#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205131.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_7205131
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, 0.40(C7 H5 N), 0.60(C6 H5 F), H3 O'
_chemical_formula_sum            'C52.4 H40 F0.6 Fe N0.4 O13 S32'
_chemical_formula_weight         1976.42
_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                 92.496(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2794(6)
_cell_length_b                   20.0190(10)
_cell_length_c                   35.255(2)
_cell_measurement_reflns_used    11972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9236
_cell_measurement_theta_min      3.7618
_cell_volume                     7248.0(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 0.896
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            40145
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.68
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Scale3AbsPack program of CrysAlisPro software'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4018
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         9209
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0514P)²+14.7849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                7130
_reflns_number_total             9209
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0CE00095G.TXT
_cod_data_source_block
beta''-(BEDT-TTF)4H3O[Fe(C2O4)3](BN)0.40(FB)0.60-(IX)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C52.40 H40 F0.60 Fe N0.40 O13 S32'
_cod_database_code               7205131
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 0.42261(6) 0.21453(4) 0.508719(19) 0.04152(16) Uani 1 1 d . . .
S12 S 0.66304(6) 0.14339(3) 0.531303(18) 0.03892(15) Uani 1 1 d . . .
S13 S 0.54173(6) 0.24610(4) 0.426906(19) 0.04181(16) Uani 1 1 d . . .
S14 S 0.77974(6) 0.17404(3) 0.450442(19) 0.04028(15) Uani 1 1 d . . .
S15 S 0.29462(7) 0.19374(4) 0.58021(2) 0.04827(18) Uani 1 1 d . . .
S16 S 0.58485(7) 0.11081(4) 0.60852(2) 0.04500(17) Uani 1 1 d . . .
S17 S 0.62006(9) 0.27516(5) 0.34990(2) 0.0595(2) Uani 1 1 d . . .
S18 S 0.90864(8) 0.19353(4) 0.37846(2) 0.0529(2) Uani 1 1 d . . .
C11 C 0.5762(2) 0.18814(12) 0.49648(7) 0.0338(5) Uani 1 1 d . . .
C12 C 0.6261(2) 0.20136(12) 0.46221(7) 0.0338(5) Uani 1 1 d . . .
C13 C 0.4328(2) 0.18049(13) 0.55438(7) 0.0353(5) Uani 1 1 d . . .
C14 C 0.5440(2) 0.14806(12) 0.56491(7) 0.0340(5) Uani 1 1 d . . .
C15 C 0.6628(3) 0.24038(13) 0.39402(7) 0.0375(5) Uani 1 1 d . . .
C16 C 0.7728(3) 0.20830(12) 0.40500(7) 0.0369(5) Uani 1 1 d . . .
C17 C 0.3518(3) 0.17009(15) 0.62754(8) 0.0462(7) Uani 1 1 d . . .
H17A H 0.4057 0.2058 0.6382 0.055 Uiso 1 1 calc R . .
H17B H 0.2774 0.1653 0.6433 0.055 Uiso 1 1 calc R . .
C18 C 0.4292(3) 0.10602(14) 0.62925(8) 0.0437(6) Uani 1 1 d . . .
H18A H 0.3785 0.0713 0.6164 0.052 Uiso 1 1 calc R . .
H18B H 0.4420 0.0928 0.6556 0.052 Uiso 1 1 calc R . .
C19 C 0.7645(4) 0.2616(2) 0.32371(9) 0.0716(11) Uani 1 1 d . . .
H19A H 0.7411 0.2637 0.2968 0.086 Uiso 1 1 calc R . .
H19B H 0.8254 0.2976 0.3294 0.086 Uiso 1 1 calc R . .
C20 C 0.8321(4) 0.19623(19) 0.33195(10) 0.0693(10) Uani 1 1 d . . .
H20A H 0.8973 0.1890 0.3133 0.083 Uiso 1 1 calc R . .
H20B H 0.7690 0.1603 0.3294 0.083 Uiso 1 1 calc R . .
S21 S 0.02568(6) 0.08871(4) 0.518964(18) 0.04101(16) Uani 1 1 d . . .
S22 S 0.25866(6) 0.01271(3) 0.543447(18) 0.03921(15) Uani 1 1 d . . .
S23 S 0.14981(6) 0.11803(4) 0.438795(18) 0.04072(16) Uani 1 1 d . . .
S24 S 0.38500(6) 0.04363(3) 0.462894(18) 0.03898(15) Uani 1 1 d . . .
S25 S -0.10973(7) 0.07033(5) 0.58929(2) 0.0571(2) Uani 1 1 d . . .
S26 S 0.16941(7) -0.01719(4) 0.62013(2) 0.04907(19) Uani 1 1 d . . .
S27 S 0.24690(8) 0.15674(4) 0.36410(2) 0.0536(2) Uani 1 1 d . . .
S28 S 0.52311(7) 0.07220(4) 0.39295(2) 0.04483(17) Uani 1 1 d . . .
C21 C 0.1792(2) 0.06017(12) 0.50830(7) 0.0337(5) Uani 1 1 d . . .
C22 C 0.2326(2) 0.07309(12) 0.47423(7) 0.0332(5) Uani 1 1 d . . .
C23 C 0.0292(2) 0.05433(13) 0.56434(7) 0.0363(5) Uani 1 1 d . A .
C24 C 0.1361(2) 0.01965(13) 0.57593(7) 0.0348(5) Uani 1 1 d . A .
C25 C 0.2767(3) 0.11730(12) 0.40754(7) 0.0359(5) Uani 1 1 d . B .
C26 C 0.3854(2) 0.08371(12) 0.41898(7) 0.0344(5) Uani 1 1 d . B .
C27A C -0.0462(8) 0.0541(4) 0.6379(2) 0.0495(16) Uani 0.65 1 d P A 1
H27A H 0.0160 0.0887 0.6452 0.059 Uiso 0.65 1 calc PR A 1
H27B H -0.1174 0.0566 0.6550 0.059 Uiso 0.65 1 calc PR A 1
C28A C 0.0191(4) -0.0130(2) 0.64243(12) 0.0420(9) Uani 0.65 1 d P A 1
H28A H -0.0386 -0.0471 0.6318 0.050 Uiso 0.65 1 calc PR A 1
H28B H 0.0335 -0.0225 0.6693 0.050 Uiso 0.65 1 calc PR A 1
C27B C -0.0861(13) 0.0309(8) 0.6314(4) 0.049(3) Uani 0.35 1 d P A 2
H27C H -0.1425 0.0508 0.6497 0.059 Uiso 0.35 1 calc PR A 2
H27D H -0.1110 -0.0156 0.6284 0.059 Uiso 0.35 1 calc PR A 2
C28B C 0.0536(9) 0.0342(6) 0.6471(2) 0.053(2) Uani 0.35 1 d P A 2
H28C H 0.0564 0.0193 0.6733 0.063 Uiso 0.35 1 calc PR A 2
H28D H 0.0822 0.0804 0.6469 0.063 Uiso 0.35 1 calc PR A 2
C29A C 0.3677(7) 0.1254(3) 0.33387(19) 0.0474(14) Uani 0.65 1 d P B 1
H29A H 0.3269 0.1176 0.3089 0.057 Uiso 0.65 1 calc PR B 1
H29B H 0.4330 0.1599 0.3311 0.057 Uiso 0.65 1 calc PR B 1
C30A C 0.4357(6) 0.0622(3) 0.34671(14) 0.0483(11) Uani 0.65 1 d P B 1
H30A H 0.4970 0.0491 0.3279 0.058 Uiso 0.65 1 calc PR B 1
H30B H 0.3719 0.0267 0.3485 0.058 Uiso 0.65 1 calc PR B 1
C29B C 0.3404(14) 0.0977(7) 0.3355(4) 0.053(3) Uani 0.35 1 d P B 2
H29C H 0.3061 0.0530 0.3387 0.064 Uiso 0.35 1 calc PR B 2
H29D H 0.3287 0.1095 0.3089 0.064 Uiso 0.35 1 calc PR B 2
C30B C 0.4834(11) 0.0975(6) 0.3464(3) 0.055(2) Uani 0.35 1 d P B 2
H30C H 0.5171 0.1423 0.3429 0.066 Uiso 0.35 1 calc PR B 2
H30D H 0.5272 0.0682 0.3292 0.066 Uiso 0.35 1 calc PR B 2
Fe1 Fe 0.5000 0.08266(3) 0.7500 0.04077(14) Uani 1 2 d S . .
O1 O 0.4276(2) 0.15987(11) 0.71906(6) 0.0540(5) Uani 1 1 d . . .
O2 O 0.3978(2) 0.01875(11) 0.71659(5) 0.0493(5) Uani 1 1 d . . .
O3 O 0.6519(2) 0.06668(10) 0.71736(5) 0.0489(5) Uani 1 1 d . . .
O4 O 0.4121(3) 0.27080(12) 0.71901(8) 0.0718(7) Uani 1 1 d . . .
O5 O 0.2227(2) -0.04657(13) 0.71499(7) 0.0650(6) Uani 1 1 d . . .
O6 O 0.8230(2) -0.00102(13) 0.71247(7) 0.0689(7) Uani 1 1 d . . .
C1 C 0.4535(3) 0.21812(16) 0.73216(9) 0.0512(7) Uani 1 1 d . . .
C2 C 0.2958(3) -0.00564(15) 0.73036(8) 0.0446(6) Uani 1 1 d . . .
C3 C 0.7315(3) 0.02149(15) 0.72934(8) 0.0467(7) Uani 1 1 d . . .
C41 C 0.0000 0.2492(7) 0.7500 0.0800(12) Uiso 0.400(10) 2 d SPD . 1
C42 C 0.0915(10) 0.2151(6) 0.7312(3) 0.0800(12) Uiso 0.400(10) 1 d PD . 1
H42 H 0.1555 0.2381 0.7187 0.096 Uiso 0.400(10) 1 calc PR . 1
C43 C 0.0896(9) 0.1486(6) 0.7307(3) 0.0800(12) Uiso 0.400(10) 1 d PD . 1
H43 H 0.1503 0.1252 0.7171 0.096 Uiso 0.400(10) 1 calc PR . 1
C44 C 0.0000 0.1149(7) 0.7500 0.0800(12) Uiso 0.400(10) 2 d SPD . 1
H44 H 0.0000 0.0684 0.7500 0.096 Uiso 0.400(10) 2 calc SPR . 1
C45 C 0.0000 0.3195(7) 0.7500 0.0800(12) Uiso 0.400(10) 2 d SPD . 1
N41 N 0.0000 0.3828(7) 0.7500 0.0800(12) Uiso 0.400(10) 2 d SP . 1
F31 F 0.0337(7) 0.3374(4) 0.7529(3) 0.0800(12) Uiso 0.300(5) 1 d PD . 2
C31 C 0.0198(10) 0.2724(4) 0.7487(3) 0.0800(12) Uiso 0.300(5) 1 d PGD . 2
C32 C -0.0783(9) 0.2364(5) 0.7654(3) 0.0800(12) Uiso 0.300(5) 1 d PGD . 2
H32 H -0.1410 0.2586 0.7788 0.096 Uiso 0.300(5) 1 calc PR . 2
C33 C -0.0826(10) 0.1673(5) 0.7619(3) 0.0800(12) Uiso 0.300(5) 1 d PGD . 2
H33 H -0.1483 0.1432 0.7730 0.096 Uiso 0.300(5) 1 calc PR . 2
C34 C 0.0112(11) 0.1342(4) 0.7418(3) 0.0800(12) Uiso 0.300(5) 1 d PGD . 2
H34 H 0.0083 0.0879 0.7394 0.096 Uiso 0.300(5) 1 calc PR . 2
C35 C 0.1093(10) 0.1702(5) 0.7251(3) 0.0800(12) Uiso 0.300(5) 1 d PGD . 2
H35 H 0.1720 0.1480 0.7117 0.096 Uiso 0.300(5) 1 calc PR . 2
C36 C 0.1136(9) 0.2393(5) 0.7286(3) 0.0800(12) Uiso 0.300(5) 1 d PGD . 2
H36 H 0.1792 0.2634 0.7175 0.096 Uiso 0.300(5) 1 calc PR . 2
O51 O 0.0100(8) -0.09769(18) 0.75530(19) 0.0606(12) Uiso 0.50 1 d PD C 2
H51A H 0.044(5) -0.153(2) 0.764(2) 0.091 Uiso 0.50 1 d PD D 2
H51B H 0.091(5) -0.055(2) 0.762(2) 0.091 Uiso 0.50 1 d PD E 2
H51C H -0.097(5) -0.082(2) 0.765(2) 0.091 Uiso 0.50 1 d PD F 2
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'
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 95.25(12) . . ?
C11 S12 C14 95.65(12) . . ?
C12 S13 C15 95.42(12) . . ?
C12 S14 C16 95.42(12) . . ?
C13 S15 C17 101.70(13) . . ?
C14 S16 C18 101.41(13) . . ?
C15 S17 C19 102.43(16) . . ?
C16 S18 C20 99.01(15) . . ?
C12 C11 S12 121.8(2) . . ?
C12 C11 S11 123.0(2) . . ?
S12 C11 S11 115.24(14) . . ?
C11 C12 S13 122.8(2) . . ?
C11 C12 S14 122.20(19) . . ?
S13 C12 S14 114.96(14) . . ?
C14 C13 S15 129.0(2) . . ?
C14 C13 S11 117.15(19) . . ?
S15 C13 S11 113.88(14) . . ?
C13 C14 S12 116.69(19) . . ?
C13 C14 S16 127.98(19) . . ?
S12 C14 S16 115.32(14) . . ?
C16 C15 S13 117.17(19) . . ?
C16 C15 S17 128.7(2) . . ?
S13 C15 S17 114.08(15) . . ?
C15 C16 S18 127.7(2) . . ?
C15 C16 S14 117.01(19) . . ?
S18 C16 S14 115.23(15) . . ?
C18 C17 S15 114.1(2) . . ?
C17 C18 S16 114.64(19) . . ?
C20 C19 S17 114.6(2) . . ?
C19 C20 S18 112.6(2) . . ?
C21 S21 C23 94.96(12) . . ?
C21 S22 C24 95.40(12) . . ?
C22 S23 C25 95.39(12) . . ?
C22 S24 C26 94.87(12) . . ?
C27B S25 C23 105.6(5) . . ?
C23 S25 C27A 100.0(3) . . ?
C24 S26 C28A 103.66(16) . . ?
C24 S26 C28B 96.7(3) . . ?
C25 S27 C29A 105.4(2) . . ?
C25 S27 C29B 96.5(5) . . ?
C26 S28 C30B 107.2(3) . . ?
C26 S28 C30A 96.02(19) . . ?
C22 C21 S21 122.15(19) . . ?
C22 C21 S22 122.4(2) . . ?
S21 C21 S22 115.44(14) . . ?
C21 C22 S23 121.90(19) . . ?
C21 C22 S24 122.60(19) . . ?
S23 C22 S24 115.46(14) . . ?
C24 C23 S25 128.2(2) . . ?
C24 C23 S21 117.78(19) . . ?
S25 C23 S21 114.05(14) . . ?
C23 C24 S26 127.9(2) . . ?
C23 C24 S22 116.39(19) . . ?
S26 C24 S22 115.70(14) . . ?
C26 C25 S27 126.95(19) . . ?
C26 C25 S23 116.57(19) . . ?
S27 C25 S23 116.41(14) . . ?
C25 C26 S28 126.3(2) . . ?
C25 C26 S24 117.43(19) . . ?
S28 C26 S24 116.20(14) . . ?
C28A C27A S25 113.3(5) . . ?
C27A C28A S26 112.9(4) . . ?
C28B C27B S25 113.4(9) . . ?
C27B C28B S26 113.9(8) . . ?
C30A C29A S27 116.2(4) . . ?
C29A C30A S28 112.2(4) . . ?
C30B C29B S27 112.8(8) . . ?
C29B C30B S28 115.2(8) . . ?
O3 Fe1 O3 161.65(12) . 2_656 ?
O3 Fe1 O2 87.84(8) . . ?
O3 Fe1 O2 80.46(8) 2_656 . ?
O3 Fe1 O2 80.46(8) . 2_656 ?
O3 Fe1 O2 87.84(8) 2_656 2_656 ?
O2 Fe1 O2 100.69(13) . 2_656 ?
O3 Fe1 O1 98.89(9) . 2_656 ?
O3 Fe1 O1 95.17(9) 2_656 2_656 ?
O2 Fe1 O1 168.23(9) . 2_656 ?
O2 Fe1 O1 90.00(9) 2_656 2_656 ?
O3 Fe1 O1 95.17(9) . . ?
O3 Fe1 O1 98.90(9) 2_656 . ?
O2 Fe1 O1 90.00(9) . . ?
O2 Fe1 O1 168.23(9) 2_656 . ?
O1 Fe1 O1 79.83(13) 2_656 . ?
C1 O1 Fe1 116.0(2) . . ?
C2 O2 Fe1 116.13(18) . . ?
C3 O3 Fe1 115.24(17) . . ?
O4 C1 O1 126.0(3) . . ?
O4 C1 C1 120.1(2) . 2_656 ?
O1 C1 C1 113.94(17) . 2_656 ?
O5 C2 O2 126.1(3) . . ?
O5 C2 C3 120.4(3) . 2_656 ?
O2 C2 C3 113.5(3) . 2_656 ?
O6 C3 O3 126.6(3) . . ?
O6 C3 C2 119.3(3) . 2_656 ?
O3 C3 C2 114.2(2) . 2_656 ?
C42 C41 C42 119.7(10) 2_556 . ?
C42 C41 C45 120.2(5) 2_556 . ?
C42 C41 C45 120.2(5) . . ?
C43 C42 C41 119.9(5) . . ?
C42 C43 C44 120.3(5) . . ?
C43 C44 C43 120.0(10) . 2_556 ?
N41 C45 C41 180.000(9) . . ?
F31 C31 C32 122.9(6) . . ?
F31 C31 C36 117.0(6) . . ?
C32 C31 C36 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
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 1.737(3) . ?
S11 C13 1.747(3) . ?
S12 C11 1.736(2) . ?
S12 C14 1.742(2) . ?
S13 C12 1.735(2) . ?
S13 C15 1.742(3) . ?
S14 C12 1.739(2) . ?
S14 C16 1.741(3) . ?
S15 C13 1.741(3) . ?
S15 C17 1.808(3) . ?
S16 C14 1.743(3) . ?
S16 C18 1.790(3) . ?
S17 C15 1.743(3) . ?
S17 C19 1.803(4) . ?
S18 C16 1.740(3) . ?
S18 C20 1.789(4) . ?
C11 C12 1.359(3) . ?
C13 C14 1.352(3) . ?
C15 C16 1.342(4) . ?
C17 C18 1.509(4) . ?
C19 C20 1.504(6) . ?
S21 C21 1.735(3) . ?
S21 C23 1.740(3) . ?
S22 C21 1.737(2) . ?
S22 C24 1.744(2) . ?
S23 C22 1.732(2) . ?
S23 C25 1.744(2) . ?
S24 C22 1.737(2) . ?
S24 C26 1.744(3) . ?
S25 C27B 1.691(14) . ?
S25 C23 1.739(3) . ?
S25 C27A 1.837(8) . ?
S26 C24 1.744(2) . ?
S26 C28A 1.766(4) . ?
S26 C28B 1.865(9) . ?
S27 C25 1.738(3) . ?
S27 C29A 1.785(7) . ?
S27 C29B 1.850(14) . ?
S28 C26 1.736(2) . ?
S28 C30B 1.749(10) . ?
S28 C30A 1.838(5) . ?
C21 C22 1.367(3) . ?
C23 C24 1.349(3) . ?
C25 C26 1.350(3) . ?
C27A C28A 1.506(9) . ?
C27B C28B 1.517(15) . ?
C29A C30A 1.507(9) . ?
C29B C30B 1.503(18) . ?
Fe1 O3 2.005(2) . ?
Fe1 O3 2.005(2) 2_656 ?
Fe1 O2 2.005(2) . ?
Fe1 O2 2.005(2) 2_656 ?
Fe1 O1 2.016(2) 2_656 ?
Fe1 O1 2.016(2) . ?
O1 C1 1.278(4) . ?
O2 C2 1.272(3) . ?
O3 C3 1.279(4) . ?
O4 C1 1.221(4) . ?
O5 C2 1.222(4) . ?
O6 C3 1.221(3) . ?
C1 C1 1.546(7) 2_656 ?
C2 C3 1.558(4) 2_656 ?
C3 C2 1.558(4) 2_656 ?
C41 C42 1.358(9) 2_556 ?
C41 C42 1.358(9) . ?
C41 C45 1.408(5) . ?
C42 C43 1.332(14) . ?
C43 C44 1.348(9) . ?
C44 C43 1.348(9) 2_556 ?
C45 N41 1.27(2) . ?
F31 C31 1.316(11) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
