# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_ib122-b-150k
_database_code_depnum_ccdc_archive 'CCDC 2451917'
loop_
_audit_author_name
_audit_author_address
'Lucile Chatelain'
;Universite Bretagne Occidentale
France
;
_audit_update_record             
;
2025-05-16 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2024-06-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H10 B F10 Fe2 N O6 S2), 5(C7 H8)'
_chemical_formula_sum            'C91 H60 B2 F20 Fe4 N2 O12 S4'
_chemical_formula_weight         2126.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H26 B1 F10 Fe2 N1 O6 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.7611(4)
_cell_length_b                   31.1858(12)
_cell_length_c                   12.1671(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.854(3)
_cell_angle_gamma                90
_cell_volume                     4460.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8584
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.3890
_cell_measurement_theta_min      2.4290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2148
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1237
-5 -4 -1 0.2283
0 1 0 0.1089
0 5 -4 0.1382
-1 1 0 0.2534
1 2 5 0.0892
5 2 -2 0.2260
5 1 2 0.2058
0 -4 -5 0.1454
0 -5 2 0.1360
0 5 -1 0.1042

_exptl_crystal_size_max          0.549
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.233
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 -0.9984 0.0002 -0.0086 -0.0135 -0.0161
-5.0039 -4.0022 -1.0031 -0.0440 -0.2887 0.1370
0.0001 0.9984 -0.0002 0.0086 0.0135 0.0161
0.0006 4.9965 -4.0005 -0.1690 0.0898 0.1752
-1.0006 0.9964 -0.0009 0.0173 -0.0345 0.0516
1.0009 1.9931 5.0001 0.2736 0.0473 -0.1218
5.0037 2.0088 -1.9963 -0.1322 0.2783 -0.0981
5.0036 1.0059 2.0036 0.0712 0.2426 -0.2090
-0.0005 -3.9879 -4.9990 -0.2995 -0.0262 0.0541
-0.0006 -4.9942 2.0007 0.0630 -0.0787 -0.1278
0.0006 4.9931 -1.0007 -0.0100 0.0731 0.1042

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18560
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.378
_diffrn_reflns_theta_min         1.797
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_detector_type            'Sapphire2, large Be window'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  67.00   0.50   15.00    --  -17.09  19.00-120.00  218
  2  ω    -25.00  58.00   0.50   15.00    --   17.95 -99.00   0.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0087416000
_diffrn_orient_matrix_UB_12      0.0086338000
_diffrn_orient_matrix_UB_13      0.0530180000
_diffrn_orient_matrix_UB_21      0.0479844000
_diffrn_orient_matrix_UB_22      0.0135237000
_diffrn_orient_matrix_UB_23      -0.0055439000
_diffrn_orient_matrix_UB_31      -0.0355237000
_diffrn_orient_matrix_UB_32      0.0161212000
_diffrn_orient_matrix_UB_33      -0.0236702000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7605
_reflns_number_total             10114
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         10114
_refine_ls_number_restraints     418
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+0.4383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1282
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C50-C51
 1.51 with sigma of 0.02
 C51-C56 = C51-C52 = C55-C54
 1.39 with sigma of 0.02
 C56-C55 = C54-C53 = C53-C52
 1.38 with sigma of 0.02
 C43-C44
 1.51 with sigma of 0.02
 C44-C49 = C44-C45 = C48-C47
 1.39 with sigma of 0.02
 C49-C48 = C47-C46 = C46-C45
 1.38 with sigma of 0.02
 C29-C30
 1.51 with sigma of 0.02
 C30-C35 = C30-C31 = C34-C33
 1.39 with sigma of 0.02
 C35-C34 = C33-C32 = C32-C31
 1.38 with sigma of 0.02
 C30-C35
 1.39 with sigma of 0.02
 C35-C30 = C31-C32 = C33-C34
 1.41 with sigma of 0.02
 C50-C56 = C50-C52
 2.52 with sigma of 0.04
 C51-C55
 2.42 with sigma of 0.04
 C51-C53
 2.41 with sigma of 0.04
 C56-C54
 2.39 with sigma of 0.04
 C55-C53 = C54-C52
 2.4 with sigma of 0.04
 C43-C49 = C43-C45
 2.52 with sigma of 0.04
 C44-C48
 2.42 with sigma of 0.04
 C44-C46
 2.41 with sigma of 0.04
 C49-C47
 2.39 with sigma of 0.04
 C48-C46 = C47-C45
 2.4 with sigma of 0.04
 C29-C35 = C29-C31
 2.52 with sigma of 0.04
 C30-C34
 2.42 with sigma of 0.04
 C30-C32
 2.41 with sigma of 0.04
 C35-C33
 2.39 with sigma of 0.04
 C34-C32 = C33-C31
 2.4 with sigma of 0.04
 C51-C56 \\sim C56-C55 \\sim C55-C54 \\sim C54-C53 \\sim C53-C52 \\sim C52-C51
 with sigma of 0.02
 C51-C53 \\sim C51-C55 \\sim C52-C54 \\sim C56-C52 \\sim C55-C53 \\sim C56-C54
 with sigma of 0.04
 C50-C52 \\sim C50-C56
 with sigma of 0.04
 C44-C49 \\sim C49-C48 \\sim C48-C47 \\sim C47-C46 \\sim C46-C45 \\sim C45-C44
 with sigma of 0.02
 C44-C46 \\sim C44-C48 \\sim C45-C47 \\sim C49-C45 \\sim C48-C46 \\sim C49-C47
 with sigma of 0.04
 C43-C45 \\sim C43-C49
 with sigma of 0.04
 C30-C35 \\sim C35-C34 \\sim C34-C33 \\sim C33-C32 \\sim C32-C31 \\sim C31-C30
 with sigma of 0.02
 C30-C32 \\sim C30-C34 \\sim C31-C33 \\sim C35-C31 \\sim C34-C32 \\sim C35-C33
 with sigma of 0.04
 C29-C31 \\sim C29-C35
 with sigma of 0.04
2. Restrained planarity
 C50, C51, C52, C53, C54, C55, C56
 with sigma of 0.1
 C43, C44, C45, C46, C47, C48, C49
 with sigma of 0.1
 C29, C30, C31, C32, C33, C34, C35
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C29) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 C50, C51, C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43, C44, C45, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C30, C31, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(C45)=Sof(H45)=Sof(C46)=
 Sof(H46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=1-FVAR(1)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C51)=Sof(C52)=Sof(H52)=Sof(C53)=
 Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=FVAR(1)
 Fixed Sof: C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C30(0.5) C31(0.5) H31(0.5)
 C32(0.5) H32(0.5) C33(0.5) H33(0.5) C34(0.5) H34(0.5) C35(0.5) H35(0.5)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8)
6.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C38(H38), C39(H39),
 C40(H40), C41(H41), C42(H42), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
  C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35)
6.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C36(H36A,H36B,H36C), C50(H50A,H50B,H50C), C43(H43A,H43B,
 H43C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.10614(3) 0.59038(2) -0.05165(3) 0.03549(12) Uani 1 1 d . . . . .
Fe2 Fe 0.00271(3) 0.60669(2) 0.11825(3) 0.03601(12) Uani 1 1 d . . . . .
S1 S 0.19283(6) 0.60151(2) 0.11374(5) 0.03333(16) Uani 1 1 d . . . . .
S2 S 0.04038(6) 0.65600(2) -0.01160(5) 0.03543(16) Uani 1 1 d . . . . .
F1 F 0.27604(12) 0.62381(5) 0.33956(12) 0.0400(4) Uani 1 1 d . . . . .
F2 F 0.39577(15) 0.58311(5) 0.49310(13) 0.0487(4) Uani 1 1 d . . . . .
F3 F 0.62611(15) 0.57775(6) 0.48529(14) 0.0581(5) Uani 1 1 d . . . . .
F4 F 0.73374(14) 0.61273(6) 0.31233(16) 0.0600(5) Uani 1 1 d . . . . .
F5 F 0.61459(13) 0.65184(6) 0.15165(13) 0.0464(4) Uani 1 1 d . . . . .
F6 F 0.32852(13) 0.72215(5) 0.29536(12) 0.0395(4) Uani 1 1 d . . . . .
F7 F 0.35691(15) 0.80735(5) 0.29119(13) 0.0493(4) Uani 1 1 d . . . . .
F8 F 0.46332(17) 0.84501(5) 0.12210(15) 0.0577(5) Uani 1 1 d . . . . .
F9 F 0.53872(15) 0.79573(5) -0.04584(14) 0.0513(4) Uani 1 1 d . . . . .
F10 F 0.51013(14) 0.71174(5) -0.04498(12) 0.0433(4) Uani 1 1 d . . . . .
O1 O 0.26371(19) 0.60577(7) -0.22901(17) 0.0512(5) Uani 1 1 d . . . . .
O2 O 0.14983(19) 0.49936(7) -0.00986(18) 0.0523(5) Uani 1 1 d . . . . .
O3 O -0.0909(2) 0.57457(8) -0.1992(2) 0.0656(7) Uani 1 1 d . . . . .
O4 O -0.0353(2) 0.65519(7) 0.32087(18) 0.0603(6) Uani 1 1 d . . . . .
O5 O -0.00697(19) 0.52169(7) 0.22053(18) 0.0542(6) Uani 1 1 d . . . . .
O6 O -0.23012(18) 0.60067(7) 0.0264(2) 0.0565(6) Uani 1 1 d . . . . .
N1 N 0.42113(18) 0.63816(7) 0.02537(17) 0.0332(5) Uani 1 1 d . . . . .
C1 C 0.2043(2) 0.60064(9) -0.1581(2) 0.0387(6) Uani 1 1 d . . . . .
C2 C 0.1325(2) 0.53470(10) -0.0297(2) 0.0417(7) Uani 1 1 d . . . . .
C3 C -0.0134(3) 0.58067(10) -0.1427(3) 0.0464(7) Uani 1 1 d . . . . .
C4 C -0.0209(2) 0.63692(10) 0.2412(2) 0.0449(7) Uani 1 1 d . . . . .
C5 C -0.0040(2) 0.55513(10) 0.1809(2) 0.0412(7) Uani 1 1 d . . . . .
C6 C -0.1404(3) 0.60337(9) 0.0643(3) 0.0443(7) Uani 1 1 d . . . . .
C7 C 0.2362(2) 0.65803(8) 0.1236(2) 0.0315(5) Uani 1 1 d . . . . .
H7 H 0.208832 0.668681 0.195573 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1732(2) 0.68425(8) 0.0348(2) 0.0321(6) Uani 1 1 d . . . . .
H8 H 0.223436 0.686232 -0.029692 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1439(2) 0.72945(8) 0.0687(2) 0.0330(6) Uani 1 1 d . . . . .
C10 C 0.1671(2) 0.76317(9) -0.0019(2) 0.0395(6) Uani 1 1 d . . . . .
H10 H 0.199270 0.757432 -0.070968 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1440(3) 0.80496(10) 0.0277(3) 0.0496(8) Uani 1 1 d . . . . .
H11 H 0.161797 0.827796 -0.020482 0.060 Uiso 1 1 calc R U . . .
C12 C 0.0954(3) 0.81365(9) 0.1261(3) 0.0480(7) Uani 1 1 d . . . . .
H12 H 0.079839 0.842456 0.146049 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0692(2) 0.78061(9) 0.1962(3) 0.0455(7) Uani 1 1 d . . . . .
H13 H 0.034335 0.786535 0.263896 0.055 Uiso 1 1 calc R U . . .
C14 C 0.0939(2) 0.73895(9) 0.1676(2) 0.0388(6) Uani 1 1 d . . . . .
H14 H 0.076347 0.716313 0.216507 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3897(2) 0.62124(8) 0.3257(2) 0.0340(6) Uani 1 1 d . . . . .
C16 C 0.4501(3) 0.60055(9) 0.4089(2) 0.0378(6) Uani 1 1 d . . . . .
C17 C 0.5661(3) 0.59766(9) 0.4044(2) 0.0425(7) Uani 1 1 d . . . . .
C18 C 0.6195(2) 0.61534(9) 0.3176(2) 0.0422(7) Uani 1 1 d . . . . .
C19 C 0.5564(2) 0.63517(9) 0.2358(2) 0.0375(6) Uani 1 1 d . . . . .
C20 C 0.4387(2) 0.63888(8) 0.2342(2) 0.0322(5) Uani 1 1 d . . . . .
C21 C 0.4125(2) 0.71273(8) 0.1234(2) 0.0311(5) Uani 1 1 d . . . . .
C22 C 0.3799(2) 0.73967(9) 0.2078(2) 0.0331(6) Uani 1 1 d . . . . .
C23 C 0.3948(2) 0.78319(9) 0.2084(2) 0.0391(6) Uani 1 1 d . . . . .
C24 C 0.4481(2) 0.80246(9) 0.1227(2) 0.0400(6) Uani 1 1 d . . . . .
C25 C 0.4852(2) 0.77750(9) 0.0383(2) 0.0384(6) Uani 1 1 d . . . . .
C26 C 0.4684(2) 0.73399(9) 0.0403(2) 0.0350(6) Uani 1 1 d . . . . .
C27 C 0.4597(2) 0.61976(8) -0.0440(2) 0.0347(6) Uani 1 1 d . . . . .
C28 C 0.5117(3) 0.59653(10) -0.1330(2) 0.0462(7) Uani 1 1 d . . . . .
H28A H 0.501773 0.612817 -0.201473 0.069 Uiso 1 1 calc R U . . .
H28B H 0.475330 0.568399 -0.141590 0.069 Uiso 1 1 calc R U . . .
H28C H 0.593041 0.592692 -0.115769 0.069 Uiso 1 1 calc R U . . .
B1 B 0.3754(2) 0.66265(9) 0.1299(2) 0.0310(6) Uani 1 1 d . . . . .
C36 C 0.2982(3) 0.50186(13) 0.2670(4) 0.0746(11) Uani 1 1 d . . . . .
H36A H 0.282277 0.477413 0.314700 0.112 Uiso 1 1 calc R U . . .
H36B H 0.258074 0.498047 0.195806 0.112 Uiso 1 1 calc R U . . .
H36C H 0.272173 0.528342 0.301533 0.112 Uiso 1 1 calc R U . . .
C37 C 0.4222(3) 0.50457(9) 0.2503(3) 0.0471(7) Uani 1 1 d . . . . .
C38 C 0.5010(3) 0.48982(10) 0.3277(2) 0.0503(8) Uani 1 1 d . . . . .
H38 H 0.475017 0.477676 0.393931 0.060 Uiso 1 1 calc R U . . .
C39 C 0.6151(3) 0.49215(12) 0.3119(3) 0.0643(10) Uani 1 1 d . . . . .
H39 H 0.666872 0.481363 0.366673 0.077 Uiso 1 1 calc R U . . .
C40 C 0.6554(3) 0.50969(11) 0.2189(3) 0.0648(10) Uani 1 1 d . . . . .
H40 H 0.734917 0.511958 0.208789 0.078 Uiso 1 1 calc R U . . .
C41 C 0.5776(3) 0.52432(11) 0.1385(3) 0.0597(9) Uani 1 1 d . . . . .
H41 H 0.604446 0.536081 0.072173 0.072 Uiso 1 1 calc R U . . .
C42 C 0.4644(3) 0.52200(10) 0.1538(3) 0.0522(8) Uani 1 1 d . . . . .
H42 H 0.412785 0.532339 0.098196 0.063 Uiso 1 1 calc R U . . .
C50 C -0.1751(8) 0.7594(4) -0.0128(9) 0.139(6) Uani 0.534(9) 1 d D U P A 1
H50A H -0.092013 0.761341 -0.015043 0.208 Uiso 0.534(9) 1 calc R U P A 1
H50B H -0.209449 0.775986 -0.073654 0.208 Uiso 0.534(9) 1 calc R U P A 1
H50C H -0.198380 0.729316 -0.019675 0.208 Uiso 0.534(9) 1 calc R U P A 1
C51 C -0.2128(9) 0.7765(4) 0.0913(10) 0.106(4) Uani 0.534(9) 1 d D U P A 1
C52 C -0.2143(11) 0.8196(4) 0.1073(11) 0.101(4) Uani 0.534(9) 1 d D U P A 1
H52 H -0.189549 0.837792 0.050231 0.121 Uiso 0.534(9) 1 calc R U P A 1
C53 C -0.2502(18) 0.8379(5) 0.2031(15) 0.141(6) Uani 0.534(9) 1 d D U P A 1
H53 H -0.255074 0.868131 0.211304 0.169 Uiso 0.534(9) 1 calc R U P A 1
C54 C -0.279(2) 0.8105(6) 0.2862(15) 0.154(7) Uani 0.534(9) 1 d D U P A 1
H54 H -0.299873 0.822058 0.354799 0.184 Uiso 0.534(9) 1 calc R U P A 1
C55 C -0.2772(13) 0.7669(5) 0.2723(12) 0.142(5) Uani 0.534(9) 1 d D U P A 1
H55 H -0.298117 0.748700 0.330804 0.171 Uiso 0.534(9) 1 calc R U P A 1
C56 C -0.2463(9) 0.7498(4) 0.1766(11) 0.119(4) Uani 0.534(9) 1 d D U P A 1
H56 H -0.247231 0.719549 0.166805 0.143 Uiso 0.534(9) 1 calc R U P A 1
C43 C -0.2054(8) 0.7255(3) 0.0854(10) 0.095(4) Uani 0.466(9) 1 d D U P A 2
H43A H -0.214305 0.706939 0.149550 0.142 Uiso 0.466(9) 1 calc R U P A 2
H43B H -0.128595 0.722063 0.057676 0.142 Uiso 0.466(9) 1 calc R U P A 2
H43C H -0.261531 0.717469 0.027699 0.142 Uiso 0.466(9) 1 calc R U P A 2
C44 C -0.2227(9) 0.7695(4) 0.1165(10) 0.093(4) Uani 0.466(9) 1 d D U P A 2
C45 C -0.1929(10) 0.8030(4) 0.0489(10) 0.087(3) Uani 0.466(9) 1 d D U P A 2
H45 H -0.158777 0.797451 -0.019387 0.104 Uiso 0.466(9) 1 calc R U P A 2
C46 C -0.2127(12) 0.8441(4) 0.0811(13) 0.109(4) Uani 0.466(9) 1 d D U P A 2
H46 H -0.197539 0.867194 0.032946 0.131 Uiso 0.466(9) 1 calc R U P A 2
C47 C -0.255(2) 0.8520(4) 0.1827(14) 0.114(5) Uani 0.466(9) 1 d D U P A 2
H47 H -0.263083 0.880783 0.206784 0.137 Uiso 0.466(9) 1 calc R U P A 2
C48 C -0.285(2) 0.8185(4) 0.2511(14) 0.113(5) Uani 0.466(9) 1 d D U P A 2
H48 H -0.314166 0.824076 0.321531 0.136 Uiso 0.466(9) 1 calc R U P A 2
C49 C -0.2714(12) 0.7771(4) 0.2148(8) 0.086(3) Uani 0.466(9) 1 d D U P A 2
H49 H -0.296084 0.753773 0.258209 0.104 Uiso 0.466(9) 1 calc R U P A 2
C29 C -0.0422(17) 0.4346(4) 0.4915(15) 0.184(9) Uani 0.5 1 d D U P B -1
H29A H -0.075617 0.426207 0.561044 0.276 Uiso 0.5 1 calc R U P B -1
H29B H 0.027049 0.417861 0.480564 0.276 Uiso 0.5 1 calc R U P B -1
H29C H -0.096997 0.429041 0.430681 0.276 Uiso 0.5 1 calc R U P B -1
C30 C -0.0142(8) 0.4801(2) 0.4946(6) 0.077(2) Uani 0.5 1 d D U P B -1
C31 C 0.0927(10) 0.4954(4) 0.4997(18) 0.100(5) Uani 0.5 1 d D U P B -1
H31 H 0.154621 0.475874 0.501136 0.120 Uiso 0.5 1 calc R U P B -1
C32 C 0.1143(8) 0.5383(4) 0.5029(10) 0.113(4) Uani 0.5 1 d D U P B -1
H32 H 0.190724 0.547998 0.510579 0.136 Uiso 0.5 1 calc R U P B -1
C33 C 0.0294(11) 0.5674(4) 0.4953(14) 0.122(5) Uani 0.5 1 d D U P B -1
H33 H 0.044838 0.597277 0.491431 0.146 Uiso 0.5 1 calc R U P B -1
C34 C -0.0782(9) 0.5524(4) 0.4935(8) 0.112(4) Uani 0.5 1 d D U P B -1
H34 H -0.140040 0.572010 0.494748 0.134 Uiso 0.5 1 calc R U P B -1
C35 C -0.0990(11) 0.5101(4) 0.4899(16) 0.094(4) Uani 0.5 1 d D U P B -1
H35 H -0.175690 0.500627 0.483819 0.112 Uiso 0.5 1 calc R U P B -1


_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 Fe2 2.4849(6) . ?
Fe1 S1 2.2532(7) . ?
Fe1 S2 2.2469(8) . ?
Fe1 C1 1.792(3) . ?
Fe1 C2 1.783(3) . ?
Fe1 C3 1.788(3) . ?
Fe2 S1 2.2443(8) . ?
Fe2 S2 2.2590(8) . ?
Fe2 C4 1.798(3) . ?
Fe2 C5 1.782(3) . ?
Fe2 C6 1.790(3) . ?
S1 C7 1.838(3) . ?
S2 C8 1.865(3) . ?
F1 C15 1.355(3) . ?
F2 C16 1.340(3) . ?
F3 C17 1.344(3) . ?
F4 C18 1.350(3) . ?
F5 C19 1.354(3) . ?
F6 C22 1.356(3) . ?
F7 C23 1.345(3) . ?
F8 C24 1.339(3) . ?
F9 C25 1.345(3) . ?
F10 C26 1.353(3) . ?
O1 C1 1.139(3) . ?
O2 C2 1.145(3) . ?
O3 C3 1.139(3) . ?
O4 C4 1.142(3) . ?
O5 C5 1.150(3) . ?
O6 C6 1.141(3) . ?
N1 C27 1.128(3) . ?
N1 B1 1.592(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.527(3) . ?
C7 B1 1.642(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.511(3) . ?
C9 C10 1.390(4) . ?
C9 C14 1.389(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 C20 1.384(4) . ?
C16 C17 1.370(4) . ?
C17 C18 1.363(4) . ?
C18 C19 1.369(4) . ?
C19 C20 1.388(4) . ?
C20 B1 1.629(4) . ?
C21 C22 1.390(4) . ?
C21 C26 1.392(3) . ?
C21 B1 1.624(4) . ?
C22 C23 1.369(4) . ?
C23 C24 1.373(4) . ?
C24 C25 1.371(4) . ?
C25 C26 1.371(4) . ?
C27 C28 1.453(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C37 1.481(5) . ?
C37 C38 1.379(4) . ?
C37 C42 1.399(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.363(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.356(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.352(5) . ?
C42 H42 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C51 1.456(12) . ?
C51 C52 1.357(10) . ?
C51 C56 1.398(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.376(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.373(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.370(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.342(10) . ?
C56 H56 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.442(12) . ?
C44 C45 1.381(10) . ?
C44 C49 1.363(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.361(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.369(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.375(10) . ?
C49 H49 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.459(13) . ?
C30 C31 1.345(10) . ?
C30 C35 1.367(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.362(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.350(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.349(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.342(10) . ?
C35 H35 0.9500 . ?

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
S1 Fe1 Fe2 56.29(2) . . ?
S2 Fe1 Fe2 56.76(2) . . ?
S2 Fe1 S1 79.33(3) . . ?
C1 Fe1 Fe2 155.39(9) . . ?
C1 Fe1 S1 109.54(9) . . ?
C1 Fe1 S2 103.21(9) . . ?
C2 Fe1 Fe2 99.34(9) . . ?
C2 Fe1 S1 86.83(9) . . ?
C2 Fe1 S2 156.10(9) . . ?
C2 Fe1 C1 99.73(13) . . ?
C2 Fe1 C3 93.30(13) . . ?
C3 Fe1 Fe2 98.85(10) . . ?
C3 Fe1 S1 154.65(10) . . ?
C3 Fe1 S2 91.10(10) . . ?
C3 Fe1 C1 95.44(13) . . ?
S1 Fe2 Fe1 56.63(2) . . ?
S1 Fe2 S2 79.27(3) . . ?
S2 Fe2 Fe1 56.30(2) . . ?
C4 Fe2 Fe1 153.23(9) . . ?
C4 Fe2 S1 103.84(9) . . ?
C4 Fe2 S2 105.32(10) . . ?
C5 Fe2 Fe1 101.59(9) . . ?
C5 Fe2 S1 90.20(9) . . ?
C5 Fe2 S2 157.78(10) . . ?
C5 Fe2 C4 96.14(13) . . ?
C5 Fe2 C6 92.90(13) . . ?
C6 Fe2 Fe1 99.37(10) . . ?
C6 Fe2 S1 155.88(10) . . ?
C6 Fe2 S2 89.20(10) . . ?
C6 Fe2 C4 99.60(13) . . ?
Fe2 S1 Fe1 67.08(2) . . ?
C7 S1 Fe1 108.81(8) . . ?
C7 S1 Fe2 101.78(8) . . ?
Fe1 S2 Fe2 66.94(2) . . ?
C8 S2 Fe1 101.85(9) . . ?
C8 S2 Fe2 106.92(8) . . ?
C27 N1 B1 175.1(3) . . ?
O1 C1 Fe1 176.6(3) . . ?
O2 C2 Fe1 176.5(2) . . ?
O3 C3 Fe1 178.8(3) . . ?
O4 C4 Fe2 178.2(3) . . ?
O5 C5 Fe2 179.0(3) . . ?
O6 C6 Fe2 177.5(3) . . ?
S1 C7 H7 106.2 . . ?
C8 C7 S1 109.88(17) . . ?
C8 C7 H7 106.2 . . ?
C8 C7 B1 116.5(2) . . ?
B1 C7 S1 111.18(17) . . ?
B1 C7 H7 106.2 . . ?
S2 C8 H8 107.6 . . ?
C7 C8 S2 110.13(17) . . ?
C7 C8 H8 107.6 . . ?
C9 C8 S2 109.09(17) . . ?
C9 C8 C7 114.6(2) . . ?
C9 C8 H8 107.6 . . ?
C10 C9 C8 119.1(2) . . ?
C14 C9 C8 122.8(2) . . ?
C14 C9 C10 118.1(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.2(3) . . ?
C13 C14 H14 119.4 . . ?
F1 C15 C16 115.0(2) . . ?
F1 C15 C20 121.0(2) . . ?
C16 C15 C20 124.0(3) . . ?
F2 C16 C15 120.3(3) . . ?
F2 C16 C17 120.3(2) . . ?
C17 C16 C15 119.4(3) . . ?
F3 C17 C16 120.1(3) . . ?
F3 C17 C18 120.7(3) . . ?
C18 C17 C16 119.3(3) . . ?
F4 C18 C17 119.8(3) . . ?
F4 C18 C19 120.6(3) . . ?
C17 C18 C19 119.6(3) . . ?
F5 C19 C18 116.6(2) . . ?
F5 C19 C20 119.1(2) . . ?
C18 C19 C20 124.3(3) . . ?
C15 C20 C19 113.4(2) . . ?
C15 C20 B1 128.0(2) . . ?
C19 C20 B1 118.6(2) . . ?
C22 C21 C26 113.4(2) . . ?
C22 C21 B1 117.7(2) . . ?
C26 C21 B1 128.8(2) . . ?
F6 C22 C21 118.5(2) . . ?
F6 C22 C23 117.1(2) . . ?
C23 C22 C21 124.4(2) . . ?
F7 C23 C22 120.9(3) . . ?
F7 C23 C24 119.6(3) . . ?
C22 C23 C24 119.4(3) . . ?
F8 C24 C23 120.2(3) . . ?
F8 C24 C25 120.8(3) . . ?
C25 C24 C23 119.0(3) . . ?
F9 C25 C24 119.9(3) . . ?
F9 C25 C26 120.2(3) . . ?
C24 C25 C26 119.9(3) . . ?
F10 C26 C21 120.3(2) . . ?
F10 C26 C25 116.0(2) . . ?
C25 C26 C21 123.8(2) . . ?
N1 C27 C28 178.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 B1 C7 106.4(2) . . ?
N1 B1 C20 104.2(2) . . ?
N1 B1 C21 108.9(2) . . ?
C20 B1 C7 115.2(2) . . ?
C21 B1 C7 110.6(2) . . ?
C21 B1 C20 111.0(2) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
C38 C37 C36 122.0(3) . . ?
C38 C37 C42 117.0(3) . . ?
C42 C37 C36 121.0(3) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 121.9(3) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(3) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.5(4) . . ?
C41 C40 H40 120.7 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.9(3) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 H42 119.6 . . ?
C41 C42 C37 120.9(3) . . ?
C41 C42 H42 119.6 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
C52 C51 C50 119.6(11) . . ?
C52 C51 C56 118.6(11) . . ?
C56 C51 C50 121.8(12) . . ?
C51 C52 H52 118.7 . . ?
C51 C52 C53 122.6(11) . . ?
C53 C52 H52 118.7 . . ?
C52 C53 H53 121.5 . . ?
C54 C53 C52 117.0(11) . . ?
C54 C53 H53 121.5 . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.4(12) . . ?
C55 C54 H54 119.3 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.5(11) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 H56 120.1 . . ?
C55 C56 C51 119.8(11) . . ?
C55 C56 H56 120.1 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C45 C44 C43 121.5(11) . . ?
C49 C44 C43 117.5(11) . . ?
C49 C44 C45 120.9(10) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.3(10) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(10) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.8(11) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 120.7 . . ?
C49 C48 C47 118.7(11) . . ?
C49 C48 H48 120.7 . . ?
C44 C49 C48 120.0(10) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C31 C30 C29 123.9(10) . . ?
C31 C30 C35 116.0(8) . . ?
C35 C30 C29 120.1(10) . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 121.6(9) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(10) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 121.3 . . ?
C34 C33 C32 117.4(10) . . ?
C34 C33 H33 121.3 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(10) . . ?
C35 C34 H34 119.6 . . ?
C30 C35 H35 118.7 . . ?
C34 C35 C30 122.7(10) . . ?
C34 C35 H35 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 S1 C7 C8 16.41(19) . . . . ?
Fe1 S1 C7 B1 -114.08(16) . . . . ?
Fe1 S2 C8 C7 -51.84(18) . . . . ?
Fe1 S2 C8 C9 -178.46(15) . . . . ?
Fe2 S1 C7 C8 -53.14(18) . . . . ?
Fe2 S1 C7 B1 176.36(15) . . . . ?
Fe2 S2 C8 C7 17.39(19) . . . . ?
Fe2 S2 C8 C9 -109.23(16) . . . . ?
S1 C7 C8 S2 22.1(2) . . . . ?
S1 C7 C8 C9 145.58(18) . . . . ?
S1 C7 B1 N1 54.9(2) . . . . ?
S1 C7 B1 C20 -60.1(2) . . . . ?
S1 C7 B1 C21 173.08(17) . . . . ?
S2 C8 C9 C10 -103.4(2) . . . . ?
S2 C8 C9 C14 76.4(3) . . . . ?
F1 C15 C16 F2 2.8(4) . . . . ?
F1 C15 C16 C17 -177.7(2) . . . . ?
F1 C15 C20 C19 177.0(2) . . . . ?
F1 C15 C20 B1 -2.7(4) . . . . ?
F2 C16 C17 F3 -0.9(4) . . . . ?
F2 C16 C17 C18 179.5(3) . . . . ?
F3 C17 C18 F4 0.3(4) . . . . ?
F3 C17 C18 C19 179.5(3) . . . . ?
F4 C18 C19 F5 -0.4(4) . . . . ?
F4 C18 C19 C20 179.3(3) . . . . ?
F5 C19 C20 C15 -178.9(2) . . . . ?
F5 C19 C20 B1 0.8(4) . . . . ?
F6 C22 C23 F7 -1.8(4) . . . . ?
F6 C22 C23 C24 178.9(2) . . . . ?
F7 C23 C24 F8 0.7(4) . . . . ?
F7 C23 C24 C25 -179.3(2) . . . . ?
F8 C24 C25 F9 0.7(4) . . . . ?
F8 C24 C25 C26 -179.8(2) . . . . ?
F9 C25 C26 F10 1.0(4) . . . . ?
F9 C25 C26 C21 -179.1(2) . . . . ?
C7 C8 C9 C10 132.6(2) . . . . ?
C7 C8 C9 C14 -47.6(3) . . . . ?
C8 C7 B1 N1 -72.0(3) . . . . ?
C8 C7 B1 C20 173.0(2) . . . . ?
C8 C7 B1 C21 46.1(3) . . . . ?
C8 C9 C10 C11 -178.4(2) . . . . ?
C8 C9 C14 C13 179.4(2) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C10 C9 C14 C13 -0.8(4) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C12 C13 C14 C9 -0.6(4) . . . . ?
C14 C9 C10 C11 1.8(4) . . . . ?
C15 C16 C17 F3 179.7(3) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C15 C20 B1 N1 -127.1(3) . . . . ?
C15 C20 B1 C7 -10.9(4) . . . . ?
C15 C20 B1 C21 115.8(3) . . . . ?
C16 C15 C20 C19 -2.3(4) . . . . ?
C16 C15 C20 B1 178.0(2) . . . . ?
C16 C17 C18 F4 179.9(3) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C17 C18 C19 F5 -179.6(3) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C15 1.4(4) . . . . ?
C18 C19 C20 B1 -178.9(3) . . . . ?
C19 C20 B1 N1 53.2(3) . . . . ?
C19 C20 B1 C7 169.5(2) . . . . ?
C19 C20 B1 C21 -63.9(3) . . . . ?
C20 C15 C16 F2 -177.8(2) . . . . ?
C20 C15 C16 C17 1.7(4) . . . . ?
C21 C22 C23 F7 177.3(2) . . . . ?
C21 C22 C23 C24 -1.9(4) . . . . ?
C22 C21 C26 F10 176.9(2) . . . . ?
C22 C21 C26 C25 -3.0(4) . . . . ?
C22 C21 B1 N1 179.8(2) . . . . ?
C22 C21 B1 C7 63.2(3) . . . . ?
C22 C21 B1 C20 -66.0(3) . . . . ?
C22 C23 C24 F8 180.0(2) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 F9 -179.3(2) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 F10 -178.5(2) . . . . ?
C24 C25 C26 C21 1.4(4) . . . . ?
C26 C21 C22 F6 -177.6(2) . . . . ?
C26 C21 C22 C23 3.3(4) . . . . ?
C26 C21 B1 N1 4.0(4) . . . . ?
C26 C21 B1 C7 -112.6(3) . . . . ?
C26 C21 B1 C20 118.2(3) . . . . ?
B1 C7 C8 S2 149.72(17) . . . . ?
B1 C7 C8 C9 -86.8(3) . . . . ?
B1 C21 C22 F6 6.0(3) . . . . ?
B1 C21 C22 C23 -173.2(2) . . . . ?
B1 C21 C26 F10 -7.2(4) . . . . ?
B1 C21 C26 C25 173.0(3) . . . . ?
C36 C37 C38 C39 179.7(3) . . . . ?
C36 C37 C42 C41 -179.8(3) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
C38 C37 C42 C41 -0.4(5) . . . . ?
C38 C39 C40 C41 -1.6(5) . . . . ?
C39 C40 C41 C42 1.5(5) . . . . ?
C40 C41 C42 C37 -0.5(5) . . . . ?
C42 C37 C38 C39 0.3(5) . . . . ?
C50 C51 C52 C53 179.2(13) . . . . ?
C50 C51 C56 C55 178.0(11) . . . . ?
C51 C52 C53 C54 4(3) . . . . ?
C52 C51 C56 C55 -1.1(18) . . . . ?
C52 C53 C54 C55 -3(3) . . . . ?
C53 C54 C55 C56 1(3) . . . . ?
C54 C55 C56 C51 2(2) . . . . ?
C56 C51 C52 C53 -1.7(19) . . . . ?
C43 C44 C45 C46 178.8(10) . . . . ?
C43 C44 C49 C48 176.8(14) . . . . ?
C44 C45 C46 C47 4(2) . . . . ?
C45 C44 C49 C48 -4(2) . . . . ?
C45 C46 C47 C48 -5(3) . . . . ?
C46 C47 C48 C49 0(3) . . . . ?
C47 C48 C49 C44 4(3) . . . . ?
C49 C44 C45 C46 -0.2(17) . . . . ?
C29 C30 C31 C32 -179.7(16) . . . . ?
C29 C30 C35 C34 179.3(15) . . . . ?
C30 C31 C32 C33 -3(3) . . . . ?
C31 C30 C35 C34 -2(3) . . . . ?
C31 C32 C33 C34 5(2) . . . . ?
C32 C33 C34 C35 -6(2) . . . . ?
C33 C34 C35 C30 4(2) . . . . ?
C35 C30 C31 C32 2(3) . . . . ?

_olex2_date_sample_data_collection 2023-03-21
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.945
_oxdiff_exptl_absorpt_empirical_full_min 0.704
_vrf_PLAT331_ib122-b-150k        
;
PROBLEM: Small Aver Phenyl C-C Dist C30      --C35      .       1.35 Ang.  
RESPONSE: This C-C distance is in a benzene molecule with large thermal motion 
due to partial disorder. 
;
####################################################################### 
# 
# 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_ib166-150k
_database_code_depnum_ccdc_archive 'CCDC 2451918'
loop_
_audit_author_name
_audit_author_address
'Lucile Chatelain'
;Universite Bretagne Occidentale
France
;
_audit_update_record             
;
2025-05-16 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2024-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H16 B2 F10 Fe4 O12 S4, 3(C6 H6)'
_chemical_formula_sum            'C58 H34 B2 F10 Fe4 O12 S4'
_chemical_formula_weight         1486.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C58 H36 B2 F10 Fe4 O12 S4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.3141(7)
_cell_length_b                   26.8437(12)
_cell_length_c                   13.3182(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.886(4)
_cell_angle_gamma                90
_cell_volume                     6157.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6532
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.6600
_cell_measurement_theta_min      1.7730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2984
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 5 -2 0.1455
-5 -1 -5 0.1489
2 -5 -3 0.1623
-2 5 0 0.1520
-1 -1 0 0.1543
1 1 0 0.1315
0 -5 1 0.1234
-2 -5 5 0.2035
2 -5 1 0.1173
-5 3 3 0.2069
5 1 5 0.1267
4 3 -5 0.2339
-5 -1 1 0.1746
-1 -5 -5 0.1393
-2 -5 0 0.1459
0 1 0 0.1452
0 -1 0 0.1203

_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.265
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0001 4.9994 -2.0000 0.0125 0.1065 -0.1415
-5.0004 -1.0008 -5.0000 -0.2705 0.1575 -0.1669
2.0000 -4.9990 -3.0001 -0.1391 -0.1406 -0.0907
-2.0001 4.9991 0.0001 0.0506 0.1407 -0.0433
-1.0000 -1.0001 0.0000 -0.0394 0.0199 0.0211
1.0000 1.0001 -0.0000 0.0394 -0.0199 -0.0211
0.0001 -4.9996 1.0000 -0.0630 -0.0721 0.1057
-1.9998 -5.0001 5.0001 0.0132 -0.0035 0.3021
2.0001 -4.9991 0.9999 -0.0211 -0.1408 0.0880
-5.0001 2.9986 3.0002 0.0394 0.2149 0.1417
5.0004 1.0008 5.0000 0.2705 -0.1575 0.1669
3.9999 3.0007 -5.0002 -0.0083 -0.0940 -0.2954
-5.0001 -1.0010 1.0001 -0.0936 0.1573 0.1011
-1.0002 -4.9996 -5.0001 -0.2608 -0.0375 -0.1535
-2.0001 -5.0000 0.0000 -0.1343 -0.0033 0.0787
-0.0000 0.9999 0.0000 0.0185 0.0144 -0.0122
0.0000 -0.9999 -0.0000 -0.0185 -0.0144 0.0122

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12343
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.466
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_detector_type            'Sapphire2, large Be window'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  62.00   1.00   20.00    --  -17.09  77.00  60.00  100
  2  ω    -14.00  72.00   1.00   20.00    --   17.95  77.00 -60.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0209101000
_diffrn_orient_matrix_UB_12      0.0184903000
_diffrn_orient_matrix_UB_13      0.0294907000
_diffrn_orient_matrix_UB_21      -0.0343562000
_diffrn_orient_matrix_UB_22      0.0144070000
_diffrn_orient_matrix_UB_23      -0.0000344000
_diffrn_orient_matrix_UB_31      -0.0088470000
_diffrn_orient_matrix_UB_32      -0.0122057000
_diffrn_orient_matrix_UB_33      0.0446721000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5513
_reflns_number_total             6932
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6932
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+2.1569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), B1(H1)
1.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.59884(2) 0.81611(2) 0.49966(2) 0.03060(10) Uani 1 1 d . . . . .
Fe2 Fe 0.54335(2) 0.73188(2) 0.53392(2) 0.02931(10) Uani 1 1 d . . . . .
S1 S 0.54956(3) 0.79466(2) 0.64127(4) 0.02735(13) Uani 1 1 d . . . . .
S2 S 0.47761(3) 0.79272(2) 0.44343(4) 0.03010(14) Uani 1 1 d . . . . .
F1 F 0.24238(9) 0.76002(6) 0.64815(12) 0.0472(4) Uani 1 1 d . . . . .
F2 F 0.11300(9) 0.81421(7) 0.63357(13) 0.0575(5) Uani 1 1 d . . . . .
F3 F 0.11607(10) 0.91094(7) 0.69203(15) 0.0654(5) Uani 1 1 d . . . . .
F4 F 0.25328(10) 0.95314(6) 0.76614(14) 0.0558(5) Uani 1 1 d . . . . .
F5 F 0.38434(8) 0.89975(5) 0.77956(11) 0.0362(3) Uani 1 1 d . . . . .
O1 O 0.59409(14) 0.92606(8) 0.49660(16) 0.0606(6) Uani 1 1 d . . . . .
O2 O 0.64201(12) 0.79849(8) 0.29498(14) 0.0517(5) Uani 1 1 d . . . . .
O3 O 0.76153(11) 0.80014(9) 0.57816(14) 0.0512(5) Uani 1 1 d . . . . .
O4 O 0.42272(12) 0.66528(8) 0.59780(17) 0.0577(6) Uani 1 1 d . . . . .
O5 O 0.67752(12) 0.68235(8) 0.64466(15) 0.0516(5) Uani 1 1 d . . . . .
O6 O 0.56559(11) 0.68095(7) 0.34390(14) 0.0478(5) Uani 1 1 d . . . . .
C1 C 0.59506(16) 0.88375(12) 0.49758(19) 0.0415(6) Uani 1 1 d . . . . .
C2 C 0.62579(15) 0.80593(10) 0.3740(2) 0.0380(6) Uani 1 1 d . . . . .
C3 C 0.69792(16) 0.80725(10) 0.55013(18) 0.0386(6) Uani 1 1 d . . . . .
C4 C 0.46834(16) 0.69147(10) 0.5732(2) 0.0379(6) Uani 1 1 d . . . . .
C5 C 0.62531(16) 0.70116(10) 0.60138(19) 0.0366(6) Uani 1 1 d . . . . .
C6 C 0.55728(14) 0.70028(10) 0.4177(2) 0.0362(6) Uani 1 1 d . . . . .
C7 C 0.41191(13) 0.81658(9) 0.53517(17) 0.0281(5) Uani 1 1 d . . . . .
H7 H 0.372033 0.789969 0.539954 0.034 Uiso 1 1 calc R U . . .
C8 C 0.45346(13) 0.82179(9) 0.64188(17) 0.0293(5) Uani 1 1 d . . . . .
H8 H 0.458986 0.857986 0.658905 0.035 Uiso 1 1 calc R U . . .
C9 C 0.36705(14) 0.86235(9) 0.49604(17) 0.0308(5) Uani 1 1 d . . . . .
C10 C 0.29665(15) 0.85566(10) 0.4374(2) 0.0400(6) Uani 1 1 d . . . . .
H10 H 0.279749 0.822893 0.419398 0.048 Uiso 1 1 calc R U . . .
C11 C 0.25071(17) 0.89591(11) 0.4048(3) 0.0537(8) Uani 1 1 d . . . . .
H11 H 0.202916 0.890611 0.364419 0.064 Uiso 1 1 calc R U . . .
C12 C 0.27414(19) 0.94341(11) 0.4306(2) 0.0537(8) Uani 1 1 d . . . . .
H12 H 0.242414 0.971060 0.409096 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3441(2) 0.95077(10) 0.4881(2) 0.0509(7) Uani 1 1 d . . . . .
H13 H 0.360386 0.983634 0.506227 0.061 Uiso 1 1 calc R U . . .
C14 C 0.39066(17) 0.91072(10) 0.51965(19) 0.0402(6) Uani 1 1 d . . . . .
H14 H 0.439285 0.916386 0.557819 0.048 Uiso 1 1 calc R U . . .
C15 C 0.31898(13) 0.82696(9) 0.71681(16) 0.0278(5) Uani 1 1 d . . . . .
C16 C 0.24765(14) 0.80773(10) 0.67972(17) 0.0325(5) Uani 1 1 d . . . . .
C17 C 0.18006(14) 0.83511(11) 0.67093(18) 0.0394(6) Uani 1 1 d . . . . .
C18 C 0.18140(15) 0.88365(11) 0.7002(2) 0.0438(7) Uani 1 1 d . . . . .
C19 C 0.25103(15) 0.90523(10) 0.7376(2) 0.0401(6) Uani 1 1 d . . . . .
C20 C 0.31744(14) 0.87671(9) 0.74468(17) 0.0305(5) Uani 1 1 d . . . . .
B1 B 0.39878(15) 0.79578(10) 0.71864(19) 0.0274(5) Uani 1 1 d . . . . .
H1 H 0.386750 0.760875 0.695925 0.033 Uiso 1 1 calc R U . . .
C21 C 0.500000 0.89889(15) 0.250000 0.0422(9) Uani 1 2 d S T P . .
H21 H 0.500001 0.863499 0.249998 0.051 Uiso 1 2 calc R U P . .
C22 C 0.43321(17) 0.92436(11) 0.2656(2) 0.0467(7) Uani 1 1 d . . . . .
H22 H 0.387280 0.906666 0.276471 0.056 Uiso 1 1 calc R U . . .
C23 C 0.43349(19) 0.97569(12) 0.2653(2) 0.0555(8) Uani 1 1 d . . . . .
H23 H 0.387562 0.993496 0.275683 0.067 Uiso 1 1 calc R U . . .
C24 C 0.500000 1.00113(17) 0.250000 0.0594(12) Uani 1 2 d S T P . .
H24 H 0.499998 1.036517 0.250000 0.071 Uiso 1 2 calc R U P . .
C25 C 0.8149(4) 0.9350(2) 0.4817(7) 0.123(2) Uani 1 1 d . . . . .
H25 H 0.768690 0.931449 0.513870 0.147 Uiso 1 1 calc R U . . .
C26 C 0.8831(5) 0.92892(18) 0.5353(4) 0.112(2) Uani 1 1 d . . . . .
H26 H 0.885064 0.920910 0.605021 0.135 Uiso 1 1 calc R U . . .
C27 C 0.9449(4) 0.9455(2) 0.3895(5) 0.1202(19) Uani 1 1 d . . . . .
H27 H 0.990358 0.948885 0.355731 0.144 Uiso 1 1 calc R U . . .
C28 C 0.9505(4) 0.9340(2) 0.4917(5) 0.1134(18) Uani 1 1 d . . . . .
H28 H 0.999552 0.929868 0.529767 0.136 Uiso 1 1 calc R U . . .
C29 C 0.8739(5) 0.9517(2) 0.3391(4) 0.1125(18) Uani 1 1 d . . . . .
H29 H 0.869953 0.960345 0.269577 0.135 Uiso 1 1 calc R U . . .
C30 C 0.8099(4) 0.9460(2) 0.3835(6) 0.119(2) Uani 1 1 d . . . . .
H30 H 0.760523 0.949729 0.345940 0.143 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Fe2 2.5164(5) . ?
Fe1 S1 2.2241(6) . ?
Fe1 S2 2.2446(7) . ?
Fe1 C1 1.817(3) . ?
Fe1 C2 1.803(3) . ?
Fe1 C3 1.793(3) . ?
Fe2 S1 2.2053(7) . ?
Fe2 S2 2.2657(7) . ?
Fe2 C4 1.810(3) . ?
Fe2 C5 1.800(3) . ?
Fe2 C6 1.802(3) . ?
S1 C8 1.817(2) . ?
S1 B1 1.985(3) 2_656 ?
S2 C7 1.866(2) . ?
F1 C16 1.348(3) . ?
F2 C17 1.339(3) . ?
F3 C18 1.343(3) . ?
F4 C19 1.341(3) . ?
F5 C20 1.353(3) . ?
O1 C1 1.136(3) . ?
O2 C2 1.135(3) . ?
O3 C3 1.142(3) . ?
O4 C4 1.131(3) . ?
O5 C5 1.139(3) . ?
O6 C6 1.134(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.532(3) . ?
C7 C9 1.517(3) . ?
C8 H8 1.0000 . ?
C8 B1 1.621(3) . ?
C9 C10 1.390(3) . ?
C9 C14 1.388(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 C20 1.387(3) . ?
C15 B1 1.613(3) . ?
C16 C17 1.377(4) . ?
C17 C18 1.360(4) . ?
C18 C19 1.383(4) . ?
C19 C20 1.377(3) . ?
B1 H1 1.0000 . ?
C21 H21 0.9500 . ?
C21 C22 1.377(3) 2_655 ?
C21 C22 1.377(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.326(8) . ?
C25 C30 1.335(8) . ?
C26 H26 0.9500 . ?
C26 C28 1.363(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(7) . ?
C27 C29 1.350(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.318(8) . ?
C30 H30 0.9500 . ?

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
S1 Fe1 Fe2 55.030(18) . . ?
S1 Fe1 S2 77.50(2) . . ?
S2 Fe1 Fe2 56.487(19) . . ?
C1 Fe1 Fe2 152.46(8) . . ?
C1 Fe1 S1 104.79(8) . . ?
C1 Fe1 S2 104.09(9) . . ?
C2 Fe1 Fe2 99.91(9) . . ?
C2 Fe1 S1 154.94(9) . . ?
C2 Fe1 S2 88.29(9) . . ?
C2 Fe1 C1 98.60(12) . . ?
C3 Fe1 Fe2 100.44(9) . . ?
C3 Fe1 S1 94.78(8) . . ?
C3 Fe1 S2 156.06(9) . . ?
C3 Fe1 C1 99.78(12) . . ?
C3 Fe1 C2 89.95(11) . . ?
S1 Fe2 Fe1 55.733(18) . . ?
S1 Fe2 S2 77.44(2) . . ?
S2 Fe2 Fe1 55.689(19) . . ?
C4 Fe2 Fe1 152.80(8) . . ?
C4 Fe2 S1 105.04(8) . . ?
C4 Fe2 S2 104.44(9) . . ?
C5 Fe2 Fe1 101.90(8) . . ?
C5 Fe2 S1 92.47(8) . . ?
C5 Fe2 S2 157.39(9) . . ?
C5 Fe2 C4 97.67(12) . . ?
C5 Fe2 C6 92.56(11) . . ?
C6 Fe2 Fe1 100.37(9) . . ?
C6 Fe2 S1 156.11(9) . . ?
C6 Fe2 S2 89.25(8) . . ?
C6 Fe2 C4 97.40(12) . . ?
Fe2 S1 Fe1 69.24(2) . . ?
C8 S1 Fe1 109.34(8) . . ?
C8 S1 Fe2 108.99(8) . . ?
C8 S1 B1 108.32(11) . 2_656 ?
B1 S1 Fe1 128.18(8) 2_656 . ?
B1 S1 Fe2 127.46(8) 2_656 . ?
Fe1 S2 Fe2 67.82(2) . . ?
C7 S2 Fe1 107.31(8) . . ?
C7 S2 Fe2 101.88(7) . . ?
O1 C1 Fe1 178.8(3) . . ?
O2 C2 Fe1 178.5(3) . . ?
O3 C3 Fe1 176.5(2) . . ?
O4 C4 Fe2 178.3(2) . . ?
O5 C5 Fe2 179.0(2) . . ?
O6 C6 Fe2 179.0(3) . . ?
S2 C7 H7 105.5 . . ?
C8 C7 S2 112.27(15) . . ?
C8 C7 H7 105.5 . . ?
C9 C7 S2 112.22(15) . . ?
C9 C7 H7 105.5 . . ?
C9 C7 C8 114.8(2) . . ?
S1 C8 H8 108.9 . . ?
C7 C8 S1 107.59(15) . . ?
C7 C8 H8 108.9 . . ?
C7 C8 B1 107.26(19) . . ?
B1 C8 S1 115.11(16) . . ?
B1 C8 H8 108.9 . . ?
C10 C9 C7 118.5(2) . . ?
C14 C9 C7 123.5(2) . . ?
C14 C9 C10 118.0(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C20 114.5(2) . . ?
C16 C15 B1 123.0(2) . . ?
C20 C15 B1 122.4(2) . . ?
F1 C16 C15 119.7(2) . . ?
F1 C16 C17 116.8(2) . . ?
C17 C16 C15 123.5(2) . . ?
F2 C17 C16 120.4(3) . . ?
F2 C17 C18 119.8(2) . . ?
C18 C17 C16 119.9(2) . . ?
F3 C18 C17 120.7(3) . . ?
F3 C18 C19 119.8(3) . . ?
C17 C18 C19 119.5(2) . . ?
F4 C19 C18 120.2(2) . . ?
F4 C19 C20 120.9(2) . . ?
C20 C19 C18 118.9(2) . . ?
F5 C20 C15 119.5(2) . . ?
F5 C20 C19 116.7(2) . . ?
C19 C20 C15 123.8(2) . . ?
S1 B1 H1 109.3 2_656 . ?
C8 B1 S1 111.31(16) . 2_656 ?
C8 B1 H1 109.3 . . ?
C15 B1 S1 108.95(15) . 2_656 ?
C15 B1 C8 108.76(19) . . ?
C15 B1 H1 109.3 . . ?
C22 C21 H21 119.8 . . ?
C22 C21 H21 119.8 2_655 . ?
C22 C21 C22 120.5(4) 2_655 . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C23 120.3(4) . 2_655 ?
C23 C24 H24 119.8 2_655 . ?
C23 C24 H24 119.8 . . ?
C26 C25 H25 119.4 . . ?
C26 C25 C30 121.3(7) . . ?
C30 C25 H25 119.4 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C28 120.8(5) . . ?
C28 C26 H26 119.6 . . ?
C28 C27 H27 120.5 . . ?
C29 C27 H27 120.5 . . ?
C29 C27 C28 118.9(6) . . ?
C26 C28 C27 117.6(5) . . ?
C26 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
C27 C29 H29 119.1 . . ?
C30 C29 C27 121.8(6) . . ?
C30 C29 H29 119.1 . . ?
C25 C30 H30 120.3 . . ?
C29 C30 C25 119.5(6) . . ?
C29 C30 H30 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 S1 C8 C7 41.03(17) . . . . ?
Fe1 S1 C8 B1 160.52(15) . . . . ?
Fe1 S2 C7 C8 -27.75(18) . . . . ?
Fe1 S2 C7 C9 103.34(16) . . . . ?
Fe2 S1 C8 C7 -32.92(17) . . . . ?
Fe2 S1 C8 B1 86.57(17) . . . . ?
Fe2 S2 C7 C8 42.46(17) . . . . ?
Fe2 S2 C7 C9 173.56(15) . . . . ?
S1 C8 B1 S1 55.3(2) . . . 2_656 ?
S1 C8 B1 C15 175.30(15) . . . . ?
S2 C7 C8 S1 -7.3(2) . . . . ?
S2 C7 C8 B1 -131.65(17) . . . . ?
S2 C7 C9 C10 87.6(2) . . . . ?
S2 C7 C9 C14 -95.6(2) . . . . ?
F1 C16 C17 F2 0.7(3) . . . . ?
F1 C16 C17 C18 -179.2(2) . . . . ?
F2 C17 C18 F3 0.0(4) . . . . ?
F2 C17 C18 C19 -179.2(2) . . . . ?
F3 C18 C19 F4 0.4(4) . . . . ?
F3 C18 C19 C20 -179.6(2) . . . . ?
F4 C19 C20 F5 -1.4(4) . . . . ?
F4 C19 C20 C15 179.7(2) . . . . ?
C7 C8 B1 S1 174.94(16) . . . 2_656 ?
C7 C8 B1 C15 -65.0(2) . . . . ?
C7 C9 C10 C11 175.9(2) . . . . ?
C7 C9 C14 C13 -174.8(2) . . . . ?
C8 C7 C9 C10 -142.6(2) . . . . ?
C8 C7 C9 C14 34.2(3) . . . . ?
C9 C7 C8 S1 -137.03(17) . . . . ?
C9 C7 C8 B1 98.6(2) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C10 C9 C14 C13 2.0(4) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C12 C13 C14 C9 -1.5(4) . . . . ?
C14 C9 C10 C11 -1.0(4) . . . . ?
C15 C16 C17 F2 179.5(2) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C15 C20 F5 -178.3(2) . . . . ?
C16 C15 C20 C19 0.6(3) . . . . ?
C16 C15 B1 S1 -124.9(2) . . . 2_656 ?
C16 C15 B1 C8 113.6(2) . . . . ?
C16 C17 C18 F3 179.9(2) . . . . ?
C16 C17 C18 C19 0.7(4) . . . . ?
C17 C18 C19 F4 179.6(2) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 F5 178.6(2) . . . . ?
C18 C19 C20 C15 -0.3(4) . . . . ?
C20 C15 C16 F1 178.5(2) . . . . ?
C20 C15 C16 C17 -0.2(3) . . . . ?
C20 C15 B1 S1 60.7(3) . . . 2_656 ?
C20 C15 B1 C8 -60.8(3) . . . . ?
B1 S1 C8 C7 -175.25(16) 2_656 . . . ?
B1 S1 C8 B1 -55.76(17) 2_656 . . . ?
B1 C15 C16 F1 3.6(3) . . . . ?
B1 C15 C16 C17 -175.1(2) . . . . ?
B1 C15 C20 F5 -3.4(3) . . . . ?
B1 C15 C20 C19 175.5(2) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C21 C22 C23 0.1(2) 2_655 . . . ?
C22 C23 C24 C23 0.1(2) . . . 2_655 ?
C25 C26 C28 C27 -0.3(9) . . . . ?
C26 C25 C30 C29 -1.0(9) . . . . ?
C27 C29 C30 C25 1.6(10) . . . . ?
C28 C27 C29 C30 -1.6(10) . . . . ?
C29 C27 C28 C26 0.9(9) . . . . ?
C30 C25 C26 C28 0.4(9) . . . . ?

_olex2_date_sample_data_collection 2023-02-06
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.750
_oxdiff_exptl_absorpt_empirical_full_min 0.621
_vrf_PLAT331_ib166-150k          
;
PROBLEM: Small Aver Phenyl C-C Dist C25      --C30      .       1.35 Ang.  
RESPONSE: This C-C distance is in a benzene molecule with large thermal motion 
due to partial disorder. 
;
####################################################################### 
# 
# 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_ib71bis
_database_code_depnum_ccdc_archive 'CCDC 2451920'
loop_
_audit_author_name
_audit_author_address
'Lucile Chatelain'
;Universite Bretagne Occidentale
France
;
_audit_update_record             
;
2025-05-16 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2022-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H15 Fe2 O5 P S2'
_chemical_formula_sum            'C16 H15 Fe2 O5 P S2'
_chemical_formula_weight         494.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H15 Fe2 S2 P1 O5'
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'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.5053(3)
_cell_length_b                   9.6893(3)
_cell_length_c                   21.8776(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.887(3)
_cell_angle_gamma                90
_cell_volume                     1971.71(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6646
_cell_measurement_temperature    170
_cell_measurement_theta_max      28.7010
_cell_measurement_theta_min      2.3130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0263
0 -3 -1 0.0589
-4 -1 1 0.2036
0 -1 2 0.0590
0 -1 -3 0.0735
0 -1 1 0.0606
0 1 -1 0.0315
1 0 0 0.4297
1 -1 0 0.3264
-1 2 3 0.0461
1 -2 -3 0.2025

_exptl_crystal_size_max          0.649
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.091
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0009 1.0071 1.0032 -0.0568 0.0572 -0.0062
0.0013 -3.0192 -0.5102 0.2001 -0.0948 0.0111
-4.0203 -0.9855 0.9942 0.0542 -0.0233 0.3043
-0.0011 -1.0042 2.4960 0.0984 0.0504 -0.0043
0.0021 -1.0087 -3.0028 0.0331 -0.1187 0.0122
-0.0005 -1.0050 1.4962 0.0865 0.0197 -0.0013
0.0005 1.0050 -1.4962 -0.0865 -0.0197 0.0013
1.0050 -0.0050 0.0005 0.0066 0.0069 -0.0760
1.0050 -1.0108 0.4970 0.0812 -0.0042 -0.0743
-1.0071 2.0195 2.5058 -0.1143 0.1229 0.0621
1.0071 -2.0195 -2.5058 0.1143 -0.1229 -0.0621

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13634
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.163
_diffrn_reflns_theta_min         1.902
_diffrn_ambient_temperature      170
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_detector_type            'Sapphire2, large Be window'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  49.25   0.75   40.00    --  -17.01  77.00 150.00  131
  2  ω    -45.00 -15.75   0.75   40.00    --  -17.01  77.00 120.00   39
  3  ω     -9.00  96.00   0.75   40.00    --   17.79  77.00 -90.00  140
  4  ω     -7.00 101.00   0.75   40.00    --   17.79  77.00  30.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0062246000
_diffrn_orient_matrix_UB_12      -0.0683068000
_diffrn_orient_matrix_UB_13      0.0119426000
_diffrn_orient_matrix_UB_21      0.0069752000
_diffrn_orient_matrix_UB_22      0.0262000000
_diffrn_orient_matrix_UB_23      0.0307429000
_diffrn_orient_matrix_UB_31      -0.0756736000
_diffrn_orient_matrix_UB_32      -0.0031988000
_diffrn_orient_matrix_UB_33      -0.0030486000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4009
_reflns_number_total             4597
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+0.7360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0913
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.51057(3) 0.80167(3) 0.39418(2) 0.02521(10) Uani 1 1 d . . . . .
Fe2 Fe 0.73464(4) 0.91957(4) 0.38346(2) 0.02724(10) Uani 1 1 d . . . . .
S1 S 0.58252(6) 0.81430(6) 0.30153(3) 0.02867(14) Uani 1 1 d . . . . .
S2 S 0.72934(6) 0.70048(6) 0.42121(3) 0.02778(14) Uani 1 1 d . . . . .
P1 P 0.35963(7) 0.62510(7) 0.37744(3) 0.02983(15) Uani 1 1 d . . . . .
O1 O 0.4987(2) 0.8389(2) 0.52507(8) 0.0456(5) Uani 1 1 d . . . . .
O2 O 0.3017(2) 1.0205(2) 0.35367(9) 0.0427(5) Uani 1 1 d . . . . .
O3 O 0.6139(2) 1.1903(2) 0.34253(10) 0.0462(5) Uani 1 1 d . . . . .
O4 O 0.8337(2) 1.0247(2) 0.51037(9) 0.0463(5) Uani 1 1 d . . . . .
O5 O 0.9960(2) 0.9134(2) 0.33135(11) 0.0529(6) Uani 1 1 d . . . . .
C1 C 0.5029(3) 0.8242(3) 0.47338(12) 0.0311(5) Uani 1 1 d . . . . .
C2 C 0.3811(3) 0.9330(3) 0.37007(11) 0.0303(5) Uani 1 1 d . . . . .
C3 C 0.6622(3) 1.0854(3) 0.35845(12) 0.0339(5) Uani 1 1 d . . . . .
C4 C 0.7965(3) 0.9844(3) 0.46077(12) 0.0338(5) Uani 1 1 d . . . . .
C5 C 0.8962(3) 0.9174(3) 0.35263(12) 0.0360(6) Uani 1 1 d . . . . .
C6 C 0.6765(3) 0.6558(3) 0.29900(11) 0.0309(5) Uani 1 1 d . . . . .
H6 H 0.676118 0.611562 0.261251 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7474(3) 0.6027(3) 0.35272(11) 0.0292(5) Uani 1 1 d . . . . .
C8 C 0.8417(2) 0.4814(3) 0.36200(11) 0.0298(5) Uani 1 1 d . . . . .
C9 C 0.8836(3) 0.4192(3) 0.42059(13) 0.0356(6) Uani 1 1 d . . . . .
H9 H 0.848688 0.454728 0.454062 0.043 Uiso 1 1 calc R . . . .
C10 C 0.9746(3) 0.3074(3) 0.43049(14) 0.0388(6) Uani 1 1 d . . . . .
H10 H 0.999687 0.267746 0.469950 0.047 Uiso 1 1 calc R . . . .
C11 C 1.0289(3) 0.2540(3) 0.38078(15) 0.0433(7) Uani 1 1 d . . . . .
H11 H 1.091360 0.179091 0.387031 0.052 Uiso 1 1 calc R . . . .
C12 C 0.9897(3) 0.3126(3) 0.32263(14) 0.0426(7) Uani 1 1 d . . . . .
H12 H 1.025936 0.276825 0.289556 0.051 Uiso 1 1 calc R . . . .
C13 C 0.8964(3) 0.4250(3) 0.31252(13) 0.0382(6) Uani 1 1 d . . . . .
H13 H 0.870195 0.462998 0.272754 0.046 Uiso 1 1 calc R . . . .
C14 C 0.4341(4) 0.4550(3) 0.3951(3) 0.0877(15) Uani 1 1 d . . . . .
H14A H 0.481496 0.450739 0.438262 0.132 Uiso 1 1 calc GR . . . .
H14B H 0.502266 0.435853 0.369317 0.132 Uiso 1 1 calc GR . . . .
H14C H 0.358328 0.387809 0.387044 0.132 Uiso 1 1 calc GR . . . .
C15 C 0.2614(4) 0.6051(4) 0.29847(15) 0.0685(11) Uani 1 1 d . . . . .
H15A H 0.190727 0.533678 0.296896 0.103 Uiso 1 1 calc GR . . . .
H15B H 0.326579 0.580522 0.272065 0.103 Uiso 1 1 calc GR . . . .
H15C H 0.214419 0.690362 0.284258 0.103 Uiso 1 1 calc GR . . . .
C16 C 0.2188(4) 0.6322(4) 0.42136(16) 0.0587(9) Uani 1 1 d . . . . .
H16A H 0.157624 0.553032 0.411593 0.088 Uiso 1 1 calc GR . . . .
H16B H 0.163294 0.714702 0.410666 0.088 Uiso 1 1 calc GR . . . .
H16C H 0.260632 0.632670 0.465226 0.088 Uiso 1 1 calc GR . . . .


_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 Fe2 2.4702(5) . ?
Fe1 S1 2.2720(6) . ?
Fe1 S2 2.2645(7) . ?
Fe1 P1 2.2143(7) . ?
Fe1 C1 1.763(3) . ?
Fe1 C2 1.773(3) . ?
Fe2 S1 2.2969(7) . ?
Fe2 S2 2.2821(7) . ?
Fe2 C3 1.788(3) . ?
Fe2 C4 1.786(3) . ?
Fe2 C5 1.800(3) . ?
S1 C6 1.783(3) . ?
S2 C7 1.810(2) . ?
P1 C14 1.804(3) . ?
P1 C15 1.797(3) . ?
P1 C16 1.802(3) . ?
O1 C1 1.148(3) . ?
O2 C2 1.143(3) . ?
O3 C3 1.141(3) . ?
O4 C4 1.139(3) . ?
O5 C5 1.140(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.332(3) . ?
C7 C8 1.467(3) . ?
C8 C9 1.398(4) . ?
C8 C13 1.404(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.396(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(4) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Fe1 Fe2 57.760(19) . . ?
S2 Fe1 Fe2 57.434(19) . . ?
S2 Fe1 S1 80.06(2) . . ?
P1 Fe1 Fe2 152.08(2) . . ?
P1 Fe1 S1 101.42(3) . . ?
P1 Fe1 S2 103.74(3) . . ?
C1 Fe1 Fe2 104.30(8) . . ?
C1 Fe1 S1 162.03(9) . . ?
C1 Fe1 S2 91.06(8) . . ?
C1 Fe1 P1 95.84(8) . . ?
C1 Fe1 C2 92.11(11) . . ?
C2 Fe1 Fe2 101.47(8) . . ?
C2 Fe1 S1 90.79(8) . . ?
C2 Fe1 S2 158.74(8) . . ?
C2 Fe1 P1 96.84(8) . . ?
S1 Fe2 Fe1 56.787(18) . . ?
S2 Fe2 Fe1 56.749(18) . . ?
S2 Fe2 S1 79.17(2) . . ?
C3 Fe2 Fe1 99.18(8) . . ?
C3 Fe2 S1 91.11(8) . . ?
C3 Fe2 S2 155.57(9) . . ?
C3 Fe2 C5 101.55(12) . . ?
C4 Fe2 Fe1 101.23(8) . . ?
C4 Fe2 S1 157.89(8) . . ?
C4 Fe2 S2 90.67(9) . . ?
C4 Fe2 C3 90.28(12) . . ?
C4 Fe2 C5 102.65(12) . . ?
C5 Fe2 Fe1 148.09(9) . . ?
C5 Fe2 S1 98.68(9) . . ?
C5 Fe2 S2 102.05(9) . . ?
Fe1 S1 Fe2 65.454(19) . . ?
C6 S1 Fe1 103.07(8) . . ?
C6 S1 Fe2 99.65(8) . . ?
Fe1 S2 Fe2 65.82(2) . . ?
C7 S2 Fe1 104.41(8) . . ?
C7 S2 Fe2 100.04(8) . . ?
C14 P1 Fe1 117.26(12) . . ?
C15 P1 Fe1 115.66(11) . . ?
C15 P1 C14 102.1(2) . . ?
C15 P1 C16 102.76(18) . . ?
C16 P1 Fe1 114.16(11) . . ?
C16 P1 C14 102.9(2) . . ?
O1 C1 Fe1 179.6(2) . . ?
O2 C2 Fe1 177.3(2) . . ?
O3 C3 Fe2 178.9(2) . . ?
O4 C4 Fe2 178.7(2) . . ?
O5 C5 Fe2 177.6(3) . . ?
S1 C6 H6 120.9 . . ?
C7 C6 S1 118.10(19) . . ?
C7 C6 H6 120.9 . . ?
C6 C7 S2 114.28(19) . . ?
C6 C7 C8 128.0(2) . . ?
C8 C7 S2 117.66(18) . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 C13 117.3(2) . . ?
C13 C8 C7 121.2(2) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.3(2) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
P1 C14 H14A 109.5 . . ?
P1 C14 H14B 109.5 . . ?
P1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C15 H15A 109.5 . . ?
P1 C15 H15B 109.5 . . ?
P1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C16 H16A 109.5 . . ?
P1 C16 H16B 109.5 . . ?
P1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_olex2_date_sample_data_collection 2022-03-08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.015
_oxdiff_exptl_absorpt_empirical_full_min 0.751
####################################################################### 
# 
# 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_ib169-150k
_database_code_depnum_ccdc_archive 'CCDC 2451919'
loop_
_audit_author_name
_audit_author_address
'Lucile Chatelain'
;Universite Bretagne Occidentale
France
;
_audit_update_record             
;
2025-05-16 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_audit_creation_date             2024-09-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H32 B F10 Fe2 Na O9 S2'
_chemical_formula_sum            'C38 H32 B F10 Fe2 Na O9 S2'
_chemical_formula_weight         1032.25
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H40 B1 F10 Fe2 O6 S2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.4643(9)
_cell_length_b                   19.6751(16)
_cell_length_c                   11.7454(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.553(10)
_cell_angle_gamma                90
_cell_volume                     2096.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5770
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.1950
_cell_measurement_theta_min      2.2530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 4 0.0119
0 5 1 0.1056
0 -5 -1 0.1115
-3 5 1 0.1892
-3 -5 -1 0.1458
0 0 -1 0.0223

_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.087
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0013 0.0024 4.2917 0.2250 -0.1850 0.0806
0.0002 5.0011 0.9982 0.0023 -0.0141 0.1904
-0.0002 -5.0011 -0.9982 -0.0023 0.0141 -0.1904
-3.0045 5.0021 1.1229 -0.2125 -0.1007 0.1669
-3.0048 -5.0000 -0.8736 -0.2170 -0.0725 -0.2140
0.0001 -0.0006 -1.0000 -0.0354 0.0493 -0.0168

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12255
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.809
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_detector_type            'Sapphire2, large Be window'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  48.00   1.00  120.00    --  -17.01  77.00-150.00   96
  2  ω     -1.00  95.00   1.00  120.00    --   17.79  77.00 -30.00   96
  3  ω      0.00  96.00   1.00  120.00    --   17.79  77.00  90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0729412000
_diffrn_orient_matrix_UB_12      -0.0066143000
_diffrn_orient_matrix_UB_13      0.0354054000
_diffrn_orient_matrix_UB_21      0.0267722000
_diffrn_orient_matrix_UB_22      0.0070264000
_diffrn_orient_matrix_UB_23      -0.0493468000
_diffrn_orient_matrix_UB_31      0.0085507000
_diffrn_orient_matrix_UB_32      0.0347348000
_diffrn_orient_matrix_UB_33      0.0167628000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    0.890
_reflns_Friedel_fraction_max     0.862
_reflns_number_gt                7225
_reflns_number_total             8000
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         4.043
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.246
_refine_ls_abs_structure_details 
;
 Flack x determined using 2405 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8000
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.1345
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.103
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1800P)²+54.2276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3651
_refine_ls_wR_factor_ref         0.3701
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), B1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,
 H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
 C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.3897(3) 0.18217(15) 0.3830(2) 0.0251(7) Uani 1 1 d . . . . .
Fe2 Fe 0.6083(3) 0.24597(15) 0.5054(3) 0.0259(7) Uani 1 1 d . . . . .
S1 S 0.4129(5) 0.2193(3) 0.5687(4) 0.0241(10) Uani 1 1 d . . . . .
S2 S 0.4305(5) 0.2937(3) 0.3623(4) 0.0246(10) Uani 1 1 d . . . . .
Na1 Na 0.5867(10) 0.4042(5) 0.8888(8) 0.035(2) Uani 1 1 d . . . . .
F1 F 0.1272(16) 0.1967(7) 0.6414(13) 0.041(3) Uani 1 1 d . . . . .
F2 F 0.0588(17) 0.1318(7) 0.8191(14) 0.044(3) Uani 1 1 d . . . . .
F3 F 0.1222(17) 0.1870(9) 1.0389(12) 0.052(4) Uani 1 1 d . . . . .
F4 F 0.2693(18) 0.3084(9) 1.0819(12) 0.051(4) Uani 1 1 d . . . . .
F5 F 0.3527(16) 0.3716(7) 0.9098(12) 0.037(3) Uani 1 1 d . . . . .
F6 F 0.4138(16) 0.4746(7) 0.7281(12) 0.040(3) Uani 1 1 d . . . . .
F7 F 0.259(2) 0.5871(8) 0.6492(19) 0.062(5) Uani 1 1 d . . . . .
F8 F -0.032(2) 0.5790(8) 0.5183(17) 0.056(4) Uani 1 1 d . . . . .
F9 F -0.1653(17) 0.4564(8) 0.4749(16) 0.053(4) Uani 1 1 d . . . . .
F10 F -0.0130(13) 0.3418(7) 0.5573(13) 0.036(3) Uani 1 1 d . . . . .
O1 O 0.070(2) 0.1631(9) 0.2907(18) 0.045(4) Uani 1 1 d . . . . .
O2 O 0.463(2) 0.1538(10) 0.1604(16) 0.049(5) Uani 1 1 d . . . . .
O3 O 0.469(2) 0.0438(9) 0.4730(17) 0.046(4) Uani 1 1 d . . . . .
O4 O 0.767(3) 0.1352(13) 0.653(2) 0.070(7) Uani 1 1 d . . . . .
O5 O 0.717(2) 0.3681(9) 0.6445(16) 0.044(4) Uani 1 1 d . . . . .
O6 O 0.8026(19) 0.2460(12) 0.3483(17) 0.051(5) Uani 1 1 d . . . . .
O7 O 0.666(2) 0.2947(10) 0.9511(16) 0.046(4) Uani 1 1 d . . . . .
O8 O 0.8113(17) 0.4465(9) 0.8820(15) 0.036(4) Uani 1 1 d . . . . .
O9 O 0.583(2) 0.4665(9) 1.0578(15) 0.043(4) Uani 1 1 d . . . . .
C1 C 0.192(3) 0.1688(10) 0.3248(19) 0.031(5) Uani 1 1 d . . . . .
C2 C 0.437(3) 0.1644(10) 0.254(2) 0.037(5) Uani 1 1 d . . . . .
C3 C 0.436(3) 0.0972(14) 0.439(2) 0.044(6) Uani 1 1 d . . . . .
C4 C 0.714(2) 0.189(2) 0.590(3) 0.082(15) Uani 1 1 d . . . . .
C5 C 0.687(2) 0.3240(12) 0.5876(19) 0.030(5) Uani 1 1 d . . . . .
C6 C 0.728(2) 0.2448(11) 0.412(2) 0.035(5) Uani 1 1 d . . . . .
C7 C 0.289(2) 0.2956(11) 0.5414(17) 0.025(4) Uani 1 1 d . . . . .
H7 H 0.184913 0.279716 0.507132 0.030 Uiso 1 1 calc R U . . .
C8 C 0.329(2) 0.3394(9) 0.4511(17) 0.025(4) Uani 1 1 d . . . . .
H8 H 0.398003 0.374852 0.496791 0.031 Uiso 1 1 calc R U . . .
C9 C 0.202(2) 0.3776(11) 0.3662(18) 0.025(4) Uani 1 1 d . . . . .
C10 C 0.215(3) 0.4467(11) 0.347(2) 0.031(5) Uani 1 1 d . . . . .
H10 H 0.301390 0.470757 0.389448 0.038 Uiso 1 1 calc R U . . .
C11 C 0.100(3) 0.4804(13) 0.264(2) 0.041(6) Uani 1 1 d . . . . .
H11 H 0.111226 0.527285 0.249510 0.049 Uiso 1 1 calc R U . . .
C12 C -0.031(3) 0.4477(13) 0.203(2) 0.044(6) Uani 1 1 d . . . . .
H12 H -0.109340 0.471461 0.149277 0.052 Uiso 1 1 calc R U . . .
C13 C -0.040(3) 0.3785(13) 0.226(2) 0.041(6) Uani 1 1 d . . . . .
H13 H -0.126966 0.354468 0.184978 0.049 Uiso 1 1 calc R U . . .
C14 C 0.071(2) 0.3443(13) 0.304(2) 0.035(5) Uani 1 1 d . . . . .
H14 H 0.059530 0.297218 0.316849 0.042 Uiso 1 1 calc R U . . .
C15 C 0.246(2) 0.2872(10) 0.7651(17) 0.024(4) Uani 1 1 d . . . . .
C16 C 0.168(2) 0.2263(11) 0.7502(17) 0.027(4) Uani 1 1 d . . . . .
C17 C 0.128(2) 0.1933(12) 0.838(2) 0.034(5) Uani 1 1 d . . . . .
C18 C 0.163(2) 0.2182(14) 0.952(2) 0.038(5) Uani 1 1 d . . . . .
C19 C 0.236(2) 0.2822(11) 0.9705(17) 0.026(4) Uani 1 1 d . . . . .
C20 C 0.277(2) 0.3133(12) 0.882(2) 0.031(5) Uani 1 1 d . . . . .
C21 C 0.209(2) 0.4031(11) 0.6406(18) 0.026(4) Uani 1 1 d . . . . .
C22 C 0.269(2) 0.4672(12) 0.6655(19) 0.030(5) Uani 1 1 d . . . . .
C23 C 0.194(3) 0.5263(12) 0.622(3) 0.045(6) Uani 1 1 d . . . . .
C24 C 0.050(3) 0.5250(13) 0.560(2) 0.041(6) Uani 1 1 d . . . . .
C25 C -0.022(2) 0.4614(13) 0.540(2) 0.036(5) Uani 1 1 d . . . . .
C26 C 0.061(3) 0.4036(12) 0.579(2) 0.035(5) Uani 1 1 d . . . . .
C27 C 0.722(4) 0.2532(17) 0.876(2) 0.061(8) Uani 1 1 d . . . . .
H27A H 0.816575 0.271034 0.868692 0.073 Uiso 1 1 calc R U . . .
H27B H 0.650864 0.249745 0.796262 0.073 Uiso 1 1 calc R U . . .
C28 C 0.744(3) 0.1839(16) 0.939(3) 0.050(6) Uani 1 1 d . . . . .
H28A H 0.660073 0.153278 0.902527 0.060 Uiso 1 1 calc R U . . .
H28B H 0.835922 0.162313 0.934008 0.060 Uiso 1 1 calc R U . . .
C29 C 0.751(4) 0.1973(15) 1.061(3) 0.058(8) Uani 1 1 d . . . . .
H29A H 0.718852 0.157441 1.099392 0.070 Uiso 1 1 calc R U . . .
H29B H 0.850725 0.211215 1.108370 0.070 Uiso 1 1 calc R U . . .
C30 C 0.640(3) 0.2562(14) 1.046(2) 0.047(6) Uani 1 1 d . . . . .
H30A H 0.537429 0.239195 1.024196 0.056 Uiso 1 1 calc R U . . .
H30B H 0.658893 0.283766 1.118931 0.056 Uiso 1 1 calc R U . . .
C31 C 0.942(4) 0.4090(14) 0.903(2) 0.051(7) Uani 1 1 d . . . . .
H31A H 0.941855 0.380923 0.832907 0.061 Uiso 1 1 calc R U . . .
H31B H 0.954830 0.378766 0.972536 0.061 Uiso 1 1 calc R U . . .
C32 C 1.070(3) 0.4637(15) 0.927(3) 0.050(7) Uani 1 1 d . . . . .
H32A H 1.131258 0.457427 0.872849 0.060 Uiso 1 1 calc R U . . .
H32B H 1.133107 0.460783 1.010332 0.060 Uiso 1 1 calc R U . . .
C33 C 0.989(3) 0.5317(15) 0.905(3) 0.055(8) Uani 1 1 d . . . . .
H33A H 0.985956 0.553604 0.980048 0.066 Uiso 1 1 calc R U . . .
H33B H 1.034530 0.563143 0.859922 0.066 Uiso 1 1 calc R U . . .
C34 C 0.837(3) 0.5104(13) 0.832(2) 0.041(6) Uani 1 1 d . . . . .
H34A H 0.762678 0.544427 0.838524 0.049 Uiso 1 1 calc R U . . .
H34B H 0.833450 0.505131 0.747656 0.049 Uiso 1 1 calc R U . . .
C35 C 0.544(5) 0.4433(17) 1.162(3) 0.064(9) Uani 1 1 d . . . . .
H35A H 0.622448 0.413064 1.209443 0.077 Uiso 1 1 calc R U . . .
H35B H 0.451023 0.417234 1.137204 0.077 Uiso 1 1 calc R U . . .
C36 C 0.527(3) 0.502(2) 1.232(3) 0.065(10) Uani 1 1 d . . . . .
H36A H 0.560493 0.490747 1.318021 0.078 Uiso 1 1 calc R U . . .
H36B H 0.422786 0.516377 1.211125 0.078 Uiso 1 1 calc R U . . .
C37 C 0.624(4) 0.5558(18) 1.201(3) 0.064(9) Uani 1 1 d . . . . .
H37A H 0.728214 0.550516 1.246999 0.076 Uiso 1 1 calc R U . . .
H37B H 0.589564 0.602138 1.212888 0.076 Uiso 1 1 calc R U . . .
C38 C 0.599(3) 0.5398(12) 1.067(3) 0.049(7) Uani 1 1 d . . . . .
H38A H 0.509088 0.562647 1.018026 0.059 Uiso 1 1 calc R U . . .
H38B H 0.684366 0.555081 1.040895 0.059 Uiso 1 1 calc R U . . .
B1 B 0.301(3) 0.3340(13) 0.669(2) 0.027(5) Uani 1 1 d . . . . .
H1 H 0.406845 0.346028 0.705640 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Fe2 2.495(4) . ?
Fe1 S1 2.251(6) . ?
Fe1 S2 2.252(6) . ?
Fe1 C1 1.82(3) . ?
Fe1 C2 1.74(3) . ?
Fe1 C3 1.80(3) . ?
Fe2 S1 2.243(6) . ?
Fe2 S2 2.219(6) . ?
Fe2 C4 1.63(5) . ?
Fe2 C5 1.85(2) . ?
Fe2 C6 1.79(3) . ?
S1 C7 1.88(2) . ?
S2 C8 1.84(2) . ?
Na1 F5 2.385(16) . ?
Na1 F6 2.530(17) . ?
Na1 O7 2.33(2) . ?
Na1 O8 2.305(19) . ?
Na1 O9 2.34(2) . ?
F1 C16 1.36(2) . ?
F2 C17 1.37(3) . ?
F3 C18 1.34(3) . ?
F4 C19 1.36(2) . ?
F5 C20 1.34(3) . ?
F6 C22 1.37(3) . ?
F7 C23 1.34(3) . ?
F8 C24 1.32(3) . ?
F9 C25 1.36(3) . ?
F10 C26 1.39(3) . ?
O1 C1 1.12(3) . ?
O2 C2 1.21(3) . ?
O3 C3 1.14(3) . ?
O4 C4 1.31(5) . ?
O5 C5 1.08(3) . ?
O6 C6 1.17(3) . ?
O7 C27 1.41(4) . ?
O7 C30 1.42(3) . ?
O8 C31 1.40(3) . ?
O8 C34 1.44(3) . ?
O9 C35 1.45(4) . ?
O9 C38 1.45(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.50(3) . ?
C7 B1 1.65(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.52(3) . ?
C9 C10 1.39(3) . ?
C9 C14 1.41(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.40(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.40(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.39(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.36(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.39(3) . ?
C15 C20 1.42(3) . ?
C15 B1 1.66(3) . ?
C16 C17 1.36(3) . ?
C17 C18 1.38(3) . ?
C18 C19 1.42(3) . ?
C19 C20 1.35(3) . ?
C21 C22 1.38(3) . ?
C21 C26 1.38(3) . ?
C21 B1 1.60(3) . ?
C22 C23 1.38(3) . ?
C23 C24 1.35(4) . ?
C24 C25 1.41(4) . ?
C25 C26 1.38(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.54(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.44(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.54(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.58(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.53(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.50(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.45(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.52(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.55(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
B1 H1 1.0000 . ?

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
S1 Fe1 Fe2 56.11(16) . . ?
S1 Fe1 S2 79.4(2) . . ?
S2 Fe1 Fe2 55.44(16) . . ?
C1 Fe1 Fe2 152.2(6) . . ?
C1 Fe1 S1 102.6(6) . . ?
C1 Fe1 S2 106.9(6) . . ?
C1 Fe1 C2 97.7(11) . . ?
C1 Fe1 C3 96.8(10) . . ?
C2 Fe1 Fe2 103.2(8) . . ?
C2 Fe1 S1 159.2(9) . . ?
C2 Fe1 S2 90.4(7) . . ?
C2 Fe1 C3 92.2(12) . . ?
C3 Fe1 Fe2 100.5(8) . . ?
C3 Fe1 S1 89.9(9) . . ?
C3 Fe1 S2 155.6(8) . . ?
S1 Fe2 Fe1 56.43(16) . . ?
S2 Fe2 Fe1 56.71(16) . . ?
S2 Fe2 S1 80.3(2) . . ?
C4 Fe2 Fe1 105.7(11) . . ?
C4 Fe2 S1 93.4(12) . . ?
C4 Fe2 S2 161.9(11) . . ?
C4 Fe2 C5 99.5(12) . . ?
C5 Fe2 Fe1 149.3(7) . . ?
C5 Fe2 S1 105.4(7) . . ?
C5 Fe2 S2 98.5(7) . . ?
C6 Fe2 Fe1 101.8(7) . . ?
C6 Fe2 S1 157.9(7) . . ?
C6 Fe2 S2 90.9(7) . . ?
C6 Fe2 C4 88.8(12) . . ?
C6 Fe2 C5 95.9(10) . . ?
Fe1 S1 Fe2 67.46(17) . . ?
C7 S1 Fe1 102.1(6) . . ?
C7 S1 Fe2 106.9(6) . . ?
Fe2 S2 Fe1 67.85(18) . . ?
C8 S2 Fe1 106.4(6) . . ?
C8 S2 Fe2 100.5(7) . . ?
F5 Na1 F6 78.6(6) . . ?
O7 Na1 F5 86.9(7) . . ?
O7 Na1 F6 145.4(7) . . ?
O7 Na1 O9 107.4(7) . . ?
O8 Na1 F5 173.4(7) . . ?
O8 Na1 F6 100.6(6) . . ?
O8 Na1 O7 97.2(7) . . ?
O8 Na1 O9 94.4(7) . . ?
O9 Na1 F5 79.4(7) . . ?
O9 Na1 F6 100.6(7) . . ?
C20 F5 Na1 130.9(13) . . ?
C22 F6 Na1 132.8(12) . . ?
C27 O7 Na1 119.1(16) . . ?
C27 O7 C30 111(2) . . ?
C30 O7 Na1 128.6(16) . . ?
C31 O8 Na1 125.6(17) . . ?
C34 O8 Na1 126.5(13) . . ?
C34 O8 C31 106.7(19) . . ?
C35 O9 Na1 128.2(16) . . ?
C35 O9 C38 107(2) . . ?
C38 O9 Na1 124.0(16) . . ?
O1 C1 Fe1 177.1(19) . . ?
O2 C2 Fe1 176(2) . . ?
O3 C3 Fe1 177(3) . . ?
O4 C4 Fe2 165(3) . . ?
O5 C5 Fe2 169(2) . . ?
O6 C6 Fe2 177(2) . . ?
S1 C7 H7 108.3 . . ?
C8 C7 S1 108.0(14) . . ?
C8 C7 H7 108.3 . . ?
C8 C7 B1 114.3(17) . . ?
B1 C7 S1 109.4(14) . . ?
B1 C7 H7 108.3 . . ?
S2 C8 H8 106.3 . . ?
C7 C8 S2 113.5(14) . . ?
C7 C8 H8 106.3 . . ?
C7 C8 C9 115.6(18) . . ?
C9 C8 S2 108.3(14) . . ?
C9 C8 H8 106.3 . . ?
C10 C9 C8 119.7(18) . . ?
C10 C9 C14 119(2) . . ?
C14 C9 C8 121.7(18) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119(2) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 123(2) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 121.7 . . ?
C13 C12 C11 117(2) . . ?
C13 C12 H12 121.7 . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122(2) . . ?
C14 C13 H13 118.9 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121(2) . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C20 112.9(18) . . ?
C16 C15 B1 130.7(18) . . ?
C20 C15 B1 116.4(18) . . ?
F1 C16 C15 119.1(17) . . ?
F1 C16 C17 116.5(19) . . ?
C17 C16 C15 124(2) . . ?
F2 C17 C16 122(2) . . ?
F2 C17 C18 116(2) . . ?
C16 C17 C18 122(2) . . ?
F3 C18 C17 122(2) . . ?
F3 C18 C19 122(2) . . ?
C19 C18 C17 116(2) . . ?
F4 C19 C18 117.0(19) . . ?
F4 C19 C20 122(2) . . ?
C20 C19 C18 121(2) . . ?
F5 C20 C15 119(2) . . ?
F5 C20 C19 117.0(19) . . ?
C19 C20 C15 124(2) . . ?
C22 C21 C26 113(2) . . ?
C22 C21 B1 125(2) . . ?
C26 C21 B1 121.7(19) . . ?
C21 C22 F6 120(2) . . ?
C23 C22 F6 116(2) . . ?
C23 C22 C21 124(2) . . ?
F7 C23 C22 121(3) . . ?
F7 C23 C24 118(2) . . ?
C22 C23 C24 121(2) . . ?
F8 C24 C23 125(3) . . ?
F8 C24 C25 117(2) . . ?
C25 C24 C23 118(2) . . ?
C24 C25 F9 121(2) . . ?
C26 C25 F9 121(2) . . ?
C26 C25 C24 118(2) . . ?
F10 C26 C21 118(2) . . ?
F10 C26 C25 117(2) . . ?
C25 C26 C21 125(2) . . ?
O7 C27 H27A 111.0 . . ?
O7 C27 H27B 111.0 . . ?
O7 C27 C28 104(2) . . ?
H27A C27 H27B 109.0 . . ?
C28 C27 H27A 111.0 . . ?
C28 C27 H27B 111.0 . . ?
C27 C28 H28A 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
C29 C28 C27 106(2) . . ?
C29 C28 H28A 110.5 . . ?
C29 C28 H28B 110.5 . . ?
C28 C29 H29A 111.7 . . ?
C28 C29 H29B 111.7 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 C28 100(2) . . ?
C30 C29 H29A 111.7 . . ?
C30 C29 H29B 111.7 . . ?
O7 C30 C29 103(2) . . ?
O7 C30 H30A 111.1 . . ?
O7 C30 H30B 111.1 . . ?
C29 C30 H30A 111.1 . . ?
C29 C30 H30B 111.1 . . ?
H30A C30 H30B 109.0 . . ?
O8 C31 H31A 110.7 . . ?
O8 C31 H31B 110.7 . . ?
O8 C31 C32 105(2) . . ?
H31A C31 H31B 108.8 . . ?
C32 C31 H31A 110.7 . . ?
C32 C31 H31B 110.7 . . ?
C31 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
C31 C32 C33 104(2) . . ?
H32A C32 H32B 108.9 . . ?
C33 C32 H32A 110.9 . . ?
C33 C32 H32B 110.9 . . ?
C32 C33 H33A 111.4 . . ?
C32 C33 H33B 111.4 . . ?
H33A C33 H33B 109.3 . . ?
C34 C33 C32 102(2) . . ?
C34 C33 H33A 111.4 . . ?
C34 C33 H33B 111.4 . . ?
O8 C34 C33 105(2) . . ?
O8 C34 H34A 110.7 . . ?
O8 C34 H34B 110.7 . . ?
C33 C34 H34A 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
O9 C35 H35A 109.8 . . ?
O9 C35 H35B 109.8 . . ?
O9 C35 C36 109(3) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
C35 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
C35 C36 C37 104(3) . . ?
H36A C36 H36B 109.0 . . ?
C37 C36 H36A 110.9 . . ?
C37 C36 H36B 110.9 . . ?
C36 C37 H37A 111.8 . . ?
C36 C37 H37B 111.8 . . ?
C36 C37 C38 100(2) . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37A 111.8 . . ?
C38 C37 H37B 111.8 . . ?
O9 C38 C37 105(2) . . ?
O9 C38 H38A 110.7 . . ?
O9 C38 H38B 110.7 . . ?
C37 C38 H38A 110.7 . . ?
C37 C38 H38B 110.7 . . ?
H38A C38 H38B 108.8 . . ?
C7 B1 H1 107.9 . . ?
C15 B1 C7 114.3(17) . . ?
C15 B1 H1 107.9 . . ?
C21 B1 C7 108.1(17) . . ?
C21 B1 C15 110.7(17) . . ?
C21 B1 H1 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 Fe2 C4 O4 -24(9) . . . . ?
Fe1 Fe2 C5 O5 55(12) . . . . ?
Fe1 S1 C7 C8 -50.7(14) . . . . ?
Fe1 S1 C7 B1 -175.6(12) . . . . ?
Fe1 S2 C8 C7 18.3(16) . . . . ?
Fe1 S2 C8 C9 -111.5(12) . . . . ?
Fe2 S1 C7 C8 19.2(15) . . . . ?
Fe2 S1 C7 B1 -105.7(13) . . . . ?
Fe2 S2 C8 C7 -51.5(15) . . . . ?
Fe2 S2 C8 C9 178.7(11) . . . . ?
S1 Fe2 C4 O4 32(9) . . . . ?
S1 Fe2 C5 O5 6(12) . . . . ?
S1 C7 C8 S2 20.2(18) . . . . ?
S1 C7 C8 C9 146.2(15) . . . . ?
S1 C7 B1 C15 -63(2) . . . . ?
S1 C7 B1 C21 173.5(13) . . . . ?
S2 Fe2 C4 O4 -37(11) . . . . ?
S2 Fe2 C5 O5 88(12) . . . . ?
S2 C8 C9 C10 -100(2) . . . . ?
S2 C8 C9 C14 78(2) . . . . ?
Na1 F5 C20 C15 -55(3) . . . . ?
Na1 F5 C20 C19 124.6(18) . . . . ?
Na1 F6 C22 C21 -31(3) . . . . ?
Na1 F6 C22 C23 153.8(17) . . . . ?
Na1 O7 C27 C28 -173.1(17) . . . . ?
Na1 O7 C30 C29 -166.4(19) . . . . ?
Na1 O8 C31 C32 -162.7(16) . . . . ?
Na1 O8 C34 C33 149.1(17) . . . . ?
Na1 O9 C35 C36 -168(2) . . . . ?
Na1 O9 C38 C37 -168.2(18) . . . . ?
F1 C16 C17 F2 3(3) . . . . ?
F1 C16 C17 C18 180(2) . . . . ?
F2 C17 C18 F3 -5(4) . . . . ?
F2 C17 C18 C19 180.0(19) . . . . ?
F3 C18 C19 F4 4(3) . . . . ?
F3 C18 C19 C20 180(2) . . . . ?
F4 C19 C20 F5 0(3) . . . . ?
F4 C19 C20 C15 179(2) . . . . ?
F6 C22 C23 F7 -5(4) . . . . ?
F6 C22 C23 C24 -180(2) . . . . ?
F7 C23 C24 F8 3(4) . . . . ?
F7 C23 C24 C25 -175(2) . . . . ?
F8 C24 C25 F9 5(3) . . . . ?
F8 C24 C25 C26 178(2) . . . . ?
F9 C25 C26 F10 -6(3) . . . . ?
F9 C25 C26 C21 176(2) . . . . ?
O7 C27 C28 C29 -20(3) . . . . ?
O8 C31 C32 C33 -5(3) . . . . ?
O9 C35 C36 C37 -26(4) . . . . ?
C4 Fe2 C5 O5 -90(12) . . . . ?
C5 Fe2 C4 O4 138(9) . . . . ?
C6 Fe2 C4 O4 -126(9) . . . . ?
C6 Fe2 C5 O5 180(100) . . . . ?
C7 C8 C9 C10 131(2) . . . . ?
C7 C8 C9 C14 -50(3) . . . . ?
C8 C7 B1 C15 176.0(18) . . . . ?
C8 C7 B1 C21 52(2) . . . . ?
C8 C9 C10 C11 177(2) . . . . ?
C8 C9 C14 C13 -178(2) . . . . ?
C9 C10 C11 C12 2(4) . . . . ?
C10 C9 C14 C13 1(4) . . . . ?
C10 C11 C12 C13 -2(4) . . . . ?
C11 C12 C13 C14 1(4) . . . . ?
C12 C13 C14 C9 0(4) . . . . ?
C14 C9 C10 C11 -2(3) . . . . ?
C15 C16 C17 F2 -176(2) . . . . ?
C15 C16 C17 C18 0(4) . . . . ?
C16 C15 C20 F5 179.4(18) . . . . ?
C16 C15 C20 C19 0(3) . . . . ?
C16 C15 B1 C7 -13(3) . . . . ?
C16 C15 B1 C21 110(2) . . . . ?
C16 C17 C18 F3 178(2) . . . . ?
C16 C17 C18 C19 3(3) . . . . ?
C17 C18 C19 F4 179(2) . . . . ?
C17 C18 C19 C20 -5(3) . . . . ?
C18 C19 C20 F5 -176(2) . . . . ?
C18 C19 C20 C15 3(3) . . . . ?
C20 C15 C16 F1 178.3(18) . . . . ?
C20 C15 C16 C17 -2(3) . . . . ?
C20 C15 B1 C7 169.7(18) . . . . ?
C20 C15 B1 C21 -68(2) . . . . ?
C21 C22 C23 F7 -179(2) . . . . ?
C21 C22 C23 C24 6(4) . . . . ?
C22 C21 C26 F10 -175.4(19) . . . . ?
C22 C21 C26 C25 3(3) . . . . ?
C22 C21 B1 C7 -117(2) . . . . ?
C22 C21 B1 C15 117(2) . . . . ?
C22 C23 C24 F8 178(2) . . . . ?
C22 C23 C24 C25 1(4) . . . . ?
C23 C24 C25 F9 -178(2) . . . . ?
C23 C24 C25 C26 -4(4) . . . . ?
C24 C25 C26 F10 -179(2) . . . . ?
C24 C25 C26 C21 3(4) . . . . ?
C26 C21 C22 F6 178.5(19) . . . . ?
C26 C21 C22 C23 -7(3) . . . . ?
C26 C21 B1 C7 58(3) . . . . ?
C26 C21 B1 C15 -68(3) . . . . ?
C27 O7 C30 C29 27(3) . . . . ?
C27 C28 C29 C30 35(3) . . . . ?
C28 C29 C30 O7 -38(3) . . . . ?
C30 O7 C27 C28 -5(3) . . . . ?
C31 O8 C34 C33 -43(3) . . . . ?
C31 C32 C33 C34 -19(3) . . . . ?
C32 C33 C34 O8 37(3) . . . . ?
C34 O8 C31 C32 29(2) . . . . ?
C35 O9 C38 C37 20(3) . . . . ?
C35 C36 C37 C38 36(4) . . . . ?
C36 C37 C38 O9 -34(3) . . . . ?
C38 O9 C35 C36 3(4) . . . . ?
B1 C7 C8 S2 142.2(15) . . . . ?
B1 C7 C8 C9 -92(2) . . . . ?
B1 C15 C16 F1 1(3) . . . . ?
B1 C15 C16 C17 -180(2) . . . . ?
B1 C15 C20 F5 -3(3) . . . . ?
B1 C15 C20 C19 178(2) . . . . ?
B1 C21 C22 F6 -6(3) . . . . ?
B1 C21 C22 C23 168(2) . . . . ?
B1 C21 C26 F10 9(3) . . . . ?
B1 C21 C26 C25 -172(2) . . . . ?

_olex2_date_sample_data_collection 2023-03-28
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.941
_oxdiff_exptl_absorpt_empirical_full_min 0.674
