#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:13:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205128.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_7205128
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                 92.633(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2615(5)
_cell_length_b                   20.1539(8)
_cell_length_c                   35.1975(14)
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    10863
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6454
_cell_measurement_theta_min      3.7845
_cell_volume                     7271.5(5)
_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 0.997
_diffrn_measured_fraction_theta_max 0.863
_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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            53398
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Scale3AbsPack program of CrysAlisPro software'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4028
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         8855
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0409
_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)+(0.0719P)²+3.8406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                6423
_reflns_number_total             8855
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0CE00095G.TXT
_cod_data_source_block           beta''-(BEDT-TTF)4H3O[Fe(C2O4)3]BN-(II)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7205128
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 0.42237(6) 0.21422(3) 0.508256(18) 0.03947(16) Uani 1 1 d . . .
S12 S 0.66384(6) 0.14368(3) 0.531088(17) 0.03745(15) Uani 1 1 d . . .
S13 S 0.54204(6) 0.24567(3) 0.426252(18) 0.03921(16) Uani 1 1 d . . .
S14 S 0.78058(6) 0.17384(3) 0.450228(17) 0.03805(15) Uani 1 1 d . . .
S15 S 0.29394(6) 0.19313(4) 0.57974(2) 0.04550(17) Uani 1 1 d . . .
S16 S 0.58527(6) 0.11104(4) 0.608498(18) 0.04305(17) Uani 1 1 d . . .
S17 S 0.62163(8) 0.27453(4) 0.349160(19) 0.0539(2) Uani 1 1 d . . .
S18 S 0.91042(7) 0.19316(4) 0.37822(2) 0.04820(18) Uani 1 1 d . . .
C11 C 0.5767(2) 0.18816(12) 0.49615(6) 0.0326(5) Uani 1 1 d . . .
C12 C 0.6265(2) 0.20136(12) 0.46170(6) 0.0319(5) Uani 1 1 d . . .
C13 C 0.4324(2) 0.18018(12) 0.55420(6) 0.0331(5) Uani 1 1 d . . .
C14 C 0.5442(2) 0.14798(11) 0.56462(6) 0.0316(5) Uani 1 1 d . . .
C15 C 0.6641(2) 0.23977(12) 0.39349(7) 0.0343(5) Uani 1 1 d . . .
C16 C 0.7739(2) 0.20781(12) 0.40468(7) 0.0340(5) Uani 1 1 d . . .
C17 C 0.3507(3) 0.16957(14) 0.62738(7) 0.0442(6) Uani 1 1 d . . .
H17A H 0.4044 0.2051 0.6382 0.053 Uiso 1 1 calc R . .
H17B H 0.2758 0.1646 0.6430 0.053 Uiso 1 1 calc R . .
C18 C 0.4285(3) 0.10584(13) 0.62893(7) 0.0413(6) Uani 1 1 d . . .
H18A H 0.3780 0.0715 0.6157 0.050 Uiso 1 1 calc R . .
H18B H 0.4409 0.0923 0.6553 0.050 Uiso 1 1 calc R . .
C19 C 0.7664(3) 0.26088(19) 0.32314(9) 0.0662(9) Uani 1 1 d . . .
H19A H 0.7430 0.2628 0.2961 0.079 Uiso 1 1 calc R . .
H19B H 0.8273 0.2967 0.3289 0.079 Uiso 1 1 calc R . .
C20 C 0.8345(3) 0.19581(17) 0.33156(9) 0.0616(8) Uani 1 1 d . . .
H20A H 0.9002 0.1887 0.3130 0.074 Uiso 1 1 calc R . .
H20B H 0.7715 0.1600 0.3289 0.074 Uiso 1 1 calc R . .
S21 S 0.02575(6) 0.08865(3) 0.518785(17) 0.03922(16) Uani 1 1 d . . .
S22 S 0.25829(6) 0.01228(3) 0.543457(17) 0.03704(15) Uani 1 1 d . . .
S23 S 0.14996(6) 0.11825(3) 0.438849(17) 0.03891(16) Uani 1 1 d . . .
S24 S 0.38549(6) 0.04374(3) 0.462783(17) 0.03698(15) Uani 1 1 d . . .
S25 S -0.11007(7) 0.07069(5) 0.58923(2) 0.0572(2) Uani 1 1 d . . .
S26 S 0.16904(6) -0.01710(4) 0.620347(19) 0.04637(18) Uani 1 1 d . . .
S27 S 0.24518(7) 0.15773(4) 0.364215(18) 0.05042(19) Uani 1 1 d . . .
S28 S 0.52236(6) 0.07244(3) 0.392301(19) 0.04133(16) Uani 1 1 d . . .
C21 C 0.1793(2) 0.05993(12) 0.50835(6) 0.0318(5) Uani 1 1 d . . .
C22 C 0.2330(2) 0.07318(12) 0.47421(6) 0.0320(5) Uani 1 1 d . . .
C23 C 0.0286(2) 0.05456(13) 0.56438(7) 0.0356(5) Uani 1 1 d . A .
C24 C 0.1359(2) 0.01973(12) 0.57594(6) 0.0323(5) Uani 1 1 d . A .
C25 C 0.2769(2) 0.11742(12) 0.40752(7) 0.0341(5) Uani 1 1 d . B .
C26 C 0.3859(2) 0.08360(11) 0.41879(6) 0.0316(5) Uani 1 1 d . B .
C27A C -0.0485(6) 0.0543(3) 0.63785(16) 0.0446(13) Uani 0.71 1 d P A 1
H27A H 0.0136 0.0887 0.6455 0.054 Uiso 0.71 1 calc PR A 1
H27B H -0.1205 0.0566 0.6547 0.054 Uiso 0.71 1 calc PR A 1
C28A C 0.0173(4) -0.0129(2) 0.64249(10) 0.0393(8) Uani 0.71 1 d P A 1
H28A H -0.0404 -0.0468 0.6316 0.047 Uiso 0.71 1 calc PR A 1
H28B H 0.0313 -0.0224 0.6694 0.047 Uiso 0.71 1 calc PR A 1
C27B C -0.0879(13) 0.0304(7) 0.6313(4) 0.039(3) Uani 0.29 1 d P A 2
H27C H -0.1440 0.0499 0.6497 0.047 Uiso 0.29 1 calc PR A 2
H27D H -0.1132 -0.0157 0.6279 0.047 Uiso 0.29 1 calc PR A 2
C28B C 0.0532(11) 0.0334(7) 0.6468(3) 0.052(2) Uani 0.29 1 d P A 2
H28C H 0.0564 0.0188 0.6731 0.063 Uiso 0.29 1 calc PR A 2
H28D H 0.0819 0.0793 0.6466 0.063 Uiso 0.29 1 calc PR A 2
C29A C 0.3671(5) 0.1279(3) 0.33355(16) 0.0464(12) Uani 0.78 1 d P B 1
H29A H 0.3266 0.1209 0.3084 0.056 Uiso 0.78 1 calc PR B 1
H29B H 0.4327 0.1622 0.3313 0.056 Uiso 0.78 1 calc PR B 1
C30A C 0.4351(4) 0.0641(2) 0.34617(11) 0.0430(9) Uani 0.78 1 d P B 1
H30A H 0.4964 0.0513 0.3273 0.052 Uiso 0.78 1 calc PR B 1
H30B H 0.3708 0.0290 0.3476 0.052 Uiso 0.78 1 calc PR B 1
C29B C 0.338(2) 0.1013(11) 0.3362(6) 0.051(5) Uani 0.22 1 d PU B 2
H29C H 0.2992 0.0576 0.3382 0.061 Uiso 0.22 1 calc PR B 2
H29D H 0.3269 0.1149 0.3098 0.061 Uiso 0.22 1 calc PR B 2
C30B C 0.4832(16) 0.0951(9) 0.3460(4) 0.053(4) Uani 0.22 1 d PU B 2
H30C H 0.5244 0.1374 0.3410 0.064 Uiso 0.22 1 calc PR B 2
H30D H 0.5196 0.0626 0.3291 0.064 Uiso 0.22 1 calc PR B 2
Fe1 Fe 0.5000 0.08339(2) 0.7500 0.03211(13) Uani 1 2 d S . .
O1 O 0.42436(18) 0.16071(9) 0.71968(5) 0.0438(4) Uani 1 1 d . . .
O2 O 0.39388(16) 0.02185(8) 0.71594(4) 0.0381(4) Uani 1 1 d . . .
O3 O 0.64893(17) 0.06554(9) 0.71653(5) 0.0404(4) Uani 1 1 d . . .
O4 O 0.4069(2) 0.27111(10) 0.71981(6) 0.0601(6) Uani 1 1 d . . .
O5 O 0.21851(19) -0.04330(11) 0.71470(6) 0.0557(5) Uani 1 1 d . . .
O6 O 0.81619(19) -0.00407(11) 0.71089(6) 0.0581(5) Uani 1 1 d . . .
C1 C 0.4507(2) 0.21868(13) 0.73252(7) 0.0418(6) Uani 1 1 d . . .
C2 C 0.2939(2) -0.00374(12) 0.73027(7) 0.0363(5) Uani 1 1 d . . .
C3 C 0.7285(2) 0.02033(13) 0.72861(7) 0.0380(6) Uani 1 1 d . . .
C31 C 0.0120(8) 0.1150(3) 0.7425(2) 0.0610(18) Uiso 0.50 1 d P . .
H31 H 0.0119 0.0690 0.7400 0.073 Uiso 0.50 1 calc PR . .
C32 C 0.1053(7) 0.1515(4) 0.7252(2) 0.058(2) Uiso 0.50 1 d P . .
H32 H 0.1692 0.1303 0.7118 0.069 Uiso 0.50 1 calc PR . .
C33 C 0.1044(9) 0.2198(5) 0.7279(3) 0.050(2) Uiso 0.50 1 d P . .
H33 H 0.1671 0.2446 0.7160 0.060 Uiso 0.50 1 calc PR . .
C34 C 0.0132(9) 0.2506(2) 0.7477(3) 0.0454(14) Uiso 0.50 1 d P . .
C35 C -0.0829(9) 0.2123(5) 0.7664(3) 0.058(3) Uiso 0.50 1 d P . .
H35 H -0.1457 0.2330 0.7804 0.069 Uiso 0.50 1 calc PR . .
C36 C -0.0801(8) 0.1446(4) 0.7630(2) 0.061(2) Uiso 0.50 1 d P . .
H36 H -0.1416 0.1189 0.7749 0.073 Uiso 0.50 1 calc PR . .
C37 C 0.0183(8) 0.3208(2) 0.7514(3) 0.0532(15) Uiso 0.50 1 d P . .
N31 N 0.0225(8) 0.3777(3) 0.7530(3) 0.0740(17) Uiso 0.50 1 d P . .
O41 O 0.0094(7) -0.09763(16) 0.75539(17) 0.0559(11) Uiso 0.50 1 d PD . .
H41A H 0.036(5) -0.1510(19) 0.7647(17) 0.084 Uiso 0.50 1 d PD . .
H41B H 0.093(4) -0.060(2) 0.7639(19) 0.084 Uiso 0.50 1 d PD . .
H41C H -0.088(5) -0.079(2) 0.768(2) 0.084 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 95.29(11) . . ?
C11 S12 C14 95.61(11) . . ?
C12 S13 C15 95.18(11) . . ?
C12 S14 C16 95.20(11) . . ?
C13 S15 C17 101.78(12) . . ?
C14 S16 C18 101.22(12) . . ?
C15 S17 C19 102.40(14) . . ?
C16 S18 C20 99.15(13) . . ?
C12 C11 S12 121.90(18) . . ?
C12 C11 S11 122.80(19) . . ?
S12 C11 S11 115.31(13) . . ?
C11 C12 S13 123.02(18) . . ?
C11 C12 S14 121.73(18) . . ?
S13 C12 S14 115.24(13) . . ?
C14 C13 S15 129.44(18) . . ?
C14 C13 S11 116.74(17) . . ?
S15 C13 S11 113.82(13) . . ?
C13 C14 S12 117.04(17) . . ?
C13 C14 S16 127.61(17) . . ?
S12 C14 S16 115.34(13) . . ?
C16 C15 S13 117.22(18) . . ?
C16 C15 S17 128.81(19) . . ?
S13 C15 S17 113.92(14) . . ?
C15 C16 S14 117.13(17) . . ?
C15 C16 S18 127.55(19) . . ?
S14 C16 S18 115.27(14) . . ?
C18 C17 S15 113.73(18) . . ?
C17 C18 S16 114.68(18) . . ?
C20 C19 S17 114.7(2) . . ?
C19 C20 S18 112.6(2) . . ?
C21 S21 C23 94.96(11) . . ?
C21 S22 C24 95.29(11) . . ?
C22 S23 C25 95.30(11) . . ?
C22 S24 C26 94.99(11) . . ?
C27B S25 C23 105.7(5) . . ?
C23 S25 C27A 100.5(2) . . ?
C24 S26 C28A 103.52(14) . . ?
C24 S26 C28B 96.5(3) . . ?
C25 S27 C29A 105.22(19) . . ?
C25 S27 C29B 95.9(7) . . ?
C30B S28 C26 108.4(5) . . ?
C26 S28 C30A 96.62(15) . . ?
C22 C21 S21 121.77(19) . . ?
C22 C21 S22 122.55(18) . . ?
S21 C21 S22 115.66(13) . . ?
C21 C22 S23 121.83(18) . . ?
C21 C22 S24 122.61(19) . . ?
S23 C22 S24 115.52(13) . . ?
C24 C23 S25 128.38(18) . . ?
C24 C23 S21 117.38(17) . . ?
S25 C23 S21 114.24(13) . . ?
C23 C24 S22 116.65(18) . . ?
C23 C24 S26 127.66(18) . . ?
S22 C24 S26 115.67(13) . . ?
C26 C25 S27 127.52(18) . . ?
C26 C25 S23 116.76(18) . . ?
S27 C25 S23 115.66(13) . . ?
C25 C26 S28 125.81(18) . . ?
C25 C26 S24 117.17(17) . . ?
S28 C26 S24 116.92(13) . . ?
C28A C27A S25 113.2(4) . . ?
C27A C28A S26 112.9(3) . . ?
C28B C27B S25 112.4(9) . . ?
C27B C28B S26 114.8(9) . . ?
C30A C29A S27 115.6(3) . . ?
C29A C30A S28 112.4(3) . . ?
C30B C29B S27 117.6(14) . . ?
C29B C30B S28 114.8(12) . . ?
O3 Fe1 O3 159.32(11) 2_656 . ?
O3 Fe1 O2 86.88(7) 2_656 2_656 ?
O3 Fe1 O2 80.39(7) . 2_656 ?
O3 Fe1 O2 80.39(7) 2_656 . ?
O3 Fe1 O2 86.88(7) . . ?
O2 Fe1 O2 103.82(10) 2_656 . ?
O3 Fe1 O1 96.46(7) 2_656 2_656 ?
O3 Fe1 O1 99.43(7) . 2_656 ?
O2 Fe1 O1 88.64(7) 2_656 2_656 ?
O2 Fe1 O1 166.88(7) . 2_656 ?
O3 Fe1 O1 99.43(7) 2_656 . ?
O3 Fe1 O1 96.46(7) . . ?
O2 Fe1 O1 166.88(7) 2_656 . ?
O2 Fe1 O1 88.64(7) . . ?
O1 Fe1 O1 79.26(10) 2_656 . ?
C1 O1 Fe1 116.61(17) . . ?
C2 O2 Fe1 115.98(15) . . ?
C3 O3 Fe1 115.06(15) . . ?
O4 C1 O1 126.3(3) . . ?
O4 C1 C1 120.19(17) . 2_656 ?
O1 C1 C1 113.53(15) . 2_656 ?
O5 C2 O2 126.3(2) . . ?
O5 C2 C3 120.2(2) . 2_656 ?
O2 C2 C3 113.5(2) . 2_656 ?
O6 C3 O3 126.1(2) . . ?
O6 C3 C2 119.6(2) . 2_656 ?
O3 C3 C2 114.30(19) . 2_656 ?
C36 C31 C32 121.2(6) . . ?
C31 C32 C33 119.9(8) . . ?
C34 C33 C32 120.2(8) . . ?
C33 C34 C37 118.9(8) . . ?
C33 C34 C35 120.0(6) . . ?
C37 C34 C35 121.1(8) . . ?
C36 C35 C34 118.6(8) . . ?
C31 C36 C35 120.1(8) . . ?
N31 C37 C34 177.7(12) . . ?
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 1.740(2) . ?
S11 C13 1.755(2) . ?
S12 C11 1.736(2) . ?
S12 C14 1.744(2) . ?
S13 C12 1.734(2) . ?
S13 C15 1.745(2) . ?
S14 C12 1.741(2) . ?
S14 C16 1.742(2) . ?
S15 C13 1.736(2) . ?
S15 C17 1.813(3) . ?
S16 C14 1.748(2) . ?
S16 C18 1.795(2) . ?
S17 C15 1.747(2) . ?
S17 C19 1.802(3) . ?
S18 C16 1.742(2) . ?
S18 C20 1.786(3) . ?
C11 C12 1.363(3) . ?
C13 C14 1.354(3) . ?
C15 C16 1.341(3) . ?
C17 C18 1.512(4) . ?
C19 C20 1.509(5) . ?
S21 C21 1.734(2) . ?
S21 C23 1.745(2) . ?
S22 C21 1.736(2) . ?
S22 C24 1.743(2) . ?
S23 C22 1.733(2) . ?
S23 C25 1.745(2) . ?
S24 C22 1.738(2) . ?
S24 C26 1.744(2) . ?
S25 C27B 1.695(14) . ?
S25 C23 1.735(2) . ?
S25 C27A 1.827(6) . ?
S26 C24 1.750(2) . ?
S26 C28A 1.775(3) . ?
S26 C28B 1.849(11) . ?
S27 C25 1.745(2) . ?
S27 C29A 1.793(6) . ?
S27 C29B 1.80(2) . ?
S28 C30B 1.723(16) . ?
S28 C26 1.732(2) . ?
S28 C30A 1.826(4) . ?
C21 C22 1.371(3) . ?
C23 C24 1.353(3) . ?
C25 C26 1.353(3) . ?
C27A C28A 1.520(7) . ?
C27B C28B 1.525(16) . ?
C29A C30A 1.520(7) . ?
C29B C30B 1.52(3) . ?
Fe1 O3 2.0045(16) 2_656 ?
Fe1 O3 2.0045(16) . ?
Fe1 O2 2.0103(16) 2_656 ?
Fe1 O2 2.0103(17) . ?
Fe1 O1 2.0233(17) 2_656 ?
Fe1 O1 2.0233(17) . ?
O1 C1 1.277(3) . ?
O2 C2 1.273(3) . ?
O3 C3 1.283(3) . ?
O4 C1 1.225(3) . ?
O5 C2 1.223(3) . ?
O6 C3 1.222(3) . ?
C1 C1 1.556(6) 2_656 ?
C2 C3 1.554(3) 2_656 ?
C3 C2 1.554(3) 2_656 ?
C31 C36 1.356(12) . ?
C31 C32 1.371(10) . ?
C32 C33 1.379(12) . ?
C33 C34 1.343(13) . ?
C34 C37 1.421(6) . ?
C34 C35 1.435(13) . ?
C35 C36 1.370(12) . ?
C37 N31 1.149(6) . ?
