#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:22:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178604 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/15/4071549.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_4071549
loop_
_publ_author_name
'Song, Li-Cheng'
'Fang, Xiao-Niu'
'Li, Chang-Gong'
'Yan, Jing'
'Bao, Hai-Lin'
'Hu, Qing-Mei'
_publ_section_title
;
 Novel μ-CO-Containing Butterfly Fe/S Cluster Anions Generated from
 Tetrathiols, Fe3(CO)12, and Et3N: Their Reactions with Electrophiles To
 Give Neutral Butterfly Fe/S Cluster Complexes
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3225
_journal_paper_doi               10.1021/om800225y
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C52 H24 Cl6 Fe8 O28 S4'
_chemical_formula_weight         1884.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.037(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.241(6)
_cell_length_b                   26.387(12)
_cell_length_c                   11.576(5)
_cell_measurement_reflns_used    4417
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.81
_cell_measurement_theta_min      2.48
_cell_volume                     3664(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20611
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.543269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7456
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0776P)²+2.1506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                4311
_reflns_number_total             7456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800225y-file002.cif
_cod_data_source_block           070515a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3665(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4071549
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.34543(6) 0.41484(3) -0.07319(7) 0.0481(2) Uani 1 1 d . A 4
Fe2 Fe 0.21313(6) 0.39284(3) -0.30230(7) 0.0512(2) Uani 1 1 d . A 4
Fe3 Fe 0.26622(6) 0.63785(3) 0.25436(7) 0.0481(2) Uani 1 1 d . B 4
Fe4 Fe 0.29706(7) 0.61478(3) 0.48156(7) 0.0526(2) Uani 1 1 d . B 4
S1 S 0.15438(10) 0.41929(5) -0.15523(12) 0.0414(3) Uani 1 1 d . A 4
S2 S 0.14964(10) 0.58735(5) 0.30366(12) 0.0430(3) Uani 1 1 d . B 4
O1 O 0.3949(5) 0.4401(2) 0.1951(4) 0.0976(18) Uani 1 1 d . A 4
O2 O 0.5758(4) 0.3863(2) -0.0207(6) 0.1011(18) Uani 1 1 d . A 4
O3 O 0.3703(4) 0.5151(2) -0.1704(5) 0.0909(16) Uani 1 1 d . A 4
O4 O 0.3636(4) 0.3709(3) -0.4253(5) 0.110(2) Uani 1 1 d . A 4
O5 O 0.0244(5) 0.3248(3) -0.4467(6) 0.126(2) Uani 1 1 d . A 4
O6 O 0.1315(5) 0.4861(2) -0.4583(5) 0.0977(18) Uani 1 1 d . A 4
O7 O 0.4214(4) 0.5557(2) 0.2683(5) 0.0910(16) Uani 1 1 d . B 4
O8 O 0.4280(4) 0.7155(2) 0.2586(6) 0.0985(17) Uani 1 1 d . B 4
O9 O 0.1436(6) 0.6356(3) -0.0261(5) 0.137(3) Uani 1 1 d . B 4
O10 O 0.3891(4) 0.5103(2) 0.5430(5) 0.0903(16) Uani 1 1 d . B 4
O11 O 0.5159(5) 0.6599(2) 0.6413(6) 0.130(3) Uani 1 1 d . B 4
O12 O 0.2008(6) 0.6204(3) 0.6680(6) 0.130(2) Uani 1 1 d . B 4
O13 O 0.3732(4) 0.31048(19) -0.1844(5) 0.0787(14) Uani 1 1 d . A 4
O14 O 0.3090(4) 0.72569(17) 0.4518(4) 0.0750(13) Uani 1 1 d . B 4
C1 C 0.3754(5) 0.4297(3) 0.0922(6) 0.0647(17) Uani 1 1 d . A 4
C2 C 0.4868(5) 0.3976(3) -0.0416(6) 0.0663(18) Uani 1 1 d . A 4
C3 C 0.3582(5) 0.4758(3) -0.1354(6) 0.0625(17) Uani 1 1 d . A 4
C4 C 0.3059(5) 0.3788(3) -0.3768(6) 0.074(2) Uani 1 1 d . A 4
C5 C 0.0972(6) 0.3516(3) -0.3927(7) 0.077(2) Uani 1 1 d . A 4
C6 C 0.1641(5) 0.4500(3) -0.3971(6) 0.0667(19) Uani 1 1 d . A 4
C7 C 0.3610(5) 0.5877(3) 0.2663(6) 0.0617(16) Uani 1 1 d . B 4
C8 C 0.3650(5) 0.6849(3) 0.2557(6) 0.0680(18) Uani 1 1 d . B 4
C9 C 0.1868(6) 0.6377(3) 0.0817(7) 0.078(2) Uani 1 1 d . B 4
C10 C 0.3549(5) 0.5509(3) 0.5199(5) 0.0628(17) Uani 1 1 d . B 4
C11 C 0.4313(6) 0.6431(3) 0.5782(6) 0.079(2) Uani 1 1 d . B 4
C12 C 0.2382(7) 0.6174(3) 0.5949(7) 0.079(2) Uani 1 1 d . B 4
C13 C 0.2941(5) 0.3426(2) -0.1693(6) 0.0615(17) Uani 1 1 d . A 4
C14 C 0.2982(5) 0.3323(2) -0.0468(6) 0.0672(18) Uani 1 1 d . A 4
H14 H 0.2262 0.3277 -0.0428 0.081 Uiso 1 1 calc R A 4
C15 C 0.3796(6) 0.2919(3) 0.0086(8) 0.092(2) Uani 1 1 d . A 4
H15 H 0.3997 0.2769 0.0879 0.111 Uiso 1 1 calc R A 4
C16 C 0.4202(7) 0.2806(3) -0.0765(10) 0.098(3) Uani 1 1 d . A 4
H16 H 0.4734 0.2557 -0.0644 0.118 Uiso 1 1 calc R A 4
C17 C 0.0946(4) 0.48448(19) -0.1855(5) 0.0403(12) Uani 1 1 d . A 4
H17A H 0.1527 0.5092 -0.1724 0.048 Uiso 1 1 calc R A 4
H17B H 0.0384 0.4874 -0.2726 0.048 Uiso 1 1 calc R A 4
C18 C 0.0428(4) 0.49378(18) -0.0927(4) 0.0340(11) Uani 1 1 d . . 4
C19 C 0.1119(4) 0.50325(19) 0.0353(4) 0.0371(11) Uani 1 1 d . C 4
H19 H 0.1883 0.5054 0.0595 0.044 Uiso 1 1 calc R C 4
C20 C 0.0728(4) 0.50966(18) 0.1289(4) 0.0358(11) Uani 1 1 d . . 4
C21 C 0.1568(4) 0.51975(19) 0.2671(4) 0.0412(12) Uani 1 1 d . B 4
H21A H 0.2315 0.5113 0.2776 0.049 Uiso 1 1 calc R B 4
H21B H 0.1392 0.4988 0.3250 0.049 Uiso 1 1 calc R B 4
C22 C 0.2439(5) 0.6819(2) 0.4010(6) 0.0590(16) Uani 1 1 d . B 4
C23 C 0.1521(5) 0.6977(2) 0.2864(7) 0.0684(18) Uani 1 1 d . B 4
H23 H 0.0779 0.6863 0.2744 0.082 Uiso 1 1 calc R B 4
C24 C 0.1661(7) 0.7518(3) 0.2743(8) 0.084(2) Uani 1 1 d . B 4
H24 H 0.1187 0.7726 0.2088 0.101 Uiso 1 1 calc R B 4
C25 C 0.2578(7) 0.7663(3) 0.3725(9) 0.092(2) Uani 1 1 d . B 4
H25 H 0.2846 0.7994 0.3867 0.110 Uiso 1 1 calc R B 4
C26 C 0.9206(16) 0.6785(4) 0.7841(11) 0.160(5) Uani 0.45 1 d PDU D 1
H26 H 1.0000 0.6749 0.8045 0.192 Uiso 0.45 1 calc PR D 1
Cl1 Cl 0.8575(9) 0.6178(3) 0.7534(10) 0.178(3) Uani 0.45 1 d PDU D 1
Cl2 Cl 0.8575(7) 0.7169(4) 0.6478(9) 0.141(3) Uani 0.45 1 d PDU D 1
Cl3 Cl 0.9065(9) 0.7040(4) 0.9162(9) 0.183(3) Uani 0.45 1 d PDU D 1
C26' C 0.8959(13) 0.6612(5) 0.7911(15) 0.163(5) Uani 0.30 1 d PDU E 2
H26' H 0.9522 0.6722 0.8742 0.195 Uiso 0.30 1 calc PR E 2
Cl1' Cl 0.9451(8) 0.6234(4) 0.6969(8) 0.125(3) Uani 0.30 1 d PDU E 2
Cl2' Cl 0.8150(12) 0.7095(4) 0.6882(15) 0.182(5) Uani 0.30 1 d PDU E 2
Cl3' Cl 0.7915(13) 0.6193(6) 0.7938(16) 0.198(5) Uani 0.30 1 d PDU E 2
C26A C 0.815(2) 0.6720(6) 0.7499(16) 0.157(5) Uani 0.25 1 d PDU F 3
H26A H 0.7363 0.6657 0.6935 0.189 Uiso 0.25 1 calc PR F 3
Cl1A Cl 0.8298(13) 0.7230(4) 0.8555(13) 0.138(4) Uani 0.25 1 d PDU F 3
Cl2A Cl 0.8943(13) 0.6851(7) 0.6609(14) 0.147(4) Uani 0.25 1 d PDU F 3
Cl3A Cl 0.8729(13) 0.6214(4) 0.8620(16) 0.158(4) Uani 0.25 1 d PDU F 3
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'
Cl Cl 0.1484 0.1585 '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'
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
C3 Fe1 C2 92.4(3) . .
C3 Fe1 C1 102.2(3) . .
C2 Fe1 C1 95.5(3) . .
C3 Fe1 C13 130.0(3) . .
C2 Fe1 C13 87.4(3) . .
C1 Fe1 C13 127.6(3) . .
C3 Fe1 S1 93.57(19) . .
C2 Fe1 S1 164.0(2) . .
C1 Fe1 S1 97.7(2) . .
C13 Fe1 S1 77.38(15) . .
C3 Fe1 C14 165.4(3) . .
C2 Fe1 C14 92.9(3) . .
C1 Fe1 C14 90.8(3) . .
C13 Fe1 C14 36.8(2) . .
S1 Fe1 C14 77.96(16) . .
C3 Fe1 Fe2 85.8(2) . .
C2 Fe1 Fe2 110.5(2) . .
C1 Fe1 Fe2 152.6(2) . .
C13 Fe1 Fe2 48.50(18) . .
S1 Fe1 Fe2 55.29(4) . .
C14 Fe1 Fe2 79.55(17) . .
C5 Fe2 C4 100.5(3) . .
C5 Fe2 C6 98.7(3) . .
C4 Fe2 C6 91.3(3) . .
C5 Fe2 C13 95.5(3) . .
C4 Fe2 C13 88.9(3) . .
C6 Fe2 C13 165.6(3) . .
C5 Fe2 S1 98.2(2) . .
C4 Fe2 S1 160.0(2) . .
C6 Fe2 S1 92.85(18) . .
C13 Fe2 S1 82.30(19) . .
C5 Fe2 Fe1 141.2(3) . .
C4 Fe2 Fe1 103.6(2) . .
C6 Fe2 Fe1 110.6(2) . .
C13 Fe2 Fe1 55.47(18) . .
S1 Fe2 Fe1 56.67(5) . .
C7 Fe3 C8 91.5(3) . .
C7 Fe3 C9 98.2(3) . .
C8 Fe3 C9 95.2(3) . .
C7 Fe3 C22 131.1(3) . .
C8 Fe3 C22 87.9(3) . .
C9 Fe3 C22 130.6(3) . .
C7 Fe3 S2 94.3(2) . .
C8 Fe3 S2 164.9(2) . .
C9 Fe3 S2 97.8(2) . .
C22 Fe3 S2 77.76(17) . .
C7 Fe3 C23 166.9(3) . .
C8 Fe3 C23 92.8(3) . .
C9 Fe3 C23 93.7(3) . .
C22 Fe3 C23 36.9(2) . .
S2 Fe3 C23 78.64(18) . .
C7 Fe3 Fe4 86.7(2) . .
C8 Fe3 Fe4 110.9(2) . .
C9 Fe3 Fe4 153.4(2) . .
C22 Fe3 Fe4 48.77(17) . .
S2 Fe3 Fe4 55.65(4) . .
C23 Fe3 Fe4 80.16(17) . .
C12 Fe4 C11 98.6(4) . .
C12 Fe4 C10 97.2(3) . .
C11 Fe4 C10 91.7(3) . .
C12 Fe4 C22 97.6(3) . .
C11 Fe4 C22 89.0(3) . .
C10 Fe4 C22 164.9(3) . .
C12 Fe4 S2 101.7(2) . .
C11 Fe4 S2 158.7(3) . .
C10 Fe4 S2 92.13(19) . .
C22 Fe4 S2 81.99(18) . .
C12 Fe4 Fe3 144.6(2) . .
C11 Fe4 Fe3 103.0(2) . .
C10 Fe4 Fe3 109.7(2) . .
C22 Fe4 Fe3 55.55(17) . .
S2 Fe4 Fe3 56.11(5) . .
C17 S1 Fe2 113.43(15) . .
C17 S1 Fe1 115.50(17) . .
Fe2 S1 Fe1 68.04(5) . .
C21 S2 Fe4 114.06(16) . .
C21 S2 Fe3 113.61(18) . .
Fe4 S2 Fe3 68.24(6) . .
C16 O13 C13 107.7(6) . .
C25 O14 C22 108.4(5) . .
O1 C1 Fe1 178.4(7) . .
O2 C2 Fe1 179.2(8) . .
O3 C3 Fe1 177.1(6) . .
O4 C4 Fe2 178.5(8) . .
O5 C5 Fe2 178.0(8) . .
O6 C6 Fe2 179.1(7) . .
O7 C7 Fe3 176.9(6) . .
O8 C8 Fe3 178.6(7) . .
O9 C9 Fe3 174.9(8) . .
O10 C10 Fe4 178.6(6) . .
O11 C11 Fe4 178.2(7) . .
O12 C12 Fe4 178.3(8) . .
O13 C13 C14 106.9(5) . .
O13 C13 Fe2 119.6(5) . .
C14 C13 Fe2 133.4(4) . .
O13 C13 Fe1 120.2(4) . .
C14 C13 Fe1 77.6(4) . .
Fe2 C13 Fe1 76.0(2) . .
C13 C14 C15 106.7(6) . .
C13 C14 Fe1 65.6(4) . .
C15 C14 Fe1 123.6(5) . .
C13 C14 H14 116.3 . .
C15 C14 H14 116.3 . .
Fe1 C14 H14 116.3 . .
C16 C15 C14 107.0(7) . .
C16 C15 H15 126.5 . .
C14 C15 H15 126.5 . .
C15 C16 O13 111.7(6) . .
C15 C16 H16 124.1 . .
O13 C16 H16 124.1 . .
C18 C17 S1 107.4(3) . .
C18 C17 H17A 110.2 . .
S1 C17 H17A 110.2 . .
C18 C17 H17B 110.2 . .
S1 C17 H17B 110.2 . .
H17A C17 H17B 108.5 . .
C19 C18 C20 117.9(4) . 3_565
C19 C18 C17 119.4(4) . .
C20 C18 C17 122.6(4) 3_565 .
C18 C19 C20 123.6(4) . .
C18 C19 H19 118.2 . .
C20 C19 H19 118.2 . .
C19 C20 C18 118.4(4) . 3_565
C19 C20 C21 119.1(4) . .
C18 C20 C21 122.5(4) 3_565 .
C20 C21 S2 108.7(3) . .
C20 C21 H21A 109.9 . .
S2 C21 H21A 109.9 . .
C20 C21 H21B 109.9 . .
S2 C21 H21B 109.9 . .
H21A C21 H21B 108.3 . .
O14 C22 C23 106.0(5) . .
O14 C22 Fe4 120.1(4) . .
C23 C22 Fe4 133.6(5) . .
O14 C22 Fe3 120.1(4) . .
C23 C22 Fe3 77.0(4) . .
Fe4 C22 Fe3 75.7(2) . .
C22 C23 C24 106.5(6) . .
C22 C23 Fe3 66.1(3) . .
C24 C23 Fe3 122.3(5) . .
C22 C23 H23 116.7 . .
C24 C23 H23 116.7 . .
Fe3 C23 H23 116.7 . .
C25 C24 C23 108.0(7) . .
C25 C24 H24 126.0 . .
C23 C24 H24 126.0 . .
C24 C25 O14 111.1(6) . .
C24 C25 H25 124.5 . .
O14 C25 H25 124.5 . .
Cl3 C26 Cl2 112.1(9) . .
Cl3 C26 Cl1 107.8(9) . .
Cl2 C26 Cl1 109.7(9) . .
Cl3 C26 H26 109.1 . .
Cl2 C26 H26 109.1 . .
Cl1 C26 H26 109.1 . .
Cl2' C26' Cl3' 101.9(8) . .
Cl2' C26' Cl1' 105.4(8) . .
Cl3' C26' Cl1' 98.6(7) . .
Cl2' C26' H26' 116.2 . .
Cl3' C26' H26' 116.2 . .
Cl1' C26' H26' 116.2 . .
Cl1A C26A Cl2A 109.2(13) . .
Cl1A C26A Cl3A 100.2(7) . .
Cl2A C26A Cl3A 112.6(13) . .
Cl1A C26A H26A 111.4 . .
Cl2A C26A H26A 111.4 . .
Cl3A C26A H26A 111.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C3 1.799(8) .
Fe1 C2 1.808(7) .
Fe1 C1 1.826(7) .
Fe1 C13 2.166(6) .
Fe1 S1 2.2982(18) .
Fe1 C14 2.322(7) .
Fe1 Fe2 2.5511(14) .
Fe2 C5 1.809(7) .
Fe2 C4 1.814(7) .
Fe2 C6 1.815(8) .
Fe2 C13 1.969(7) .
Fe2 S1 2.2610(16) .
Fe3 C7 1.789(7) .
Fe3 C8 1.799(7) .
Fe3 C9 1.823(8) .
Fe3 C22 2.177(6) .
Fe3 S2 2.2869(17) .
Fe3 C23 2.321(6) .
Fe3 Fe4 2.5585(16) .
Fe4 C12 1.788(8) .
Fe4 C11 1.812(7) .
Fe4 C10 1.828(8) .
Fe4 C22 1.986(6) .
Fe4 S2 2.2745(16) .
S1 C17 1.864(5) .
S2 C21 1.845(5) .
O1 C1 1.140(7) .
O2 C2 1.138(7) .
O3 C3 1.149(8) .
O4 C4 1.141(7) .
O5 C5 1.145(8) .
O6 C6 1.157(8) .
O7 C7 1.156(7) .
O8 C8 1.152(7) .
O9 C9 1.133(8) .
O10 C10 1.149(8) .
O11 C11 1.138(8) .
O12 C12 1.150(8) .
O13 C16 1.383(9) .
O13 C13 1.415(7) .
O14 C25 1.387(8) .
O14 C22 1.413(7) .
C13 C14 1.423(9) .
C14 C15 1.457(9) .
C14 H14 0.9800 .
C15 C16 1.339(11) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.518(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.395(6) .
C18 C20 1.409(6) 3_565
C19 C20 1.395(6) .
C19 H19 0.9300 .
C20 C18 1.409(6) 3_565
C20 C21 1.537(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.431(8) .
C23 C24 1.454(9) .
C23 H23 0.9800 .
C24 C25 1.322(10) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 Cl3 1.752(10) .
C26 Cl2 1.760(10) .
C26 Cl1 1.774(10) .
C26 H26 0.9800 .
C26' Cl2' 1.764(10) .
C26' Cl3' 1.780(11) .
C26' Cl1' 1.790(11) .
C26' H26' 0.9800 .
C26A Cl1A 1.771(11) .
C26A Cl2A 1.791(11) .
C26A Cl3A 1.793(11) .
C26A H26A 0.9800 .
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_4
C3 Fe1 Fe2 C5 -154.3(4) . .
C2 Fe1 Fe2 C5 114.7(4) . .
C1 Fe1 Fe2 C5 -45.6(6) . .
C13 Fe1 Fe2 C5 48.0(4) . .
S1 Fe1 Fe2 C5 -57.0(3) . .
C14 Fe1 Fe2 C5 25.5(4) . .
C3 Fe1 Fe2 C4 78.8(3) . .
C2 Fe1 Fe2 C4 -12.2(4) . .
C1 Fe1 Fe2 C4 -172.5(5) . .
C13 Fe1 Fe2 C4 -78.9(3) . .
S1 Fe1 Fe2 C4 176.1(3) . .
C14 Fe1 Fe2 C4 -101.4(3) . .
C3 Fe1 Fe2 C6 -17.9(3) . .
C2 Fe1 Fe2 C6 -108.9(3) . .
C1 Fe1 Fe2 C6 90.8(5) . .
C13 Fe1 Fe2 C6 -175.6(3) . .
S1 Fe1 Fe2 C6 79.4(2) . .
C14 Fe1 Fe2 C6 161.9(3) . .
C3 Fe1 Fe2 C13 157.8(3) . .
C2 Fe1 Fe2 C13 66.8(3) . .
C1 Fe1 Fe2 C13 -93.5(5) . .
S1 Fe1 Fe2 C13 -104.9(2) . .
C14 Fe1 Fe2 C13 -22.4(3) . .
C3 Fe1 Fe2 S1 -97.3(2) . .
C2 Fe1 Fe2 S1 171.7(3) . .
C1 Fe1 Fe2 S1 11.4(5) . .
C13 Fe1 Fe2 S1 104.9(2) . .
C14 Fe1 Fe2 S1 82.51(17) . .
C7 Fe3 Fe4 C12 -155.9(5) . .
C8 Fe3 Fe4 C12 113.7(5) . .
C9 Fe3 Fe4 C12 -54.0(7) . .
C22 Fe3 Fe4 C12 46.5(5) . .
S2 Fe3 Fe4 C12 -58.4(4) . .
C23 Fe3 Fe4 C12 24.5(5) . .
C7 Fe3 Fe4 C11 78.0(3) . .
C8 Fe3 Fe4 C11 -12.4(3) . .
C9 Fe3 Fe4 C11 179.9(6) . .
C22 Fe3 Fe4 C11 -79.6(3) . .
S2 Fe3 Fe4 C11 175.5(3) . .
C23 Fe3 Fe4 C11 -101.6(3) . .
C7 Fe3 Fe4 C10 -18.6(3) . .
C8 Fe3 Fe4 C10 -109.0(3) . .
C9 Fe3 Fe4 C10 83.3(6) . .
C22 Fe3 Fe4 C10 -176.2(3) . .
S2 Fe3 Fe4 C10 78.9(2) . .
C23 Fe3 Fe4 C10 161.8(3) . .
C7 Fe3 Fe4 C22 157.6(3) . .
C8 Fe3 Fe4 C22 67.2(3) . .
C9 Fe3 Fe4 C22 -100.5(6) . .
S2 Fe3 Fe4 C22 -104.9(2) . .
C23 Fe3 Fe4 C22 -22.0(3) . .
C7 Fe3 Fe4 S2 -97.5(2) . .
C8 Fe3 Fe4 S2 172.2(2) . .
C9 Fe3 Fe4 S2 4.4(6) . .
C22 Fe3 Fe4 S2 104.9(2) . .
C23 Fe3 Fe4 S2 82.90(18) . .
C5 Fe2 S1 C17 -102.7(3) . .
C4 Fe2 S1 C17 98.3(8) . .
C6 Fe2 S1 C17 -3.5(3) . .
C13 Fe2 S1 C17 162.8(3) . .
Fe1 Fe2 S1 C17 109.34(18) . .
C5 Fe2 S1 Fe1 147.9(3) . .
C4 Fe2 S1 Fe1 -11.1(8) . .
C6 Fe2 S1 Fe1 -112.9(2) . .
C13 Fe2 S1 Fe1 53.44(18) . .
C3 Fe1 S1 C17 -24.0(3) . .
C2 Fe1 S1 C17 -135.8(9) . .
C1 Fe1 S1 C17 78.9(3) . .
C13 Fe1 S1 C17 -154.3(3) . .
C14 Fe1 S1 C17 168.0(2) . .
Fe2 Fe1 S1 C17 -106.42(17) . .
C3 Fe1 S1 Fe2 82.4(2) . .
C2 Fe1 S1 Fe2 -29.4(9) . .
C1 Fe1 S1 Fe2 -174.7(2) . .
C13 Fe1 S1 Fe2 -47.9(2) . .
C14 Fe1 S1 Fe2 -85.53(18) . .
C12 Fe4 S2 C21 -103.1(3) . .
C11 Fe4 S2 C21 94.8(7) . .
C10 Fe4 S2 C21 -5.3(3) . .
C22 Fe4 S2 C21 160.7(3) . .
Fe3 Fe4 S2 C21 107.10(19) . .
C12 Fe4 S2 Fe3 149.8(3) . .
C11 Fe4 S2 Fe3 -12.3(7) . .
C10 Fe4 S2 Fe3 -112.4(2) . .
C22 Fe4 S2 Fe3 53.58(17) . .
C7 Fe3 S2 C21 -24.6(3) . .
C8 Fe3 S2 C21 -137.0(8) . .
C9 Fe3 S2 C21 74.3(3) . .
C22 Fe3 S2 C21 -155.8(2) . .
C23 Fe3 S2 C21 166.5(2) . .
Fe4 Fe3 S2 C21 -107.73(17) . .
C7 Fe3 S2 Fe4 83.1(2) . .
C8 Fe3 S2 Fe4 -29.2(8) . .
C9 Fe3 S2 Fe4 -178.0(3) . .
C22 Fe3 S2 Fe4 -48.05(17) . .
C23 Fe3 S2 Fe4 -85.77(18) . .
C3 Fe1 C1 O1 -12(23) . .
C2 Fe1 C1 O1 82(23) . .
C13 Fe1 C1 O1 173(100) . .
S1 Fe1 C1 O1 -107(23) . .
C14 Fe1 C1 O1 175(100) . .
Fe2 Fe1 C1 O1 -116(23) . .
C3 Fe1 C2 O2 161(63) . .
C1 Fe1 C2 O2 59(63) . .
C13 Fe1 C2 O2 -69(63) . .
S1 Fe1 C2 O2 -87(63) . .
C14 Fe1 C2 O2 -33(63) . .
Fe2 Fe1 C2 O2 -112(63) . .
C2 Fe1 C3 O3 -53(13) . .
C1 Fe1 C3 O3 43(13) . .
C13 Fe1 C3 O3 -142(12) . .
S1 Fe1 C3 O3 141(13) . .
C14 Fe1 C3 O3 -165(12) . .
Fe2 Fe1 C3 O3 -164(13) . .
C5 Fe2 C4 O4 101(26) . .
C6 Fe2 C4 O4 2(26) . .
C13 Fe2 C4 O4 -164(26) . .
S1 Fe2 C4 O4 -100(26) . .
Fe1 Fe2 C4 O4 -110(26) . .
C4 Fe2 C5 O5 118(19) . .
C6 Fe2 C5 O5 -149(19) . .
C13 Fe2 C5 O5 28(19) . .
S1 Fe2 C5 O5 -55(19) . .
Fe1 Fe2 C5 O5 -10(19) . .
C5 Fe2 C6 O6 13(39) . .
C4 Fe2 C6 O6 114(39) . .
C13 Fe2 C6 O6 -155(38) . .
S1 Fe2 C6 O6 -85(39) . .
Fe1 Fe2 C6 O6 -141(39) . .
C8 Fe3 C7 O7 -72(11) . .
C9 Fe3 C7 O7 23(11) . .
C22 Fe3 C7 O7 -161(11) . .
S2 Fe3 C7 O7 122(11) . .
C23 Fe3 C7 O7 179(100) . .
Fe4 Fe3 C7 O7 177(100) . .
C7 Fe3 C8 O8 -125(28) . .
C9 Fe3 C8 O8 136(28) . .
C22 Fe3 C8 O8 6(28) . .
S2 Fe3 C8 O8 -13(29) . .
C23 Fe3 C8 O8 42(28) . .
Fe4 Fe3 C8 O8 -38(28) . .
C7 Fe3 C9 O9 -16(9) . .
C8 Fe3 C9 O9 76(8) . .
C22 Fe3 C9 O9 168(8) . .
S2 Fe3 C9 O9 -112(8) . .
C23 Fe3 C9 O9 169(8) . .
Fe4 Fe3 C9 O9 -115(8) . .
C12 Fe4 C10 O10 69(25) . .
C11 Fe4 C10 O10 168(25) . .
C22 Fe4 C10 O10 -99(25) . .
S2 Fe4 C10 O10 -33(25) . .
Fe3 Fe4 C10 O10 -87(25) . .
C12 Fe4 C11 O11 55(29) . .
C10 Fe4 C11 O11 -43(29) . .
C22 Fe4 C11 O11 152(29) . .
S2 Fe4 C11 O11 -143(28) . .
Fe3 Fe4 C11 O11 -154(29) . .
C11 Fe4 C12 O12 57(26) . .
C10 Fe4 C12 O12 150(26) . .
C22 Fe4 C12 O12 -33(26) . .
S2 Fe4 C12 O12 -116(26) . .
Fe3 Fe4 C12 O12 -70(26) . .
C16 O13 C13 C14 2.1(7) . .
C16 O13 C13 Fe2 177.8(5) . .
C16 O13 C13 Fe1 87.3(6) . .
C5 Fe2 C13 O13 90.8(5) . .
C4 Fe2 C13 O13 -9.6(5) . .
C6 Fe2 C13 O13 -100.5(10) . .
S1 Fe2 C13 O13 -171.6(5) . .
Fe1 Fe2 C13 O13 -117.1(5) . .
C5 Fe2 C13 C14 -94.8(7) . .
C4 Fe2 C13 C14 164.8(7) . .
C6 Fe2 C13 C14 73.9(13) . .
S1 Fe2 C13 C14 2.8(6) . .
Fe1 Fe2 C13 C14 57.3(6) . .
C5 Fe2 C13 Fe1 -152.1(2) . .
C4 Fe2 C13 Fe1 107.5(3) . .
C6 Fe2 C13 Fe1 16.6(11) . .
S1 Fe2 C13 Fe1 -54.55(12) . .
C3 Fe1 C13 O13 86.8(6) . .
C2 Fe1 C13 O13 -4.2(6) . .
C1 Fe1 C13 O13 -99.1(6) . .
S1 Fe1 C13 O13 170.8(6) . .
C14 Fe1 C13 O13 -102.5(6) . .
Fe2 Fe1 C13 O13 116.3(6) . .
C3 Fe1 C13 C14 -170.7(4) . .
C2 Fe1 C13 C14 98.3(4) . .
C1 Fe1 C13 C14 3.4(5) . .
S1 Fe1 C13 C14 -86.7(3) . .
Fe2 Fe1 C13 C14 -141.2(4) . .
C3 Fe1 C13 Fe2 -29.5(3) . .
C2 Fe1 C13 Fe2 -120.5(3) . .
C1 Fe1 C13 Fe2 144.6(3) . .
S1 Fe1 C13 Fe2 54.48(12) . .
C14 Fe1 C13 Fe2 141.2(4) . .
O13 C13 C14 C15 -1.7(7) . .
Fe2 C13 C14 C15 -176.6(5) . .
Fe1 C13 C14 C15 -119.8(5) . .
O13 C13 C14 Fe1 118.1(4) . .
Fe2 C13 C14 Fe1 -56.8(5) . .
C3 Fe1 C14 C13 29.3(12) . .
C2 Fe1 C14 C13 -81.8(4) . .
C1 Fe1 C14 C13 -177.3(4) . .
S1 Fe1 C14 C13 85.0(3) . .
Fe2 Fe1 C14 C13 28.5(3) . .
C3 Fe1 C14 C15 123.8(10) . .
C2 Fe1 C14 C15 12.7(7) . .
C1 Fe1 C14 C15 -82.8(7) . .
C13 Fe1 C14 C15 94.5(7) . .
S1 Fe1 C14 C15 179.4(7) . .
Fe2 Fe1 C14 C15 123.0(7) . .
C13 C14 C15 C16 0.7(9) . .
Fe1 C14 C15 C16 -70.7(8) . .
C14 C15 C16 O13 0.6(10) . .
C13 O13 C16 C15 -1.7(9) . .
Fe2 S1 C17 C18 171.3(3) . .
Fe1 S1 C17 C18 -112.8(3) . .
S1 C17 C18 C19 74.9(5) . .
S1 C17 C18 C20 -101.3(5) . 3_565
C20 C18 C19 C20 -0.3(8) 3_565 .
C17 C18 C19 C20 -176.6(5) . .
C18 C19 C20 C18 0.2(8) . 3_565
C18 C19 C20 C21 179.8(5) . .
C19 C20 C21 S2 104.8(5) . .
C18 C20 C21 S2 -75.7(5) 3_565 .
Fe4 S2 C21 C20 -164.3(3) . .
Fe3 S2 C21 C20 -88.7(3) . .
C25 O14 C22 C23 0.9(7) . .
C25 O14 C22 Fe4 175.3(5) . .
C25 O14 C22 Fe3 85.0(6) . .
C12 Fe4 C22 O14 88.3(5) . .
C11 Fe4 C22 O14 -10.2(5) . .
C10 Fe4 C22 O14 -103.0(10) . .
S2 Fe4 C22 O14 -170.8(5) . .
Fe3 Fe4 C22 O14 -116.7(5) . .
C12 Fe4 C22 C23 -99.2(6) . .
C11 Fe4 C22 C23 162.3(7) . .
C10 Fe4 C22 C23 69.5(12) . .
S2 Fe4 C22 C23 1.7(6) . .
Fe3 Fe4 C22 C23 55.8(6) . .
C12 Fe4 C22 Fe3 -154.9(3) . .
C11 Fe4 C22 Fe3 106.5(3) . .
C10 Fe4 C22 Fe3 13.7(11) . .
S2 Fe4 C22 Fe3 -54.10(12) . .
C7 Fe3 C22 O14 86.5(6) . .
C8 Fe3 C22 O14 -3.7(5) . .
C9 Fe3 C22 O14 -98.7(5) . .
S2 Fe3 C22 O14 171.5(5) . .
C23 Fe3 C22 O14 -101.2(6) . .
Fe4 Fe3 C22 O14 116.8(5) . .
C7 Fe3 C22 C23 -172.3(4) . .
C8 Fe3 C22 C23 97.5(4) . .
C9 Fe3 C22 C23 2.5(5) . .
S2 Fe3 C22 C23 -87.3(4) . .
Fe4 Fe3 C22 C23 -142.1(4) . .
C7 Fe3 C22 Fe4 -30.3(4) . .
C8 Fe3 C22 Fe4 -120.4(3) . .
C9 Fe3 C22 Fe4 144.5(3) . .
S2 Fe3 C22 Fe4 54.73(13) . .
C23 Fe3 C22 Fe4 142.1(4) . .
O14 C22 C23 C24 -0.7(7) . .
Fe4 C22 C23 C24 -173.9(5) . .
Fe3 C22 C23 C24 -118.6(5) . .
O14 C22 C23 Fe3 118.0(4) . .
Fe4 C22 C23 Fe3 -55.3(5) . .
C7 Fe3 C23 C22 26.4(13) . .
C8 Fe3 C23 C22 -82.7(4) . .
C9 Fe3 C23 C22 -178.1(4) . .
S2 Fe3 C23 C22 84.7(4) . .
Fe4 Fe3 C23 C22 28.0(3) . .
C7 Fe3 C23 C24 121.3(12) . .
C8 Fe3 C23 C24 12.2(7) . .
C9 Fe3 C23 C24 -83.2(7) . .
C22 Fe3 C23 C24 94.9(7) . .
S2 Fe3 C23 C24 179.6(6) . .
Fe4 Fe3 C23 C24 122.9(6) . .
C22 C23 C24 C25 0.2(8) . .
Fe3 C23 C24 C25 -71.6(8) . .
C23 C24 C25 O14 0.4(9) . .
C22 O14 C25 C24 -0.8(8) . .
