#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:30:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179114 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/76/4307663.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_4307663
loop_
_publ_author_name
'Eugenio Coronado'
'Simona Curreli'
'Carlos Giménez-Saiz'
'Carlos J. Gómez-García'
'Paola Deplano'
'Maria Laura Mercuri'
'Angela Serpe'
'Luca Pilia'
'Christophe Faulmann'
'Enric Canadell'
_publ_section_title
;
New BEDT-TTF/[Fe(C5O5)3]3-Hybrid System: Synthesis, Crystal Structure,
and Physical Properties of a Chirality-Induced α Phase and a Novel
Magnetic Molecular Metal
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4446
_journal_page_last               4457
_journal_paper_doi               10.1021/ic062152m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '5(C10 H8 S8), (C15 Fe O15), 5(H2 O)'
_chemical_formula_sum            'C65 H50 Fe O20 S40'
_chemical_formula_weight         2489.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 114.8929(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   42.4125(5)
_cell_length_b                   11.2100(3)
_cell_length_c                   20.4336(3)
_cell_measurement_reflns_used    11460
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.998
_cell_volume                     8812.5(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21290
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10937
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0466
_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)+(0.0564P)²+15.2680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                6414
_reflns_number_total             10937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062152m-file003_1.cif
_cod_data_source_block           compound1
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4307663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
S1 S 0.75710(2) 0.13177(8) 0.43291(5) 0.0281(2) Uani 1 1 d . . .
S2 S 0.76243(2) 0.37284(8) 0.38005(4) 0.02541(19) Uani 1 1 d . . .
S3 S 0.67568(2) 0.12442(7) 0.32833(5) 0.02454(19) Uani 1 1 d . . .
S4 S 0.67955(2) 0.36687(7) 0.27558(4) 0.02361(19) Uani 1 1 d . . .
S5 S 0.83006(2) 0.11920(8) 0.53952(5) 0.0278(2) Uani 1 1 d . . .
S6 S 0.83623(2) 0.40668(8) 0.47604(5) 0.0263(2) Uani 1 1 d . . .
S7 S 0.59848(2) 0.11089(8) 0.25691(5) 0.0270(2) Uani 1 1 d . . .
S8 S 0.60367(2) 0.39908(8) 0.19624(5) 0.0277(2) Uani 1 1 d . . .
C1 C 0.73583(8) 0.2517(3) 0.37676(17) 0.0221(7) Uani 1 1 d . . .
C2 C 0.70129(8) 0.2487(3) 0.33227(17) 0.0216(7) Uani 1 1 d . . .
C3 C 0.79758(8) 0.2033(3) 0.47341(17) 0.0229(7) Uani 1 1 d . . .
C4 C 0.79991(8) 0.3137(3) 0.44953(17) 0.0210(7) Uani 1 1 d . . .
C5 C 0.63576(8) 0.1931(3) 0.27246(17) 0.0227(7) Uani 1 1 d . . .
C6 C 0.63766(8) 0.3042(3) 0.24941(17) 0.0224(7) Uani 1 1 d . . .
C7 C 0.86820(9) 0.1935(3) 0.54115(19) 0.0266(8) Uani 1 1 d . . .
H7A H 0.8891 0.1594 0.5806 0.032 Uiso 1 1 calc R . .
H7B H 0.8699 0.1777 0.4951 0.032 Uiso 1 1 calc R . .
C8 C 0.86787(9) 0.3269(3) 0.55190(17) 0.0255(8) Uani 1 1 d . . .
H8A H 0.8912 0.3589 0.5622 0.031 Uiso 1 1 calc R . .
H8B H 0.8632 0.3424 0.5947 0.031 Uiso 1 1 calc R . .
C9 C 0.56835(9) 0.2317(3) 0.2420(2) 0.0331(9) Uani 1 1 d . . .
H9A H 0.5451 0.1987 0.2322 0.040 Uiso 1 1 calc R . .
H9B H 0.5760 0.2808 0.2863 0.040 Uiso 1 1 calc R . .
C10 C 0.56553(9) 0.3095(4) 0.1800(2) 0.0382(9) Uani 1 1 d . . .
H10A H 0.5454 0.3635 0.1680 0.046 Uiso 1 1 calc R . .
H10B H 0.5608 0.2583 0.1374 0.046 Uiso 1 1 calc R . .
S9 S 0.77106(2) 0.13379(8) 0.24898(5) 0.0272(2) Uani 1 1 d . . .
S10 S 0.77754(2) 0.37540(8) 0.20279(4) 0.02439(19) Uani 1 1 d . . .
S11 S 0.68881(2) 0.13766(7) 0.15134(5) 0.02526(19) Uani 1 1 d . . .
S12 S 0.69428(2) 0.37311(7) 0.09588(4) 0.02418(19) Uani 1 1 d . . .
S13 S 0.84413(2) 0.10897(7) 0.35242(4) 0.02494(19) Uani 1 1 d . . .
S14 S 0.85202(2) 0.40293(7) 0.29925(4) 0.02359(19) Uani 1 1 d . . .
S15 S 0.61248(2) 0.11986(8) 0.07466(5) 0.0274(2) Uani 1 1 d . . .
S16 S 0.61921(2) 0.40181(8) 0.00513(5) 0.0268(2) Uani 1 1 d . . .
C11 C 0.75066(9) 0.2557(3) 0.19683(18) 0.0229(7) Uani 1 1 d . . .
C12 C 0.71511(8) 0.2558(3) 0.15277(17) 0.0215(7) Uani 1 1 d . . .
C13 C 0.81210(8) 0.1991(3) 0.28965(17) 0.0213(7) Uani 1 1 d . . .
C14 C 0.81519(8) 0.3118(3) 0.26880(17) 0.0207(7) Uani 1 1 d . . .
C15 C 0.64986(8) 0.2030(3) 0.09143(17) 0.0216(7) Uani 1 1 d . . .
C16 C 0.65231(8) 0.3132(3) 0.06585(17) 0.0214(7) Uani 1 1 d . . .
C17 C 0.88278(9) 0.1846(3) 0.35782(19) 0.0252(7) Uani 1 1 d . . .
H17A H 0.9033 0.1469 0.3964 0.030 Uiso 1 1 calc R . .
H17B H 0.8848 0.1730 0.3117 0.030 Uiso 1 1 calc R . .
C18 C 0.88351(9) 0.3167(3) 0.37287(17) 0.0234(7) Uani 1 1 d . . .
H18A H 0.9071 0.3476 0.3837 0.028 Uiso 1 1 calc R . .
H18B H 0.8792 0.3287 0.4163 0.028 Uiso 1 1 calc R . .
C19 C 0.58099(8) 0.1937(3) -0.00488(18) 0.0250(7) Uani 1 1 d . . .
H19A H 0.5860 0.1731 -0.0466 0.030 Uiso 1 1 calc R . .
H19B H 0.5575 0.1627 -0.0148 0.030 Uiso 1 1 calc R . .
C20 C 0.58063(8) 0.3274(3) 0.00154(18) 0.0250(7) Uani 1 1 d . . .
H20A H 0.5776 0.3477 0.0457 0.030 Uiso 1 1 calc R . .
H20B H 0.5602 0.3590 -0.0402 0.030 Uiso 1 1 calc R . .
S17 S 0.78771(2) 0.12761(8) 0.07481(5) 0.0272(2) Uani 1 1 d . . .
S18 S 0.79414(2) 0.36877(8) 0.02667(5) 0.02673(19) Uani 1 1 d . . .
S19 S 0.86116(2) 0.09626(8) 0.16997(4) 0.02519(19) Uani 1 1 d . . .
S20 S 0.86968(2) 0.38738(8) 0.11268(5) 0.0258(2) Uani 1 1 d . . .
C21 C 0.76769(8) 0.2497(3) 0.02199(17) 0.0234(7) Uani 1 1 d . . .
C22 C 0.82939(8) 0.1888(3) 0.10894(17) 0.0217(7) Uani 1 1 d . . .
C23 C 0.83264(8) 0.3009(3) 0.08677(17) 0.0223(7) Uani 1 1 d . . .
C24 C 0.90041(8) 0.1760(3) 0.18365(18) 0.0240(7) Uani 1 1 d . . .
H24A H 0.9198 0.1432 0.2268 0.029 Uiso 1 1 calc R . .
H24B H 0.9058 0.1618 0.1417 0.029 Uiso 1 1 calc R . .
C25 C 0.89824(9) 0.3099(3) 0.19347(17) 0.0237(7) Uani 1 1 d . . .
H25A H 0.9219 0.3443 0.2103 0.028 Uiso 1 1 calc R . .
H25B H 0.8901 0.3239 0.2316 0.028 Uiso 1 1 calc R . .
Fe1 Fe 0.5000 0.86935(7) 0.2500 0.0327(2) Uani 1 2 d S . .
C26 C 0.51255(9) 0.9744(3) 0.14185(19) 0.0307(8) Uani 1 1 d . . .
C27 C 0.48142(10) 1.0268(3) 0.1372(2) 0.0343(9) Uani 1 1 d . . .
C28 C 0.46987(10) 1.1192(4) 0.0819(2) 0.0394(10) Uani 1 1 d . . .
C29 C 0.49833(9) 1.1264(4) 0.05511(19) 0.0334(9) Uani 1 1 d . . .
C30 C 0.52403(10) 1.0286(3) 0.09086(19) 0.0312(8) Uani 1 1 d . . .
C31 C 0.51592(9) 0.6323(3) 0.28171(19) 0.0309(8) Uani 1 1 d . . .
C32 C 0.52733(10) 0.5111(4) 0.3037(2) 0.0367(9) Uani 1 1 d . . .
C33 C 0.5000 0.4324(6) 0.2500 0.0408(14) Uani 1 2 d S . .
O1 O 0.52678(6) 0.8903(2) 0.18798(13) 0.0349(6) Uani 1 1 d . . .
O2 O 0.46755(6) 0.9909(2) 0.17871(14) 0.0379(6) Uani 1 1 d . . .
O3 O 0.44357(7) 1.1797(3) 0.05956(16) 0.0530(8) Uani 1 1 d . . .
O4 O 0.49998(7) 1.1997(3) 0.01255(15) 0.0432(7) Uani 1 1 d . . .
O5 O 0.54925(6) 1.0038(2) 0.07835(13) 0.0351(6) Uani 1 1 d . . .
O6 O 0.52991(6) 0.7323(2) 0.30969(13) 0.0337(6) Uani 1 1 d . . .
O7 O 0.55399(7) 0.4774(3) 0.35490(16) 0.0514(8) Uani 1 1 d . . .
O8 O 0.5000 0.3230(4) 0.2500 0.0564(12) Uani 1 2 d S . .
O1W O 0.45103(12) 0.4054(4) 0.0127(2) 0.1079(16) Uani 1 1 d D . .
O2W O 0.54064(11) 0.6511(4) 0.1452(2) 0.1097(16) Uani 1 1 d D . .
O3W O 0.51466(15) 0.4798(7) 0.0512(5) 0.155(5) Uani 0.50 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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'
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
C1 S1 C3 95.18(15) . . ?
C1 S2 C4 95.04(15) . . ?
C2 S3 C5 95.17(15) . . ?
C2 S4 C6 94.71(15) . . ?
C3 S5 C7 100.03(16) . . ?
C4 S6 C8 102.17(16) . . ?
C5 S7 C9 99.12(16) . . ?
C6 S8 C10 102.43(17) . . ?
C2 C1 S2 122.7(3) . . ?
C2 C1 S1 122.1(3) . . ?
S2 C1 S1 115.14(18) . . ?
C1 C2 S4 123.0(3) . . ?
C1 C2 S3 121.6(3) . . ?
S4 C2 S3 115.47(18) . . ?
C4 C3 S5 128.4(3) . . ?
C4 C3 S1 117.0(2) . . ?
S5 C3 S1 114.54(19) . . ?
C3 C4 S6 128.7(3) . . ?
C3 C4 S2 117.4(3) . . ?
S6 C4 S2 113.94(18) . . ?
C6 C5 S7 127.6(3) . . ?
C6 C5 S3 116.5(3) . . ?
S7 C5 S3 115.88(19) . . ?
C5 C6 S8 128.6(3) . . ?
C5 C6 S4 117.5(2) . . ?
S8 C6 S4 113.93(18) . . ?
C8 C7 S5 113.3(2) . . ?
C8 C7 H7A 108.9 . . ?
S5 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
S5 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 S6 114.5(2) . . ?
C7 C8 H8A 108.6 . . ?
S6 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
S6 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 S7 112.4(3) . . ?
C10 C9 H9A 109.1 . . ?
S7 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
S7 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 S8 114.8(3) . . ?
C9 C10 H10A 108.6 . . ?
S8 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
S8 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
C11 S9 C13 95.86(16) . . ?
C11 S10 C14 95.65(16) . . ?
C12 S11 C15 95.98(15) . . ?
C12 S12 C16 95.73(15) . . ?
C13 S13 C17 100.29(16) . . ?
C14 S14 C18 102.68(15) . . ?
C15 S15 C19 101.42(16) . . ?
C16 S16 C20 102.11(15) . . ?
C12 C11 S9 121.7(3) . . ?
C12 C11 S10 123.1(3) . . ?
S9 C11 S10 115.23(19) . . ?
C11 C12 S11 121.8(3) . . ?
C11 C12 S12 122.8(3) . . ?
S11 C12 S12 115.37(18) . . ?
C14 C13 S9 116.8(2) . . ?
C14 C13 S13 128.4(3) . . ?
S9 C13 S13 114.78(18) . . ?
C13 C14 S14 128.5(3) . . ?
C13 C14 S10 116.3(2) . . ?
S14 C14 S10 115.14(18) . . ?
C16 C15 S15 128.2(3) . . ?
C16 C15 S11 116.5(2) . . ?
S15 C15 S11 115.24(18) . . ?
C15 C16 S16 128.5(3) . . ?
C15 C16 S12 116.3(2) . . ?
S16 C16 S12 115.21(18) . . ?
C18 C17 S13 114.4(2) . . ?
C18 C17 H17A 108.7 . . ?
S13 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
S13 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 S14 114.1(2) . . ?
C17 C18 H18A 108.7 . . ?
S14 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
S14 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 S15 114.0(2) . . ?
C20 C19 H19A 108.7 . . ?
S15 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
S15 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 S16 114.9(2) . . ?
C19 C20 H20A 108.6 . . ?
S16 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
S16 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
C21 S17 C22 94.98(16) . . ?
C21 S18 C23 95.48(16) . . ?
C22 S19 C24 101.61(16) . . ?
C23 S20 C25 100.58(16) . . ?
C21 C21 S18 122.3(4) 7_655 . ?
C21 C21 S17 121.4(4) 7_655 . ?
S18 C21 S17 116.25(18) . . ?
C23 C22 S19 129.2(3) . . ?
C23 C22 S17 117.2(2) . . ?
S19 C22 S17 113.60(18) . . ?
C22 C23 S20 128.4(3) . . ?
C22 C23 S18 116.1(2) . . ?
S20 C23 S18 115.45(19) . . ?
C25 C24 S19 113.9(2) . . ?
C25 C24 H24A 108.8 . . ?
S19 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
S19 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 S20 114.1(2) . . ?
C24 C25 H25A 108.7 . . ?
S20 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
S20 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
O6 Fe1 O6 82.17(15) 2_655 . ?
O6 Fe1 O1 95.13(10) 2_655 2_655 ?
O6 Fe1 O1 94.81(10) . 2_655 ?
O6 Fe1 O1 94.81(10) 2_655 . ?
O6 Fe1 O1 95.13(10) . . ?
O1 Fe1 O1 166.80(16) 2_655 . ?
O6 Fe1 O2 172.23(11) 2_655 2_655 ?
O6 Fe1 O2 90.75(10) . 2_655 ?
O1 Fe1 O2 82.23(10) 2_655 2_655 ?
O1 Fe1 O2 88.98(10) . 2_655 ?
O6 Fe1 O2 90.75(10) 2_655 . ?
O6 Fe1 O2 172.23(11) . . ?
O1 Fe1 O2 88.98(10) 2_655 . ?
O1 Fe1 O2 82.23(10) . . ?
O2 Fe1 O2 96.49(15) 2_655 . ?
O1 C26 C27 119.4(3) . . ?
O1 C26 C30 129.3(3) . . ?
C27 C26 C30 111.3(3) . . ?
O2 C27 C26 120.0(3) . . ?
O2 C27 C28 129.6(4) . . ?
C26 C27 C28 110.4(3) . . ?
O3 C28 C27 129.9(4) . . ?
O3 C28 C29 125.1(4) . . ?
C27 C28 C29 104.9(3) . . ?
O4 C29 C30 126.2(4) . . ?
O4 C29 C28 125.7(4) . . ?
C30 C29 C28 108.0(3) . . ?
O5 C30 C26 129.5(4) . . ?
O5 C30 C29 125.4(3) . . ?
C26 C30 C29 105.1(3) . . ?
O6 C31 C31 119.23(19) . 2_655 ?
O6 C31 C32 130.5(3) . . ?
C31 C31 C32 110.3(2) 2_655 . ?
O7 C32 C31 128.1(4) . . ?
O7 C32 C33 126.2(4) . . ?
C31 C32 C33 105.7(3) . . ?
O8 C33 C32 126.0(2) . 2_655 ?
O8 C33 C32 126.0(2) . . ?
C32 C33 C32 108.1(5) 2_655 . ?
C26 O1 Fe1 109.1(2) . . ?
C27 O2 Fe1 108.8(2) . . ?
C31 O6 Fe1 109.7(2) . . ?
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
S1 C1 1.751(3) . ?
S1 C3 1.755(3) . ?
S2 C1 1.749(3) . ?
S2 C4 1.755(3) . ?
S3 C2 1.748(3) . ?
S3 C5 1.771(3) . ?
S4 C2 1.746(3) . ?
S4 C6 1.771(3) . ?
S5 C3 1.745(3) . ?
S5 C7 1.807(3) . ?
S6 C4 1.746(3) . ?
S6 C8 1.803(3) . ?
S7 C5 1.740(3) . ?
S7 C9 1.798(4) . ?
S8 C6 1.752(3) . ?
S8 C10 1.812(4) . ?
C1 C2 1.361(4) . ?
C3 C4 1.350(5) . ?
C5 C6 1.346(5) . ?
C7 C8 1.512(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.500(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
S9 C11 1.725(3) . ?
S9 C13 1.743(3) . ?
S10 C11 1.732(3) . ?
S10 C14 1.751(3) . ?
S11 C12 1.724(3) . ?
S11 C15 1.750(3) . ?
S12 C12 1.731(3) . ?
S12 C16 1.754(3) . ?
S13 C13 1.745(3) . ?
S13 C17 1.807(3) . ?
S14 C14 1.747(3) . ?
S14 C18 1.814(3) . ?
S15 C15 1.744(3) . ?
S15 C19 1.812(3) . ?
S16 C16 1.741(3) . ?
S16 C20 1.810(3) . ?
C11 C12 1.393(5) . ?
C13 C14 1.356(5) . ?
C15 C16 1.362(5) . ?
C17 C18 1.510(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.505(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
S17 C21 1.729(3) . ?
S17 C22 1.745(3) . ?
S18 C21 1.720(3) . ?
S18 C23 1.751(3) . ?
S19 C22 1.741(3) . ?
S19 C24 1.804(3) . ?
S20 C23 1.729(3) . ?
S20 C25 1.806(3) . ?
C21 C21 1.387(6) 7_655 ?
C22 C23 1.362(5) . ?
C24 C25 1.523(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
Fe1 O6 2.038(3) 2_655 ?
Fe1 O6 2.038(3) . ?
Fe1 O1 2.040(2) 2_655 ?
Fe1 O1 2.040(2) . ?
Fe1 O2 2.046(3) 2_655 ?
Fe1 O2 2.046(3) . ?
C26 O1 1.290(4) . ?
C26 C27 1.412(5) . ?
C26 C30 1.456(5) . ?
C27 O2 1.284(4) . ?
C27 C28 1.457(6) . ?
C28 O3 1.218(5) . ?
C28 C29 1.523(5) . ?
C29 O4 1.219(4) . ?
C29 C30 1.501(5) . ?
C30 O5 1.232(4) . ?
C31 O6 1.284(4) . ?
C31 C31 1.425(7) 2_655 ?
C31 C32 1.449(5) . ?
C32 O7 1.233(4) . ?
C32 C33 1.501(5) . ?
C33 O8 1.227(7) . ?
C33 C32 1.501(5) 2_655 ?
