#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:43:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180401 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207061.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_7207061
loop_
_publ_author_name
'Zorina, Leokadiya V.'
'Khasanov, Salavat S.'
'Simonov, Sergey V.'
'Shibaeva, Rimma P.'
'Bulanchuk, Pavlo O.'
'Zverev, Vladimir N.'
'Canadell, Enric'
'Prokhorova, Tatiana G.'
'Yagubskii, Eduard B.'
_publ_section_title
;
 Structural phase transition in the
 β′′-(BEDT-TTF)4H3O[Fe(C2O4)3]·G crystals (where G
 is a guest solvent molecule)
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              460
_journal_paper_doi               10.1039/c1ce05878a
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'4(C10 H8 S8), C6 Fe O12, 0.35(C7 H5 N), 0.65(C6 H5 Cl), H3 O'
_chemical_formula_sum            'C52.35 H40 Cl0.65 Fe N0.35 O13 S32'
_chemical_formula_weight         1986.76
_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                 92.915(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2763(6)
_cell_length_b                   20.0670(10)
_cell_length_c                   35.369(2)
_cell_measurement_radiation      CuK\a
_cell_measurement_reflns_used    8138
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9421
_cell_measurement_theta_min      3.7509
_cell_volume                     7284.2(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 0.912
_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    0.0269
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            50869
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         31.68
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Scale3AbsPack program of CrysAlisPro software'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4038
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         11242
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0482P)²+11.7459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                8874
_reflns_number_total             11242
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1ce05878a.txt
_cod_data_source_block
beta''-(BEDT-TTF)4H3O[Fe(C2O4)3](BN)0.35(CB)0.65-(X)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7207061
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 0.42214(5) 0.21374(3) 0.508284(14) 0.02943(11) Uani 1 1 d . . .
S12 S 0.66487(5) 0.14324(3) 0.531331(14) 0.02759(10) Uani 1 1 d . . .
S13 S 0.54107(5) 0.24611(3) 0.426537(14) 0.02933(11) Uani 1 1 d . . .
S14 S 0.78052(5) 0.17409(3) 0.450844(14) 0.02836(10) Uani 1 1 d . . .
S15 S 0.29496(5) 0.19242(3) 0.579630(16) 0.03404(12) Uani 1 1 d . . .
S16 S 0.58809(5) 0.11043(3) 0.608650(15) 0.03188(11) Uani 1 1 d . . .
S17 S 0.61890(6) 0.27495(3) 0.349549(16) 0.04190(14) Uani 1 1 d . . .
S18 S 0.91007(5) 0.19420(3) 0.379202(17) 0.03639(12) Uani 1 1 d . . .
C11 C 0.57630(18) 0.18791(9) 0.49630(5) 0.0242(4) Uani 1 1 d . . .
C12 C 0.62651(18) 0.20127(9) 0.46207(5) 0.0235(3) Uani 1 1 d . . .
C13 C 0.43373(18) 0.17948(10) 0.55408(5) 0.0246(4) Uani 1 1 d . . .
C14 C 0.54580(18) 0.14730(9) 0.56473(5) 0.0237(3) Uani 1 1 d . . .
C15 C 0.6625(2) 0.24055(10) 0.39392(5) 0.0271(4) Uani 1 1 d . . .
C16 C 0.77381(19) 0.20856(10) 0.40535(5) 0.0258(4) Uani 1 1 d . . .
C17 C 0.3531(2) 0.16908(11) 0.62725(6) 0.0325(4) Uani 1 1 d . . .
H17A H 0.4071 0.2048 0.6378 0.039 Uiso 1 1 calc R . .
H17B H 0.2788 0.1644 0.6429 0.039 Uiso 1 1 calc R . .
C18 C 0.4312(2) 0.10457(10) 0.62908(6) 0.0305(4) Uani 1 1 d . . .
H18A H 0.3809 0.0699 0.6160 0.037 Uiso 1 1 calc R . .
H18B H 0.4441 0.0912 0.6554 0.037 Uiso 1 1 calc R . .
C19 C 0.7643(3) 0.26208(15) 0.32373(7) 0.0492(6) Uani 1 1 d . . .
H19A H 0.7411 0.2642 0.2968 0.059 Uiso 1 1 calc R . .
H19B H 0.8247 0.2982 0.3296 0.059 Uiso 1 1 calc R . .
C20 C 0.8328(3) 0.19632(14) 0.33225(7) 0.0483(6) Uani 1 1 d . . .
H20A H 0.8981 0.1890 0.3138 0.058 Uiso 1 1 calc R . .
H20B H 0.7698 0.1604 0.3297 0.058 Uiso 1 1 calc R . .
S21 S 0.02556(5) 0.08803(3) 0.519382(14) 0.02890(11) Uani 1 1 d . . .
S22 S 0.25958(5) 0.01163(3) 0.544125(13) 0.02733(10) Uani 1 1 d . . .
S23 S 0.14774(5) 0.11774(3) 0.439426(13) 0.02869(11) Uani 1 1 d . . .
S24 S 0.38456(5) 0.04298(3) 0.463499(14) 0.02723(10) Uani 1 1 d . . .
S25 S -0.10898(5) 0.07005(3) 0.589642(17) 0.04186(15) Uani 1 1 d . . .
S26 S 0.17233(5) -0.01794(3) 0.621030(15) 0.03428(12) Uani 1 1 d . . .
S27 S 0.24294(6) 0.15855(3) 0.365091(15) 0.03776(13) Uani 1 1 d . . .
S28 S 0.52105(5) 0.07310(3) 0.393450(15) 0.03091(11) Uani 1 1 d . . .
C21 C 0.17946(18) 0.05941(10) 0.50900(5) 0.0242(4) Uani 1 1 d . . .
C22 C 0.23229(17) 0.07260(9) 0.47497(5) 0.0235(4) Uani 1 1 d . . .
C23 C 0.02968(18) 0.05374(10) 0.56491(5) 0.0257(4) Uani 1 1 d . A .
C24 C 0.13763(18) 0.01891(10) 0.57664(5) 0.0242(4) Uani 1 1 d . A .
C25 C 0.27492(19) 0.11803(10) 0.40833(5) 0.0254(4) Uani 1 1 d . B .
C26 C 0.38423(18) 0.08407(9) 0.41982(5) 0.0235(3) Uani 1 1 d . B .
C27A C -0.0456(4) 0.0533(2) 0.63837(12) 0.0352(9) Uani 0.74 1 d P A 1
H27A H 0.0170 0.0876 0.6459 0.042 Uiso 0.74 1 calc PR A 1
H27B H -0.1169 0.0556 0.6553 0.042 Uiso 0.74 1 calc PR A 1
C28A C 0.0194(3) -0.01449(15) 0.64254(8) 0.0304(6) Uani 0.74 1 d P A 1
H28A H -0.0380 -0.0481 0.6311 0.036 Uiso 0.74 1 calc PR A 1
H28B H 0.0324 -0.0249 0.6692 0.036 Uiso 0.74 1 calc PR A 1
C27B C -0.0850(11) 0.0311(7) 0.6321(4) 0.036(3) Uani 0.26 1 d P A 2
H27C H -0.1403 0.0516 0.6502 0.043 Uiso 0.26 1 calc PR A 2
H27D H -0.1108 -0.0152 0.6293 0.043 Uiso 0.26 1 calc PR A 2
C28B C 0.0555(9) 0.0342(5) 0.6474(2) 0.0365(18) Uani 0.26 1 d P A 2
H28C H 0.0591 0.0199 0.6737 0.044 Uiso 0.26 1 calc PR A 2
H28D H 0.0843 0.0802 0.6469 0.044 Uiso 0.26 1 calc PR A 2
C29A C 0.3630(4) 0.1276(2) 0.33444(10) 0.0344(7) Uani 0.75 1 d P B 1
H29A H 0.3210 0.1199 0.3096 0.041 Uiso 0.75 1 calc PR B 1
H29B H 0.4280 0.1620 0.3316 0.041 Uiso 0.75 1 calc PR B 1
C30A C 0.4322(3) 0.06416(17) 0.34708(8) 0.0332(6) Uani 0.75 1 d P B 1
H30A H 0.4932 0.0516 0.3283 0.040 Uiso 0.75 1 calc PR B 1
H30B H 0.3687 0.0286 0.3486 0.040 Uiso 0.75 1 calc PR B 1
C29B C 0.3366(11) 0.0977(6) 0.3379(3) 0.038(2) Uani 0.25 1 d P B 2
H29C H 0.3022 0.0535 0.3422 0.045 Uiso 0.25 1 calc PR B 2
H29D H 0.3226 0.1075 0.3111 0.045 Uiso 0.25 1 calc PR B 2
C30B C 0.4811(10) 0.0970(5) 0.3475(2) 0.0336(18) Uani 0.25 1 d P B 2
H30C H 0.5157 0.1412 0.3434 0.040 Uiso 0.25 1 calc PR B 2
H30D H 0.5224 0.0667 0.3304 0.040 Uiso 0.25 1 calc PR B 2
Fe1 Fe 0.5000 0.08106(2) 0.7500 0.03032(10) Uani 1 2 d S . .
O1 O 0.42602(17) 0.15859(8) 0.71907(4) 0.0409(4) Uani 1 1 d . . .
O2 O 0.39598(15) 0.01697(8) 0.71657(4) 0.0363(3) Uani 1 1 d . . .
O3 O 0.64981(16) 0.06470(8) 0.71693(4) 0.0363(3) Uani 1 1 d . . .
O4 O 0.4111(2) 0.27011(9) 0.71862(6) 0.0536(5) Uani 1 1 d . . .
O5 O 0.21742(17) -0.04672(9) 0.71476(5) 0.0448(4) Uani 1 1 d . . .
O6 O 0.81959(19) -0.00402(10) 0.71150(5) 0.0506(5) Uani 1 1 d . . .
C1 C 0.4524(2) 0.21690(12) 0.73197(7) 0.0385(5) Uani 1 1 d . . .
C2 C 0.2937(2) -0.00696(11) 0.73044(6) 0.0323(4) Uani 1 1 d . . .
C3 C 0.7302(2) 0.01946(11) 0.72875(6) 0.0330(4) Uani 1 1 d . . .
Cl31 Cl 0.0238(2) 0.34815(9) 0.75367(6) 0.0409(5) Uiso 0.326(3) 1 d P . 1
C31 C 0.0141(7) 0.2640(2) 0.7485(2) 0.0409(5) Uiso 0.326(3) 1 d PG . 1
C32 C -0.0804(6) 0.2254(3) 0.7648(2) 0.0409(5) Uiso 0.326(3) 1 d PG . 1
H32 H -0.1452 0.2456 0.7782 0.049 Uiso 0.326(3) 1 calc PR . 1
C33 C -0.0782(5) 0.1565(3) 0.76101(18) 0.0409(5) Uiso 0.326(3) 1 d PG . 1
H33 H -0.1414 0.1306 0.7719 0.049 Uiso 0.326(3) 1 calc PR . 1
C34 C 0.0186(5) 0.1262(2) 0.74098(17) 0.0409(5) Uiso 0.326(3) 1 d PG . 1
H34 H 0.0202 0.0801 0.7385 0.049 Uiso 0.326(3) 1 calc PR . 1
C35 C 0.1132(5) 0.1648(3) 0.72473(16) 0.0409(5) Uiso 0.326(3) 1 d PG . 1
H35 H 0.1779 0.1446 0.7113 0.049 Uiso 0.326(3) 1 calc PR . 1
C36 C 0.1109(6) 0.2338(3) 0.7285(2) 0.0409(5) Uiso 0.326(3) 1 d PG . 1
H36 H 0.1741 0.2596 0.7176 0.049 Uiso 0.326(3) 1 calc PR . 1
N41 N 0.0000 0.3726(7) 0.7500 0.0409(5) Uiso 0.348(7) 2 d SP . 2
C45 C 0.0000 0.3230(8) 0.7500 0.0409(5) Uiso 0.348(7) 2 d SP . 2
C41 C 0.0000 0.2489(5) 0.7500 0.0409(5) Uiso 0.348(7) 2 d SP . 2
C42 C 0.0953(8) 0.2151(4) 0.7296(2) 0.0409(5) Uiso 0.348(7) 1 d P . 2
H42 H 0.1573 0.2384 0.7166 0.049 Uiso 0.348(7) 1 calc PR . 2
C43 C 0.0922(8) 0.1474(4) 0.7297(2) 0.0409(5) Uiso 0.348(7) 1 d P . 2
H43 H 0.1519 0.1236 0.7162 0.049 Uiso 0.348(7) 1 calc PR . 2
C44 C 0.0000 0.1135(6) 0.7500 0.0409(5) Uiso 0.348(7) 2 d SP . 2
H44 H 0.0000 0.0672 0.7500 0.049 Uiso 0.348(7) 2 calc SPR . 2
O51 O 0.0101(6) -0.09987(14) 0.75499(15) 0.0464(9) Uiso 0.50 1 d PD . .
H51A H 0.046(4) -0.151(2) 0.7674(16) 0.070 Uiso 0.50 1 d PD . .
H51B H 0.090(4) -0.059(2) 0.7621(18) 0.070 Uiso 0.50 1 d PD . .
H51C H -0.086(5) -0.084(2) 0.7689(18) 0.070 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
C11 S11 C13 95.05(9) . .
C14 S12 C11 95.63(9) . .
C12 S13 C15 95.31(9) . .
C12 S14 C16 95.29(9) . .
C13 S15 C17 101.67(9) . .
C14 S16 C18 101.30(10) . .
C15 S17 C19 102.46(11) . .
C16 S18 C20 99.02(11) . .
C12 C11 S11 123.16(15) . .
C12 C11 S12 121.49(15) . .
S11 C11 S12 115.35(11) . .
C11 C12 S14 121.99(14) . .
C11 C12 S13 122.70(14) . .
S14 C12 S13 115.31(10) . .
C14 C13 S15 129.14(15) . .
C14 C13 S11 117.29(14) . .
S15 C13 S11 113.57(11) . .
C13 C14 S12 116.67(14) . .
C13 C14 S16 127.93(15) . .
S12 C14 S16 115.39(10) . .
C16 C15 S13 116.99(15) . .
C16 C15 S17 128.88(16) . .
S13 C15 S17 114.07(11) . .
C15 C16 S18 127.53(16) . .
C15 C16 S14 117.07(15) . .
S18 C16 S14 115.34(11) . .
C18 C17 S15 113.94(15) . .
C18 C17 H17A 108.8 . .
S15 C17 H17A 108.8 . .
C18 C17 H17B 108.8 . .
S15 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
C17 C18 S16 114.05(14) . .
C17 C18 H18A 108.7 . .
S16 C18 H18A 108.7 . .
C17 C18 H18B 108.7 . .
S16 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
C20 C19 S17 114.22(17) . .
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 112.41(17) . .
C19 C20 H20A 109.1 . .
S18 C20 H20A 109.1 . .
C19 C20 H20B 109.1 . .
S18 C20 H20B 109.1 . .
H20A C20 H20B 107.9 . .
C21 S21 C23 94.87(9) . .
C21 S22 C24 95.42(9) . .
C22 S23 C25 95.40(9) . .
C22 S24 C26 94.78(9) . .
C27B S25 C23 105.8(4) . .
C23 S25 C27A 100.15(16) . .
C24 S26 C28A 102.82(11) . .
C24 S26 C28B 96.0(3) . .
C25 S27 C29A 105.24(13) . .
C25 S27 C29B 93.9(4) . .
C30B S28 C26 108.1(3) . .
C26 S28 C30A 96.43(12) . .
C22 C21 S21 121.78(14) . .
C22 C21 S22 122.56(14) . .
S21 C21 S22 115.65(11) . .
C21 C22 S24 122.64(14) . .
C21 C22 S23 121.85(14) . .
S24 C22 S23 115.46(10) . .
C24 C23 S25 128.33(15) . .
C24 C23 S21 117.69(14) . .
S25 C23 S21 113.98(11) . .
C23 C24 S22 116.32(14) . .
C23 C24 S26 128.00(15) . .
S22 C24 S26 115.66(10) . .
C26 C25 S27 127.65(15) . .
C26 C25 S23 116.29(14) . .
S27 C25 S23 115.98(11) . .
C25 C26 S28 125.55(15) . .
C25 C26 S24 117.69(14) . .
S28 C26 S24 116.61(10) . .
C28A C27A S25 112.8(3) . .
C28A C27A H27A 109.0 . .
S25 C27A H27A 109.0 . .
C28A C27A H27B 109.0 . .
S25 C27A H27B 109.0 . .
H27A C27A H27B 107.8 . .
C27A C28A S26 112.7(2) . .
C27A C28A H28A 109.0 . .
S26 C28A H28A 109.0 . .
C27A C28A H28B 109.0 . .
S26 C28A H28B 109.0 . .
H28A C28A H28B 107.8 . .
C28B C27B S25 112.9(8) . .
C28B C27B H27C 109.0 . .
S25 C27B H27C 109.0 . .
C28B C27B H27D 109.0 . .
S25 C27B H27D 109.0 . .
H27C C27B H27D 107.8 . .
C27B C28B S26 114.9(7) . .
C27B C28B H28C 108.5 . .
S26 C28B H28C 108.5 . .
C27B C28B H28D 108.5 . .
S26 C28B H28D 108.5 . .
H28C C28B H28D 107.5 . .
C30A C29A S27 116.1(2) . .
C30A C29A H29A 108.3 . .
S27 C29A H29A 108.3 . .
C30A C29A H29B 108.3 . .
S27 C29A H29B 108.3 . .
H29A C29A H29B 107.4 . .
C29A C30A S28 112.6(2) . .
C29A C30A H30A 109.1 . .
S28 C30A H30A 109.1 . .
C29A C30A H30B 109.1 . .
S28 C30A H30B 109.1 . .
H30A C30A H30B 107.8 . .
C30B C29B S27 114.8(7) . .
C30B C29B H29C 108.6 . .
S27 C29B H29C 108.6 . .
C30B C29B H29D 108.6 . .
S27 C29B H29D 108.6 . .
H29C C29B H29D 107.5 . .
C29B C30B S28 113.6(7) . .
C29B C30B H30C 108.8 . .
S28 C30B H30C 108.8 . .
C29B C30B H30D 108.8 . .
S28 C30B H30D 108.8 . .
H30C C30B H30D 107.7 . .
O3 Fe1 O3 161.17(10) 2_656 .
O3 Fe1 O2 80.67(6) 2_656 .
O3 Fe1 O2 87.33(6) . .
O3 Fe1 O2 87.33(6) 2_656 2_656
O3 Fe1 O2 80.67(6) . 2_656
O2 Fe1 O2 100.75(10) . 2_656
O3 Fe1 O1 95.09(7) 2_656 2_656
O3 Fe1 O1 99.34(7) . 2_656
O2 Fe1 O1 168.19(7) . 2_656
O2 Fe1 O1 90.00(7) 2_656 2_656
O3 Fe1 O1 99.34(7) 2_656 .
O3 Fe1 O1 95.09(7) . .
O2 Fe1 O1 90.00(7) . .
O2 Fe1 O1 168.19(7) 2_656 .
O1 Fe1 O1 79.77(10) 2_656 .
C1 O1 Fe1 116.26(15) . .
C2 O2 Fe1 115.90(14) . .
C3 O3 Fe1 115.24(13) . .
O4 C1 O1 126.3(2) . .
O4 C1 C1 119.99(15) . 2_656
O1 C1 C1 113.71(13) . 2_656
O5 C2 O2 126.1(2) . .
O5 C2 C3 120.5(2) . 2_656
O2 C2 C3 113.43(19) . 2_656
O6 C3 O3 126.7(2) . .
O6 C3 C2 119.1(2) . 2_656
O3 C3 C2 114.20(18) . 2_656
Cl31 Cl31 C31 84.4(3) 2_556 .
Cl31 Cl31 C31 77.5(3) 2_556 2_556
C31 C31 C32 135.7(11) 2_556 2_556
C32 C31 C32 103.6(3) 2_556 .
C31 C31 C36 150.3(16) 2_556 .
C32 C31 C36 120.0 . .
C32 C31 C36 116.17(19) 2_556 2_556
C36 C31 C36 132.63(14) . 2_556
C31 C31 Cl31 90.9(4) 2_556 .
C32 C31 Cl31 132.9(6) 2_556 .
C32 C31 Cl31 123.3(3) . .
C36 C31 Cl31 116.7(3) . .
C36 C31 Cl31 110.6(5) 2_556 .
C31 C31 Cl31 78.8(5) 2_556 2_556
C32 C31 Cl31 140.9(7) 2_556 2_556
C32 C31 Cl31 113.7(4) . 2_556
C36 C31 Cl31 124.6(4) . 2_556
C36 C31 Cl31 101.5(5) 2_556 2_556
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 C31 120.0 . .
C35 C36 H36 120.0 . .
C31 C36 H36 120.0 . .
N41 C45 C41 180.000(8) . .
C42 C41 C42 122.9(10) 2_556 .
C42 C41 C45 118.6(5) 2_556 .
C42 C41 C45 118.6(5) . .
C43 C42 C41 117.3(7) . .
C43 C42 H42 121.3 . .
C41 C42 H42 121.3 . .
C42 C43 C44 120.4(7) . .
C42 C43 H43 119.8 . .
C44 C43 H43 119.8 . .
C43 C44 C43 121.6(10) . 2_556
C43 C44 H44 119.2 . .
C43 C44 H44 119.2 2_556 .
H51A O51 H51B 109(2) . .
H51A O51 H51C 110(2) . .
H51B O51 H51C 108(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S11 C11 1.7396(19) .
S11 C13 1.7582(19) .
S12 C14 1.7454(19) .
S12 C11 1.7471(19) .
S13 C12 1.7458(19) .
S13 C15 1.746(2) .
S14 C12 1.7390(19) .
S14 C16 1.750(2) .
S15 C13 1.7460(19) .
S15 C17 1.819(2) .
S16 C14 1.7552(19) .
S16 C18 1.803(2) .
S17 C15 1.752(2) .
S17 C19 1.809(3) .
S18 C16 1.7410(19) .
S18 C20 1.804(3) .
C11 C12 1.367(3) .
C13 C14 1.357(3) .
C15 C16 1.355(3) .
C17 C18 1.523(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.518(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
S21 C21 1.7392(19) .
S21 C23 1.7497(19) .
S22 C21 1.7427(19) .
S22 C24 1.7496(19) .
S23 C22 1.7449(19) .
S23 C25 1.7504(19) .
S24 C22 1.7410(18) .
S24 C26 1.7509(19) .
S25 C27B 1.700(12) .
S25 C23 1.7405(19) .
S25 C27A 1.842(4) .
S26 C24 1.7554(19) .
S26 C28A 1.782(3) .
S26 C28B 1.876(9) .
S27 C25 1.7485(19) .
S27 C29A 1.794(3) .
S27 C29B 1.855(12) .
S28 C30B 1.724(9) .
S28 C26 1.7403(18) .
S28 C30A 1.845(3) .
C21 C22 1.371(3) .
C23 C24 1.358(3) .
C25 C26 1.358(3) .
C27A C28A 1.519(5) .
C27A H27A 0.9700 .
C27A H27B 0.9700 .
C28A H28A 0.9700 .
C28A H28B 0.9700 .
C27B C28B 1.518(14) .
C27B H27C 0.9700 .
C27B H27D 0.9700 .
C28B H28C 0.9700 .
C28B H28D 0.9700 .
C29A C30A 1.514(5) .
C29A H29A 0.9700 .
C29A H29B 0.9700 .
C30A H30A 0.9700 .
C30A H30B 0.9700 .
C29B C30B 1.506(15) .
C29B H29C 0.9700 .
C29B H29D 0.9700 .
C30B H30C 0.9700 .
C30B H30D 0.9700 .
Fe1 O3 2.0071(15) 2_656
Fe1 O3 2.0071(15) .
Fe1 O2 2.0166(16) .
Fe1 O2 2.0166(16) 2_656
Fe1 O1 2.0275(17) 2_656
Fe1 O1 2.0275(17) .
O1 C1 1.280(3) .
O2 C2 1.276(3) .
O3 C3 1.283(3) .
O4 C1 1.234(3) .
O5 C2 1.231(3) .
O6 C3 1.222(3) .
C1 C1 1.568(5) 2_656
C2 C3 1.569(3) 2_656
C3 C2 1.569(3) 2_656
Cl31 Cl31 0.542(4) 2_556
Cl31 C31 1.700(5) .
Cl31 C31 1.733(5) 2_556
C31 C31 0.313(12) 2_556
C31 C32 1.149(7) 2_556
C31 C32 1.3900 .
C31 C36 1.3900 .
C31 C36 1.669(9) 2_556
C31 Cl31 1.733(4) 2_556
C32 C33 1.3900 .
C32 H32 0.9300 .
C33 C34 1.3900 .
C33 H33 0.9300 .
C34 C35 1.3900 .
C34 H34 0.9300 .
C35 C36 1.3900 .
C35 H35 0.9300 .
C36 H36 0.9300 .
N41 C45 1.00(2) .
C45 C41 1.486(17) .
C41 C42 1.419(8) 2_556
C41 C42 1.419(8) .
C42 C43 1.359(10) .
C42 H42 0.9300 .
C43 C44 1.395(9) .
C43 H43 0.9300 .
C44 C43 1.395(9) 2_556
C44 H44 0.9300 .
O51 H51A 1.17(3) .
O51 H51B 1.17(4) .
O51 H51C 1.17(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C20 H20A O4 0.97 2.46 3.332(3) 149.0 7_656
C27A H27B O6 0.97 2.44 3.208(5) 136.1 1_455
C28A H28B O5 0.97 2.47 3.249(3) 137.5 .
C27B H27C O6 0.97 2.49 3.102(12) 120.9 1_455
C28B H28C O5 0.97 2.51 3.267(9) 134.6 .
C30A H30A O2 0.97 2.43 3.353(3) 159.5 5_656
C29B H29C O6 0.97 2.43 2.978(11) 115.3 5_656
C30B H30D O2 0.97 2.53 3.500(9) 173.3 5_656
C35 H35 O1 0.93 2.57 3.234(5) 129.1 .
C36 H36 O4 0.93 2.44 3.206(6) 139.4 .
O51 H51B O6 1.17(4) 1.70(4) 2.821(5) 158(5) 2_656
O51 H51C O5 1.17(3) 1.67(4) 2.829(6) 169(4) 2_556
O51 H51A O4 1.17(3) 1.71(3) 2.874(4) 173(5) 4_546
