#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:33:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179383 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/80/4328035.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_4328035
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 Br), (H3 O)'
_chemical_formula_sum            'C52 H40 Br Fe O13 S32'
_chemical_formula_weight         2034.52
_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                 93.238(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2875(3)
_cell_length_b                   20.0546(15)
_cell_length_c                   35.513(2)
_cell_measurement_reflns_used    113186
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     7315.1(7)
_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      292(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            38333
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.672
_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    1.847
_exptl_crystal_description       prism
_exptl_crystal_F_000             4116
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0639P)²+0.6031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                4980
_reflns_number_total             8228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202269x_si_002_3.cif
_cod_data_source_block           Compound_3_292K
_cod_original_cell_volume        7315.0(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4328035
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 -0.07720(10) 0.21363(5) 0.00861(3) 0.0401(3) Uani 1 1 d . . .
S2 S 0.16517(10) 0.14353(5) 0.03135(3) 0.0372(3) Uani 1 1 d . . .
S3 S 0.03920(10) 0.24532(5) -0.07269(3) 0.0402(3) Uani 1 1 d . . .
S4 S 0.27889(10) 0.17410(5) -0.04902(3) 0.0388(3) Uani 1 1 d . . .
S5 S -0.20272(10) 0.19278(5) 0.07961(3) 0.0463(3) Uani 1 1 d . . .
S6 S 0.08970(10) 0.11113(5) 0.10813(3) 0.0432(3) Uani 1 1 d . . .
S7 S 0.11348(13) 0.27277(6) -0.14957(3) 0.0564(3) Uani 1 1 d . . .
S8 S 0.40513(11) 0.19294(5) -0.12067(3) 0.0493(3) Uani 1 1 d . . .
C1 C 0.0764(4) 0.18765(17) -0.00350(10) 0.0317(9) Uani 1 1 d . . .
C2 C 0.1253(4) 0.20099(17) -0.03758(10) 0.0325(9) Uani 1 1 d . . .
C3 C -0.0649(4) 0.17985(17) 0.05411(11) 0.0352(9) Uani 1 1 d . . .
C4 C 0.0470(4) 0.14786(17) 0.06457(10) 0.0324(9) Uani 1 1 d . . .
C5 C 0.1595(4) 0.23945(17) -0.10534(10) 0.0356(9) Uani 1 1 d . . .
C6 C 0.2703(4) 0.20750(17) -0.09443(10) 0.0331(9) Uani 1 1 d . . .
C7 C -0.1448(4) 0.17028(19) 0.12682(11) 0.0445(11) Uani 1 1 d . . .
H7A H -0.0917 0.2064 0.1374 0.053 Uiso 1 1 calc R . .
H7B H -0.2190 0.1652 0.1423 0.053 Uiso 1 1 calc R . .
C8 C -0.0656(4) 0.10637(18) 0.12885(12) 0.0437(11) Uani 1 1 d . . .
H8A H -0.1163 0.0712 0.1163 0.052 Uiso 1 1 calc R . .
H8B H -0.0513 0.0938 0.1551 0.052 Uiso 1 1 calc R . .
C9 C 0.2589(5) 0.2601(3) -0.17532(12) 0.0692(15) Uani 1 1 d . . .
H9A H 0.2348 0.2613 -0.2021 0.083 Uiso 1 1 calc R . .
H9B H 0.3181 0.2970 -0.1698 0.083 Uiso 1 1 calc R . .
C10 C 0.3291(5) 0.1963(2) -0.16650(13) 0.0629(14) Uani 1 1 d . . .
H10A H 0.3948 0.1899 -0.1847 0.076 Uiso 1 1 calc R . .
H10B H 0.2677 0.1597 -0.1694 0.076 Uiso 1 1 calc R . .
S9 S 0.52566(10) 0.08826(5) 0.01982(3) 0.0395(3) Uani 1 1 d . . .
S10 S 0.75880(10) 0.01171(5) 0.04408(3) 0.0378(3) Uani 1 1 d . . .
S11 S 0.64626(10) 0.11726(5) -0.05979(3) 0.0393(3) Uani 1 1 d . . .
S12 S 0.88212(10) 0.04236(5) -0.03613(3) 0.0373(3) Uani 1 1 d . . .
S13 S 0.39421(11) 0.07220(6) 0.09000(3) 0.0585(4) Uani 1 1 d . . .
S14 S 0.67385(10) -0.01617(5) 0.12085(3) 0.0466(3) Uani 1 1 d . . .
S15 S 0.74096(12) 0.15764(6) -0.13353(3) 0.0514(3) Uani 1 1 d . . .
S16 S 1.01737(10) 0.07202(5) -0.10570(3) 0.0416(3) Uani 1 1 d . . .
C11 C 0.6791(4) 0.05927(17) 0.00916(10) 0.0311(9) Uani 1 1 d . . .
C12 C 0.7302(4) 0.07211(17) -0.02460(10) 0.0317(9) Uani 1 1 d . . .
C13 C 0.5314(4) 0.05536(17) 0.06528(10) 0.0326(9) Uani 1 1 d . A .
C14 C 0.6377(4) 0.02017(17) 0.07663(10) 0.0321(9) Uani 1 1 d . A .
C15 C 0.7732(4) 0.11729(17) -0.09063(10) 0.0320(9) Uani 1 1 d . B .
C16 C 0.8815(4) 0.08323(17) -0.07936(10) 0.0317(9) Uani 1 1 d . B .
C17A C 0.4534(16) 0.0532(6) 0.1389(3) 0.043(3) Uani 0.684(17) 1 d P A 1
H17A H 0.5128 0.0880 0.1479 0.051 Uiso 0.684(17) 1 calc PR A 1
H17B H 0.3802 0.0529 0.1550 0.051 Uiso 0.684(17) 1 calc PR A 1
C18A C 0.5224(6) -0.0135(5) 0.14211(18) 0.037(2) Uani 0.684(17) 1 d P A 1
H18A H 0.4659 -0.0474 0.1306 0.044 Uiso 0.684(17) 1 calc PR A 1
H18B H 0.5365 -0.0247 0.1686 0.044 Uiso 0.684(17) 1 calc PR A 1
C17B C 0.421(4) 0.0331(19) 0.1298(9) 0.082(12) Uani 0.316(17) 1 d P A 2
H17C H 0.3639 0.0521 0.1478 0.099 Uiso 0.316(17) 1 calc PR A 2
H17D H 0.3951 -0.0130 0.1259 0.099 Uiso 0.316(17) 1 calc PR A 2
C18B C 0.553(2) 0.0338(15) 0.1466(4) 0.068(8) Uani 0.316(17) 1 d P A 2
H18C H 0.5508 0.0169 0.1722 0.082 Uiso 0.316(17) 1 calc PR A 2
H18D H 0.5824 0.0796 0.1482 0.082 Uiso 0.316(17) 1 calc PR A 2
C19A C 0.8585(12) 0.1268(7) -0.1641(3) 0.044(3) Uani 0.67(3) 1 d P B 1
H19A H 0.8157 0.1195 -0.1888 0.052 Uiso 0.67(3) 1 calc PR B 1
H19B H 0.9239 0.1611 -0.1668 0.052 Uiso 0.67(3) 1 calc PR B 1
C20A C 0.9267(11) 0.0633(7) -0.1517(2) 0.040(3) Uani 0.67(3) 1 d P B 1
H20A H 0.9866 0.0504 -0.1706 0.048 Uiso 0.67(3) 1 calc PR B 1
H20B H 0.8627 0.0280 -0.1501 0.048 Uiso 0.67(3) 1 calc PR B 1
C19B C 0.828(3) 0.0990(16) -0.1613(8) 0.059(7) Uani 0.33(3) 1 d P B 2
H19C H 0.7902 0.0552 -0.1582 0.071 Uiso 0.33(3) 1 calc PR B 2
H19D H 0.8142 0.1111 -0.1876 0.071 Uiso 0.33(3) 1 calc PR B 2
C20B C 0.974(3) 0.0937(14) -0.1522(6) 0.061(7) Uani 0.33(3) 1 d P B 2
H20C H 1.0139 0.1362 -0.1576 0.074 Uiso 0.33(3) 1 calc PR B 2
H20D H 1.0095 0.0607 -0.1688 0.074 Uiso 0.33(3) 1 calc PR B 2
Fe1 Fe 1.0000 0.08179(4) 0.2500 0.0375(2) Uani 1 2 d S . .
C21 C 1.0454(4) 0.2171(2) 0.26816(11) 0.0446(11) Uani 1 1 d . . .
C22 C 0.7698(4) 0.0214(2) 0.27091(12) 0.0428(11) Uani 1 1 d . . .
C23 C 0.7922(4) -0.0054(2) 0.23062(11) 0.0408(10) Uani 1 1 d . . .
O1 O 1.0725(3) 0.15896(13) 0.28108(7) 0.0480(8) Uani 1 1 d . . .
O2 O 1.0853(3) 0.27013(15) 0.28202(10) 0.0673(10) Uani 1 1 d . . .
O3 O 0.8500(3) 0.06600(13) 0.28285(7) 0.0443(7) Uani 1 1 d . . .
O4 O 0.8964(3) 0.01728(13) 0.21710(7) 0.0448(7) Uani 1 1 d . . .
O5 O 0.6801(3) -0.00177(15) 0.28832(8) 0.0600(9) Uani 1 1 d . . .
O6 O 0.7157(3) -0.04420(14) 0.21518(8) 0.0560(8) Uani 1 1 d . . .
Br1 Br 0.5000 0.35323(4) 0.2500 0.0968(4) Uani 1 2 d S . .
C24 C 0.5000 0.2584(3) 0.2500 0.0559(17) Uani 1 2 d S . .
C25 C 0.5957(5) 0.2260(2) 0.23107(14) 0.0630(13) Uani 1 1 d . . .
H25 H 0.6584 0.2498 0.2188 0.076 Uiso 1 1 calc R . .
C26 C 0.5951(6) 0.1582(3) 0.23094(17) 0.0843(18) Uani 1 1 d . . .
H26 H 0.6575 0.1349 0.2183 0.101 Uiso 1 1 calc R . .
C27 C 0.5000 0.1235(4) 0.2500 0.105(3) Uani 1 2 d S . .
H27 H 0.5000 0.0771 0.2500 0.126 Uiso 1 2 calc SR . .
O1W O 0.5000 -0.0995(2) 0.2500 0.0789(16) 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'
Br Br -0.2901 2.4595 '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 95.34(17) . .
C1 S2 C4 95.61(17) . .
C2 S3 C5 95.19(18) . .
C2 S4 C6 95.60(18) . .
C3 S5 C7 102.12(19) . .
C4 S6 C8 101.53(19) . .
C5 S7 C9 102.2(2) . .
C6 S8 C10 99.3(2) . .
C2 C1 S2 121.8(3) . .
C2 C1 S1 123.1(3) . .
S2 C1 S1 115.12(19) . .
C1 C2 S3 122.7(3) . .
C1 C2 S4 122.2(3) . .
S3 C2 S4 115.2(2) . .
C4 C3 S5 129.2(3) . .
C4 C3 S1 117.0(3) . .
S5 C3 S1 113.8(2) . .
C3 C4 S2 117.0(3) . .
C3 C4 S6 127.7(3) . .
S2 C4 S6 115.3(2) . .
C6 C5 S3 117.5(3) . .
C6 C5 S7 128.5(3) . .
S3 C5 S7 113.9(2) . .
C5 C6 S8 127.9(3) . .
C5 C6 S4 116.6(3) . .
S8 C6 S4 115.5(2) . .
C8 C7 S5 113.8(3) . .
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 115.0(3) . .
C7 C8 H8A 108.5 . .
S6 C8 H8A 108.5 . .
C7 C8 H8B 108.5 . .
S6 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
C10 C9 S7 114.6(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 114.2(3) . .
C9 C10 H10A 108.7 . .
S8 C10 H10A 108.7 . .
C9 C10 H10B 108.7 . .
S8 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C13 S9 C11 95.23(17) . .
C11 S10 C14 95.35(17) . .
C12 S11 C15 95.30(17) . .
C16 S12 C12 95.03(17) . .
C17B S13 C13 104.1(15) . .
C13 S13 C17A 101.6(5) . .
C14 S14 C18A 102.9(2) . .
C14 S14 C18B 95.9(6) . .
C15 S15 C19A 105.6(4) . .
C15 S15 C19B 95.7(11) . .
C16 S16 C20B 107.9(7) . .
C16 S16 C20A 96.2(4) . .
C12 C11 S10 122.9(3) . .
C12 C11 S9 121.9(3) . .
S10 C11 S9 115.20(19) . .
C11 C12 S11 122.2(3) . .
C11 C12 S12 122.6(3) . .
S11 C12 S12 115.22(19) . .
C14 C13 S13 128.4(3) . .
C14 C13 S9 117.5(3) . .
S13 C13 S9 114.1(2) . .
C13 C14 S14 127.9(3) . .
C13 C14 S10 116.7(3) . .
S14 C14 S10 115.3(2) . .
C16 C15 S15 127.5(3) . .
C16 C15 S11 116.6(3) . .
S15 C15 S11 115.8(2) . .
C15 C16 S16 125.5(3) . .
C15 C16 S12 117.5(3) . .
S16 C16 S12 116.8(2) . .
C18A C17A S13 112.3(8) . .
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 114.5(8) . .
C17A C18A H18A 108.6 . .
S14 C18A H18A 108.6 . .
C17A C18A H18B 108.6 . .
S14 C18A H18B 108.6 . .
H18A C18A H18B 107.6 . .
C18B C17B S13 118(3) . .
C18B C17B H17C 107.9 . .
S13 C17B H17C 107.9 . .
C18B C17B H17D 107.9 . .
S13 C17B H17D 107.9 . .
H17C C17B H17D 107.2 . .
C17B C18B S14 115(2) . .
C17B C18B H18C 108.5 . .
S14 C18B H18C 108.5 . .
C17B C18B H18D 108.5 . .
S14 C18B H18D 108.5 . .
H18C C18B H18D 107.5 . .
C20A C19A S15 115.9(9) . .
C20A C19A H19A 108.3 . .
S15 C19A H19A 108.3 . .
C20A C19A H19B 108.3 . .
S15 C19A H19B 108.3 . .
H19A C19A H19B 107.4 . .
C19A C20A S16 112.4(9) . .
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 116(2) . .
C20B C19B H19C 108.2 . .
S15 C19B H19C 108.2 . .
C20B C19B H19D 108.2 . .
S15 C19B H19D 108.2 . .
H19C C19B H19D 107.3 . .
C19B C20B S16 114.5(19) . .
C19B C20B H20C 108.6 . .
S16 C20B H20C 108.6 . .
C19B C20B H20D 108.6 . .
S16 C20B H20D 108.6 . .
H20C C20B H20D 107.6 . .
O4 Fe1 O4 99.82(16) . 2_755
O4 Fe1 O3 80.59(11) . .
O4 Fe1 O3 87.74(11) 2_755 .
O4 Fe1 O3 87.74(11) . 2_755
O4 Fe1 O3 80.59(11) 2_755 2_755
O3 Fe1 O3 161.88(16) . 2_755
O4 Fe1 O1 168.30(12) . .
O4 Fe1 O1 90.46(12) 2_755 .
O3 Fe1 O1 94.34(11) . .
O3 Fe1 O1 99.54(11) 2_755 .
O4 Fe1 O1 90.46(12) . 2_755
O4 Fe1 O1 168.30(12) 2_755 2_755
O3 Fe1 O1 99.54(11) . 2_755
O3 Fe1 O1 94.34(11) 2_755 2_755
O1 Fe1 O1 79.93(16) . 2_755
O2 C21 O1 125.6(4) . .
O2 C21 C21 120.3(3) . 2_755
O1 C21 C21 114.1(2) . 2_755
O5 C22 O3 126.0(4) . .
O5 C22 C23 119.0(4) . .
O3 C22 C23 115.0(3) . .
O6 C23 O4 126.3(4) . .
O6 C23 C22 120.7(4) . .
O4 C23 C22 113.0(4) . .
C21 O1 Fe1 115.9(3) . .
C22 O3 Fe1 114.9(2) . .
C23 O4 Fe1 116.0(3) . .
C25 C24 C25 124.0(6) 2_655 .
C25 C24 Br1 118.0(3) 2_655 .
C25 C24 Br1 118.0(3) . .
C26 C25 C24 117.9(5) . .
C26 C25 H25 121.1 . .
C24 C25 H25 121.1 . .
C25 C26 C27 119.8(6) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C26 C27 C26 120.6(8) . 2_655
C26 C27 H27 119.7 . .
C26 C27 H27 119.7 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 1.740(4) .
S1 C3 1.750(4) .
S2 C1 1.738(4) .
S2 C4 1.744(3) .
S3 C2 1.734(4) .
S3 C5 1.747(4) .
S4 C2 1.739(4) .
S4 C6 1.744(4) .
S5 C3 1.744(4) .
S5 C7 1.805(4) .
S6 C4 1.747(4) .
S6 C8 1.799(4) .
S7 C5 1.748(4) .
S7 C9 1.815(5) .
S8 C6 1.739(4) .
S8 C10 1.767(5) .
C1 C2 1.363(5) .
C3 C4 1.351(5) .
C5 C6 1.345(5) .
C7 C8 1.518(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.495(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
S9 C13 1.742(4) .
S9 C11 1.743(4) .
S10 C11 1.734(4) .
S10 C14 1.754(3) .
S11 C12 1.734(4) .
S11 C15 1.751(3) .
S12 C16 1.740(4) .
S12 C12 1.743(3) .
S13 C17B 1.62(3) .
S13 C13 1.737(3) .
S13 C17A 1.848(12) .
S14 C14 1.752(4) .
S14 C18A 1.770(6) .
S14 C18B 1.88(2) .
S15 C15 1.740(4) .
S15 C19A 1.780(10) .
S15 C19B 1.81(3) .
S16 C16 1.740(3) .
S16 C20B 1.74(2) .
S16 C20A 1.844(9) .
C11 C12 1.361(5) .
C13 C14 1.344(5) .
C15 C16 1.349(5) .
C17A C18A 1.515(16) .
C17A H17A 0.9700 .
C17A H17B 0.9700 .
C18A H18A 0.9700 .
C18A H18B 0.9700 .
C17B C18B 1.45(5) .
C17B H17C 0.9700 .
C17B H17D 0.9700 .
C18B H18C 0.9700 .
C18B H18D 0.9700 .
C19A C20A 1.51(2) .
C19A H19A 0.9700 .
C19A H19B 0.9700 .
C20A H20A 0.9700 .
C20A H20B 0.9700 .
C19B C20B 1.52(5) .
C19B H19C 0.9700 .
C19B H19D 0.9700 .
C20B H20C 0.9700 .
C20B H20D 0.9700 .
Fe1 O4 2.009(3) .
Fe1 O4 2.009(3) 2_755
Fe1 O3 2.011(2) .
Fe1 O3 2.011(2) 2_755
Fe1 O1 2.019(3) .
Fe1 O1 2.019(3) 2_755
C21 O2 1.233(5) .
C21 O1 1.278(5) .
C21 C21 1.549(9) 2_755
C22 O5 1.231(5) .
C22 O3 1.273(5) .
C22 C23 1.557(6) .
C23 O6 1.215(5) .
C23 O4 1.283(5) .
Br1 C24 1.902(6) .
C24 C25 1.385(5) 2_655
C24 C25 1.385(5) .
C25 C26 1.359(6) .
C25 H25 0.9300 .
C26 C27 1.406(6) .
C26 H26 0.9300 .
C27 C26 1.406(6) 2_655
C27 H27 0.9300 .
