#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:33:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179383 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/80/4328033.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_4328033
loop_
_publ_author_name
'Eugenio Coronado'
'Simona Curreli'
'Carlos Giménez-Saiz'
'Carlos J. Gómez-García'
_publ_section_title
;
 The Series of Molecular Conductors and Superconductors
 ET4[AFe(C2O4)3].PhX (ET = bis(ethylenedithio)tetrathiafulvalene;
 (C2O4)2-= oxalate; A+= H3O+, K+; X = F, Cl, Br, and I): Influence of the
 Halobenzene Guest Molecules on the Crystal Structure and Superconducting
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1111
_journal_page_last               1126
_journal_paper_doi               10.1021/ic202269x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'4(C10 H8 S8), (C6 Fe O12), (C6 H5 F), (H3 O)'
_chemical_formula_sum            'C52 H40 F Fe O13 S32'
_chemical_formula_weight         1973.61
_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                 92.511(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3123(2)
_cell_length_b                   20.0205(3)
_cell_length_c                   35.2732(4)
_cell_measurement_reflns_used    45259
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     7275.4(2)
_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_molecular_graphics    'Ortep-3 for Windows (Farrugia, 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      292(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            28122
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       prism
_exptl_crystal_F_000             4012
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0699P)²+4.4210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                6185
_reflns_number_total             8238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202269x_si_002_1.cif
_cod_data_source_block           Compound_1_292K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4328033
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 -0.07731(7) 0.21455(4) 0.00888(2) 0.04152(18) Uani 1 1 d . . .
S2 S 0.16267(6) 0.14319(4) 0.03135(2) 0.03928(18) Uani 1 1 d . . .
S3 S 0.04163(7) 0.24638(4) -0.07285(2) 0.04245(18) Uani 1 1 d . . .
S4 S 0.27917(7) 0.17428(4) -0.04950(2) 0.04082(18) Uani 1 1 d . . .
S5 S -0.20496(7) 0.19378(4) 0.08045(2) 0.0487(2) Uani 1 1 d . . .
S6 S 0.08485(7) 0.11040(4) 0.10862(2) 0.04515(19) Uani 1 1 d . . .
S7 S 0.11903(10) 0.27589(5) -0.14989(2) 0.0612(2) Uani 1 1 d . . .
S8 S 0.40763(8) 0.19402(4) -0.12156(3) 0.0544(2) Uani 1 1 d . . .
C1 C 0.0760(2) 0.18783(13) -0.00329(8) 0.0339(6) Uani 1 1 d . . .
C2 C 0.1259(2) 0.20161(13) -0.03767(8) 0.0347(6) Uani 1 1 d . . .
C3 C -0.0672(3) 0.18049(14) 0.05462(8) 0.0362(6) Uani 1 1 d . . .
C4 C 0.0438(2) 0.14764(13) 0.06506(7) 0.0337(6) Uani 1 1 d . . .
C5 C 0.1623(3) 0.24107(14) -0.10591(8) 0.0399(6) Uani 1 1 d . . .
C6 C 0.2723(3) 0.20873(14) -0.09491(8) 0.0389(6) Uani 1 1 d . . .
C7 C -0.1473(3) 0.17004(16) 0.12797(9) 0.0471(7) Uani 1 1 d . . .
H7A H -0.0930 0.2056 0.1385 0.057 Uiso 1 1 calc R . .
H7B H -0.2213 0.1654 0.1438 0.057 Uiso 1 1 calc R . .
C8 C -0.0708(3) 0.10566(15) 0.12941(9) 0.0434(7) Uani 1 1 d . . .
H8A H -0.1217 0.0712 0.1164 0.052 Uiso 1 1 calc R . .
H8B H -0.0580 0.0921 0.1557 0.052 Uiso 1 1 calc R . .
C9 C 0.2629(4) 0.2623(2) -0.17617(10) 0.0761(12) Uani 1 1 d . . .
H9A H 0.2391 0.2641 -0.2031 0.091 Uiso 1 1 calc R . .
H9B H 0.3233 0.2985 -0.1706 0.091 Uiso 1 1 calc R . .
C10 C 0.3313(4) 0.1967(2) -0.16782(11) 0.0693(11) Uani 1 1 d . . .
H10A H 0.3963 0.1896 -0.1865 0.083 Uiso 1 1 calc R . .
H10B H 0.2687 0.1606 -0.1703 0.083 Uiso 1 1 calc R . .
S9 S 0.52579(7) 0.08865(4) 0.01897(2) 0.04156(18) Uani 1 1 d . . .
S10 S 0.75868(7) 0.01261(4) 0.04339(2) 0.03994(18) Uani 1 1 d . . .
S11 S 0.64975(7) 0.11802(4) -0.06134(2) 0.04146(18) Uani 1 1 d . . .
S12 S 0.88465(6) 0.04366(4) -0.03715(2) 0.03978(18) Uani 1 1 d . . .
S13 S 0.39092(8) 0.07018(5) 0.08941(2) 0.0571(2) Uani 1 1 d . . .
S14 S 0.66993(7) -0.01753(4) 0.12011(2) 0.0494(2) Uani 1 1 d . . .
S15 S 0.74744(9) 0.15673(5) -0.13609(2) 0.0540(2) Uani 1 1 d . . .
S16 S 1.02320(7) 0.07242(4) -0.10686(2) 0.0455(2) Uani 1 1 d . . .
C11 C 0.6793(2) 0.06010(14) 0.00819(8) 0.0345(6) Uani 1 1 d . . .
C12 C 0.7324(2) 0.07330(13) -0.02578(8) 0.0335(6) Uani 1 1 d . . .
C13 C 0.5293(3) 0.05414(14) 0.06442(8) 0.0367(6) Uani 1 1 d . A .
C14 C 0.6362(2) 0.01942(14) 0.07586(8) 0.0352(6) Uani 1 1 d . A .
C15 C 0.7769(3) 0.11754(13) -0.09259(8) 0.0360(6) Uani 1 1 d . B .
C16 C 0.8854(3) 0.08387(13) -0.08093(8) 0.0360(6) Uani 1 1 d . B .
C17A C 0.4535(10) 0.0544(5) 0.1383(3) 0.049(2) Uani 0.625(12) 1 d P A 1
H17A H 0.5147 0.0893 0.1457 0.058 Uiso 0.625(12) 1 calc PR A 1
H17B H 0.3821 0.0563 0.1553 0.058 Uiso 0.625(12) 1 calc PR A 1
C18A C 0.5201(5) -0.0129(4) 0.14242(15) 0.0437(18) Uani 0.625(12) 1 d P A 1
H18A H 0.4626 -0.0470 0.1318 0.052 Uiso 0.625(12) 1 calc PR A 1
H18B H 0.5347 -0.0226 0.1692 0.052 Uiso 0.625(12) 1 calc PR A 1
C17B C 0.4176(16) 0.0296(8) 0.1317(5) 0.050(3) Uani 0.375(12) 1 d P A 2
H17C H 0.3607 0.0484 0.1501 0.059 Uiso 0.375(12) 1 calc PR A 2
H17D H 0.3946 -0.0171 0.1283 0.059 Uiso 0.375(12) 1 calc PR A 2
C18B C 0.5537(10) 0.0339(7) 0.1472(3) 0.056(4) Uani 0.375(12) 1 d P A 2
H18C H 0.5568 0.0191 0.1734 0.067 Uiso 0.375(12) 1 calc PR A 2
H18D H 0.5814 0.0802 0.1468 0.067 Uiso 0.375(12) 1 calc PR A 2
C19A C 0.8664(10) 0.1248(6) -0.1667(3) 0.047(2) Uani 0.561(16) 1 d P B 1
H19A H 0.8248 0.1163 -0.1915 0.057 Uiso 0.561(16) 1 calc PR B 1
H19B H 0.9318 0.1589 -0.1699 0.057 Uiso 0.561(16) 1 calc PR B 1
C20A C 0.9337(8) 0.0612(5) -0.15303(17) 0.045(2) Uani 0.561(16) 1 d P B 1
H20A H 0.9938 0.0468 -0.1718 0.054 Uiso 0.561(16) 1 calc PR B 1
H20B H 0.8694 0.0262 -0.1506 0.054 Uiso 0.561(16) 1 calc PR B 1
C19B C 0.8399(15) 0.0986(7) -0.1641(4) 0.053(3) Uani 0.439(16) 1 d P B 2
H19C H 0.8047 0.0541 -0.1611 0.063 Uiso 0.439(16) 1 calc PR B 2
H19D H 0.8285 0.1106 -0.1907 0.063 Uiso 0.439(16) 1 calc PR B 2
C20B C 0.9817(11) 0.0971(7) -0.1536(2) 0.056(3) Uani 0.439(16) 1 d P B 2
H20C H 1.0170 0.1414 -0.1575 0.067 Uiso 0.439(16) 1 calc PR B 2
H20D H 1.0235 0.0669 -0.1708 0.067 Uiso 0.439(16) 1 calc PR B 2
Fe1 Fe 1.0000 0.08228(3) 0.2500 0.03837(15) Uani 1 2 d S . .
C21 C 1.0454(3) 0.21780(16) 0.26825(9) 0.0478(8) Uani 1 1 d . . .
C22 C 0.7673(3) 0.02232(15) 0.27003(8) 0.0431(7) Uani 1 1 d . . .
C23 C 0.7975(3) -0.00719(15) 0.23062(8) 0.0432(7) Uani 1 1 d . . .
O1 O 1.0705(2) 0.15951(11) 0.28120(6) 0.0504(5) Uani 1 1 d . . .
O2 O 1.0854(3) 0.27064(12) 0.28164(8) 0.0682(7) Uani 1 1 d . . .
O3 O 0.8467(2) 0.06713(10) 0.28213(6) 0.0458(5) Uani 1 1 d . . .
O4 O 0.89989(19) 0.01695(10) 0.21676(5) 0.0458(5) Uani 1 1 d . . .
O5 O 0.6739(2) 0.00049(13) 0.28657(7) 0.0653(7) Uani 1 1 d . . .
O6 O 0.7257(2) -0.04889(12) 0.21538(7) 0.0613(6) Uani 1 1 d . . .
F1 F 0.5000 0.3354(4) 0.2500 0.202(3) Uani 1 2 d S . .
C24 C 0.5000 0.2674(4) 0.2500 0.095(2) Uani 1 2 d S . .
C25 C 0.5956(5) 0.2361(3) 0.23146(14) 0.0958(16) Uani 1 1 d . . .
H25 H 0.6588 0.2600 0.2192 0.115 Uiso 1 1 calc R . .
C26 C 0.5943(5) 0.1683(3) 0.23164(17) 0.1080(18) Uani 1 1 d . . .
H26 H 0.6576 0.1446 0.2193 0.130 Uiso 1 1 calc R . .
C27 C 0.5000 0.1349(4) 0.2500 0.118(3) Uani 1 2 d S . .
H27 H 0.5000 0.0884 0.2500 0.142 Uiso 1 2 calc SR . .
O1W O 0.5000 -0.09801(19) 0.2500 0.0808(12) Uani 1 2 d S . .
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'
S S 0.1246 0.1234 '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'
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'
F F 0.0171 0.0103 '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
C1 S1 C3 95.13(12) . .
C1 S2 C4 95.64(12) . .
C2 S3 C5 95.55(13) . .
C2 S4 C6 95.46(13) . .
C3 S5 C7 101.59(14) . .
C4 S6 C8 101.30(14) . .
C5 S7 C9 102.28(17) . .
C6 S8 C10 99.03(16) . .
C2 C1 S2 121.9(2) . .
C2 C1 S1 122.6(2) . .
S2 C1 S1 115.54(15) . .
C1 C2 S3 122.9(2) . .
C1 C2 S4 122.1(2) . .
S3 C2 S4 115.03(15) . .
C4 C3 S5 129.1(2) . .
C4 C3 S1 117.0(2) . .
S5 C3 S1 113.93(16) . .
C3 C4 S6 128.0(2) . .
C3 C4 S2 116.7(2) . .
S6 C4 S2 115.33(15) . .
C6 C5 S7 128.9(2) . .
C6 C5 S3 116.9(2) . .
S7 C5 S3 114.09(17) . .
C5 C6 S8 127.6(2) . .
C5 C6 S4 117.0(2) . .
S8 C6 S4 115.34(16) . .
C8 C7 S5 113.8(2) . .
C8 C7 H7A 108.8 . .
S5 C7 H7A 108.8 . .
C8 C7 H7B 108.8 . .
S5 C7 H7B 108.8 . .
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 114.7(3) . .
C10 C9 H9A 108.6 . .
S7 C9 H9A 108.6 . .
C10 C9 H9B 108.6 . .
S7 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
C9 C10 S8 112.8(3) . .
C9 C10 H10A 109.0 . .
S8 C10 H10A 109.0 . .
C9 C10 H10B 109.0 . .
S8 C10 H10B 109.0 . .
H10A C10 H10B 107.8 . .
C11 S9 C13 95.05(12) . .
C11 S10 C14 95.40(12) . .
C12 S11 C15 95.43(13) . .
C12 S12 C16 94.94(13) . .
C17B S13 C13 104.5(6) . .
C13 S13 C17A 100.4(3) . .
C14 S14 C18A 103.40(18) . .
C14 S14 C18B 96.7(3) . .
C15 S15 C19A 105.9(4) . .
C15 S15 C19B 96.6(5) . .
C16 S16 C20B 106.6(3) . .
C16 S16 C20A 95.3(2) . .
C12 C11 S10 122.6(2) . .
C12 C11 S9 122.1(2) . .
S10 C11 S9 115.30(15) . .
C11 C12 S11 122.1(2) . .
C11 C12 S12 122.4(2) . .
S11 C12 S12 115.38(15) . .
C14 C13 S13 128.4(2) . .
C14 C13 S9 117.6(2) . .
S13 C13 S9 114.06(15) . .
C13 C14 S10 116.7(2) . .
C13 C14 S14 127.8(2) . .
S10 C14 S14 115.52(15) . .
C16 C15 S15 127.1(2) . .
C16 C15 S11 116.3(2) . .
S15 C15 S11 116.51(16) . .
C15 C16 S16 126.1(2) . .
C15 C16 S12 117.6(2) . .
S16 C16 S12 116.18(16) . .
C18A C17A S13 112.4(6) . .
C18A C17A H17A 109.1 . .
S13 C17A H17A 109.1 . .
C18A C17A H17B 109.1 . .
S13 C17A H17B 109.1 . .
H17A C17A H17B 107.9 . .
C17A C18A S14 113.9(6) . .
C17A C18A H18A 108.8 . .
S14 C18A H18A 108.8 . .
C17A C18A H18B 108.8 . .
S14 C18A H18B 108.8 . .
H18A C18A H18B 107.7 . .
C18B C17B S13 114.0(11) . .
C18B C17B H17C 108.8 . .
S13 C17B H17C 108.8 . .
C18B C17B H17D 108.8 . .
S13 C17B H17D 108.8 . .
H17C C17B H17D 107.7 . .
C17B C18B S14 113.4(10) . .
C17B C18B H18C 108.9 . .
S14 C18B H18C 108.9 . .
C17B C18B H18D 108.9 . .
S14 C18B H18D 108.9 . .
H18C C18B H18D 107.7 . .
C20A C19A S15 115.1(7) . .
C20A C19A H19A 108.5 . .
S15 C19A H19A 108.5 . .
C20A C19A H19B 108.5 . .
S15 C19A H19B 108.5 . .
H19A C19A H19B 107.5 . .
C19A C20A S16 112.4(7) . .
C19A C20A H20A 109.1 . .
S16 C20A H20A 109.1 . .
C19A C20A H20B 109.1 . .
S16 C20A H20B 109.1 . .
H20A C20A H20B 107.9 . .
C20B C19B S15 114.1(10) . .
C20B C19B H19C 108.7 . .
S15 C19B H19C 108.7 . .
C20B C19B H19D 108.7 . .
S15 C19B H19D 108.7 . .
H19C C19B H19D 107.6 . .
C19B C20B S16 115.8(10) . .
C19B C20B H20C 108.3 . .
S16 C20B H20C 108.3 . .
C19B C20B H20D 108.3 . .
S16 C20B H20D 108.3 . .
H20C C20B H20D 107.4 . .
O3 Fe1 O3 162.62(12) . 2_755
O3 Fe1 O4 80.45(8) . .
O3 Fe1 O4 88.24(8) 2_755 .
O3 Fe1 O4 88.24(8) . 2_755
O3 Fe1 O4 80.45(8) 2_755 2_755
O4 Fe1 O4 98.87(13) . 2_755
O3 Fe1 O1 94.69(9) . .
O3 Fe1 O1 98.63(9) 2_755 .
O4 Fe1 O1 168.84(9) . .
O4 Fe1 O1 90.97(9) 2_755 .
O3 Fe1 O1 98.63(9) . 2_755
O3 Fe1 O1 94.69(9) 2_755 2_755
O4 Fe1 O1 90.97(9) . 2_755
O4 Fe1 O1 168.84(9) 2_755 2_755
O1 Fe1 O1 79.77(13) . 2_755
O2 C21 O1 126.4(3) . .
O2 C21 C21 120.0(2) . 2_755
O1 C21 C21 113.65(18) . 2_755
O5 C22 O3 126.7(3) . .
O5 C22 C23 118.8(3) . .
O3 C22 C23 114.5(2) . .
O6 C23 O4 125.7(3) . .
O6 C23 C22 120.7(3) . .
O4 C23 C22 113.6(3) . .
C21 O1 Fe1 116.3(2) . .
C22 O3 Fe1 115.30(18) . .
C23 O4 Fe1 115.75(18) . .
C25 C24 C25 125.1(8) 2_655 .
C25 C24 F1 117.5(4) 2_655 .
C25 C24 F1 117.5(4) . .
C26 C25 C24 116.9(6) . .
C26 C25 H25 121.6 . .
C24 C25 H25 121.6 . .
C25 C26 C27 119.9(7) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C26 C27 C26 121.4(9) . 2_655
C26 C27 H27 119.3 . .
C26 C27 H27 119.3 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.741(3) .
S1 C3 1.751(3) .
S2 C1 1.731(3) .
S2 C4 1.747(3) .
S3 C2 1.733(3) .
S3 C5 1.746(3) .
S4 C2 1.740(3) .
S4 C6 1.743(3) .
S5 C3 1.741(3) .
S5 C7 1.817(3) .
S6 C4 1.743(3) .
S6 C8 1.796(3) .
S7 C5 1.741(3) .
S7 C9 1.804(4) .
S8 C6 1.742(3) .
S8 C10 1.781(4) .
C1 C2 1.366(4) .
C3 C4 1.357(4) .
C5 C6 1.348(4) .
C7 C8 1.511(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.513(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
S9 C11 1.741(3) .
S9 C13 1.745(3) .
S10 C11 1.739(3) .
S10 C14 1.747(3) .
S11 C12 1.734(3) .
S11 C15 1.750(3) .
S12 C12 1.742(3) .
S12 C16 1.742(3) .
S13 C17B 1.710(16) .
S13 C13 1.740(3) .
S13 C17A 1.841(9) .
S14 C14 1.748(3) .
S14 C18A 1.767(5) .
S14 C18B 1.872(10) .
S15 C15 1.738(3) .
S15 C19A 1.789(10) .
S15 C19B 1.822(14) .
S16 C16 1.738(3) .
S16 C20B 1.755(9) .
S16 C20A 1.850(7) .
C11 C12 1.365(4) .
C13 C14 1.349(4) .
C15 C16 1.355(4) .
C17A C18A 1.517(12) .
C17A H17A 0.9700 .
C17A H17B 0.9700 .
C18A H18A 0.9700 .
C18A H18B 0.9700 .
C17B C18B 1.49(2) .
C17B H17C 0.9700 .
C17B H17D 0.9700 .
C18B H18C 0.9700 .
C18B H18D 0.9700 .
C19A C20A 1.519(15) .
C19A H19A 0.9700 .
C19A H19B 0.9700 .
C20A H20A 0.9700 .
C20A H20B 0.9700 .
C19B C20B 1.49(2) .
C19B H19C 0.9700 .
C19B H19D 0.9700 .
C20B H20C 0.9700 .
C20B H20D 0.9700 .
Fe1 O3 2.0079(19) .
Fe1 O3 2.0079(19) 2_755
Fe1 O4 2.011(2) .
Fe1 O4 2.011(2) 2_755
Fe1 O1 2.015(2) .
Fe1 O1 2.015(2) 2_755
C21 O2 1.223(4) .
C21 O1 1.276(4) .
C21 C21 1.558(7) 2_755
C22 O5 1.228(3) .
C22 O3 1.276(4) .
C22 C23 1.555(4) .
C23 O6 1.225(4) .
C23 O4 1.278(3) .
F1 C24 1.362(9) .
C24 C25 1.359(6) 2_655
C24 C25 1.359(6) .
C25 C26 1.357(7) .
C25 H25 0.9300 .
C26 C27 1.367(7) .
C26 H26 0.9300 .
C27 C26 1.367(7) 2_655
C27 H27 0.9300 .
