#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:13:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205127.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_7205127
loop_
_publ_author_name
'Prokhorova, T. G.'
'Buravov, L. I.'
'Yagubskii, E. B.'
'Zorina, L. V.'
'Khasanov, S. S.'
'Simonov, S. V.'
'Shibaeva, R. P.'
'Korobenko, A. V.'
'Zverev, V. N.'
_publ_section_title
;
 Effect of electrocrystallization medium on quality, structural
 features, and conducting properties of single crystals of the
 (BEDT-TTF)4AI[FeIII(C2O4)3]·G family
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              537
_journal_paper_doi               10.1039/c0ce00095g
_journal_volume                  13
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '4(C10 H8 S8), C6 Fe O12, C7 H5 N, H3 O'
_chemical_formula_sum            'C53 H40 Fe N O13 S32'
_chemical_formula_weight         1980.63
_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
;
CrysAlis RED (Oxford Diffraction Ltd.),
SHELXL-97 and WinGX routine-INITIALISE
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.726(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2650(6)
_cell_length_b                   20.1499(10)
_cell_length_c                   35.2161(19)
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    27833
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.7191
_cell_measurement_theta_min      3.7754
_cell_volume                     7275.8(7)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997), DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            42736
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Scale3AbsPack program of CrysAlisPro software'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             4028
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         9083
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0587P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                6008
_reflns_number_total             9083
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0CE00095G.TXT
_cod_data_source_block           beta''-(BEDT-TTF)4H3O[Fe(C2O4)3]BN-(I)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7205127
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
S11 S 0.42229(6) 0.21423(3) 0.508259(18) 0.04085(16) Uani 1 1 d . . .
S12 S 0.66380(6) 0.14372(3) 0.531099(18) 0.03873(16) Uani 1 1 d . . .
S13 S 0.54212(6) 0.24565(3) 0.426303(19) 0.04069(16) Uani 1 1 d . . .
S14 S 0.78050(6) 0.17389(3) 0.450278(18) 0.03965(16) Uani 1 1 d . . .
S15 S 0.29380(6) 0.19316(4) 0.57975(2) 0.04703(18) Uani 1 1 d . . .
S16 S 0.58500(6) 0.11108(4) 0.608422(19) 0.04446(17) Uani 1 1 d . . .
S17 S 0.62134(8) 0.27435(4) 0.34922(2) 0.0554(2) Uani 1 1 d . . .
S18 S 0.91024(7) 0.19311(4) 0.37828(2) 0.04956(19) Uani 1 1 d . . .
C11 C 0.5760(2) 0.18807(12) 0.49612(7) 0.0342(5) Uani 1 1 d . . .
C12 C 0.6268(2) 0.20107(11) 0.46188(7) 0.0329(5) Uani 1 1 d . . .
C13 C 0.4327(2) 0.18024(12) 0.55416(7) 0.0342(5) Uani 1 1 d . . .
C14 C 0.5438(2) 0.14794(12) 0.56471(6) 0.0323(5) Uani 1 1 d . . .
C15 C 0.6643(2) 0.23996(12) 0.39358(7) 0.0363(6) Uani 1 1 d . . .
C16 C 0.7737(2) 0.20783(12) 0.40476(7) 0.0353(5) Uani 1 1 d . . .
C17 C 0.3504(3) 0.16962(14) 0.62732(8) 0.0463(7) Uani 1 1 d . . .
H17A H 0.4038 0.2052 0.6382 0.056 Uiso 1 1 calc R . .
H17B H 0.2755 0.1646 0.6429 0.056 Uiso 1 1 calc R . .
C18 C 0.4289(2) 0.10585(13) 0.62912(8) 0.0423(6) Uani 1 1 d . . .
H18A H 0.3784 0.0712 0.6162 0.051 Uiso 1 1 calc R . .
H18B H 0.4421 0.0928 0.6555 0.051 Uiso 1 1 calc R . .
C19 C 0.7664(3) 0.26131(19) 0.32346(9) 0.0663(9) Uani 1 1 d . . .
H19A H 0.7434 0.2636 0.2965 0.080 Uiso 1 1 calc R . .
H19B H 0.8269 0.2972 0.3294 0.080 Uiso 1 1 calc R . .
C20 C 0.8350(3) 0.19587(17) 0.33175(9) 0.0631(9) Uani 1 1 d . . .
H20A H 0.9008 0.1890 0.3133 0.076 Uiso 1 1 calc R . .
H20B H 0.7722 0.1600 0.3290 0.076 Uiso 1 1 calc R . .
S21 S 0.02567(6) 0.08860(3) 0.518850(18) 0.04066(16) Uani 1 1 d . . .
S22 S 0.25810(6) 0.01234(3) 0.543503(18) 0.03887(16) Uani 1 1 d . . .
S23 S 0.15015(6) 0.11825(4) 0.438927(17) 0.04043(16) Uani 1 1 d . . .
S24 S 0.38535(6) 0.04362(3) 0.462822(18) 0.03840(16) Uani 1 1 d . . .
S25 S -0.11025(7) 0.07079(5) 0.58926(2) 0.0588(2) Uani 1 1 d . . .
S26 S 0.16885(6) -0.01702(4) 0.62027(2) 0.04785(19) Uani 1 1 d . . .
S27 S 0.24571(7) 0.15756(4) 0.364361(19) 0.0518(2) Uani 1 1 d . . .
S28 S 0.52258(6) 0.07238(3) 0.39240(2) 0.04250(17) Uani 1 1 d . . .
C21 C 0.1789(2) 0.05988(12) 0.50833(7) 0.0338(5) Uani 1 1 d . . .
C22 C 0.2331(2) 0.07317(12) 0.47427(7) 0.0336(5) Uani 1 1 d . . .
C23 C 0.0293(2) 0.05462(12) 0.56440(7) 0.0351(5) Uani 1 1 d . A .
C24 C 0.1358(2) 0.01955(12) 0.57597(7) 0.0322(5) Uani 1 1 d . A .
C25 C 0.2774(2) 0.11753(12) 0.40760(7) 0.0348(5) Uani 1 1 d . B .
C26 C 0.3859(2) 0.08383(11) 0.41895(7) 0.0323(5) Uani 1 1 d . B .
C27A C -0.0488(7) 0.0538(4) 0.6374(2) 0.0497(16) Uani 0.73 1 d P A 1
H27A H 0.0131 0.0882 0.6452 0.060 Uiso 0.73 1 calc PR A 1
H27B H -0.1208 0.0561 0.6543 0.060 Uiso 0.73 1 calc PR A 1
C28A C 0.0167(4) -0.0128(2) 0.64232(11) 0.0422(9) Uani 0.73 1 d P A 1
H28A H -0.0408 -0.0469 0.6316 0.051 Uiso 0.73 1 calc PR A 1
H28B H 0.0306 -0.0220 0.6692 0.051 Uiso 0.73 1 calc PR A 1
C27B C -0.0870(18) 0.0298(10) 0.6314(6) 0.043(4) Uani 0.27 1 d P A 2
H27C H -0.1432 0.0490 0.6499 0.051 Uiso 0.27 1 calc PR A 2
H27D H -0.1118 -0.0163 0.6279 0.051 Uiso 0.27 1 calc PR A 2
C28B C 0.0531(11) 0.0332(7) 0.6467(3) 0.052(3) Uani 0.27 1 d P A 2
H28C H 0.0568 0.0186 0.6730 0.063 Uiso 0.27 1 calc PR A 2
H28D H 0.0813 0.0792 0.6464 0.063 Uiso 0.27 1 calc PR A 2
C29A C 0.3656(4) 0.1275(2) 0.33354(12) 0.0482(10) Uani 0.81 1 d P B 1
H29A H 0.3236 0.1197 0.3087 0.058 Uiso 0.81 1 calc PR B 1
H29B H 0.4300 0.1622 0.3306 0.058 Uiso 0.81 1 calc PR B 1
C30A C 0.4358(4) 0.0649(2) 0.34609(10) 0.0459(9) Uani 0.81 1 d P B 1
H30A H 0.4978 0.0532 0.3272 0.055 Uiso 0.81 1 calc PR B 1
H30B H 0.3729 0.0292 0.3472 0.055 Uiso 0.81 1 calc PR B 1
C29B C 0.3427(18) 0.0974(9) 0.3377(5) 0.038(4) Uani 0.19 1 d PU B 2
H29C H 0.3091 0.0533 0.3423 0.046 Uiso 0.19 1 calc PR B 2
H29D H 0.3287 0.1065 0.3108 0.046 Uiso 0.19 1 calc PR B 2
C30B C 0.4865(15) 0.0969(9) 0.3470(4) 0.041(4) Uani 0.19 1 d PU B 2
H30C H 0.5211 0.1411 0.3433 0.050 Uiso 0.19 1 calc PR B 2
H30D H 0.5283 0.0671 0.3297 0.050 Uiso 0.19 1 calc PR B 2
Fe1 Fe 0.5000 0.08324(2) 0.7500 0.03434(13) Uani 1 2 d S . .
O1 O 0.42460(18) 0.16063(9) 0.71968(5) 0.0454(4) Uani 1 1 d . . .
O2 O 0.39347(16) 0.02190(8) 0.71600(5) 0.0402(4) Uani 1 1 d . . .
O3 O 0.64921(17) 0.06541(9) 0.71652(5) 0.0431(4) Uani 1 1 d . . .
O4 O 0.4074(2) 0.27107(10) 0.71998(7) 0.0626(6) Uani 1 1 d . . .
O5 O 0.21787(19) -0.04299(10) 0.71473(6) 0.0565(5) Uani 1 1 d . . .
O6 O 0.81623(19) -0.00429(11) 0.71085(6) 0.0593(5) Uani 1 1 d . . .
C1 C 0.4511(2) 0.21863(13) 0.73258(8) 0.0437(6) Uani 1 1 d . . .
C2 C 0.2937(2) -0.00370(13) 0.73045(7) 0.0385(6) Uani 1 1 d . . .
C3 C 0.7283(2) 0.02037(13) 0.72849(7) 0.0400(6) Uani 1 1 d . . .
C31 C 0.0138(8) 0.1147(3) 0.7428(2) 0.0593(17) Uiso 0.50 1 d P . .
H31 H 0.0160 0.0687 0.7407 0.071 Uiso 0.50 1 calc PR . .
C32 C 0.1057(7) 0.1526(4) 0.7252(2) 0.059(2) Uiso 0.50 1 d P . .
H32 H 0.1685 0.1315 0.7113 0.071 Uiso 0.50 1 calc PR . .
C33 C 0.1063(9) 0.2195(5) 0.7278(3) 0.055(3) Uiso 0.50 1 d P . .
H33 H 0.1700 0.2442 0.7162 0.066 Uiso 0.50 1 calc PR . .
C34 C 0.0133(9) 0.2503(2) 0.7473(3) 0.0461(14) Uiso 0.50 1 d P . .
C35 C -0.0824(9) 0.2134(5) 0.7665(3) 0.051(3) Uiso 0.50 1 d P . .
H35 H -0.1440 0.2348 0.7807 0.061 Uiso 0.50 1 calc PR . .
C36 C -0.0810(8) 0.1446(4) 0.7633(2) 0.057(2) Uiso 0.50 1 d P . .
H36 H -0.1433 0.1190 0.7749 0.069 Uiso 0.50 1 calc PR . .
C37 C 0.0180(9) 0.3215(2) 0.7513(3) 0.0555(17) Uiso 0.50 1 d P . .
N31 N 0.0232(7) 0.3765(2) 0.7532(2) 0.0666(16) Uiso 0.50 1 d P . .
O41 O 0.0096(7) -0.09826(16) 0.75533(18) 0.0588(11) Uiso 0.50 1 d PD . .
H41A H 0.039(4) -0.1522(19) 0.7657(17) 0.088 Uiso 0.50 1 d PD . .
H41B H 0.090(4) -0.058(2) 0.7650(19) 0.088 Uiso 0.50 1 d PD . .
H41C H -0.095(4) -0.082(2) 0.765(2) 0.088 Uiso 0.50 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
_geom_angle_publ_flag
C11 S11 C13 95.28(11) . . ?
C11 S12 C14 95.53(11) . . ?
C12 S13 C15 95.22(11) . . ?
C12 S14 C16 95.50(11) . . ?
C13 S15 C17 101.82(12) . . ?
C14 S16 C18 101.53(12) . . ?
C15 S17 C19 102.31(14) . . ?
C16 S18 C20 99.35(13) . . ?
C12 C11 S11 123.40(19) . . ?
C12 C11 S12 121.25(18) . . ?
S11 C11 S12 115.34(13) . . ?
C11 C12 S14 122.55(19) . . ?
C11 C12 S13 122.50(18) . . ?
S14 C12 S13 114.95(13) . . ?
C14 C13 S15 129.15(19) . . ?
C14 C13 S11 117.11(17) . . ?
S15 C13 S11 113.74(13) . . ?
C13 C14 S16 127.93(17) . . ?
C13 C14 S12 116.74(18) . . ?
S16 C14 S12 115.31(13) . . ?
C16 C15 S17 128.86(19) . . ?
C16 C15 S13 117.14(19) . . ?
S17 C15 S13 113.91(14) . . ?
C15 C16 S14 117.17(18) . . ?
C15 C16 S18 127.48(19) . . ?
S14 C16 S18 115.30(14) . . ?
C18 C17 S15 114.02(19) . . ?
C17 C18 S16 114.59(18) . . ?
C20 C19 S17 114.7(2) . . ?
C19 C20 S18 112.5(2) . . ?
C21 S21 C23 94.93(11) . . ?
C21 S22 C24 95.43(11) . . ?
C22 S23 C25 95.31(11) . . ?
C22 S24 C26 94.99(11) . . ?
C27B S25 C23 105.2(7) . . ?
C23 S25 C27A 100.2(3) . . ?
C24 S26 C28A 103.47(15) . . ?
C24 S26 C28B 96.7(4) . . ?
C25 S27 C29A 105.62(16) . . ?
C25 S27 C29B 93.3(6) . . ?
C30B S28 C26 108.8(5) . . ?
C26 S28 C30A 96.86(15) . . ?
C22 C21 S21 122.10(19) . . ?
C22 C21 S22 122.40(18) . . ?
S21 C21 S22 115.50(13) . . ?
C21 C22 S23 121.67(18) . . ?
C21 C22 S24 122.83(19) . . ?
S23 C22 S24 115.46(13) . . ?
C24 C23 S21 117.71(17) . . ?
C24 C23 S25 128.29(18) . . ?
S21 C23 S25 114.00(13) . . ?
C23 C24 S22 116.38(17) . . ?
C23 C24 S26 127.73(18) . . ?
S22 C24 S26 115.84(13) . . ?
C26 C25 S27 127.63(18) . . ?
C26 C25 S23 116.60(18) . . ?
S27 C25 S23 115.70(13) . . ?
C25 C26 S28 125.70(18) . . ?
C25 C26 S24 117.34(17) . . ?
S28 C26 S24 116.83(13) . . ?
C28A C27A S25 114.1(5) . . ?
C27A C28A S26 112.9(4) . . ?
C28B C27B S25 112.3(11) . . ?
C27B C28B S26 114.7(10) . . ?
C30A C29A S27 116.0(3) . . ?
C29A C30A S28 113.5(3) . . ?
C30B C29B S27 116.3(12) . . ?
C29B C30B S28 112.1(11) . . ?
O2 Fe1 O2 104.02(10) . 2_656 ?
O2 Fe1 O3 87.06(7) . . ?
O2 Fe1 O3 80.27(7) 2_656 . ?
O2 Fe1 O3 80.27(7) . 2_656 ?
O2 Fe1 O3 87.06(7) 2_656 2_656 ?
O3 Fe1 O3 159.39(11) . 2_656 ?
O2 Fe1 O1 166.66(7) . 2_656 ?
O2 Fe1 O1 88.62(7) 2_656 2_656 ?
O3 Fe1 O1 99.46(7) . 2_656 ?
O3 Fe1 O1 96.39(7) 2_656 2_656 ?
O2 Fe1 O1 88.62(7) . . ?
O2 Fe1 O1 166.66(7) 2_656 . ?
O3 Fe1 O1 96.39(7) . . ?
O3 Fe1 O1 99.46(7) 2_656 . ?
O1 Fe1 O1 79.14(11) 2_656 . ?
C1 O1 Fe1 116.58(17) . . ?
C2 O2 Fe1 115.89(15) . . ?
C3 O3 Fe1 115.10(15) . . ?
O4 C1 O1 126.3(3) . . ?
O4 C1 C1 120.04(17) . 2_656 ?
O1 C1 C1 113.62(15) . 2_656 ?
O5 C2 O2 126.0(2) . . ?
O5 C2 C3 120.4(2) . 2_656 ?
O2 C2 C3 113.6(2) . 2_656 ?
O6 C3 O3 126.4(2) . . ?
O6 C3 C2 119.3(2) . 2_656 ?
O3 C3 C2 114.3(2) . 2_656 ?
C36 C31 C32 120.5(6) . . ?
C33 C32 C31 121.4(8) . . ?
C34 C33 C32 119.4(8) . . ?
C33 C34 C35 121.3(6) . . ?
C33 C34 C37 119.0(8) . . ?
C35 C34 C37 119.5(8) . . ?
C36 C35 C34 118.1(8) . . ?
C31 C36 C35 119.2(8) . . ?
N31 C37 C34 177.7(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S11 C11 1.736(2) . ?
S11 C13 1.754(2) . ?
S12 C11 1.739(2) . ?
S12 C14 1.750(2) . ?
S13 C12 1.740(2) . ?
S13 C15 1.747(2) . ?
S14 C12 1.737(2) . ?
S14 C16 1.741(3) . ?
S15 C13 1.742(2) . ?
S15 C17 1.810(3) . ?
S16 C14 1.743(2) . ?
S16 C18 1.795(2) . ?
S17 C15 1.746(3) . ?
S17 C19 1.799(3) . ?
S18 C16 1.745(2) . ?
S18 C20 1.779(3) . ?
C11 C12 1.362(3) . ?
C13 C14 1.350(3) . ?
C15 C16 1.339(3) . ?
C17 C18 1.516(4) . ?
C19 C20 1.517(5) . ?
S21 C21 1.733(2) . ?
S21 C23 1.743(2) . ?
S22 C21 1.737(2) . ?
S22 C24 1.744(2) . ?
S23 C22 1.731(2) . ?
S23 C25 1.750(2) . ?
S24 C22 1.738(2) . ?
S24 C26 1.745(2) . ?
S25 C27B 1.71(2) . ?
S25 C23 1.744(2) . ?
S25 C27A 1.814(8) . ?
S26 C24 1.744(2) . ?
S26 C28A 1.779(3) . ?
S26 C28B 1.846(12) . ?
S27 C25 1.740(2) . ?
S27 C29A 1.785(4) . ?
S27 C29B 1.852(18) . ?
S28 C30B 1.698(16) . ?
S28 C26 1.738(2) . ?
S28 C30A 1.827(4) . ?
C21 C22 1.372(3) . ?
C23 C24 1.349(3) . ?
C25 C26 1.348(3) . ?
C27A C28A 1.507(9) . ?
C27B C28B 1.51(2) . ?
C29A C30A 1.509(6) . ?
C29B C30B 1.50(2) . ?
Fe1 O2 2.0080(17) . ?
Fe1 O2 2.0080(17) 2_656 ?
Fe1 O3 2.0093(16) . ?
Fe1 O3 2.0093(16) 2_656 ?
Fe1 O1 2.0229(18) 2_656 ?
Fe1 O1 2.0229(18) . ?
O1 C1 1.279(3) . ?
O2 C2 1.274(3) . ?
O3 C3 1.276(3) . ?
O4 C1 1.223(3) . ?
O5 C2 1.224(3) . ?
O6 C3 1.225(3) . ?
C1 C1 1.548(6) 2_656 ?
C2 C3 1.552(4) 2_656 ?
C3 C2 1.552(4) 2_656 ?
C31 C36 1.379(11) . ?
C31 C32 1.383(10) . ?
C32 C33 1.352(12) . ?
C33 C34 1.353(12) . ?
C34 C35 1.429(12) . ?
C34 C37 1.442(6) . ?
C35 C36 1.392(12) . ?
C37 N31 1.112(6) . ?
