#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:53:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180113 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/11/7101105.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_7101105
loop_
_publ_author_name
'Christopher John Pickett'
'David L. Hughes'
'Xiaoming Liu'
'Cedric Tard'
_publ_section_title
;
A Novel {FeI-FeII-FeII-FeI} Iron Thiolate Carbonyl
Assembly which Electrocatalyses Hydrogen Evolution
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b411559g
_journal_year                    2005
_chemical_formula_moiety         'C18 H18 Fe4 O8 S6'
_chemical_formula_structural     '[(Fe2(CO)4{(SCH2)3CMe})2]'
_chemical_formula_sum            'C18 H18 Fe4 O8 S6'
_chemical_formula_weight         778.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                101.85(3)
_cell_angle_beta                 105.13(3)
_cell_angle_gamma                114.56(3)
_cell_formula_units_Z            2
_cell_length_a                   9.837(2)
_cell_length_b                   12.119(2)
_cell_length_c                   14.101(3)
_cell_measurement_temperature    140(1)
_cell_volume                     1378.5(5)
_computing_cell_refinement       'DENZO/CELL (Otwinowski and Minor, 1985)'
_computing_data_collection       'MSC R-Axis-II control software'
_computing_data_reduction
'DENZO, SCALEPACK (Otwinowski and Minor, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device       'Rigaku R-Axis-IIc'
_diffrn_measurement_method       'image-plate oscillation photos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_sigmaI/netI    0.1145
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7931
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.558
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            'deep red,'
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'wafer-thin needle'
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0535
_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)+(0.0563P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                3056
_reflns_number_total             4696
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b411559g.txt
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101105
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 0.39925(11) 0.70558(10) 0.57162(7) 0.0406(3) Uani 1 1 d .
Fe2 Fe 0.52478(10) 0.92146(9) 0.54576(7) 0.0377(2) Uani 1 1 d .
S1 S 0.26488(18) 0.81454(17) 0.53691(12) 0.0398(4) Uani 1 1 d .
C11 C 0.2473(7) 0.8924(7) 0.6550(5) 0.0406(16) Uani 1 1 d .
H11A H 0.1676 0.9192 0.6337 0.049 Uiso 1 1 calc R
H11B H 0.2049 0.8276 0.6858 0.049 Uiso 1 1 calc R
S2 S 0.59825(19) 0.89443(17) 0.70030(12) 0.0405(4) Uani 1 1 d .
C12 C 0.5276(8) 0.9710(7) 0.7869(5) 0.0441(16) Uani 1 1 d .
H12A H 0.4827 0.9123 0.8219 0.053 Uiso 1 1 calc R
H12B H 0.6223 1.0488 0.8409 0.053 Uiso 1 1 calc R
C1 C 0.4014(7) 1.0099(7) 0.7408(5) 0.0415(16) Uani 1 1 d .
C13 C 0.4712(8) 1.1269(7) 0.7045(5) 0.0415(16) Uani 1 1 d .
H13A H 0.5368 1.2050 0.7670 0.050 Uiso 1 1 calc R
H13B H 0.3806 1.1336 0.6639 0.050 Uiso 1 1 calc R
C14 C 0.3570(8) 1.0584(7) 0.8308(5) 0.0478(17) Uani 1 1 d .
H14A H 0.4522 1.1324 0.8860 0.072 Uiso 1 1 calc R
H14B H 0.3137 0.9905 0.8576 0.072 Uiso 1 1 calc R
H14C H 0.2771 1.0827 0.8052 0.072 Uiso 1 1 calc R
S3 S 0.59444(18) 1.12794(17) 0.62612(12) 0.0393(4) Uani 1 1 d .
C4 C 0.3200(9) 0.6243(7) 0.6519(6) 0.0509(18) Uani 1 1 d .
O4 O 0.2746(7) 0.5773(6) 0.7102(4) 0.0753(17) Uani 1 1 d .
C5 C 0.2535(9) 0.5808(7) 0.4471(5) 0.0468(17) Uani 1 1 d .
O5 O 0.1531(6) 0.4990(5) 0.3682(4) 0.0582(14) Uani 1 1 d .
C6 C 0.5529(8) 0.6647(7) 0.5641(5) 0.0439(16) Uani 1 1 d .
O6 O 0.6545(6) 0.6422(5) 0.5580(4) 0.0571(14) Uani 1 1 d .
C7 C 0.7128(8) 0.9454(7) 0.5416(5) 0.0465(17) Uani 1 1 d .
O7 O 0.8319(6) 0.9519(5) 0.5361(4) 0.0564(14) Uani 1 1 d .
Fe1A Fe 0.21604(10) 0.33631(10) 0.11120(7) 0.0404(3) Uani 1 1 d .
Fe2A Fe 0.01912(10) 0.40630(9) 0.02582(7) 0.0375(3) Uani 1 1 d .
S1A S 0.27831(18) 0.48614(18) 0.03297(12) 0.0402(4) Uani 1 1 d .
C11A C 0.2801(7) 0.4170(7) -0.0934(5) 0.0457(18) Uani 1 1 d .
H11C H 0.3331 0.4878 -0.1162 0.055 Uiso 1 1 calc R
H11D H 0.3466 0.3763 -0.0829 0.055 Uiso 1 1 calc R
S2A S -0.00758(18) 0.20845(17) -0.03744(12) 0.0409(4) Uani 1 1 d .
C12A C 0.0320(8) 0.1952(7) -0.1571(5) 0.0420(16) Uani 1 1 d .
H12C H 0.0977 0.1535 -0.1553 0.050 Uiso 1 1 calc R
H12D H -0.0713 0.1361 -0.2156 0.050 Uiso 1 1 calc R
C1A C 0.1147(7) 0.3162(6) -0.1836(5) 0.0398(15) Uani 1 1 d .
C13A C 0.0060(8) 0.3764(7) -0.2135(5) 0.0448(17) Uani 1 1 d .
H13C H -0.0700 0.3247 -0.2857 0.054 Uiso 1 1 calc R
H13D H 0.0749 0.4623 -0.2120 0.054 Uiso 1 1 calc R
S3A S -0.11124(18) 0.39292(17) -0.13546(12) 0.0394(4) Uani 1 1 d .
C14A C 0.1477(8) 0.2721(7) -0.2819(5) 0.0469(18) Uani 1 1 d .
H14D H 0.2013 0.3457 -0.3006 0.070 Uiso 1 1 calc R
H14E H 0.0468 0.2088 -0.3393 0.070 Uiso 1 1 calc R
H14F H 0.2157 0.2343 -0.2668 0.070 Uiso 1 1 calc R
C4A C 0.3348(9) 0.2604(8) 0.0903(5) 0.0492(18) Uani 1 1 d .
O4A O 0.4051(6) 0.2085(6) 0.0723(4) 0.0624(15) Uani 1 1 d .
C5A C 0.3580(8) 0.4667(8) 0.2303(5) 0.0449(18) Uani 1 1 d .
O5A O 0.4562(6) 0.5565(6) 0.3063(4) 0.0581(14) Uani 1 1 d .
C6A C 0.1098(8) 0.2407(7) 0.1780(5) 0.0483(18) Uani 1 1 d .
O6A O 0.0392(6) 0.1795(6) 0.2190(4) 0.0678(16) Uani 1 1 d .
C7A C -0.1499(8) 0.3316(7) 0.0595(5) 0.0443(17) Uani 1 1 d .
O7A O -0.2544(6) 0.2768(5) 0.0845(4) 0.0570(13) Uani 1 1 d .
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'
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'
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
C4 Fe1 C5 97.1(4) . .
C4 Fe1 C6 103.2(3) . .
C5 Fe1 C6 92.4(3) . .
C4 Fe1 S2 98.0(3) . .
C5 Fe1 S2 164.4(3) . .
C6 Fe1 S2 87.6(2) . .
C4 Fe1 S1 105.3(2) . .
C5 Fe1 S1 86.5(2) . .
C6 Fe1 S1 151.5(2) . .
S2 Fe1 S1 86.13(7) . .
C4 Fe1 Fe2 145.8(2) . .
C5 Fe1 Fe2 109.1(3) . .
C6 Fe1 Fe2 97.4(2) . .
S2 Fe1 Fe2 55.53(6) . .
S1 Fe1 Fe2 56.65(6) . .
C7 Fe2 S3 94.5(2) . 2_676
C7 Fe2 S3 99.5(2) . .
S3 Fe2 S3 107.44(7) 2_676 .
C7 Fe2 S2 88.5(2) . .
S3 Fe2 S2 159.66(8) 2_676 .
S3 Fe2 S2 91.82(8) . .
C7 Fe2 S1 159.0(2) . .
S3 Fe2 S1 84.44(8) 2_676 .
S3 Fe2 S1 100.83(7) . .
S2 Fe2 S1 85.60(8) . .
C7 Fe2 Fe1 104.9(3) . .
S3 Fe2 Fe1 104.13(8) 2_676 .
S3 Fe2 Fe1 138.03(6) . .
S2 Fe2 Fe1 55.80(7) . .
S1 Fe2 Fe1 55.54(6) . .
C7 Fe2 Fe2 101.9(3) . 2_676
S3 Fe2 Fe2 54.01(6) 2_676 2_676
S3 Fe2 Fe2 53.43(6) . 2_676
S2 Fe2 Fe2 144.72(7) . 2_676
S1 Fe2 Fe2 94.46(7) . 2_676
Fe1 Fe2 Fe2 146.74(6) . 2_676
C11 S1 Fe1 110.8(2) . .
C11 S1 Fe2 110.9(2) . .
Fe1 S1 Fe2 67.81(6) . .
C1 C11 S1 117.3(4) . .
C1 C11 H11A 108.0 . .
S1 C11 H11A 108.0 . .
C1 C11 H11B 108.0 . .
S1 C11 H11B 108.0 . .
H11A C11 H11B 107.2 . .
C12 S2 Fe2 108.6(2) . .
C12 S2 Fe1 113.9(2) . .
Fe2 S2 Fe1 68.68(6) . .
C1 C12 S2 119.9(4) . .
C1 C12 H12A 107.4 . .
S2 C12 H12A 107.4 . .
C1 C12 H12B 107.4 . .
S2 C12 H12B 107.4 . .
H12A C12 H12B 106.9 . .
C11 C1 C14 107.9(5) . .
C11 C1 C12 110.8(5) . .
C14 C1 C12 106.6(5) . .
C11 C1 C13 113.0(5) . .
C14 C1 C13 105.1(5) . .
C12 C1 C13 113.0(5) . .
C1 C13 S3 118.9(4) . .
C1 C13 H13A 107.6 . .
S3 C13 H13A 107.6 . .
C1 C13 H13B 107.6 . .
S3 C13 H13B 107.6 . .
H13A C13 H13B 107.0 . .
C1 C14 H14A 109.5 . .
C1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 S3 Fe2 117.0(2) . 2_676
C13 S3 Fe2 107.7(2) . .
Fe2 S3 Fe2 72.56(7) 2_676 .
O4 C4 Fe1 175.9(7) . .
O5 C5 Fe1 176.7(6) . .
O6 C6 Fe1 177.4(7) . .
O7 C7 Fe2 175.2(6) . .
C5A Fe1A C4A 99.8(3) . .
C5A Fe1A C6A 92.5(3) . .
C4A Fe1A C6A 99.3(3) . .
C5A Fe1A S2A 160.9(2) . .
C4A Fe1A S2A 99.0(2) . .
C6A Fe1A S2A 87.8(2) . .
C5A Fe1A S1A 86.0(3) . .
C4A Fe1A S1A 104.0(3) . .
C6A Fe1A S1A 156.5(2) . .
S2A Fe1A S1A 86.20(8) . .
C5A Fe1A Fe2A 105.7(2) . .
C4A Fe1A Fe2A 145.7(2) . .
C6A Fe1A Fe2A 102.0(2) . .
S2A Fe1A Fe2A 55.70(5) . .
S1A Fe1A Fe2A 56.31(5) . .
C7A Fe2A S3A 99.1(2) . .
C7A Fe2A S3A 95.0(2) . 2_565
S3A Fe2A S3A 107.09(7) . 2_565
C7A Fe2A S2A 88.0(2) . .
S3A Fe2A S2A 91.65(8) . .
S3A Fe2A S2A 160.25(7) 2_565 .
C7A Fe2A S1A 159.1(2) . .
S3A Fe2A S1A 100.90(8) . .
S3A Fe2A S1A 84.76(8) 2_565 .
S2A Fe2A S1A 85.61(7) . .
C7A Fe2A Fe1A 104.7(2) . .
S3A Fe2A Fe1A 137.66(6) . .
S3A Fe2A Fe1A 105.08(6) 2_565 .
S2A Fe2A Fe1A 55.44(6) . .
S1A Fe2A Fe1A 55.64(6) . .
C7A Fe2A Fe2A 101.9(2) . 2_565
S3A Fe2A Fe2A 53.65(6) . 2_565
S3A Fe2A Fe2A 53.44(5) 2_565 2_565
S2A Fe2A Fe2A 144.80(7) . 2_565
S1A Fe2A Fe2A 94.70(7) . 2_565
Fe1A Fe2A Fe2A 147.18(6) . 2_565
C11A S1A Fe1A 110.2(3) . .
C11A S1A Fe2A 111.1(2) . .
Fe1A S1A Fe2A 68.05(7) . .
C1A C11A S1A 117.4(4) . .
C1A C11A H11C 108.0 . .
S1A C11A H11C 108.0 . .
C1A C11A H11D 108.0 . .
S1A C11A H11D 108.0 . .
H11C C11A H11D 107.2 . .
C12A S2A Fe1A 114.1(2) . .
C12A S2A Fe2A 108.1(2) . .
Fe1A S2A Fe2A 68.86(7) . .
C1A C12A S2A 120.7(4) . .
C1A C12A H12C 107.2 . .
S2A C12A H12C 107.2 . .
C1A C12A H12D 107.2 . .
S2A C12A H12D 107.2 . .
H12C C12A H12D 106.8 . .
C12A C1A C11A 110.7(6) . .
C12A C1A C14A 106.8(5) . .
C11A C1A C14A 107.6(5) . .
C12A C1A C13A 113.1(5) . .
C11A C1A C13A 111.7(5) . .
C14A C1A C13A 106.5(5) . .
C1A C13A S3A 119.4(5) . .
C1A C13A H13C 107.5 . .
S3A C13A H13C 107.5 . .
C1A C13A H13D 107.5 . .
S3A C13A H13D 107.5 . .
H13C C13A H13D 107.0 . .
C13A S3A Fe2A 107.3(2) . .
C13A S3A Fe2A 116.4(3) . 2_565
Fe2A S3A Fe2A 72.91(7) . 2_565
C1A C14A H14D 109.5 . .
C1A C14A H14E 109.5 . .
H14D C14A H14E 109.5 . .
C1A C14A H14F 109.5 . .
H14D C14A H14F 109.5 . .
H14E C14A H14F 109.5 . .
O4A C4A Fe1A 176.8(7) . .
O5A C5A Fe1A 176.5(7) . .
O6A C6A Fe1A 178.6(6) . .
O7A C7A Fe2A 174.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C4 1.772(8) .
Fe1 C5 1.794(8) .
Fe1 C6 1.796(6) .
Fe1 S2 2.254(2) .
Fe1 S1 2.2603(18) .
Fe1 Fe2 2.5384(16) .
Fe2 C7 1.768(7) .
Fe2 S3 2.224(2) 2_676
Fe2 S3 2.241(2) .
Fe2 S2 2.246(2) .
Fe2 S1 2.290(2) .
Fe2 Fe2 2.642(2) 2_676
S1 C11 1.826(6) .
C11 C1 1.526(9) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
S2 C12 1.830(6) .
C12 C1 1.542(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C1 C14 1.531(8) .
C1 C13 1.554(10) .
C13 S3 1.840(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
S3 Fe2 2.224(2) 2_676
C4 O4 1.171(9) .
C5 O5 1.164(8) .
C6 O6 1.158(7) .
C7 O7 1.166(7) .
Fe1A C5A 1.766(7) .
Fe1A C4A 1.805(7) .
Fe1A C6A 1.810(9) .
Fe1A S2A 2.249(2) .
Fe1A S1A 2.267(2) .
Fe1A Fe2A 2.5474(14) .
Fe2A C7A 1.774(8) .
Fe2A S3A 2.2352(19) .
Fe2A S3A 2.241(2) 2_565
Fe2A S2A 2.256(2) .
Fe2A S1A 2.2852(18) .
Fe2A Fe2A 2.660(2) 2_565
S1A C11A 1.814(6) .
C11A C1A 1.545(8) .
C11A H11C 0.9700 .
C11A H11D 0.9700 .
S2A C12A 1.819(6) .
C12A C1A 1.530(10) .
C12A H12C 0.9700 .
C12A H12D 0.9700 .
C1A C14A 1.545(8) .
C1A C13A 1.547(8) .
C13A S3A 1.828(6) .
C13A H13C 0.9700 .
C13A H13D 0.9700 .
S3A Fe2A 2.241(2) 2_565
C14A H14D 0.9600 .
C14A H14E 0.9600 .
C14A H14F 0.9600 .
C4A O4A 1.152(8) .
C5A O5A 1.172(8) .
C6A O6A 1.152(9) .
C7A O7A 1.158(8) .
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
C4 Fe1 Fe2 C7 122.5(5) . .
C5 Fe1 Fe2 C7 -99.4(3) . .
C6 Fe1 Fe2 C7 -4.3(3) . .
S2 Fe1 Fe2 C7 77.7(2) . .
S1 Fe1 Fe2 C7 -171.6(2) . .
C4 Fe1 Fe2 S3 -138.8(4) . 2_676
C5 Fe1 Fe2 S3 -0.7(2) . 2_676
C6 Fe1 Fe2 S3 94.4(2) . 2_676
S2 Fe1 Fe2 S3 176.37(7) . 2_676
S1 Fe1 Fe2 S3 -72.91(7) . 2_676
C4 Fe1 Fe2 S3 -0.9(4) . .
C5 Fe1 Fe2 S3 137.2(2) . .
C6 Fe1 Fe2 S3 -127.7(2) . .
S2 Fe1 Fe2 S3 -45.71(9) . .
S1 Fe1 Fe2 S3 65.01(10) . .
C4 Fe1 Fe2 S2 44.8(4) . .
C5 Fe1 Fe2 S2 -177.1(2) . .
C6 Fe1 Fe2 S2 -82.0(2) . .
S1 Fe1 Fe2 S2 110.72(8) . .
C4 Fe1 Fe2 S1 -65.9(4) . .
C5 Fe1 Fe2 S1 72.2(2) . .
C6 Fe1 Fe2 S1 167.3(2) . .
S2 Fe1 Fe2 S1 -110.72(8) . .
C4 Fe1 Fe2 Fe2 -94.9(4) . 2_676
C5 Fe1 Fe2 Fe2 43.2(2) . 2_676
C6 Fe1 Fe2 Fe2 138.3(2) . 2_676
S2 Fe1 Fe2 Fe2 -139.76(12) . 2_676
S1 Fe1 Fe2 Fe2 -29.04(10) . 2_676
C4 Fe1 S1 C11 43.0(3) . .
C5 Fe1 S1 C11 139.4(3) . .
C6 Fe1 S1 C11 -132.0(5) . .
S2 Fe1 S1 C11 -54.3(2) . .
Fe2 Fe1 S1 C11 -104.9(2) . .
C4 Fe1 S1 Fe2 147.9(3) . .
C5 Fe1 S1 Fe2 -115.7(2) . .
C6 Fe1 S1 Fe2 -27.1(4) . .
S2 Fe1 S1 Fe2 50.61(6) . .
C7 Fe2 S1 C11 128.1(6) . .
S3 Fe2 S1 C11 -143.8(3) 2_676 .
S3 Fe2 S1 C11 -37.1(3) . .
S2 Fe2 S1 C11 53.9(3) . .
Fe1 Fe2 S1 C11 104.8(3) . .
Fe2 Fe2 S1 C11 -90.7(2) 2_676 .
C7 Fe2 S1 Fe1 23.3(6) . .
S3 Fe2 S1 Fe1 111.37(7) 2_676 .
S3 Fe2 S1 Fe1 -141.90(7) . .
S2 Fe2 S1 Fe1 -50.88(6) . .
Fe2 Fe2 S1 Fe1 164.51(6) 2_676 .
Fe1 S1 C11 C1 71.7(6) . .
Fe2 S1 C11 C1 -1.6(6) . .
C7 Fe2 S2 C12 141.7(3) . .
S3 Fe2 S2 C12 -119.3(3) 2_676 .
S3 Fe2 S2 C12 42.3(3) . .
S1 Fe2 S2 C12 -58.4(3) . .
Fe1 Fe2 S2 C12 -109.1(3) . .
Fe2 Fe2 S2 C12 33.1(3) 2_676 .
C7 Fe2 S2 Fe1 -109.2(2) . .
S3 Fe2 S2 Fe1 -10.2(2) 2_676 .
S3 Fe2 S2 Fe1 151.38(6) . .
S1 Fe2 S2 Fe1 50.66(6) . .
Fe2 Fe2 S2 Fe1 142.17(11) 2_676 .
C4 Fe1 S2 C12 -54.8(3) . .
C5 Fe1 S2 C12 112.0(8) . .
C6 Fe1 S2 C12 -157.7(3) . .
S1 Fe1 S2 C12 50.1(3) . .
Fe2 Fe1 S2 C12 101.7(3) . .
C4 Fe1 S2 Fe2 -156.4(2) . .
C5 Fe1 S2 Fe2 10.3(7) . .
C6 Fe1 S2 Fe2 100.6(2) . .
S1 Fe1 S2 Fe2 -51.54(6) . .
Fe2 S2 C12 C1 14.5(6) . .
Fe1 S2 C12 C1 -59.8(6) . .
S1 C11 C1 C14 179.8(5) . .
S1 C11 C1 C12 -63.8(7) . .
S1 C11 C1 C13 64.1(6) . .
S2 C12 C1 C11 57.5(8) . .
S2 C12 C1 C14 174.7(5) . .
S2 C12 C1 C13 -70.4(7) . .
C11 C1 C13 S3 -80.8(6) . .
C14 C1 C13 S3 161.8(4) . .
C12 C1 C13 S3 46.0(7) . .
C1 C13 S3 Fe2 103.1(5) . 2_676
C1 C13 S3 Fe2 24.1(5) . .
C7 Fe2 S3 C13 -148.7(3) . .
S3 Fe2 S3 C13 113.5(2) 2_676 .
S2 Fe2 S3 C13 -59.9(2) . .
S1 Fe2 S3 C13 26.0(2) . .
Fe1 Fe2 S3 C13 -23.5(2) . .
Fe2 Fe2 S3 C13 113.5(2) 2_676 .
C7 Fe2 S3 Fe2 97.8(2) . 2_676
S3 Fe2 S3 Fe2 0.0 2_676 2_676
S2 Fe2 S3 Fe2 -173.39(7) . 2_676
S1 Fe2 S3 Fe2 -87.52(7) . 2_676
Fe1 Fe2 S3 Fe2 -137.06(9) . 2_676
C5 Fe1 C4 O4 -175(9) . .
C6 Fe1 C4 O4 91(9) . .
S2 Fe1 C4 O4 1(9) . .
S1 Fe1 C4 O4 -87(9) . .
Fe2 Fe1 C4 O4 -34(9) . .
C4 Fe1 C5 O5 42(11) . .
C6 Fe1 C5 O5 145(11) . .
S2 Fe1 C5 O5 -125(11) . .
S1 Fe1 C5 O5 -63(11) . .
Fe2 Fe1 C5 O5 -116(11) . .
C4 Fe1 C6 O6 -162(13) . .
C5 Fe1 C6 O6 100(13) . .
S2 Fe1 C6 O6 -64(13) . .
S1 Fe1 C6 O6 13(13) . .
Fe2 Fe1 C6 O6 -9(13) . .
S3 Fe2 C7 O7 -78(7) 2_676 .
S3 Fe2 C7 O7 174(7) . .
S2 Fe2 C7 O7 82(7) . .
S1 Fe2 C7 O7 8(8) . .
Fe1 Fe2 C7 O7 28(7) . .
Fe2 Fe2 C7 O7 -132(7) 2_676 .
C5A Fe1A Fe2A C7A -98.0(3) . .
C4A Fe1A Fe2A C7A 125.3(5) . .
C6A Fe1A Fe2A C7A -1.9(3) . .
S2A Fe1A Fe2A C7A 77.0(2) . .
S1A Fe1A Fe2A C7A -172.0(2) . .
C5A Fe1A Fe2A S3A 139.8(3) . .
C4A Fe1A Fe2A S3A 3.2(5) . .
C6A Fe1A Fe2A S3A -124.1(2) . .
S2A Fe1A Fe2A S3A -45.23(11) . .
S1A Fe1A Fe2A S3A 65.77(11) . .
C5A Fe1A Fe2A S3A 1.4(2) . 2_565
C4A Fe1A Fe2A S3A -135.2(5) . 2_565
C6A Fe1A Fe2A S3A 97.5(2) . 2_565
S2A Fe1A Fe2A S3A 176.38(8) . 2_565
S1A Fe1A Fe2A S3A -72.61(8) . 2_565
C5A Fe1A Fe2A S2A -175.0(2) . .
C4A Fe1A Fe2A S2A 48.4(5) . .
C6A Fe1A Fe2A S2A -78.9(2) . .
S1A Fe1A Fe2A S2A 111.00(8) . .
C5A Fe1A Fe2A S1A 74.0(2) . .
C4A Fe1A Fe2A S1A -62.6(5) . .
C6A Fe1A Fe2A S1A 170.1(2) . .
S2A Fe1A Fe2A S1A -111.00(8) . .
C5A Fe1A Fe2A Fe2A 45.3(3) . 2_565
C4A Fe1A Fe2A Fe2A -91.3(5) . 2_565
C6A Fe1A Fe2A Fe2A 141.4(2) . 2_565
S2A Fe1A Fe2A Fe2A -139.71(12) . 2_565
S1A Fe1A Fe2A Fe2A -28.70(11) . 2_565
C5A Fe1A S1A C11A 142.7(3) . .
C4A Fe1A S1A C11A 43.6(3) . .
C6A Fe1A S1A C11A -130.3(6) . .
S2A Fe1A S1A C11A -54.8(2) . .
Fe2A Fe1A S1A C11A -105.4(2) . .
C5A Fe1A S1A Fe2A -111.9(2) . .
C4A Fe1A S1A Fe2A 149.0(2) . .
C6A Fe1A S1A Fe2A -24.9(5) . .
S2A Fe1A S1A Fe2A 50.61(6) . .
C7A Fe2A S1A C11A 126.1(6) . .
S3A Fe2A S1A C11A -37.2(3) . .
S3A Fe2A S1A C11A -143.6(3) 2_565 .
S2A Fe2A S1A C11A 53.6(3) . .
Fe1A Fe2A S1A C11A 104.1(3) . .
Fe2A Fe2A S1A C11A -91.1(3) 2_565 .
C7A Fe2A S1A Fe1A 22.1(6) . .
S3A Fe2A S1A Fe1A -141.29(7) . .
S3A Fe2A S1A Fe1A 112.29(7) 2_565 .
S2A Fe2A S1A Fe1A -50.45(6) . .
Fe2A Fe2A S1A Fe1A 164.86(6) 2_565 .
Fe1A S1A C11A C1A 72.1(5) . .
Fe2A S1A C11A C1A -1.3(6) . .
C5A Fe1A S2A C12A 115.9(8) . .
C4A Fe1A S2A C12A -53.7(4) . .
C6A Fe1A S2A C12A -152.8(3) . .
S1A Fe1A S2A C12A 49.9(2) . .
Fe2A Fe1A S2A C12A 101.0(2) . .
C5A Fe1A S2A Fe2A 14.9(8) . .
C4A Fe1A S2A Fe2A -154.8(3) . .
C6A Fe1A S2A Fe2A 106.2(2) . .
S1A Fe1A S2A Fe2A -51.12(6) . .
C7A Fe2A S2A C12A 141.0(3) . .
S3A Fe2A S2A C12A 41.9(2) . .
S3A Fe2A S2A C12A -119.9(3) 2_565 .
S1A Fe2A S2A C12A -58.9(2) . .
Fe1A Fe2A S2A C12A -109.5(2) . .
Fe2A Fe2A S2A C12A 33.0(2) 2_565 .
C7A Fe2A S2A Fe1A -109.5(2) . .
S3A Fe2A S2A Fe1A 151.42(7) . .
S3A Fe2A S2A Fe1A -10.4(2) 2_565 .
S1A Fe2A S2A Fe1A 50.61(6) . .
Fe2A Fe2A S2A Fe1A 142.55(11) 2_565 .
Fe1A S2A C12A C1A -59.1(5) . .
Fe2A S2A C12A C1A 15.3(5) . .
S2A C12A C1A C11A 56.4(6) . .
S2A C12A C1A C14A 173.3(4) . .
S2A C12A C1A C13A -69.9(6) . .
S1A C11A C1A C12A -63.6(6) . .
S1A C11A C1A C14A -180.0(5) . .
S1A C11A C1A C13A 63.4(7) . .
C12A C1A C13A S3A 43.7(7) . .
C11A C1A C13A S3A -82.0(7) . .
C14A C1A C13A S3A 160.7(5) . .
C1A C13A S3A Fe2A 26.2(6) . .
C1A C13A S3A Fe2A 105.3(5) . 2_565
C7A Fe2A S3A C13A -148.8(3) . .
S3A Fe2A S3A C13A 113.1(3) 2_565 .
S2A Fe2A S3A C13A -60.6(3) . .
S1A Fe2A S3A C13A 25.3(3) . .
Fe1A Fe2A S3A C13A -24.8(3) . .
Fe2A Fe2A S3A C13A 113.1(3) 2_565 .
C7A Fe2A S3A Fe2A 98.1(2) . 2_565
S3A Fe2A S3A Fe2A 0.0 2_565 2_565
S2A Fe2A S3A Fe2A -173.66(7) . 2_565
S1A Fe2A S3A Fe2A -87.82(8) . 2_565
Fe1A Fe2A S3A Fe2A -137.87(10) . 2_565
C5A Fe1A C4A O4A -168(13) . .
C6A Fe1A C4A O4A 97(13) . .
S2A Fe1A C4A O4A 8(13) . .
S1A Fe1A C4A O4A -80(13) . .
Fe2A Fe1A C4A O4A -31(13) . .
C4A Fe1A C5A O5A 77(9) . .
C6A Fe1A C5A O5A 177(100) . .
S2A Fe1A C5A O5A -92(9) . .
S1A Fe1A C5A O5A -26(9) . .
Fe2A Fe1A C5A O5A -80(9) . .
C5A Fe1A C6A O6A 130(27) . .
C4A Fe1A C6A O6A -130(27) . .
S2A Fe1A C6A O6A -31(27) . .
S1A Fe1A C6A O6A 44(28) . .
Fe2A Fe1A C6A O6A 23(28) . .
S3A Fe2A C7A O7A 134(5) . .
S3A Fe2A C7A O7A -118(5) 2_565 .
S2A Fe2A C7A O7A 43(5) . .
S1A Fe2A C7A O7A -29(6) . .
Fe1A Fe2A C7A O7A -11(6) . .
Fe2A Fe2A C7A O7A -171(5) 2_565 .
