#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:02:44 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224953 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/87/7058733.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_7058733
loop_
_publ_author_name
'Watanabe, Motonori'
'Goto, Kenta'
'Miyazaki, Takaaki'
'Shibahara, Masahiko'
'Chang, Yuan Jay'
'Chow, Tahsin J.'
'Ishihara, Tatsumi'
_publ_section_title
;
 Electrocatalytic hydrogen production using [FeFe]-hydrogenase mimics
 based on tetracene derivatives
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13810
_journal_paper_doi               10.1039/C9NJ02790D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C30 H8 Fe4 O12 S4'
_chemical_formula_sum            'C30 H8 Fe4 O12 S4'
_chemical_formula_weight         912.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-05-25 deposited with the CCDC.    2019-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.386(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.232(5)
_cell_length_b                   9.726(4)
_cell_length_c                   13.980(5)
_cell_measurement_reflns_used    2574
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.59
_cell_volume                     1587.2(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9852
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         3.054
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.119
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             904.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0220P)²+3.7570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                3125
_reflns_number_total             3560
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c9nj02790d2.cif
_cod_data_source_block           goto1605b
_cod_depositor_comments
'Adding full bibliography for 7058732--7058733.cif.'
_cod_original_cell_volume        1587.1(11)
_cod_database_code               7058733
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.85078(4) 0.19022(5) 0.08219(4) 0.01864(13) Uani 1 4 d .
Fe2 Fe 0.71454(4) 0.36093(5) 0.12001(3) 0.01700(13) Uani 1 4 d .
S1 S 0.73634(7) 0.14478(9) 0.17699(6) 0.01699(18) Uani 1 4 d .
S2 S 0.68654(7) 0.25767(9) -0.02873(6) 0.01770(19) Uani 1 4 d .
O1 O 0.8924(2) -0.0936(3) 0.02789(19) 0.0309(6) Uani 1 4 d .
O2 O 1.0457(2) 0.2239(4) 0.2642(2) 0.0453(8) Uani 1 4 d .
O3 O 0.9614(3) 0.3515(3) -0.0412(2) 0.0393(7) Uani 1 4 d .
O4 O 0.8365(3) 0.4522(3) 0.32409(18) 0.0345(7) Uani 1 4 d .
O5 O 0.7788(3) 0.6185(3) 0.0406(2) 0.0428(8) Uani 1 4 d .
O6 O 0.4716(2) 0.4228(3) 0.0953(2) 0.0292(6) Uani 1 4 d .
C1 C 0.6281(3) 0.0264(3) 0.1135(2) 0.0147(7) Uani 1 4 d .
C2 C 0.6216(3) -0.0904(4) 0.1716(2) 0.0149(6) Uani 1 4 d .
C3 C 0.7112(3) -0.1263(4) 0.2611(2) 0.0200(7) Uani 1 4 d .
C4 C 0.7040(3) -0.2389(4) 0.3157(3) 0.0216(7) Uani 1 4 d .
C5 C 0.6033(3) -0.3206(4) 0.2880(3) 0.0217(7) Uani 1 4 d .
C6 C 0.5155(3) -0.2907(4) 0.2048(2) 0.0190(7) Uani 1 4 d .
C7 C 0.5223(3) -0.1779(3) 0.1408(2) 0.0150(7) Uani 1 4 d .
C8 C 0.4366(3) -0.1507(3) 0.0495(2) 0.0149(6) Uani 1 4 d .
C9 C 0.5499(3) 0.0465(3) 0.0165(2) 0.0138(6) Uani 1 4 d .
C10 C 0.8776(3) 0.0172(4) 0.0477(3) 0.0224(8) Uani 1 4 d .
C11 C 0.9703(3) 0.2094(4) 0.1934(3) 0.0302(9) Uani 1 4 d .
C12 C 0.9205(3) 0.2880(4) 0.0071(3) 0.0253(8) Uani 1 4 d .
C13 C 0.7875(3) 0.4163(4) 0.2452(3) 0.0225(8) Uani 1 4 d .
C14 C 0.7531(3) 0.5189(4) 0.0705(3) 0.0254(8) Uani 1 4 d .
C15 C 0.5667(3) 0.4001(4) 0.1087(3) 0.0212(7) Uani 1 4 d .
H3 H 0.77718 -0.06943 0.28248 0.0240 Uiso 1 4 calc R
H4 H 0.76617 -0.2632 0.37245 0.0260 Uiso 1 4 calc R
H5 H 0.59722 -0.39729 0.32813 0.0260 Uiso 1 4 calc R
H6 H 0.44819 -0.34553 0.18876 0.0228 Uiso 1 4 calc R
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)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Fe2 Fe1 S1 55.68(3) yes . .
Fe2 Fe1 S2 55.86(3) yes . .
Fe2 Fe1 C10 148.67(12) yes . .
Fe2 Fe1 C11 99.66(15) yes . .
Fe2 Fe1 C12 103.38(13) yes . .
S1 Fe1 S2 82.97(5) yes . .
S1 Fe1 C10 99.74(13) yes . .
S1 Fe1 C11 89.94(15) yes . .
S1 Fe1 C12 159.00(13) yes . .
S2 Fe1 C10 106.57(10) yes . .
S2 Fe1 C11 153.95(14) yes . .
S2 Fe1 C12 85.69(11) yes . .
C10 Fe1 C11 99.32(17) yes . .
C10 Fe1 C12 100.41(18) yes . .
C11 Fe1 C12 92.58(18) yes . .
Fe1 Fe2 S1 55.86(4) yes . .
Fe1 Fe2 S2 55.74(3) yes . .
Fe1 Fe2 C13 103.60(13) yes . .
Fe1 Fe2 C14 102.47(14) yes . .
Fe1 Fe2 C15 145.88(11) yes . .
S1 Fe2 S2 83.00(4) yes . .
S1 Fe2 C13 87.89(12) yes . .
S1 Fe2 C14 156.96(13) yes . .
S1 Fe2 C15 103.82(12) yes . .
S2 Fe2 C13 158.96(13) yes . .
S2 Fe2 C14 90.62(12) yes . .
S2 Fe2 C15 98.13(11) yes . .
C13 Fe2 C14 90.42(16) yes . .
C13 Fe2 C15 102.46(17) yes . .
C14 Fe2 C15 98.97(17) yes . .
Fe1 S1 Fe2 68.46(3) yes . .
Fe1 S1 C1 109.62(13) yes . .
Fe2 S1 C1 116.04(11) yes . .
Fe1 S2 Fe2 68.40(3) yes . .
Fe1 S2 C8 118.82(11) yes . 3_655
Fe2 S2 C8 107.45(12) yes . 3_655
S1 C1 C2 113.2(2) yes . .
S1 C1 C9 125.2(3) yes . .
C2 C1 C9 121.5(3) yes . .
C1 C2 C3 122.5(3) yes . .
C1 C2 C7 119.4(3) yes . .
C3 C2 C7 118.1(3) yes . .
C2 C3 C4 121.8(3) yes . .
C3 C4 C5 119.8(3) yes . .
C4 C5 C6 120.9(3) yes . .
C5 C6 C7 121.3(3) yes . .
C2 C7 C6 117.9(3) yes . .
C2 C7 C8 119.4(3) yes . .
C6 C7 C8 122.7(3) yes . .
S2 C8 C7 113.6(3) yes 3_655 .
S2 C8 C9 124.8(2) yes 3_655 3_655
C7 C8 C9 121.6(3) yes . 3_655
C1 C9 C8 123.0(3) yes . 3_655
C1 C9 C9 118.2(3) yes . 3_655
C8 C9 C9 118.7(2) yes 3_655 3_655
Fe1 C10 O1 177.8(4) yes . .
Fe1 C11 O2 178.9(4) yes . .
Fe1 C12 O3 178.0(3) yes . .
Fe2 C13 O4 178.2(4) yes . .
Fe2 C14 O5 178.9(3) yes . .
Fe2 C15 O6 175.7(3) yes . .
C2 C3 H3 119.107 no . .
C4 C3 H3 119.104 no . .
C3 C4 H4 120.128 no . .
C5 C4 H4 120.116 no . .
C4 C5 H5 119.527 no . .
C6 C5 H5 119.526 no . .
C5 C6 H6 119.351 no . .
C7 C6 H6 119.353 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Fe1 Fe2 2.5179(10) yes .
Fe1 S1 2.2405(13) yes .
Fe1 S2 2.2380(11) yes .
Fe1 C10 1.807(4) yes .
Fe1 C11 1.797(3) yes .
Fe1 C12 1.808(4) yes .
Fe2 S1 2.2357(13) yes .
Fe2 S2 2.2414(12) yes .
Fe2 C13 1.793(3) yes .
Fe2 C14 1.805(4) yes .
Fe2 C15 1.808(4) yes .
S1 C1 1.779(3) yes .
S2 C8 1.782(4) yes 3_655
O1 C10 1.140(5) yes .
O2 C11 1.142(4) yes .
O3 C12 1.135(6) yes .
O4 C13 1.141(4) yes .
O5 C14 1.136(5) yes .
O6 C15 1.142(5) yes .
C1 C2 1.412(5) yes .
C1 C9 1.419(4) yes .
C2 C3 1.439(4) yes .
C2 C7 1.439(5) yes .
C3 C4 1.352(5) yes .
C4 C5 1.419(5) yes .
C5 C6 1.357(4) yes .
C6 C7 1.434(5) yes .
C7 C8 1.414(4) yes .
C8 C9 1.414(5) yes 3_655
C9 C9 1.477(4) yes 3_655
C3 H3 0.950 no .
C4 H4 0.950 no .
C5 H5 0.950 no .
C6 H6 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
S1 C3 2.940(4) no .
S1 C8 3.240(3) no 3_655
S2 O3 3.537(4) no .
S2 C1 3.221(4) no .
S2 C6 2.939(3) no 3_655
O2 C12 3.516(5) no .
O3 C11 3.531(5) no .
O4 C14 3.445(4) no .
O5 C13 3.446(5) no .
C1 C8 2.828(5) no .
C1 C10 3.441(5) no .
C2 C5 2.816(5) no .
C2 C9 2.864(4) no 3_655
C3 C6 2.789(5) no .
C4 C7 2.832(4) no .
C7 C9 2.871(5) no .
C8 C15 3.274(5) no 3_655
C11 C13 3.246(6) no .
C12 C14 3.332(6) no .
O1 O1 3.475(4) no 3_755
O1 O2 3.295(4) no 2_745
O1 O3 3.054(4) no 3_755
O1 O4 3.372(4) no 2_745
O1 O4 3.051(4) no 4_554
O1 O5 3.154(4) no 1_545
O1 C4 3.561(4) no 4_544
O1 C10 3.371(5) no 3_755
O1 C12 3.118(5) no 3_755
O2 O1 3.295(4) no 2_755
O2 O3 3.269(5) no 4_555
O2 O4 3.412(5) no 2_745
O2 O5 3.099(4) no 2_745
O2 C3 3.423(5) no 2_755
O2 C4 3.577(5) no 2_755
O2 C14 3.460(5) no 2_745
O3 O1 3.054(4) no 3_755
O3 O2 3.269(5) no 4_554
O3 O3 3.147(4) no 3_765
O3 O4 3.590(4) no 4_554
O3 O5 3.189(5) no 3_765
O4 O1 3.372(4) no 2_755
O4 O1 3.051(4) no 4_555
O4 O2 3.412(5) no 2_755
O4 O3 3.590(4) no 4_555
O4 C4 3.399(5) no 1_565
O4 C5 3.523(5) no 1_565
O4 C10 3.477(4) no 2_755
O4 C10 3.029(4) no 4_555
O4 C11 3.500(5) no 2_755
O4 C12 3.390(5) no 4_555
O5 O1 3.154(4) no 1_565
O5 O2 3.099(4) no 2_755
O5 O3 3.189(5) no 3_765
O5 O6 3.110(4) no 3_665
O5 C4 3.220(5) no 4_554
O6 O5 3.110(4) no 3_665
O6 O6 3.308(4) no 3_665
O6 C3 3.456(5) no 2_655
O6 C4 3.199(5) no 2_655
O6 C5 3.162(5) no 2_655
O6 C6 3.148(4) no 1_565
O6 C6 3.446(5) no 2_655
O6 C14 3.072(4) no 3_665
O6 C15 3.243(5) no 3_665
C3 O2 3.423(5) no 2_745
C3 O6 3.456(5) no 2_645
C4 O1 3.561(4) no 4_545
C4 O2 3.577(5) no 2_745
C4 O4 3.399(5) no 1_545
C4 O5 3.220(5) no 4_555
C4 O6 3.199(5) no 2_645
C5 O4 3.523(5) no 1_545
C5 O6 3.162(5) no 2_645
C5 C13 3.576(6) no 1_545
C5 C15 3.579(6) no 2_645
C6 O6 3.148(4) no 1_545
C6 O6 3.446(5) no 2_645
C6 C15 3.428(5) no 1_545
C6 C15 3.580(5) no 2_645
C10 O1 3.371(5) no 3_755
C10 O4 3.477(4) no 2_745
C10 O4 3.029(4) no 4_554
C11 O4 3.500(5) no 2_745
C12 O1 3.118(5) no 3_755
C12 O4 3.390(5) no 4_554
C13 C5 3.576(6) no 1_565
C14 O2 3.460(5) no 2_755
C14 O6 3.072(4) no 3_665
C15 O6 3.243(5) no 3_665
C15 C5 3.579(6) no 2_655
C15 C6 3.428(5) no 1_565
C15 C6 3.580(5) no 2_655
C15 C15 3.565(5) no 3_665
S1 H3 2.5149 no .
S2 H6 2.4995 no 3_655
C1 H3 2.6836 no .
C2 H4 3.2973 no .
C2 H6 3.3198 no .
C3 H5 3.2476 no .
C4 H6 3.2709 no .
C5 H3 3.2547 no .
C6 H4 3.2663 no .
C7 H3 3.3258 no .
C7 H5 3.2884 no .
C8 H6 2.6900 no .
H3 H4 2.2919 no .
H4 H5 2.3643 no .
H5 H6 2.2912 no .
S1 H6 3.3402 no 2_655
O1 H4 2.6535 no 4_544
O2 H3 3.1628 no 2_755
O2 H4 3.4035 no 2_755
O3 H3 3.5107 no 4_554
O4 H4 3.0339 no 1_565
O4 H5 3.2880 no 1_565
O5 H4 2.7039 no 4_554
O6 H4 3.5662 no 2_655
O6 H5 3.4761 no 2_655
O6 H6 2.6633 no 1_565
C1 H5 3.1870 no 2_655
C1 H6 3.4071 no 2_655
C2 H5 3.2708 no 2_655
C2 H6 3.3480 no 2_655
C3 H6 3.5449 no 2_655
C7 H5 3.1866 no 2_655
C8 H5 3.0981 no 2_655
C9 H5 3.2534 no 2_655
C9 H5 3.2079 no 4_544
C10 H4 3.4595 no 4_544
C13 H5 3.4153 no 1_565
C15 H5 3.5708 no 1_565
C15 H6 3.2317 no 1_565
H3 O2 3.1628 no 2_745
H3 O3 3.5107 no 4_555
H4 O1 2.6535 no 4_545
H4 O2 3.4035 no 2_745
H4 O4 3.0339 no 1_545
H4 O5 2.7039 no 4_555
H4 O6 3.5662 no 2_645
H4 C10 3.4595 no 4_545
H5 O4 3.2880 no 1_545
H5 O6 3.4761 no 2_645
H5 C1 3.1870 no 2_645
H5 C2 3.2708 no 2_645
H5 C7 3.1866 no 2_645
H5 C8 3.0981 no 2_645
H5 C9 3.2534 no 2_645
H5 C9 3.2079 no 4_545
H5 C13 3.4153 no 1_545
H5 C15 3.5708 no 1_545
H6 S1 3.3402 no 2_645
H6 O6 2.6633 no 1_545
H6 C1 3.4071 no 2_645
H6 C2 3.3480 no 2_645
H6 C3 3.5449 no 2_645
H6 C15 3.2317 no 1_545
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Fe2 Fe1 S1 Fe2 0.000(18) no . . .
Fe2 Fe1 S1 C1 111.13(5) no . . .
S1 Fe1 Fe2 S1 0.00(2) no . . .
S1 Fe1 Fe2 S2 -106.48(4) no . . .
S1 Fe1 Fe2 C13 77.89(4) no . . .
S1 Fe1 Fe2 C14 171.41(3) no . . .
S1 Fe1 Fe2 C15 -60.92(5) no . . .
Fe2 Fe1 S2 Fe2 -0.000(14) no . . .
Fe2 Fe1 S2 C8 -98.65(6) no . . 3_655
S2 Fe1 Fe2 S1 106.48(4) no . . .
S2 Fe1 Fe2 S2 -0.00(3) no . . .
S2 Fe1 Fe2 C13 -175.63(4) no . . .
S2 Fe1 Fe2 C14 -82.11(4) no . . .
S2 Fe1 Fe2 C15 45.56(5) no . . .
C10 Fe1 Fe2 S1 43.3(2) no . . .
C10 Fe1 Fe2 S2 -63.2(2) no . . .
C10 Fe1 Fe2 C13 121.2(2) no . . .
C10 Fe1 Fe2 C14 -145.3(2) no . . .
C10 Fe1 Fe2 C15 -17.6(2) no . . .
C11 Fe1 Fe2 S1 -83.25(15) no . . .
C11 Fe1 Fe2 S2 170.27(15) no . . .
C11 Fe1 Fe2 C13 -5.35(15) no . . .
C11 Fe1 Fe2 C14 88.16(15) no . . .
C11 Fe1 Fe2 C15 -144.17(15) no . . .
C12 Fe1 Fe2 S1 -178.27(11) no . . .
C12 Fe1 Fe2 S2 75.25(11) no . . .
C12 Fe1 Fe2 C13 -100.37(12) no . . .
C12 Fe1 Fe2 C14 -6.86(11) no . . .
C12 Fe1 Fe2 C15 120.81(12) no . . .
S1 Fe1 S2 Fe2 52.94(4) no . . .
S1 Fe1 S2 C8 -45.71(5) no . . 3_655
S2 Fe1 S1 Fe2 -53.10(3) no . . .
S2 Fe1 S1 C1 58.02(5) no . . .
C10 Fe1 S1 Fe2 -158.79(10) no . . .
C10 Fe1 S1 C1 -47.66(11) no . . .
C11 Fe1 S1 Fe2 101.77(14) no . . .
C11 Fe1 S1 C1 -147.10(14) no . . .
C12 Fe1 S1 Fe2 4.7(3) no . . .
C12 Fe1 S1 C1 115.8(3) no . . .
C10 Fe1 S2 Fe2 151.05(14) no . . .
C10 Fe1 S2 C8 52.40(15) no . . 3_655
C11 Fe1 S2 Fe2 -22.3(3) no . . .
C11 Fe1 S2 C8 -120.9(3) no . . 3_655
C12 Fe1 S2 Fe2 -109.36(13) no . . .
C12 Fe1 S2 C8 152.00(13) no . . 3_655
Fe1 Fe2 S1 Fe1 0.000(19) no . . .
Fe1 Fe2 S1 C1 -102.06(6) no . . .
Fe1 Fe2 S2 Fe1 -0.00(2) no . . .
Fe1 Fe2 S2 C8 114.77(5) no . . 3_655
S1 Fe2 S2 Fe1 -53.09(3) no . . .
S1 Fe2 S2 C8 61.67(4) no . . 3_655
S2 Fe2 S1 Fe1 52.98(3) no . . .
S2 Fe2 S1 C1 -49.07(5) no . . .
C13 Fe2 S1 Fe1 -108.01(14) no . . .
C13 Fe2 S1 C1 149.93(14) no . . .
C14 Fe2 S1 Fe1 -21.9(3) no . . .
C14 Fe2 S1 C1 -124.0(3) no . . .
C15 Fe2 S1 Fe1 149.68(11) no . . .
C15 Fe2 S1 C1 47.62(12) no . . .
C13 Fe2 S2 Fe1 11.9(4) no . . .
C13 Fe2 S2 C8 126.7(4) no . . 3_655
C14 Fe2 S2 Fe1 104.71(12) no . . .
C14 Fe2 S2 C8 -140.52(12) no . . 3_655
C15 Fe2 S2 Fe1 -156.14(12) no . . .
C15 Fe2 S2 C8 -41.37(13) no . . 3_655
Fe1 S1 C1 C2 126.82(19) no . . .
Fe1 S1 C1 C9 -56.7(3) no . . .
Fe2 S1 C1 C2 -158.23(16) no . . .
Fe2 S1 C1 C9 18.3(3) no . . .
Fe1 S2 C8 C7 -160.58(15) no . 3_655 3_655
Fe1 S2 C8 C9 18.7(3) no . 3_655 .
Fe2 S2 C8 C7 124.93(19) no . 3_655 3_655
Fe2 S2 C8 C9 -55.8(3) no . 3_655 .
S1 C1 C2 C3 -15.0(4) no . . .
S1 C1 C2 C7 165.1(2) no . . .
S1 C1 C9 C8 13.2(5) no . . 3_655
S1 C1 C9 C9 -167.0(2) no . . 3_655
C2 C1 C9 C8 -170.6(3) no . . 3_655
C2 C1 C9 C9 9.2(5) no . . 3_655
C9 C1 C2 C3 168.3(3) no . . .
C9 C1 C2 C7 -11.5(5) no . . .
C1 C2 C3 C4 -179.7(3) no . . .
C1 C2 C7 C6 -176.3(3) no . . .
C1 C2 C7 C8 4.3(5) no . . .
C3 C2 C7 C6 3.9(5) no . . .
C3 C2 C7 C8 -175.6(3) no . . .
C7 C2 C3 C4 0.2(5) no . . .
C2 C3 C4 C5 -3.5(6) no . . .
C3 C4 C5 C6 2.7(6) no . . .
C4 C5 C6 C7 1.6(6) no . . .
C5 C6 C7 C2 -4.8(5) no . . .
C5 C6 C7 C8 174.7(3) no . . .
C2 C7 C8 S2 -174.1(3) no . . 3_655
C2 C7 C8 C9 5.2(5) no . . 3_655
C6 C7 C8 S2 6.4(5) no . . 3_655
C6 C7 C8 C9 -174.3(3) no . . 3_655
S2 C8 C9 C1 -7.9(5) no 3_655 3_655 3_655
S2 C8 C9 C9 171.8(2) no 3_655 3_655 .
C7 C8 C9 C1 172.9(3) no . 3_655 3_655
C7 C8 C9 C9 -7.3(5) no . 3_655 .
C1 C9 C9 C1 180.0(3) no . 3_655 3_655
C1 C9 C9 C8 0.2(5) no . 3_655 .
C8 C9 C9 C1 -0.2(5) no 3_655 3_655 3_655
C8 C9 C9 C8 180.0(3) no 3_655 3_655 .
