#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:13:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205129.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_7205129
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 Cl, H3 O'
_chemical_formula_sum            'C52 H40 Cl Fe O13 S32'
_chemical_formula_weight         1990.06
_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                 93.093(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2854(4)
_cell_length_b                   20.0124(10)
_cell_length_c                   35.3666(15)
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    16274
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.7637
_cell_measurement_theta_min      3.7518
_cell_volume                     7269.1(6)
_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 0.882
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            29344
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Scale3AbsPack program of CrysAlisPro software'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4044
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9013
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0422P)²+13.3483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                7261
_reflns_number_total             9013
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0CE00095G.TXT
_cod_data_source_block           beta''-(BEDT-TTF)4H3O[Fe(C2O4)3]CB-(III)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7205129
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 0.42294(6) 0.21401(3) 0.508618(16) 0.03727(13) Uani 1 1 d . . .
S12 S 0.66452(5) 0.14341(3) 0.531275(16) 0.03449(13) Uani 1 1 d . . .
S13 S 0.54014(6) 0.24576(3) 0.427054(16) 0.03737(14) Uani 1 1 d . . .
S14 S 0.77923(6) 0.17412(3) 0.450719(16) 0.03591(13) Uani 1 1 d . . .
S15 S 0.29654(6) 0.19322(4) 0.579846(19) 0.04361(15) Uani 1 1 d . . .
S16 S 0.58822(6) 0.11086(3) 0.608307(17) 0.04053(15) Uani 1 1 d . . .
S17 S 0.61614(8) 0.27392(4) 0.350124(18) 0.05430(19) Uani 1 1 d . . .
S18 S 0.90682(7) 0.19336(3) 0.37906(2) 0.04744(16) Uani 1 1 d . . .
C11 C 0.5764(2) 0.18794(11) 0.49651(6) 0.0298(4) Uani 1 1 d . . .
C12 C 0.6258(2) 0.20131(11) 0.46232(6) 0.0298(4) Uani 1 1 d . . .
C13 C 0.4346(2) 0.17994(11) 0.55426(6) 0.0314(4) Uani 1 1 d . . .
C14 C 0.5458(2) 0.14762(11) 0.56480(6) 0.0302(4) Uani 1 1 d . . .
C15 C 0.6607(2) 0.23977(11) 0.39416(6) 0.0342(5) Uani 1 1 d . . .
C16 C 0.7708(2) 0.20798(11) 0.40532(6) 0.0333(5) Uani 1 1 d . . .
C17 C 0.3551(3) 0.17002(13) 0.62719(7) 0.0417(6) Uani 1 1 d . . .
H17A H 0.4091 0.2059 0.6377 0.050 Uiso 1 1 calc R . .
H17B H 0.2811 0.1653 0.6429 0.050 Uiso 1 1 calc R . .
C18 C 0.4327(2) 0.10590(13) 0.62908(7) 0.0398(5) Uani 1 1 d . . .
H18A H 0.3817 0.0710 0.6163 0.048 Uiso 1 1 calc R . .
H18B H 0.4465 0.0929 0.6554 0.048 Uiso 1 1 calc R . .
C19 C 0.7610(3) 0.26134(19) 0.32428(8) 0.0676(10) Uani 1 1 d . . .
H19A H 0.7373 0.2634 0.2974 0.081 Uiso 1 1 calc R . .
H19B H 0.8211 0.2977 0.3302 0.081 Uiso 1 1 calc R . .
C20 C 0.8299(3) 0.19617(18) 0.33265(8) 0.0636(9) Uani 1 1 d . . .
H20A H 0.8950 0.1893 0.3142 0.076 Uiso 1 1 calc R . .
H20B H 0.7674 0.1599 0.3300 0.076 Uiso 1 1 calc R . .
S21 S 0.02578(5) 0.08841(3) 0.519487(15) 0.03655(14) Uani 1 1 d . . .
S22 S 0.25889(5) 0.01206(3) 0.543879(15) 0.03479(13) Uani 1 1 d . . .
S23 S 0.14757(5) 0.11765(3) 0.439626(15) 0.03627(14) Uani 1 1 d . . .
S24 S 0.38320(5) 0.04276(3) 0.463484(16) 0.03438(13) Uani 1 1 d . . .
S25 S -0.10733(7) 0.07133(4) 0.589708(19) 0.0537(2) Uani 1 1 d . . .
S26 S 0.17246(6) -0.01661(4) 0.620641(18) 0.04344(16) Uani 1 1 d . . .
S27 S 0.24339(7) 0.15737(4) 0.365468(18) 0.04866(17) Uani 1 1 d . . .
S28 S 0.51977(6) 0.07217(3) 0.393818(18) 0.03920(14) Uani 1 1 d . . .
C21 C 0.1791(2) 0.05967(11) 0.50888(6) 0.0292(4) Uani 1 1 d . . .
C22 C 0.2314(2) 0.07240(11) 0.47498(6) 0.0289(4) Uani 1 1 d . . .
C23 C 0.0305(2) 0.05470(12) 0.56491(6) 0.0323(5) Uani 1 1 d . A .
C24 C 0.1377(2) 0.01988(11) 0.57651(6) 0.0295(4) Uani 1 1 d . A .
C25 C 0.2743(2) 0.11732(11) 0.40860(6) 0.0315(5) Uani 1 1 d . B .
C26 C 0.3829(2) 0.08338(11) 0.41994(6) 0.0300(4) Uani 1 1 d . B .
C27A C -0.0449(6) 0.0534(3) 0.63802(17) 0.0432(13) Uani 0.68 1 d P A 1
H27A H 0.0164 0.0881 0.6460 0.052 Uiso 0.68 1 calc PR A 1
H27B H -0.1167 0.0549 0.6547 0.052 Uiso 0.68 1 calc PR A 1
C28A C 0.0211(3) -0.0132(2) 0.64223(10) 0.0391(8) Uani 0.68 1 d P A 1
H28A H -0.0359 -0.0473 0.6311 0.047 Uiso 0.68 1 calc PR A 1
H28B H 0.0352 -0.0232 0.6690 0.047 Uiso 0.68 1 calc PR A 1
C27B C -0.0845(12) 0.0307(7) 0.6317(4) 0.045(3) Uani 0.32 1 d P A 2
H27C H -0.1408 0.0500 0.6499 0.055 Uiso 0.32 1 calc PR A 2
H27D H -0.1087 -0.0159 0.6284 0.055 Uiso 0.32 1 calc PR A 2
C28B C 0.0570(9) 0.0348(5) 0.6474(2) 0.0463(19) Uani 0.32 1 d P A 2
H28C H 0.0612 0.0203 0.6736 0.056 Uiso 0.32 1 calc PR A 2
H28D H 0.0848 0.0811 0.6469 0.056 Uiso 0.32 1 calc PR A 2
C29A C 0.3596(6) 0.1258(3) 0.33477(16) 0.0454(12) Uani 0.68 1 d P B 1
H29A H 0.3156 0.1171 0.3103 0.054 Uiso 0.68 1 calc PR B 1
H29B H 0.4237 0.1605 0.3311 0.054 Uiso 0.68 1 calc PR B 1
C30A C 0.4303(5) 0.0634(2) 0.34753(10) 0.0419(9) Uani 0.68 1 d P B 1
H30A H 0.4912 0.0512 0.3287 0.050 Uiso 0.68 1 calc PR B 1
H30B H 0.3677 0.0273 0.3490 0.050 Uiso 0.68 1 calc PR B 1
C29B C 0.3366(12) 0.0965(6) 0.3378(3) 0.041(2) Uani 0.32 1 d P B 2
H29C H 0.3030 0.0520 0.3422 0.050 Uiso 0.32 1 calc PR B 2
H29D H 0.3218 0.1064 0.3111 0.050 Uiso 0.32 1 calc PR B 2
C30B C 0.4813(9) 0.0966(5) 0.3475(2) 0.0429(19) Uani 0.32 1 d P B 2
H30C H 0.5152 0.1412 0.3436 0.052 Uiso 0.32 1 calc PR B 2
H30D H 0.5234 0.0666 0.3304 0.052 Uiso 0.32 1 calc PR B 2
Fe1 Fe 0.5000 0.08154(2) 0.7500 0.03493(11) Uani 1 2 d S . .
O1 O 0.42779(19) 0.15861(9) 0.71901(5) 0.0470(4) Uani 1 1 d . . .
O2 O 0.39749(17) 0.01676(9) 0.71695(5) 0.0420(4) Uani 1 1 d . . .
O3 O 0.65117(17) 0.06578(9) 0.71735(5) 0.0422(4) Uani 1 1 d . . .
O4 O 0.4145(2) 0.26985(10) 0.71821(7) 0.0629(6) Uani 1 1 d . . .
O5 O 0.21910(19) -0.04594(11) 0.71499(5) 0.0543(5) Uani 1 1 d . . .
O6 O 0.8222(2) -0.00133(11) 0.71237(6) 0.0592(5) Uani 1 1 d . . .
C1 C 0.4540(3) 0.21691(13) 0.73186(7) 0.0441(6) Uani 1 1 d . . .
C2 C 0.2941(2) -0.00624(12) 0.73049(7) 0.0376(5) Uani 1 1 d . . .
C3 C 0.7316(2) 0.02105(13) 0.72929(7) 0.0391(5) Uani 1 1 d . . .
Cl31 Cl 0.0168(18) 0.34935(9) 0.7531(5) 0.085(3) Uani 0.50 1 d P . .
C31 C 0.0132(8) 0.1266(3) 0.7426(2) 0.0620(17) Uiso 0.50 1 d P . .
H31 H 0.0136 0.0804 0.7396 0.074 Uiso 0.50 1 calc PR . .
C32 C 0.1082(8) 0.1657(4) 0.7262(2) 0.063(2) Uiso 0.50 1 d P . .
H32 H 0.1733 0.1453 0.7130 0.076 Uiso 0.50 1 calc PR . .
C33 C 0.1051(9) 0.2350(4) 0.7295(3) 0.051(2) Uiso 0.50 1 d P . .
H33 H 0.1669 0.2611 0.7181 0.061 Uiso 0.50 1 calc PR . .
C34 C 0.0158(8) 0.2628(2) 0.7484(3) 0.0461(13) Uiso 0.50 1 d P . .
C35 C -0.0851(9) 0.2238(5) 0.7662(3) 0.057(3) Uiso 0.50 1 d P . .
H35 H -0.1500 0.2448 0.7791 0.068 Uiso 0.50 1 calc PR . .
C36 C -0.0813(8) 0.1566(4) 0.7633(2) 0.0573(18) Uiso 0.50 1 d P . .
H36 H -0.1418 0.1305 0.7752 0.069 Uiso 0.50 1 calc PR . .
O41 O 0.0095(7) -0.09922(16) 0.75499(18) 0.0562(11) Uiso 0.50 1 d PD . .
H41A H 0.042(5) -0.150(2) 0.7692(17) 0.084 Uiso 0.50 1 d PD . .
H41B H 0.085(5) -0.058(2) 0.7648(19) 0.084 Uiso 0.50 1 d PD . .
H41C H -0.092(5) -0.084(2) 0.766(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'
Cl Cl 0.1484 0.1585 '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'
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 95.29(10) . . ?
C11 S12 C14 95.65(10) . . ?
C12 S13 C15 95.31(11) . . ?
C12 S14 C16 95.46(11) . . ?
C13 S15 C17 101.61(11) . . ?
C14 S16 C18 101.45(11) . . ?
C15 S17 C19 102.34(14) . . ?
C16 S18 C20 98.95(14) . . ?
C12 C11 S12 121.62(17) . . ?
C12 C11 S11 123.12(17) . . ?
S12 C11 S11 115.25(12) . . ?
C11 C12 S13 122.68(17) . . ?
C11 C12 S14 122.28(17) . . ?
S13 C12 S14 115.03(12) . . ?
C14 C13 S15 129.14(17) . . ?
C14 C13 S11 117.18(16) . . ?
S15 C13 S11 113.69(12) . . ?
C13 C14 S16 128.01(17) . . ?
C13 C14 S12 116.62(16) . . ?
S16 C14 S12 115.35(12) . . ?
C16 C15 S17 128.88(19) . . ?
C16 C15 S13 117.06(17) . . ?
S17 C15 S13 114.00(14) . . ?
C15 C16 S14 117.10(17) . . ?
C15 C16 S18 127.75(18) . . ?
S14 C16 S18 115.10(13) . . ?
C18 C17 S15 114.06(17) . . ?
C18 C17 H17A 108.7 . . ?
S15 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
S15 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 S16 114.49(17) . . ?
C17 C18 H18A 108.6 . . ?
S16 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
S16 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 S17 114.4(2) . . ?
C20 C19 H19A 108.7 . . ?
S17 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
S17 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 S18 112.9(2) . . ?
C19 C20 H20A 109.0 . . ?
S18 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
S18 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C21 S21 C23 95.18(10) . . ?
C21 S22 C24 95.45(10) . . ?
C22 S23 C25 95.27(10) . . ?
C22 S24 C26 95.09(10) . . ?
C27B S25 C23 105.7(5) . . ?
C23 S25 C27A 100.3(2) . . ?
C24 S26 C28A 103.13(14) . . ?
C24 S26 C28B 96.7(3) . . ?
C25 S27 C29A 106.0(2) . . ?
C25 S27 C29B 94.8(4) . . ?
C30B S28 C26 108.4(3) . . ?
C26 S28 C30A 95.98(15) . . ?
C22 C21 S22 122.40(17) . . ?
C22 C21 S21 122.25(17) . . ?
S22 C21 S21 115.34(12) . . ?
C21 C22 S23 121.75(17) . . ?
C21 C22 S24 122.94(17) . . ?
S23 C22 S24 115.28(12) . . ?
C24 C23 S25 128.36(17) . . ?
C24 C23 S21 117.55(16) . . ?
S25 C23 S21 114.08(12) . . ?
C23 C24 S26 127.84(17) . . ?
C23 C24 S22 116.41(16) . . ?
S26 C24 S22 115.73(12) . . ?
C26 C25 S27 127.05(17) . . ?
C26 C25 S23 116.65(16) . . ?
S27 C25 S23 116.22(13) . . ?
C25 C26 S28 125.99(17) . . ?
C25 C26 S24 117.38(16) . . ?
S28 C26 S24 116.52(12) . . ?
C28A C27A S25 113.7(4) . . ?
C28A C27A H27A 108.8 . . ?
S25 C27A H27A 108.8 . . ?
C28A C27A H27B 108.8 . . ?
S25 C27A H27B 108.8 . . ?
H27A C27A H27B 107.7 . . ?
C27A C28A S26 113.3(3) . . ?
C27A C28A H28A 108.9 . . ?
S26 C28A H28A 108.9 . . ?
C27A C28A H28B 108.9 . . ?
S26 C28A H28B 108.9 . . ?
H28A C28A H28B 107.7 . . ?
C28B C27B S25 111.9(8) . . ?
C28B C27B H27C 109.2 . . ?
S25 C27B H27C 109.2 . . ?
C28B C27B H27D 109.2 . . ?
S25 C27B H27D 109.2 . . ?
H27C C27B H27D 107.9 . . ?
C27B C28B S26 114.0(8) . . ?
C27B C28B H28C 108.8 . . ?
S26 C28B H28C 108.8 . . ?
C27B C28B H28D 108.8 . . ?
S26 C28B H28D 108.8 . . ?
H28C C28B H28D 107.7 . . ?
C30A C29A S27 116.3(3) . . ?
C30A C29A H29A 108.2 . . ?
S27 C29A H29A 108.2 . . ?
C30A C29A H29B 108.2 . . ?
S27 C29A H29B 108.2 . . ?
H29A C29A H29B 107.4 . . ?
C29A C30A S28 113.4(3) . . ?
C29A C30A H30A 108.9 . . ?
S28 C30A H30A 108.9 . . ?
C29A C30A H30B 108.9 . . ?
S28 C30A H30B 108.9 . . ?
H30A C30A H30B 107.7 . . ?
C30B C29B S27 114.3(7) . . ?
C30B C29B H29C 108.7 . . ?
S27 C29B H29C 108.7 . . ?
C30B C29B H29D 108.7 . . ?
S27 C29B H29D 108.7 . . ?
H29C C29B H29D 107.6 . . ?
C29B C30B S28 112.6(7) . . ?
C29B C30B H30C 109.1 . . ?
S28 C30B H30C 109.1 . . ?
C29B C30B H30D 109.1 . . ?
S28 C30B H30D 109.1 . . ?
H30C C30B H30D 107.8 . . ?
O2 Fe1 O2 99.50(11) . 2_656 ?
O2 Fe1 O1 90.63(8) . . ?
O2 Fe1 O1 168.55(8) 2_656 . ?
O2 Fe1 O1 168.55(8) . 2_656 ?
O2 Fe1 O1 90.63(8) 2_656 2_656 ?
O1 Fe1 O1 79.83(11) . 2_656 ?
O2 Fe1 O3 87.85(7) . . ?
O2 Fe1 O3 80.50(7) 2_656 . ?
O1 Fe1 O3 94.68(7) . . ?
O1 Fe1 O3 99.15(8) 2_656 . ?
O2 Fe1 O3 80.50(7) . 2_656 ?
O2 Fe1 O3 87.85(7) 2_656 2_656 ?
O1 Fe1 O3 99.15(8) . 2_656 ?
O1 Fe1 O3 94.68(7) 2_656 2_656 ?
O3 Fe1 O3 161.95(11) . 2_656 ?
C1 O1 Fe1 116.28(17) . . ?
C2 O2 Fe1 115.91(15) . . ?
C3 O3 Fe1 115.32(15) . . ?
O4 C1 O1 126.3(3) . . ?
O4 C1 C1 120.01(17) . 2_656 ?
O1 C1 C1 113.69(15) . 2_656 ?
O5 C2 O2 126.0(2) . . ?
O5 C2 C3 120.3(2) . 2_656 ?
O2 C2 C3 113.7(2) . 2_656 ?
O6 C3 O3 126.5(2) . . ?
O6 C3 C2 119.4(2) . 2_656 ?
O3 C3 C2 114.2(2) . 2_656 ?
C36 C31 C32 120.2(6) . . ?
C36 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 120.1(8) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 119.4(8) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 122.2(6) . . ?
C33 C34 Cl31 118.5(9) . . ?
C35 C34 Cl31 119.3(9) . . ?
C36 C35 C34 118.3(8) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C35 C36 C31 119.7(8) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
H41A O41 H41B 108(2) . . ?
H41A O41 H41C 109(2) . . ?
H41B O41 H41C 107(2) . . ?
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 1.749(2) . ?
S13 C12 1.733(2) . ?
S13 C15 1.749(2) . ?
S14 C12 1.739(2) . ?
S14 C16 1.741(2) . ?
S15 C13 1.745(2) . ?
S15 C17 1.809(3) . ?
S16 C14 1.740(2) . ?
S16 C18 1.799(2) . ?
S17 C15 1.739(2) . ?
S17 C19 1.807(3) . ?
S18 C16 1.745(2) . ?
S18 C20 1.784(3) . ?
C11 C12 1.363(3) . ?
C13 C14 1.349(3) . ?
C15 C16 1.340(3) . ?
C17 C18 1.511(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.506(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
S21 C21 1.738(2) . ?
S21 C23 1.741(2) . ?
S22 C21 1.733(2) . ?
S22 C24 1.751(2) . ?
S23 C22 1.735(2) . ?
S23 C25 1.749(2) . ?
S24 C22 1.739(2) . ?
S24 C26 1.741(2) . ?
S25 C27B 1.700(13) . ?
S25 C23 1.739(2) . ?
S25 C27A 1.828(6) . ?
S26 C24 1.743(2) . ?
S26 C28A 1.772(3) . ?
S26 C28B 1.866(9) . ?
S27 C25 1.737(2) . ?
S27 C29A 1.774(6) . ?
S27 C29B 1.860(12) . ?
S28 C30B 1.736(9) . ?
S28 C26 1.740(2) . ?
S28 C30A 1.843(4) . ?
C21 C22 1.364(3) . ?
C23 C24 1.349(3) . ?
C25 C26 1.349(3) . ?
C27A C28A 1.500(7) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C27B C28B 1.530(14) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29A C30A 1.503(7) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C29B C30B 1.509(16) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
Fe1 O2 2.0064(17) . ?
Fe1 O2 2.0064(17) 2_656 ?
Fe1 O1 2.0110(18) . ?
Fe1 O1 2.0110(18) 2_656 ?
Fe1 O3 2.0109(17) . ?
Fe1 O3 2.0109(17) 2_656 ?
O1 C1 1.275(3) . ?
O2 C2 1.276(3) . ?
O3 C3 1.275(3) . ?
O4 C1 1.225(3) . ?
O5 C2 1.217(3) . ?
O6 C3 1.220(3) . ?
C1 C1 1.553(6) 2_656 ?
C2 C3 1.560(3) 2_656 ?
C3 C2 1.560(3) 2_656 ?
Cl31 C34 1.741(5) . ?
C31 C36 1.385(11) . ?
C31 C32 1.402(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.392(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.292(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.466(12) . ?
C35 C36 1.350(12) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
O41 H41A 1.17(4) . ?
O41 H41B 1.18(4) . ?
O41 H41C 1.17(4) . ?
