#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:53:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179429 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/26/4332674.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332674
loop_
_publ_author_name
'Patra, Apurba K.'
'Bill, Eckhard'
'Weyhermüller, Thomas'
'Stobie, Keira'
'Bell, Zoe'
'Ward, Michael D.'
'McCleverty, Jon A.'
'Wieghardt, Karl'
_publ_section_title
;
 Dinuclear Bis(1,2-diaryl-1,2-ethylenedithiolato)iron Complexes: 
 [FeIII2(L)4]n(n= 2−, 1−, 0, 1+)
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6541
_journal_page_last               6548
_journal_paper_doi               10.1021/ic060665n
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C64 H56 Fe2 S8, 2(C H2 Cl2)'
_chemical_formula_sum            'C66 H60 Cl4 Fe2 S8'
_chemical_formula_weight         1363.2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.05(4)
_cell_angle_beta                 102.86(5)
_cell_angle_gamma                107.81(3)
_cell_formula_units_Z            1
_cell_length_a                   9.164(6)
_cell_length_b                   11.820(5)
_cell_length_c                   15.623(12)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    100(2)
_cell_volume                     1537.2(18)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1998)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 1998)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.5
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17699
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0637P)²+0.1959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                4760
_reflns_number_total             7004
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic060665nsup1.cif
_cod_data_source_block           1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1537.4(18)
_cod_database_code               4332674
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.40395(6) 0.38649(5) 0.51003(4) 0.01813(15) Uani 1 1 d .
S2 S 0.36074(11) 0.19286(9) 0.50330(6) 0.0206(2) Uani 1 1 d .
S3 S 0.21691(11) 0.33367(8) 0.38275(6) 0.0208(2) Uani 1 1 d .
S4 S 0.48734(11) 0.41556(9) 0.65757(6) 0.0199(2) Uani 1 1 d .
S5 S 0.35761(11) 0.55818(8) 0.52769(6) 0.0186(2) Uani 1 1 d .
Cl1 Cl 0.00352(15) -0.51568(14) -0.12426(10) 0.0554(4) Uani 1 1 d .
Cl2 Cl -0.16956(16) -0.74485(12) -0.08254(10) 0.0555(4) Uani 1 1 d .
C1 C -0.1672(7) -0.6444(5) -0.1556(4) 0.0637(17) Uani 1 1 d .
H1A H -0.1773 -0.6877 -0.2162 0.076 Uiso 1 1 calc R
H1B H -0.2613 -0.6187 -0.1595 0.076 Uiso 1 1 calc R
C20 C 0.2206(4) 0.1151(3) 0.4060(2) 0.0186(8) Uani 1 1 d .
C21 C 0.1675(4) -0.0194(3) 0.3924(2) 0.0193(8) Uani 1 1 d .
C22 C 0.0073(5) -0.0866(4) 0.3772(3) 0.0288(10) Uani 1 1 d .
H22A H -0.0683 -0.0462 0.3730 0.035 Uiso 1 1 calc R
C23 C -0.0439(5) -0.2110(4) 0.3681(3) 0.0308(10) Uani 1 1 d .
H23A H -0.1543 -0.2548 0.3573 0.037 Uiso 1 1 calc R
C24 C 0.0625(5) -0.2738(4) 0.3746(3) 0.0253(9) Uani 1 1 d .
C25 C 0.2223(4) -0.2070(4) 0.3896(3) 0.0232(9) Uani 1 1 d .
H25A H 0.2969 -0.2483 0.3934 0.028 Uiso 1 1 calc R
C26 C 0.2771(4) -0.0811(3) 0.3994(3) 0.0208(8) Uani 1 1 d .
H26A H 0.3877 -0.0375 0.4108 0.025 Uiso 1 1 calc R
C27 C 0.0042(5) -0.4094(4) 0.3673(3) 0.0304(10) Uani 1 1 d .
H27A H 0.0806 -0.4428 0.3488 0.046 Uiso 1 1 calc R
H27B H -0.0999 -0.4459 0.3227 0.046 Uiso 1 1 calc R
H27C H -0.0058 -0.4276 0.4257 0.046 Uiso 1 1 calc R
C30 C 0.1556(4) 0.1794(3) 0.3477(2) 0.0179(8) Uani 1 1 d .
C31 C 0.0423(4) 0.1267(3) 0.2576(3) 0.0195(8) Uani 1 1 d .
C32 C -0.0718(5) 0.1783(4) 0.2249(3) 0.0249(9) Uani 1 1 d .
H32A H -0.0769 0.2468 0.2614 0.030 Uiso 1 1 calc R
C33 C -0.1778(5) 0.1309(4) 0.1399(3) 0.0258(9) Uani 1 1 d .
H33A H -0.2547 0.1671 0.1192 0.031 Uiso 1 1 calc R
C34 C -0.1729(5) 0.0309(4) 0.0847(3) 0.0256(9) Uani 1 1 d .
C35 C -0.0553(5) -0.0181(4) 0.1167(3) 0.0270(9) Uani 1 1 d .
H35A H -0.0469 -0.0842 0.0793 0.032 Uiso 1 1 calc R
C36 C 0.0484(5) 0.0278(4) 0.2014(3) 0.0246(9) Uani 1 1 d .
H36A H 0.1255 -0.0084 0.2220 0.030 Uiso 1 1 calc R
C37 C -0.2916(5) -0.0233(4) -0.0050(3) 0.0376(11) Uani 1 1 d .
H37A H -0.2378 -0.0448 -0.0488 0.056 Uiso 1 1 calc R
H37B H -0.3406 0.0357 -0.0241 0.056 Uiso 1 1 calc R
H37C H -0.3743 -0.0965 -0.0009 0.056 Uiso 1 1 calc R
C40 C 0.4672(4) 0.5524(3) 0.7007(2) 0.0190(8) Uani 1 1 d .
C41 C 0.5115(5) 0.5869(3) 0.7995(2) 0.0201(8) Uani 1 1 d .
C42 C 0.6638(5) 0.5993(4) 0.8501(3) 0.0257(9) Uani 1 1 d .
H42A H 0.7397 0.5866 0.8209 0.031 Uiso 1 1 calc R
C43 C 0.7043(5) 0.6298(4) 0.9427(3) 0.0297(10) Uani 1 1 d .
H43A H 0.8086 0.6385 0.9761 0.036 Uiso 1 1 calc R
C44 C 0.5977(5) 0.6483(4) 0.9882(3) 0.0283(10) Uani 1 1 d .
C45 C 0.4472(5) 0.6373(4) 0.9369(3) 0.0282(9) Uani 1 1 d .
H45A H 0.3719 0.6507 0.9664 0.034 Uiso 1 1 calc R
C46 C 0.4042(5) 0.6075(4) 0.8440(3) 0.0243(9) Uani 1 1 d .
H46A H 0.3008 0.6012 0.8108 0.029 Uiso 1 1 calc R
C47 C 0.6425(6) 0.6807(4) 1.0887(3) 0.0379(11) Uani 1 1 d .
H47A H 0.7427 0.6676 1.1133 0.057 Uiso 1 1 calc R
H47B H 0.5581 0.6295 1.1104 0.057 Uiso 1 1 calc R
H47C H 0.6559 0.7662 1.1079 0.057 Uiso 1 1 calc R
C50 C 0.4129(4) 0.6186(3) 0.6436(2) 0.0190(8) Uani 1 1 d .
C51 C 0.4065(4) 0.7418(3) 0.6676(3) 0.0191(8) Uani 1 1 d .
C52 C 0.2914(4) 0.7775(4) 0.6154(3) 0.0230(9) Uani 1 1 d .
H52A H 0.2121 0.7202 0.5661 0.028 Uiso 1 1 calc R
C53 C 0.2895(5) 0.8944(4) 0.6336(3) 0.0247(9) Uani 1 1 d .
H53A H 0.2106 0.9168 0.5960 0.030 Uiso 1 1 calc R
C54 C 0.4020(5) 0.9796(4) 0.7065(3) 0.0227(9) Uani 1 1 d .
C55 C 0.5180(5) 0.9443(4) 0.7583(3) 0.0242(9) Uani 1 1 d .
H55A H 0.5962 1.0011 0.8083 0.029 Uiso 1 1 calc R
C56 C 0.5220(4) 0.8286(3) 0.7387(3) 0.0217(8) Uani 1 1 d .
H56A H 0.6046 0.8077 0.7741 0.026 Uiso 1 1 calc R
C57 C 0.3977(5) 1.1047(4) 0.7313(3) 0.0320(10) Uani 1 1 d .
H57A H 0.4981 1.1560 0.7752 0.048 Uiso 1 1 calc R
H57B H 0.3088 1.1006 0.7574 0.048 Uiso 1 1 calc R
H57C H 0.3832 1.1395 0.6776 0.048 Uiso 1 1 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 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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
S2 Fe1 S3 86.89(6) . .
S2 Fe1 S5 157.77(5) . .
S3 Fe1 S5 86.08(6) . .
S2 Fe1 S4 88.60(6) . .
S3 Fe1 S4 152.76(5) . .
S5 Fe1 S4 88.06(6) . .
S2 Fe1 S5 99.68(5) . 2_666
S3 Fe1 S5 105.63(7) . 2_666
S5 Fe1 S5 102.52(5) . 2_666
S4 Fe1 S5 101.61(7) . 2_666
S2 Fe1 Fe1 149.07(5) . 2_666
S3 Fe1 Fe1 99.64(6) . 2_666
S5 Fe1 Fe1 53.11(5) . 2_666
S4 Fe1 Fe1 97.96(7) . 2_666
S5 Fe1 Fe1 49.41(4) 2_666 2_666
C20 S2 Fe1 108.26(14) . .
C30 S3 Fe1 108.36(14) . .
C40 S4 Fe1 106.53(14) . .
C50 S5 Fe1 107.73(14) . .
C50 S5 Fe1 103.92(14) . 2_666
Fe1 S5 Fe1 77.48(5) . 2_666
Cl1 C1 Cl2 114.1(3) . .
Cl1 C1 H1A 108.7 . .
Cl2 C1 H1A 108.7 . .
Cl1 C1 H1B 108.7 . .
Cl2 C1 H1B 108.7 . .
H1A C1 H1B 107.6 . .
C30 C20 C21 124.7(3) . .
C30 C20 S2 119.2(3) . .
C21 C20 S2 116.0(3) . .
C22 C21 C26 118.3(4) . .
C22 C21 C20 120.1(3) . .
C26 C21 C20 121.5(3) . .
C23 C22 C21 121.1(4) . .
C23 C22 H22A 119.4 . .
C21 C22 H22A 119.4 . .
C22 C23 C24 121.4(4) . .
C22 C23 H23A 119.3 . .
C24 C23 H23A 119.3 . .
C25 C24 C23 117.6(4) . .
C25 C24 C27 121.9(4) . .
C23 C24 C27 120.4(4) . .
C24 C25 C26 122.0(4) . .
C24 C25 H25A 119.0 . .
C26 C25 H25A 119.0 . .
C25 C26 C21 119.5(3) . .
C25 C26 H26A 120.3 . .
C21 C26 H26A 120.3 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C20 C30 C31 126.0(3) . .
C20 C30 S3 117.1(3) . .
C31 C30 S3 116.9(3) . .
C36 C31 C32 117.9(4) . .
C36 C31 C30 121.9(3) . .
C32 C31 C30 120.2(3) . .
C33 C32 C31 120.9(4) . .
C33 C32 H32A 119.6 . .
C31 C32 H32A 119.6 . .
C32 C33 C34 121.0(4) . .
C32 C33 H33A 119.5 . .
C34 C33 H33A 119.5 . .
C33 C34 C35 117.9(4) . .
C33 C34 C37 120.9(4) . .
C35 C34 C37 121.3(4) . .
C36 C35 C34 121.2(4) . .
C36 C35 H35A 119.4 . .
C34 C35 H35A 119.4 . .
C35 C36 C31 121.1(4) . .
C35 C36 H36A 119.4 . .
C31 C36 H36A 119.4 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C50 C40 C41 124.7(3) . .
C50 C40 S4 120.0(3) . .
C41 C40 S4 115.3(3) . .
C46 C41 C42 118.6(4) . .
C46 C41 C40 121.2(3) . .
C42 C41 C40 120.2(4) . .
C43 C42 C41 120.1(4) . .
C43 C42 H42A 120.0 . .
C41 C42 H42A 120.0 . .
C44 C43 C42 122.0(4) . .
C44 C43 H43A 119.0 . .
C42 C43 H43A 119.0 . .
C43 C44 C45 117.2(4) . .
C43 C44 C47 121.6(4) . .
C45 C44 C47 121.1(4) . .
C46 C45 C44 121.7(4) . .
C46 C45 H45A 119.1 . .
C44 C45 H45A 119.1 . .
C41 C46 C45 120.3(4) . .
C41 C46 H46A 119.9 . .
C45 C46 H46A 119.9 . .
C44 C47 H47A 109.5 . .
C44 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C44 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C40 C50 C51 127.2(3) . .
C40 C50 S5 117.6(3) . .
C51 C50 S5 115.0(3) . .
C52 C51 C56 117.6(4) . .
C52 C51 C50 120.8(3) . .
C56 C51 C50 121.4(3) . .
C53 C52 C51 121.6(4) . .
C53 C52 H52A 119.2 . .
C51 C52 H52A 119.2 . .
C52 C53 C54 120.5(4) . .
C52 C53 H53A 119.8 . .
C54 C53 H53A 119.8 . .
C55 C54 C53 118.0(4) . .
C55 C54 C57 120.1(4) . .
C53 C54 C57 121.9(4) . .
C56 C55 C54 121.3(4) . .
C56 C55 H55A 119.3 . .
C54 C55 H55A 119.3 . .
C55 C56 C51 120.9(4) . .
C55 C56 H56A 119.5 . .
C51 C56 H56A 119.5 . .
C54 C57 H57A 109.5 . .
C54 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C54 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 S2 2.1850(15) .
Fe1 S3 2.192(2) .
Fe1 S5 2.1948(14) .
Fe1 S4 2.208(2) .
Fe1 S5 2.3116(19) 2_666
Fe1 Fe1 2.8215(18) 2_666
S2 C20 1.695(4) .
S3 C30 1.713(4) .
S4 C40 1.754(4) .
S5 C50 1.760(4) .
S5 Fe1 2.3116(19) 2_666
Cl1 C1 1.738(6) .
Cl2 C1 1.744(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C20 C30 1.403(5) .
C20 C21 1.485(5) .
C21 C22 1.389(5) .
C21 C26 1.405(5) .
C22 C23 1.379(6) .
C22 H22A 0.9500 .
C23 C24 1.388(6) .
C23 H23A 0.9500 .
C24 C25 1.385(6) .
C24 C27 1.508(6) .
C25 C26 1.393(5) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C30 C31 1.479(5) .
C31 C36 1.396(5) .
C31 C32 1.398(5) .
C32 C33 1.390(6) .
C32 H32A 0.9500 .
C33 C34 1.394(6) .
C33 H33A 0.9500 .
C34 C35 1.400(6) .
C34 C37 1.494(6) .
C35 C36 1.378(5) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C40 C50 1.366(5) .
C40 C41 1.478(5) .
C41 C46 1.385(5) .
C41 C42 1.397(6) .
C42 C43 1.382(6) .
C42 H42A 0.9500 .
C43 C44 1.381(6) .
C43 H43A 0.9500 .
C44 C45 1.390(6) .
C44 C47 1.500(6) .
C45 C46 1.386(6) .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C50 C51 1.481(5) .
C51 C52 1.389(5) .
C51 C56 1.392(5) .
C52 C53 1.383(5) .
C52 H52A 0.9500 .
C53 C54 1.391(6) .
C53 H53A 0.9500 .
C54 C55 1.389(5) .
C54 C57 1.498(5) .
C55 C56 1.378(5) .
C55 H55A 0.9500 .
C56 H56A 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
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_4
S3 Fe1 S2 C20 2.63(14) . .
S5 Fe1 S2 C20 74.34(19) . .
S4 Fe1 S2 C20 155.75(14) . .
S5 Fe1 S2 C20 -102.71(15) 2_666 .
Fe1 Fe1 S2 C20 -101.02(16) 2_666 .
S2 Fe1 S3 C30 -4.02(14) . .
S5 Fe1 S3 C30 -162.92(14) . .
S4 Fe1 S3 C30 -84.89(16) . .
S5 Fe1 S3 C30 95.16(14) 2_666 .
Fe1 Fe1 S3 C30 145.54(14) 2_666 .
S2 Fe1 S4 C40 -157.61(13) . .
S3 Fe1 S4 C40 -77.15(16) . .
S5 Fe1 S4 C40 0.41(13) . .
S5 Fe1 S4 C40 102.80(14) 2_666 .
Fe1 Fe1 S4 C40 52.73(14) 2_666 .
S2 Fe1 S5 C50 82.16(19) . .
S3 Fe1 S5 C50 154.03(14) . .
S4 Fe1 S5 C50 0.65(13) . .
S5 Fe1 S5 C50 -100.81(15) 2_666 .
Fe1 Fe1 S5 C50 -100.82(15) 2_666 .
S2 Fe1 S5 Fe1 -177.02(12) . 2_666
S3 Fe1 S5 Fe1 -105.15(7) . 2_666
S4 Fe1 S5 Fe1 101.46(7) . 2_666
S5 Fe1 S5 Fe1 0.0 2_666 2_666
Fe1 S2 C20 C30 -0.3(3) . .
Fe1 S2 C20 C21 -176.0(2) . .
C30 C20 C21 C22 -52.5(5) . .
S2 C20 C21 C22 122.9(4) . .
C30 C20 C21 C26 131.1(4) . .
S2 C20 C21 C26 -53.4(5) . .
C26 C21 C22 C23 -0.8(6) . .
C20 C21 C22 C23 -177.3(4) . .
C21 C22 C23 C24 0.6(7) . .
C22 C23 C24 C25 -0.6(7) . .
C22 C23 C24 C27 178.1(4) . .
C23 C24 C25 C26 0.9(6) . .
C27 C24 C25 C26 -177.7(4) . .
C24 C25 C26 C21 -1.2(6) . .
C22 C21 C26 C25 1.1(6) . .
C20 C21 C26 C25 177.5(4) . .
C21 C20 C30 C31 -9.7(6) . .
S2 C20 C30 C31 175.0(3) . .
C21 C20 C30 S3 172.1(3) . .
S2 C20 C30 S3 -3.2(4) . .
Fe1 S3 C30 C20 5.1(3) . .
Fe1 S3 C30 C31 -173.3(2) . .
C20 C30 C31 C36 -34.3(6) . .
S3 C30 C31 C36 143.8(3) . .
C20 C30 C31 C32 147.9(4) . .
S3 C30 C31 C32 -33.9(5) . .
C36 C31 C32 C33 1.3(6) . .
C30 C31 C32 C33 179.2(4) . .
C31 C32 C33 C34 -0.3(6) . .
C32 C33 C34 C35 -1.5(6) . .
C32 C33 C34 C37 177.2(4) . .
C33 C34 C35 C36 2.4(6) . .
C37 C34 C35 C36 -176.3(4) . .
C34 C35 C36 C31 -1.5(6) . .
C32 C31 C36 C35 -0.5(6) . .
C30 C31 C36 C35 -178.2(4) . .
Fe1 S4 C40 C50 -1.8(3) . .
Fe1 S4 C40 C41 177.8(2) . .
C50 C40 C41 C46 56.6(5) . .
S4 C40 C41 C46 -123.0(3) . .
C50 C40 C41 C42 -123.4(4) . .
S4 C40 C41 C42 57.0(4) . .
C46 C41 C42 C43 0.9(6) . .
C40 C41 C42 C43 -179.1(4) . .
C41 C42 C43 C44 0.4(6) . .
C42 C43 C44 C45 -1.3(6) . .
C42 C43 C44 C47 179.6(4) . .
C43 C44 C45 C46 0.9(6) . .
C47 C44 C45 C46 180.0(4) . .
C42 C41 C46 C45 -1.3(6) . .
C40 C41 C46 C45 178.7(4) . .
C44 C45 C46 C41 0.4(6) . .
C41 C40 C50 C51 8.1(6) . .
S4 C40 C50 C51 -172.2(3) . .
C41 C40 C50 S5 -177.1(3) . .
S4 C40 C50 S5 2.6(4) . .
Fe1 S5 C50 C40 -2.0(3) . .
Fe1 S5 C50 C40 -83.0(3) 2_666 .
Fe1 S5 C50 C51 173.5(2) . .
Fe1 S5 C50 C51 92.4(3) 2_666 .
C40 C50 C51 C52 -151.0(4) . .
S5 C50 C51 C52 34.1(5) . .
C40 C50 C51 C56 33.9(6) . .
S5 C50 C51 C56 -141.0(3) . .
C56 C51 C52 C53 -0.7(6) . .
C50 C51 C52 C53 -176.0(4) . .
C51 C52 C53 C54 -1.4(6) . .
C52 C53 C54 C55 1.8(6) . .
C52 C53 C54 C57 -176.3(4) . .
C53 C54 C55 C56 -0.1(6) . .
C57 C54 C55 C56 178.0(4) . .
C54 C55 C56 C51 -2.0(6) . .
C52 C51 C56 C55 2.4(6) . .
C50 C51 C56 C55 177.6(3) . .
