#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309331.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_4309331
loop_
_publ_author_name
'Jesse W. Tye'
'Jonghyuk Lee'
'Hsiao-Wan Wang'
'Rosario Mejia-Rodriguez'
'Joseph H. Reibenspies'
'Michael B. Hall'
'Marcetta Y. Darensbourg'
_publ_section_title
;
Dual Electron Uptake by Simultaneous Iron and Ligand Reduction in an
N-Heterocyclic Carbene Substituted [FeFe] Hydrogenase Model Compound
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5550
_journal_page_last               5552
_journal_paper_doi               10.1021/ic050402d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C31 H34 Fe2 N2 O5.5 S2'
_chemical_formula_weight         698.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.148(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.158(17)
_cell_length_b                   11.432(10)
_cell_length_c                   30.15(3)
_cell_measurement_temperature    100(2)
_cell_volume                     6310(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1922
_diffrn_reflns_av_sigmaI/netI    0.2928
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13741
_diffrn_reflns_theta_full        23.44
_diffrn_reflns_theta_max         23.44
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.8107
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4490
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1820
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [0.00000+1.00000exp(4.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0570P)²+0.0000sinθ/λ] 
 where P = 0.33333Fo² + 0.66667Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                1666
_reflns_number_total             4490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050402dsi20050317_034453.cif
_cod_data_source_block           rm5mb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        6309(10)
_cod_original_formula_sum        'C31 H34 Fe2 N2 O5.50 S2'
_cod_database_code               4309331
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
Fe1 Fe 0.04281(7) 0.87378(13) 0.36904(5) 0.0356(4) Uani 1 1 d . . .
Fe2 Fe -0.08863(7) 0.80950(13) 0.33724(5) 0.0386(4) Uani 1 1 d . . .
S1 S -0.02057(13) 0.8750(3) 0.29199(8) 0.0446(7) Uani 1 1 d . . .
S2 S -0.05377(13) 0.9780(2) 0.37749(9) 0.0408(7) Uani 1 1 d . . .
C1 C 0.0770(5) 0.7369(11) 0.3575(4) 0.044(3) Uani 1 1 d . . .
O1 O 0.0906(4) 0.6425(7) 0.3502(2) 0.0465(19) Uani 1 1 d . . .
C2 C 0.0603(5) 0.8235(10) 0.4264(4) 0.045(3) Uani 1 1 d . . .
O2 O 0.0705(4) 0.7795(7) 0.4627(3) 0.053(2) Uani 1 1 d . . .
C3 C -0.0787(6) 0.6678(12) 0.3149(4) 0.056(3) Uani 1 1 d . . .
O3 O -0.0723(4) 0.5802(8) 0.2987(3) 0.067(2) Uani 1 1 d . . .
C4 C -0.1036(5) 0.7544(9) 0.3890(4) 0.044(3) Uani 1 1 d . . .
O4 O -0.1185(4) 0.7173(6) 0.4216(3) 0.053(2) Uani 1 1 d . . .
C5 C -0.1826(6) 0.8377(9) 0.3031(3) 0.042(3) Uani 1 1 d . . .
O5 O -0.2414(4) 0.8524(6) 0.2841(2) 0.053(2) Uani 1 1 d . . .
C6 C 0.1314(5) 0.9767(10) 0.3793(3) 0.041(3) Uani 1 1 d . . .
N1 N 0.1979(4) 0.9455(8) 0.3761(3) 0.040(2) Uani 1 1 d . . .
N2 N 0.1451(4) 1.0894(8) 0.3974(3) 0.042(2) Uani 1 1 d . . .
C7 C 0.2500(5) 1.0336(11) 0.3911(4) 0.050(3) Uani 1 1 d . . .
H7 H 0.2997 1.0308 0.3916 0.060 Uiso 1 1 calc R . .
C8 C 0.2172(5) 1.1195(11) 0.4041(4) 0.053(3) Uani 1 1 d . . .
H8 H 0.2391 1.1917 0.4163 0.064 Uiso 1 1 calc R . .
C9 C 0.2167(5) 0.8338(11) 0.3622(4) 0.051(3) Uani 1 1 d . . .
C10 C 0.2012(5) 0.8040(10) 0.3144(3) 0.038(3) Uani 1 1 d . . .
C11 C 0.2204(5) 0.6949(10) 0.3036(3) 0.043(3) Uani 1 1 d . . .
H11 H 0.2112 0.6753 0.2717 0.052 Uiso 1 1 calc R . .
C12 C 0.2523(5) 0.6121(10) 0.3364(4) 0.043(3) Uani 1 1 d . . .
C13 C 0.2677(6) 0.6470(12) 0.3826(4) 0.060(3) Uani 1 1 d . . .
H13 H 0.2898 0.5917 0.4060 0.072 Uiso 1 1 calc R . .
C14 C 0.2532(5) 0.7536(12) 0.3959(4) 0.054(3) Uani 1 1 d . . .
C15 C 0.2715(6) 0.7866(13) 0.4471(3) 0.083(5) Uani 1 1 d . . .
H15A H 0.2937 0.7194 0.4663 0.125 Uiso 1 1 calc R . .
H15B H 0.2267 0.8091 0.4542 0.125 Uiso 1 1 calc R . .
H15C H 0.3058 0.8523 0.4536 0.125 Uiso 1 1 calc R . .
C16 C 0.1645(5) 0.8947(9) 0.2784(3) 0.044(3) Uani 1 1 d . . .
H16A H 0.1709 0.8734 0.2484 0.066 Uiso 1 1 calc R . .
H16B H 0.1866 0.9715 0.2880 0.066 Uiso 1 1 calc R . .
H16C H 0.1123 0.8979 0.2756 0.066 Uiso 1 1 calc R . .
C17 C 0.2683(6) 0.4917(12) 0.3229(4) 0.075(4) Uani 1 1 d . . .
H17A H 0.2229 0.4550 0.3042 0.113 Uiso 1 1 calc R . .
H17B H 0.2894 0.4451 0.3509 0.113 Uiso 1 1 calc R . .
H17C H 0.3030 0.4961 0.3047 0.113 Uiso 1 1 calc R . .
C18 C 0.0927(5) 1.1757(9) 0.4053(3) 0.037(3) Uani 1 1 d . . .
C19 C 0.0719(5) 1.1723(10) 0.4443(4) 0.043(3) Uani 1 1 d . . .
C20 C 0.0256(5) 1.2589(10) 0.4525(3) 0.042(3) Uani 1 1 d . . .
H20 H 0.0079 1.2536 0.4787 0.050 Uiso 1 1 calc R . .
C21 C 0.0058(6) 1.3520(11) 0.4224(5) 0.064(4) Uani 1 1 d . . .
C22 C 0.0335(7) 1.3552(11) 0.3828(4) 0.066(4) Uani 1 1 d . . .
H22 H 0.0200 1.4185 0.3616 0.079 Uiso 1 1 calc R . .
C23 C 0.0792(6) 1.2687(10) 0.3747(4) 0.051(3) Uani 1 1 d . . .
C24 C 0.0933(5) 1.0754(9) 0.4803(3) 0.047(3) Uani 1 1 d . . .
H24A H 0.0505 1.0267 0.4787 0.071 Uiso 1 1 calc R . .
H24B H 0.1114 1.1100 0.5113 0.071 Uiso 1 1 calc R . .
H24C H 0.1316 1.0272 0.4741 0.071 Uiso 1 1 calc R . .
C25 C 0.1103(7) 1.2820(12) 0.3350(4) 0.082(4) Uani 1 1 d . . .
H25A H 0.1427 1.3503 0.3403 0.122 Uiso 1 1 calc R . .
H25B H 0.0705 1.2929 0.3061 0.122 Uiso 1 1 calc R . .
H25C H 0.1382 1.2117 0.3324 0.122 Uiso 1 1 calc R . .
C26 C -0.0381(6) 1.4498(11) 0.4324(5) 0.087(5) Uani 1 1 d . . .
H26A H -0.0785 1.4675 0.4046 0.131 Uiso 1 1 calc R . .
H26B H -0.0071 1.5191 0.4416 0.131 Uiso 1 1 calc R . .
H26C H -0.0578 1.4274 0.4578 0.131 Uiso 1 1 calc R . .
C27 C -0.0548(6) 1.0111(12) 0.2668(4) 0.068(4) Uani 1 1 d . . .
H27A H -0.0322 1.0288 0.2419 0.082 Uiso 1 1 calc R . .
H27B H -0.1081 1.0032 0.2520 0.082 Uiso 1 1 calc R . .
C28 C -0.0428(7) 1.1048(12) 0.2970(4) 0.072(4) Uani 1 1 d . . .
H28A H -0.0584 1.1769 0.2786 0.087 Uiso 1 1 calc R . .
H28B H 0.0104 1.1111 0.3123 0.087 Uiso 1 1 calc R . .
C29 C -0.0835(5) 1.1007(9) 0.3371(4) 0.064(4) Uani 1 1 d . . .
H29A H -0.1369 1.0948 0.3223 0.077 Uiso 1 1 calc R . .
H29B H -0.0739 1.1749 0.3549 0.077 Uiso 1 1 calc R . .
O1S O 0.6931(10) 0.5302(18) 0.4576(6) 0.111(5) Uani 0.50 1 d PD A -1
C2S C 0.7578(12) 0.581(3) 0.4521(6) 0.111(5) Uani 0.50 1 d PD A -1
H2SA H 0.7457 0.6494 0.4313 0.133 Uiso 0.50 1 calc PR A -1
H2SB H 0.7840 0.5230 0.4384 0.133 Uiso 0.50 1 calc PR A -1
C3S C 0.8046(11) 0.617(2) 0.4995(8) 0.111(5) Uani 0.50 1 d PD A -1
H3SA H 0.8048 0.7030 0.5028 0.133 Uiso 0.50 1 calc PR A -1
H3SB H 0.8554 0.5894 0.5050 0.133 Uiso 0.50 1 calc PR A -1
C4S C 0.7699(11) 0.559(3) 0.5329(6) 0.111(5) Uani 0.50 1 d PD A -1
H4SA H 0.7745 0.6091 0.5605 0.133 Uiso 0.50 1 calc PR A -1
H4SB H 0.7922 0.4820 0.5432 0.133 Uiso 0.50 1 calc PR A -1
C5S C 0.6904(10) 0.547(3) 0.5040(7) 0.111(5) Uani 0.50 1 d PD A -1
H5SA H 0.6675 0.4784 0.5144 0.133 Uiso 0.50 1 calc PR A -1
H5SB H 0.6622 0.6177 0.5064 0.133 Uiso 0.50 1 calc PR A -1
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'
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
_geom_angle_publ_flag
C2 Fe1 C1 86.0(5) . . ?
C2 Fe1 C6 97.6(4) . . ?
C1 Fe1 C6 101.7(5) . . ?
C2 Fe1 S2 89.2(3) . . ?
C1 Fe1 S2 147.6(3) . . ?
C6 Fe1 S2 110.7(3) . . ?
C2 Fe1 S1 153.3(3) . . ?
C1 Fe1 S1 85.5(3) . . ?
C6 Fe1 S1 108.9(3) . . ?
S2 Fe1 S1 84.53(11) . . ?
C2 Fe1 Fe2 99.1(3) . . ?
C1 Fe1 Fe2 93.1(3) . . ?
C6 Fe1 Fe2 158.4(3) . . ?
S2 Fe1 Fe2 56.13(9) . . ?
S1 Fe1 Fe2 56.19(8) . . ?
C4 Fe2 C3 94.1(5) . . ?
C4 Fe2 C5 99.8(4) . . ?
C3 Fe2 C5 98.3(5) . . ?
C4 Fe2 S2 86.0(3) . . ?
C3 Fe2 S2 157.6(4) . . ?
C5 Fe2 S2 103.8(3) . . ?
C4 Fe2 S1 155.6(3) . . ?
C3 Fe2 S1 85.9(4) . . ?
C5 Fe2 S1 104.4(3) . . ?
S2 Fe2 S1 84.88(12) . . ?
C4 Fe2 Fe1 99.8(3) . . ?
C3 Fe2 Fe1 101.7(3) . . ?
C5 Fe2 Fe1 150.8(3) . . ?
S2 Fe2 Fe1 56.41(7) . . ?
S1 Fe2 Fe1 56.48(10) . . ?
C27 S1 Fe2 110.0(4) . . ?
C27 S1 Fe1 117.4(4) . . ?
Fe2 S1 Fe1 67.33(11) . . ?
C29 S2 Fe2 108.0(4) . . ?
C29 S2 Fe1 115.5(4) . . ?
Fe2 S2 Fe1 67.46(10) . . ?
O1 C1 Fe1 171.1(9) . . ?
O2 C2 Fe1 173.5(10) . . ?
O3 C3 Fe2 176.5(11) . . ?
O4 C4 Fe2 175.5(9) . . ?
O5 C5 Fe2 176.1(10) . . ?
N1 C6 N2 101.4(8) . . ?
N1 C6 Fe1 127.2(8) . . ?
N2 C6 Fe1 130.8(7) . . ?
C6 N1 C7 112.6(9) . . ?
C6 N1 C9 125.6(9) . . ?
C7 N1 C9 121.7(8) . . ?
C8 N2 C6 110.7(9) . . ?
C8 N2 C18 120.6(9) . . ?
C6 N2 C18 128.6(8) . . ?
C8 C7 N1 106.5(9) . . ?
C7 C8 N2 108.8(10) . . ?
C14 C9 N1 119.5(10) . . ?
C14 C9 C10 119.3(11) . . ?
N1 C9 C10 121.1(10) . . ?
C11 C10 C9 118.0(10) . . ?
C11 C10 C16 123.6(9) . . ?
C9 C10 C16 118.4(10) . . ?
C10 C11 C12 123.3(10) . . ?
C11 C12 C13 116.1(11) . . ?
C11 C12 C17 121.5(10) . . ?
C13 C12 C17 122.4(10) . . ?
C14 C13 C12 124.0(11) . . ?
C13 C14 C9 119.1(10) . . ?
C13 C14 C15 121.5(12) . . ?
C9 C14 C15 119.4(11) . . ?
C19 C18 C23 124.1(11) . . ?
C19 C18 N2 120.8(10) . . ?
C23 C18 N2 114.0(9) . . ?
C18 C19 C20 119.9(11) . . ?
C18 C19 C24 123.9(10) . . ?
C20 C19 C24 116.2(9) . . ?
C21 C20 C19 119.8(11) . . ?
C20 C21 C22 117.9(11) . . ?
C20 C21 C26 120.7(13) . . ?
C22 C21 C26 121.2(13) . . ?
C23 C22 C21 122.2(11) . . ?
C18 C23 C22 115.6(11) . . ?
C18 C23 C25 125.0(12) . . ?
C22 C23 C25 119.3(12) . . ?
C28 C27 S1 115.4(9) . . ?
C27 C28 C29 116.6(11) . . ?
C28 C29 S2 113.1(7) . . ?
C2S O1S C5S 110.2(7) . . ?
O1S C2S C3S 107.4(6) . . ?
C2S C3S C4S 104.9(7) . . ?
C3S C4S C5S 102.9(7) . . ?
O1S C5S C4S 104.6(8) . . ?
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 C2 1.758(12) . ?
Fe1 C1 1.771(13) . ?
Fe1 C6 2.012(10) . ?
Fe1 S2 2.277(3) . ?
Fe1 S1 2.282(4) . ?
Fe1 Fe2 2.525(3) . ?
Fe2 C4 1.782(13) . ?
Fe2 C3 1.785(14) . ?
Fe2 C5 1.820(12) . ?
Fe2 S2 2.270(3) . ?
Fe2 S1 2.274(3) . ?
S1 C27 1.770(13) . ?
S2 C29 1.834(11) . ?
C1 O1 1.146(12) . ?
C2 O2 1.168(11) . ?
C3 O3 1.138(13) . ?
C4 O4 1.179(11) . ?
C5 O5 1.115(11) . ?
C6 N1 1.355(11) . ?
C6 N2 1.394(13) . ?
N1 C7 1.395(12) . ?
N1 C9 1.423(13) . ?
N2 C8 1.380(12) . ?
N2 C18 1.476(12) . ?
C7 C8 1.286(14) . ?
C9 C14 1.392(15) . ?
C9 C10 1.424(13) . ?
C10 C11 1.367(14) . ?
C10 C16 1.517(13) . ?
C11 C12 1.376(13) . ?
C12 C13 1.394(14) . ?
C12 C17 1.492(15) . ?
C13 C14 1.338(15) . ?
C14 C15 1.527(13) . ?
C18 C19 1.347(13) . ?
C18 C23 1.382(14) . ?
C19 C20 1.399(13) . ?
C19 C24 1.520(14) . ?
C20 C21 1.376(15) . ?
C21 C22 1.442(17) . ?
C21 C26 1.484(15) . ?
C22 C23 1.390(16) . ?
C23 C25 1.494(15) . ?
C27 C28 1.381(15) . ?
C28 C29 1.621(16) . ?
O1S C2S 1.419(9) . ?
O1S C5S 1.430(9) . ?
C2S C3S 1.502(9) . ?
C3S C4S 1.512(10) . ?
C4S C5S 1.522(10) . ?
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
C2 Fe1 Fe2 C4 4.5(5) . . . . ?
C1 Fe1 Fe2 C4 90.9(5) . . . . ?
C6 Fe1 Fe2 C4 -135.8(9) . . . . ?
S2 Fe1 Fe2 C4 -78.4(3) . . . . ?
S1 Fe1 Fe2 C4 173.4(4) . . . . ?
C2 Fe1 Fe2 C3 -91.9(5) . . . . ?
C1 Fe1 Fe2 C3 -5.4(5) . . . . ?
C6 Fe1 Fe2 C3 127.9(9) . . . . ?
S2 Fe1 Fe2 C3 -174.8(4) . . . . ?
S1 Fe1 Fe2 C3 77.1(4) . . . . ?
C2 Fe1 Fe2 C5 136.0(7) . . . . ?
C1 Fe1 Fe2 C5 -137.6(7) . . . . ?
C6 Fe1 Fe2 C5 -4.3(11) . . . . ?
S2 Fe1 Fe2 C5 53.1(6) . . . . ?
S1 Fe1 Fe2 C5 -55.1(6) . . . . ?
C2 Fe1 Fe2 S2 82.9(4) . . . . ?
C1 Fe1 Fe2 S2 169.3(4) . . . . ?
C6 Fe1 Fe2 S2 -57.3(8) . . . . ?
S1 Fe1 Fe2 S2 -108.15(14) . . . . ?
C2 Fe1 Fe2 S1 -169.0(4) . . . . ?
C1 Fe1 Fe2 S1 -82.5(4) . . . . ?
C6 Fe1 Fe2 S1 50.8(8) . . . . ?
S2 Fe1 Fe2 S1 108.15(14) . . . . ?
C4 Fe2 S1 C27 -128.2(9) . . . . ?
C3 Fe2 S1 C27 140.8(6) . . . . ?
C5 Fe2 S1 C27 43.3(6) . . . . ?
S2 Fe2 S1 C27 -59.7(5) . . . . ?
Fe1 Fe2 S1 C27 -112.3(5) . . . . ?
C4 Fe2 S1 Fe1 -15.9(8) . . . . ?
C3 Fe2 S1 Fe1 -106.9(4) . . . . ?
C5 Fe2 S1 Fe1 155.6(3) . . . . ?
S2 Fe2 S1 Fe1 52.63(10) . . . . ?
C2 Fe1 S1 C27 126.4(9) . . . . ?
C1 Fe1 S1 C27 -161.7(5) . . . . ?
C6 Fe1 S1 C27 -60.9(5) . . . . ?
S2 Fe1 S1 C27 49.1(4) . . . . ?
Fe2 Fe1 S1 C27 101.5(4) . . . . ?
C2 Fe1 S1 Fe2 24.9(8) . . . . ?
C1 Fe1 S1 Fe2 96.7(3) . . . . ?
C6 Fe1 S1 Fe2 -162.4(3) . . . . ?
S2 Fe1 S1 Fe2 -52.43(11) . . . . ?
C4 Fe2 S2 C29 -144.6(5) . . . . ?
C3 Fe2 S2 C29 124.3(10) . . . . ?
C5 Fe2 S2 C29 -45.6(5) . . . . ?
S1 Fe2 S2 C29 58.1(4) . . . . ?
Fe1 Fe2 S2 C29 110.8(4) . . . . ?
C4 Fe2 S2 Fe1 104.6(3) . . . . ?
C3 Fe2 S2 Fe1 13.5(10) . . . . ?
C5 Fe2 S2 Fe1 -156.3(3) . . . . ?
S1 Fe2 S2 Fe1 -52.70(10) . . . . ?
C2 Fe1 S2 C29 158.5(5) . . . . ?
C1 Fe1 S2 C29 -120.2(8) . . . . ?
C6 Fe1 S2 C29 60.6(5) . . . . ?
S1 Fe1 S2 C29 -47.5(4) . . . . ?
Fe2 Fe1 S2 C29 -100.0(4) . . . . ?
C2 Fe1 S2 Fe2 -101.5(3) . . . . ?
C1 Fe1 S2 Fe2 -20.2(7) . . . . ?
C6 Fe1 S2 Fe2 160.6(3) . . . . ?
S1 Fe1 S2 Fe2 52.48(10) . . . . ?
C2 Fe1 C1 O1 76(6) . . . . ?
C6 Fe1 C1 O1 173(6) . . . . ?
S2 Fe1 C1 O1 -6(7) . . . . ?
S1 Fe1 C1 O1 -79(6) . . . . ?
Fe2 Fe1 C1 O1 -23(6) . . . . ?
C1 Fe1 C2 O2 -31(7) . . . . ?
C6 Fe1 C2 O2 -133(7) . . . . ?
S2 Fe1 C2 O2 117(7) . . . . ?
S1 Fe1 C2 O2 41(8) . . . . ?
Fe2 Fe1 C2 O2 61(7) . . . . ?
C4 Fe2 C3 O3 174(17) . . . . ?
C5 Fe2 C3 O3 73(17) . . . . ?
S2 Fe2 C3 O3 -97(17) . . . . ?
S1 Fe2 C3 O3 -31(17) . . . . ?
Fe1 Fe2 C3 O3 -86(17) . . . . ?
C3 Fe2 C4 O4 -86(12) . . . . ?
C5 Fe2 C4 O4 13(12) . . . . ?
S2 Fe2 C4 O4 116(12) . . . . ?
S1 Fe2 C4 O4 -175(11) . . . . ?
Fe1 Fe2 C4 O4 171(12) . . . . ?
C4 Fe2 C5 O5 -3(15) . . . . ?
C3 Fe2 C5 O5 93(14) . . . . ?
S2 Fe2 C5 O5 -91(14) . . . . ?
S1 Fe2 C5 O5 -179(100) . . . . ?
Fe1 Fe2 C5 O5 -134(14) . . . . ?
C2 Fe1 C6 N1 89.5(9) . . . . ?
C1 Fe1 C6 N1 2.0(10) . . . . ?
S2 Fe1 C6 N1 -178.5(7) . . . . ?
S1 Fe1 C6 N1 -87.2(8) . . . . ?
Fe2 Fe1 C6 N1 -130.2(8) . . . . ?
C2 Fe1 C6 N2 -80.1(10) . . . . ?
C1 Fe1 C6 N2 -167.6(9) . . . . ?
S2 Fe1 C6 N2 11.9(10) . . . . ?
S1 Fe1 C6 N2 103.2(9) . . . . ?
Fe2 Fe1 C6 N2 60.3(14) . . . . ?
N2 C6 N1 C7 -0.3(11) . . . . ?
Fe1 C6 N1 C7 -172.2(7) . . . . ?
N2 C6 N1 C9 175.7(9) . . . . ?
Fe1 C6 N1 C9 3.7(14) . . . . ?
N1 C6 N2 C8 -0.2(11) . . . . ?
Fe1 C6 N2 C8 171.4(8) . . . . ?
N1 C6 N2 C18 174.3(8) . . . . ?
Fe1 C6 N2 C18 -14.1(15) . . . . ?
C6 N1 C7 C8 0.6(12) . . . . ?
C9 N1 C7 C8 -175.5(10) . . . . ?
N1 C7 C8 N2 -0.7(12) . . . . ?
C6 N2 C8 C7 0.6(13) . . . . ?
C18 N2 C8 C7 -174.4(9) . . . . ?
C6 N1 C9 C14 -99.5(12) . . . . ?
C7 N1 C9 C14 76.2(13) . . . . ?
C6 N1 C9 C10 82.8(13) . . . . ?
C7 N1 C9 C10 -101.5(11) . . . . ?
C14 C9 C10 C11 2.6(14) . . . . ?
N1 C9 C10 C11 -179.7(9) . . . . ?
C14 C9 C10 C16 -177.2(9) . . . . ?
N1 C9 C10 C16 0.5(14) . . . . ?
C9 C10 C11 C12 1.5(15) . . . . ?
C16 C10 C11 C12 -178.6(8) . . . . ?
C10 C11 C12 C13 -2.9(14) . . . . ?
C10 C11 C12 C17 176.3(10) . . . . ?
C11 C12 C13 C14 0.1(16) . . . . ?
C17 C12 C13 C14 -179.1(11) . . . . ?
C12 C13 C14 C9 4.0(18) . . . . ?
C12 C13 C14 C15 -180.0(10) . . . . ?
N1 C9 C14 C13 177.0(10) . . . . ?
C10 C9 C14 C13 -5.2(16) . . . . ?
N1 C9 C14 C15 0.8(15) . . . . ?
C10 C9 C14 C15 178.6(9) . . . . ?
C8 N2 C18 C19 -102.5(11) . . . . ?
C6 N2 C18 C19 83.5(12) . . . . ?
C8 N2 C18 C23 66.2(12) . . . . ?
C6 N2 C18 C23 -107.8(11) . . . . ?
C23 C18 C19 C20 8.8(15) . . . . ?
N2 C18 C19 C20 176.2(8) . . . . ?
C23 C18 C19 C24 -173.7(9) . . . . ?
N2 C18 C19 C24 -6.3(14) . . . . ?
C18 C19 C20 C21 -4.7(15) . . . . ?
C24 C19 C20 C21 177.6(9) . . . . ?
C19 C20 C21 C22 0.7(15) . . . . ?
C19 C20 C21 C26 -174.9(10) . . . . ?
C20 C21 C22 C23 -0.5(16) . . . . ?
C26 C21 C22 C23 175.1(11) . . . . ?
C19 C18 C23 C22 -8.2(15) . . . . ?
N2 C18 C23 C22 -176.4(8) . . . . ?
C19 C18 C23 C25 171.1(10) . . . . ?
N2 C18 C23 C25 2.9(14) . . . . ?
C21 C22 C23 C18 3.9(16) . . . . ?
C21 C22 C23 C25 -175.5(10) . . . . ?
Fe2 S1 C27 C28 71.1(10) . . . . ?
Fe1 S1 C27 C28 -3.0(11) . . . . ?
S1 C27 C28 C29 -65.2(13) . . . . ?
C27 C28 C29 S2 63.1(13) . . . . ?
Fe2 S2 C29 C28 -65.3(8) . . . . ?
Fe1 S2 C29 C28 7.8(9) . . . . ?
C5S O1S C2S C3S 8(3) . . . . ?
O1S C2S C3S C4S 12(3) . . . . ?
C2S C3S C4S C5S -27(3) . . . . ?
C2S O1S C5S C4S -25(3) . . . . ?
C3S C4S C5S O1S 32(3) . . . . ?
