#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:33:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179383 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/80/4328036.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_4328036
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 I), K'
_chemical_formula_sum            'C52 H37 Fe I K O12 S32'
_chemical_formula_weight         2101.59
_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                 93.3664(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2260(2)
_cell_length_b                   19.9234(2)
_cell_length_c                   35.9064(4)
_cell_measurement_reflns_used    41007
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      0.998
_cell_volume                     7302.83(18)
_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 0.995
_diffrn_measured_fraction_theta_max 0.989
_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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            40315
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.30
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.615
_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    1.911
_exptl_crystal_description       prism
_exptl_crystal_F_000             4220
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8150
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0486
_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)+(0.0855P)²+1.9749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                5123
_reflns_number_total             8150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202269x_si_002_4.cif
_cod_data_source_block           Compound_4_292K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4328036
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 -0.07821(11) 0.21348(6) 0.00917(3) 0.0447(3) Uani 1 1 d . . .
S2 S 0.16717(11) 0.14416(6) 0.03164(3) 0.0412(3) Uani 1 1 d . . .
S3 S 0.03486(11) 0.24335(6) -0.07197(3) 0.0436(3) Uani 1 1 d . . .
S4 S 0.27756(11) 0.17295(6) -0.04854(3) 0.0425(3) Uani 1 1 d . . .
S5 S -0.20140(11) 0.19419(7) 0.07999(3) 0.0510(3) Uani 1 1 d . . .
S6 S 0.09453(11) 0.11368(6) 0.10823(3) 0.0471(3) Uani 1 1 d . . .
S7 S 0.10556(14) 0.26886(7) -0.14861(3) 0.0598(4) Uani 1 1 d . . .
S8 S 0.40208(12) 0.19069(6) -0.11964(4) 0.0528(3) Uani 1 1 d . . .
C1 C 0.0759(4) 0.1878(2) -0.00315(11) 0.0372(10) Uani 1 1 d . . .
C2 C 0.1234(4) 0.2000(2) -0.03702(11) 0.0366(10) Uani 1 1 d . . .
C3 C -0.0638(4) 0.1809(2) 0.05446(12) 0.0403(10) Uani 1 1 d . . .
C4 C 0.0490(4) 0.1499(2) 0.06502(11) 0.0350(9) Uani 1 1 d . . .
C5 C 0.1553(4) 0.2365(2) -0.10470(11) 0.0403(10) Uani 1 1 d . . .
C6 C 0.2667(4) 0.2056(2) -0.09360(11) 0.0387(10) Uani 1 1 d . . .
C7 C -0.1399(5) 0.1731(2) 0.12694(13) 0.0497(12) Uani 1 1 d . . .
H7A H -0.0863 0.2100 0.1368 0.060 Uiso 1 1 calc R . .
H7B H -0.2136 0.1685 0.1426 0.060 Uiso 1 1 calc R . .
C8 C -0.0602(4) 0.1097(2) 0.12951(13) 0.0461(11) Uani 1 1 d . . .
H8A H -0.1116 0.0737 0.1178 0.055 Uiso 1 1 calc R . .
H8B H -0.0440 0.0983 0.1556 0.055 Uiso 1 1 calc R . .
C9 C 0.2521(6) 0.2578(3) -0.17373(14) 0.0684(16) Uani 1 1 d . . .
H9A H 0.2284 0.2597 -0.2003 0.082 Uiso 1 1 calc R . .
H9B H 0.3109 0.2950 -0.1678 0.082 Uiso 1 1 calc R . .
C10 C 0.3231(6) 0.1942(3) -0.16559(14) 0.0661(15) Uani 1 1 d . . .
H10A H 0.3887 0.1883 -0.1838 0.079 Uiso 1 1 calc R . .
H10B H 0.2617 0.1572 -0.1685 0.079 Uiso 1 1 calc R . .
S9 S 0.52526(11) 0.08852(6) 0.02034(3) 0.0439(3) Uani 1 1 d . . .
S10 S 0.76200(11) 0.01318(6) 0.04462(3) 0.0419(3) Uani 1 1 d . . .
S11 S 0.64272(11) 0.11552(6) -0.05907(3) 0.0433(3) Uani 1 1 d . . .
S12 S 0.88171(11) 0.04124(6) -0.03552(3) 0.0405(3) Uani 1 1 d . . .
S13 S 0.39477(13) 0.07348(8) 0.08990(4) 0.0619(4) Uani 1 1 d . . .
S14 S 0.67811(11) -0.01369(7) 0.12093(3) 0.0502(3) Uani 1 1 d . . .
S15 S 0.73527(14) 0.15494(7) -0.13241(3) 0.0561(4) Uani 1 1 d . . .
S16 S 1.01454(11) 0.06986(6) -0.10516(3) 0.0455(3) Uani 1 1 d . . .
C11 C 0.6795(4) 0.0594(2) 0.00959(11) 0.0364(9) Uani 1 1 d . . .
C12 C 0.7293(4) 0.0716(2) -0.02392(11) 0.0378(10) Uani 1 1 d . . .
C13 C 0.5327(4) 0.0561(2) 0.06532(11) 0.0380(10) Uani 1 1 d . A .
C14 C 0.6416(4) 0.0218(2) 0.07709(11) 0.0376(10) Uani 1 1 d . A .
C15 C 0.7685(4) 0.1149(2) -0.08979(11) 0.0385(10) Uani 1 1 d . B .
C16 C 0.8787(4) 0.0816(2) -0.07881(11) 0.0366(10) Uani 1 1 d . B .
C17A C 0.4595(14) 0.0571(10) 0.1372(6) 0.055(4) Uani 0.663(14) 1 d P A 1
H17A H 0.5231 0.0915 0.1445 0.066 Uiso 0.663(14) 1 calc PR A 1
H17B H 0.3887 0.0600 0.1540 0.066 Uiso 0.663(14) 1 calc PR A 1
C18A C 0.5243(7) -0.0113(4) 0.14171(18) 0.038(2) Uani 0.663(14) 1 d P A 1
H18A H 0.4669 -0.0451 0.1302 0.046 Uiso 0.663(14) 1 calc PR A 1
H18B H 0.5371 -0.0218 0.1681 0.046 Uiso 0.663(14) 1 calc PR A 1
C17B C 0.422(2) 0.040(2) 0.1347(12) 0.055(9) Uani 0.337(14) 1 d PD A 2
H17C H 0.3743 0.0664 0.1522 0.066 Uiso 0.337(14) 1 calc PR A 2
H17D H 0.3900 -0.0055 0.1351 0.066 Uiso 0.337(14) 1 calc PR A 2
C18B C 0.5632(18) 0.0410(12) 0.1465(4) 0.067(7) Uani 0.337(14) 1 d PD A 2
H18C H 0.5714 0.0286 0.1726 0.081 Uiso 0.337(14) 1 calc PR A 2
H18D H 0.5937 0.0869 0.1448 0.081 Uiso 0.337(14) 1 calc PR A 2
C19A C 0.8521(15) 0.1235(7) -0.1629(3) 0.052(3) Uani 0.75(3) 1 d P B 1
H19A H 0.8078 0.1155 -0.1871 0.062 Uiso 0.75(3) 1 calc PR B 1
H19B H 0.9174 0.1580 -0.1661 0.062 Uiso 0.75(3) 1 calc PR B 1
C20A C 0.9207(12) 0.0607(6) -0.15064(19) 0.045(3) Uani 0.75(3) 1 d P B 1
H20A H 0.9802 0.0475 -0.1694 0.054 Uiso 0.75(3) 1 calc PR B 1
H20B H 0.8567 0.0251 -0.1487 0.054 Uiso 0.75(3) 1 calc PR B 1
C19B C 0.828(3) 0.094(2) -0.1592(10) 0.044(9) Uani 0.25(3) 1 d P B 2
H19C H 0.7908 0.0501 -0.1554 0.053 Uiso 0.25(3) 1 calc PR B 2
H19D H 0.8133 0.1051 -0.1854 0.053 Uiso 0.25(3) 1 calc PR B 2
C20B C 0.974(3) 0.0904(19) -0.1501(6) 0.050(8) Uani 0.25(3) 1 d P B 2
H20C H 1.0129 0.1336 -0.1554 0.060 Uiso 0.25(3) 1 calc PR B 2
H20D H 1.0113 0.0574 -0.1662 0.060 Uiso 0.25(3) 1 calc PR B 2
Fe1 Fe 1.0000 0.08757(4) 0.2500 0.0383(2) Uani 1 2 d S . 2
C21 C 1.0458(5) 0.2248(2) 0.26814(13) 0.0488(12) Uani 1 1 d . . 2
C22 C 0.7687(5) 0.0253(2) 0.27169(13) 0.0466(11) Uani 1 1 d . C 2
C23 C 0.7879(5) 0.0005(2) 0.23126(13) 0.0433(11) Uani 1 1 d . C 2
O1 O 1.0720(3) 0.16590(16) 0.28068(8) 0.0502(8) Uani 1 1 d . D 2
O2 O 1.0827(4) 0.27800(17) 0.28194(10) 0.0658(10) Uani 1 1 d . . 2
O3 O 0.8514(3) 0.06990(16) 0.28332(8) 0.0471(8) Uani 1 1 d . C 2
O4 O 0.8924(3) 0.02347(15) 0.21753(8) 0.0443(7) Uani 1 1 d . C 2
O5 O 0.6812(3) 0.00081(19) 0.28915(10) 0.0617(9) Uani 1 1 d . C 2
O6 O 0.7072(3) -0.03695(17) 0.21556(10) 0.0602(9) Uani 1 1 d . C 2
I1 I 0.5000 0.36270(3) 0.2500 0.0974(3) Uani 1 2 d S E 2
C24 C 0.5000 0.2584(3) 0.2500 0.0524(17) Uani 1 2 d S . 2
C25 C 0.5941(5) 0.2253(3) 0.23073(14) 0.0577(13) Uani 1 1 d . F 2
H25 H 0.6555 0.2491 0.2179 0.069 Uiso 1 1 calc R F 2
C26 C 0.5943(6) 0.1568(3) 0.2310(2) 0.091(2) Uani 1 1 d . F 2
H26 H 0.6571 0.1333 0.2186 0.110 Uiso 1 1 calc R F 2
C27 C 0.5000 0.1222(4) 0.2500 0.095(3) Uani 1 2 d S . 2
H27 H 0.5000 0.0755 0.2500 0.114 Uiso 1 2 calc SR . 2
K1 K 0.5000 -0.09379(7) 0.2500 0.0545(4) Uani 1 2 d S . 2
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'
K K 0.2009 0.2494 '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'
I I -0.4742 1.8119 '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'
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 95.7(2) . .
C1 S2 C4 95.48(19) . .
C2 S3 C5 95.1(2) . .
C2 S4 C6 95.5(2) . .
C3 S5 C7 101.9(2) . .
C4 S6 C8 101.5(2) . .
C5 S7 C9 101.5(2) . .
C6 S8 C10 99.1(2) . .
C2 C1 S1 123.5(3) . .
C2 C1 S2 121.7(3) . .
S1 C1 S2 114.8(2) . .
C1 C2 S3 122.6(3) . .
C1 C2 S4 122.3(3) . .
S3 C2 S4 115.1(2) . .
C4 C3 S5 128.8(3) . .
C4 C3 S1 117.2(3) . .
S5 C3 S1 114.0(2) . .
C3 C4 S6 128.3(3) . .
C3 C4 S2 116.8(3) . .
S6 C4 S2 114.9(2) . .
C6 C5 S7 129.5(3) . .
C6 C5 S3 117.1(3) . .
S7 C5 S3 113.3(3) . .
C5 C6 S8 127.6(3) . .
C5 C6 S4 117.2(3) . .
S8 C6 S4 115.2(2) . .
C8 C7 S5 114.1(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 115.1(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 114.7(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 113.8(4) . .
C9 C10 H10A 108.8 . .
S8 C10 H10A 108.8 . .
C9 C10 H10B 108.8 . .
S8 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
C13 S9 C11 95.23(19) . .
C11 S10 C14 95.7(2) . .
C12 S11 C15 95.3(2) . .
C12 S12 C16 94.8(2) . .
C13 S13 C17B 107.5(12) . .
C13 S13 C17A 100.2(6) . .
C14 S14 C18A 102.7(2) . .
C14 S14 C18B 95.7(6) . .
C15 S15 C19B 94.5(13) . .
C15 S15 C19A 106.0(4) . .
C16 S16 C20B 109.1(10) . .
C16 S16 C20A 96.0(3) . .
C12 C11 S10 123.1(3) . .
C12 C11 S9 121.8(3) . .
S10 C11 S9 115.0(2) . .
C11 C12 S11 122.3(3) . .
C11 C12 S12 122.4(3) . .
S11 C12 S12 115.2(2) . .
C14 C13 S9 117.9(3) . .
C14 C13 S13 128.2(3) . .
S9 C13 S13 113.9(2) . .
C13 C14 S14 127.9(3) . .
C13 C14 S10 116.0(3) . .
S14 C14 S10 116.0(2) . .
C16 C15 S15 126.9(3) . .
C16 C15 S11 117.0(3) . .
S15 C15 S11 116.1(2) . .
C15 C16 S16 125.9(3) . .
C15 C16 S12 117.3(3) . .
S16 C16 S12 116.6(2) . .
C18A C17A S13 113.1(14) . .
C18A C17A H17A 109.0 . .
S13 C17A H17A 109.0 . .
C18A C17A H17B 109.0 . .
S13 C17A H17B 109.0 . .
H17A C17A H17B 107.8 . .
C17A C18A S14 111.7(9) . .
C17A C18A H18A 109.3 . .
S14 C18A H18A 109.3 . .
C17A C18A H18B 109.3 . .
S14 C18A H18B 109.3 . .
H18A C18A H18B 107.9 . .
C18B C17B S13 111(2) . .
C18B C17B H17C 109.4 . .
S13 C17B H17C 109.4 . .
C18B C17B H17D 109.4 . .
S13 C17B H17D 109.4 . .
H17C C17B H17D 108.0 . .
C17B C18B S14 119(2) . .
C17B C18B H18C 107.6 . .
S14 C18B H18C 107.6 . .
C17B C18B H18D 107.6 . .
S14 C18B H18D 107.6 . .
H18C C18B H18D 107.1 . .
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 112.8(10) . .
C19A C20A H20A 109.0 . .
S16 C20A H20A 109.0 . .
C19A C20A H20B 109.0 . .
S16 C20A H20B 109.0 . .
H20A C20A H20B 107.8 . .
C20B C19B S15 117(2) . .
C20B C19B H19C 108.1 . .
S15 C19B H19C 108.1 . .
C20B C19B H19D 108.1 . .
S15 C19B H19D 108.1 . .
H19C C19B H19D 107.3 . .
C19B C20B S16 114(3) . .
C19B C20B H20C 108.8 . .
S16 C20B H20C 108.8 . .
C19B C20B H20D 108.8 . .
S16 C20B H20D 108.8 . .
H20C C20B H20D 107.7 . .
O4 Fe1 O4 101.23(17) . 2_755
O4 Fe1 O3 80.08(12) . .
O4 Fe1 O3 87.19(12) 2_755 .
O4 Fe1 O3 87.19(12) . 2_755
O4 Fe1 O3 80.08(12) 2_755 2_755
O3 Fe1 O3 159.92(18) . 2_755
O4 Fe1 O1 166.84(13) . .
O4 Fe1 O1 90.28(12) 2_755 .
O3 Fe1 O1 94.27(13) . .
O3 Fe1 O1 101.21(13) 2_755 .
O4 Fe1 O1 90.28(12) . 2_755
O4 Fe1 O1 166.84(13) 2_755 2_755
O3 Fe1 O1 101.21(13) . 2_755
O3 Fe1 O1 94.27(13) 2_755 2_755
O1 Fe1 O1 79.10(18) . 2_755
O2 C21 O1 126.9(5) . .
O2 C21 C21 119.7(3) . 2_755
O1 C21 C21 113.4(3) . 2_755
O5 C22 O3 126.8(4) . .
O5 C22 C23 119.2(5) . .
O3 C22 C23 114.0(4) . .
O6 C23 O4 126.3(4) . .
O6 C23 C22 120.2(4) . .
O4 C23 C22 113.5(4) . .
C21 O1 Fe1 117.0(3) . .
C21 O2 K1 121.8(3) . 3
C22 O3 Fe1 115.7(3) . .
C23 O4 Fe1 116.2(3) . .
C22 O5 K1 118.0(3) . .
C23 O6 K1 123.9(3) . .
C25 C24 C25 123.1(7) 2_655 .
C25 C24 I1 118.4(3) 2_655 .
C25 C24 I1 118.4(3) . .
C26 C25 C24 118.2(6) . .
C26 C25 H25 120.9 . .
C24 C25 H25 120.9 . .
C25 C26 C27 119.8(7) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C26 C27 C26 120.7(9) . 2_655
C26 C27 H27 119.6 . .
C26 C27 H27 119.6 2_655 .
O6 K1 O6 131.53(16) . 2_655
O6 K1 O2 113.42(11) . 4_645
O6 K1 O2 108.93(10) 2_655 4_645
O6 K1 O2 108.93(10) . 3_445
O6 K1 O2 113.42(11) 2_655 3_445
O2 K1 O2 56.92(14) 4_645 3_445
O6 K1 O5 58.16(10) . .
O6 K1 O5 90.10(10) 2_655 .
O2 K1 O5 155.83(11) 4_645 .
O2 K1 O5 102.35(10) 3_445 .
O6 K1 O5 90.10(10) . 2_655
O6 K1 O5 58.16(10) 2_655 2_655
O2 K1 O5 102.35(10) 4_645 2_655
O2 K1 O5 155.83(11) 3_445 2_655
O5 K1 O5 100.34(15) . 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 1.738(4) .
S1 C3 1.749(4) .
S2 C1 1.747(4) .
S2 C4 1.755(4) .
S3 C2 1.733(4) .
S3 C5 1.757(4) .
S4 C2 1.739(4) .
S4 C6 1.742(4) .
S5 C3 1.744(4) .
S5 C7 1.814(5) .
S6 C4 1.749(4) .
S6 C8 1.798(4) .
S7 C5 1.751(4) .
S7 C9 1.807(6) .
S8 C6 1.741(4) .
S8 C10 1.795(5) .
C1 C2 1.358(6) .
C3 C4 1.344(6) .
C5 C6 1.334(6) .
C7 C8 1.504(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.480(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
S9 C13 1.737(4) .
S9 C11 1.745(4) .
S10 C11 1.736(4) .
S10 C14 1.753(4) .
S11 C12 1.735(4) .
S11 C15 1.743(4) .
S12 C12 1.745(4) .
S12 C16 1.748(4) .
S13 C13 1.742(4) .
S13 C17B 1.75(4) .
S13 C17A 1.82(2) .
S14 C14 1.745(4) .
S14 C18A 1.781(6) .
S14 C18B 1.88(2) .
S15 C15 1.741(4) .
S15 C19B 1.84(4) .
S15 C19A 1.781(12) .
S16 C16 1.742(4) .
S16 C20B 1.69(2) .
S16 C20A 1.854(10) .
C11 C12 1.356(6) .
C13 C14 1.354(6) .
C15 C16 1.346(6) .
C17A C18A 1.52(2) .
C17A H17A 0.9700 .
C17A H17B 0.9700 .
C18A H18A 0.9700 .
C18A H18B 0.9700 .
C17B C18B 1.477(10) .
C17B H17C 0.9700 .
C17B H17D 0.9700 .
C18B H18C 0.9700 .
C18B H18D 0.9700 .
C19A C20A 1.488(17) .
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 2.013(3) .
Fe1 O4 2.013(3) 2_755
Fe1 O3 2.019(3) .
Fe1 O3 2.019(3) 2_755
Fe1 O1 2.024(3) .
Fe1 O1 2.024(3) 2_755
C21 O2 1.220(5) .
C21 O1 1.280(5) .
C21 C21 1.560(10) 2_755
C22 O5 1.224(5) .
C22 O3 1.280(6) .
C22 C23 1.557(6) .
C23 O6 1.226(5) .
C23 O4 1.286(5) .
O2 K1 2.905(4) 3
O5 K1 2.942(4) .
O6 K1 2.758(3) .
I1 C24 2.078(7) .
C24 C25 1.385(6) 2_655
C24 C25 1.385(6) .
C25 C26 1.364(8) .
C25 H25 0.9300 .
C26 C27 1.395(8) .
C26 H26 0.9300 .
C27 C26 1.395(8) 2_655
C27 H27 0.9300 .
K1 O6 2.758(3) 2_655
K1 O2 2.905(4) 4_645
K1 O2 2.905(4) 3_445
K1 O5 2.942(4) 2_655
