#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:33:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179383 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/80/4328040.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_4328040
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                 93.895(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1637(3)
_cell_length_b                   19.7251(6)
_cell_length_c                   35.6405(11)
_cell_measurement_reflns_used    27403
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.6814
_cell_measurement_theta_min      2.2864
_cell_volume                     7128.7(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_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      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
  1 omega   53.00   91.50   0.7000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.7031  179.0000  -60.0000 55

  2 omega   17.00   78.60   0.7000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.7031   77.0000  150.0000 88

  3 omega  -22.00    3.20   0.7000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.7031   77.0000  150.0000 36

  4 omega   -6.00   99.00   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5061   77.0000   90.0000 150

  5 omega   75.00  103.00   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5061  125.0000  -90.0000 40

  6 omega    6.00   31.90   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.9124 -128.0000   52.0000 37

  7 omega  -27.00   48.60   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.9124   30.0000  -19.0000 108

  8 omega  -72.50   50.00   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.9124   77.0000    0.0000 175

  9 omega   34.00   95.60   0.7000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.7031  179.0000 -180.0000 88

 10 omega   34.00   95.60   0.7000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.7031  179.0000   60.0000 88

 11 omega   -9.00  124.00   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5061   77.0000 -120.0000 190

 12 omega  -29.00  119.40   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5061   37.0000   60.0000 212

 13 omega   73.00  118.50   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5061  125.0000  -30.0000 65

 14 omega   -9.00   64.50   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5061   77.0000 -180.0000 105

 15 omega -115.00  -24.00   0.7000   36.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.9124  134.0000   25.0000 130

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0092798000
_diffrn_orient_matrix_UB_12      0.0355936000
_diffrn_orient_matrix_UB_13      0.0012867000
_diffrn_orient_matrix_UB_21      -0.0653709000
_diffrn_orient_matrix_UB_22      0.0051606000
_diffrn_orient_matrix_UB_23      -0.0077168000
_diffrn_orient_matrix_UB_31      -0.0229904000
_diffrn_orient_matrix_UB_32      -0.0003265000
_diffrn_orient_matrix_UB_33      0.0183474000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            57060
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.75
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_description       prism
_exptl_crystal_F_000             4220
_exptl_crystal_size_max          0.4232
_exptl_crystal_size_mid          0.3507
_exptl_crystal_size_min          0.1115
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.243
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         11593
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0330
_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)+(0.0386P)²+11.6640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                9090
_reflns_number_total             11593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202269x_si_002_8.cif
_cod_data_source_block           Compound_4_120K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4328040
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 -0.07958(5) 0.21285(3) 0.008370(14) 0.01615(10) Uani 1 1 d . . .
S2 S 0.16869(5) 0.14344(3) 0.031635(14) 0.01537(10) Uani 1 1 d . . .
S3 S 0.03603(5) 0.24484(3) -0.073027(14) 0.01593(10) Uani 1 1 d . . .
S4 S 0.28018(5) 0.17313(3) -0.048237(14) 0.01533(10) Uani 1 1 d . . .
S5 S -0.20385(5) 0.19179(3) 0.079209(15) 0.01841(10) Uani 1 1 d . . .
S6 S 0.09605(5) 0.11195(3) 0.108753(14) 0.01751(10) Uani 1 1 d . . .
S7 S 0.10953(6) 0.27175(3) -0.149708(15) 0.02219(11) Uani 1 1 d . . .
S8 S 0.40810(5) 0.19357(3) -0.119118(15) 0.01835(10) Uani 1 1 d . . .
C1 C 0.07607(19) 0.18711(11) -0.00334(5) 0.0140(4) Uani 1 1 d . . .
C2 C 0.12475(19) 0.20064(10) -0.03732(5) 0.0141(4) Uani 1 1 d . . .
C3 C -0.06420(19) 0.17904(10) 0.05403(6) 0.0143(4) Uani 1 1 d . . .
C4 C 0.04984(19) 0.14749(10) 0.06490(5) 0.0142(4) Uani 1 1 d . . .
C5 C 0.1574(2) 0.23880(11) -0.10532(5) 0.0150(4) Uani 1 1 d . . .
C6 C 0.27080(19) 0.20749(11) -0.09351(5) 0.0146(4) Uani 1 1 d . . .
C7 C -0.1430(2) 0.16942(12) 0.12672(6) 0.0185(4) Uani 1 1 d . . .
H7A H -0.0888 0.2073 0.1375 0.022 Uiso 1 1 calc R . .
H7B H -0.2192 0.1637 0.1423 0.022 Uiso 1 1 calc R . .
C8 C -0.0612(2) 0.10510(11) 0.12900(6) 0.0171(4) Uani 1 1 d . . .
H8A H -0.1124 0.0683 0.1160 0.021 Uiso 1 1 calc R . .
H8B H -0.0460 0.0920 0.1558 0.021 Uiso 1 1 calc R . .
C9 C 0.2563(2) 0.26028(13) -0.17495(6) 0.0246(5) Uani 1 1 d . . .
H9A H 0.2314 0.2619 -0.2023 0.030 Uiso 1 1 calc R . .
H9B H 0.3171 0.2986 -0.1689 0.030 Uiso 1 1 calc R . .
C10 C 0.3289(2) 0.19451(13) -0.16613(6) 0.0246(5) Uani 1 1 d . . .
H10A H 0.3964 0.1877 -0.1845 0.029 Uiso 1 1 calc R . .
H10B H 0.2657 0.1563 -0.1688 0.029 Uiso 1 1 calc R . .
S9 S 0.52511(5) 0.08773(3) 0.020303(13) 0.01585(10) Uani 1 1 d . . .
S10 S 0.76323(5) 0.01124(3) 0.045142(13) 0.01503(10) Uani 1 1 d . . .
S11 S 0.64197(5) 0.11629(3) -0.059064(13) 0.01575(10) Uani 1 1 d . . .
S12 S 0.88345(5) 0.04134(3) -0.035344(13) 0.01469(10) Uani 1 1 d . . .
S13 S 0.39294(5) 0.07077(3) 0.089971(15) 0.02381(12) Uani 1 1 d . . .
S14 S 0.67952(5) -0.01736(3) 0.121739(15) 0.01895(11) Uani 1 1 d . . .
S15 S 0.73283(6) 0.15899(3) -0.132378(15) 0.02125(11) Uani 1 1 d U . .
S16 S 1.01518(5) 0.07235(3) -0.105485(14) 0.01659(10) Uani 1 1 d U . .
C11 C 0.68005(19) 0.05855(10) 0.01009(5) 0.0135(4) Uani 1 1 d . . .
C12 C 0.73096(19) 0.07142(10) -0.02376(5) 0.0137(4) Uani 1 1 d . . .
C13 C 0.53218(19) 0.05396(11) 0.06565(5) 0.0148(4) Uani 1 1 d . A .
C14 C 0.64216(19) 0.01916(11) 0.07766(5) 0.0141(4) Uani 1 1 d . A .
C15 C 0.7687(2) 0.11698(11) -0.08988(5) 0.0145(4) Uani 1 1 d . B .
C16 C 0.88000(19) 0.08321(11) -0.07866(5) 0.0140(4) Uani 1 1 d . B .
C17A C 0.4558(4) 0.0529(2) 0.13815(10) 0.0198(7) Uani 0.870(7) 1 d P A 1
H17A H 0.5192 0.0888 0.1466 0.024 Uiso 0.870(7) 1 calc PR A 1
H17B H 0.3816 0.0542 0.1548 0.024 Uiso 0.870(7) 1 calc PR A 1
C18A C 0.5229(2) -0.01504(13) 0.14201(7) 0.0180(6) Uani 0.870(7) 1 d P A 1
H18A H 0.4647 -0.0499 0.1297 0.022 Uiso 0.870(7) 1 calc PR A 1
H18B H 0.5357 -0.0267 0.1690 0.022 Uiso 0.870(7) 1 calc PR A 1
C17B C 0.420(2) 0.0330(15) 0.1317(7) 0.020(5) Uani 0.130(7) 1 d P A 2
H17C H 0.3622 0.0541 0.1499 0.024 Uiso 0.130(7) 1 calc PR A 2
H17D H 0.3951 -0.0154 0.1293 0.024 Uiso 0.130(7) 1 calc PR A 2
C18B C 0.5644(17) 0.0387(9) 0.1471(4) 0.019(4) Uani 0.130(7) 1 d P A 2
H18C H 0.5705 0.0265 0.1741 0.022 Uiso 0.130(7) 1 calc PR A 2
H18D H 0.5934 0.0864 0.1450 0.022 Uiso 0.130(7) 1 calc PR A 2
C19A C 0.8514(2) 0.12716(15) -0.16343(6) 0.0190(6) Uani 0.911(7) 1 d P B 1
H19A H 0.8055 0.1193 -0.1885 0.023 Uiso 0.911(7) 1 calc PR B 1
H19B H 0.9185 0.1628 -0.1665 0.023 Uiso 0.911(7) 1 calc PR B 1
C20A C 0.9217(3) 0.06255(15) -0.15110(6) 0.0187(6) Uani 0.911(7) 1 d P B 1
H20A H 0.9827 0.0492 -0.1703 0.022 Uiso 0.911(7) 1 calc PR B 1
H20B H 0.8561 0.0258 -0.1493 0.022 Uiso 0.911(7) 1 calc PR B 1
C19B C 0.830(2) 0.0910(14) -0.1588(6) 0.013(4) Uani 0.089(7) 1 d PU B 2
H19C H 0.7948 0.0457 -0.1529 0.016 Uiso 0.089(7) 1 calc PR B 2
H19D H 0.8126 0.0983 -0.1862 0.016 Uiso 0.089(7) 1 calc PR B 2
C20B C 0.977(3) 0.0902(14) -0.1501(7) 0.017(5) Uani 0.089(7) 1 d PU B 2
H20C H 1.0136 0.1350 -0.1561 0.021 Uiso 0.089(7) 1 calc PR B 2
H20D H 1.0169 0.0559 -0.1661 0.021 Uiso 0.089(7) 1 calc PR B 2
Fe1 Fe 1.0000 0.08345(2) 0.2500 0.01484(8) Uani 1 2 d S . .
C21 C 1.0473(2) 0.22167(12) 0.26842(6) 0.0196(4) Uani 1 1 d . . .
C22 C 0.7694(2) 0.01977(12) 0.27212(6) 0.0186(4) Uani 1 1 d . . .
C23 C 0.7869(2) -0.00497(11) 0.23119(6) 0.0175(4) Uani 1 1 d . . .
O1 O 1.07467(16) 0.16201(8) 0.28102(4) 0.0211(3) Uani 1 1 d . . .
O2 O 1.08625(17) 0.27578(9) 0.28204(5) 0.0263(4) Uani 1 1 d . . .
O3 O 0.85227(15) 0.06584(8) 0.28374(4) 0.0192(3) Uani 1 1 d . . .
O4 O 0.89113(15) 0.01797(8) 0.21727(4) 0.0181(3) Uani 1 1 d . . .
O5 O 0.68299(16) -0.00553(9) 0.29002(5) 0.0253(4) Uani 1 1 d . . .
O6 O 0.70508(16) -0.04299(9) 0.21553(5) 0.0255(4) Uani 1 1 d . . .
I1 I 0.5000 0.358696(13) 0.2500 0.04462(9) Uani 1 2 d S . .
C24 C 0.5000 0.25311(18) 0.2500 0.0254(7) Uani 1 2 d S . .
C25 C 0.5934(3) 0.21860(14) 0.23059(7) 0.0294(5) Uani 1 1 d . . .
H25 H 0.6568 0.2428 0.2175 0.035 Uiso 1 1 calc R . .
C26 C 0.5923(3) 0.14830(15) 0.23070(10) 0.0434(8) Uani 1 1 d . . .
H26 H 0.6551 0.1238 0.2175 0.052 Uiso 1 1 calc R . .
C27 C 0.5000 0.1140(2) 0.2500 0.0546(14) Uani 1 2 d S . .
H27 H 0.5000 0.0659 0.2500 0.065 Uiso 1 2 calc SR . .
K1 K 0.5000 -0.09834(4) 0.2500 0.02193(14) 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -2 1 0.0462 0.0037 -1.9976 1.0019 -0.0699 -0.0180 0.0190
0 2 1 0.0453 -0.0039 1.9996 0.9965 0.0725 0.0026 0.0177
0 1 0 0.0558 -0.0019 0.9993 -0.0014 0.0356 0.0052 -0.0003
0 -1 0 0.0558 0.0019 -0.9993 0.0014 -0.0356 -0.0052 0.0003
-1 -1 -1 0.1166 -0.9969 -1.0100 -0.9865 -0.0462 0.0679 0.0050
1 0 -1 0.1296 0.9990 0.0088 -1.0105 0.0080 -0.0576 -0.0413
0 0 1 0.1504 -0.0001 0.0010 0.9992 0.0013 -0.0077 0.0184
1 1 -4 0.1820 0.9975 1.0051 -4.0094 0.0397 -0.0293 -0.0967
1 5 -9 0.1710 0.9906 4.9972 -9.0108 0.1757 0.0299 -0.1898
1 -2 -9 0.1955 1.0038 -1.9978 -9.0013 -0.0735 -0.0062 -0.1875
-1 4 -5 0.1337 -1.0058 3.9824 -4.9901 0.1267 0.1246 -0.0701
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 94.95(9) . .
C1 S2 C4 95.62(9) . .
C2 S3 C5 95.36(9) . .
C2 S4 C6 95.29(9) . .
C3 S5 C7 101.94(10) . .
C4 S6 C8 101.32(10) . .
C5 S7 C9 102.44(10) . .
C6 S8 C10 99.32(10) . .
C2 C1 S2 121.44(15) . .
C2 C1 S1 123.10(16) . .
S2 C1 S1 115.46(11) . .
C1 C2 S4 121.79(15) . .
C1 C2 S3 123.02(15) . .
S4 C2 S3 115.19(11) . .
C4 C3 S5 129.10(16) . .
C4 C3 S1 117.52(15) . .
S5 C3 S1 113.38(11) . .
C3 C4 S6 127.97(15) . .
C3 C4 S2 116.46(15) . .
S6 C4 S2 115.55(11) . .
C6 C5 S3 116.88(15) . .
C6 C5 S7 129.15(16) . .
S3 C5 S7 113.90(11) . .
C5 C6 S8 127.38(16) . .
C5 C6 S4 117.22(15) . .
S8 C6 S4 115.33(11) . .
C8 C7 S5 113.82(15) . .
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 114.44(15) . .
C7 C8 H8A 108.7 . .
S6 C8 H8A 108.7 . .
C7 C8 H8B 108.7 . .
S6 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
C10 C9 S7 114.23(16) . .
C10 C9 H9A 108.7 . .
S7 C9 H9A 108.7 . .
C10 C9 H9B 108.7 . .
S7 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
C9 C10 S8 112.39(16) . .
C9 C10 H10A 109.1 . .
S8 C10 H10A 109.1 . .
C9 C10 H10B 109.1 . .
S8 C10 H10B 109.1 . .
H10A C10 H10B 107.9 . .
C11 S9 C13 94.96(9) . .
C11 S10 C14 95.66(9) . .
C12 S11 C15 95.12(9) . .
C12 S12 C16 94.82(9) . .
C17B S13 C13 105.7(8) . .
C13 S13 C17A 100.81(13) . .
C14 S14 C18A 101.96(10) . .
C14 S14 C18B 94.9(5) . .
C15 S15 C19A 105.00(11) . .
C15 S15 C19B 90.6(7) . .
C20B S16 C16 111.1(9) . .
C16 S16 C20A 96.83(11) . .
C12 C11 S10 122.71(15) . .
C12 C11 S9 121.69(15) . .
S10 C11 S9 115.59(11) . .
C11 C12 S12 122.93(15) . .
C11 C12 S11 121.51(15) . .
S12 C12 S11 115.49(11) . .
C14 C13 S13 128.30(16) . .
C14 C13 S9 117.83(15) . .
S13 C13 S9 113.87(11) . .
C13 C14 S14 128.09(15) . .
C13 C14 S10 115.90(15) . .
S14 C14 S10 116.00(11) . .
C16 C15 S15 127.85(15) . .
C16 C15 S11 116.64(15) . .
S15 C15 S11 115.47(11) . .
C15 C16 S16 125.12(15) . .
C15 C16 S12 117.43(15) . .
S16 C16 S12 117.24(11) . .
C18A C17A S13 112.6(2) . .
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 113.3(2) . .
C17A C18A H18A 108.9 . .
S14 C18A H18A 108.9 . .
C17A C18A H18B 108.9 . .
S14 C18A H18B 108.9 . .
H18A C18A H18B 107.7 . .
C18B C17B S13 112.2(17) . .
C18B C17B H17C 109.2 . .
S13 C17B H17C 109.2 . .
C18B C17B H17D 109.2 . .
S13 C17B H17D 109.2 . .
H17C C17B H17D 107.9 . .
C17B C18B S14 113.4(14) . .
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 115.93(18) . .
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 112.01(19) . .
C19A C20A H20A 109.2 . .
S16 C20A H20A 109.2 . .
C19A C20A H20B 109.2 . .
S16 C20A H20B 109.2 . .
H20A C20A H20B 107.9 . .
C20B C19B S15 115.9(18) . .
C20B C19B H19C 108.3 . .
S15 C19B H19C 108.3 . .
C20B C19B H19D 108.3 . .
S15 C19B H19D 108.3 . .
H19C C19B H19D 107.4 . .
C19B C20B S16 112(2) . .
C19B C20B H20C 109.3 . .
S16 C20B H20C 109.3 . .
C19B C20B H20D 109.3 . .
S16 C20B H20D 109.3 . .
H20C C20B H20D 108.0 . .
O3 Fe1 O3 160.15(9) . 2_755
O3 Fe1 O4 80.40(6) . .
O3 Fe1 O4 86.92(6) 2_755 .
O3 Fe1 O4 86.92(6) . 2_755
O3 Fe1 O4 80.40(6) 2_755 2_755
O4 Fe1 O4 100.47(9) . 2_755
O3 Fe1 O1 94.19(6) . .
O3 Fe1 O1 101.02(6) 2_755 .
O4 Fe1 O1 167.67(7) . .
O4 Fe1 O1 90.22(6) 2_755 .
O3 Fe1 O1 101.02(6) . 2_755
O3 Fe1 O1 94.19(6) 2_755 2_755
O4 Fe1 O1 90.22(6) . 2_755
O4 Fe1 O1 167.67(7) 2_755 2_755
O1 Fe1 O1 79.89(9) . 2_755
O2 C21 O1 127.1(2) . .
O2 C21 C21 119.50(13) . 2_755
O1 C21 C21 113.42(12) . 2_755
O5 C22 O3 126.5(2) . .
O5 C22 C23 119.4(2) . .
O3 C22 C23 114.08(18) . .
O6 C23 O4 126.3(2) . .
O6 C23 C22 120.03(19) . .
O4 C23 C22 113.63(18) . .
C21 O1 Fe1 116.57(14) . .
C21 O2 K1 121.18(15) . 3
C22 O3 Fe1 115.27(13) . .
C23 O4 Fe1 115.91(13) . .
C22 O5 K1 117.20(14) . .
C23 O6 K1 123.86(14) . .
C25 C24 C25 121.3(3) 2_655 .
C25 C24 I1 119.33(17) 2_655 .
C25 C24 I1 119.33(17) . .
C26 C25 C24 118.9(3) . .
C26 C25 H25 120.6 . .
C24 C25 H25 120.6 . .
C27 C26 C25 119.9(3) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C26 C27 C26 121.2(4) . 2_655
C26 C27 H27 119.4 . .
C26 C27 H27 119.4 2_655 .
O6 K1 O6 132.65(8) . 2_655
O6 K1 O2 113.18(5) . 4_645
O6 K1 O2 107.87(5) 2_655 4_645
O6 K1 O2 107.87(5) . 3_445
O6 K1 O2 113.18(5) 2_655 3_445
O2 K1 O2 58.54(7) 4_645 3_445
O6 K1 O5 59.02(5) . .
O6 K1 O5 90.57(5) 2_655 .
O2 K1 O5 156.03(5) 4_645 .
O2 K1 O5 100.53(5) 3_445 .
O6 K1 O5 90.57(5) . 2_655
O6 K1 O5 59.02(5) 2_655 2_655
O2 K1 O5 100.53(5) 4_645 2_655
O2 K1 O5 156.03(5) 3_445 2_655
O5 K1 O5 102.12(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 1.739(2) .
S1 C3 1.756(2) .
S2 C1 1.738(2) .
S2 C4 1.751(2) .
S3 C2 1.743(2) .
S3 C5 1.747(2) .
S4 C2 1.739(2) .
S4 C6 1.747(2) .
S5 C3 1.748(2) .
S5 C7 1.817(2) .
S6 C4 1.748(2) .
S6 C8 1.803(2) .
S7 C5 1.749(2) .
S7 C9 1.808(2) .
S8 C6 1.740(2) .
S8 C10 1.809(2) .
C1 C2 1.366(3) .
C3 C4 1.349(3) .
C5 C6 1.350(3) .
C7 C8 1.516(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.515(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
S9 C11 1.738(2) .
S9 C13 1.745(2) .
S10 C11 1.733(2) .
S10 C14 1.754(2) .
S11 C12 1.741(2) .
S11 C15 1.749(2) .
S12 C12 1.735(2) .
S12 C16 1.749(2) .
S13 C17B 1.67(3) .
S13 C13 1.741(2) .
S13 C17A 1.825(4) .
S14 C14 1.746(2) .
S14 C18A 1.793(2) .
S14 C18B 1.884(16) .
S15 C15 1.743(2) .
S15 C19A 1.803(2) .
S15 C19B 1.95(2) .
S16 C20B 1.65(2) .
S16 C16 1.740(2) .
S16 C20A 1.837(3) .
C11 C12 1.368(3) .
C13 C14 1.356(3) .
C15 C16 1.350(3) .
C17A C18A 1.507(4) .
C17A H17A 0.9900 .
C17A H17B 0.9900 .
C18A H18A 0.9900 .
C18A H18B 0.9900 .
C17B C18B 1.54(3) .
C17B H17C 0.9900 .
C17B H17D 0.9900 .
C18B H18C 0.9900 .
C18B H18D 0.9900 .
C19A C20A 1.512(4) .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
C20A H20A 0.9900 .
C20A H20B 0.9900 .
C19B C20B 1.50(4) .
C19B H19C 0.9900 .
C19B H19D 0.9900 .
C20B H20C 0.9900 .
C20B H20D 0.9900 .
Fe1 O3 2.0166(15) .
Fe1 O3 2.0166(15) 2_755
Fe1 O4 2.0195(15) .
Fe1 O4 2.0195(15) 2_755
Fe1 O1 2.0211(16) .
Fe1 O1 2.0211(16) 2_755
C21 O2 1.227(3) .
C21 O1 1.283(3) .
C21 C21 1.574(4) 2_755
C22 O5 1.226(3) .
C22 O3 1.288(3) .
C22 C23 1.560(3) .
C23 O6 1.225(3) .
C23 O4 1.283(3) .
O2 K1 2.8463(19) 3
O5 K1 2.9128(18) .
O6 K1 2.7191(17) .
I1 C24 2.083(3) .
C24 C25 1.390(3) 2_655
C24 C25 1.390(3) .
C25 C26 1.387(4) .
C25 H25 0.9500 .
C26 C27 1.378(4) .
C26 H26 0.9500 .
C27 C26 1.378(4) 2_655
C27 H27 0.9500 .
K1 O6 2.7191(17) 2_655
K1 O2 2.8463(19) 4_645
K1 O2 2.8463(19) 3_445
K1 O5 2.9128(18) 2_655
