#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:13:36 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205132.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_7205132
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, 0.86(C7 H5 N), 0.14(C6 H4 Cl2), H3 O'
_chemical_formula_sum            'C52.86 H39.86 Cl0.28 Fe N0.86 O13 S32'
_chemical_formula_weight         1986.77
_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                 92.821(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2877(7)
_cell_length_b                   20.1034(15)
_cell_length_c                   35.198(3)
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    3217
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.3202
_cell_measurement_theta_min      12.0714
_cell_volume                     7270.7(10)
_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 0.900
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            43893
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.69
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Scale3AbsPack program of CrysAlisPro software'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4039
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         9296
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0726P)²+4.8705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                6480
_reflns_number_total             9296
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0CE00095G.TXT
_cod_data_source_block
beta''-(BEDT-TTF)4H3O[Fe(C2O4)3](BN)0.86(DCB)0.14-(VII)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7205132
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 0.42274(6) 0.21439(4) 0.50827(2) 0.04089(17) Uani 1 1 d . . .
S12 S 0.66365(6) 0.14362(4) 0.531095(19) 0.03877(16) Uani 1 1 d . . .
S13 S 0.54238(6) 0.24589(4) 0.42639(2) 0.04050(17) Uani 1 1 d . . .
S14 S 0.78021(6) 0.17398(3) 0.45040(2) 0.03948(16) Uani 1 1 d . . .
S15 S 0.29452(7) 0.19307(4) 0.57969(2) 0.04726(19) Uani 1 1 d . . .
S16 S 0.58521(7) 0.11079(4) 0.60835(2) 0.04468(18) Uani 1 1 d . . .
S17 S 0.62184(9) 0.27493(4) 0.34935(2) 0.0553(2) Uani 1 1 d . . .
S18 S 0.90993(7) 0.19337(4) 0.37840(2) 0.0501(2) Uani 1 1 d . . .
C11 C 0.5764(2) 0.18817(13) 0.49615(7) 0.0341(5) Uani 1 1 d . . .
C12 C 0.6264(2) 0.20155(12) 0.46188(7) 0.0330(5) Uani 1 1 d . . .
C13 C 0.4330(2) 0.17996(12) 0.55411(7) 0.0343(5) Uani 1 1 d . . .
C14 C 0.5442(2) 0.14786(12) 0.56460(7) 0.0326(5) Uani 1 1 d . . .
C15 C 0.6642(3) 0.24004(13) 0.39373(7) 0.0368(6) Uani 1 1 d . . .
C16 C 0.7738(2) 0.20815(12) 0.40480(8) 0.0359(6) Uani 1 1 d . . .
C17 C 0.3515(3) 0.16931(15) 0.62728(8) 0.0468(7) Uani 1 1 d . . .
H17A H 0.4050 0.2049 0.6382 0.056 Uiso 1 1 calc R . .
H17B H 0.2769 0.1643 0.6429 0.056 Uiso 1 1 calc R . .
C18 C 0.4289(3) 0.10580(14) 0.62890(8) 0.0436(6) Uani 1 1 d . . .
H18A H 0.3784 0.0713 0.6158 0.052 Uiso 1 1 calc R . .
H18B H 0.4418 0.0924 0.6553 0.052 Uiso 1 1 calc R . .
C19 C 0.7668(4) 0.2614(2) 0.32342(10) 0.0665(10) Uani 1 1 d . . .
H19A H 0.7436 0.2637 0.2964 0.080 Uiso 1 1 calc R . .
H19B H 0.8276 0.2973 0.3294 0.080 Uiso 1 1 calc R . .
C20 C 0.8345(4) 0.19585(19) 0.33174(10) 0.0649(9) Uani 1 1 d . . .
H20A H 0.8999 0.1887 0.3133 0.078 Uiso 1 1 calc R . .
H20B H 0.7714 0.1601 0.3290 0.078 Uiso 1 1 calc R . .
S21 S 0.02577(6) 0.08851(4) 0.518849(19) 0.04043(17) Uani 1 1 d . . .
S22 S 0.25800(6) 0.01227(3) 0.543543(19) 0.03873(16) Uani 1 1 d . . .
S23 S 0.15019(6) 0.11831(4) 0.439002(18) 0.03999(17) Uani 1 1 d . . .
S24 S 0.38507(6) 0.04367(3) 0.462996(19) 0.03828(16) Uani 1 1 d . . .
S25 S -0.10975(7) 0.07038(5) 0.58924(2) 0.0576(2) Uani 1 1 d . . .
S26 S 0.16930(7) -0.01707(4) 0.62036(2) 0.0482(2) Uani 1 1 d . . .
S27 S 0.24596(8) 0.15770(4) 0.36445(2) 0.0517(2) Uani 1 1 d . . .
S28 S 0.52224(7) 0.07244(4) 0.39269(2) 0.04335(18) Uani 1 1 d . . .
C21 C 0.1793(2) 0.05980(13) 0.50837(7) 0.0329(5) Uani 1 1 d . . .
C22 C 0.2328(2) 0.07317(12) 0.47441(7) 0.0326(5) Uani 1 1 d . . .
C23 C 0.0287(2) 0.05425(13) 0.56432(7) 0.0360(6) Uani 1 1 d . A .
C24 C 0.1360(2) 0.01951(12) 0.57599(7) 0.0333(5) Uani 1 1 d . A .
C25 C 0.2771(2) 0.11768(12) 0.40781(7) 0.0350(5) Uani 1 1 d . B .
C26 C 0.3855(2) 0.08383(12) 0.41911(7) 0.0339(5) Uani 1 1 d . B .
C27A C -0.0498(6) 0.0534(3) 0.63772(15) 0.0464(13) Uani 0.72 1 d P A 1
H27A H 0.0112 0.0880 0.6458 0.056 Uiso 0.72 1 calc PR A 1
H27B H -0.1222 0.0551 0.6543 0.056 Uiso 0.72 1 calc PR A 1
C28A C 0.0166(4) -0.0134(2) 0.64233(11) 0.0411(9) Uani 0.72 1 d P A 1
H28A H -0.0403 -0.0475 0.6314 0.049 Uiso 0.72 1 calc PR A 1
H28B H 0.0305 -0.0230 0.6692 0.049 Uiso 0.72 1 calc PR A 1
C27B C -0.0871(14) 0.0293(8) 0.6308(4) 0.044(3) Uani 0.28 1 d PU A 2
H27C H -0.1443 0.0478 0.6492 0.052 Uiso 0.28 1 calc PR A 2
H27D H -0.1101 -0.0171 0.6270 0.052 Uiso 0.28 1 calc PR A 2
C28B C 0.0533(12) 0.0339(7) 0.6465(3) 0.056(3) Uani 0.28 1 d PU A 2
H28C H 0.0569 0.0199 0.6729 0.067 Uiso 0.28 1 calc PR A 2
H28D H 0.0808 0.0800 0.6458 0.067 Uiso 0.28 1 calc PR A 2
C29A C 0.3662(5) 0.1281(3) 0.33395(14) 0.0482(11) Uani 0.77 1 d P B 1
H29A H 0.3251 0.1210 0.3089 0.058 Uiso 0.77 1 calc PR B 1
H29B H 0.4311 0.1627 0.3316 0.058 Uiso 0.77 1 calc PR B 1
C30A C 0.4353(5) 0.0646(2) 0.34619(12) 0.0480(10) Uani 0.77 1 d P B 1
H30A H 0.4968 0.0527 0.3273 0.058 Uiso 0.77 1 calc PR B 1
H30B H 0.3720 0.0290 0.3473 0.058 Uiso 0.77 1 calc PR B 1
C29B C 0.3401(17) 0.0978(8) 0.3372(5) 0.045(4) Uani 0.23 1 d PU B 2
H29C H 0.3050 0.0536 0.3410 0.054 Uiso 0.23 1 calc PR B 2
H29D H 0.3277 0.1083 0.3103 0.054 Uiso 0.23 1 calc PR B 2
C30B C 0.4848(15) 0.0964(8) 0.3475(4) 0.051(4) Uani 0.23 1 d PU B 2
H30C H 0.5203 0.1405 0.3436 0.062 Uiso 0.23 1 calc PR B 2
H30D H 0.5265 0.0663 0.3303 0.062 Uiso 0.23 1 calc PR B 2
Fe1 Fe 0.5000 0.08239(3) 0.7500 0.03477(14) Uani 1 2 d S . .
O1 O 0.4265(2) 0.15984(10) 0.71936(6) 0.0495(5) Uani 1 1 d . . .
O2 O 0.39425(17) 0.02084(9) 0.71613(5) 0.0416(4) Uani 1 1 d . . .
O3 O 0.64927(18) 0.06485(10) 0.71667(5) 0.0432(4) Uani 1 1 d . . .
O4 O 0.4089(3) 0.27033(11) 0.71927(8) 0.0696(7) Uani 1 1 d . . .
O5 O 0.2182(2) -0.04399(11) 0.71459(6) 0.0565(6) Uani 1 1 d . . .
O6 O 0.8168(2) -0.00425(12) 0.71102(6) 0.0607(6) Uani 1 1 d . . .
C1 C 0.4516(3) 0.21789(14) 0.73242(9) 0.0491(7) Uani 1 1 d . . .
C2 C 0.2940(3) -0.00472(13) 0.73026(8) 0.0391(6) Uani 1 1 d . . .
C3 C 0.7288(3) 0.01974(14) 0.72864(8) 0.0403(6) Uani 1 1 d . . .
Cl31 Cl 0.0404(13) 0.3365(6) 0.7538(5) 0.0688(6) Uiso 0.0698(16) 1 d P . 1
Cl32 Cl -0.1730(13) 0.2488(7) 0.7874(4) 0.0688(6) Uiso 0.0698(16) 1 d P . 1
C32 C -0.0640(17) 0.2136(3) 0.7595(7) 0.0688(6) Uiso 0.0698(16) 1 d PG . 1
C33 C -0.0673(19) 0.1456(3) 0.7525(9) 0.0688(6) Uiso 0.0698(16) 1 d PG . 1
H33 H -0.1330 0.1196 0.7620 0.083 Uiso 0.0698(16) 1 calc PR . 1
C34 C 0.0275(12) 0.11642(19) 0.7311(6) 0.0688(6) Uiso 0.0698(16) 1 d PG . 1
H34 H 0.0253 0.0709 0.7264 0.083 Uiso 0.0698(16) 1 calc PR . 1
C35 C 0.1256(6) 0.1553(2) 0.7168(2) 0.0688(6) Uiso 0.0698(16) 1 d PG . 1
H35 H 0.1891 0.1357 0.7026 0.083 Uiso 0.0698(16) 1 calc PR . 1
C36 C 0.1290(5) 0.2233(2) 0.72388(19) 0.0688(6) Uiso 0.0698(16) 1 d PG . 1
H36 H 0.1946 0.2493 0.7143 0.083 Uiso 0.0698(16) 1 calc PR . 1
C31 C 0.0342(7) 0.25248(15) 0.7452(2) 0.0688(6) Uiso 0.0698(16) 1 d PG . 1
N41 N 0.0200(8) 0.37687(17) 0.7535(3) 0.0688(6) Uiso 0.4302(16) 1 d PG . 2
C47 C 0.0126(6) 0.32008(16) 0.7519(2) 0.0688(6) Uiso 0.4302(16) 1 d PG . 2
C41 C 0.0000(9) 0.25003(17) 0.7500(4) 0.0688(6) Uiso 0.860(3) 2 d SPG . 2
C42 C 0.0938(4) 0.21580(17) 0.73072(13) 0.0688(6) Uiso 0.860(3) 1 d PG . 2
H42 H 0.1569 0.2386 0.7179 0.083 Uiso 0.860(3) 1 calc PR . 2
C43 C 0.0913(4) 0.1470(2) 0.73112(13) 0.0688(6) Uiso 0.860(3) 1 d P . 2
H43 H 0.1530 0.1232 0.7183 0.083 Uiso 0.860(3) 1 calc PR . 2
C44 C 0.0000 0.1141(3) 0.7500 0.0688(6) Uiso 0.860(3) 2 d SP . 2
H44 H 0.0000 0.0678 0.7500 0.083 Uiso 0.860(3) 2 calc SPR . 2
O51 O 0.0097(7) -0.09881(17) 0.75553(18) 0.0579(12) Uiso 0.50 1 d PD . .
H51A H 0.030(5) -0.153(2) 0.7645(19) 0.087 Uiso 0.50 1 d PD . .
H51B H 0.092(5) -0.062(2) 0.767(2) 0.087 Uiso 0.50 1 d PD . .
H51C H -0.092(5) -0.080(2) 0.765(2) 0.087 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'
Cl Cl 0.1484 0.1585 '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 95.26(12) . . ?
C11 S12 C14 95.57(12) . . ?
C12 S13 C15 95.25(12) . . ?
C12 S14 C16 95.42(12) . . ?
C13 S15 C17 101.68(13) . . ?
C14 S16 C18 101.36(13) . . ?
C15 S17 C19 102.45(15) . . ?
C16 S18 C20 99.29(15) . . ?
C12 C11 S12 121.7(2) . . ?
C12 C11 S11 123.0(2) . . ?
S12 C11 S11 115.27(15) . . ?
C11 C12 S13 123.0(2) . . ?
C11 C12 S14 121.95(19) . . ?
S13 C12 S14 115.04(15) . . ?
C14 C13 S15 129.4(2) . . ?
C14 C13 S11 116.89(19) . . ?
S15 C13 S11 113.69(14) . . ?
C13 C14 S16 127.7(2) . . ?
C13 C14 S12 117.00(19) . . ?
S16 C14 S12 115.32(14) . . ?
C16 C15 S13 117.5(2) . . ?
C16 C15 S17 128.5(2) . . ?
S13 C15 S17 113.94(15) . . ?
C15 C16 S18 127.9(2) . . ?
C15 C16 S14 116.7(2) . . ?
S18 C16 S14 115.36(14) . . ?
C18 C17 S15 113.9(2) . . ?
C17 C18 S16 114.8(2) . . ?
C20 C19 S17 114.6(2) . . ?
C19 C20 S18 112.2(2) . . ?
C21 S21 C23 95.09(12) . . ?
C21 S22 C24 95.51(12) . . ?
C22 S23 C25 95.34(12) . . ?
C22 S24 C26 95.06(12) . . ?
C27B S25 C23 105.3(5) . . ?
C23 S25 C27A 100.9(2) . . ?
C24 S26 C28A 103.42(15) . . ?
C24 S26 C28B 96.2(4) . . ?
C25 S27 C29A 105.70(18) . . ?
C25 S27 C29B 94.3(6) . . ?
C30B S28 C26 108.3(5) . . ?
C26 S28 C30A 96.72(17) . . ?
C22 C21 S22 122.63(19) . . ?
C22 C21 S21 121.96(19) . . ?
S22 C21 S21 115.41(15) . . ?
C21 C22 S23 121.90(19) . . ?
C21 C22 S24 122.72(19) . . ?
S23 C22 S24 115.34(15) . . ?
C24 C23 S25 128.3(2) . . ?
C24 C23 S21 117.4(2) . . ?
S25 C23 S21 114.33(14) . . ?
C23 C24 S22 116.53(19) . . ?
C23 C24 S26 127.6(2) . . ?
S22 C24 S26 115.81(14) . . ?
C26 C25 S27 127.3(2) . . ?
C26 C25 S23 116.8(2) . . ?
S27 C25 S23 115.87(14) . . ?
C25 C26 S28 125.9(2) . . ?
C25 C26 S24 117.2(2) . . ?
S28 C26 S24 116.76(14) . . ?
C28A C27A S25 113.4(4) . . ?
C27A C28A S26 113.1(3) . . ?
C28B C27B S25 112.0(10) . . ?
C27B C28B S26 114.1(9) . . ?
C30A C29A S27 116.2(3) . . ?
C29A C30A S28 112.6(3) . . ?
C30B C29B S27 115.0(11) . . ?
C29B C30B S28 114.0(11) . . ?
O2 Fe1 O2 103.65(11) . 2_656 ?
O2 Fe1 O3 80.25(8) . 2_656 ?
O2 Fe1 O3 87.27(8) 2_656 2_656 ?
O2 Fe1 O3 87.27(8) . . ?
O2 Fe1 O3 80.25(8) 2_656 . ?
O3 Fe1 O3 159.78(11) 2_656 . ?
O2 Fe1 O1 166.56(8) . 2_656 ?
O2 Fe1 O1 88.88(8) 2_656 2_656 ?
O3 Fe1 O1 95.76(8) 2_656 2_656 ?
O3 Fe1 O1 99.81(8) . 2_656 ?
O2 Fe1 O1 88.88(8) . . ?
O2 Fe1 O1 166.56(8) 2_656 . ?
O3 Fe1 O1 99.81(8) 2_656 . ?
O3 Fe1 O1 95.76(8) . . ?
O1 Fe1 O1 79.11(12) 2_656 . ?
C1 O1 Fe1 116.68(19) . . ?
C2 O2 Fe1 116.32(17) . . ?
C3 O3 Fe1 115.30(17) . . ?
O4 C1 O1 126.1(3) . . ?
O4 C1 C1 120.4(2) . 2_656 ?
O1 C1 C1 113.47(17) . 2_656 ?
O5 C2 O2 126.5(3) . . ?
O5 C2 C3 120.1(2) . 2_656 ?
O2 C2 C3 113.4(2) . 2_656 ?
O6 C3 O3 126.2(3) . . ?
O6 C3 C2 119.8(3) . 2_656 ?
O3 C3 C2 114.0(2) . 2_656 ?
Cl31 Cl31 C31 85.4(7) 2_556 . ?
Cl31 Cl31 C31 67.2(6) 2_556 2_556 ?
C32 Cl32 C35 51.2(6) . 2_556 ?
C31 Cl32 C35 78.0(5) 2_556 2_556 ?
C33 C32 C31 120.0 . . ?
C33 C32 Cl32 120.4(6) . . ?
C31 C32 Cl32 119.5(6) . . ?
C32 C33 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 Cl32 139.2(4) . 2_556 ?
C35 C36 C31 120.0 . . ?
C31 C31 C32 114.5(9) 2_556 2_556 ?
C31 C31 C36 152.7(12) 2_556 . ?
C32 C31 C32 80.3(8) 2_556 . ?
C36 C31 C32 120.0 . . ?
C31 C31 Cl31 87.3(7) 2_556 . ?
C32 C31 Cl31 156.7(18) 2_556 . ?
C36 C31 Cl31 119.3(6) . . ?
C32 C31 Cl31 120.7(6) . . ?
C32 C31 Cl31 170(3) 2_556 2_556 ?
C36 C31 Cl31 134.1(5) . 2_556 ?
C32 C31 Cl31 101.3(5) . 2_556 ?
C31 C31 Cl32 167(2) 2_556 2_556 ?
C32 C31 Cl32 141.9(5) . 2_556 ?
Cl31 C31 Cl32 97.0(7) . 2_556 ?
Cl31 C31 Cl32 112.0(6) 2_556 2_556 ?
N41 N41 C47 85.4 2_556 . ?
N41 N41 C47 71.7(7) 2_556 2_556 ?
C47 C47 N41 94.5 2_556 . ?
C47 C47 N41 71.7(7) 2_556 2_556 ?
C47 C47 C41 84.2 2_556 . ?
N41 C47 C41 178.59(9) . . ?
N41 C47 C41 155.9(7) 2_556 . ?
C42 C41 C42 120.62(19) 2_556 . ?
C42 C41 C47 122.2(4) 2_556 . ?
C42 C41 C47 116.9 . . ?
C42 C41 C47 116.9(6) 2_556 2_556 ?
C42 C41 C47 122.2(6) . 2_556 ?
C43 C42 C41 118.4(4) . . ?
C44 C43 C42 120.6(5) . . ?
C43 C44 C43 121.3(6) 2_556 . ?
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(3) . ?
S11 C13 1.754(3) . ?
S12 C11 1.735(3) . ?
S12 C14 1.747(3) . ?
S13 C12 1.731(2) . ?
S13 C15 1.746(3) . ?
S14 C12 1.743(3) . ?
S14 C16 1.744(3) . ?
S15 C13 1.742(3) . ?
S15 C17 1.811(3) . ?
S16 C14 1.744(3) . ?
S16 C18 1.798(3) . ?
S17 C15 1.748(3) . ?
S17 C19 1.806(4) . ?
S18 C16 1.744(3) . ?
S18 C20 1.783(4) . ?
C11 C12 1.361(4) . ?
C13 C14 1.349(3) . ?
C15 C16 1.338(4) . ?
C17 C18 1.505(4) . ?
C19 C20 1.513(5) . ?
S21 C21 1.738(3) . ?
S21 C23 1.741(3) . ?
S22 C21 1.733(2) . ?
S22 C24 1.744(3) . ?
S23 C22 1.731(2) . ?
S23 C25 1.747(3) . ?
S24 C22 1.741(2) . ?
S24 C26 1.743(3) . ?
S25 C27B 1.684(16) . ?
S25 C23 1.740(3) . ?
S25 C27A 1.818(5) . ?
S26 C24 1.745(3) . ?
S26 C28A 1.786(4) . ?
S26 C28B 1.852(13) . ?
S27 C25 1.741(3) . ?
S27 C29A 1.780(5) . ?
S27 C29B 1.844(17) . ?
S28 C30B 1.689(16) . ?
S28 C26 1.739(3) . ?
S28 C30A 1.833(4) . ?
C21 C22 1.367(4) . ?
C23 C24 1.353(3) . ?
C25 C26 1.349(4) . ?
C27A C28A 1.512(7) . ?
C27B C28B 1.524(18) . ?
C29A C30A 1.513(6) . ?
C29B C30B 1.52(2) . ?
Fe1 O2 2.0019(18) . ?
Fe1 O2 2.0019(18) 2_656 ?
Fe1 O3 2.0091(19) 2_656 ?
Fe1 O3 2.0091(19) . ?
Fe1 O1 2.0196(19) 2_656 ?
Fe1 O1 2.0196(19) . ?
O1 C1 1.276(4) . ?
O2 C2 1.275(3) . ?
O3 C3 1.279(3) . ?
O4 C1 1.224(4) . ?
O5 C2 1.222(3) . ?
O6 C3 1.221(3) . ?
C1 C1 1.550(6) 2_656 ?
C2 C3 1.557(4) 2_656 ?
C3 C2 1.557(4) 2_656 ?
Cl31 C31 1.717(13) . ?
Cl32 C32 1.681(16) . ?
C32 C33 1.3900 . ?
C32 C31 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C31 1.3900 . ?
N41 C47 1.1454 . ?
C47 C41 1.4154 . ?
C41 C42 1.389(8) 2_556 ?
C41 C42 1.3893 . ?
C41 C47 1.4154(17) 2_556 ?
C42 C43 1.383(5) . ?
C43 C44 1.350(6) . ?
C44 C43 1.350(5) 2_556 ?
