#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:13:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205130.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_7205130
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, C6 H5 F, H3 O'
_chemical_formula_sum            'C52 H40 F Fe O13 S32'
_chemical_formula_weight         1973.61
_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                 92.567(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3011(5)
_cell_length_b                   20.0280(10)
_cell_length_c                   35.249(2)
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    10766
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.0769
_cell_measurement_theta_min      3.7626
_cell_volume                     7264.9(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 0.996
_diffrn_measured_fraction_theta_max 0.919
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            54624
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         31.41
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Scale3AbsPack program of CrysAlisPro software'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4012
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         11027
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0414P)²+8.1849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                6591
_reflns_number_total             11027
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0CE00095G.TXT
_cod_data_source_block           beta''-(BEDT-TTF)4H3O[Fe(C2O4)3]FB-(IV)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7205130
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 0.42270(6) 0.21456(3) 0.508843(17) 0.04208(15) Uani 1 1 d . . .
S12 S 0.66281(6) 0.14325(3) 0.531365(17) 0.03976(14) Uani 1 1 d . . .
S13 S 0.54155(6) 0.24636(3) 0.427063(18) 0.04270(15) Uani 1 1 d . . .
S14 S 0.77909(6) 0.17417(3) 0.450488(18) 0.04127(15) Uani 1 1 d . . .
S15 S 0.29519(6) 0.19383(4) 0.58041(2) 0.04906(17) Uani 1 1 d . . .
S16 S 0.58494(6) 0.11059(4) 0.608635(18) 0.04610(16) Uani 1 1 d . . .
S17 S 0.61920(9) 0.27577(4) 0.35006(2) 0.0619(2) Uani 1 1 d . . .
S18 S 0.90769(7) 0.19400(4) 0.37837(2) 0.05489(19) Uani 1 1 d . . .
C11 C 0.5760(2) 0.18819(11) 0.49666(6) 0.0345(5) Uani 1 1 d . . .
C12 C 0.6262(2) 0.20145(11) 0.46234(6) 0.0349(5) Uani 1 1 d . . .
C13 C 0.4332(2) 0.18063(12) 0.55464(6) 0.0357(5) Uani 1 1 d . . .
C14 C 0.5440(2) 0.14768(11) 0.56507(6) 0.0340(5) Uani 1 1 d . . .
C15 C 0.6620(2) 0.24084(12) 0.39414(7) 0.0388(5) Uani 1 1 d . . .
C16 C 0.7718(2) 0.20862(12) 0.40493(7) 0.0381(5) Uani 1 1 d . . .
C17 C 0.3530(3) 0.17039(13) 0.62782(7) 0.0466(6) Uani 1 1 d . . .
H17A H 0.4075 0.2060 0.6383 0.056 Uiso 1 1 calc R . .
H17B H 0.2790 0.1659 0.6437 0.056 Uiso 1 1 calc R . .
C18 C 0.4297(3) 0.10568(13) 0.62934(7) 0.0440(6) Uani 1 1 d . . .
H18A H 0.3788 0.0713 0.6163 0.053 Uiso 1 1 calc R . .
H18B H 0.4425 0.0922 0.6557 0.053 Uiso 1 1 calc R . .
C19 C 0.7628(4) 0.2621(2) 0.32385(9) 0.0766(10) Uani 1 1 d . . .
H19A H 0.7391 0.2642 0.2969 0.092 Uiso 1 1 calc R . .
H19B H 0.8236 0.2981 0.3295 0.092 Uiso 1 1 calc R . .
C20 C 0.8306(4) 0.19669(18) 0.33195(9) 0.0721(10) Uani 1 1 d . . .
H20A H 0.8954 0.1895 0.3132 0.086 Uiso 1 1 calc R . .
H20B H 0.7677 0.1607 0.3295 0.086 Uiso 1 1 calc R . .
S21 S 0.02591(6) 0.08871(3) 0.518973(17) 0.04164(15) Uani 1 1 d . . .
S22 S 0.25893(6) 0.01269(3) 0.543415(17) 0.03999(14) Uani 1 1 d . . .
S23 S 0.14948(6) 0.11803(3) 0.438615(17) 0.04168(15) Uani 1 1 d . . .
S24 S 0.38462(6) 0.04366(3) 0.462818(17) 0.03985(14) Uani 1 1 d . . .
S25 S -0.10901(7) 0.07009(4) 0.58941(2) 0.0569(2) Uani 1 1 d . . .
S26 S 0.17004(6) -0.01745(4) 0.620112(19) 0.04969(18) Uani 1 1 d . . .
S27 S 0.24676(8) 0.15653(4) 0.363806(19) 0.05428(19) Uani 1 1 d . . .
S28 S 0.52283(6) 0.07238(3) 0.39302(2) 0.04640(16) Uani 1 1 d . . .
C21 C 0.1791(2) 0.06023(12) 0.50812(6) 0.0347(5) Uani 1 1 d . . .
C22 C 0.2326(2) 0.07329(11) 0.47419(6) 0.0342(5) Uani 1 1 d . . .
C23 C 0.0296(2) 0.05422(12) 0.56440(6) 0.0367(5) Uani 1 1 d . A .
C24 C 0.1367(2) 0.01942(11) 0.57580(6) 0.0337(5) Uani 1 1 d . A .
C25 C 0.2766(2) 0.11740(11) 0.40744(6) 0.0360(5) Uani 1 1 d . B .
C26 C 0.3848(2) 0.08370(11) 0.41878(7) 0.0351(5) Uani 1 1 d . B .
C27A C -0.0452(8) 0.0543(3) 0.6381(2) 0.0528(16) Uani 0.65 1 d P A 1
H27A H 0.0164 0.0892 0.6453 0.063 Uiso 0.65 1 calc PR A 1
H27B H -0.1162 0.0566 0.6552 0.063 Uiso 0.65 1 calc PR A 1
C28A C 0.0211(4) -0.0127(2) 0.64287(12) 0.0450(9) Uani 0.65 1 d P A 1
H28A H -0.0367 -0.0471 0.6327 0.054 Uiso 0.65 1 calc PR A 1
H28B H 0.0367 -0.0215 0.6698 0.054 Uiso 0.65 1 calc PR A 1
C27B C -0.0830(12) 0.0286(6) 0.6320(4) 0.044(3) Uani 0.35 1 d P A 2
H27C H -0.1402 0.0468 0.6505 0.053 Uiso 0.35 1 calc PR A 2
H27D H -0.1046 -0.0182 0.6284 0.053 Uiso 0.35 1 calc PR A 2
C28B C 0.0560(8) 0.0343(5) 0.6471(2) 0.0467(18) Uani 0.35 1 d P A 2
H28C H 0.0609 0.0207 0.6735 0.056 Uiso 0.35 1 calc PR A 2
H28D H 0.0827 0.0807 0.6460 0.056 Uiso 0.35 1 calc PR A 2
C29A C 0.3658(8) 0.1242(3) 0.3339(2) 0.0509(16) Uani 0.61 1 d P B 1
H29A H 0.3241 0.1155 0.3092 0.061 Uiso 0.61 1 calc PR B 1
H29B H 0.4304 0.1587 0.3306 0.061 Uiso 0.61 1 calc PR B 1
C30A C 0.4356(6) 0.0617(3) 0.34680(14) 0.0524(12) Uani 0.61 1 d P B 1
H30A H 0.4970 0.0491 0.3280 0.063 Uiso 0.61 1 calc PR B 1
H30B H 0.3731 0.0257 0.3486 0.063 Uiso 0.61 1 calc PR B 1
C29B C 0.3396(14) 0.0968(6) 0.3352(4) 0.055(3) Uani 0.39 1 d P B 2
H29C H 0.3072 0.0520 0.3391 0.067 Uiso 0.39 1 calc PR B 2
H29D H 0.3265 0.1076 0.3085 0.067 Uiso 0.39 1 calc PR B 2
C30B C 0.4823(8) 0.0991(5) 0.3460(2) 0.0513(19) Uani 0.39 1 d P B 2
H30C H 0.5129 0.1445 0.3430 0.062 Uiso 0.39 1 calc PR B 2
H30D H 0.5281 0.0711 0.3285 0.062 Uiso 0.39 1 calc PR B 2
Fe1 Fe 0.5000 0.08261(2) 0.7500 0.03953(13) Uani 1 2 d S . .
O1 O 0.42895(19) 0.15973(9) 0.71877(5) 0.0522(5) Uani 1 1 d . . .
O2 O 0.40020(17) 0.01713(9) 0.71692(5) 0.0470(4) Uani 1 1 d . . .
O3 O 0.65315(18) 0.06759(9) 0.71781(5) 0.0469(4) Uani 1 1 d . . .
O4 O 0.4145(2) 0.27113(10) 0.71845(7) 0.0696(6) Uani 1 1 d . . .
O5 O 0.2259(2) -0.04883(11) 0.71538(6) 0.0641(6) Uani 1 1 d . . .
O6 O 0.8260(2) 0.00107(11) 0.71351(6) 0.0667(6) Uani 1 1 d . . .
C1 C 0.4546(3) 0.21819(14) 0.73200(8) 0.0494(6) Uani 1 1 d . . .
C2 C 0.2977(3) -0.00648(13) 0.73045(7) 0.0424(6) Uani 1 1 d . . .
C3 C 0.7333(3) 0.02236(13) 0.72981(7) 0.0452(6) Uani 1 1 d . . .
F31 F 0.0239(11) 0.3365(3) 0.7513(4) 0.179(3) Uiso 0.50 1 d PD . .
C31 C 0.0108(9) 0.13271(14) 0.7444(3) 0.097(2) Uiso 0.50 1 d PG . .
H31 H 0.0081 0.0863 0.7433 0.116 Uiso 0.50 1 calc PR . .
C32 C 0.1077(7) 0.1672(3) 0.7264(2) 0.100(3) Uiso 0.50 1 d PG . .
H32 H 0.1697 0.1439 0.7133 0.120 Uiso 0.50 1 calc PR . .
C33 C 0.1118(6) 0.2365(3) 0.7279(2) 0.080(2) Uiso 0.50 1 d PGD . .
H33 H 0.1766 0.2596 0.7159 0.096 Uiso 0.50 1 calc PR . .
C34 C 0.0190(8) 0.27135(14) 0.7474(3) 0.0795(19) Uiso 0.50 1 d PG . .
C35 C -0.0779(6) 0.2369(2) 0.7654(2) 0.078(2) Uiso 0.50 1 d PGD . .
H35 H -0.1399 0.2601 0.7785 0.093 Uiso 0.50 1 calc PR . .
C36 C -0.0820(7) 0.1675(2) 0.7639(2) 0.084(2) Uiso 0.50 1 d PG . .
H36 H -0.1468 0.1444 0.7759 0.101 Uiso 0.50 1 calc PR . .
O41 O 0.0102(7) -0.09761(16) 0.75525(18) 0.0612(11) Uiso 0.50 1 d PD . .
H41A H 0.022(5) -0.1548(18) 0.7639(17) 0.092 Uiso 0.50 1 d PD . .
H41B H 0.100(4) -0.063(2) 0.766(2) 0.092 Uiso 0.50 1 d PD . .
H41C H -0.092(4) -0.074(2) 0.764(2) 0.092 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 95.19(11) . . ?
C11 S12 C14 95.68(11) . . ?
C12 S13 C15 95.43(11) . . ?
C12 S14 C16 95.46(11) . . ?
C13 S15 C17 101.53(12) . . ?
C14 S16 C18 101.42(12) . . ?
C15 S17 C19 102.46(15) . . ?
C16 S18 C20 98.75(14) . . ?
C12 C11 S12 121.56(18) . . ?
C12 C11 S11 123.04(18) . . ?
S12 C11 S11 115.41(13) . . ?
C11 C12 S14 122.46(18) . . ?
C11 C12 S13 122.56(18) . . ?
S14 C12 S13 114.98(13) . . ?
C14 C13 S15 129.05(18) . . ?
C14 C13 S11 117.11(17) . . ?
S15 C13 S11 113.84(13) . . ?
C13 C14 S16 127.94(18) . . ?
C13 C14 S12 116.60(17) . . ?
S16 C14 S12 115.44(13) . . ?
C16 C15 S13 117.29(18) . . ?
C16 C15 S17 128.4(2) . . ?
S13 C15 S17 114.20(14) . . ?
C15 C16 S18 127.96(19) . . ?
C15 C16 S14 116.82(18) . . ?
S18 C16 S14 115.17(14) . . ?
C18 C17 S15 113.77(18) . . ?
C17 C18 S16 114.33(18) . . ?
C20 C19 S17 114.8(2) . . ?
C19 C20 S18 112.5(2) . . ?
C21 S21 C23 95.13(11) . . ?
C24 S22 C21 95.39(11) . . ?
C22 S23 C25 95.26(11) . . ?
C22 S24 C26 94.87(11) . . ?
C27B S25 C23 104.7(5) . . ?
C23 S25 C27A 100.0(3) . . ?
C24 S26 C28A 104.08(15) . . ?
C24 S26 C28B 96.8(3) . . ?
C25 S27 C29A 105.1(3) . . ?
C25 S27 C29B 96.6(5) . . ?
C26 S28 C30B 106.6(3) . . ?
C26 S28 C30A 95.7(2) . . ?
C22 C21 S21 122.44(18) . . ?
C22 C21 S22 122.32(18) . . ?
S21 C21 S22 115.24(13) . . ?
C21 C22 S23 121.82(18) . . ?
C21 C22 S24 122.67(18) . . ?
S23 C22 S24 115.46(13) . . ?
C24 C23 S25 128.40(18) . . ?
C24 C23 S21 117.50(17) . . ?
S25 C23 S21 114.10(13) . . ?
C23 C24 S22 116.72(17) . . ?
C23 C24 S26 127.51(18) . . ?
S22 C24 S26 115.73(13) . . ?
C26 C25 S27 126.74(18) . . ?
C26 C25 S23 116.73(18) . . ?
S27 C25 S23 116.43(13) . . ?
C25 C26 S28 126.57(18) . . ?
C25 C26 S24 117.38(17) . . ?
S28 C26 S24 115.98(13) . . ?
C28A C27A S25 113.4(4) . . ?
C27A C28A S26 113.3(4) . . ?
C28B C27B S25 112.2(8) . . ?
C27B C28B S26 112.7(7) . . ?
C30A C29A S27 117.3(5) . . ?
C29A C30A S28 112.3(4) . . ?
C30B C29B S27 111.4(7) . . ?
C29B C30B S28 114.5(7) . . ?
O3 Fe1 O3 162.76(11) 2_656 . ?
O3 Fe1 O2 80.52(7) 2_656 . ?
O3 Fe1 O2 88.22(7) . . ?
O3 Fe1 O2 88.22(7) 2_656 2_656 ?
O3 Fe1 O2 80.52(7) . 2_656 ?
O2 Fe1 O2 98.41(11) . 2_656 ?
O3 Fe1 O1 94.67(8) 2_656 2_656 ?
O3 Fe1 O1 98.53(8) . 2_656 ?
O2 Fe1 O1 169.15(8) . 2_656 ?
O2 Fe1 O1 91.11(8) 2_656 2_656 ?
O3 Fe1 O1 98.53(8) 2_656 . ?
O3 Fe1 O1 94.67(8) . . ?
O2 Fe1 O1 91.11(8) . . ?
O2 Fe1 O1 169.15(8) 2_656 . ?
O1 Fe1 O1 79.92(11) 2_656 . ?
C1 O1 Fe1 115.90(17) . . ?
C2 O2 Fe1 116.00(15) . . ?
C3 O3 Fe1 115.45(15) . . ?
O4 C1 O1 125.9(3) . . ?
O4 C1 C1 120.11(18) . 2_656 ?
O1 C1 C1 113.98(15) . 2_656 ?
O5 C2 O2 126.1(2) . . ?
O5 C2 C3 120.0(2) . 2_656 ?
O2 C2 C3 114.0(2) . 2_656 ?
O6 C3 O3 126.9(3) . . ?
O6 C3 C2 119.4(3) . 2_656 ?
O3 C3 C2 113.7(2) . 2_656 ?
C32 C31 C36 120.0 . . ?
C33 C32 C31 120.0 . . ?
C34 C33 C32 120.0 . . ?
F31 C34 C33 121.7(6) . . ?
F31 C34 C35 118.2(6) . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
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 1.738(2) . ?
S11 C13 1.750(2) . ?
S12 C11 1.734(2) . ?
S12 C14 1.745(2) . ?
S13 C12 1.738(2) . ?
S13 C15 1.740(3) . ?
S14 C12 1.736(2) . ?
S14 C16 1.746(2) . ?
S15 C13 1.741(2) . ?
S15 C17 1.811(3) . ?
S16 C14 1.741(2) . ?
S16 C18 1.790(2) . ?
S17 C15 1.743(2) . ?
S17 C19 1.800(4) . ?
S18 C16 1.743(2) . ?
S18 C20 1.787(4) . ?
C11 C12 1.363(3) . ?
C13 C14 1.355(3) . ?
C15 C16 1.343(3) . ?
C17 C18 1.518(3) . ?
C19 C20 1.506(5) . ?
S21 C21 1.737(2) . ?
S21 C23 1.743(2) . ?
S22 C24 1.742(2) . ?
S22 C21 1.743(2) . ?
S23 C22 1.735(2) . ?
S23 C25 1.747(2) . ?
S24 C22 1.739(2) . ?
S24 C26 1.747(2) . ?
S25 C27B 1.726(13) . ?
S25 C23 1.741(2) . ?
S25 C27A 1.838(7) . ?
S26 C24 1.748(2) . ?
S26 C28A 1.766(4) . ?
S26 C28B 1.861(8) . ?
S27 C25 1.741(2) . ?
S27 C29A 1.774(8) . ?
S27 C29B 1.856(14) . ?
S28 C26 1.736(2) . ?
S28 C30B 1.773(8) . ?
S28 C30A 1.837(5) . ?
C21 C22 1.364(3) . ?
C23 C24 1.351(3) . ?
C25 C26 1.348(3) . ?
C27A C28A 1.510(9) . ?
C27B C28B 1.510(14) . ?
C29A C30A 1.504(10) . ?
C29B C30B 1.503(17) . ?
Fe1 O3 2.0066(17) 2_656 ?
Fe1 O3 2.0066(17) . ?
Fe1 O2 2.0072(17) . ?
Fe1 O2 2.0072(17) 2_656 ?
Fe1 O1 2.0153(18) 2_656 ?
Fe1 O1 2.0153(18) . ?
O1 C1 1.283(3) . ?
O2 C2 1.269(3) . ?
O3 C3 1.285(3) . ?
O4 C1 1.227(3) . ?
O5 C2 1.230(3) . ?
O6 C3 1.213(3) . ?
C1 C1 1.542(6) 2_656 ?
C2 C3 1.562(3) 2_656 ?
C3 C2 1.562(3) 2_656 ?
F31 C34 1.313(6) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
