(5) . . ?
C5 Fe1 C104 136.3(6) . . ?
C103 Fe1 C104 39.3(6) . . ?
C102 Fe1 C104 65.6(6) . . ?
C1 Fe1 C105 153.9(6) . . ?
C2 Fe1 C105 112.9(5) . . ?
C5 Fe1 C105 102.9(5) . . ?
C103 Fe1 C105 64.8(6) . . ?
C102 Fe1 C105 64.0(6) . . ?
C104 Fe1 C105 38.9(5) . . ?
C1 Fe1 C101 118.7(6) . . ?
C2 Fe1 C101 149.6(5) . . ?
C5 Fe1 C101 97.8(5) . . ?
C103 Fe1 C101 65.1(6) . . ?
C102 Fe1 C101 38.5(5) . . ?
C104 Fe1 C101 65.0(6) . . ?
C105 Fe1 C101 37.7(5) . . ?
C1 Fe1 Fe2 102.4(4) . . ?
C2 Fe1 Fe2 49.1(4) . . ?
C5 Fe1 Fe2 51.4(4) . . ?
C103 Fe1 Fe2 140.4(5) . . ?
C102 Fe1 Fe2 167.0(4) . . ?
C104 Fe1 Fe2 107.2(5) . . ?
C105 Fe1 Fe2 103.4(4) . . ?
C101 Fe1 Fe2 129.2(4) . . ?
C3 Fe2 C2 82.7(5) . . ?
C3 Fe2 C5 75.9(5) . . ?
C2 Fe2 C5 94.2(5) . . ?
C3 Fe2 C4 41.8(5) . . ?
C2 Fe2 C4 105.0(5) . . ?
C5 Fe2 C4 40.4(5) . . ?
C3 Fe2 C204 122.5(5) . . ?
C2 Fe2 C204 85.7(6) . . ?
C5 Fe2 C204 161.3(5) . . ?
C4 Fe2 C204 156.9(6) . . ?
C3 Fe2 C202 107.8(6) . . ?
C2 Fe2 C202 150.6(5) . . ?
C5 Fe2 C202 114.9(6) . . ?
C4 Fe2 C202 100.5(6) . . ?
C204 Fe2 C202 65.3(6) . . ?
C3 Fe2 C203 98.2(5) . . ?
C2 Fe2 C203 113.4(5) . . ?
C5 Fe2 C203 151.1(6) . . ?
C4 Fe2 C203 119.0(6) . . ?
C204 Fe2 C203 38.6(5) . . ?
C202 Fe2 C203 39.2(5) . . ?
C3 Fe2 C205 162.1(5) . . ?
C2 Fe2 C205 96.2(5) . . ?
C5 Fe2 C205 121.9(5) . . ?
C4 Fe2 C205 152.5(5) . . ?
C204 Fe2 C205 39.8(5) . . ?
C202 Fe2 C205 65.2(6) . . ?
C203 Fe2 C205 65.6(5) . . ?
C3 Fe2 C201 143.5(6) . . ?
C2 Fe2 C201 133.2(5) . . ?
C5 Fe2 C201 102.6(5) . . ?
C4 Fe2 C201 116.1(5) . . ?
C204 Fe2 C201 65.2(5) . . ?
C202 Fe2 C201 38.8(5) . . ?
C203 Fe2 C201 65.2(5) . . ?
C205 Fe2 C201 38.3(5) . . ?
C3 Fe2 Fe1 87.9(4) . . ?
C2 Fe2 Fe1 48.1(4) . . ?
C5 Fe2 Fe1 49.1(4) . . ?
C4 Fe2 Fe1 78.0(4) . . ?
C204 Fe2 Fe1 122.8(4) . . ?
C202 Fe2 Fe1 155.0(4) . . ?
C203 Fe2 Fe1 159.8(4) . . ?
C205 Fe2 Fe1 104.8(4) . . ?
C201 Fe2 Fe1 119.2(4) . . ?
O1 C1 Fe1 178.5(13) . . ?
O2 C2 Fe1 138.1(11) . . ?
O2 C2 Fe2 139.1(10) . . ?
Fe1 C2 Fe2 82.8(5) . . ?
C16 O3 C19 117.5(10) . . ?
C3 N1 C6 120.6(11) . . ?
C3 N1 C7 121.0(11) . . ?
C6 N1 C7 118.2(9) . . ?
N1 C3 C4 135.9(12) . . ?
N1 C3 Fe2 148.0(11) . . ?
C4 C3 Fe2 75.9(7) . . ?
C3 C4 C5 117.5(12) . . ?
C3 C4 Fe2 62.3(7) . . ?
C5 C4 Fe2 69.5(7) . . ?
C3 C4 H4 118.5 . . ?
C5 C4 H4 118.5 . . ?
Fe2 C4 H4 118.5 . . ?
C4 C5 C13 116.3(12) . . ?
C4 C5 Fe1 119.2(9) . . ?
C13 C5 Fe1 122.4(9) . . ?
C4 C5 Fe2 70.1(7) . . ?
C13 C5 Fe2 135.1(9) . . ?
Fe1 C5 Fe2 79.5(5) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C12 112.4(12) . . ?
N1 C7 C8 110.0(10) . . ?
C12 C7 C8 111.6(10) . . ?
N1 C7 H7 107.5 . . ?
C12 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C7 C8 C9 109.9(12) . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C8 110.8(13) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 111.8(12) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 111.2(12) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C7 C12 C11 109.9(13) . . ?
C7 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
C7 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C18 C13 C14 116.8(11) . . ?
C18 C13 C5 123.3(12) . . ?
C14 C13 C5 119.9(11) . . ?
C15 C14 C13 121.6(12) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 120.9(13) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 O3 116.6(12) . . ?
C15 C16 C17 120.0(12) . . ?
O3 C16 C17 123.3(11) . . ?
C16 C17 C18 118.4(11) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C13 C18 C17 122.4(12) . . ?
C13 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C105 C101 C102 107.5(14) . . ?
C105 C101 Fe1 70.5(8) . . ?
C102 C101 Fe1 69.1(7) . . ?
C105 C101 H101 126.3 . . ?
C102 C101 H101 126.3 . . ?
Fe1 C101 H101 126.3 . . ?
C101 C102 C103 108.6(14) . . ?
C101 C102 Fe1 72.5(8) . . ?
C103 C102 Fe1 70.1(8) . . ?
C101 C102 H102 125.7 . . ?
C103 C102 H102 125.7 . . ?
Fe1 C102 H102 125.7 . . ?
C102 C103 C104 107.7(14) . . ?
C102 C103 Fe1 70.5(8) . . ?
C104 C103 Fe1 71.1(9) . . ?
C102 C103 H103 126.1 . . ?
C104 C103 H103 126.1 . . ?
Fe1 C103 H103 126.1 . . ?
C105 C104 C103 106.3(14) . . ?
C105 C104 Fe1 71.0(8) . . ?
C103 C104 Fe1 69.6(8) . . ?
C105 C104 H104 126.8 . . ?
C103 C104 H104 126.8 . . ?
Fe1 C104 H104 126.8 . . ?
C101 C105 C104 110.0(14) . . ?
C101 C105 Fe1 71.8(7) . . ?
C104 C105 Fe1 70.0(7) . . ?
C101 C105 H105 125.0 . . ?
C104 C105 H105 125.0 . . ?
Fe1 C105 H105 125.0 . . ?
C205 C201 C202 108.5(12) . . ?
C205 C201 Fe2 70.2(7) . . ?
C202 C201 Fe2 69.6(7) . . ?
C205 C201 H201 125.7 . . ?
C202 C201 H201 125.7 . . ?
Fe2 C201 H201 125.7 . . ?
C201 C202 C203 108.0(13) . . ?
C201 C202 Fe2 71.6(8) . . ?
C203 C202 Fe2 70.4(8) . . ?
C201 C202 H202 126.0 . . ?
C203 C202 H202 126.0 . . ?
Fe2 C202 H202 126.0 . . ?
C204 C203 C202 108.0(12) . . ?
C204 C203 Fe2 70.6(8) . . ?
C202 C203 Fe2 70.3(7) . . ?
C204 C203 H203 126.0 . . ?
C202 C203 H203 126.0 . . ?
Fe2 C203 H203 126.0 . . ?
C203 C204 C205 108.0(12) . . ?
C203 C204 Fe2 70.8(7) . . ?
C205 C204 Fe2 70.5(7) . . ?
C203 C204 H204 126.0 . . ?
C205 C204 H204 126.0 . . ?
Fe2 C204 H204 126.0 . . ?
C201 C205 C204 107.4(12) . . ?
C201 C205 Fe2 71.5(7) . . ?
C204 C205 Fe2 69.6(7) . . ?
C201 C205 H205 126.3 . . ?
C204 C205 H205 126.3 . . ?
Fe2 C205 H205 126.3 . . ?
F2 C301 F3 112.5(18) . . ?
F2 C301 F1 105.3(18) . . ?
F3 C301 F1 109.2(17) . . ?
F2 C301 S1 112.2(14) . . ?
F3 C301 S1 110.3(15) . . ?
F1 C301 S1 107.0(14) . . ?
O13 S1 O11 113.9(7) . . ?
O13 S1 O12 114.1(6) . . ?
O11 S1 O12 115.6(7) . . ?
O13 S1 C301 107.3(9) . . ?
O11 S1 C301 102.1(9) . . ?
O12 S1 C301 101.7(7) . . ?
Cl2 C401 Cl1 113.9(11) . . ?
Cl2 C401 H40A 108.8 . . ?
Cl1 C401 H40A 108.8 . . ?
Cl2 C401 H40B 108.8 . . ?
Cl1 C401 H40B 108.8 . . ?
H40A C401 H40B 107.7 . . ?

_refine_diff_density_max         1.534
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.150





####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2232358'
loop_
_audit_author_name
_audit_author_address
'Stefano Zacchini'
;Universita di Bologna
Italy
;
_audit_update_record             
;
2022-12-22 deposited with the CCDC.	2023-04-04 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            'C31 H34 F3 Fe2 N O6 S'
_chemical_formula_weight         717.35

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                   9.2150(14)
_cell_length_b                   25.306(4)
_cell_length_c                   13.712(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.023(5)
_cell_angle_gamma                90
_cell_volume                     3057.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.237
_cell_measurement_theta_max      28.866

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.080
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3638
_exptl_absorpt_correction_T_max  0.5635
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1816 (selected reflections only, before parameter refinement)
 R(int) =  0.0731 (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            30214
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.609
_diffrn_reflns_theta_max         25.198
_diffrn_reflns_theta_full        25.198
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             5403
_reflns_number_gt                4372
_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)+(0.0353P)²+11.9655P] 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         5403
_refine_ls_number_parameters     399
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1463
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_restrained_S_all      1.245
_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 0.35629(9) 0.38275(3) 0.40067(6) 0.0156(2) Uani 1 1 d . . . . .
Fe2 Fe 0.22750(9) 0.29692(3) 0.42016(6) 0.0140(2) Uani 1 1 d . . . . .
C1 C 0.3144(6) 0.4271(2) 0.4866(5) 0.0219(13) Uani 1 1 d . . . . .
C2 C 0.4045(6) 0.3313(2) 0.5082(4) 0.0198(13) Uani 1 1 d . . . . .
O1 O 0.2943(5) 0.45761(17) 0.5422(4) 0.0337(11) Uani 1 1 d . . . . .
O2 O 0.4942(4) 0.32403(16) 0.5864(3) 0.0249(10) Uani 1 1 d . . . . .
O3 O -0.2920(5) 0.45194(17) 0.7267(4) 0.0330(11) Uani 1 1 d . . . . .
N1 N 0.1143(5) 0.32749(18) 0.5971(3) 0.0175(10) Uani 1 1 d . . . . .
C3 C 0.1333(6) 0.3278(2) 0.5072(4) 0.0170(12) Uani 1 1 d . . . . .
C4 C 0.0547(6) 0.3493(2) 0.4122(4) 0.0157(12) Uani 1 1 d . . . . .
H4 H -0.0512 0.3365 0.3800 0.019 Uiso 1 1 calc R U . . .
C5 C 0.1410(6) 0.3643(2) 0.3452(4) 0.0160(12) Uani 1 1 d . . . . .
C6 C 0.2057(7) 0.2912(2) 0.6753(4) 0.0229(13) Uani 1 1 d . . . . .
H6A H 0.1441 0.2605 0.6814 0.034 Uiso 1 1 calc R U . . .
H6B H 0.2395 0.3096 0.7410 0.034 Uiso 1 1 calc R U . . .
H6C H 0.2944 0.2794 0.6555 0.034 Uiso 1 1 calc R U . . .
C7 C 0.0033(6) 0.3597(2) 0.6256(4) 0.0182(12) Uani 1 1 d . . . . .
C8 C -0.0896(7) 0.3361(2) 0.6749(4) 0.0229(13) Uani 1 1 d . . . . .
H8 H -0.0851 0.2990 0.6852 0.027 Uiso 1 1 calc R U . . .
C9 C -0.1899(7) 0.3662(2) 0.7096(4) 0.0223(13) Uani 1 1 d . . . . .
H9 H -0.2534 0.3497 0.7442 0.027 Uiso 1 1 calc R U . . .
C10 C -0.1974(6) 0.4198(2) 0.6941(4) 0.0213(13) Uani 1 1 d . . . . .
C11 C -0.1087(7) 0.4430(2) 0.6410(5) 0.0259(14) Uani 1 1 d . . . . .
H11 H -0.1169 0.4799 0.6279 0.031 Uiso 1 1 calc R U . . .
C12 C -0.0077(7) 0.4133(2) 0.6063(5) 0.0244(14) Uani 1 1 d . . . . .
H12 H 0.0533 0.4296 0.5697 0.029 Uiso 1 1 calc R U . . .
C13 C -0.3877(7) 0.4277(3) 0.7805(5) 0.0312(15) Uani 1 1 d . . . . .
H13A H -0.4538 0.4015 0.7363 0.047 Uiso 1 1 calc R U . . .
H13B H -0.4499 0.4548 0.7999 0.047 Uiso 1 1 calc R U . . .
H13C H -0.3243 0.4101 0.8420 0.047 Uiso 1 1 calc R U . . .
C14 C 0.0519(6) 0.3701(2) 0.2344(4) 0.0193(12) Uani 1 1 d . . . . .
H14A H -0.0266 0.3421 0.2172 0.023 Uiso 1 1 calc R U . . .
H14B H 0.1214 0.3639 0.1926 0.023 Uiso 1 1 calc R U . . .
C15 C -0.0257(6) 0.4233(2) 0.2042(4) 0.0205(13) Uani 1 1 d . . . . .
H15 H 0.0521 0.4516 0.2294 0.025 Uiso 1 1 calc R U . . .
C16 C -0.1543(7) 0.4332(3) 0.2506(5) 0.0312(15) Uani 1 1 d . . . . .
H16A H -0.2255 0.4030 0.2343 0.037 Uiso 1 1 calc R U . . .
H16B H -0.1118 0.4349 0.3258 0.037 Uiso 1 1 calc R U . . .
C17 C -0.2415(8) 0.4838(3) 0.2130(6) 0.0372(17) Uani 1 1 d . . . . .
H17A H -0.3284 0.4866 0.2414 0.045 Uiso 1 1 calc R U . . .
H17B H -0.1745 0.5146 0.2369 0.045 Uiso 1 1 calc R U . . .
C18 C -0.2989(8) 0.4842(3) 0.0981(6) 0.0429(19) Uani 1 1 d . . . . .
H18A H -0.3536 0.5177 0.0746 0.052 Uiso 1 1 calc R U . . .
H18B H -0.3709 0.4546 0.0742 0.052 Uiso 1 1 calc R U . . .
C19 C -0.1676(8) 0.4788(3) 0.0531(5) 0.0394(18) Uani 1 1 d . . . . .
H19A H -0.0974 0.5090 0.0751 0.047 Uiso 1 1 calc R U . . .
H19B H -0.2065 0.4794 -0.0223 0.047 Uiso 1 1 calc R U . . .
C20 C -0.0826(8) 0.4272(3) 0.0882(5) 0.0332(16) Uani 1 1 d . . . . .
H20A H -0.1509 0.3970 0.0610 0.040 Uiso 1 1 calc R U . . .
H20B H 0.0048 0.4249 0.0602 0.040 Uiso 1 1 calc R U . . .
C101 C 0.4361(7) 0.3634(2) 0.2741(4) 0.0226(13) Uani 1 1 d . . . . .
H101 H 0.3959 0.3348 0.2231 0.027 Uiso 1 1 calc R U . . .
C102 C 0.5562(6) 0.3585(2) 0.3661(5) 0.0208(13) Uani 1 1 d . . . . .
H102 H 0.6158 0.3257 0.3914 0.025 Uiso 1 1 calc R U . . .
C103 C 0.5798(6) 0.4078(2) 0.4136(5) 0.0248(14) Uani 1 1 d . . . . .
H103 H 0.6598 0.4166 0.4784 0.030 Uiso 1 1 calc R U . . .
C104 C 0.4734(7) 0.4435(2) 0.3527(5) 0.0250(14) Uani 1 1 d . . . . .
H104 H 0.4658 0.4821 0.3660 0.030 Uiso 1 1 calc R U . . .
C105 C 0.3868(6) 0.4156(2) 0.2664(4) 0.0209(13) Uani 1 1 d . . . . .
H105 H 0.3050 0.4310 0.2084 0.025 Uiso 1 1 calc R U . . .
C201 C 0.2097(7) 0.2481(2) 0.2939(4) 0.0233(14) Uani 1 1 d . . . . .
H201 H 0.1877 0.2596 0.2212 0.028 Uiso 1 1 calc R U . . .
C202 C 0.3545(7) 0.2421(2) 0.3654(5) 0.0236(14) Uani 1 1 d . . . . .
H202 H 0.4540 0.2491 0.3524 0.028 Uiso 1 1 calc R U . . .
C203 C 0.3343(7) 0.2238(2) 0.4571(5) 0.0220(13) Uani 1 1 d . . . . .
H203 H 0.4175 0.2157 0.5207 0.026 Uiso 1 1 calc R U . . .
C204 C 0.1791(7) 0.2181(2) 0.4447(5) 0.0258(14) Uani 1 1 d . . . . .
H204 H 0.1318 0.2049 0.4970 0.031 Uiso 1 1 calc R U . . .
C205 C 0.1020(7) 0.2334(2) 0.3443(5) 0.0236(14) Uani 1 1 d . U . . .
H205 H -0.0106 0.2329 0.3130 0.028 Uiso 1 1 calc R U . . .
C301 C 0.7821(8) 0.1413(3) 0.4567(5) 0.0297(15) Uani 1 1 d . . . . .
F1 F 0.8834(5) 0.13467(15) 0.4057(3) 0.0419(10) Uani 1 1 d . . . . .
F2 F 0.8103(5) 0.10594(15) 0.5310(3) 0.0445(11) Uani 1 1 d . . . . .
F3 F 0.6467(5) 0.13128(17) 0.3939(3) 0.0502(12) Uani 1 1 d . . . . .
S1 S 0.79086(16) 0.20867(6) 0.50739(11) 0.0217(3) Uani 1 1 d . . . . .
O11 O 0.9429(5) 0.21198(18) 0.5731(3) 0.0310(10) Uani 1 1 d . . . . .
O12 O 0.7594(5) 0.24099(18) 0.4180(3) 0.0357(11) Uani 1 1 d . . . . .
O13 O 0.6785(5) 0.2080(2) 0.5601(3) 0.0380(12) 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 1.750(6) . ?
Fe1 C2 1.919(6) . ?
Fe1 C5 1.962(6) . ?
Fe1 C104 2.092(6) . ?
Fe1 C103 2.113(6) . ?
Fe1 C105 2.113(6) . ?
Fe1 C102 2.123(5) . ?
Fe1 C101 2.131(6) . ?
Fe1 Fe2 2.5266(11) . ?
Fe2 C3 1.843(6) . ?
Fe2 C2 1.929(6) . ?
Fe2 C5 2.030(5) . ?
Fe2 C4 2.050(5) . ?
Fe2 C205 2.074(5) . ?
Fe2 C203 2.086(6) . ?
Fe2 C202 2.090(6) . ?
Fe2 C204 2.092(6) . ?
Fe2 C201 2.094(5) . ?
C1 O1 1.138(7) . ?
C2 O2 1.161(7) . ?
O3 C10 1.361(7) . ?
O3 C13 1.443(7) . ?
N1 C3 1.295(7) . ?
N1 C7 1.448(7) . ?
N1 C6 1.474(7) . ?
C3 C4 1.401(8) . ?
C4 C5 1.430(8) . ?
C4 H4 1.0000 . ?
C5 C14 1.508(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.373(8) . ?
C7 C12 1.380(8) . ?
C8 C9 1.385(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(8) . ?
C11 C12 1.385(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.524(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.520(8) . ?
C15 C20 1.526(8) . ?
C15 H15 1.0000 . ?
C16 C17 1.520(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.508(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.516(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.527(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C101 C105 1.391(8) . ?
C101 C102 1.420(8) . ?
C101 H101 1.0000 . ?
C102 C103 1.394(8) . ?
C102 H102 1.0000 . ?
C103 C104 1.411(9) . ?
C103 H103 1.0000 . ?
C104 C105 1.407(8) . ?
C104 H104 1.0000 . ?
C105 H105 1.0000 . ?
C201 C202 1.414(9) . ?
C201 C205 1.415(8) . ?
C201 H201 1.0000 . ?
C202 C203 1.403(9) . ?
C202 H202 1.0000 . ?
C203 C204 1.397(8) . ?
C203 H203 1.0000 . ?
C204 C205 1.405(9) . ?
C204 H204 1.0000 . ?
C205 H205 1.0000 . ?
C301 F3 1.316(7) . ?
C301 F2 1.323(7) . ?
C301 F1 1.332(7) . ?
C301 S1 1.834(7) . ?
S1 O13 1.426(5) . ?
S1 O11 1.429(4) . ?
S1 O12 1.431(5) . ?

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 C2 88.0(3) . . ?
C1 Fe1 C5 90.9(2) . . ?
C2 Fe1 C5 96.7(2) . . ?
C1 Fe1 C104 88.6(3) . . ?
C2 Fe1 C104 135.7(2) . . ?
C5 Fe1 C104 127.6(2) . . ?
C1 Fe1 C103 98.8(3) . . ?
C2 Fe1 C103 98.0(2) . . ?
C5 Fe1 C103 162.6(2) . . ?
C104 Fe1 C103 39.2(2) . . ?
C1 Fe1 C105 116.5(3) . . ?
C2 Fe1 C105 151.3(2) . . ?
C5 Fe1 C105 97.7(2) . . ?
C104 Fe1 C105 39.1(2) . . ?
C103 Fe1 C105 65.1(2) . . ?
C1 Fe1 C102 135.4(2) . . ?
C2 Fe1 C102 87.4(2) . . ?
C5 Fe1 C102 133.7(2) . . ?
C104 Fe1 C102 65.2(2) . . ?
C103 Fe1 C102 38.4(2) . . ?
C105 Fe1 C102 64.8(2) . . ?
C1 Fe1 C101 153.1(3) . . ?
C2 Fe1 C101 114.4(2) . . ?
C5 Fe1 C101 100.4(2) . . ?
C104 Fe1 C101 65.1(2) . . ?
C103 Fe1 C101 65.0(2) . . ?
C105 Fe1 C101 38.3(2) . . ?
C102 Fe1 C101 39.0(2) . . ?
C1 Fe1 Fe2 106.11(19) . . ?
C2 Fe1 Fe2 49.14(17) . . ?
C5 Fe1 Fe2 51.92(15) . . ?
C104 Fe1 Fe2 165.12(18) . . ?
C103 Fe1 Fe2 136.55(18) . . ?
C105 Fe1 Fe2 128.11(17) . . ?
C102 Fe1 Fe2 103.94(16) . . ?
C101 Fe1 Fe2 100.00(16) . . ?
C3 Fe2 C2 82.8(2) . . ?
C3 Fe2 C5 77.4(2) . . ?
C2 Fe2 C5 94.2(2) . . ?
C3 Fe2 C4 41.8(2) . . ?
C2 Fe2 C4 104.0(2) . . ?
C5 Fe2 C4 41.0(2) . . ?
C3 Fe2 C205 110.8(2) . . ?
C2 Fe2 C205 155.3(2) . . ?
C5 Fe2 C205 108.6(2) . . ?
C4 Fe2 C205 99.4(2) . . ?
C3 Fe2 C203 119.8(2) . . ?
C2 Fe2 C203 89.8(2) . . ?
C5 Fe2 C203 162.8(2) . . ?
C4 Fe2 C203 152.9(2) . . ?
C205 Fe2 C203 65.7(2) . . ?
C3 Fe2 C202 159.0(2) . . ?
C2 Fe2 C202 93.7(2) . . ?
C5 Fe2 C202 123.6(2) . . ?
C4 Fe2 C202 156.6(2) . . ?
C205 Fe2 C202 66.1(2) . . ?
C203 Fe2 C202 39.2(2) . . ?
C3 Fe2 C204 97.9(2) . . ?
C2 Fe2 C204 120.7(2) . . ?
C5 Fe2 C204 144.2(2) . . ?
C4 Fe2 C204 115.2(2) . . ?
C205 Fe2 C204 39.4(2) . . ?
C203 Fe2 C204 39.1(2) . . ?
C202 Fe2 C204 66.0(2) . . ?
C3 Fe2 C201 148.0(2) . . ?
C2 Fe2 C201 129.1(2) . . ?
C5 Fe2 C201 98.8(2) . . ?
C4 Fe2 C201 117.8(2) . . ?
C205 Fe2 C201 39.7(2) . . ?
C203 Fe2 C201 66.1(2) . . ?
C202 Fe2 C201 39.5(2) . . ?
C204 Fe2 C201 66.5(2) . . ?
C3 Fe2 Fe1 91.63(17) . . ?
C2 Fe2 Fe1 48.80(18) . . ?
C5 Fe2 Fe1 49.56(16) . . ?
C4 Fe2 Fe1 79.63(16) . . ?
C205 Fe2 Fe1 145.47(18) . . ?
C203 Fe2 Fe1 125.80(17) . . ?
C202 Fe2 Fe1 101.68(17) . . ?
C204 Fe2 Fe1 164.88(18) . . ?
C201 Fe2 Fe1 110.21(17) . . ?
O1 C1 Fe1 176.1(5) . . ?
O2 C2 Fe1 139.4(5) . . ?
O2 C2 Fe2 138.5(5) . . ?
Fe1 C2 Fe2 82.1(2) . . ?
C10 O3 C13 117.4(5) . . ?
C3 N1 C7 123.8(5) . . ?
C3 N1 C6 119.3(5) . . ?
C7 N1 C6 116.9(4) . . ?
N1 C3 C4 135.3(5) . . ?
N1 C3 Fe2 146.5(5) . . ?
C4 C3 Fe2 77.0(3) . . ?
C3 C4 C5 117.8(5) . . ?
C3 C4 Fe2 61.2(3) . . ?
C5 C4 Fe2 68.7(3) . . ?
C3 C4 H4 117.2 . . ?
C5 C4 H4 117.2 . . ?
Fe2 C4 H4 117.2 . . ?
C4 C5 C14 115.6(5) . . ?
C4 C5 Fe1 120.2(4) . . ?
C14 C5 Fe1 123.9(4) . . ?
C4 C5 Fe2 70.2(3) . . ?
C14 C5 Fe2 127.5(4) . . ?
Fe1 C5 Fe2 78.52(19) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 120.0(6) . . ?
C8 C7 N1 118.7(5) . . ?
C12 C7 N1 121.3(5) . . ?
C7 C8 C9 120.4(5) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.9(6) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
O3 C10 C9 123.3(5) . . ?
O3 C10 C11 117.1(5) . . ?
C9 C10 C11 119.6(5) . . ?
C10 C11 C12 120.9(6) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 119.1(6) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 C15 115.7(5) . . ?
C5 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C5 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C14 113.1(5) . . ?
C16 C15 C20 110.7(5) . . ?
C14 C15 C20 109.3(5) . . ?
C16 C15 H15 107.8 . . ?
C14 C15 H15 107.8 . . ?
C20 C15 H15 107.8 . . ?
C17 C16 C15 113.3(5) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C18 C17 C16 110.5(6) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C19 110.3(6) . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 110.2(6) . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C15 C20 C19 111.8(5) . . ?
C15 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C15 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C105 C101 C102 107.6(5) . . ?
C105 C101 Fe1 70.2(3) . . ?
C102 C101 Fe1 70.2(3) . . ?
C105 C101 H101 126.2 . . ?
C102 C101 H101 126.2 . . ?
Fe1 C101 H101 126.2 . . ?
C103 C102 C101 108.1(5) . . ?
C103 C102 Fe1 70.4(3) . . ?
C101 C102 Fe1 70.8(3) . . ?
C103 C102 H102 125.9 . . ?
C101 C102 H102 125.9 . . ?
Fe1 C102 H102 125.9 . . ?
C102 C103 C104 108.0(5) . . ?
C102 C103 Fe1 71.2(3) . . ?
C104 C103 Fe1 69.6(3) . . ?
C102 C103 H103 126.0 . . ?
C104 C103 H103 126.0 . . ?
Fe1 C103 H103 126.0 . . ?
C105 C104 C103 107.6(5) . . ?
C105 C104 Fe1 71.3(3) . . ?
C103 C104 Fe1 71.2(3) . . ?
C105 C104 H104 126.1 . . ?
C103 C104 H104 126.1 . . ?
Fe1 C104 H104 126.1 . . ?
C101 C105 C104 108.6(5) . . ?
C101 C105 Fe1 71.5(3) . . ?
C104 C105 Fe1 69.6(3) . . ?
C101 C105 H105 125.7 . . ?
C104 C105 H105 125.7 . . ?
Fe1 C105 H105 125.7 . . ?
C202 C201 C205 106.7(5) . . ?
C202 C201 Fe2 70.1(3) . . ?
C205 C201 Fe2 69.4(3) . . ?
C202 C201 H201 126.6 . . ?
C205 C201 H201 126.6 . . ?
Fe2 C201 H201 126.6 . . ?
C203 C202 C201 108.1(5) . . ?
C203 C202 Fe2 70.2(3) . . ?
C201 C202 Fe2 70.4(3) . . ?
C203 C202 H202 125.9 . . ?
C201 C202 H202 125.9 . . ?
Fe2 C202 H202 125.9 . . ?
C204 C203 C202 108.9(5) . . ?
C204 C203 Fe2 70.7(3) . . ?
C202 C203 Fe2 70.5(3) . . ?
C204 C203 H203 125.5 . . ?
C202 C203 H203 125.5 . . ?
Fe2 C203 H203 125.5 . . ?
C203 C204 C205 107.3(6) . . ?
C203 C204 Fe2 70.3(3) . . ?
C205 C204 Fe2 69.6(3) . . ?
C203 C204 H204 126.3 . . ?
C205 C204 H204 126.3 . . ?
Fe2 C204 H204 126.3 . . ?
C204 C205 C201 108.9(5) . . ?
C204 C205 Fe2 71.0(3) . . ?
C201 C205 Fe2 70.9(3) . . ?
C204 C205 H205 125.5 . . ?
C201 C205 H205 125.5 . . ?
Fe2 C205 H205 125.5 . . ?
F3 C301 F2 108.0(5) . . ?
F3 C301 F1 107.9(5) . . ?
F2 C301 F1 108.0(5) . . ?
F3 C301 S1 110.8(5) . . ?
F2 C301 S1 111.1(4) . . ?
F1 C301 S1 110.9(4) . . ?
O13 S1 O11 113.9(3) . . ?
O13 S1 O12 116.5(3) . . ?
O11 S1 O12 114.9(3) . . ?
O13 S1 C301 102.8(3) . . ?
O11 S1 C301 102.7(3) . . ?
O12 S1 C301 103.4(3) . . ?

_refine_diff_density_max         0.939
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.110


