#------------------------------------------------------------------------------
#$Date: 2026-03-04 12:17:56 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304753 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/04/7720465.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720465
loop_
_publ_author_name
'Bennour, Ines'
'Monnot, Victor'
'Schollhammer, Philippe'
'Chatelain, Lucile'
_publ_section_title
;
 Design of boron-decorated bimetallic iron complexes related to the active
 site of [FeFe]-hydrogenases and reactivity with hydride donors.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1915
_journal_page_last               1922
_journal_paper_doi               10.1039/d5dt02885j
_journal_volume                  55
_journal_year                    2026
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-16 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.553(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4643(9)
_cell_length_b                   19.6751(16)
_cell_length_c                   11.7454(10)
_cell_measurement_reflns_used    5770
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.1950
_cell_measurement_theta_min      2.2530
_cell_volume                     2096.5(3)
_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)'
_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_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_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_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.087
_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_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_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.1345
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02885j2.cif
_cod_data_source_block           ib169-150k
_cod_database_code               7720465
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C40 H40 B1 F10 Fe2 O6 S2'
_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.
;
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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 . . .
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'
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
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_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_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) . . . . ?
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
