#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:13:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205135.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_7205135
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, 0.17(C7 H5 N), 0.83(C6 H5 Br), H3 O'
_chemical_formula_sum            'C52.17 H40 Br0.83 Fe N0.17 O13 S32'
_chemical_formula_weight         2025.36
_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                 93.174(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2589(6)
_cell_length_b                   20.0680(10)
_cell_length_c                   35.450(2)
_cell_measurement_reflns_used    10407
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1622
_cell_measurement_theta_min      3.7433
_cell_volume                     7287.1(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 0.942
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            40850
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         32.30
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Scale3AbsPack program of CrysAlisPro software'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4101
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.083
_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     487
_refine_ls_number_reflns         12230
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0735P)²+1.8137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                8221
_reflns_number_total             12230
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0CE00095G.TXT
_cod_data_source_block
beta''-(BEDT-TTF)4H3O[Fe(C2O4)3](BN)0.17(BB)0.83-(XI)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7205135
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 0.42316(6) 0.21376(3) 0.508580(19) 0.04400(15) Uani 1 1 d . . .
S12 S 0.66485(6) 0.14359(3) 0.531251(18) 0.04131(14) Uani 1 1 d . . .
S13 S 0.53992(6) 0.24540(4) 0.427173(19) 0.04411(15) Uani 1 1 d . . .
S14 S 0.77928(6) 0.17410(3) 0.450805(18) 0.04254(15) Uani 1 1 d . . .
S15 S 0.29681(6) 0.19278(4) 0.57959(2) 0.05048(17) Uani 1 1 d . . .
S16 S 0.58861(6) 0.11089(4) 0.608114(19) 0.04756(16) Uani 1 1 d . . .
S17 S 0.61530(9) 0.27317(4) 0.35019(2) 0.0605(2) Uani 1 1 d . . .
S18 S 0.90629(7) 0.19303(4) 0.37922(2) 0.05365(18) Uani 1 1 d . . .
C11 C 0.5762(2) 0.18787(12) 0.49649(7) 0.0358(5) Uani 1 1 d . . .
C12 C 0.6260(2) 0.20104(12) 0.46229(7) 0.0352(5) Uani 1 1 d . . .
C13 C 0.4345(2) 0.17979(12) 0.55415(7) 0.0378(5) Uani 1 1 d . . .
C14 C 0.5466(2) 0.14766(12) 0.56465(7) 0.0365(5) Uani 1 1 d . . .
C15 C 0.6600(2) 0.23944(12) 0.39427(7) 0.0406(5) Uani 1 1 d . . .
C16 C 0.7713(2) 0.20769(12) 0.40547(7) 0.0398(5) Uani 1 1 d . . .
C17 C 0.3555(3) 0.17002(15) 0.62698(8) 0.0499(6) Uani 1 1 d . . .
H17A H 0.4094 0.2059 0.6375 0.060 Uiso 1 1 calc R . .
H17B H 0.2813 0.1653 0.6426 0.060 Uiso 1 1 calc R . .
C18 C 0.4339(3) 0.10612(13) 0.62902(8) 0.0465(6) Uani 1 1 d . . .
H18A H 0.3827 0.0711 0.6165 0.056 Uiso 1 1 calc R . .
H18B H 0.4485 0.0936 0.6553 0.056 Uiso 1 1 calc R . .
C19 C 0.7606(3) 0.2608(2) 0.32455(9) 0.0711(10) Uani 1 1 d . . .
H19A H 0.7369 0.2629 0.2977 0.085 Uiso 1 1 calc R . .
H19B H 0.8207 0.2971 0.3305 0.085 Uiso 1 1 calc R . .
C20 C 0.8298(4) 0.19592(19) 0.33287(9) 0.0700(9) Uani 1 1 d . . .
H20A H 0.8954 0.1892 0.3146 0.084 Uiso 1 1 calc R . .
H20B H 0.7674 0.1597 0.3300 0.084 Uiso 1 1 calc R . .
S21 S 0.02557(6) 0.08822(3) 0.519660(17) 0.04333(15) Uani 1 1 d . . .
S22 S 0.25843(6) 0.01183(3) 0.543985(18) 0.04181(15) Uani 1 1 d . . .
S23 S 0.14703(6) 0.11753(4) 0.440076(17) 0.04363(15) Uani 1 1 d . . .
S24 S 0.38245(6) 0.04252(3) 0.463775(18) 0.04106(14) Uani 1 1 d . . .
S25 S -0.10678(7) 0.07167(5) 0.58983(2) 0.0627(2) Uani 1 1 d . . .
S26 S 0.17278(6) -0.01633(4) 0.62074(2) 0.05064(18) Uani 1 1 d . . .
S27 S 0.24235(8) 0.15773(4) 0.36621(2) 0.05611(19) Uani 1 1 d . . .
S28 S 0.51846(6) 0.07213(3) 0.39411(2) 0.04601(16) Uani 1 1 d . . .
C21 C 0.1784(2) 0.05930(12) 0.50909(6) 0.0350(5) Uani 1 1 d . . .
C22 C 0.2311(2) 0.07235(12) 0.47533(6) 0.0354(5) Uani 1 1 d . . .
C23 C 0.0307(2) 0.05496(13) 0.56516(7) 0.0396(5) Uani 1 1 d . A .
C24 C 0.1378(2) 0.01992(12) 0.57657(7) 0.0372(5) Uani 1 1 d . A .
C25 C 0.2734(2) 0.11732(12) 0.40893(7) 0.0378(5) Uani 1 1 d . B .
C26 C 0.3821(2) 0.08318(12) 0.42031(7) 0.0373(5) Uani 1 1 d . B .
C27A C -0.0453(6) 0.0534(3) 0.63783(18) 0.0503(13) Uani 0.72 1 d P A 1
H27A H 0.0162 0.0878 0.6460 0.060 Uiso 0.72 1 calc PR A 1
H27B H -0.1175 0.0548 0.6544 0.060 Uiso 0.72 1 calc PR A 1
C28A C 0.0209(4) -0.0133(2) 0.64204(11) 0.0458(8) Uani 0.72 1 d P A 1
H28A H -0.0361 -0.0473 0.6307 0.055 Uiso 0.72 1 calc PR A 1
H28B H 0.0347 -0.0236 0.6687 0.055 Uiso 0.72 1 calc PR A 1
C27B C -0.0852(13) 0.0308(8) 0.6317(5) 0.049(4) Uani 0.28 1 d P A 2
H27C H -0.1401 0.0508 0.6501 0.059 Uiso 0.28 1 calc PR A 2
H27D H -0.1112 -0.0154 0.6284 0.059 Uiso 0.28 1 calc PR A 2
C28B C 0.0577(10) 0.0341(6) 0.6466(3) 0.050(2) Uani 0.28 1 d P A 2
H28C H 0.0626 0.0198 0.6728 0.060 Uiso 0.28 1 calc PR A 2
H28D H 0.0859 0.0802 0.6461 0.060 Uiso 0.28 1 calc PR A 2
C29A C 0.3587(5) 0.1263(3) 0.33567(14) 0.0517(11) Uani 0.73 1 d P B 1
H29A H 0.3148 0.1185 0.3111 0.062 Uiso 0.73 1 calc PR B 1
H29B H 0.4238 0.1606 0.3325 0.062 Uiso 0.73 1 calc PR B 1
C30A C 0.4281(5) 0.0634(2) 0.34783(12) 0.0502(9) Uani 0.73 1 d P B 1
H30A H 0.4888 0.0511 0.3290 0.060 Uiso 0.73 1 calc PR B 1
H30B H 0.3648 0.0277 0.3493 0.060 Uiso 0.73 1 calc PR B 1
C29B C 0.3336(14) 0.0959(7) 0.3389(4) 0.050(3) Uani 0.27 1 d PU B 2
H29C H 0.2980 0.0520 0.3433 0.060 Uiso 0.27 1 calc PR B 2
H29D H 0.3189 0.1056 0.3122 0.060 Uiso 0.27 1 calc PR B 2
C30B C 0.4803(12) 0.0941(6) 0.3484(3) 0.049(3) Uani 0.27 1 d P B 2
H30C H 0.5167 0.1377 0.3436 0.059 Uiso 0.27 1 calc PR B 2
H30D H 0.5200 0.0625 0.3318 0.059 Uiso 0.27 1 calc PR B 2
Fe1 Fe 0.5000 0.08181(2) 0.7500 0.03694(12) Uani 1 2 d S . .
O1 O 0.42733(19) 0.15903(9) 0.71919(5) 0.0498(4) Uani 1 1 d . . .
O2 O 0.39602(17) 0.01789(9) 0.71687(5) 0.0456(4) Uani 1 1 d . . .
O3 O 0.64986(17) 0.06550(9) 0.71702(5) 0.0453(4) Uani 1 1 d . . .
O4 O 0.4140(2) 0.26959(11) 0.71820(7) 0.0670(6) Uani 1 1 d . . .
O5 O 0.21650(19) -0.04419(11) 0.71481(6) 0.0590(5) Uani 1 1 d . . .
O6 O 0.8188(2) -0.00255(12) 0.71161(6) 0.0633(6) Uani 1 1 d . . .
C1 C 0.4540(3) 0.21698(13) 0.73191(8) 0.0466(6) Uani 1 1 d . . .
C2 C 0.2930(2) -0.00530(13) 0.73059(7) 0.0412(5) Uani 1 1 d . . .
C3 C 0.7299(2) 0.02061(13) 0.72886(7) 0.0417(5) Uani 1 1 d . . .
C31 C 0.0131(7) 0.26082(15) 0.7489(2) 0.0507(8) Uiso 0.413(2) 1 d PG . 1
C32 C -0.0815(6) 0.2229(2) 0.7655(2) 0.0507(8) Uiso 0.413(2) 1 d PG . 1
H32 H -0.1454 0.2436 0.7790 0.061 Uiso 0.413(2) 1 calc PR . 1
C33 C -0.0806(4) 0.1539(2) 0.76203(15) 0.0507(8) Uiso 0.413(2) 1 d PG . 1
H33 H -0.1440 0.1285 0.7731 0.061 Uiso 0.413(2) 1 calc PR . 1
C34 C 0.0148(5) 0.12284(15) 0.74193(15) 0.0507(8) Uiso 0.413(2) 1 d PG . 1
H34 H 0.0154 0.0767 0.7396 0.061 Uiso 0.413(2) 1 calc PR . 1
C35 C 0.1094(4) 0.1608(2) 0.72531(14) 0.0507(8) Uiso 0.413(2) 1 d PG . 1
H35 H 0.1733 0.1400 0.7119 0.061 Uiso 0.413(2) 1 calc PR . 1
C36 C 0.1086(5) 0.2298(2) 0.72880(19) 0.0507(8) Uiso 0.413(2) 1 d PG . 1
H36 H 0.1719 0.2552 0.7177 0.061 Uiso 0.413(2) 1 calc PR . 1
Br1 Br 0.0188(7) 0.35202(5) 0.7534(2) 0.0815(15) Uani 0.413(2) 1 d P . 1
C41 C 0.0000 0.2456(10) 0.7500 0.0507(8) Uiso 0.174(4) 2 d SPD . 2
C42 C 0.0939(15) 0.2113(9) 0.7304(5) 0.0507(8) Uiso 0.174(4) 1 d PD . 2
H42 H 0.1603 0.2344 0.7192 0.061 Uiso 0.174(4) 1 calc PR . 2
C43 C 0.0860(14) 0.1406(9) 0.7278(4) 0.0507(8) Uiso 0.174(4) 1 d PD . 2
H43 H 0.1376 0.1174 0.7115 0.061 Uiso 0.174(4) 1 calc PR . 2
C44 C 0.0000 0.1068(10) 0.7500 0.0507(8) Uiso 0.174(4) 2 d SPD . 2
H44 H 0.0000 0.0605 0.7500 0.061 Uiso 0.174(4) 2 calc SPR . 2
C45 C 0.0000 0.3257(18) 0.7500 0.0507(8) Uiso 0.174(4) 2 d SP . 2
N41 N 0.0000 0.3744(16) 0.7500 0.0507(8) Uiso 0.174(4) 2 d SP . 2
O51 O 0.0104(7) -0.09979(18) 0.75542(19) 0.0618(11) Uiso 0.50 1 d PD . .
H51A H 0.036(5) -0.1515(19) 0.760(2) 0.093 Uiso 0.50 1 d PD . .
H51B H 0.092(4) -0.069(3) 0.765(2) 0.093 Uiso 0.50 1 d PD . .
H51C H -0.071(6) -0.087(3) 0.772(2) 0.093 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'
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'
Br Br -0.2901 2.4595 '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'
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 95.54(11) . . ?
C11 S12 C14 95.80(11) . . ?
C12 S13 C15 95.41(11) . . ?
C12 S14 C16 95.69(11) . . ?
C13 S15 C17 101.85(12) . . ?
C14 S16 C18 101.95(12) . . ?
C15 S17 C19 102.40(14) . . ?
C16 S18 C20 99.50(14) . . ?
C12 C11 S11 123.40(18) . . ?
C12 C11 S12 121.46(18) . . ?
S11 C11 S12 115.14(13) . . ?
C11 C12 S14 122.45(18) . . ?
C11 C12 S13 122.41(17) . . ?
S14 C12 S13 115.14(13) . . ?
C14 C13 S15 129.2(2) . . ?
C14 C13 S11 116.87(17) . . ?
S15 C13 S11 113.94(13) . . ?
C13 C14 S16 127.67(18) . . ?
C13 C14 S12 116.64(18) . . ?
S16 C14 S12 115.68(13) . . ?
C16 C15 S17 128.7(2) . . ?
C16 C15 S13 116.92(19) . . ?
S17 C15 S13 114.35(14) . . ?
C15 C16 S18 127.6(2) . . ?
C15 C16 S14 116.81(18) . . ?
S18 C16 S14 115.54(14) . . ?
C18 C17 S15 114.0(2) . . ?
C17 C18 S16 114.56(19) . . ?
C20 C19 S17 114.5(2) . . ?
C19 C20 S18 112.8(2) . . ?
C21 S21 C23 95.20(11) . . ?
C21 S22 C24 95.52(11) . . ?
C22 S23 C25 95.57(11) . . ?
C22 S24 C26 95.10(11) . . ?
C27B S25 C23 106.1(6) . . ?
C23 S25 C27A 100.6(2) . . ?
C24 S26 C28A 103.09(14) . . ?
C24 S26 C28B 96.4(3) . . ?
C25 S27 C29A 105.67(18) . . ?
C25 S27 C29B 94.0(5) . . ?
C30B S28 C26 109.0(4) . . ?
C26 S28 C30A 96.19(16) . . ?
C22 C21 S22 122.45(18) . . ?
C22 C21 S21 122.17(18) . . ?
S22 C21 S21 115.37(13) . . ?
C21 C22 S24 122.95(18) . . ?
C21 C22 S23 121.76(18) . . ?
S24 C22 S23 115.24(13) . . ?
C24 C23 S25 128.48(19) . . ?
C24 C23 S21 117.38(18) . . ?
S25 C23 S21 114.14(13) . . ?
C23 C24 S26 127.63(18) . . ?
C23 C24 S22 116.47(18) . . ?
S26 C24 S22 115.87(13) . . ?
C26 C25 S27 127.41(18) . . ?
C26 C25 S23 116.17(18) . . ?
S27 C25 S23 116.36(13) . . ?
C25 C26 S28 125.54(19) . . ?
C25 C26 S24 117.56(17) . . ?
S28 C26 S24 116.79(14) . . ?
C28A C27A S25 113.8(4) . . ?
C27A C28A S26 113.0(3) . . ?
C28B C27B S25 110.8(9) . . ?
C27B C28B S26 115.8(9) . . ?
C30A C29A S27 116.7(3) . . ?
C29A C30A S28 112.5(3) . . ?
C30B C29B S27 114.9(8) . . ?
C29B C30B S28 112.8(8) . . ?
O2 Fe1 O2 100.50(11) . 2_656 ?
O2 Fe1 O3 87.38(7) . . ?
O2 Fe1 O3 80.64(7) 2_656 . ?
O2 Fe1 O3 80.64(7) . 2_656 ?
O2 Fe1 O3 87.38(7) 2_656 2_656 ?
O3 Fe1 O3 161.25(11) . 2_656 ?
O2 Fe1 O1 167.95(8) . 2_656 ?
O2 Fe1 O1 90.32(8) 2_656 2_656 ?
O3 Fe1 O1 99.70(8) . 2_656 ?
O3 Fe1 O1 94.71(8) 2_656 2_656 ?
O2 Fe1 O1 90.32(8) . . ?
O2 Fe1 O1 167.95(8) 2_656 . ?
O3 Fe1 O1 94.71(8) . . ?
O3 Fe1 O1 99.70(8) 2_656 . ?
O1 Fe1 O1 79.46(11) 2_656 . ?
C1 O1 Fe1 116.46(18) . . ?
C2 O2 Fe1 115.79(16) . . ?
C3 O3 Fe1 115.06(16) . . ?
O4 C1 O1 126.0(3) . . ?
O4 C1 C1 120.26(18) . 2_656 ?
O1 C1 C1 113.73(15) . 2_656 ?
O5 C2 O2 125.7(2) . . ?
O5 C2 C3 120.7(2) . 2_656 ?
O2 C2 C3 113.6(2) . 2_656 ?
O6 C3 O3 126.2(3) . . ?
O6 C3 C2 119.4(2) . 2_656 ?
O3 C3 C2 114.3(2) . 2_656 ?
C32 C31 C36 120.0 . . ?
C32 C31 Br1 121.8(4) . . ?
C36 C31 Br1 118.1(4) . . ?
C33 C32 C31 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
C42 C41 C42 121.1(14) 2_556 . ?
C42 C41 C45 119.4(7) 2_556 . ?
C42 C41 C45 119.4(7) . . ?
C41 C42 C43 118.9(8) . . ?
C44 C43 C42 119.0(8) . . ?
C43 C44 C43 121.6(15) . 2_556 ?
N41 C45 C41 180.000(16) . . ?
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 1.730(2) . ?
S11 C13 1.751(3) . ?
S12 C11 1.735(2) . ?
S12 C14 1.744(2) . ?
S13 C12 1.732(2) . ?
S13 C15 1.747(3) . ?
S14 C12 1.733(2) . ?
S14 C16 1.740(3) . ?
S15 C13 1.738(2) . ?
S15 C17 1.811(3) . ?
S16 C14 1.741(2) . ?
S16 C18 1.791(3) . ?
S17 C15 1.741(3) . ?
S17 C19 1.805(4) . ?
S18 C16 1.736(2) . ?
S18 C20 1.782(4) . ?
C11 C12 1.367(3) . ?
C13 C14 1.352(3) . ?
C15 C16 1.348(3) . ?
C17 C18 1.513(4) . ?
C19 C20 1.505(5) . ?
S21 C21 1.732(2) . ?
S21 C23 1.744(2) . ?
S22 C21 1.732(2) . ?
S22 C24 1.747(2) . ?
S23 C22 1.735(2) . ?
S23 C25 1.749(2) . ?
S24 C22 1.734(2) . ?
S24 C26 1.743(2) . ?
S25 C27B 1.701(16) . ?
S25 C23 1.733(2) . ?
S25 C27A 1.819(6) . ?
S26 C24 1.746(2) . ?
S26 C28A 1.769(4) . ?
S26 C28B 1.837(11) . ?
S27 C25 1.732(2) . ?
S27 C29A 1.771(5) . ?
S27 C29B 1.858(13) . ?
S28 C30B 1.705(11) . ?
S28 C26 1.736(2) . ?
S28 C30A 1.848(5) . ?
C21 C22 1.366(3) . ?
C23 C24 1.347(3) . ?
C25 C26 1.351(3) . ?
C27A C28A 1.505(8) . ?
C27B C28B 1.531(16) . ?
C29A C30A 1.501(7) . ?
C29B C30B 1.524(19) . ?
Fe1 O2 2.0060(18) . ?
Fe1 O2 2.0060(18) 2_656 ?
Fe1 O3 2.0091(17) . ?
Fe1 O3 2.0091(17) 2_656 ?
Fe1 O1 2.0149(19) 2_656 ?
Fe1 O1 2.0149(19) . ?
O1 C1 1.271(3) . ?
O2 C2 1.276(3) . ?
O3 C3 1.274(3) . ?
O4 C1 1.223(3) . ?
O5 C2 1.220(3) . ?
O6 C3 1.217(3) . ?
C1 C1 1.550(6) 2_656 ?
C2 C3 1.559(4) 2_656 ?
C3 C2 1.559(4) 2_656 ?
C31 C31 0.285(13) 2_556 ?
C31 C32 1.171(7) 2_556 ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 C36 1.638(9) 2_556 ?
C31 Br1 1.838(3) . ?
C31 Br1 1.860(3) 2_556 ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
Br1 Br1 0.444(14) 2_556 ?
Br1 C31 1.860(3) 2_556 ?
C41 C42 1.400(14) 2_556 ?
C41 C42 1.400(14) . ?
C41 C45 1.61(4) . ?
C42 C43 1.42(2) . ?
C43 C44 1.391(14) . ?
C44 C43 1.391(14) 2_556 ?
C45 N41 0.98(6) . ?
