#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:33:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179383 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/80/4328034.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_4328034
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 Cl), (H3 O)'
_chemical_formula_sum            'C52 H40 Cl Fe O13 S32'
_chemical_formula_weight         1990.06
_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                 92.974(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2899(4)
_cell_length_b                   20.026(10)
_cell_length_c                   35.411(10)
_cell_measurement_reflns_used    65438
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     7287(4)
_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      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0982
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            31942
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.702
_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    1.814
_exptl_crystal_description       prism
_exptl_crystal_F_000             4044
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8169
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0623
_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)+(0.0626P)²+2.2508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                4617
_reflns_number_total             8169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202269x_si_002_2.cif
_cod_data_source_block           Compound_2_293K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4328034
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 -0.07707(11) 0.21406(6) 0.00870(3) 0.0384(3) Uani 1 1 d . . .
S2 S 0.16443(11) 0.14345(6) 0.03135(3) 0.0355(3) Uani 1 1 d . . .
S3 S 0.04009(11) 0.24562(6) -0.07292(3) 0.0381(3) Uani 1 1 d . . .
S4 S 0.27908(11) 0.17403(6) -0.04930(3) 0.0373(3) Uani 1 1 d . . .
S5 S -0.20342(12) 0.19328(6) 0.07992(4) 0.0446(3) Uani 1 1 d . . .
S6 S 0.08819(11) 0.11100(6) 0.10828(4) 0.0419(3) Uani 1 1 d . . .
S7 S 0.11513(15) 0.27386(7) -0.14978(4) 0.0563(4) Uani 1 1 d . . .
S8 S 0.40581(13) 0.19315(6) -0.12109(4) 0.0488(4) Uani 1 1 d . . .
C1 C 0.0756(4) 0.18758(19) -0.00328(12) 0.0299(10) Uani 1 1 d . . .
C2 C 0.1255(4) 0.20109(19) -0.03765(12) 0.0306(10) Uani 1 1 d . . .
C3 C -0.0658(4) 0.1801(2) 0.05451(12) 0.0317(10) Uani 1 1 d . . .
C4 C 0.0458(4) 0.1477(2) 0.06469(11) 0.0295(10) Uani 1 1 d . . .
C5 C 0.1594(4) 0.2397(2) -0.10592(13) 0.0367(11) Uani 1 1 d . . .
C6 C 0.2705(4) 0.20771(19) -0.09456(12) 0.0326(11) Uani 1 1 d . . .
C7 C -0.1454(5) 0.1700(2) 0.12708(13) 0.0447(13) Uani 1 1 d . . .
H7A H -0.0922 0.2060 0.1377 0.054 Uiso 1 1 calc R . .
H7B H -0.2197 0.1649 0.1426 0.054 Uiso 1 1 calc R . .
C8 C -0.0668(4) 0.1062(2) 0.12914(14) 0.0446(13) Uani 1 1 d . . .
H8A H -0.1175 0.0710 0.1166 0.054 Uiso 1 1 calc R . .
H8B H -0.0528 0.0936 0.1555 0.054 Uiso 1 1 calc R . .
C9 C 0.2597(6) 0.2612(3) -0.17561(15) 0.0715(18) Uani 1 1 d . . .
H9A H 0.2360 0.2630 -0.2025 0.086 Uiso 1 1 calc R . .
H9B H 0.3195 0.2977 -0.1699 0.086 Uiso 1 1 calc R . .
C10 C 0.3292(6) 0.1963(3) -0.16714(16) 0.0662(17) Uani 1 1 d . . .
H10A H 0.3944 0.1896 -0.1856 0.079 Uiso 1 1 calc R . .
H10B H 0.2670 0.1600 -0.1699 0.079 Uiso 1 1 calc R . .
S9 S 0.52586(11) 0.08836(6) 0.01951(3) 0.0385(3) Uani 1 1 d . . .
S10 S 0.75878(11) 0.01215(6) 0.04388(3) 0.0366(3) Uani 1 1 d . . .
S11 S 0.64740(11) 0.11733(6) -0.06039(3) 0.0377(3) Uani 1 1 d . . .
S12 S 0.88315(11) 0.04267(5) -0.03654(3) 0.0354(3) Uani 1 1 d . . .
S13 S 0.39288(12) 0.07169(7) 0.08972(4) 0.0551(4) Uani 1 1 d U . .
S14 S 0.67255(11) -0.01650(6) 0.12060(4) 0.0451(3) Uani 1 1 d . . .
S15 S 0.74330(13) 0.15724(6) -0.13454(4) 0.0498(4) Uani 1 1 d . . .
S16 S 1.01985(11) 0.07202(6) -0.10619(4) 0.0404(3) Uani 1 1 d . . .
C11 C 0.6792(4) 0.05936(19) 0.00888(12) 0.0296(10) Uani 1 1 d . . .
C12 C 0.7315(4) 0.0724(2) -0.02494(12) 0.0300(10) Uani 1 1 d . . .
C13 C 0.5301(4) 0.0551(2) 0.06478(13) 0.0332(10) Uani 1 1 d . A .
C14 C 0.6384(4) 0.02003(19) 0.07654(12) 0.0298(10) Uani 1 1 d . A .
C15 C 0.7750(4) 0.1173(2) -0.09136(13) 0.0349(11) Uani 1 1 d . B .
C16 C 0.8833(4) 0.08318(19) -0.07994(12) 0.0289(10) Uani 1 1 d . B .
C17A C 0.4551(13) 0.0537(7) 0.1386(4) 0.045(3) Uani 0.656(15) 1 d PU A 1
H17A H 0.5165 0.0882 0.1467 0.054 Uiso 0.656(15) 1 calc PR A 1
H17B H 0.3833 0.0550 0.1553 0.054 Uiso 0.656(15) 1 calc PR A 1
C18A C 0.5207(7) -0.0130(5) 0.1421(2) 0.038(3) Uani 0.656(15) 1 d P A 1
H18A H 0.4634 -0.0466 0.1307 0.046 Uiso 0.656(15) 1 calc PR A 1
H18B H 0.5343 -0.0239 0.1687 0.046 Uiso 0.656(15) 1 calc PR A 1
C17B C 0.419(3) 0.0330(13) 0.1305(8) 0.045(4) Uani 0.344(15) 1 d PU A 2
H17C H 0.3622 0.0525 0.1485 0.055 Uiso 0.344(15) 1 calc PR A 2
H17D H 0.3935 -0.0133 0.1271 0.055 Uiso 0.344(15) 1 calc PR A 2
C18B C 0.5560(17) 0.0345(12) 0.1476(4) 0.052(6) Uani 0.344(15) 1 d PU A 2
H18C H 0.5559 0.0180 0.1733 0.063 Uiso 0.344(15) 1 calc PR A 2
H18D H 0.5860 0.0804 0.1486 0.063 Uiso 0.344(15) 1 calc PR A 2
C19A C 0.8611(15) 0.1257(9) -0.1650(4) 0.043(3) Uani 0.63(3) 1 d P B 1
H19A H 0.8185 0.1171 -0.1896 0.052 Uiso 0.63(3) 1 calc PR B 1
H19B H 0.9262 0.1599 -0.1683 0.052 Uiso 0.63(3) 1 calc PR B 1
C20A C 0.9293(14) 0.0627(8) -0.1516(3) 0.038(3) Uani 0.63(3) 1 d P B 1
H20A H 0.9888 0.0488 -0.1705 0.046 Uiso 0.63(3) 1 calc PR B 1
H20B H 0.8651 0.0276 -0.1494 0.046 Uiso 0.63(3) 1 calc PR B 1
C19B C 0.832(3) 0.0989(16) -0.1630(9) 0.060(8) Uani 0.37(3) 1 d P B 2
H19C H 0.7941 0.0548 -0.1607 0.072 Uiso 0.37(3) 1 calc PR B 2
H19D H 0.8210 0.1121 -0.1893 0.072 Uiso 0.37(3) 1 calc PR B 2
C20B C 0.978(3) 0.0942(17) -0.1524(6) 0.059(7) Uani 0.37(3) 1 d P B 2
H20C H 1.0174 0.1371 -0.1573 0.071 Uiso 0.37(3) 1 calc PR B 2
H20D H 1.0162 0.0618 -0.1690 0.071 Uiso 0.37(3) 1 calc PR B 2
Fe1 Fe 1.0000 0.08165(4) 0.2500 0.0382(3) Uani 1 2 d S . .
C21 C 1.0453(5) 0.2172(3) 0.26813(14) 0.0473(13) Uani 1 1 d . . .
C22 C 0.7687(5) 0.0211(2) 0.27067(13) 0.0373(11) Uani 1 1 d . . .
C23 C 0.7936(5) -0.0058(2) 0.23063(14) 0.0386(11) Uani 1 1 d . . .
O1 O 1.0723(3) 0.15870(16) 0.28111(9) 0.0493(9) Uani 1 1 d . . .
O2 O 1.0847(4) 0.27018(17) 0.28178(11) 0.0666(11) Uani 1 1 d . . .
O3 O 0.8494(3) 0.06590(15) 0.28274(9) 0.0448(8) Uani 1 1 d . . .
O4 O 0.8972(3) 0.01678(15) 0.21692(8) 0.0445(8) Uani 1 1 d . . .
O5 O 0.6779(4) -0.00127(17) 0.28791(10) 0.0619(10) Uani 1 1 d . . .
O6 O 0.7182(3) -0.04549(17) 0.21520(10) 0.0568(10) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.35004(11) 0.2500 0.0997(10) Uani 1 2 d S . .
C24 C 0.5000 0.2626(4) 0.2500 0.057(2) Uani 1 2 d S . .
C25 C 0.5958(5) 0.2301(3) 0.23139(16) 0.0625(16) Uani 1 1 d . . .
H25 H 0.6592 0.2537 0.2191 0.075 Uiso 1 1 calc R . .
C26 C 0.5938(6) 0.1614(3) 0.2318(2) 0.087(2) Uani 1 1 d . . .
H26 H 0.6571 0.1380 0.2194 0.105 Uiso 1 1 calc R . .
C27 C 0.5000 0.1264(5) 0.2500 0.107(4) Uani 1 2 d S . .
H27 H 0.5000 0.0799 0.2500 0.129 Uiso 1 2 calc SR . .
O1W O 0.5000 -0.0988(2) 0.2500 0.0759(17) 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'
Cl Cl 0.1484 0.1585 '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 95.2(2) . .
C1 S2 C4 95.3(2) . .
C2 S3 C5 95.7(2) . .
C6 S4 C2 95.4(2) . .
C3 S5 C7 101.6(2) . .
C4 S6 C8 101.6(2) . .
C5 S7 C9 102.3(2) . .
C6 S8 C10 99.2(2) . .
C2 C1 S1 122.9(3) . .
C2 C1 S2 121.4(3) . .
S1 C1 S2 115.8(2) . .
C1 C2 S3 122.8(3) . .
C1 C2 S4 122.3(3) . .
S3 C2 S4 114.9(2) . .
C4 C3 S5 129.7(4) . .
C4 C3 S1 116.5(3) . .
S5 C3 S1 113.8(2) . .
C3 C4 S6 127.4(3) . .
C3 C4 S2 117.2(3) . .
S6 C4 S2 115.3(2) . .
C6 C5 S7 129.1(4) . .
C6 C5 S3 116.5(4) . .
S7 C5 S3 114.3(3) . .
C5 C6 S4 117.4(3) . .
C5 C6 S8 127.2(4) . .
S4 C6 S8 115.4(3) . .
C8 C7 S5 114.4(3) . .
C8 C7 H7A 108.7 . .
S5 C7 H7A 108.7 . .
C8 C7 H7B 108.7 . .
S5 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C7 C8 S6 114.8(3) . .
C7 C8 H8A 108.6 . .
S6 C8 H8A 108.6 . .
C7 C8 H8B 108.6 . .
S6 C8 H8B 108.6 . .
H8A C8 H8B 107.5 . .
C10 C9 S7 114.5(4) . .
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 113.4(4) . .
C9 C10 H10A 108.9 . .
S8 C10 H10A 108.9 . .
C9 C10 H10B 108.9 . .
S8 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
C13 S9 C11 95.3(2) . .
C11 S10 C14 95.71(19) . .
C12 S11 C15 95.2(2) . .
C12 S12 C16 95.2(2) . .
C17B S13 C13 104.8(10) . .
C13 S13 C17A 100.8(5) . .
C14 S14 C18A 103.1(3) . .
C14 S14 C18B 97.0(5) . .
C15 S15 C19B 96.6(11) . .
C15 S15 C19A 105.5(5) . .
C20B S16 C16 107.8(8) . .
C16 S16 C20A 95.4(5) . .
C12 C11 S10 122.7(3) . .
C12 C11 S9 122.0(3) . .
S10 C11 S9 115.3(2) . .
C11 C12 S11 121.9(3) . .
C11 C12 S12 122.8(3) . .
S11 C12 S12 115.2(2) . .
C14 C13 S9 117.5(3) . .
C14 C13 S13 128.1(4) . .
S9 C13 S13 114.5(2) . .
C13 C14 S14 127.8(3) . .
C13 C14 S10 116.2(3) . .
S14 C14 S10 116.0(2) . .
C16 C15 S15 127.5(3) . .
C16 C15 S11 116.5(3) . .
S15 C15 S11 115.9(3) . .
C15 C16 S16 125.6(4) . .
C15 C16 S12 117.5(3) . .
S16 C16 S12 116.8(2) . .
C18A C17A S13 112.6(9) . .
C18A C17A H17A 109.1 . .
S13 C17A H17A 109.1 . .
C18A C17A H17B 109.1 . .
S13 C17A H17B 109.1 . .
H17A C17A H17B 107.8 . .
C17A C18A S14 113.7(8) . .
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 117(2) . .
C18B C17B H17C 108.1 . .
S13 C17B H17C 108.1 . .
C18B C17B H17D 108.1 . .
S13 C17B H17D 108.1 . .
H17C C17B H17D 107.3 . .
C17B C18B S14 113.2(16) . .
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 115.2(12) . .
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 113.5(12) . .
C19A C20A H20A 108.9 . .
S16 C20A H20A 108.9 . .
C19A C20A H20B 108.9 . .
S16 C20A H20B 108.9 . .
H20A C20A H20B 107.7 . .
C20B C19B S15 115(2) . .
C20B C19B H19C 108.6 . .
S15 C19B H19C 108.6 . .
C20B C19B H19D 108.6 . .
S15 C19B H19D 108.6 . .
H19C C19B H19D 107.6 . .
C19B C20B S16 116(2) . .
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 161.92(18) 2_755 .
O3 Fe1 O4 87.75(13) 2_755 .
O3 Fe1 O4 80.59(13) . .
O3 Fe1 O4 80.59(13) 2_755 2_755
O3 Fe1 O4 87.75(13) . 2_755
O4 Fe1 O4 99.60(19) . 2_755
O3 Fe1 O1 94.51(13) 2_755 2_755
O3 Fe1 O1 99.32(13) . 2_755
O4 Fe1 O1 90.46(14) . 2_755
O4 Fe1 O1 168.57(14) 2_755 2_755
O3 Fe1 O1 99.32(13) 2_755 .
O3 Fe1 O1 94.51(13) . .
O4 Fe1 O1 168.57(14) . .
O4 Fe1 O1 90.46(14) 2_755 .
O1 Fe1 O1 80.1(2) 2_755 .
O2 C21 O1 126.0(5) . .
O2 C21 C21 120.0(3) . 2_755
O1 C21 C21 114.0(3) . 2_755
O5 C22 O3 126.0(5) . .
O5 C22 C23 119.6(5) . .
O3 C22 C23 114.4(4) . .
O6 C23 O4 125.7(5) . .
O6 C23 C22 120.3(4) . .
O4 C23 C22 114.0(4) . .
C21 O1 Fe1 115.9(3) . .
C22 O3 Fe1 115.1(3) . .
C23 O4 Fe1 115.5(3) . .
C25 C24 C25 123.7(8) . 2_655
C25 C24 Cl1 118.1(4) . .
C25 C24 Cl1 118.1(4) 2_655 .
C26 C25 C24 117.1(6) . .
C26 C25 H25 121.5 . .
C24 C25 H25 121.5 . .
C25 C26 C27 121.6(7) . .
C25 C26 H26 119.2 . .
C27 C26 H26 119.2 . .
C26 C27 C26 118.9(9) 2_655 .
C26 C27 H27 120.5 2_655 .
C26 C27 H27 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.732(4) .
S1 C3 1.757(5) .
S2 C1 1.733(4) .
S2 C4 1.743(4) .
S3 C2 1.736(4) .
S3 C5 1.742(5) .
S4 C6 1.737(5) .
S4 C2 1.741(4) .
S5 C3 1.737(4) .
S5 C7 1.805(5) .
S6 C4 1.744(4) .
S6 C8 1.795(4) .
S7 C5 1.736(5) .
S7 C9 1.804(6) .
S8 C6 1.744(4) .
S8 C10 1.775(6) .
C1 C2 1.372(6) .
C3 C4 1.352(6) .
C5 C6 1.354(6) .
C7 C8 1.512(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.506(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
S9 C13 1.735(4) .
S9 C11 1.741(4) .
S10 C11 1.731(4) .
S10 C14 1.745(4) .
S11 C12 1.738(4) .
S11 C15 1.754(4) .
S12 C12 1.739(4) .
S12 C16 1.738(4) .
S13 C17B 1.65(3) .
S13 C13 1.736(4) .
S13 C17A 1.849(13) .
S14 C14 1.743(4) .
S14 C18A 1.775(7) .
S14 C18B 1.875(17) .
S15 C15 1.741(5) .
S15 C19B 1.82(3) .
S15 C19A 1.781(16) .
S16 C20B 1.73(2) .
S16 C16 1.739(4) .
S16 C20A 1.826(11) .
C11 C12 1.363(6) .
C13 C14 1.363(6) .
C15 C16 1.352(6) .
C17A C18A 1.499(18) .
C17A H17A 0.9700 .
C17A H17B 0.9700 .
C18A H18A 0.9700 .
C18A H18B 0.9700 .
C17B C18B 1.51(3) .
C17B H17C 0.9700 .
C17B H17D 0.9700 .
C18B H18C 0.9700 .
C18B H18D 0.9700 .
C19A C20A 1.51(3) .
C19A H19A 0.9700 .
C19A H19B 0.9700 .
C20A H20A 0.9700 .
C20A H20B 0.9700 .
C19B C20B 1.53(5) .
C19B H19C 0.9700 .
C19B H19D 0.9700 .
C20B H20C 0.9700 .
C20B H20D 0.9700 .
Fe1 O3 2.008(3) 2_755
Fe1 O3 2.008(3) .
Fe1 O4 2.013(3) .
Fe1 O4 2.013(3) 2_755
Fe1 O1 2.016(3) 2_755
Fe1 O1 2.016(3) .
C21 O2 1.226(5) .
C21 O1 1.284(5) .
C21 C21 1.547(10) 2_755
C22 O5 1.227(5) .
C22 O3 1.280(5) .
C22 C23 1.550(6) .
C23 O6 1.221(5) .
C23 O4 1.276(5) .
Cl1 C24 1.752(8) .
C24 C25 1.377(6) .
C24 C25 1.377(6) 2_655
C25 C26 1.376(8) .
C25 H25 0.9300 .
C26 C27 1.381(8) .
C26 H26 0.9300 .
C27 C26 1.381(8) 2_655
C27 H27 0.9300 .
