#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:08:22 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/11/1571180.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_1571180
loop_
_publ_author_name
'Blundell, Toby J.'
'Rusbridge, Elizabeth K.'
'Pemberton, Rebecca E.'
'Brannan, Michael J.'
'Morritt, Alexander L.'
'Ogar, Joseph O.'
'Wallis, John D.'
'Akutsu, Hiroki'
'Nakazawa, Yasuhiro'
'Imajo, Shusaku'
'Martin, Lee'
_publ_section_title
;
 Introduction of new guest molecules into BEDT-TTF radical-cation salts
 with tris(oxalato)ferrate
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              1962
_journal_page_last               1975
_journal_paper_doi               10.1039/D4CE00099D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '4(C10 H8 S8), Fe, 3(C2 O4), C6 H5 O, H2 O'
_chemical_formula_sum            'C52 H39 Fe O14 S32'
_chemical_formula_weight         1969.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-01-08 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.910(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.3279(3)
_cell_length_b                   20.0206(5)
_cell_length_c                   35.3409(9)
_cell_measurement_reflns_used    26219
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.73
_cell_volume                     7298.0(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            34328
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.034
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4004.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0397P)²+11.3116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6622
_reflns_number_total             8371
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d4ce00099d1.cif
_cod_data_source_block           M191031C
_cod_depositor_comments
'Adding full bibliography for 1571179--1571183.cif.'
_cod_original_cell_volume        7298.0(4)
_cod_database_code               1571180
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.500000 -0.08307(2) -0.250000 0.03453(12) Uani 1 2 d S T P . .
S1 S 1.25921(6) 0.01221(3) 0.04341(2) 0.03784(15) Uani 1 1 d . . . . .
S2 S 1.02598(6) 0.08845(3) 0.01915(2) 0.03918(15) Uani 1 1 d . . . . .
S3 S 1.38330(6) 0.04322(3) -0.03707(2) 0.03764(14) Uani 1 1 d . . . . .
S4 S 1.14775(6) 0.11774(3) -0.06137(2) 0.03909(15) Uani 1 1 d . . . . .
S5 S 1.17286(6) -0.01842(4) 0.12012(2) 0.04627(17) Uani 1 1 d . . . . .
S6 S 0.89314(7) 0.06992(4) 0.08988(2) 0.0527(2) Uani 1 1 d . . . . .
S7 S 1.52067(6) 0.07264(3) -0.10681(2) 0.04285(16) Uani 1 1 d . . . . .
S8 S 1.24455(8) 0.15723(4) -0.13595(2) 0.05079(19) Uani 1 1 d . . . . .
S9 S 1.66410(6) 0.14322(3) 0.03143(2) 0.03682(14) Uani 1 1 d . . . . .
S10 S 1.42355(6) 0.21423(3) 0.00855(2) 0.03912(15) Uani 1 1 d . . . . .
S11 S 1.77932(6) 0.17428(3) -0.04959(2) 0.03831(15) Uani 1 1 d . . . . .
S12 S 1.54095(6) 0.24629(3) -0.07299(2) 0.03958(15) Uani 1 1 d . . . . .
S13 S 1.58714(6) 0.11088(4) 0.10873(2) 0.04218(16) Uani 1 1 d . . . . .
S14 S 1.29621(6) 0.19362(4) 0.07985(2) 0.04566(17) Uani 1 1 d . . . . .
S15 S 1.90610(7) 0.19462(4) -0.12178(2) 0.05040(18) Uani 1 1 d . . . . .
S16 S 1.61570(9) 0.27564(4) -0.15003(2) 0.0583(2) Uani 1 1 d . . . . .
O1 O 1.59928(17) -0.01721(9) -0.21692(5) 0.0425(4) Uani 1 1 d . . . . .
O2 O 1.7700(2) 0.05101(11) -0.21654(6) 0.0593(6) Uani 1 1 d . . . . .
O3 O 1.57341(18) -0.16083(9) -0.21907(5) 0.0453(4) Uani 1 1 d . . . . .
O4 O 1.5862(2) -0.27234(10) -0.21842(6) 0.0639(6) Uani 1 1 d . . . . .
O5 O 1.34729(17) -0.06877(9) -0.21800(5) 0.0414(4) Uani 1 1 d . . . . .
O6 O 1.1749(2) -0.00222(11) -0.21333(6) 0.0612(6) Uani 1 1 d . . . . .
C21 C 1.7007(3) 0.00723(13) -0.23107(7) 0.0392(6) Uani 1 1 d . . . . .
C22 C 1.5464(3) -0.21940(13) -0.23191(7) 0.0438(6) Uani 1 1 d . . . . .
C23 C 1.2679(3) -0.02324(13) -0.22982(7) 0.0399(6) Uani 1 1 d . . . . .
C1 C 1.1793(2) 0.05977(12) 0.00828(6) 0.0320(5) Uani 1 1 d . . . . .
C2 C 1.2312(2) 0.07287(12) -0.02572(6) 0.0320(5) Uani 1 1 d . . . . .
C3 C 1.1372(2) 0.01918(12) 0.07604(6) 0.0321(5) Uani 1 1 d . . . . .
C4 C 1.0303(2) 0.05386(12) 0.06466(6) 0.0336(5) Uani 1 1 d . . . . .
C5 C 1.3836(2) 0.08387(11) -0.08079(7) 0.0327(5) Uani 1 1 d . . . . .
C6 C 1.2750(2) 0.11752(12) -0.09240(7) 0.0341(5) Uani 1 1 d . . . . .
C7A C 1.0580(11) 0.0330(7) 0.1474(2) 0.051(3) Uani 0.319(10) 1 d . . P A 1
H7A H 1.062599 0.018124 0.173514 0.061 Uiso 0.319(10) 1 calc R U P A 1
H7B H 1.086168 0.079165 0.147050 0.061 Uiso 0.319(10) 1 calc R U P A 1
C8A C 0.9180(15) 0.0296(9) 0.1323(4) 0.052(4) Uani 0.319(10) 1 d . . P A 1
H8A H 0.863099 0.049544 0.150744 0.063 Uiso 0.319(10) 1 calc R U P A 1
H8B H 0.892813 -0.016830 0.129298 0.063 Uiso 0.319(10) 1 calc R U P A 1
C7B C 1.0245(4) -0.0125(3) 0.14341(12) 0.0413(14) Uani 0.681(10) 1 d . . P A 2
H7C H 0.965619 -0.046823 0.133558 0.050 Uiso 0.681(10) 1 calc R U P A 2
H7D H 1.041197 -0.020898 0.170241 0.050 Uiso 0.681(10) 1 calc R U P A 2
C8B C 0.9600(7) 0.0549(4) 0.13836(19) 0.0447(14) Uani 0.681(10) 1 d . . P A 2
H8C H 1.022806 0.089486 0.145003 0.054 Uiso 0.681(10) 1 calc R U P A 2
H8D H 0.890485 0.058269 0.155728 0.054 Uiso 0.681(10) 1 calc R U P A 2
C9A C 1.4790(11) 0.0965(8) -0.1533(2) 0.055(3) Uani 0.390(14) 1 d . . P B 3
H9A H 1.513485 0.140770 -0.157469 0.066 Uiso 0.390(14) 1 calc R U P B 3
H9B H 1.520465 0.066126 -0.170343 0.066 Uiso 0.390(14) 1 calc R U P B 3
C10A C 1.3384(14) 0.0972(7) -0.1633(4) 0.054(3) Uani 0.390(14) 1 d . . P B 3
H10A H 1.304056 0.052789 -0.159484 0.065 Uiso 0.390(14) 1 calc R U P B 3
H10B H 1.325567 0.107776 -0.190012 0.065 Uiso 0.390(14) 1 calc R U P B 3
C9B C 1.4309(7) 0.0603(4) -0.15301(13) 0.0433(17) Uani 0.610(14) 1 d . . P B 4
H9C H 1.490791 0.046073 -0.171682 0.052 Uiso 0.610(14) 1 calc R U P B 4
H9D H 1.366944 0.025287 -0.150579 0.052 Uiso 0.610(14) 1 calc R U P B 4
C10B C 1.3626(8) 0.1247(4) -0.1667(2) 0.0435(16) Uani 0.610(14) 1 d . . P B 4
H10C H 1.320112 0.116252 -0.191336 0.052 Uiso 0.610(14) 1 calc R U P B 4
H10D H 1.427966 0.158712 -0.169998 0.052 Uiso 0.610(14) 1 calc R U P B 4
C11 C 1.5773(2) 0.18805(12) -0.00342(6) 0.0319(5) Uani 1 1 d . . . . .
C12 C 1.6264(2) 0.20163(11) -0.03781(6) 0.0321(5) Uani 1 1 d . . . . .
C13 C 1.5451(2) 0.14808(11) 0.06496(6) 0.0315(5) Uani 1 1 d . . . . .
C14 C 1.4342(2) 0.18016(12) 0.05441(6) 0.0328(5) Uani 1 1 d . . . . .
C15 C 1.7714(2) 0.20902(12) -0.09493(7) 0.0356(5) Uani 1 1 d . . . . .
C16 C 1.6610(2) 0.24100(12) -0.10596(7) 0.0362(5) Uani 1 1 d . . . . .
C17 C 1.4307(3) 0.10543(13) 0.12901(7) 0.0414(6) Uani 1 1 d . . . . .
H17A H 1.380600 0.070858 0.115791 0.050 Uiso 1 1 calc R U . . .
H17B H 1.443238 0.091795 0.155275 0.050 Uiso 1 1 calc R U . . .
C18 C 1.3533(3) 0.16951(13) 0.12741(7) 0.0434(6) Uani 1 1 d . . . . .
H18A H 1.406629 0.205220 0.138286 0.052 Uiso 1 1 calc R U . . .
H18B H 1.279035 0.164414 0.142910 0.052 Uiso 1 1 calc R U . . .
C19 C 1.8275(4) 0.19674(18) -0.16814(9) 0.0686(10) Uani 1 1 d . . . . .
H19A H 1.891572 0.189540 -0.186845 0.082 Uiso 1 1 calc R U . . .
H19B H 1.765113 0.160537 -0.170409 0.082 Uiso 1 1 calc R U . . .
C20 C 1.7584(4) 0.2622(2) -0.17652(8) 0.0725(10) Uani 1 1 d . . . . .
H20A H 1.733542 0.263785 -0.203345 0.087 Uiso 1 1 calc R U . . .
H20B H 1.818707 0.298487 -0.171143 0.087 Uiso 1 1 calc R U . . .
O7 O 0.8359(5) -0.1285(3) -0.20836(19) 0.0992(19) Uani 0.5 1 d . . P . .
H7 H 0.760213 -0.140968 -0.209451 0.149 Uiso 0.5 1 calc R U P . .
C24 C 1.000000 -0.1367(4) -0.250000 0.104(2) Uani 1 2 d S T P . .
H24 H 1.000000 -0.090268 -0.249999 0.124 Uiso 1 2 calc R U P . .
C25 C 0.9088(4) -0.1695(3) -0.23128(12) 0.0848(12) Uani 1 1 d . . . . .
C26 C 0.9052(4) -0.2375(3) -0.23089(11) 0.0875(13) Uani 1 1 d . . . . .
H26 H 0.841448 -0.260057 -0.218291 0.105 Uiso 1 1 calc R U . . .
C27 C 1.000000 -0.2730(4) -0.250000 0.105(2) Uani 1 2 d S T P . .
H27 H 1.000002 -0.319441 -0.249998 0.126 Uiso 1 2 calc R U P . .
O8 O 1.000000 0.09578(18) -0.250000 0.0758(10) Uani 1 2 d S T P . .
H8E H 1.061111 0.135538 -0.238185 0.114 Uiso 0.5 1 d G U P . .
H8F H 1.099273 0.078376 -0.254868 0.114 Uiso 0.5 1 d G U P . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(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
O5 Fe1 O5 163.61(10) 2_854 . ?
O5 Fe1 O1 80.90(7) 2_854 . ?
O5 Fe1 O1 88.34(7) . . ?
O5 Fe1 O1 88.34(7) 2_854 2_854 ?
O5 Fe1 O1 80.90(7) . 2_854 ?
O1 Fe1 O1 97.95(11) . 2_854 ?
O5 Fe1 O3 95.09(7) 2_854 2_854 ?
O5 Fe1 O3 97.48(8) . 2_854 ?
O1 Fe1 O3 169.69(8) . 2_854 ?
O1 Fe1 O3 91.40(7) 2_854 2_854 ?
O5 Fe1 O3 97.48(8) 2_854 . ?
O5 Fe1 O3 95.09(7) . . ?
O1 Fe1 O3 91.40(7) . . ?
O1 Fe1 O3 169.69(8) 2_854 . ?
O3 Fe1 O3 79.65(10) 2_854 . ?
C1 S1 C3 95.45(11) . . ?
C1 S2 C4 95.23(11) . . ?
C2 S3 C5 94.98(11) . . ?
C2 S4 C6 95.29(11) . . ?
C3 S5 C7B 103.61(15) . . ?
C3 S5 C7A 96.4(3) . . ?
C8A S6 C4 105.8(5) . . ?
C4 S6 C8B 99.8(2) . . ?
C5 S7 C9A 107.1(3) . . ?
C5 S7 C9B 95.7(2) . . ?
C6 S8 C10B 105.7(2) . . ?
C6 S8 C10A 95.1(5) . . ?
C11 S9 C13 95.52(11) . . ?
C11 S10 C14 95.26(11) . . ?
C12 S11 C15 95.36(11) . . ?
C12 S12 C16 95.42(11) . . ?
C13 S13 C17 100.92(12) . . ?
C14 S14 C18 101.56(12) . . ?
C15 S15 C19 98.99(14) . . ?
C16 S16 C20 102.38(14) . . ?
C21 O1 Fe1 115.29(15) . . ?
C22 O3 Fe1 116.27(17) . . ?
C23 O5 Fe1 115.20(15) . . ?
O2 C21 O1 125.5(2) . . ?
O2 C21 C23 120.5(2) . 2_854 ?
O1 C21 C23 114.0(2) . 2_854 ?
O4 C22 O3 126.2(3) . . ?
O4 C22 C22 119.98(17) . 2_854 ?
O3 C22 C22 113.81(15) . 2_854 ?
O6 C23 O5 126.5(2) . . ?
O6 C23 C21 119.4(2) . 2_854 ?
O5 C23 C21 114.1(2) . 2_854 ?
C2 C1 S1 122.71(18) . . ?
C2 C1 S2 122.07(18) . . ?
S1 C1 S2 115.20(13) . . ?
C1 C2 S4 122.32(18) . . ?
C1 C2 S3 122.31(18) . . ?
S4 C2 S3 115.33(13) . . ?
C4 C3 S5 128.19(18) . . ?
C4 C3 S1 116.69(17) . . ?
S5 C3 S1 115.09(13) . . ?
C3 C4 S6 128.14(18) . . ?
C3 C4 S2 117.39(18) . . ?
S6 C4 S2 114.47(13) . . ?
C6 C5 S7 125.97(19) . . ?
C6 C5 S3 117.46(18) . . ?
S7 C5 S3 116.43(14) . . ?
C5 C6 S8 127.07(18) . . ?
C5 C6 S4 116.57(18) . . ?
S8 C6 S4 116.28(14) . . ?
C8A C7A S5 114.4(10) . . ?
C8A C7A H7A 108.6 . . ?
S5 C7A H7A 108.7 . . ?
C8A C7A H7B 108.7 . . ?
S5 C7A H7B 108.7 . . ?
H7A C7A H7B 107.6 . . ?
C7A C8A S6 112.6(10) . . ?
C7A C8A H8A 109.1 . . ?
S6 C8A H8A 109.1 . . ?
C7A C8A H8B 109.1 . . ?
S6 C8A H8B 109.1 . . ?
H8A C8A H8B 107.8 . . ?
C8B C7B S5 112.9(4) . . ?
C8B C7B H7C 109.0 . . ?
S5 C7B H7C 109.0 . . ?
C8B C7B H7D 109.0 . . ?
S5 C7B H7D 109.0 . . ?
H7C C7B H7D 107.8 . . ?
C7B C8B S6 113.5(5) . . ?
C7B C8B H8C 108.9 . . ?
S6 C8B H8C 108.9 . . ?
C7B C8B H8D 108.9 . . ?
S6 C8B H8D 108.9 . . ?
H8C C8B H8D 107.7 . . ?
C10A C9A S7 114.9(10) . . ?
C10A C9A H9A 108.5 . . ?
S7 C9A H9A 108.5 . . ?
C10A C9A H9B 108.5 . . ?
S7 C9A H9B 108.5 . . ?
H9A C9A H9B 107.5 . . ?
C9A C10A S8 114.7(9) . . ?
C9A C10A H10A 108.6 . . ?
S8 C10A H10A 108.6 . . ?
C9A C10A H10B 108.6 . . ?
S8 C10A H10B 108.6 . . ?
H10A C10A H10B 107.6 . . ?
C10B C9B S7 111.5(6) . . ?
C10B C9B H9C 109.3 . . ?
S7 C9B H9C 109.3 . . ?
C10B C9B H9D 109.3 . . ?
S7 C9B H9D 109.3 . . ?
H9C C9B H9D 108.0 . . ?
C9B C10B S8 115.4(5) . . ?
C9B C10B H10C 108.4 . . ?
S8 C10B H10C 108.4 . . ?
C9B C10B H10D 108.4 . . ?
S8 C10B H10D 108.4 . . ?
H10C C10B H10D 107.5 . . ?
C12 C11 S9 122.13(18) . . ?
C12 C11 S10 122.60(18) . . ?
S9 C11 S10 115.27(13) . . ?
C11 C12 S12 122.76(18) . . ?
C11 C12 S11 122.09(18) . . ?
S12 C12 S11 115.15(13) . . ?
C14 C13 S13 128.01(18) . . ?
C14 C13 S9 117.00(17) . . ?
S13 C13 S9 114.98(13) . . ?
C13 C14 S14 129.45(18) . . ?
C13 C14 S10 116.92(17) . . ?
S14 C14 S10 113.62(13) . . ?
C16 C15 S11 117.01(18) . . ?
C16 C15 S15 127.35(19) . . ?
S11 C15 S15 115.57(14) . . ?
C15 C16 S16 129.1(2) . . ?
C15 C16 S12 117.04(18) . . ?
S16 C16 S12 113.82(14) . . ?
C18 C17 S13 114.65(18) . . ?
C18 C17 H17A 108.6 . . ?
S13 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
S13 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 S14 113.95(18) . . ?
C17 C18 H18A 108.8 . . ?
S14 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
S14 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 S15 112.7(2) . . ?
C20 C19 H19A 109.0 . . ?
S15 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
S15 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 S16 114.6(2) . . ?
C19 C20 H20A 108.6 . . ?
S16 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
S16 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C25 O7 H7 109.5 . . ?
C25 C24 C25 121.8(7) . 2_754 ?
C25 C24 H24 119.1 . . ?
C25 C24 H24 119.1 2_754 . ?
C24 C25 C26 120.7(5) . . ?
C24 C25 O7 114.1(5) . . ?
C26 C25 O7 124.4(5) . . ?
C25 C26 C27 118.6(5) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C26 C27 C26 119.5(6) . 2_754 ?
C26 C27 H27 120.3 . . ?
C26 C27 H27 120.3 2_754 . ?
H8E O8 H8F 76.4 . . ?
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
Fe1 O5 2.0072(17) 2_854 ?
Fe1 O5 2.0072(17) . ?
Fe1 O1 2.0086(17) . ?
Fe1 O1 2.0087(17) 2_854 ?
Fe1 O3 2.0270(18) 2_854 ?
Fe1 O3 2.0271(18) . ?
S1 C1 1.739(2) . ?
S1 C3 1.756(2) . ?
S2 C1 1.746(2) . ?
S2 C4 1.750(2) . ?
S3 C2 1.745(2) . ?
S3 C5 1.746(2) . ?
S4 C2 1.739(2) . ?
S4 C6 1.754(2) . ?
S5 C3 1.753(2) . ?
S5 C7B 1.780(4) . ?
S5 C7A 1.873(10) . ?
S6 C8A 1.712(14) . ?
S6 C4 1.741(2) . ?
S6 C8B 1.839(7) . ?
S7 C5 1.741(2) . ?
S7 C9A 1.744(8) . ?
S7 C9B 1.853(5) . ?
S8 C6 1.747(2) . ?
S8 C10B 1.796(7) . ?
S8 C10A 1.847(13) . ?
S9 C11 1.736(2) . ?
S9 C13 1.753(2) . ?
S10 C11 1.745(2) . ?
S10 C14 1.757(2) . ?
S11 C12 1.742(2) . ?
S11 C15 1.745(2) . ?
S12 C12 1.736(2) . ?
S12 C16 1.747(3) . ?
S13 C13 1.752(2) . ?
S13 C17 1.803(3) . ?
S14 C14 1.745(2) . ?
S14 C18 1.818(3) . ?
S15 C15 1.747(2) . ?
S15 C19 1.792(4) . ?
S16 C16 1.747(2) . ?
S16 C20 1.806(4) . ?
O1 C21 1.281(3) . ?
O2 C21 1.227(3) . ?
O3 C22 1.283(3) . ?
O4 C22 1.225(3) . ?
O5 C23 1.282(3) . ?
O6 C23 1.223(3) . ?
C21 C23 1.560(3) 2_854 ?
C22 C22 1.558(6) 2_854 ?
C1 C2 1.366(3) . ?
C3 C4 1.348(3) . ?
C5 C6 1.354(3) . ?
C7A C8A 1.52(2) . ?
C7A H7A 0.9700 . ?
C7A H7B 0.9700 . ?
C8A H8A 0.9700 . ?
C8A H8B 0.9700 . ?
C7B C8B 1.511(9) . ?
C7B H7C 0.9700 . ?
C7B H7D 0.9700 . ?
C8B H8C 0.9700 . ?
C8B H8D 0.9700 . ?
C9A C10A 1.477(19) . ?
C9A H9A 0.9700 . ?
C9A H9B 0.9700 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C9B C10B 1.536(11) . ?
C9B H9C 0.9700 . ?
C9B H9D 0.9700 . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11 C12 1.368(3) . ?
C13 C14 1.348(3) . ?
C15 C16 1.348(3) . ?
C17 C18 1.512(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.513(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O7 C25 1.399(7) . ?
O7 H7 0.8200 . ?
C24 C25 1.349(5) . ?
C24 C25 1.349(5) 2_754 ?
C24 H24 0.9300 . ?
C25 C26 1.363(6) . ?
C26 C27 1.410(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
O8 H8E 1.09(8) . ?
O8 H8F 1.1046 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H7 O3 . . 1_455 2.794(6) 0.820 1.982 170.6 no
O8 H8E O4 . . 3_455 2.985(4) 1.086 1.985 151.6 no
O8 H8E O4 . 2_754 4_754 2.985(4) 1.086 1.985 151.6 no
O8 H8F O2 . . 2_854 2.852(2) 1.105 1.812 155.0 no
O8 H8F O6 . . . 2.925(3) 1.105 2.292 114.3 no
O8 H8F O2 . 2_754 1_455 2.852(2) 1.105 1.812 155.0 no
O8 H8F O6 . 2_754 2_754 2.925(3) 1.105 2.292 114.3 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C21 O2 175.3(2) . . . . ?
Fe1 O1 C21 C23 -4.2(3) . . . 2_854 ?
Fe1 O3 C22 O4 176.4(2) . . . . ?
Fe1 O3 C22 C22 -3.7(3) . . . 2_854 ?
Fe1 O5 C23 O6 -173.4(2) . . . . ?
Fe1 O5 C23 C21 5.6(3) . . . 2_854 ?
C3 S1 C1 C2 179.4(2) . . . . ?
C3 S1 C1 S2 -1.81(16) . . . . ?
C4 S2 C1 C2 -179.7(2) . . . . ?
C4 S2 C1 S1 1.55(16) . . . . ?
S1 C1 C2 S4 177.41(13) . . . . ?
S2 C1 C2 S4 -1.3(3) . . . . ?
S1 C1 C2 S3 -0.2(3) . . . . ?
S2 C1 C2 S3 -178.94(13) . . . . ?
C6 S4 C2 C1 176.7(2) . . . . ?
C6 S4 C2 S3 -5.50(16) . . . . ?
C5 S3 C2 C1 -176.1(2) . . . . ?
C5 S3 C2 S4 6.08(15) . . . . ?
C7B S5 C3 C4 9.6(3) . . . . ?
C7A S5 C3 C4 -21.1(5) . . . . ?
C7B S5 C3 S1 -172.4(2) . . . . ?
C7A S5 C3 S1 157.0(4) . . . . ?
C1 S1 C3 C4 1.5(2) . . . . ?
C1 S1 C3 S5 -176.85(14) . . . . ?
S5 C3 C4 S6 -1.9(4) . . . . ?
S1 C3 C4 S6 -179.97(15) . . . . ?
S5 C3 C4 S2 177.43(15) . . . . ?
S1 C3 C4 S2 -0.6(3) . . . . ?
C8A S6 C4 C3 -2.2(7) . . . . ?
C8B S6 C4 C3 19.6(3) . . . . ?
C8A S6 C4 S2 178.4(7) . . . . ?
C8B S6 C4 S2 -159.7(3) . . . . ?
C1 S2 C4 C3 -0.6(2) . . . . ?
C1 S2 C4 S6 178.87(14) . . . . ?
C9A S7 C5 C6 -12.5(6) . . . . ?
C9B S7 C5 C6 -38.7(3) . . . . ?
C9A S7 C5 S3 163.1(6) . . . . ?
C9B S7 C5 S3 136.9(3) . . . . ?
C2 S3 C5 C6 -4.5(2) . . . . ?
C2 S3 C5 S7 179.55(14) . . . . ?
S7 C5 C6 S8 0.5(4) . . . . ?
S3 C5 C6 S8 -175.06(14) . . . . ?
S7 C5 C6 S4 176.95(14) . . . . ?
S3 C5 C6 S4 1.4(3) . . . . ?
C10B S8 C6 C5 16.2(4) . . . . ?
C10A S8 C6 C5 32.9(5) . . . . ?
C10B S8 C6 S4 -160.3(3) . . . . ?
C10A S8 C6 S4 -143.6(4) . . . . ?
C2 S4 C6 C5 2.5(2) . . . . ?
C2 S4 C6 S8 179.34(15) . . . . ?
C3 S5 C7A C8A 57.1(11) . . . . ?
S5 C7A C8A S6 -70.6(16) . . . . ?
C4 S6 C8A C7A 37.7(14) . . . . ?
C3 S5 C7B C8B -43.3(5) . . . . ?
S5 C7B C8B S6 70.4(6) . . . . ?
C4 S6 C8B C7B -53.5(5) . . . . ?
C5 S7 C9A C10A -20.0(14) . . . . ?
S7 C9A C10A S8 62.5(17) . . . . ?
C6 S8 C10A C9A -64.9(12) . . . . ?
C5 S7 C9B C10B 67.7(6) . . . . ?
S7 C9B C10B S8 -60.5(9) . . . . ?
C6 S8 C10B C9B 16.3(8) . . . . ?
C13 S9 C11 C12 178.9(2) . . . . ?
C13 S9 C11 S10 -1.18(15) . . . . ?
C14 S10 C11 C12 -179.3(2) . . . . ?
C14 S10 C11 S9 0.83(15) . . . . ?
S9 C11 C12 S12 179.93(13) . . . . ?
S10 C11 C12 S12 0.0(3) . . . . ?
S9 C11 C12 S11 0.7(3) . . . . ?
S10 C11 C12 S11 -179.19(13) . . . . ?
C16 S12 C12 C11 -179.0(2) . . . . ?
C16 S12 C12 S11 0.28(16) . . . . ?
C15 S11 C12 C11 179.9(2) . . . . ?
C15 S11 C12 S12 0.57(15) . . . . ?
C17 S13 C13 C14 16.2(3) . . . . ?
C17 S13 C13 S9 -164.65(14) . . . . ?
C11 S9 C13 C14 1.2(2) . . . . ?
C11 S9 C13 S13 -178.00(14) . . . . ?
S13 C13 C14 S14 -1.6(4) . . . . ?
S9 C13 C14 S14 179.24(15) . . . . ?
S13 C13 C14 S10 178.25(14) . . . . ?
S9 C13 C14 S10 -0.9(3) . . . . ?
C18 S14 C14 C13 11.9(3) . . . . ?
C18 S14 C14 S10 -168.01(14) . . . . ?
C11 S10 C14 C13 0.0(2) . . . . ?
C11 S10 C14 S14 179.94(14) . . . . ?
C12 S11 C15 C16 -1.6(2) . . . . ?
C12 S11 C15 S15 -178.61(14) . . . . ?
C19 S15 C15 C16 -25.7(3) . . . . ?
C19 S15 C15 S11 151.03(17) . . . . ?
S11 C15 C16 S16 -174.72(15) . . . . ?
S15 C15 C16 S16 1.9(4) . . . . ?
S11 C15 C16 S12 2.1(3) . . . . ?
S15 C15 C16 S12 178.71(14) . . . . ?
C20 S16 C16 C15 -3.2(3) . . . . ?
C20 S16 C16 S12 179.92(16) . . . . ?
C12 S12 C16 C15 -1.4(2) . . . . ?
C12 S12 C16 S16 175.88(14) . . . . ?
C13 S13 C17 C18 -49.5(2) . . . . ?
S13 C17 C18 S14 69.0(2) . . . . ?
C14 S14 C18 C17 -44.5(2) . . . . ?
C15 S15 C19 C20 58.4(3) . . . . ?
S15 C19 C20 S16 -69.9(3) . . . . ?
C16 S16 C20 C19 37.0(3) . . . . ?
C25 C24 C25 C26 -0.5(3) 2_754 . . . ?
C25 C24 C25 O7 169.9(4) 2_754 . . . ?
C24 C25 C26 C27 1.0(5) . . . . ?
O7 C25 C26 C27 -168.4(4) . . . . ?
C25 C26 C27 C26 -0.5(3) . . . 2_754 ?
