# 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_FO7317_3
_database_code_depnum_ccdc_archive 'CCDC 2205533'
loop_
_audit_author_name
_audit_author_address
'Helmar Goerls'
;University Jena
Germany
;
_audit_update_record             
;
2022-09-06 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H10 Fe2 O8 S2'
_chemical_formula_sum            'C10 H10 Fe2 O8 S2'
_chemical_formula_weight         434.00

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9054(2)
_cell_length_b                   12.9304(3)
_cell_length_c                   14.3840(3)
_cell_angle_alpha                67.548(1)
_cell_angle_beta                 75.695(1)
_cell_angle_gamma                72.133(1)
_cell_volume                     1602.78(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    23102
_cell_measurement_theta_min      1.754
_cell_measurement_theta_max      27.484

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.104
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    2.103
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6818
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23102
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.754
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7304
_reflns_number_gt                6376
_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       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0214P)²+2.9189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7304
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Fe1A Fe 0.70426(4) 0.97887(3) 0.15718(3) 0.01603(9) Uani 1 1 d . . . . .
Fe2A Fe 0.62005(4) 0.79388(3) 0.24682(3) 0.01658(9) Uani 1 1 d . . . . .
S1A S 0.83657(7) 0.81355(6) 0.25450(5) 0.01826(14) Uani 1 1 d . . . . .
S2A S 0.54184(7) 0.94897(5) 0.29992(5) 0.01588(13) Uani 1 1 d . . . . .
O1A O 0.9862(2) 0.8528(2) 0.47243(16) 0.0259(5) Uani 1 1 d . . . . .
O2A O 0.2596(2) 1.0356(2) 0.44252(17) 0.0269(5) Uani 1 1 d . . . . .
O3A O 0.8158(2) 1.15996(18) 0.16992(17) 0.0318(5) Uani 1 1 d . . . . .
O4A O 0.8959(2) 0.9425(2) -0.02522(16) 0.0326(5) Uani 1 1 d . . . . .
O5A O 0.4830(3) 1.1226(2) 0.02854(17) 0.0364(5) Uani 1 1 d . . . . .
O6A O 0.7609(2) 0.68862(18) 0.08794(16) 0.0292(5) Uani 1 1 d . . . . .
O7A O 0.3399(2) 0.8246(2) 0.1956(2) 0.0368(6) Uani 1 1 d . . . . .
O8A O 0.6022(3) 0.5903(2) 0.42997(19) 0.0463(7) Uani 1 1 d . . . . .
C1A C 0.8435(3) 0.8144(2) 0.3801(2) 0.0208(6) Uani 1 1 d . . . . .
H1AA H 0.750212 0.857843 0.406038 0.025 Uiso 1 1 calc R U . . .
H1AB H 0.861642 0.734415 0.428094 0.025 Uiso 1 1 calc R U . . .
C2A C 0.9618(3) 0.8698(3) 0.3734(2) 0.0220(6) Uani 1 1 d . . . . .
H2AA H 1.051309 0.835742 0.335561 0.026 Uiso 1 1 calc R U . . .
H2AB H 0.934722 0.953316 0.335628 0.026 Uiso 1 1 calc R U . . .
C3A C 0.3612(3) 1.0312(2) 0.2725(2) 0.0192(5) Uani 1 1 d . . . . .
H3AA H 0.356430 1.114455 0.251353 0.023 Uiso 1 1 calc R U . . .
H3AB H 0.341045 1.016346 0.215272 0.023 Uiso 1 1 calc R U . . .
C4A C 0.2483(3) 1.0000(2) 0.3633(2) 0.0228(6) Uani 1 1 d . . . . .
H4AA H 0.152090 1.037181 0.342406 0.027 Uiso 1 1 calc R U . . .
H4AB H 0.259003 0.915557 0.388768 0.027 Uiso 1 1 calc R U . . .
C5A C 0.7727(3) 1.0906(2) 0.1648(2) 0.0219(6) Uani 1 1 d . . . . .
C6A C 0.8248(3) 0.9553(2) 0.0460(2) 0.0211(6) Uani 1 1 d . . . . .
C7A C 0.5695(3) 1.0673(2) 0.0790(2) 0.0236(6) Uani 1 1 d . . . . .
C8A C 0.7086(3) 0.7278(2) 0.1508(2) 0.0205(6) Uani 1 1 d . . . . .
C9A C 0.4506(3) 0.8131(2) 0.2142(2) 0.0235(6) Uani 1 1 d . . . . .
C10A C 0.6074(3) 0.6699(2) 0.3601(2) 0.0270(6) Uani 1 1 d . . . . .
Fe1B Fe 0.77168(4) 0.59028(3) 0.86282(3) 0.01560(9) Uani 1 1 d . . . . .
Fe2B Fe 0.75735(4) 0.46374(3) 0.77073(3) 0.01733(9) Uani 1 1 d . . . . .
S1B S 0.70988(7) 0.65848(5) 0.70614(5) 0.01716(13) Uani 1 1 d . . . . .
S2B S 0.96539(7) 0.48989(6) 0.78514(5) 0.01989(14) Uani 1 1 d . . . . .
O1B O 0.3497(2) 0.8444(2) 0.58690(18) 0.0375(6) Uani 1 1 d . . . . .
O2B O 1.2000(3) 0.7086(2) 0.58134(18) 0.0359(6) Uani 1 1 d . . . . .
O3B O 0.8756(2) 0.78092(18) 0.86325(17) 0.0299(5) Uani 1 1 d . . . . .
O4B O 0.4717(2) 0.64804(19) 0.95482(16) 0.0313(5) Uani 1 1 d . . . . .
O5B O 0.8507(3) 0.42260(19) 1.05898(16) 0.0337(5) Uani 1 1 d . . . . .
O6B O 0.8274(2) 0.23550(17) 0.92624(16) 0.0306(5) Uani 1 1 d . . . . .
O7B O 0.4544(3) 0.4604(2) 0.8110(2) 0.0416(6) Uani 1 1 d . . . . .
O8B O 0.8469(3) 0.4029(2) 0.58351(19) 0.0527(8) Uani 1 1 d . . . . .
C1B C 0.5205(3) 0.7307(2) 0.7018(2) 0.0197(5) Uani 1 1 d . . . . .
H1BA H 0.460573 0.674678 0.740702 0.024 Uiso 1 1 calc R U . . .
H1BB H 0.493674 0.791982 0.732807 0.024 Uiso 1 1 calc R U . . .
C2B C 0.4956(3) 0.7817(3) 0.5936(2) 0.0395(9) Uani 1 1 d . . . . .
H2BA H 0.560121 0.834023 0.554186 0.047 Uiso 1 1 calc R U . . .
H2BB H 0.518014 0.719680 0.564009 0.047 Uiso 1 1 calc R U . . .
C3B C 1.0455(3) 0.5764(3) 0.6625(2) 0.0261(6) Uani 1 1 d . . . . .
H3BA H 1.107644 0.525181 0.624341 0.031 Uiso 1 1 calc R U . . .
H3BB H 0.968724 0.629595 0.622213 0.031 Uiso 1 1 calc R U . . .
C4B C 1.1330(4) 0.6449(3) 0.6763(2) 0.0369(8) Uani 1 1 d . . . . .
H4BA H 1.069977 0.698426 0.711975 0.044 Uiso 1 1 calc R U . . .
H4BB H 1.207149 0.591923 0.719075 0.044 Uiso 1 1 calc R U . . .
C5B C 0.8348(3) 0.7073(2) 0.8639(2) 0.0214(6) Uani 1 1 d . . . . .
C6B C 0.5895(3) 0.6266(2) 0.9195(2) 0.0223(6) Uani 1 1 d . . . . .
C7B C 0.8213(3) 0.4871(2) 0.9830(2) 0.0230(6) Uani 1 1 d . . . . .
C8B C 0.8008(3) 0.3235(2) 0.8657(2) 0.0226(6) Uani 1 1 d . . . . .
C9B C 0.5723(4) 0.4618(2) 0.7951(2) 0.0262(6) Uani 1 1 d . . . . .
C10B C 0.8104(4) 0.4256(3) 0.6561(2) 0.0305(7) Uani 1 1 d . . . . .
H1OA H 0.922(4) 0.882(3) 0.499(3) 0.039(12) Uiso 1 1 d . . . . .
H2OA H 0.292(4) 0.980(3) 0.484(3) 0.032(10) Uiso 1 1 d . . . . .
H1OB H 0.308(5) 0.797(4) 0.588(3) 0.051(13) Uiso 1 1 d . . . . .
H2OB H 1.142(5) 0.750(4) 0.546(4) 0.063(15) Uiso 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
Fe1A C7A 1.782(3) . ?
Fe1A C6A 1.812(3) . ?
Fe1A C5A 1.822(3) . ?
Fe1A S2A 2.2575(7) . ?
Fe1A S1A 2.2691(7) . ?
Fe1A Fe2A 2.5332(5) . ?
Fe2A C9A 1.773(3) . ?
Fe2A C8A 1.802(3) . ?
Fe2A C10A 1.808(3) . ?
Fe2A S2A 2.2648(7) . ?
Fe2A S1A 2.2693(8) . ?
S1A C1A 1.829(3) . ?
S2A C3A 1.830(3) . ?
O1A C2A 1.426(3) . ?
O1A H1OA 0.74(4) . ?
O2A C4A 1.421(3) . ?
O2A H2OA 0.78(4) . ?
O3A C5A 1.137(3) . ?
O4A C6A 1.129(3) . ?
O5A C7A 1.143(4) . ?
O6A C8A 1.141(3) . ?
O7A C9A 1.145(4) . ?
O8A C10A 1.135(4) . ?
C1A C2A 1.518(4) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.506(4) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
Fe1B C6B 1.785(3) . ?
Fe1B C7B 1.807(3) . ?
Fe1B C5B 1.812(3) . ?
Fe1B S1B 2.2503(7) . ?
Fe1B S2B 2.2661(8) . ?
Fe1B Fe2B 2.5184(5) . ?
Fe2B C9B 1.786(3) . ?
Fe2B C8B 1.805(3) . ?
Fe2B C10B 1.809(3) . ?
Fe2B S2B 2.2574(8) . ?
Fe2B S1B 2.2644(7) . ?
S1B C1B 1.826(3) . ?
S2B C3B 1.827(3) . ?
O1B C2B 1.430(4) . ?
O1B H1OB 0.83(4) . ?
O2B C4B 1.419(4) . ?
O2B H2OB 0.79(5) . ?
O3B C5B 1.139(3) . ?
O4B C6B 1.146(4) . ?
O5B C7B 1.135(3) . ?
O6B C8B 1.139(3) . ?
O7B C9B 1.137(4) . ?
O8B C10B 1.135(4) . ?
C1B C2B 1.490(4) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.504(4) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 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
C7A Fe1A C6A 89.51(13) . . ?
C7A Fe1A C5A 99.33(13) . . ?
C6A Fe1A C5A 98.23(12) . . ?
C7A Fe1A S2A 92.51(9) . . ?
C6A Fe1A S2A 159.84(9) . . ?
C5A Fe1A S2A 101.22(9) . . ?
C7A Fe1A S1A 157.24(10) . . ?
C6A Fe1A S1A 88.48(9) . . ?
C5A Fe1A S1A 103.40(9) . . ?
S2A Fe1A S1A 81.95(3) . . ?
C7A Fe1A Fe2A 102.64(10) . . ?
C6A Fe1A Fe2A 103.94(9) . . ?
C5A Fe1A Fe2A 148.70(9) . . ?
S2A Fe1A Fe2A 56.07(2) . . ?
S1A Fe1A Fe2A 56.07(2) . . ?
C9A Fe2A C8A 90.66(13) . . ?
C9A Fe2A C10A 96.33(14) . . ?
C8A Fe2A C10A 102.00(13) . . ?
C9A Fe2A S2A 92.36(9) . . ?
C8A Fe2A S2A 151.35(9) . . ?
C10A Fe2A S2A 105.96(10) . . ?
C9A Fe2A S1A 164.98(10) . . ?
C8A Fe2A S1A 88.06(9) . . ?
C10A Fe2A S1A 98.58(10) . . ?
S2A Fe2A S1A 81.78(3) . . ?
C9A Fe2A Fe1A 109.28(9) . . ?
C8A Fe2A Fe1A 96.45(9) . . ?
C10A Fe2A Fe1A 148.15(10) . . ?
S2A Fe2A Fe1A 55.80(2) . . ?
S1A Fe2A Fe1A 56.07(2) . . ?
C1A S1A Fe1A 114.10(10) . . ?
C1A S1A Fe2A 111.14(9) . . ?
Fe1A S1A Fe2A 67.86(2) . . ?
C3A S2A Fe1A 111.10(9) . . ?
C3A S2A Fe2A 112.85(9) . . ?
Fe1A S2A Fe2A 68.13(2) . . ?
C2A O1A H1OA 110(3) . . ?
C4A O2A H2OA 106(3) . . ?
C2A C1A S1A 109.97(19) . . ?
C2A C1A H1AA 109.7 . . ?
S1A C1A H1AA 109.7 . . ?
C2A C1A H1AB 109.7 . . ?
S1A C1A H1AB 109.7 . . ?
H1AA C1A H1AB 108.2 . . ?
O1A C2A C1A 110.7(2) . . ?
O1A C2A H2AA 109.5 . . ?
C1A C2A H2AA 109.5 . . ?
O1A C2A H2AB 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 108.1 . . ?
C4A C3A S2A 112.09(19) . . ?
C4A C3A H3AA 109.2 . . ?
S2A C3A H3AA 109.2 . . ?
C4A C3A H3AB 109.2 . . ?
S2A C3A H3AB 109.2 . . ?
H3AA C3A H3AB 107.9 . . ?
O2A C4A C3A 111.4(2) . . ?
O2A C4A H4AA 109.3 . . ?
C3A C4A H4AA 109.3 . . ?
O2A C4A H4AB 109.3 . . ?
C3A C4A H4AB 109.3 . . ?
H4AA C4A H4AB 108.0 . . ?
O3A C5A Fe1A 179.6(3) . . ?
O4A C6A Fe1A 177.5(3) . . ?
O5A C7A Fe1A 178.9(3) . . ?
O6A C8A Fe2A 177.5(3) . . ?
O7A C9A Fe2A 178.4(3) . . ?
O8A C10A Fe2A 178.2(3) . . ?
C6B Fe1B C7B 91.29(13) . . ?
C6B Fe1B C5B 99.97(13) . . ?
C7B Fe1B C5B 97.94(13) . . ?
C6B Fe1B S1B 92.03(9) . . ?
C7B Fe1B S1B 158.93(9) . . ?
C5B Fe1B S1B 101.97(9) . . ?
C6B Fe1B S2B 156.40(9) . . ?
C7B Fe1B S2B 87.78(9) . . ?
C5B Fe1B S2B 103.51(9) . . ?
S1B Fe1B S2B 80.94(3) . . ?
C6B Fe1B Fe2B 101.42(9) . . ?
C7B Fe1B Fe2B 102.60(9) . . ?
C5B Fe1B Fe2B 149.82(9) . . ?
S1B Fe1B Fe2B 56.36(2) . . ?
S2B Fe1B Fe2B 56.01(2) . . ?
C9B Fe2B C8B 91.52(13) . . ?
C9B Fe2B C10B 99.15(15) . . ?
C8B Fe2B C10B 100.61(13) . . ?
C9B Fe2B S2B 160.18(10) . . ?
C8B Fe2B S2B 87.11(10) . . ?
C10B Fe2B S2B 100.54(11) . . ?
C9B Fe2B S1B 93.02(9) . . ?
C8B Fe2B S1B 156.33(9) . . ?
C10B Fe2B S1B 101.56(10) . . ?
S2B Fe2B S1B 80.82(3) . . ?
C9B Fe2B Fe1B 104.69(10) . . ?
C8B Fe2B Fe1B 100.58(9) . . ?
C10B Fe2B Fe1B 147.45(11) . . ?
S2B Fe2B Fe1B 56.33(2) . . ?
S1B Fe2B Fe1B 55.83(2) . . ?
C1B S1B Fe1B 113.82(9) . . ?
C1B S1B Fe2B 115.10(9) . . ?
Fe1B S1B Fe2B 67.81(2) . . ?
C3B S2B Fe2B 110.46(10) . . ?
C3B S2B Fe1B 114.63(10) . . ?
Fe2B S2B Fe1B 67.66(2) . . ?
C2B O1B H1OB 104(3) . . ?
C4B O2B H2OB 111(3) . . ?
C2B C1B S1B 108.9(2) . . ?
C2B C1B H1BA 109.9 . . ?
S1B C1B H1BA 109.9 . . ?
C2B C1B H1BB 109.9 . . ?
S1B C1B H1BB 109.9 . . ?
H1BA C1B H1BB 108.3 . . ?
O1B C2B C1B 110.4(3) . . ?
O1B C2B H2BA 109.6 . . ?
C1B C2B H2BA 109.6 . . ?
O1B C2B H2BB 109.6 . . ?
C1B C2B H2BB 109.6 . . ?
H2BA C2B H2BB 108.1 . . ?
C4B C3B S2B 111.1(2) . . ?
C4B C3B H3BA 109.4 . . ?
S2B C3B H3BA 109.4 . . ?
C4B C3B H3BB 109.4 . . ?
S2B C3B H3BB 109.4 . . ?
H3BA C3B H3BB 108.0 . . ?
O2B C4B C3B 111.2(3) . . ?
O2B C4B H4BA 109.4 . . ?
C3B C4B H4BA 109.4 . . ?
O2B C4B H4BB 109.4 . . ?
C3B C4B H4BB 109.4 . . ?
H4BA C4B H4BB 108.0 . . ?
O3B C5B Fe1B 179.0(3) . . ?
O4B C6B Fe1B 178.2(3) . . ?
O5B C7B Fe1B 179.1(3) . . ?
O6B C8B Fe2B 179.4(3) . . ?
O7B C9B Fe2B 179.7(3) . . ?
O8B C10B Fe2B 178.1(3) . . ?

_refine_diff_density_max         0.638
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.095



