#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:08:22 +0200 (Fri 05 de Apr de 2024) $
#$Revision: 290893 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/11/1571181.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_1571181
loop_
_publ_author_name
'Blundell, Toby J.'
'Rusbridge, Elizabeth K.'
'Pemberton, Rebecca E.'
'Brannan, Michael J.'
'Morritt, Alexander L.'
'Ogar, Joseph O.'
'Wallis, John D.'
'Akutsu, Hiroki'
'Nakazawa, Yasuhiro'
'Imajo, Shusaku'
'Martin, Lee'
_publ_section_title
;
 Introduction of new guest molecules into BEDT-TTF radical-cation salts
 with tris(oxalato)ferrate
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              1962
_journal_page_last               1975
_journal_paper_doi               10.1039/D4CE00099D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '4(C10 H8 S8), C6 Fe O12, C7 H6 O, H3 O'
_chemical_formula_sum            'C53 H41 Fe O14 S32'
_chemical_formula_weight         1983.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-02-28
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-02-28 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                89.485(5)
_cell_angle_beta                 86.524(6)
_cell_angle_gamma                62.861(9)
_cell_formula_units_Z            2
_cell_length_a                   10.2331(10)
_cell_length_b                   11.1922(9)
_cell_length_c                   35.2191(14)
_cell_measurement_reflns_used    7965
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.8160
_cell_measurement_theta_min      4.3870
_cell_volume                     3582.2(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.38a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.38a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.38a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -17.00   1.00   15.00    --  -33.50 -57.00 150.00   84
  2  ω     19.00 103.00   1.00   15.00    --   35.96  57.00-150.00   84
  3  ω     22.00  89.00   1.00   15.00    --   35.96-125.00  30.00   67
  4  ω     15.00 106.00   1.00   15.00    --   35.96  19.00 -90.00   91
  5  ω     34.00  84.00   1.00   15.00    --   35.96-125.00 -90.00   50
  6  ω     46.00  85.00   1.00   15.00    --   35.96-118.00 135.00   39
  7  ω     95.00 130.00   1.00   60.00    --  108.00  61.00 150.00   35
  8  ω     42.00  93.00   1.00   60.00    --  108.00 -45.00  60.00   51
  9  ω    107.00 167.00   1.00   60.00    --  108.00 111.00 120.00   60
 10  ω     87.00 157.00   1.00   60.00    --  108.00  30.00 120.00   70
 11  ω     46.00  84.00   1.00   60.00    --  108.00 -94.00  30.00   38
 12  ω     52.00  99.00   1.00   60.00    --  108.00 -94.00  90.00   47
 13  ω     76.00 102.00   1.00   60.00    --  108.00 -94.00 -60.00   26
 14  ω    150.00 175.00   1.00   60.00    --  108.00  61.00 150.00   25
 15  ω    102.00 173.00   1.00   60.00    --  108.00  77.00  60.00   71
 16  ω     94.00 170.00   1.00   60.00    --  108.00  61.00-150.00   76
 17  ω    -26.00   0.00   1.00   15.00    --  -33.50  57.00 -90.00   26
 18  ω    -17.00  12.00   1.00   15.00    --  -33.50  37.00 150.00   29
 19  ω     66.00 103.00   1.00   15.00    --   36.58  37.00 150.00   37
 20  ω    -30.00  49.00   1.00   15.00    --   36.58 -57.00   0.00   79
 21  ω     21.00  63.00   1.00   15.00    --   36.58  37.00 150.00   42
 22  ω    -31.00   9.00   1.00   15.00    --   36.58 -57.00  90.00   40
 23  ω     20.00  85.00   1.00   15.00    --   36.58  57.00 -30.00   65
 24  ω    138.00 170.00   1.00   60.00    --  108.00  77.00-180.00   32
 25  ω    102.00 127.00   1.00   60.00    --  108.00  77.00-180.00   25
 26  ω     38.00 119.00   1.00   60.00    --  108.00 -30.00 120.00   81
 27  ω     91.00 125.00   1.00   60.00    --  108.00  45.00 -30.00   34
 28  ω    131.00 157.00   1.00   60.00    --  108.00  45.00 -30.00   26
 29  ω     53.00  79.00   1.00   60.00    --  108.00 -94.00  60.00   26
 30  ω     49.00 109.00   1.00   60.00    --  108.00-111.00   0.00   60
 31  ω    108.00 133.00   1.00   60.00    --  108.00 111.00 150.00   25
 32  ω     43.00 111.00   1.00   60.00    --  108.00 -61.00-150.00   68
 33  ω     80.00 109.00   1.00   60.00    --  108.00-111.00-120.00   29
 34  ω     61.00  90.00   1.00   60.00    --  108.00 -94.00 150.00   29
 35  ω    113.00 139.00   1.00   60.00    --  108.00 111.00  30.00   26
 36  ω     46.00  80.00   1.00   60.00    --  108.00 -94.00-150.00   34
 37  ω     39.00  64.00   1.00   60.00    --  108.00 -30.00  30.00   25
 38  ω    -70.00 -35.00   1.00   15.00    --  -33.50 178.00 150.00   35
 39  ω     66.00  92.00   1.00   15.00    --   35.96 178.00-180.00   26
 40  ω    -17.00   9.00   1.00   15.00    --   35.96 -77.00-180.00   26
 41  ω     80.00 106.00   1.00   60.00    --  108.00-111.00  90.00   26
 42  ω     97.00 123.00   1.00   60.00    --  108.00  45.00-150.00   26
 43  ω    132.00 162.00   1.00   60.00    --  108.00  45.00-150.00   30
 44  ω     81.00 106.00   1.00   60.00    --  108.00 -94.00-180.00   25
 45  ω     46.00  72.00   1.00   60.00    --  108.00 -94.00-180.00   26
 46  ω    112.00 145.00   1.00   60.00    --  108.00 111.00  90.00   33
 47  ω     79.00 105.00   1.00   60.00    --  108.00 -94.00-120.00   26
 48  ω     83.00 109.00   1.00   60.00    --  108.00-111.00-180.00   26
 49  ω     50.00  76.00   1.00   60.00    --  108.00-111.00  90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.1241
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            30593
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.415
_diffrn_reflns_theta_min         4.440
_exptl_absorpt_coefficient_mu    10.948
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.38a (Rigaku Oxford Diffraction, 2021)
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            'clear black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       'black block'
_exptl_crystal_F_000             2018
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.869
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.514
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         13666
_refine_ls_number_restraints     1474
_refine_ls_restrained_S_all      1.443
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.1359
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3833
_refine_ls_wR_factor_ref         0.4348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9309
_reflns_number_total             13666
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00099d1.cif
_cod_data_source_block           rp3a_abs
_cod_depositor_comments
'Adding full bibliography for 1571179--1571183.cif.'
_cod_original_cell_volume        3582.2(5)
_cod_database_code               1571181
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.560
_shelx_estimated_absorpt_t_min   0.309
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 O14-H14A = O14-H14C = O14-H14B
 0.84 with sigma of 0.02
 H14A-H14B = H14B-H14C
 1.37 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C3D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C11B)=Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=FVAR(1)
 Sof(C11D)=Sof(H11A)=Sof(H11B)=Sof(C12D)=Sof(H12A)=Sof(H12B)=1-FVAR(2)
 Sof(C9D)=Sof(H9DA)=Sof(H9DB)=Sof(C10D)=Sof(H10A)=Sof(H10B)=FVAR(2)
6.a Free rotating group:
 O14(H14A,H14B,H14C)
6.b Secondary CH2 refined with riding coordinates:
 C1C(H1CA,H1CB), C1D(H1DA,H1DB), C2C(H2CA,H2CB), C2D(H2DA,H2DB), C9C(H9CA,
 H9CB), C9D(H9DA,H9DB), C10C(H10E,H10F), C10D(H10A,H10B), C11D(H11A,H11B),
 C12D(H12A,H12B), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C9B(H9BA,H9BB), C10B(H10C,
 H10D), C11B(H11C,H11D), C12B(H12C,H12D), C1A(H1AA,H1AB), C2A(H2AA,H2AB),
 C9A(H9AA,H9AB), C10A(H10G,H10H)
6.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
S1C S 0.7098(4) 0.7625(3) -0.11113(9) 0.0293(7) Uani 1 1 d . U . . .
S1D S 0.1662(4) 1.0241(3) -0.12369(9) 0.0301(7) Uani 1 1 d . U . . .
S2C S 0.4921(4) 0.6066(3) -0.08046(9) 0.0308(7) Uani 1 1 d . U . . .
S2D S -0.0366(4) 0.8565(3) -0.09224(9) 0.0335(8) Uani 1 1 d . U . . .
S3C S 0.8114(3) 0.7091(3) -0.03287(8) 0.0237(6) Uani 1 1 d . U . . .
S3D S 0.2727(4) 0.9729(3) -0.04594(8) 0.0243(6) Uani 1 1 d . U . . .
S4C S 0.6343(4) 0.5740(3) -0.00874(8) 0.0252(7) Uani 1 1 d . U . . .
S4D S 0.1105(4) 0.8244(3) -0.02129(8) 0.0253(7) Uani 1 1 d . U . . .
S5C S 0.9551(3) 0.6556(3) 0.04770(8) 0.0229(6) Uani 1 1 d . U . . .
S5D S 0.4212(4) 0.9201(3) 0.03469(8) 0.0251(7) Uani 1 1 d . U . . .
S6C S 0.7832(4) 0.5175(3) 0.07334(8) 0.0265(7) Uani 1 1 d . U . . .
S6D S 0.2594(4) 0.7711(3) 0.05946(8) 0.0249(6) Uani 1 1 d . U . . .
S7C S 1.1004(4) 0.6225(3) 0.11955(8) 0.0262(7) Uani 1 1 d . U . . .
S7D S 0.5890(4) 0.8637(3) 0.10409(9) 0.0290(7) Uani 1 1 d . U . . .
S8C S 0.8831(4) 0.4709(3) 0.15079(9) 0.0316(8) Uani 1 1 d . U . . .
S8D S 0.3980(5) 0.6935(3) 0.13334(9) 0.0353(8) Uani 1 1 d . U . . .
C1C C 0.5433(14) 0.7787(12) -0.1302(4) 0.026(2) Uani 1 1 d . U . . .
H1CA H 0.458372 0.852214 -0.116154 0.032 Uiso 1 1 calc R U . . .
H1CB H 0.542581 0.805307 -0.157116 0.032 Uiso 1 1 calc R U . . .
C1D C 0.0113(14) 1.0198(12) -0.1444(3) 0.024(2) Uani 1 1 d . U . . .
H1DA H -0.080693 1.089706 -0.131725 0.029 Uiso 1 1 calc R U . . .
H1DB H 0.012500 1.042093 -0.171636 0.029 Uiso 1 1 calc R U . . .
C2C C 0.5218(16) 0.6533(12) -0.1285(3) 0.027(2) Uani 1 1 d . U . . .
H2CA H 0.609737 0.577844 -0.140892 0.033 Uiso 1 1 calc R U . . .
H2CB H 0.436287 0.667983 -0.143081 0.033 Uiso 1 1 calc R U . . .
C2D C 0.0103(17) 0.8860(13) -0.1410(3) 0.030(3) Uani 1 1 d . U . . .
H2DA H 0.108572 0.813664 -0.149470 0.036 Uiso 1 1 calc R U . . .
H2DB H -0.062126 0.883155 -0.157965 0.036 Uiso 1 1 calc R U . . .
C3C C 0.6994(16) 0.6970(12) -0.0663(4) 0.031(2) Uani 1 1 d . U . . .
C3D C 0.1595(14) 0.9568(11) -0.0789(3) 0.023(2) Uani 1 1 d . U . . .
C4C C 0.6147(15) 0.6351(11) -0.0552(3) 0.028(2) Uani 1 1 d . U . . .
C4D C 0.0844(14) 0.8884(12) -0.0673(3) 0.026(2) Uani 1 1 d . U . . .
C5C C 0.7648(12) 0.6258(11) 0.0027(3) 0.019(2) Uani 1 1 d . U . . .
C5D C 0.2330(12) 0.8806(11) -0.0107(3) 0.017(2) Uani 1 1 d . U . . .
C6C C 0.8283(12) 0.6018(11) 0.0365(3) 0.020(2) Uani 1 1 d . U . . .
C6D C 0.3013(13) 0.8576(11) 0.0232(3) 0.019(2) Uani 1 1 d . U . . .
C7C C 0.9796(14) 0.5902(10) 0.0937(3) 0.022(2) Uani 1 1 d . U . . .
C7D C 0.4646(15) 0.8388(11) 0.0783(3) 0.025(2) Uani 1 1 d . U . . .
C8C C 0.8989(14) 0.5307(11) 0.1050(3) 0.023(2) Uani 1 1 d . U . . .
C8D C 0.3878(15) 0.7716(11) 0.0898(3) 0.026(2) Uani 1 1 d . U . . .
C9C C 1.0166(16) 0.6329(14) 0.1667(3) 0.031(3) Uani 1 1 d . U . . .
H9CA H 1.073478 0.652870 0.185246 0.038 Uiso 1 1 calc R U . . .
H9CB H 0.915604 0.708160 0.168046 0.038 Uiso 1 1 calc R U . . .
C9D C 0.482(3) 0.894(2) 0.1503(6) 0.025(5) Uani 0.59(3) 1 d . U P A 1
H9DA H 0.526523 0.925351 0.169451 0.030 Uiso 0.59(3) 1 calc R U P A 1
H9DB H 0.379923 0.964296 0.147619 0.030 Uiso 0.59(3) 1 calc R U P A 1
C10C C 1.0097(16) 0.5063(14) 0.1778(3) 0.033(3) Uani 1 1 d . U . . .
H10E H 0.978958 0.512550 0.205203 0.039 Uiso 1 1 calc R U . . .
H10F H 1.109599 0.430081 0.174093 0.039 Uiso 1 1 calc R U . . .
C10D C 0.479(3) 0.759(3) 0.1645(6) 0.029(5) Uani 0.59(3) 1 d . U P A 1
H10A H 0.423710 0.777744 0.189599 0.035 Uiso 0.59(3) 1 calc R U P A 1
H10B H 0.580848 0.690705 0.167916 0.035 Uiso 0.59(3) 1 calc R U P A 1
C11D C 0.560(5) 0.830(4) 0.1519(9) 0.034(6) Uani 0.41(3) 1 d . U P A 2
H11A H 0.639784 0.741010 0.158261 0.040 Uiso 0.41(3) 1 calc R U P A 2
H11B H 0.564643 0.898136 0.168505 0.040 Uiso 0.41(3) 1 calc R U P A 2
C12D C 0.420(4) 0.829(4) 0.1598(9) 0.029(6) Uani 0.41(3) 1 d . U P A 2
H12A H 0.340578 0.917227 0.153271 0.035 Uiso 0.41(3) 1 calc R U P A 2
H12B H 0.407452 0.817059 0.187472 0.035 Uiso 0.41(3) 1 calc R U P A 2
S1 S 0.3400(3) 0.0921(3) 0.53671(8) 0.0215(6) Uani 1 1 d . U . . .
S1B S 0.1921(4) -0.0518(3) 0.38087(9) 0.0293(7) Uani 1 1 d . U . . .
S2B S -0.1773(4) 0.1286(4) 0.41233(9) 0.0337(8) Uani 1 1 d . U . . .
S3B S 0.2500(3) 0.0187(3) 0.45697(8) 0.0216(6) Uani 1 1 d . U . . .
S4B S -0.0626(3) 0.1753(3) 0.48191(8) 0.0216(6) Uani 1 1 d . U . . .
S6B S 0.0271(3) 0.2422(3) 0.56146(8) 0.0245(7) Uani 1 1 d . U . . .
S7B S 0.4458(3) 0.1571(3) 0.60662(8) 0.0258(7) Uani 1 1 d . U . . .
S8B S 0.0788(4) 0.3299(3) 0.63547(8) 0.0305(8) Uani 1 1 d . U . . .
C1B C 0.039(2) -0.042(2) 0.3580(6) 0.027(5) Uani 0.59(3) 1 d . U P B 1
H1BA H 0.066425 -0.064262 0.330643 0.032 Uiso 0.59(3) 1 calc R U P B 1
H1BB H 0.010214 -0.109265 0.368941 0.032 Uiso 0.59(3) 1 calc R U P B 1
C2B C -0.092(2) 0.096(3) 0.3623(6) 0.019(4) Uani 0.59(3) 1 d . U P B 1
H2BA H -0.166258 0.103248 0.344539 0.023 Uiso 0.59(3) 1 calc R U P B 1
H2BB H -0.059519 0.164889 0.355631 0.023 Uiso 0.59(3) 1 calc R U P B 1
C3B C 0.1175(14) 0.0290(11) 0.4249(3) 0.022(2) Uani 1 1 d . U . . .
C4B C -0.0238(13) 0.0991(11) 0.4367(3) 0.021(2) Uani 1 1 d . U . . .
C5B C 0.1220(12) 0.1177(10) 0.4918(3) 0.017(2) Uani 1 1 d . U . . .
C6B C 0.1582(14) 0.1496(11) 0.5258(3) 0.022(2) Uani 1 1 d . U . . .
C7B C 0.2999(13) 0.1766(11) 0.5804(3) 0.022(2) Uani 1 1 d . U . . .
C8B C 0.1547(14) 0.2458(11) 0.5921(3) 0.024(2) Uani 1 1 d . U . . .
C9B C 0.3657(15) 0.1497(16) 0.6533(4) 0.035(3) Uani 1 1 d . U . . .
H9BA H 0.338706 0.075278 0.653473 0.043 Uiso 1 1 calc R U . . .
H9BB H 0.440248 0.129764 0.672280 0.043 Uiso 1 1 calc R U . . .
C10B C 0.2327(15) 0.2769(16) 0.6649(4) 0.036(3) Uani 1 1 d . U . . .
H10C H 0.262236 0.349574 0.665651 0.043 Uiso 1 1 calc R U . . .
H10D H 0.198921 0.266830 0.691095 0.043 Uiso 1 1 calc R U . . .
C11B C 0.023(3) 0.057(3) 0.3548(8) 0.021(6) Uani 0.41(3) 1 d . U P B 2
H11C H 0.004567 0.151465 0.356969 0.025 Uiso 0.41(3) 1 calc R U P B 2
H11D H 0.042839 0.030505 0.327527 0.025 Uiso 0.41(3) 1 calc R U P B 2
C12B C -0.114(4) 0.048(3) 0.3693(10) 0.023(6) Uani 0.41(3) 1 d . U P B 2
H12C H -0.091272 -0.047619 0.371843 0.028 Uiso 0.41(3) 1 calc R U P B 2
H12D H -0.190501 0.088943 0.350843 0.028 Uiso 0.41(3) 1 calc R U P B 2
S1A S 0.3335(5) 0.5733(4) 0.65154(9) 0.0381(9) Uani 1 1 d . U . . .
S2A S 0.7089(4) 0.4026(3) 0.62267(10) 0.0334(8) Uani 1 1 d . U . . .
S3A S 0.2896(3) 0.5054(3) 0.57464(8) 0.0248(7) Uani 1 1 d . U . . .
S4A S 0.6046(3) 0.3547(3) 0.55116(8) 0.0229(6) Uani 1 1 d . U . . .
S5A S 0.2064(3) 0.4315(3) 0.49366(8) 0.0226(6) Uani 1 1 d . U . . .
S6A S 0.5216(3) 0.2836(3) 0.47085(8) 0.0247(7) Uani 1 1 d . U . . .
S7A S 0.1031(3) 0.3767(3) 0.42303(8) 0.0270(7) Uani 1 1 d . U . . .
S8A S 0.4798(4) 0.2050(3) 0.39418(8) 0.0283(7) Uani 1 1 d . U . . .
C1A C 0.486(2) 0.5612(15) 0.6761(4) 0.042(3) Uani 1 1 d . U . . .
H1AA H 0.510564 0.633469 0.667431 0.051 Uiso 1 1 calc R U . . .
H1AB H 0.457111 0.576392 0.703659 0.051 Uiso 1 1 calc R U . . .
C2A C 0.6242(18) 0.4257(15) 0.6703(4) 0.036(3) Uani 1 1 d . U . . .
H2AA H 0.597324 0.352491 0.675621 0.043 Uiso 1 1 calc R U . . .
H2AB H 0.696367 0.419638 0.688655 0.043 Uiso 1 1 calc R U . . .
C3A C 0.4158(15) 0.4966(11) 0.6068(3) 0.025(2) Uani 1 1 d . U . . .
C4A C 0.5625(14) 0.4291(11) 0.5960(3) 0.022(2) Uani 1 1 d . U . . .
C5A C 0.4209(12) 0.4096(11) 0.5396(3) 0.017(2) Uani 1 1 d . U . . .
C6A C 0.3846(12) 0.3776(10) 0.5060(3) 0.0165(19) Uani 1 1 d . U . . .
C7A C 0.2533(14) 0.3531(10) 0.4483(3) 0.022(2) Uani 1 1 d . U . . .
C8A C 0.3959(14) 0.2855(10) 0.4377(3) 0.022(2) Uani 1 1 d . U . . .
C9A C 0.1893(14) 0.3249(11) 0.3752(3) 0.023(2) Uani 1 1 d . U . . .
H9AA H 0.118083 0.316369 0.358998 0.028 Uiso 1 1 calc R U . . .
H9AB H 0.210994 0.396550 0.364521 0.028 Uiso 1 1 calc R U . . .
C10A C 0.3283(14) 0.1955(12) 0.3729(3) 0.027(3) Uani 1 1 d . U . . .
H10G H 0.356926 0.167748 0.345814 0.033 Uiso 1 1 calc R U . . .
H10H H 0.309360 0.125440 0.385765 0.033 Uiso 1 1 calc R U . . .
Fe01 Fe 0.6079(3) 0.8454(2) 0.74720(6) 0.0301(6) Uani 1 1 d . . . . .
O1 O 0.4334(10) 0.9655(9) 0.7813(2) 0.0306(18) Uani 1 1 d . U . . .
O2 O 0.4450(11) 0.8673(10) 0.7141(2) 0.0319(18) Uani 1 1 d . U . . .
O3 O 0.1895(11) 1.0821(11) 0.7829(3) 0.038(2) Uani 1 1 d . U . . .
O4 O 0.2057(12) 0.9997(11) 0.7080(3) 0.042(3) Uani 1 1 d . U . . .
O5 O 0.6233(12) 0.6877(9) 0.7781(3) 0.036(2) Uani 1 1 d . U . . .
O6 O 0.7664(12) 0.6947(9) 0.7155(3) 0.036(2) Uani 1 1 d . U . . .
O7 O 0.7266(11) 0.4630(9) 0.7756(3) 0.035(2) Uani 1 1 d . U . . .
O8 O 0.8973(12) 0.4701(10) 0.7126(3) 0.043(3) Uani 1 1 d . U . . .
O9 O 0.6346(11) 0.9799(9) 0.7141(3) 0.0325(18) Uani 1 1 d . U . . .
O10 O 0.7378(11) 0.8900(9) 0.7796(3) 0.0328(17) Uani 1 1 d . U . . .
O11 O 0.7270(13) 1.1253(10) 0.7130(3) 0.042(2) Uani 1 1 d . U . . .
O12 O 0.8369(14) 1.0294(11) 0.7833(3) 0.046(3) Uani 1 1 d . U . . .
C1 C 0.3099(15) 1.0072(12) 0.7673(3) 0.027(2) Uani 1 1 d . U . . .
C2 C 0.3156(15) 0.9574(12) 0.7256(3) 0.024(2) Uani 1 1 d . U . . .
C3 C 0.7093(16) 0.5710(13) 0.7634(4) 0.030(2) Uani 1 1 d . U . . .
C4 C 0.8009(16) 0.5755(13) 0.7278(4) 0.033(3) Uani 1 1 d . U . . .
C5 C 0.7060(15) 1.0361(12) 0.7277(4) 0.029(2) Uani 1 1 d . U . . .
C6 C 0.7662(18) 0.9808(15) 0.7671(4) 0.039(3) Uani 1 1 d . U . . .
O13 O 0.663(2) 0.7272(16) 0.2554(5) 0.090(5) Uani 1 1 d . U . . .
C7 C 0.694(2) 0.5068(18) 0.2441(4) 0.047(3) Uani 1 1 d . U . . .
C8 C 0.831(2) 0.4404(17) 0.2590(4) 0.046(3) Uani 1 1 d . U . . .
H8 H 0.874938 0.488774 0.270194 0.055 Uiso 1 1 calc R U . . .
C9 C 0.9007(19) 0.3016(17) 0.2571(5) 0.042(3) Uani 1 1 d . U . . .
H9 H 0.989576 0.253276 0.269404 0.051 Uiso 1 1 calc R U . . .
C10 C 0.843(2) 0.2330(18) 0.2376(5) 0.050(4) Uani 1 1 d . U . . .
H10 H 0.894886 0.137960 0.234991 0.060 Uiso 1 1 calc R U . . .
C11 C 0.709(2) 0.303(2) 0.2219(5) 0.054(4) Uani 1 1 d . U . . .
H11 H 0.667602 0.255497 0.208810 0.064 Uiso 1 1 calc R U . . .
C12 C 0.636(2) 0.4384(19) 0.2249(5) 0.050(3) Uani 1 1 d . U . . .
H12 H 0.544304 0.486002 0.213738 0.060 Uiso 1 1 calc R U . . .
C13 C 0.611(3) 0.651(2) 0.2476(6) 0.071(5) Uani 1 1 d . U . . .
H13 H 0.508896 0.689361 0.243545 0.085 Uiso 1 1 calc R U . . .
O14 O 0.0678(13) 0.7945(12) 0.2579(4) 0.053(3) Uani 1 1 d DG . . . .
H14A H 0.016089 0.806725 0.238184 0.064 Uiso 1 1 d DG U . C -1
H14B H 0.034459 0.874225 0.268171 0.064 Uiso 1 1 d DG U . D -1
H14C H 0.110237 0.732914 0.264530 0.064 Uiso 1 1 d DG U . E -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
-6 -4 -5 0.0509
-2 -7 -1 0.0824
5 -1 5 0.0512
0 6 -1 0.0147
-6 0 5 0.0425
0 1 -23 0.0119
1 -1 22 0.0472
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
C3C S1C C1C 101.0(7) . . ?
C3D S1D C1D 101.0(6) . . ?
C4C S2C C2C 103.5(7) . . ?
C4D S2D C2D 101.8(7) . . ?
C5C S3C C3C 96.4(7) . . ?
C5D S3D C3D 94.8(6) . . ?
C5C S4C C4C 95.8(6) . . ?
C5D S4D C4D 95.7(6) . . ?
C6C S5C C7C 95.6(6) . . ?
C6D S5D C7D 95.5(6) . . ?
C8C S6C C6C 95.2(6) . . ?
C6D S6D C8D 95.3(6) . . ?
C7C S7C C9C 99.2(7) . . ?
C7D S7D C9D 95.4(9) . . ?
C7D S7D C11D 107.1(14) . . ?
C8C S8C C10C 103.4(6) . . ?
C8D S8D C10D 107.2(9) . . ?
C8D S8D C12D 92.6(12) . . ?
S1C C1C H1CA 108.5 . . ?
S1C C1C H1CB 108.5 . . ?
H1CA C1C H1CB 107.5 . . ?
C2C C1C S1C 115.2(9) . . ?
C2C C1C H1CA 108.5 . . ?
C2C C1C H1CB 108.5 . . ?
S1D C1D H1DA 108.9 . . ?
S1D C1D H1DB 108.9 . . ?
H1DA C1D H1DB 107.7 . . ?
C2D C1D S1D 113.5(9) . . ?
C2D C1D H1DA 108.9 . . ?
C2D C1D H1DB 108.9 . . ?
S2C C2C H2CA 108.8 . . ?
S2C C2C H2CB 108.8 . . ?
C1C C2C S2C 113.7(9) . . ?
C1C C2C H2CA 108.8 . . ?
C1C C2C H2CB 108.8 . . ?
H2CA C2C H2CB 107.7 . . ?
S2D C2D H2DA 109.3 . . ?
S2D C2D H2DB 109.3 . . ?
C1D C2D S2D 111.4(9) . . ?
C1D C2D H2DA 109.3 . . ?
C1D C2D H2DB 109.3 . . ?
H2DA C2D H2DB 108.0 . . ?
S3C C3C S1C 116.2(9) . . ?
C4C C3C S1C 126.9(11) . . ?
C4C C3C S3C 116.9(10) . . ?
S1D C3D S3D 115.3(8) . . ?
C4D C3D S1D 128.3(10) . . ?
C4D C3D S3D 116.3(9) . . ?
S2C C4C S4C 114.7(9) . . ?
C3C C4C S2C 129.3(10) . . ?
C3C C4C S4C 116.0(11) . . ?
S2D C4D S4D 115.0(8) . . ?
C3D C4D S2D 128.0(9) . . ?
C3D C4D S4D 117.0(10) . . ?
S3C C5C S4C 115.0(7) . . ?
C6C C5C S3C 121.4(10) . . ?
C6C C5C S4C 123.6(10) . . ?
S4D C5D S3D 116.1(7) . . ?
C6D C5D S3D 119.4(10) . . ?
C6D C5D S4D 124.4(10) . . ?
S5C C6C S6C 114.3(7) . . ?
C5C C6C S5C 123.2(10) . . ?
C5C C6C S6C 122.5(11) . . ?
S5D C6D S6D 114.9(7) . . ?
C5D C6D S5D 124.4(10) . . ?
C5D C6D S6D 120.5(10) . . ?
S7C C7C S5C 114.8(7) . . ?
C8C C7C S5C 116.6(10) . . ?
C8C C7C S7C 128.5(9) . . ?
S7D C7D S5D 116.9(8) . . ?
C8D C7D S5D 116.4(10) . . ?
C8D C7D S7D 126.5(9) . . ?
S6C C8C S8C 113.9(8) . . ?
C7C C8C S6C 118.3(9) . . ?
C7C C8C S8C 127.7(11) . . ?
S8D C8D S6D 116.7(8) . . ?
C7D C8D S6D 117.2(9) . . ?
C7D C8D S8D 126.0(11) . . ?
S7C C9C H9CA 109.0 . . ?
S7C C9C H9CB 109.0 . . ?
H9CA C9C H9CB 107.8 . . ?
C10C C9C S7C 112.7(9) . . ?
C10C C9C H9CA 109.0 . . ?
C10C C9C H9CB 109.0 . . ?
S7D C9D H9DA 109.5 . . ?
S7D C9D H9DB 109.5 . . ?
H9DA C9D H9DB 108.1 . . ?
C10D C9D S7D 110.5(16) . . ?
C10D C9D H9DA 109.5 . . ?
C10D C9D H9DB 109.5 . . ?
S8C C10C H10E 108.8 . . ?
S8C C10C H10F 108.8 . . ?
C9C C10C S8C 114.0(9) . . ?
C9C C10C H10E 108.8 . . ?
C9C C10C H10F 108.8 . . ?
H10E C10C H10F 107.6 . . ?
S8D C10D H10A 108.7 . . ?
S8D C10D H10B 108.7 . . ?
C9D C10D S8D 114.3(16) . . ?
C9D C10D H10A 108.7 . . ?
C9D C10D H10B 108.7 . . ?
H10A C10D H10B 107.6 . . ?
S7D C11D H11A 109.0 . . ?
S7D C11D H11B 109.0 . . ?
H11A C11D H11B 107.8 . . ?
C12D C11D S7D 113(3) . . ?
C12D C11D H11A 109.0 . . ?
C12D C11D H11B 109.0 . . ?
S8D C12D H12A 108.6 . . ?
S8D C12D H12B 108.6 . . ?
C11D C12D S8D 115(3) . . ?
C11D C12D H12A 108.6 . . ?
C11D C12D H12B 108.6 . . ?
H12A C12D H12B 107.6 . . ?
C6B S1 C7B 95.7(6) . . ?
C3B S1B C1B 104.1(8) . . ?
C3B S1B C11B 94.3(10) . . ?
C4B S2B C2B 99.4(8) . . ?
C12B S2B C4B 106.5(12) . . ?
C5B S3B C3B 94.9(5) . . ?
C4B S4B C5B 95.1(5) . . ?
C6B S6B C8B 94.9(6) . . ?
C7B S7B C9B 98.0(7) . . ?
C8B S8B C10B 104.5(6) . . ?
S1B C1B H1BA 109.2 . . ?
S1B C1B H1BB 109.2 . . ?
H1BA C1B H1BB 107.9 . . ?
C2B C1B S1B 112.2(16) . . ?
C2B C1B H1BA 109.2 . . ?
C2B C1B H1BB 109.2 . . ?
S2B C2B H2BA 109.4 . . ?
S2B C2B H2BB 109.4 . . ?
C1B C2B S2B 111.3(16) . . ?
C1B C2B H2BA 109.4 . . ?
C1B C2B H2BB 109.4 . . ?
H2BA C2B H2BB 108.0 . . ?
S1B C3B S3B 114.6(7) . . ?
C4B C3B S1B 128.4(10) . . ?
C4B C3B S3B 117.0(9) . . ?
S2B C4B S4B 114.7(7) . . ?
C3B C4B S2B 128.1(9) . . ?
C3B C4B S4B 117.2(9) . . ?
S3B C5B S4B 115.8(6) . . ?
C6B C5B S3B 123.5(10) . . ?
C6B C5B S4B 120.7(9) . . ?
S6B C6B S1 115.6(7) . . ?
C5B C6B S1 121.7(10) . . ?
C5B C6B S6B 122.6(10) . . ?
S7B C7B S1 117.9(7) . . ?
C8B C7B S1 116.4(10) . . ?
C8B C7B S7B 125.6(9) . . ?
S8B C8B S6B 115.1(7) . . ?
C7B C8B S6B 117.0(9) . . ?
C7B C8B S8B 127.8(10) . . ?
S7B C9B H9BA 109.0 . . ?
S7B C9B H9BB 109.0 . . ?
H9BA C9B H9BB 107.8 . . ?
C10B C9B S7B 112.9(10) . . ?
C10B C9B H9BA 109.0 . . ?
C10B C9B H9BB 109.0 . . ?
S8B C10B H10C 108.1 . . ?
S8B C10B H10D 108.1 . . ?
C9B C10B S8B 116.9(10) . . ?
C9B C10B H10C 108.1 . . ?
C9B C10B H10D 108.1 . . ?
H10C C10B H10D 107.3 . . ?
S1B C11B H11C 108.7 . . ?
S1B C11B H11D 108.7 . . ?
H11C C11B H11D 107.6 . . ?
C12B C11B S1B 114(2) . . ?
C12B C11B H11C 108.7 . . ?
C12B C11B H11D 108.7 . . ?
S2B C12B H12C 109.5 . . ?
S2B C12B H12D 109.5 . . ?
C11B C12B S2B 111(2) . . ?
C11B C12B H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
H12C C12B H12D 108.1 . . ?
C3A S1A C1A 102.9(7) . . ?
C4A S2A C2A 101.0(7) . . ?
C5A S3A C3A 95.1(6) . . ?
C4A S4A C5A 96.1(6) . . ?
C6A S5A C7A 95.9(6) . . ?
C6A S6A C8A 94.8(6) . . ?
C7A S7A C9A 101.2(6) . . ?
C8A S8A C10A 101.3(6) . . ?
S1A C1A H1AA 108.8 . . ?
S1A C1A H1AB 108.8 . . ?
H1AA C1A H1AB 107.7 . . ?
C2A C1A S1A 113.9(11) . . ?
C2A C1A H1AA 108.8 . . ?
C2A C1A H1AB 108.8 . . ?
S2A C2A H2AA 109.1 . . ?
S2A C2A H2AB 109.1 . . ?
C1A C2A S2A 112.6(9) . . ?
C1A C2A H2AA 109.1 . . ?
C1A C2A H2AB 109.1 . . ?
H2AA C2A H2AB 107.8 . . ?
S3A C3A S1A 113.5(8) . . ?
C4A C3A S1A 127.9(10) . . ?
C4A C3A S3A 118.5(9) . . ?
S2A C4A S4A 116.7(7) . . ?
C3A C4A S2A 127.6(9) . . ?
C3A C4A S4A 115.6(10) . . ?
S3A C5A S4A 114.8(6) . . ?
C6A C5A S3A 122.3(9) . . ?
C6A C5A S4A 122.9(9) . . ?
S5A C6A S6A 115.4(6) . . ?
C5A C6A S5A 124.0(9) . . ?
C5A C6A S6A 120.6(9) . . ?
S7A C7A S5A 114.2(7) . . ?
C8A C7A S5A 117.3(9) . . ?
C8A C7A S7A 128.5(9) . . ?
S8A C8A S6A 114.1(7) . . ?
C7A C8A S6A 116.6(9) . . ?
C7A C8A S8A 129.2(9) . . ?
S7A C9A H9AA 108.6 . . ?
S7A C9A H9AB 108.6 . . ?
H9AA C9A H9AB 107.5 . . ?
C10A C9A S7A 114.8(8) . . ?
C10A C9A H9AA 108.6 . . ?
C10A C9A H9AB 108.6 . . ?
S8A C10A H10G 108.8 . . ?
S8A C10A H10H 108.8 . . ?
C9A C10A S8A 113.6(9) . . ?
C9A C10A H10G 108.8 . . ?
C9A C10A H10H 108.8 . . ?
H10G C10A H10H 107.7 . . ?
O1 Fe01 O2 80.4(4) . . ?
O1 Fe01 O5 88.9(4) . . ?
O1 Fe01 O6 167.2(5) . . ?
O1 Fe01 O10 89.0(4) . . ?
O2 Fe01 O5 100.0(5) . . ?
O2 Fe01 O10 161.1(4) . . ?
O5 Fe01 O10 95.3(4) . . ?
O6 Fe01 O2 94.8(4) . . ?
O6 Fe01 O5 80.2(4) . . ?
O6 Fe01 O10 98.7(4) . . ?
O9 Fe01 O1 101.2(4) . . ?
O9 Fe01 O2 86.6(4) . . ?
O9 Fe01 O5 168.8(4) . . ?
O9 Fe01 O6 90.3(4) . . ?
O9 Fe01 O10 80.2(4) . . ?
C1 O1 Fe01 115.6(8) . . ?
C2 O2 Fe01 115.3(8) . . ?
C3 O5 Fe01 115.7(9) . . ?
C4 O6 Fe01 115.2(9) . . ?
C5 O9 Fe01 116.1(8) . . ?
C6 O10 Fe01 114.9(9) . . ?
O1 C1 C2 115.0(11) . . ?
O3 C1 O1 126.6(12) . . ?
O3 C1 C2 118.4(12) . . ?
O2 C2 C1 112.4(11) . . ?
O4 C2 O2 126.5(12) . . ?
O4 C2 C1 121.0(12) . . ?
O5 C3 C4 113.5(12) . . ?
O7 C3 O5 126.7(14) . . ?
O7 C3 C4 119.7(12) . . ?
O6 C4 C3 114.8(11) . . ?
O8 C4 O6 124.8(14) . . ?
O8 C4 C3 120.4(13) . . ?
O9 C5 C6 113.1(13) . . ?
O11 C5 O9 126.1(12) . . ?
O11 C5 C6 120.7(14) . . ?
O10 C6 O12 125.9(13) . . ?
O10 C6 C5 115.4(14) . . ?
O12 C6 C5 118.7(15) . . ?
C8 C7 C13 120.6(19) . . ?
C12 C7 C8 121.2(17) . . ?
C12 C7 C13 118.2(19) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 117.9(17) . . ?
C9 C8 H8 121.0 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(17) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(18) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(19) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0(18) . . ?
C11 C12 H12 120.0 . . ?
O13 C13 C7 125(3) . . ?
O13 C13 H13 117.6 . . ?
C7 C13 H13 117.6 . . ?
H14A O14 H14B 104.4 . . ?
H14A O14 H14C 122.3 . . ?
H14B O14 H14C 131.8 . . ?
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
S1C C1C 1.801(14) . ?
S1C C3C 1.752(13) . ?
S1D C1D 1.805(14) . ?
S1D C3D 1.753(12) . ?
S2C C2C 1.814(13) . ?
S2C C4C 1.724(15) . ?
S2D C2D 1.824(12) . ?
S2D C4D 1.725(15) . ?
S3C C3C 1.739(15) . ?
S3C C5C 1.724(11) . ?
S3D C3D 1.754(13) . ?
S3D C5D 1.754(11) . ?
S4C C4C 1.753(12) . ?
S4C C5C 1.749(14) . ?
S4D C4D 1.750(11) . ?
S4D C5D 1.698(13) . ?
S5C C6C 1.726(14) . ?
S5C C7C 1.757(11) . ?
S5D C6D 1.735(14) . ?
S5D C7D 1.753(12) . ?
S6C C6C 1.757(12) . ?
S6C C8C 1.730(14) . ?
S6D C6D 1.745(12) . ?
S6D C8D 1.745(14) . ?
S7C C7C 1.742(14) . ?
S7C C9C 1.803(13) . ?
S7D C7D 1.731(14) . ?
S7D C9D 1.85(2) . ?
S7D C11D 1.76(3) . ?
S8C C8C 1.766(11) . ?
S8C C10C 1.834(16) . ?
S8D C8D 1.744(12) . ?
S8D C10D 1.76(3) . ?
S8D C12D 1.89(3) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.516(19) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C2D 1.506(17) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3C C4C 1.37(2) . ?
C3D C4D 1.36(2) . ?
C5C C6C 1.358(17) . ?
C5D C6D 1.381(17) . ?
C7C C8C 1.32(2) . ?
C7D C8D 1.36(2) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C9C C10C 1.50(2) . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C9D C10D 1.59(4) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C10D H10A 0.9900 . ?
C10D H10B 0.9900 . ?
C11D H11A 0.9900 . ?
C11D H11B 0.9900 . ?
C11D C12D 1.44(6) . ?
C12D H12A 0.9900 . ?
C12D H12B 0.9900 . ?
S1 C6B 1.735(13) . ?
S1 C7B 1.740(11) . ?
S1B C1B 1.77(2) . ?
S1B C3B 1.748(12) . ?
S1B C11B 1.89(3) . ?
S2B C2B 1.88(2) . ?
S2B C4B 1.732(12) . ?
S2B C12B 1.70(3) . ?
S3B C3B 1.780(12) . ?
S3B C5B 1.719(11) . ?
S4B C4B 1.749(11) . ?
S4B C5B 1.753(11) . ?
S6B C6B 1.732(12) . ?
S6B C8B 1.758(13) . ?
S7B C7B 1.731(13) . ?
S7B C9B 1.812(14) . ?
S8B C8B 1.743(12) . ?
S8B C10B 1.799(13) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.51(3) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.333(17) . ?
C5B C6B 1.371(17) . ?
C7B C8B 1.363(17) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C9B C10B 1.489(18) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C11B C12B 1.51(5) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
S1A C1A 1.783(18) . ?
S1A C3A 1.769(12) . ?
S2A C2A 1.804(15) . ?
S2A C4A 1.725(13) . ?
S3A C3A 1.739(14) . ?
S3A C5A 1.729(11) . ?
S4A C4A 1.728(11) . ?
S4A C5A 1.765(12) . ?
S5A C6A 1.722(12) . ?
S5A C7A 1.759(12) . ?
S6A C6A 1.753(11) . ?
S6A C8A 1.781(12) . ?
S7A C7A 1.738(12) . ?
S7A C9A 1.824(12) . ?
S8A C8A 1.749(12) . ?
S8A C10A 1.808(15) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C2A 1.53(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.368(19) . ?
C5A C6A 1.358(17) . ?
C7A C8A 1.332(18) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.495(15) . ?
C10A H10G 0.9900 . ?
C10A H10H 0.9900 . ?
Fe01 O1 2.005(9) . ?
Fe01 O2 2.014(10) . ?
Fe01 O5 2.015(10) . ?
Fe01 O6 2.010(9) . ?
Fe01 O9 2.002(10) . ?
Fe01 O10 2.030(10) . ?
O1 C1 1.262(17) . ?
O2 C2 1.288(16) . ?
O3 C1 1.228(16) . ?
O4 C2 1.211(17) . ?
O5 C3 1.288(15) . ?
O6 C4 1.292(18) . ?
O7 C3 1.218(18) . ?
O8 C4 1.241(16) . ?
O9 C5 1.275(18) . ?
O10 C6 1.25(2) . ?
O11 C5 1.218(19) . ?
O12 C6 1.25(2) . ?
C1 C2 1.562(16) . ?
C3 C4 1.53(2) . ?
C5 C6 1.559(17) . ?
O13 C13 1.24(3) . ?
C7 C8 1.39(3) . ?
C7 C12 1.37(3) . ?
C7 C13 1.44(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.38(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.37(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.38(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.35(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
O14 H14A 0.8707 . ?
O14 H14B 0.8693 . ?
O14 H14C 0.6745 . ?
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
S1C C1C C2C S2C 67.2(12) . . . . ?
S1C C3C C4C S2C -1.8(17) . . . . ?
S1C C3C C4C S4C 177.5(7) . . . . ?
S1D C1D C2D S2D 72.4(11) . . . . ?
S1D C3D C4D S2D -4.6(18) . . . . ?
S1D C3D C4D S4D 175.9(7) . . . . ?
S3C C3C C4C S2C 179.7(7) . . . . ?
S3C C3C C4C S4C -1.1(13) . . . . ?
S3C C5C C6C S5C 2.1(14) . . . . ?
S3C C5C C6C S6C 179.9(6) . . . . ?
S3D C3D C4D S2D 179.2(7) . . . . ?
S3D C3D C4D S4D -0.4(13) . . . . ?
S3D C5D C6D S5D 2.8(14) . . . . ?
S3D C5D C6D S6D 177.8(5) . . . . ?
S4C C5C C6C S5C -179.0(6) . . . . ?
S4C C5C C6C S6C -1.2(14) . . . . ?
S4D C5D C6D S5D -177.5(6) . . . . ?
S4D C5D C6D S6D -2.5(14) . . . . ?
S5C C7C C8C S6C 2.3(13) . . . . ?
S5C C7C C8C S8C -172.8(6) . . . . ?
S5D C7D C8D S6D 1.5(13) . . . . ?
S5D C7D C8D S8D -174.7(7) . . . . ?
S7C C7C C8C S6C 177.8(6) . . . . ?
S7C C7C C8C S8C 2.8(17) . . . . ?
S7C C9C C10C S8C -68.1(12) . . . . ?
S7D C7D C8D S6D 175.6(7) . . . . ?
S7D C7D C8D S8D -0.5(17) . . . . ?
S7D C9D C10D S8D -60(2) . . . . ?
S7D C11D C12D S8D 63(4) . . . . ?
C1C S1C C3C S3C -162.6(7) . . . . ?
C1C S1C C3C C4C 18.8(12) . . . . ?
C1D S1D C3D S3D -168.4(6) . . . . ?
C1D S1D C3D C4D 15.3(12) . . . . ?
C2C S2C C4C S4C -170.3(6) . . . . ?
C2C S2C C4C C3C 9.0(12) . . . . ?
C2D S2D C4D S4D -162.2(7) . . . . ?
C2D S2D C4D C3D 18.2(13) . . . . ?
C3C S1C C1C C2C -51.6(10) . . . . ?
C3C S3C C5C S4C -1.4(7) . . . . ?
C3C S3C C5C C6C 177.6(9) . . . . ?
C3D S1D C1D C2D -49.5(10) . . . . ?
C3D S3D C5D S4D -1.8(7) . . . . ?
C3D S3D C5D C6D 178.0(9) . . . . ?
C4C S2C C2C C1C -40.7(11) . . . . ?
C4C S4C C5C S3C 0.9(7) . . . . ?
C4C S4C C5C C6C -178.0(10) . . . . ?
C4D S2D C2D C1D -51.1(11) . . . . ?
C4D S4D C5D S3D 1.6(7) . . . . ?
C4D S4D C5D C6D -178.1(10) . . . . ?
C5C S3C C3C S1C -177.2(7) . . . . ?
C5C S3C C3C C4C 1.5(10) . . . . ?
C5C S4C C4C S2C 179.4(6) . . . . ?
C5C S4C C4C C3C 0.1(10) . . . . ?
C5D S3D C3D S1D -175.5(6) . . . . ?
C5D S3D C3D C4D 1.2(10) . . . . ?
C5D S4D C4D S2D 179.6(7) . . . . ?
C5D S4D C4D C3D -0.7(10) . . . . ?
C6C S5C C7C S7C -178.3(6) . . . . ?
C6C S5C C7C C8C -2.1(10) . . . . ?
C6C S6C C8C S8C 174.6(6) . . . . ?
C6C S6C C8C C7C -1.2(10) . . . . ?
C6D S5D C7D S7D 179.3(7) . . . . ?
C6D S5D C7D C8D -6.0(10) . . . . ?
C6D S6D C8D S8D -179.7(7) . . . . ?
C6D S6D C8D C7D 3.8(10) . . . . ?
C7C S5C C6C S6C 1.3(7) . . . . ?
C7C S5C C6C C5C 179.3(9) . . . . ?
C7C S7C C9C C10C 59.6(11) . . . . ?
C7D S5D C6D S6D 8.5(7) . . . . ?
C7D S5D C6D C5D -176.3(10) . . . . ?
C7D S7D C9D C10D 68.3(17) . . . . ?
C7D S7D C11D C12D -17(3) . . . . ?
C8C S6C C6C S5C -0.4(7) . . . . ?
C8C S6C C6C C5C -178.4(9) . . . . ?
C8C S8C C10C C9C 34.9(11) . . . . ?
C8D S6D C6D S5D -7.9(7) . . . . ?
C8D S6D C6D C5D 176.7(9) . . . . ?
C8D S8D C10D C9D 15(2) . . . . ?
C8D S8D C12D C11D -70(3) . . . . ?
C9C S7C C7C S5C 148.2(7) . . . . ?
C9C S7C C7C C8C -27.4(12) . . . . ?
C9D S7D C7D S5D 134.7(10) . . . . ?
C9D S7D C7D C8D -39.4(13) . . . . ?
C10C S8C C8C S6C -177.1(6) . . . . ?
C10C S8C C8C C7C -1.9(12) . . . . ?
C10D S8D C8D S6D -158.5(11) . . . . ?
C10D S8D C8D C7D 17.6(15) . . . . ?
C11D S7D C7D S5D 157.7(16) . . . . ?
C11D S7D C7D C8D -16.4(19) . . . . ?
C12D S8D C8D S6D -139.7(13) . . . . ?
C12D S8D C8D C7D 36.5(16) . . . . ?
S1 C7B C8B S6B -0.6(14) . . . . ?
S1 C7B C8B S8B 174.9(8) . . . . ?
S1B C1B C2B S2B -72(2) . . . . ?
S1B C3B C4B S2B 2(2) . . . . ?
S1B C3B C4B S4B -176.8(8) . . . . ?
S1B C11B C12B S2B 73(3) . . . . ?
S3B C3B C4B S2B 179.5(8) . . . . ?
S3B C3B C4B S4B 1.1(15) . . . . ?
S3B C5B C6B S1 0.2(17) . . . . ?
S3B C5B C6B S6B -176.5(7) . . . . ?
S4B C5B C6B S1 179.0(6) . . . . ?
S4B C5B C6B S6B 2.3(16) . . . . ?
S7B C7B C8B S6B -176.1(7) . . . . ?
S7B C7B C8B S8B -0.5(19) . . . . ?
S7B C9B C10B S8B 61.1(16) . . . . ?
C1B S1B C3B S3B 173.2(10) . . . . ?
C1B S1B C3B C4B -8.8(16) . . . . ?
C2B S2B C4B S4B 157.6(11) . . . . ?
C2B S2B C4B C3B -20.8(15) . . . . ?
C3B S1B C1B C2B 44.5(19) . . . . ?
C3B S1B C11B C12B -61(2) . . . . ?
C3B S3B C5B S4B 1.4(8) . . . . ?
C3B S3B C5B C6B -179.7(11) . . . . ?
C4B S2B C2B C1B 55.4(19) . . . . ?
C4B S2B C12B C11B -37(3) . . . . ?
C4B S4B C5B S3B -1.0(8) . . . . ?
C4B S4B C5B C6B -179.9(11) . . . . ?
C5B S3B C3B S1B 176.7(7) . . . . ?
C5B S3B C3B C4B -1.5(11) . . . . ?
C5B S4B C4B S2B -178.7(7) . . . . ?
C5B S4B C4B C3B -0.1(11) . . . . ?
C6B S1 C7B S7B 179.8(8) . . . . ?
C6B S1 C7B C8B 4.0(11) . . . . ?
C6B S6B C8B S8B -179.2(8) . . . . ?
C6B S6B C8B C7B -3.1(11) . . . . ?
C7B S1 C6B S6B -6.1(8) . . . . ?
C7B S1 C6B C5B 176.9(11) . . . . ?
C7B S7B C9B C10B -64.0(13) . . . . ?
C8B S6B C6B S1 5.8(8) . . . . ?
C8B S6B C6B C5B -177.3(11) . . . . ?
C8B S8B C10B C9B -20.5(15) . . . . ?
C9B S7B C7B S1 -140.9(8) . . . . ?
C9B S7B C7B C8B 34.4(13) . . . . ?
C10B S8B C8B S6B 164.2(8) . . . . ?
C10B S8B C8B C7B -11.5(15) . . . . ?
C11B S1B C3B S3B -154.6(12) . . . . ?
C11B S1B C3B C4B 23.3(16) . . . . ?
C12B S2B C4B S4B 179.1(16) . . . . ?
C12B S2B C4B C3B 1(2) . . . . ?
S1A C1A C2A S2A 70.3(14) . . . . ?
S1A C3A C4A S2A -1.4(18) . . . . ?
S1A C3A C4A S4A 174.9(7) . . . . ?
S3A C3A C4A S2A -178.4(7) . . . . ?
S3A C3A C4A S4A -2.1(14) . . . . ?
S3A C5A C6A S5A 2.0(15) . . . . ?
S3A C5A C6A S6A 178.5(6) . . . . ?
S4A C5A C6A S5A -179.1(6) . . . . ?
S4A C5A C6A S6A -2.7(14) . . . . ?
S5A C7A C8A S6A -0.2(14) . . . . ?
S5A C7A C8A S8A -176.0(7) . . . . ?
S7A C7A C8A S6A 179.2(7) . . . . ?
S7A C7A C8A S8A 3.4(19) . . . . ?
S7A C9A C10A S8A -68.6(12) . . . . ?
C1A S1A C3A S3A -175.1(7) . . . . ?
C1A S1A C3A C4A 7.8(14) . . . . ?
C2A S2A C4A S4A -155.1(8) . . . . ?
C2A S2A C4A C3A 21.3(13) . . . . ?
C3A S1A C1A C2A -41.8(12) . . . . ?
C3A S3A C5A S4A -0.9(7) . . . . ?
C3A S3A C5A C6A 178.0(10) . . . . ?
C4A S2A C2A C1A -54.6(13) . . . . ?
C4A S4A C5A S3A 0.1(7) . . . . ?
C4A S4A C5A C6A -178.9(10) . . . . ?
C5A S3A C3A S1A -175.6(7) . . . . ?
C5A S3A C3A C4A 1.8(11) . . . . ?
C5A S4A C4A S2A 177.9(7) . . . . ?
C5A S4A C4A C3A 1.1(10) . . . . ?
C6A S5A C7A S7A 179.2(7) . . . . ?
C6A S5A C7A C8A -1.3(11) . . . . ?
C6A S6A C8A S8A 178.0(7) . . . . ?
C6A S6A C8A C7A 1.6(11) . . . . ?
C7A S5A C6A S6A 2.4(8) . . . . ?
C7A S5A C6A C5A 179.0(10) . . . . ?
C7A S7A C9A C10A 46.9(11) . . . . ?
C8A S6A C6A S5A -2.5(7) . . . . ?
C8A S6A C6A C5A -179.2(10) . . . . ?
C8A S8A C10A C9A 47.5(10) . . . . ?
C9A S7A C7A S5A 165.0(7) . . . . ?
C9A S7A C7A C8A -14.4(13) . . . . ?
C10A S8A C8A S6A 168.4(7) . . . . ?
C10A S8A C8A C7A -15.7(13) . . . . ?
Fe01 O1 C1 O3 -179.4(12) . . . . ?
Fe01 O1 C1 C2 0.0(15) . . . . ?
Fe01 O2 C2 O4 169.7(12) . . . . ?
Fe01 O2 C2 C1 -12.5(14) . . . . ?
Fe01 O5 C3 O7 -174.1(12) . . . . ?
Fe01 O5 C3 C4 8.7(16) . . . . ?
Fe01 O6 C4 O8 -178.9(13) . . . . ?
Fe01 O6 C4 C3 2.8(16) . . . . ?
Fe01 O9 C5 O11 -175.7(11) . . . . ?
Fe01 O9 C5 C6 3.3(14) . . . . ?
Fe01 O10 C6 O12 175.9(13) . . . . ?
Fe01 O10 C6 C5 -4.0(16) . . . . ?
O1 C1 C2 O2 8.4(17) . . . . ?
O1 C1 C2 O4 -173.6(13) . . . . ?
O3 C1 C2 O2 -172.1(13) . . . . ?
O3 C1 C2 O4 6(2) . . . . ?
O5 C3 C4 O6 -7.7(19) . . . . ?
O5 C3 C4 O8 173.9(14) . . . . ?
O7 C3 C4 O6 174.9(13) . . . . ?
O7 C3 C4 O8 -4(2) . . . . ?
O9 C5 C6 O10 0.5(18) . . . . ?
O9 C5 C6 O12 -179.4(13) . . . . ?
O11 C5 C6 O10 179.6(13) . . . . ?
O11 C5 C6 O12 0(2) . . . . ?
C7 C8 C9 C10 6(2) . . . . ?
C8 C7 C12 C11 3(3) . . . . ?
C8 C7 C13 O13 17(3) . . . . ?
C8 C9 C10 C11 -4(3) . . . . ?
C9 C10 C11 C12 1(3) . . . . ?
C10 C11 C12 C7 -1(3) . . . . ?
C12 C7 C8 C9 -6(2) . . . . ?
C12 C7 C13 O13 -161(2) . . . . ?
C13 C7 C8 C9 175.6(17) . . . . ?
C13 C7 C12 C11 -178.3(18) . . . . ?
