# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_d:complex8
_database_code_depnum_ccdc_archive 'CCDC 1031233'
_audit_update_record             
;
2014-10-27 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H28 Fe2 S'
_chemical_formula_sum            'C27 H28 Fe2 S'
_chemical_formula_weight         496.25

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'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P cab'
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_Int_Tables_number      61

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x-1/2, -y-1/2, z'

_cell_length_a                   9.7243(7)
_cell_length_b                   13.7133(10)
_cell_length_c                   32.524(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4337.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      28.90

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_process_details   'Walker, N. & Stuart, D. (1983)'

_exptl_special_details           
; 
A crystal was mounted at 173K on a Stoe Image Plate Diffraction
System (Stoe & Cie, 2000) using MoKα graphite monochromated
radiation.  Image plate distance 100 mm, φ oscillation scans
0 - 200°, step Δφ = 1.0°, 6 minutes per frame.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            39265
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_sigmaI/netI    0.1370
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         29.23
_reflns_number_total             5881
_reflns_number_gt                2950
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0095P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5881
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0431
_refine_ls_wR_factor_gt          0.0389
_refine_ls_goodness_of_fit_ref   0.599
_refine_ls_restrained_S_all      0.599
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.3308(2) 0.07434(14) 0.15532(6) 0.0155(5) Uani 1 1 d . . .
C2 C 0.20445(19) 0.04893(17) 0.17484(6) 0.0209(5) Uani 1 1 d . . .
H2 H 0.1710 -0.0141 0.1783 0.025 Uiso 1 1 calc R . .
C3 C 0.1381(2) 0.13530(18) 0.18812(7) 0.0255(6) Uani 1 1 d . . .
H3 H 0.0534 0.1388 0.2013 0.031 Uiso 1 1 calc R . .
C4 C 0.2231(2) 0.21510(16) 0.17784(7) 0.0252(6) Uani 1 1 d . . .
H4 H 0.2044 0.2804 0.1832 0.030 Uiso 1 1 calc R . .
C5 C 0.3420(2) 0.17835(15) 0.15792(6) 0.0212(5) Uani 1 1 d . . .
H5 H 0.4151 0.2155 0.1482 0.025 Uiso 1 1 calc R . .
C6 C 0.4949(3) 0.07160(19) 0.24701(7) 0.0329(7) Uani 1 1 d . . .
H6 H 0.5690 0.0388 0.2354 0.039 Uiso 1 1 calc R . .
C7 C 0.3740(3) 0.02828(19) 0.26248(7) 0.0336(6) Uani 1 1 d . . .
H7 H 0.3545 -0.0381 0.2630 0.040 Uiso 1 1 calc R . .
C8 C 0.2880(2) 0.10351(18) 0.27697(7) 0.0321(6) Uani 1 1 d . . .
H8 H 0.2015 0.0956 0.2887 0.039 Uiso 1 1 calc R . .
C9 C 0.3560(3) 0.19252(18) 0.27058(7) 0.0296(6) Uani 1 1 d . . .
H9 H 0.3222 0.2539 0.2774 0.036 Uiso 1 1 calc R . .
C10 C 0.4837(3) 0.17308(18) 0.25220(7) 0.0296(6) Uani 1 1 d . . .
H10 H 0.5494 0.2192 0.2448 0.036 Uiso 1 1 calc R . .
C11 C 0.3632(2) -0.02945(14) 0.09283(6) 0.0155(5) Uani 1 1 d . . .
C12 C 0.2263(2) -0.06536(14) 0.08851(7) 0.0225(5) Uani 1 1 d . . .
H12 H 0.1592 -0.0650 0.1089 0.027 Uiso 1 1 calc R . .
C13 C 0.2093(2) -0.10167(15) 0.04810(8) 0.0282(6) Uani 1 1 d . . .
H13 H 0.1296 -0.1294 0.0375 0.034 Uiso 1 1 calc R . .
C14 C 0.3346(3) -0.08838(16) 0.02668(7) 0.0301(6) Uani 1 1 d . . .
H14 H 0.3519 -0.1055 -0.0005 0.036 Uiso 1 1 calc R . .
C15 C 0.4290(2) -0.04414(16) 0.05427(6) 0.0216(5) Uani 1 1 d . . .
H15 H 0.5194 -0.0274 0.0481 0.026 Uiso 1 1 calc R . .
C16 C 0.2850(3) 0.19144(16) 0.05397(8) 0.0331(7) Uani 1 1 d . . .
H16 H 0.3472 0.2223 0.0714 0.040 Uiso 1 1 calc R . .
C17 C 0.1493(3) 0.16359(17) 0.06419(8) 0.0339(7) Uani 1 1 d . . .
H17 H 0.1064 0.1723 0.0895 0.041 Uiso 1 1 calc R . .
C18 C 0.0909(2) 0.1201(2) 0.02885(8) 0.0371(6) Uani 1 1 d . . .
H18 H 0.0019 0.0958 0.0268 0.045 Uiso 1 1 calc R . .
C19 C 0.1893(3) 0.11975(18) -0.00268(7) 0.0363(6) Uani 1 1 d . . .
H19 H 0.1772 0.0947 -0.0290 0.044 Uiso 1 1 calc R . .
C20 C 0.3101(3) 0.16428(17) 0.01260(8) 0.0362(7) Uani 1 1 d . . .
H20 H 0.3914 0.1740 -0.0019 0.043 Uiso 1 1 calc R . .
C21 C 0.4274(2) 0.00666(14) 0.13251(6) 0.0145(5) Uani 1 1 d . . .
C22 C 0.5674(2) 0.05541(14) 0.12597(7) 0.0177(5) Uani 1 1 d . . .
H22A H 0.5576 0.1011 0.1034 0.021 Uiso 1 1 calc R . .
H22B H 0.5874 0.0935 0.1504 0.021 Uiso 1 1 calc R . .
C23 C 0.6924(2) -0.00707(15) 0.11709(6) 0.0179(5) Uani 1 1 d . . .
C24 C 0.6966(2) -0.10428(15) 0.12065(6) 0.0177(5) Uani 1 1 d . . .
C25 C 0.5737(2) -0.16404(14) 0.13331(7) 0.0209(5) Uani 1 1 d . . .
H25A H 0.6059 -0.2218 0.1476 0.025 Uiso 1 1 calc R . .
H25B H 0.5259 -0.1855 0.1087 0.025 Uiso 1 1 calc R . .
C26 C 0.8161(2) 0.05452(17) 0.10603(8) 0.0335(6) Uani 1 1 d . . .
H26A H 0.8949 0.0132 0.1026 0.050 Uiso 1 1 calc R . .
H26B H 0.8335 0.1006 0.1276 0.050 Uiso 1 1 calc R . .
H26C H 0.7983 0.0889 0.0809 0.050 Uiso 1 1 calc R . .
C27 C 0.8226(2) -0.16588(16) 0.11277(8) 0.0275(6) Uani 1 1 d . . .
H27A H 0.8933 -0.1262 0.1008 0.041 Uiso 1 1 calc R . .
H27B H 0.7996 -0.2179 0.0943 0.041 Uiso 1 1 calc R . .
H27C H 0.8549 -0.1927 0.1383 0.041 Uiso 1 1 calc R . .
Fe1 Fe 0.32658(3) 0.12199(2) 0.215855(10) 0.01801(7) Uani 1 1 d . . .
Fe2 Fe 0.26072(3) 0.04349(2) 0.046847(10) 0.02065(7) Uani 1 1 d . . .
S3 S 0.45354(5) -0.10101(4) 0.165889(17) 0.01863(12) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
C1 C2 1.426(3) . ?
C1 C5 1.433(3) . ?
C1 C21 1.515(3) . ?
C1 Fe1 2.075(2) . ?
C2 C3 1.416(3) . ?
C2 Fe1 2.048(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.412(3) . ?
C3 Fe1 2.051(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.418(3) . ?
C4 Fe1 2.042(2) . ?
C4 H4 0.9300 . ?
C5 Fe1 2.042(2) . ?
C5 H5 0.9300 . ?
C6 C10 1.406(3) . ?
C6 C7 1.410(3) . ?
C6 Fe1 2.045(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.409(3) . ?
C7 Fe1 2.040(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(3) . ?
C8 Fe1 2.038(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.404(3) . ?
C9 Fe1 2.046(2) . ?
C9 H9 0.9300 . ?
C10 Fe1 2.055(2) . ?
C10 H10 0.9300 . ?
C11 C15 1.422(3) . ?
C11 C12 1.426(3) . ?
C11 C21 1.517(3) . ?
C11 Fe2 2.057(2) . ?
C12 C13 1.415(3) . ?
C12 Fe2 2.044(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.415(3) . ?
C13 Fe2 2.053(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.420(3) . ?
C14 Fe2 2.053(2) . ?
C14 H14 0.9300 . ?
C15 Fe2 2.045(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.413(3) . ?
C16 C20 1.417(3) . ?
C16 Fe2 2.056(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.414(3) . ?
C17 Fe2 2.050(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.403(3) . ?
C18 Fe2 2.043(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.414(3) . ?
C19 Fe2 2.042(2) . ?
C19 H19 0.9300 . ?
C20 Fe2 2.053(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.532(3) . ?
C21 S3 1.850(2) . ?
C22 C23 1.515(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.339(3) . ?
C23 C26 1.513(3) . ?
C24 C25 1.506(3) . ?
C24 C27 1.510(3) . ?
C25 S3 1.799(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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 C1 C5 106.4(2) . . ?
C2 C1 C21 127.06(18) . . ?
C5 C1 C21 126.3(2) . . ?
C2 C1 Fe1 68.75(11) . . ?
C5 C1 Fe1 68.41(12) . . ?
C21 C1 Fe1 132.08(15) . . ?
C3 C2 C1 108.89(19) . . ?
C3 C2 Fe1 69.89(12) . . ?
C1 C2 Fe1 70.78(11) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Fe1 C2 H2 125.4 . . ?
C4 C3 C2 108.03(18) . . ?
C4 C3 Fe1 69.50(12) . . ?
C2 C3 Fe1 69.69(12) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 126.4 . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 Fe1 70.15(12) . . ?
C5 C4 Fe1 69.69(12) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 125.8 . . ?
C4 C5 C1 108.6(2) . . ?
C4 C5 Fe1 69.69(12) . . ?
C1 C5 Fe1 70.86(12) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe1 C5 H5 125.3 . . ?
C10 C6 C7 108.1(2) . . ?
C10 C6 Fe1 70.34(15) . . ?
C7 C6 Fe1 69.64(14) . . ?
C10 C6 H6 126.0 . . ?
C7 C6 H6 126.0 . . ?
Fe1 C6 H6 125.6 . . ?
C8 C7 C6 107.8(2) . . ?
C8 C7 Fe1 69.71(13) . . ?
C6 C7 Fe1 69.99(13) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 125.8 . . ?
C9 C8 C7 107.92(19) . . ?
C9 C8 Fe1 70.19(13) . . ?
C7 C8 Fe1 69.87(13) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 125.5 . . ?
C8 C9 C10 108.3(2) . . ?
C8 C9 Fe1 69.62(13) . . ?
C10 C9 Fe1 70.34(14) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 125.8 . . ?
C9 C10 C6 107.9(2) . . ?
C9 C10 Fe1 69.62(14) . . ?
C6 C10 Fe1 69.55(14) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 126.3 . . ?
C15 C11 C12 106.52(18) . . ?
C15 C11 C21 127.67(18) . . ?
C12 C11 C21 125.51(18) . . ?
C15 C11 Fe2 69.26(12) . . ?
C12 C11 Fe2 69.15(11) . . ?
C21 C11 Fe2 131.25(14) . . ?
C13 C12 C11 108.78(19) . . ?
C13 C12 Fe2 70.14(12) . . ?
C11 C12 Fe2 70.14(12) . . ?
C13 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
Fe2 C12 H12 125.7 . . ?
C14 C13 C12 108.2(2) . . ?
C14 C13 Fe2 69.86(13) . . ?
C12 C13 Fe2 69.44(12) . . ?
C14 C13 H13 125.9 . . ?
C12 C13 H13 125.9 . . ?
Fe2 C13 H13 126.3 . . ?
C13 C14 C15 107.5(2) . . ?
C13 C14 Fe2 69.83(13) . . ?
C15 C14 Fe2 69.40(12) . . ?
C13 C14 H14 126.3 . . ?
C15 C14 H14 126.3 . . ?
Fe2 C14 H14 126.1 . . ?
C14 C15 C11 109.0(2) . . ?
C14 C15 Fe2 70.04(12) . . ?
C11 C15 Fe2 70.16(12) . . ?
C14 C15 H15 125.5 . . ?
C11 C15 H15 125.5 . . ?
Fe2 C15 H15 125.9 . . ?
C17 C16 C20 108.2(2) . . ?
C17 C16 Fe2 69.66(14) . . ?
C20 C16 Fe2 69.72(13) . . ?
C17 C16 H16 125.9 . . ?
C20 C16 H16 125.9 . . ?
Fe2 C16 H16 126.3 . . ?
C16 C17 C18 107.3(2) . . ?
C16 C17 Fe2 70.07(13) . . ?
C18 C17 Fe2 69.51(14) . . ?
C16 C17 H17 126.3 . . ?
C18 C17 H17 126.3 . . ?
Fe2 C17 H17 125.7 . . ?
C19 C18 C17 108.8(2) . . ?
C19 C18 Fe2 69.90(14) . . ?
C17 C18 Fe2 70.08(13) . . ?
C19 C18 H18 125.6 . . ?
C17 C18 H18 125.6 . . ?
Fe2 C18 H18 126.0 . . ?
C18 C19 C20 107.9(2) . . ?
C18 C19 Fe2 69.94(13) . . ?
C20 C19 Fe2 70.20(13) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Fe2 C19 H19 125.4 . . ?
C19 C20 C16 107.7(2) . . ?
C19 C20 Fe2 69.40(14) . . ?
C16 C20 Fe2 69.93(14) . . ?
C19 C20 H20 126.1 . . ?
C16 C20 H20 126.1 . . ?
Fe2 C20 H20 126.1 . . ?
C1 C21 C11 111.20(16) . . ?
C1 C21 C22 110.60(16) . . ?
C11 C21 C22 112.97(17) . . ?
C1 C21 S3 106.66(13) . . ?
C11 C21 S3 107.17(13) . . ?
C22 C21 S3 107.91(13) . . ?
C23 C22 C21 119.53(16) . . ?
C23 C22 H22A 107.4 . . ?
C21 C22 H22A 107.4 . . ?
C23 C22 H22B 107.4 . . ?
C21 C22 H22B 107.4 . . ?
H22A C22 H22B 107.0 . . ?
C24 C23 C26 123.5(2) . . ?
C24 C23 C22 124.84(19) . . ?
C26 C23 C22 111.56(17) . . ?
C23 C24 C25 122.77(19) . . ?
C23 C24 C27 124.6(2) . . ?
C25 C24 C27 112.68(17) . . ?
C24 C25 S3 114.51(14) . . ?
C24 C25 H25A 108.6 . . ?
S3 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
S3 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 . . ?
C8 Fe1 C7 40.42(9) . . ?
C8 Fe1 C5 163.79(9) . . ?
C7 Fe1 C5 155.15(10) . . ?
C8 Fe1 C4 125.27(9) . . ?
C7 Fe1 C4 162.74(10) . . ?
C5 Fe1 C4 40.62(8) . . ?
C8 Fe1 C6 67.80(10) . . ?
C7 Fe1 C6 40.37(9) . . ?
C5 Fe1 C6 121.75(10) . . ?
C4 Fe1 C6 154.87(10) . . ?
C8 Fe1 C9 40.20(9) . . ?
C7 Fe1 C9 67.64(9) . . ?
C5 Fe1 C9 127.85(9) . . ?
C4 Fe1 C9 107.46(10) . . ?
C6 Fe1 C9 67.47(10) . . ?
C8 Fe1 C2 117.88(9) . . ?
C7 Fe1 C2 107.88(10) . . ?
C5 Fe1 C2 68.08(9) . . ?
C4 Fe1 C2 68.03(9) . . ?
C6 Fe1 C2 128.43(10) . . ?
C9 Fe1 C2 151.54(9) . . ?
C8 Fe1 C3 105.99(9) . . ?
C7 Fe1 C3 125.80(10) . . ?
C5 Fe1 C3 68.05(9) . . ?
C4 Fe1 C3 40.35(9) . . ?
C6 Fe1 C3 164.39(11) . . ?
C9 Fe1 C3 117.75(10) . . ?
C2 Fe1 C3 40.43(8) . . ?
C8 Fe1 C10 67.56(9) . . ?
C7 Fe1 C10 67.61(9) . . ?
C5 Fe1 C10 110.31(10) . . ?
C4 Fe1 C10 120.09(10) . . ?
C6 Fe1 C10 40.11(8) . . ?
C9 Fe1 C10 40.04(9) . . ?
C2 Fe1 C10 166.58(10) . . ?
C3 Fe1 C10 152.52(10) . . ?
C8 Fe1 C1 152.84(9) . . ?
C7 Fe1 C1 120.16(9) . . ?
C5 Fe1 C1 40.73(7) . . ?
C4 Fe1 C1 68.42(8) . . ?
C6 Fe1 C1 110.35(9) . . ?
C9 Fe1 C1 166.34(9) . . ?
C2 Fe1 C1 40.47(8) . . ?
C3 Fe1 C1 68.18(9) . . ?
C10 Fe1 C1 129.68(10) . . ?
C19 Fe2 C18 40.16(10) . . ?
C19 Fe2 C12 147.27(10) . . ?
C18 Fe2 C12 115.67(10) . . ?
C19 Fe2 C15 131.78(9) . . ?
C18 Fe2 C15 169.45(10) . . ?
C12 Fe2 C15 67.89(9) . . ?
C19 Fe2 C17 68.04(10) . . ?
C18 Fe2 C17 40.42(10) . . ?
C12 Fe2 C17 108.53(10) . . ?
C15 Fe2 C17 149.59(10) . . ?
C19 Fe2 C13 115.43(10) . . ?
C18 Fe2 C13 107.92(10) . . ?
C12 Fe2 C13 40.41(8) . . ?
C15 Fe2 C13 67.83(9) . . ?
C17 Fe2 C13 130.15(10) . . ?
C19 Fe2 C20 40.40(10) . . ?
C18 Fe2 C20 67.58(11) . . ?
C12 Fe2 C20 170.89(10) . . ?
C15 Fe2 C20 110.55(10) . . ?
C17 Fe2 C20 67.96(10) . . ?
C13 Fe2 C20 148.22(10) . . ?
C19 Fe2 C14 108.54(10) . . ?
C18 Fe2 C14 130.10(11) . . ?
C12 Fe2 C14 68.02(9) . . ?
C15 Fe2 C14 40.56(9) . . ?
C17 Fe2 C14 168.54(11) . . ?
C13 Fe2 C14 40.31(9) . . ?
C20 Fe2 C14 117.10(10) . . ?
C19 Fe2 C16 67.83(10) . . ?
C18 Fe2 C16 67.52(10) . . ?
C12 Fe2 C16 131.68(10) . . ?
C15 Fe2 C16 118.33(9) . . ?
C17 Fe2 C16 40.27(10) . . ?
C13 Fe2 C16 169.36(10) . . ?
C20 Fe2 C16 40.36(10) . . ?
C14 Fe2 C16 149.89(11) . . ?
C19 Fe2 C11 170.88(10) . . ?
C18 Fe2 C11 148.22(9) . . ?
C12 Fe2 C11 40.71(8) . . ?
C15 Fe2 C11 40.58(8) . . ?
C17 Fe2 C11 116.52(9) . . ?
C13 Fe2 C11 68.40(9) . . ?
C20 Fe2 C11 132.35(10) . . ?
C14 Fe2 C11 68.56(8) . . ?
C16 Fe2 C11 110.02(9) . . ?
C25 S3 C21 97.30(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
C5 C1 C2 C3 1.5(2) . . . . ?
C21 C1 C2 C3 -172.9(2) . . . . ?
Fe1 C1 C2 C3 59.72(14) . . . . ?
C5 C1 C2 Fe1 -58.26(15) . . . . ?
C21 C1 C2 Fe1 127.4(2) . . . . ?
C1 C2 C3 C4 -1.1(2) . . . . ?
Fe1 C2 C3 C4 59.13(15) . . . . ?
C1 C2 C3 Fe1 -60.27(14) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
Fe1 C3 C4 C5 59.60(15) . . . . ?
C2 C3 C4 Fe1 -59.24(15) . . . . ?
C3 C4 C5 C1 0.6(2) . . . . ?
Fe1 C4 C5 C1 60.44(15) . . . . ?
C3 C4 C5 Fe1 -59.89(15) . . . . ?
C2 C1 C5 C4 -1.2(2) . . . . ?
C21 C1 C5 C4 173.16(19) . . . . ?
Fe1 C1 C5 C4 -59.71(15) . . . . ?
C2 C1 C5 Fe1 58.48(14) . . . . ?
C21 C1 C5 Fe1 -127.1(2) . . . . ?
C10 C6 C7 C8 0.4(3) . . . . ?
Fe1 C6 C7 C8 -59.71(16) . . . . ?
C10 C6 C7 Fe1 60.10(17) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
Fe1 C7 C8 C9 -60.13(16) . . . . ?
C6 C7 C8 Fe1 59.88(16) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
Fe1 C8 C9 C10 -59.92(16) . . . . ?
C7 C8 C9 Fe1 59.93(15) . . . . ?
C8 C9 C10 C6 0.2(3) . . . . ?
Fe1 C9 C10 C6 -59.24(17) . . . . ?
C8 C9 C10 Fe1 59.47(16) . . . . ?
C7 C6 C10 C9 -0.4(3) . . . . ?
Fe1 C6 C10 C9 59.28(16) . . . . ?
C7 C6 C10 Fe1 -59.67(16) . . . . ?
C15 C11 C12 C13 0.3(2) . . . . ?
C21 C11 C12 C13 -173.78(18) . . . . ?
Fe2 C11 C12 C13 59.72(15) . . . . ?
C15 C11 C12 Fe2 -59.45(14) . . . . ?
C21 C11 C12 Fe2 126.51(19) . . . . ?
C11 C12 C13 C14 -0.4(2) . . . . ?
Fe2 C12 C13 C14 59.34(16) . . . . ?
C11 C12 C13 Fe2 -59.71(14) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
Fe2 C13 C14 C15 59.41(16) . . . . ?
C12 C13 C14 Fe2 -59.08(15) . . . . ?
C13 C14 C15 C11 -0.2(3) . . . . ?
Fe2 C14 C15 C11 59.51(15) . . . . ?
C13 C14 C15 Fe2 -59.68(16) . . . . ?
C12 C11 C15 C14 -0.1(2) . . . . ?
C21 C11 C15 C14 173.81(19) . . . . ?
Fe2 C11 C15 C14 -59.44(15) . . . . ?
C12 C11 C15 Fe2 59.38(14) . . . . ?
C21 C11 C15 Fe2 -126.7(2) . . . . ?
C20 C16 C17 C18 -0.5(3) . . . . ?
Fe2 C16 C17 C18 -59.78(17) . . . . ?
C20 C16 C17 Fe2 59.25(16) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
Fe2 C17 C18 C19 -59.38(18) . . . . ?
C16 C17 C18 Fe2 60.14(16) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
Fe2 C18 C19 C20 -60.19(17) . . . . ?
C17 C18 C19 Fe2 59.49(17) . . . . ?
C18 C19 C20 C16 0.4(3) . . . . ?
Fe2 C19 C20 C16 -59.66(16) . . . . ?
C18 C19 C20 Fe2 60.02(17) . . . . ?
C17 C16 C20 C19 0.1(3) . . . . ?
Fe2 C16 C20 C19 59.33(16) . . . . ?
C17 C16 C20 Fe2 -59.22(16) . . . . ?
C2 C1 C21 C11 68.4(2) . . . . ?
C5 C1 C21 C11 -104.8(2) . . . . ?
Fe1 C1 C21 C11 162.43(15) . . . . ?
C2 C1 C21 C22 -165.21(19) . . . . ?
C5 C1 C21 C22 21.5(3) . . . . ?
Fe1 C1 C21 C22 -71.2(2) . . . . ?
C2 C1 C21 S3 -48.1(2) . . . . ?
C5 C1 C21 S3 138.6(2) . . . . ?
Fe1 C1 C21 S3 45.9(2) . . . . ?
C15 C11 C21 C1 141.4(2) . . . . ?
C12 C11 C21 C1 -45.8(3) . . . . ?
Fe2 C11 C21 C1 46.7(2) . . . . ?
C15 C11 C21 C22 16.4(3) . . . . ?
C12 C11 C21 C22 -170.87(18) . . . . ?
Fe2 C11 C21 C22 -78.3(2) . . . . ?
C15 C11 C21 S3 -102.4(2) . . . . ?
C12 C11 C21 S3 70.4(2) . . . . ?
Fe2 C11 C21 S3 162.93(13) . . . . ?
C1 C21 C22 C23 159.74(18) . . . . ?
C11 C21 C22 C23 -74.9(2) . . . . ?
S3 C21 C22 C23 43.4(2) . . . . ?
C21 C22 C23 C24 -11.0(3) . . . . ?
C21 C22 C23 C26 172.42(19) . . . . ?
C26 C23 C24 C25 177.5(2) . . . . ?
C22 C23 C24 C25 1.4(3) . . . . ?
C26 C23 C24 C27 -2.2(4) . . . . ?
C22 C23 C24 C27 -178.4(2) . . . . ?
C23 C24 C25 S3 -28.6(3) . . . . ?
C27 C24 C25 S3 151.24(16) . . . . ?
C9 C8 Fe1 C7 118.72(19) . . . . ?
C9 C8 Fe1 C5 -48.3(4) . . . . ?
C7 C8 Fe1 C5 -167.0(3) . . . . ?
C9 C8 Fe1 C4 -74.47(17) . . . . ?
C7 C8 Fe1 C4 166.81(14) . . . . ?
C9 C8 Fe1 C6 80.90(15) . . . . ?
C7 C8 Fe1 C6 -37.82(14) . . . . ?
C7 C8 Fe1 C9 -118.72(19) . . . . ?
C9 C8 Fe1 C2 -156.18(14) . . . . ?
C7 C8 Fe1 C2 85.10(15) . . . . ?
C9 C8 Fe1 C3 -114.28(15) . . . . ?
C7 C8 Fe1 C3 127.01(14) . . . . ?
C9 C8 Fe1 C10 37.38(14) . . . . ?
C7 C8 Fe1 C10 -81.34(15) . . . . ?
C9 C8 Fe1 C1 172.47(18) . . . . ?
C7 C8 Fe1 C1 53.8(2) . . . . ?
C6 C7 Fe1 C8 -118.8(2) . . . . ?
C8 C7 Fe1 C5 171.4(2) . . . . ?
C6 C7 Fe1 C5 52.6(3) . . . . ?
C8 C7 Fe1 C4 -38.9(4) . . . . ?
C6 C7 Fe1 C4 -157.7(3) . . . . ?
C8 C7 Fe1 C6 118.8(2) . . . . ?
C8 C7 Fe1 C9 37.74(13) . . . . ?
C6 C7 Fe1 C9 -81.04(16) . . . . ?
C8 C7 Fe1 C2 -112.27(13) . . . . ?
C6 C7 Fe1 C2 128.95(15) . . . . ?
C8 C7 Fe1 C3 -71.17(16) . . . . ?
C6 C7 Fe1 C3 170.06(14) . . . . ?
C8 C7 Fe1 C10 81.20(15) . . . . ?
C6 C7 Fe1 C10 -37.58(14) . . . . ?
C8 C7 Fe1 C1 -154.80(13) . . . . ?
C6 C7 Fe1 C1 86.43(16) . . . . ?
C4 C5 Fe1 C8 -33.6(4) . . . . ?
C1 C5 Fe1 C8 -152.8(3) . . . . ?
C4 C5 Fe1 C7 166.7(2) . . . . ?
C1 C5 Fe1 C7 47.5(3) . . . . ?
C1 C5 Fe1 C4 -119.2(2) . . . . ?
C4 C5 Fe1 C6 -156.04(14) . . . . ?
C1 C5 Fe1 C6 84.74(17) . . . . ?
C4 C5 Fe1 C9 -71.20(17) . . . . ?
C1 C5 Fe1 C9 169.58(14) . . . . ?
C4 C5 Fe1 C2 81.36(14) . . . . ?
C1 C5 Fe1 C2 -37.87(13) . . . . ?
C4 C5 Fe1 C3 37.62(13) . . . . ?
C1 C5 Fe1 C3 -81.61(15) . . . . ?
C4 C5 Fe1 C10 -112.93(15) . . . . ?
C1 C5 Fe1 C10 127.85(15) . . . . ?
C4 C5 Fe1 C1 119.2(2) . . . . ?
C3 C4 Fe1 C8 -71.87(16) . . . . ?
C5 C4 Fe1 C8 169.09(13) . . . . ?
C3 C4 Fe1 C7 -42.0(4) . . . . ?
C5 C4 Fe1 C7 -161.0(3) . . . . ?
C3 C4 Fe1 C5 119.03(19) . . . . ?
C3 C4 Fe1 C6 173.4(2) . . . . ?
C5 C4 Fe1 C6 54.4(3) . . . . ?
C3 C4 Fe1 C9 -112.56(14) . . . . ?
C5 C4 Fe1 C9 128.41(14) . . . . ?
C3 C4 Fe1 C2 37.54(12) . . . . ?
C5 C4 Fe1 C2 -81.49(14) . . . . ?
C5 C4 Fe1 C3 -119.03(19) . . . . ?
C3 C4 Fe1 C10 -154.37(14) . . . . ?
C5 C4 Fe1 C10 86.60(16) . . . . ?
C3 C4 Fe1 C1 81.27(14) . . . . ?
C5 C4 Fe1 C1 -37.76(13) . . . . ?
C10 C6 Fe1 C8 -81.06(15) . . . . ?
C7 C6 Fe1 C8 37.87(14) . . . . ?
C10 C6 Fe1 C7 -118.9(2) . . . . ?
C10 C6 Fe1 C5 84.20(16) . . . . ?
C7 C6 Fe1 C5 -156.88(14) . . . . ?
C10 C6 Fe1 C4 45.7(3) . . . . ?
C7 C6 Fe1 C4 164.6(2) . . . . ?
C10 C6 Fe1 C9 -37.43(14) . . . . ?
C7 C6 Fe1 C9 81.49(16) . . . . ?
C10 C6 Fe1 C2 170.22(14) . . . . ?
C7 C6 Fe1 C2 -70.86(18) . . . . ?
C10 C6 Fe1 C3 -150.3(3) . . . . ?
C7 C6 Fe1 C3 -31.4(4) . . . . ?
C7 C6 Fe1 C10 118.9(2) . . . . ?
C10 C6 Fe1 C1 128.07(14) . . . . ?
C7 C6 Fe1 C1 -113.01(15) . . . . ?
C10 C9 Fe1 C8 119.3(2) . . . . ?
C8 C9 Fe1 C7 -37.94(13) . . . . ?
C10 C9 Fe1 C7 81.34(16) . . . . ?
C8 C9 Fe1 C5 164.69(14) . . . . ?
C10 C9 Fe1 C5 -76.02(17) . . . . ?
C8 C9 Fe1 C4 124.45(14) . . . . ?
C10 C9 Fe1 C4 -116.27(15) . . . . ?
C8 C9 Fe1 C6 -81.79(15) . . . . ?
C10 C9 Fe1 C6 37.50(13) . . . . ?
C8 C9 Fe1 C2 48.5(3) . . . . ?
C10 C9 Fe1 C2 167.78(18) . . . . ?
C8 C9 Fe1 C3 81.94(16) . . . . ?
C10 C9 Fe1 C3 -158.77(14) . . . . ?
C8 C9 Fe1 C10 -119.3(2) . . . . ?
C8 C9 Fe1 C1 -165.3(3) . . . . ?
C10 C9 Fe1 C1 -46.1(4) . . . . ?
C3 C2 Fe1 C8 81.93(15) . . . . ?
C1 C2 Fe1 C8 -158.54(12) . . . . ?
C3 C2 Fe1 C7 124.68(14) . . . . ?
C1 C2 Fe1 C7 -115.79(13) . . . . ?
C3 C2 Fe1 C5 -81.43(14) . . . . ?
C1 C2 Fe1 C5 38.10(12) . . . . ?
C3 C2 Fe1 C4 -37.47(13) . . . . ?
C1 C2 Fe1 C4 82.06(13) . . . . ?
C3 C2 Fe1 C6 164.70(14) . . . . ?
C1 C2 Fe1 C6 -75.77(16) . . . . ?
C3 C2 Fe1 C9 48.8(2) . . . . ?
C1 C2 Fe1 C9 168.31(18) . . . . ?
C1 C2 Fe1 C3 119.53(18) . . . . ?
C3 C2 Fe1 C10 -167.2(4) . . . . ?
C1 C2 Fe1 C10 -47.6(4) . . . . ?
C3 C2 Fe1 C1 -119.53(18) . . . . ?
C4 C3 Fe1 C8 126.18(13) . . . . ?
C2 C3 Fe1 C8 -114.44(13) . . . . ?
C4 C3 Fe1 C7 165.85(14) . . . . ?
C2 C3 Fe1 C7 -74.77(16) . . . . ?
C4 C3 Fe1 C5 -37.86(12) . . . . ?
C2 C3 Fe1 C5 81.52(13) . . . . ?
C2 C3 Fe1 C4 119.38(18) . . . . ?
C4 C3 Fe1 C6 -169.6(3) . . . . ?
C2 C3 Fe1 C6 -50.2(4) . . . . ?
C4 C3 Fe1 C9 84.51(15) . . . . ?
C2 C3 Fe1 C9 -156.10(13) . . . . ?
C4 C3 Fe1 C2 -119.38(18) . . . . ?
C4 C3 Fe1 C10 54.2(2) . . . . ?
C2 C3 Fe1 C10 173.58(18) . . . . ?
C4 C3 Fe1 C1 -81.92(13) . . . . ?
C2 C3 Fe1 C1 37.47(12) . . . . ?
C9 C10 Fe1 C8 -37.52(14) . . . . ?
C6 C10 Fe1 C8 81.70(16) . . . . ?
C9 C10 Fe1 C7 -81.41(16) . . . . ?
C6 C10 Fe1 C7 37.82(14) . . . . ?
C9 C10 Fe1 C5 125.21(14) . . . . ?
C6 C10 Fe1 C5 -115.57(15) . . . . ?
C9 C10 Fe1 C4 81.34(16) . . . . ?
C6 C10 Fe1 C4 -159.44(14) . . . . ?
C9 C10 Fe1 C6 -119.2(2) . . . . ?
C6 C10 Fe1 C9 119.2(2) . . . . ?
C9 C10 Fe1 C2 -154.2(4) . . . . ?
C6 C10 Fe1 C2 -35.0(5) . . . . ?
C9 C10 Fe1 C3 44.0(3) . . . . ?
C6 C10 Fe1 C3 163.20(19) . . . . ?
C9 C10 Fe1 C1 167.23(13) . . . . ?
C6 C10 Fe1 C1 -73.54(17) . . . . ?
C2 C1 Fe1 C8 45.1(2) . . . . ?
C5 C1 Fe1 C8 163.77(19) . . . . ?
C21 C1 Fe1 C8 -76.2(3) . . . . ?
C2 C1 Fe1 C7 82.31(15) . . . . ?
C5 C1 Fe1 C7 -159.01(15) . . . . ?
C21 C1 Fe1 C7 -39.0(2) . . . . ?
C2 C1 Fe1 C5 -118.67(19) . . . . ?
C21 C1 Fe1 C5 120.0(3) . . . . ?
C2 C1 Fe1 C4 -81.01(13) . . . . ?
C5 C1 Fe1 C4 37.67(14) . . . . ?
C21 C1 Fe1 C4 157.7(2) . . . . ?
C2 C1 Fe1 C6 125.91(14) . . . . ?
C5 C1 Fe1 C6 -115.42(15) . . . . ?
C21 C1 Fe1 C6 4.6(2) . . . . ?
C2 C1 Fe1 C9 -155.9(4) . . . . ?
C5 C1 Fe1 C9 -37.2(5) . . . . ?
C21 C1 Fe1 C9 82.8(4) . . . . ?
C5 C1 Fe1 C2 118.67(19) . . . . ?
C21 C1 Fe1 C2 -121.3(2) . . . . ?
C2 C1 Fe1 C3 -37.43(13) . . . . ?
C5 C1 Fe1 C3 81.24(15) . . . . ?
C21 C1 Fe1 C3 -158.8(2) . . . . ?
C2 C1 Fe1 C10 167.13(13) . . . . ?
C5 C1 Fe1 C10 -74.19(17) . . . . ?
C21 C1 Fe1 C10 45.8(2) . . . . ?
C20 C19 Fe2 C18 118.7(2) . . . . ?
C18 C19 Fe2 C12 53.0(2) . . . . ?
C20 C19 Fe2 C12 171.70(16) . . . . ?
C18 C19 Fe2 C15 170.20(16) . . . . ?
C20 C19 Fe2 C15 -71.12(18) . . . . ?
C18 C19 Fe2 C17 -37.34(15) . . . . ?
C20 C19 Fe2 C17 81.35(16) . . . . ?
C18 C19 Fe2 C13 87.98(18) . . . . ?
C20 C19 Fe2 C13 -153.34(14) . . . . ?
C18 C19 Fe2 C20 -118.7(2) . . . . ?
C18 C19 Fe2 C14 131.00(17) . . . . ?
C20 C19 Fe2 C14 -110.32(15) . . . . ?
C18 C19 Fe2 C16 -80.94(17) . . . . ?
C20 C19 Fe2 C16 37.74(14) . . . . ?
C17 C18 Fe2 C19 -119.8(2) . . . . ?
C19 C18 Fe2 C12 -151.37(15) . . . . ?
C17 C18 Fe2 C12 88.81(16) . . . . ?
C19 C18 Fe2 C15 -43.9(6) . . . . ?
C17 C18 Fe2 C15 -163.7(5) . . . . ?
C19 C18 Fe2 C17 119.8(2) . . . . ?
C19 C18 Fe2 C13 -108.46(17) . . . . ?
C17 C18 Fe2 C13 131.72(16) . . . . ?
C19 C18 Fe2 C20 37.96(15) . . . . ?
C17 C18 Fe2 C20 -81.86(16) . . . . ?
C19 C18 Fe2 C14 -69.3(2) . . . . ?
C17 C18 Fe2 C14 170.87(15) . . . . ?
C19 C18 Fe2 C16 81.79(17) . . . . ?
C17 C18 Fe2 C16 -38.03(15) . . . . ?
C19 C18 Fe2 C11 173.82(17) . . . . ?
C17 C18 Fe2 C11 54.0(2) . . . . ?
C13 C12 Fe2 C19 53.0(2) . . . . ?
C11 C12 Fe2 C19 172.58(16) . . . . ?
C13 C12 Fe2 C18 87.82(16) . . . . ?
C11 C12 Fe2 C18 -152.55(13) . . . . ?
C13 C12 Fe2 C15 -81.32(14) . . . . ?
C11 C12 Fe2 C15 38.31(12) . . . . ?
C13 C12 Fe2 C17 130.95(14) . . . . ?
C11 C12 Fe2 C17 -109.43(14) . . . . ?
C11 C12 Fe2 C13 119.63(18) . . . . ?
C13 C12 Fe2 C14 -37.40(13) . . . . ?
C11 C12 Fe2 C14 82.23(13) . . . . ?
C13 C12 Fe2 C16 169.77(14) . . . . ?
C11 C12 Fe2 C16 -70.60(16) . . . . ?
C13 C12 Fe2 C11 -119.63(18) . . . . ?
C14 C15 Fe2 C19 -67.15(19) . . . . ?
C11 C15 Fe2 C19 172.84(14) . . . . ?
C14 C15 Fe2 C18 -30.3(6) . . . . ?
C11 C15 Fe2 C18 -150.3(5) . . . . ?
C14 C15 Fe2 C12 81.57(15) . . . . ?
C11 C15 Fe2 C12 -38.43(12) . . . . ?
C14 C15 Fe2 C17 170.73(19) . . . . ?
C11 C15 Fe2 C17 50.7(2) . . . . ?
C14 C15 Fe2 C13 37.78(13) . . . . ?
C11 C15 Fe2 C13 -82.22(14) . . . . ?
C14 C15 Fe2 C20 -108.07(16) . . . . ?
C11 C15 Fe2 C20 131.93(14) . . . . ?
C11 C15 Fe2 C14 -120.01(19) . . . . ?
C14 C15 Fe2 C16 -151.81(15) . . . . ?
C11 C15 Fe2 C16 88.18(15) . . . . ?
C14 C15 Fe2 C11 120.01(19) . . . . ?
C16 C17 Fe2 C19 -81.17(16) . . . . ?
C18 C17 Fe2 C19 37.11(15) . . . . ?
C16 C17 Fe2 C18 -118.3(2) . . . . ?
C16 C17 Fe2 C12 133.59(15) . . . . ?
C18 C17 Fe2 C12 -108.13(15) . . . . ?
C16 C17 Fe2 C15 55.9(2) . . . . ?
C18 C17 Fe2 C15 174.19(18) . . . . ?
C16 C17 Fe2 C13 173.43(14) . . . . ?
C18 C17 Fe2 C13 -68.29(19) . . . . ?
C16 C17 Fe2 C20 -37.45(15) . . . . ?
C18 C17 Fe2 C20 80.83(17) . . . . ?
C16 C17 Fe2 C14 -155.9(5) . . . . ?
C18 C17 Fe2 C14 -37.6(6) . . . . ?
C18 C17 Fe2 C16 118.3(2) . . . . ?
C16 C17 Fe2 C11 90.16(16) . . . . ?
C18 C17 Fe2 C11 -151.56(14) . . . . ?
C14 C13 Fe2 C19 89.07(15) . . . . ?
C12 C13 Fe2 C19 -151.46(14) . . . . ?
C14 C13 Fe2 C18 131.71(14) . . . . ?
C12 C13 Fe2 C18 -108.82(14) . . . . ?
C14 C13 Fe2 C12 -119.47(19) . . . . ?
C14 C13 Fe2 C15 -38.01(13) . . . . ?
C12 C13 Fe2 C15 81.46(14) . . . . ?
C14 C13 Fe2 C17 170.99(15) . . . . ?
C12 C13 Fe2 C17 -69.55(17) . . . . ?
C14 C13 Fe2 C20 55.6(2) . . . . ?
C12 C13 Fe2 C20 175.02(18) . . . . ?
C12 C13 Fe2 C14 119.47(19) . . . . ?
C14 C13 Fe2 C16 -165.4(5) . . . . ?
C12 C13 Fe2 C16 -45.9(6) . . . . ?
C14 C13 Fe2 C11 -81.89(14) . . . . ?
C12 C13 Fe2 C11 37.57(13) . . . . ?
C16 C20 Fe2 C19 118.9(2) . . . . ?
C19 C20 Fe2 C18 -37.74(15) . . . . ?
C16 C20 Fe2 C18 81.19(16) . . . . ?
C19 C20 Fe2 C15 131.10(14) . . . . ?
C16 C20 Fe2 C15 -109.97(15) . . . . ?
C19 C20 Fe2 C17 -81.56(16) . . . . ?
C16 C20 Fe2 C17 37.37(15) . . . . ?
C19 C20 Fe2 C13 50.3(2) . . . . ?
C16 C20 Fe2 C13 169.23(17) . . . . ?
C19 C20 Fe2 C14 87.12(16) . . . . ?
C16 C20 Fe2 C14 -153.95(15) . . . . ?
C19 C20 Fe2 C16 -118.9(2) . . . . ?
C19 C20 Fe2 C11 172.01(14) . . . . ?
C16 C20 Fe2 C11 -69.06(19) . . . . ?
C13 C14 Fe2 C19 -107.74(15) . . . . ?
C15 C14 Fe2 C19 133.55(14) . . . . ?
C13 C14 Fe2 C18 -68.22(17) . . . . ?
C15 C14 Fe2 C18 173.07(14) . . . . ?
C13 C14 Fe2 C12 37.49(13) . . . . ?
C15 C14 Fe2 C12 -81.22(14) . . . . ?
C13 C14 Fe2 C15 118.71(19) . . . . ?
C13 C14 Fe2 C17 -37.1(6) . . . . ?
C15 C14 Fe2 C17 -155.8(5) . . . . ?
C15 C14 Fe2 C13 -118.71(19) . . . . ?
C13 C14 Fe2 C20 -150.80(14) . . . . ?
C15 C14 Fe2 C20 90.49(16) . . . . ?
C13 C14 Fe2 C16 174.67(18) . . . . ?
C15 C14 Fe2 C16 56.0(2) . . . . ?
C13 C14 Fe2 C11 81.47(14) . . . . ?
C15 C14 Fe2 C11 -37.24(13) . . . . ?
C17 C16 Fe2 C19 81.73(16) . . . . ?
C20 C16 Fe2 C19 -37.77(15) . . . . ?
C17 C16 Fe2 C18 38.16(15) . . . . ?
C20 C16 Fe2 C18 -81.34(17) . . . . ?
C17 C16 Fe2 C12 -66.87(18) . . . . ?
C20 C16 Fe2 C12 173.63(15) . . . . ?
C17 C16 Fe2 C15 -151.56(15) . . . . ?
C20 C16 Fe2 C15 88.93(17) . . . . ?
C20 C16 Fe2 C17 -119.5(2) . . . . ?
C17 C16 Fe2 C13 -28.3(6) . . . . ?
C20 C16 Fe2 C13 -147.8(5) . . . . ?
C17 C16 Fe2 C20 119.5(2) . . . . ?
C17 C16 Fe2 C14 170.69(18) . . . . ?
C20 C16 Fe2 C14 51.2(3) . . . . ?
C17 C16 Fe2 C11 -107.77(15) . . . . ?
C20 C16 Fe2 C11 132.72(16) . . . . ?
C15 C11 Fe2 C18 170.08(19) . . . . ?
C12 C11 Fe2 C18 52.1(2) . . . . ?
C21 C11 Fe2 C18 -67.4(3) . . . . ?
C15 C11 Fe2 C12 118.01(18) . . . . ?
C21 C11 Fe2 C12 -119.5(2) . . . . ?
C12 C11 Fe2 C15 -118.01(18) . . . . ?
C21 C11 Fe2 C15 122.5(2) . . . . ?
C15 C11 Fe2 C17 -154.03(13) . . . . ?
C12 C11 Fe2 C17 87.96(14) . . . . ?
C21 C11 Fe2 C17 -31.5(2) . . . . ?
C15 C11 Fe2 C13 80.70(14) . . . . ?
C12 C11 Fe2 C13 -37.31(12) . . . . ?
C21 C11 Fe2 C13 -156.8(2) . . . . ?
C15 C11 Fe2 C20 -70.49(17) . . . . ?
C12 C11 Fe2 C20 171.50(14) . . . . ?
C21 C11 Fe2 C20 52.0(2) . . . . ?
C15 C11 Fe2 C14 37.22(13) . . . . ?
C12 C11 Fe2 C14 -80.78(14) . . . . ?
C21 C11 Fe2 C14 159.7(2) . . . . ?
C15 C11 Fe2 C16 -110.56(14) . . . . ?
C12 C11 Fe2 C16 131.43(13) . . . . ?
C21 C11 Fe2 C16 11.9(2) . . . . ?
C24 C25 S3 C21 53.38(17) . . . . ?
C1 C21 S3 C25 -177.68(14) . . . . ?
C11 C21 S3 C25 63.14(15) . . . . ?
C22 C21 S3 C25 -58.81(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        29.23
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.063
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_complex10
_database_code_depnum_ccdc_archive 'CCDC 1031234'
_audit_update_record             
;
2014-10-27 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H28 Fe2 O2 S'
_chemical_formula_sum            'C27 H28 Fe2 O2 S'
_chemical_formula_weight         528.25

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'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7358(10)
_cell_length_b                   14.2608(12)
_cell_length_c                   14.4554(11)
_cell_angle_alpha                103.754(6)
_cell_angle_beta                 115.357(6)
_cell_angle_gamma                92.709(6)
_cell_volume                     2271.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      29.00

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_process_details   'Walker, N. & Stuart, D. (1983)'

_exptl_special_details           
; 
A crystal was mounted at 173K on a Stoe Image Plate Diffraction
System (Stoe & Cie, 2000) using MoKα graphite monochromated
radiation.  Image plate distance 100mm, φ oscillation scans
0 - 200°, step Δφ = 1.2°, 5 minutes per frame.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            42615
_diffrn_reflns_av_R_equivalents  0.1299
_diffrn_reflns_av_sigmaI/netI    0.1794
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         29.28
_reflns_number_total             12288
_reflns_number_gt                5481
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement. R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0243P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12288
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   0.676
_refine_ls_restrained_S_all      0.676
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1549(3) 0.8858(2) -0.2154(2) 0.0248(7) Uani 1 1 d . . .
C2 C 0.1386(3) 0.8722(3) -0.1202(2) 0.0271(8) Uani 1 1 d . . .
H2A H 0.0546 0.8608 -0.1423 0.033 Uiso 1 1 calc R . .
H2B H 0.1675 0.8127 -0.1065 0.033 Uiso 1 1 calc R . .
C3 C 0.1952(3) 0.9521(3) -0.0154(2) 0.0266(8) Uani 1 1 d . . .
C4 C 0.2846(3) 1.0237(2) 0.0122(2) 0.0248(7) Uani 1 1 d . . .
C5 C 0.3299(3) 1.0404(2) -0.0639(3) 0.0277(8) Uani 1 1 d . . .
H5A H 0.4127 1.0694 -0.0240 0.033 Uiso 1 1 calc R . .
H5B H 0.2877 1.0864 -0.0996 0.033 Uiso 1 1 calc R . .
C6 C 0.1464(3) 0.9397(3) 0.0599(3) 0.0311(8) Uani 1 1 d . . .
H6A H 0.1768 0.8877 0.0896 0.047 Uiso 1 1 calc R . .
H6B H 0.0619 0.9241 0.0217 0.047 Uiso 1 1 calc R . .
H6C H 0.1691 0.9996 0.1164 0.047 Uiso 1 1 calc R . .
C7 C 0.3502(3) 1.0958(3) 0.1218(3) 0.0368(9) Uani 1 1 d . . .
H7A H 0.3070 1.0929 0.1618 0.055 Uiso 1 1 calc R . .
H7B H 0.3587 1.1608 0.1150 0.055 Uiso 1 1 calc R . .
H7C H 0.4268 1.0796 0.1583 0.055 Uiso 1 1 calc R . .
C8 C 0.0917(3) 0.9666(2) -0.2564(2) 0.0253(7) Uani 1 1 d . . .
C9 C 0.0452(3) 1.0365(2) -0.2038(3) 0.0279(8) Uani 1 1 d . . .
H9 H 0.0407 1.0365 -0.1413 0.033 Uiso 1 1 calc R . .
C10 C 0.0067(3) 1.1066(3) -0.2610(3) 0.0341(9) Uani 1 1 d . . .
H10 H -0.0267 1.1601 -0.2426 0.041 Uiso 1 1 calc R . .
C11 C 0.0284(3) 1.0801(3) -0.3512(3) 0.0348(9) Uani 1 1 d . . .
H11 H 0.0116 1.1132 -0.4028 0.042 Uiso 1 1 calc R . .
C12 C 0.0805(3) 0.9939(2) -0.3492(3) 0.0276(8) Uani 1 1 d . . .
H12 H 0.1033 0.9609 -0.3994 0.033 Uiso 1 1 calc R . .
C13 C -0.2041(4) 0.8734(4) -0.3540(3) 0.0672(16) Uani 1 1 d . . .
H13 H -0.1933 0.8479 -0.2976 0.081 Uiso 1 1 calc R . .
C14 C -0.2483(4) 0.9577(5) -0.3686(4) 0.0687(16) Uani 1 1 d . . .
H14 H -0.2721 0.9988 -0.3234 0.082 Uiso 1 1 calc R . .
C15 C -0.2516(4) 0.9711(3) -0.4602(3) 0.0515(12) Uani 1 1 d . . .
H15 H -0.2778 1.0231 -0.4874 0.062 Uiso 1 1 calc R . .
C16 C -0.2095(3) 0.8944(3) -0.5065(3) 0.0397(10) Uani 1 1 d . . .
H16 H -0.2033 0.8860 -0.5696 0.048 Uiso 1 1 calc R . .
C17 C -0.1777(3) 0.8316(3) -0.4392(4) 0.0526(13) Uani 1 1 d . . .
H17 H -0.1461 0.7747 -0.4491 0.063 Uiso 1 1 calc R . .
C18 C 0.1184(3) 0.7896(2) -0.3038(2) 0.0240(7) Uani 1 1 d . . .
C19 C 0.1449(3) 0.7687(3) -0.3929(3) 0.0334(9) Uani 1 1 d . . .
H19 H 0.1970 0.8085 -0.4027 0.040 Uiso 1 1 calc R . .
C20 C 0.0767(3) 0.6756(3) -0.4639(3) 0.0388(10) Uani 1 1 d . . .
H20 H 0.0757 0.6444 -0.5286 0.047 Uiso 1 1 calc R . .
C21 C 0.0114(3) 0.6397(3) -0.4182(3) 0.0382(9) Uani 1 1 d . . .
H21 H -0.0402 0.5804 -0.4476 0.046 Uiso 1 1 calc R . .
C22 C 0.0374(3) 0.7087(3) -0.3207(3) 0.0319(8) Uani 1 1 d . . .
H22 H 0.0062 0.7020 -0.2746 0.038 Uiso 1 1 calc R . .
C23 C 0.3627(4) 0.6628(3) -0.2383(3) 0.0448(10) Uani 1 1 d . . .
H23 H 0.4208 0.7148 -0.2218 0.054 Uiso 1 1 calc R . .
C24 C 0.3103(3) 0.6496(3) -0.1730(3) 0.0413(10) Uani 1 1 d . . .
H24 H 0.3277 0.6909 -0.1060 0.050 Uiso 1 1 calc R . .
C25 C 0.2276(4) 0.5636(3) -0.2267(3) 0.0502(12) Uani 1 1 d . . .
H25 H 0.1807 0.5374 -0.2012 0.060 Uiso 1 1 calc R . .
C26 C 0.2265(5) 0.5229(3) -0.3254(4) 0.0657(16) Uani 1 1 d . . .
H26 H 0.1782 0.4659 -0.3769 0.079 Uiso 1 1 calc R . .
C27 C 0.3125(5) 0.5841(4) -0.3330(4) 0.0616(14) Uani 1 1 d . . .
H27 H 0.3318 0.5742 -0.3894 0.074 Uiso 1 1 calc R . .
C28 C 0.3290(3) 0.6224(2) 0.2475(2) 0.0256(7) Uani 1 1 d . . .
C29 C 0.4216(3) 0.5874(3) 0.3374(2) 0.0296(8) Uani 1 1 d . . .
H29A H 0.3875 0.5233 0.3330 0.035 Uiso 1 1 calc R . .
H29B H 0.4881 0.5787 0.3220 0.035 Uiso 1 1 calc R . .
C30 C 0.4693(3) 0.6499(3) 0.4517(3) 0.0335(9) Uani 1 1 d . . .
C31 C 0.4216(3) 0.7217(3) 0.4881(3) 0.0337(9) Uani 1 1 d . . .
C32 C 0.3099(3) 0.7514(3) 0.4153(3) 0.0342(9) Uani 1 1 d . . .
H32A H 0.3315 0.8091 0.3986 0.041 Uiso 1 1 calc R . .
H32B H 0.2639 0.7693 0.4536 0.041 Uiso 1 1 calc R . .
C33 C 0.5842(3) 0.6238(3) 0.5231(3) 0.0429(10) Uani 1 1 d . . .
H33A H 0.6465 0.6494 0.5106 0.064 Uiso 1 1 calc R . .
H33B H 0.5774 0.5539 0.5075 0.064 Uiso 1 1 calc R . .
H33C H 0.6018 0.6516 0.5965 0.064 Uiso 1 1 calc R . .
C34 C 0.4751(4) 0.7884(3) 0.6010(3) 0.0517(12) Uani 1 1 d . . .
H34A H 0.5440 0.7659 0.6450 0.078 Uiso 1 1 calc R . .
H34B H 0.4187 0.7877 0.6286 0.078 Uiso 1 1 calc R . .
H34C H 0.4968 0.8539 0.6013 0.078 Uiso 1 1 calc R . .
C35 C 0.3783(3) 0.7123(2) 0.2305(3) 0.0258(7) Uani 1 1 d . . .
C36 C 0.4733(3) 0.7906(3) 0.3089(3) 0.0311(8) Uani 1 1 d . . .
H36 H 0.5198 0.7932 0.3799 0.037 Uiso 1 1 calc R . .
C37 C 0.4835(3) 0.8621(3) 0.2597(3) 0.0348(9) Uani 1 1 d . . .
H37 H 0.5380 0.9199 0.2927 0.042 Uiso 1 1 calc R . .
C38 C 0.3965(3) 0.8312(3) 0.1510(3) 0.0362(9) Uani 1 1 d . . .
H38 H 0.3843 0.8649 0.1005 0.043 Uiso 1 1 calc R . .
C39 C 0.3319(3) 0.7399(3) 0.1337(3) 0.0314(8) Uani 1 1 d . . .
H39 H 0.2691 0.7037 0.0694 0.038 Uiso 1 1 calc R . .
C40 C 0.6714(3) 0.6927(3) 0.2381(3) 0.0335(8) Uani 1 1 d . . .
H40 H 0.7241 0.6994 0.3088 0.040 Uiso 1 1 calc R . .
C41 C 0.6642(3) 0.7638(3) 0.1834(3) 0.0310(8) Uani 1 1 d . . .
H41 H 0.7111 0.8254 0.2116 0.037 Uiso 1 1 calc R . .
C42 C 0.5722(3) 0.7244(3) 0.0772(3) 0.0314(8) Uani 1 1 d . . .
H42 H 0.5484 0.7558 0.0237 0.038 Uiso 1 1 calc R . .
C43 C 0.5233(3) 0.6288(3) 0.0673(3) 0.0309(8) Uani 1 1 d . . .
H43 H 0.4620 0.5864 0.0063 0.037 Uiso 1 1 calc R . .
C44 C 0.5850(3) 0.6094(3) 0.1674(3) 0.0306(8) Uani 1 1 d . . .
H44 H 0.5710 0.5522 0.1835 0.037 Uiso 1 1 calc R . .
C45 C 0.2694(3) 0.5407(2) 0.1424(2) 0.0231(7) Uani 1 1 d . . .
C46 C 0.1560(3) 0.5308(3) 0.0556(2) 0.0284(8) Uani 1 1 d . . .
H46 H 0.0988 0.5685 0.0570 0.034 Uiso 1 1 calc R . .
C47 C 0.1440(3) 0.4555(3) -0.0326(3) 0.0342(9) Uani 1 1 d . . .
H47 H 0.0781 0.4346 -0.0991 0.041 Uiso 1 1 calc R . .
C48 C 0.2501(3) 0.4170(3) -0.0020(3) 0.0376(9) Uani 1 1 d . . .
H48 H 0.2666 0.3667 -0.0454 0.045 Uiso 1 1 calc R . .
C49 C 0.3274(3) 0.4681(3) 0.1061(3) 0.0327(8) Uani 1 1 d . . .
H49 H 0.4025 0.4564 0.1462 0.039 Uiso 1 1 calc R . .
C50 C 0.0474(3) 0.3658(3) 0.1349(3) 0.0413(10) Uani 1 1 d . . .
H50 H -0.0080 0.4037 0.1408 0.050 Uiso 1 1 calc R . .
C51 C 0.1599(3) 0.3668(3) 0.2180(3) 0.0384(9) Uani 1 1 d . . .
H51 H 0.1914 0.4058 0.2884 0.046 Uiso 1 1 calc R . .
C52 C 0.2159(3) 0.2976(3) 0.1750(3) 0.0396(10) Uani 1 1 d . . .
H52 H 0.2907 0.2837 0.2119 0.048 Uiso 1 1 calc R . .
C53 C 0.1370(4) 0.2537(3) 0.0657(3) 0.0434(10) Uani 1 1 d . . .
H53 H 0.1511 0.2050 0.0189 0.052 Uiso 1 1 calc R . .
C54 C 0.0347(4) 0.2953(3) 0.0396(3) 0.0437(10) Uani 1 1 d . . .
H54 H -0.0301 0.2801 -0.0274 0.052 Uiso 1 1 calc R . .
Fe1 Fe -0.08219(4) 0.96845(4) -0.35509(4) 0.02943(13) Uani 1 1 d . . .
Fe2 Fe 0.18506(5) 0.65930(4) -0.31755(4) 0.03263(14) Uani 1 1 d . . .
Fe3 Fe 0.17561(4) 0.40151(4) 0.09437(4) 0.02724(12) Uani 1 1 d . . .
Fe4 Fe 0.50694(4) 0.73190(4) 0.18345(4) 0.02566(12) Uani 1 1 d . . .
O1 O 0.3388(2) 0.95313(18) -0.24179(18) 0.0340(6) Uani 1 1 d . . .
O2 O 0.3806(2) 0.86682(17) -0.10398(18) 0.0328(6) Uani 1 1 d . . .
O3 O 0.1360(2) 0.7054(2) 0.22173(19) 0.0400(6) Uani 1 1 d . . .
O4 O 0.1745(2) 0.58147(19) 0.32073(19) 0.0392(6) Uani 1 1 d . . .
S1 S 0.31293(8) 0.93080(6) -0.16089(6) 0.02747(19) Uani 1 1 d . . .
S2 S 0.22021(8) 0.65993(7) 0.29397(7) 0.0309(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
C1 C8 1.527(4) . ?
C1 C18 1.527(4) . ?
C1 C2 1.530(4) . ?
C1 S1 1.834(3) . ?
C2 C3 1.510(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.344(5) . ?
C3 C6 1.504(5) . ?
C4 C5 1.502(5) . ?
C4 C7 1.508(4) . ?
C5 S1 1.767(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.415(5) . ?
C8 C12 1.435(4) . ?
C8 Fe1 2.063(3) . ?
C9 C10 1.419(5) . ?
C9 Fe1 2.039(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.415(5) . ?
C10 Fe1 2.051(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.424(5) . ?
C11 Fe1 2.049(4) . ?
C11 H11 0.9300 . ?
C12 Fe1 2.048(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(7) . ?
C13 C17 1.417(7) . ?
C13 Fe1 2.020(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(6) . ?
C14 Fe1 2.035(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(6) . ?
C15 Fe1 2.048(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.423(6) . ?
C16 Fe1 2.057(4) . ?
C16 H16 0.9300 . ?
C17 Fe1 2.037(4) . ?
C17 H17 0.9300 . ?
C18 C22 1.412(5) . ?
C18 C19 1.436(5) . ?
C18 Fe2 2.081(3) . ?
C19 C20 1.432(5) . ?
C19 Fe2 2.071(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.407(6) . ?
C20 Fe2 2.049(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.405(5) . ?
C21 Fe2 2.020(4) . ?
C21 H21 0.9300 . ?
C22 Fe2 2.026(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.410(6) . ?
C23 C27 1.412(6) . ?
C23 Fe2 2.044(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(6) . ?
C24 Fe2 2.058(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.400(7) . ?
C25 Fe2 2.047(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.426(7) . ?
C26 Fe2 2.030(4) . ?
C26 H26 0.9300 . ?
C27 Fe2 2.049(4) . ?
C27 H27 0.9300 . ?
C28 C35 1.518(5) . ?
C28 C45 1.526(4) . ?
C28 C29 1.542(4) . ?
C28 S2 1.832(3) . ?
C29 C30 1.511(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.331(5) . ?
C30 C33 1.512(5) . ?
C31 C34 1.511(5) . ?
C31 C32 1.516(5) . ?
C32 S2 1.771(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C39 1.428(4) . ?
C35 C36 1.446(5) . ?
C35 Fe4 2.056(3) . ?
C36 C37 1.404(5) . ?
C36 Fe4 2.037(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.423(5) . ?
C37 Fe4 2.028(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.415(5) . ?
C38 Fe4 2.036(3) . ?
C38 H38 0.9300 . ?
C39 Fe4 2.047(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.410(5) . ?
C40 C44 1.415(5) . ?
C40 Fe4 2.056(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.426(5) . ?
C41 Fe4 2.033(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.422(5) . ?
C42 Fe4 2.022(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.422(5) . ?
C43 Fe4 2.045(3) . ?
C43 H43 0.9300 . ?
C44 Fe4 2.065(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.423(4) . ?
C45 C49 1.428(5) . ?
C45 Fe3 2.064(3) . ?
C46 C47 1.404(5) . ?
C46 Fe3 2.048(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.413(5) . ?
C47 Fe3 2.048(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.420(5) . ?
C48 Fe3 2.037(4) . ?
C48 H48 0.9300 . ?
C49 Fe3 2.034(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.418(5) . ?
C50 C54 1.438(6) . ?
C50 Fe3 2.037(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.423(5) . ?
C51 Fe3 2.050(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.417(5) . ?
C52 Fe3 2.049(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.397(5) . ?
C53 Fe3 2.042(4) . ?
C53 H53 0.9300 . ?
C54 Fe3 2.025(4) . ?
C54 H54 0.9300 . ?
O1 S1 1.440(2) . ?
O2 S1 1.441(2) . ?
O3 S2 1.445(2) . ?
O4 S2 1.441(3) . ?

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
C8 C1 C18 112.1(2) . . ?
C8 C1 C2 111.4(3) . . ?
C18 C1 C2 111.7(3) . . ?
C8 C1 S1 106.1(2) . . ?
C18 C1 S1 110.2(2) . . ?
C2 C1 S1 104.9(2) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2A 107.4 . . ?
C1 C2 H2A 107.4 . . ?
C3 C2 H2B 107.4 . . ?
C1 C2 H2B 107.4 . . ?
H2A C2 H2B 107.0 . . ?
C4 C3 C6 122.5(3) . . ?
C4 C3 C2 124.6(3) . . ?
C6 C3 C2 112.7(3) . . ?
C3 C4 C5 123.1(3) . . ?
C3 C4 C7 124.2(3) . . ?
C5 C4 C7 112.6(3) . . ?
C4 C5 S1 112.3(2) . . ?
C4 C5 H5A 109.2 . . ?
S1 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
S1 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C12 106.4(3) . . ?
C9 C8 C1 126.6(3) . . ?
C12 C8 C1 126.6(3) . . ?
C9 C8 Fe1 68.93(18) . . ?
C12 C8 Fe1 68.99(18) . . ?
C1 C8 Fe1 132.3(2) . . ?
C8 C9 C10 109.6(3) . . ?
C8 C9 Fe1 70.74(18) . . ?
C10 C9 Fe1 70.15(19) . . ?
C8 C9 H9 125.2 . . ?
C10 C9 H9 125.2 . . ?
Fe1 C9 H9 125.5 . . ?
C11 C10 C9 107.4(3) . . ?
C11 C10 Fe1 69.7(2) . . ?
C9 C10 Fe1 69.2(2) . . ?
C11 C10 H10 126.3 . . ?
C9 C10 H10 126.3 . . ?
Fe1 C10 H10 126.3 . . ?
C10 C11 C12 108.1(3) . . ?
C10 C11 Fe1 69.9(2) . . ?
C12 C11 Fe1 69.6(2) . . ?
C10 C11 H11 126.0 . . ?
C12 C11 H11 126.0 . . ?
Fe1 C11 H11 126.1 . . ?
C11 C12 C8 108.4(3) . . ?
C11 C12 Fe1 69.7(2) . . ?
C8 C12 Fe1 70.16(19) . . ?
C11 C12 H12 125.8 . . ?
C8 C12 H12 125.8 . . ?
Fe1 C12 H12 125.9 . . ?
C14 C13 C17 108.7(4) . . ?
C14 C13 Fe1 70.7(3) . . ?
C17 C13 Fe1 70.2(3) . . ?
C14 C13 H13 125.6 . . ?
C17 C13 H13 125.6 . . ?
Fe1 C13 H13 125.0 . . ?
C15 C14 C13 108.8(4) . . ?
C15 C14 Fe1 71.0(3) . . ?
C13 C14 Fe1 69.6(3) . . ?
C15 C14 H14 125.6 . . ?
C13 C14 H14 125.6 . . ?
Fe1 C14 H14 125.4 . . ?
C14 C15 C16 109.2(4) . . ?
C14 C15 Fe1 69.9(3) . . ?
C16 C15 Fe1 70.5(2) . . ?
C14 C15 H15 125.4 . . ?
C16 C15 H15 125.4 . . ?
Fe1 C15 H15 125.7 . . ?
C15 C16 C17 107.4(4) . . ?
C15 C16 Fe1 69.8(2) . . ?
C17 C16 Fe1 68.9(2) . . ?
C15 C16 H16 126.3 . . ?
C17 C16 H16 126.3 . . ?
Fe1 C16 H16 126.6 . . ?
C13 C17 C16 105.9(4) . . ?
C13 C17 Fe1 68.9(2) . . ?
C16 C17 Fe1 70.4(2) . . ?
C13 C17 H17 127.0 . . ?
C16 C17 H17 127.0 . . ?
Fe1 C17 H17 125.2 . . ?
C22 C18 C19 107.0(3) . . ?
C22 C18 C1 125.1(3) . . ?
C19 C18 C1 127.3(3) . . ?
C22 C18 Fe2 67.8(2) . . ?
C19 C18 Fe2 69.40(19) . . ?
C1 C18 Fe2 134.3(2) . . ?
C20 C19 C18 107.6(3) . . ?
C20 C19 Fe2 68.8(2) . . ?
C18 C19 Fe2 70.13(19) . . ?
C20 C19 H19 126.2 . . ?
C18 C19 H19 126.2 . . ?
Fe2 C19 H19 126.4 . . ?
C21 C20 C19 107.8(3) . . ?
C21 C20 Fe2 68.7(2) . . ?
C19 C20 Fe2 70.49(19) . . ?
C21 C20 H20 126.1 . . ?
C19 C20 H20 126.1 . . ?
Fe2 C20 H20 126.3 . . ?
C22 C21 C20 108.4(3) . . ?
C22 C21 Fe2 69.9(2) . . ?
C20 C21 Fe2 70.9(2) . . ?
C22 C21 H21 125.8 . . ?
C20 C21 H21 125.8 . . ?
Fe2 C21 H21 125.0 . . ?
C21 C22 C18 109.2(3) . . ?
C21 C22 Fe2 69.4(2) . . ?
C18 C22 Fe2 72.0(2) . . ?
C21 C22 H22 125.4 . . ?
C18 C22 H22 125.4 . . ?
Fe2 C22 H22 124.7 . . ?
C24 C23 C27 108.7(4) . . ?
C24 C23 Fe2 70.4(2) . . ?
C27 C23 Fe2 70.0(2) . . ?
C24 C23 H23 125.6 . . ?
C27 C23 H23 125.6 . . ?
Fe2 C23 H23 125.5 . . ?
C25 C24 C23 107.7(4) . . ?
C25 C24 Fe2 69.8(2) . . ?
C23 C24 Fe2 69.4(2) . . ?
C25 C24 H24 126.2 . . ?
C23 C24 H24 126.2 . . ?
Fe2 C24 H24 126.3 . . ?
C24 C25 C26 109.0(4) . . ?
C24 C25 Fe2 70.6(2) . . ?
C26 C25 Fe2 69.2(2) . . ?
C24 C25 H25 125.5 . . ?
C26 C25 H25 125.5 . . ?
Fe2 C25 H25 126.3 . . ?
C25 C26 C27 107.9(4) . . ?
C25 C26 Fe2 70.6(2) . . ?
C27 C26 Fe2 70.2(3) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 H26 126.0 . . ?
Fe2 C26 H26 124.7 . . ?
C23 C27 C26 106.7(4) . . ?
C23 C27 Fe2 69.6(2) . . ?
C26 C27 Fe2 68.8(3) . . ?
C23 C27 H27 126.7 . . ?
C26 C27 H27 126.7 . . ?
Fe2 C27 H27 126.5 . . ?
C35 C28 C45 110.0(3) . . ?
C35 C28 C29 113.3(3) . . ?
C45 C28 C29 111.8(3) . . ?
C35 C28 S2 106.3(2) . . ?
C45 C28 S2 109.9(2) . . ?
C29 C28 S2 105.3(2) . . ?
C30 C29 C28 119.0(3) . . ?
C30 C29 H29A 107.6 . . ?
C28 C29 H29A 107.6 . . ?
C30 C29 H29B 107.6 . . ?
C28 C29 H29B 107.6 . . ?
H29A C29 H29B 107.0 . . ?
C31 C30 C29 126.2(3) . . ?
C31 C30 C33 122.3(3) . . ?
C29 C30 C33 111.4(3) . . ?
C30 C31 C34 125.5(3) . . ?
C30 C31 C32 122.2(3) . . ?
C34 C31 C32 112.1(3) . . ?
C31 C32 S2 114.7(3) . . ?
C31 C32 H32A 108.6 . . ?
S2 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
S2 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C39 C35 C36 106.2(3) . . ?
C39 C35 C28 125.8(3) . . ?
C36 C35 C28 127.9(3) . . ?
C39 C35 Fe4 69.3(2) . . ?
C36 C35 Fe4 68.6(2) . . ?
C28 C35 Fe4 130.4(2) . . ?
C37 C36 C35 108.5(3) . . ?
C37 C36 Fe4 69.4(2) . . ?
C35 C36 Fe4 70.01(19) . . ?
C37 C36 H36 125.7 . . ?
C35 C36 H36 125.7 . . ?
Fe4 C36 H36 126.4 . . ?
C36 C37 C38 108.6(3) . . ?
C36 C37 Fe4 70.1(2) . . ?
C38 C37 Fe4 69.8(2) . . ?
C36 C37 H37 125.7 . . ?
C38 C37 H37 125.7 . . ?
Fe4 C37 H37 126.0 . . ?
C39 C38 C37 107.6(3) . . ?
C39 C38 Fe4 70.2(2) . . ?
C37 C38 Fe4 69.21(19) . . ?
C39 C38 H38 126.2 . . ?
C37 C38 H38 126.2 . . ?
Fe4 C38 H38 126.0 . . ?
C38 C39 C35 109.2(3) . . ?
C38 C39 Fe4 69.3(2) . . ?
C35 C39 Fe4 69.96(19) . . ?
C38 C39 H39 125.4 . . ?
C35 C39 H39 125.4 . . ?
Fe4 C39 H39 126.9 . . ?
C41 C40 C44 108.7(3) . . ?
C41 C40 Fe4 69.0(2) . . ?
C44 C40 Fe4 70.3(2) . . ?
C41 C40 H40 125.7 . . ?
C44 C40 H40 125.7 . . ?
Fe4 C40 H40 126.7 . . ?
C40 C41 C42 107.8(3) . . ?
C40 C41 Fe4 70.7(2) . . ?
C42 C41 Fe4 69.0(2) . . ?
C40 C41 H41 126.1 . . ?
C42 C41 H41 126.1 . . ?
Fe4 C41 H41 125.8 . . ?
C43 C42 C41 107.9(3) . . ?
C43 C42 Fe4 70.4(2) . . ?
C41 C42 Fe4 69.8(2) . . ?
C43 C42 H42 126.0 . . ?
C41 C42 H42 126.0 . . ?
Fe4 C42 H42 125.3 . . ?
C42 C43 C44 107.8(3) . . ?
C42 C43 Fe4 68.7(2) . . ?
C44 C43 Fe4 70.51(19) . . ?
C42 C43 H43 126.1 . . ?
C44 C43 H43 126.1 . . ?
Fe4 C43 H43 126.3 . . ?
C40 C44 C43 107.9(3) . . ?
C40 C44 Fe4 69.6(2) . . ?
C43 C44 Fe4 69.00(19) . . ?
C40 C44 H44 126.1 . . ?
C43 C44 H44 126.1 . . ?
Fe4 C44 H44 126.9 . . ?
C46 C45 C49 106.7(3) . . ?
C46 C45 C28 128.0(3) . . ?
C49 C45 C28 124.5(3) . . ?
C46 C45 Fe3 69.15(19) . . ?
C49 C45 Fe3 68.5(2) . . ?
C28 C45 Fe3 134.9(2) . . ?
C47 C46 C45 109.4(3) . . ?
C47 C46 Fe3 69.9(2) . . ?
C45 C46 Fe3 70.36(19) . . ?
C47 C46 H46 125.3 . . ?
C45 C46 H46 125.3 . . ?
Fe3 C46 H46 126.0 . . ?
C46 C47 C48 107.5(3) . . ?
C46 C47 Fe3 70.0(2) . . ?
C48 C47 Fe3 69.4(2) . . ?
C46 C47 H47 126.3 . . ?
C48 C47 H47 126.3 . . ?
Fe3 C47 H47 126.0 . . ?
C47 C48 C49 108.5(3) . . ?
C47 C48 Fe3 70.2(2) . . ?
C49 C48 Fe3 69.5(2) . . ?
C47 C48 H48 125.7 . . ?
C49 C48 H48 125.7 . . ?
Fe3 C48 H48 126.2 . . ?
C48 C49 C45 107.9(3) . . ?
C48 C49 Fe3 69.7(2) . . ?
C45 C49 Fe3 70.7(2) . . ?
C48 C49 H49 126.1 . . ?
C45 C49 H49 126.1 . . ?
Fe3 C49 H49 125.1 . . ?
C51 C50 C54 107.5(3) . . ?
C51 C50 Fe3 70.2(2) . . ?
C54 C50 Fe3 68.8(2) . . ?
C51 C50 H50 126.2 . . ?
C54 C50 H50 126.2 . . ?
Fe3 C50 H50 126.4 . . ?
C50 C51 C52 108.0(3) . . ?
C50 C51 Fe3 69.2(2) . . ?
C52 C51 Fe3 69.7(2) . . ?
C50 C51 H51 126.0 . . ?
C52 C51 H51 126.0 . . ?
Fe3 C51 H51 126.7 . . ?
C53 C52 C51 107.6(3) . . ?
C53 C52 Fe3 69.5(2) . . ?
C51 C52 Fe3 69.7(2) . . ?
C53 C52 H52 126.2 . . ?
C51 C52 H52 126.2 . . ?
Fe3 C52 H52 126.2 . . ?
C54 C53 C52 109.0(4) . . ?
C54 C53 Fe3 69.2(2) . . ?
C52 C53 Fe3 70.0(2) . . ?
C54 C53 H53 125.5 . . ?
C52 C53 H53 125.5 . . ?
Fe3 C53 H53 126.9 . . ?
C53 C54 C50 107.8(3) . . ?
C53 C54 Fe3 70.6(2) . . ?
C50 C54 Fe3 69.7(2) . . ?
C53 C54 H54 126.1 . . ?
C50 C54 H54 126.1 . . ?
Fe3 C54 H54 125.2 . . ?
C13 Fe1 C14 39.6(2) . . ?
C13 Fe1 C17 40.89(19) . . ?
C14 Fe1 C17 67.8(2) . . ?
C13 Fe1 C9 111.09(16) . . ?
C14 Fe1 C9 113.56(17) . . ?
C17 Fe1 C9 137.09(16) . . ?
C13 Fe1 C12 147.2(2) . . ?
C14 Fe1 C12 172.8(2) . . ?
C17 Fe1 C12 116.39(17) . . ?
C9 Fe1 C12 67.90(14) . . ?
C13 Fe1 C15 66.43(19) . . ?
C14 Fe1 C15 39.11(18) . . ?
C17 Fe1 C15 67.55(16) . . ?
C9 Fe1 C15 141.85(16) . . ?
C12 Fe1 C15 135.60(17) . . ?
C13 Fe1 C11 171.8(2) . . ?
C14 Fe1 C11 132.6(2) . . ?
C17 Fe1 C11 145.00(19) . . ?
C9 Fe1 C11 67.96(14) . . ?
C12 Fe1 C11 40.68(13) . . ?
C15 Fe1 C11 108.94(17) . . ?
C13 Fe1 C10 133.7(2) . . ?
C14 Fe1 C10 108.01(19) . . ?
C17 Fe1 C10 174.59(19) . . ?
C9 Fe1 C10 40.60(13) . . ?
C12 Fe1 C10 68.20(14) . . ?
C15 Fe1 C10 111.56(16) . . ?
C11 Fe1 C10 40.38(14) . . ?
C13 Fe1 C16 67.55(17) . . ?
C14 Fe1 C16 66.73(17) . . ?
C17 Fe1 C16 40.67(16) . . ?
C9 Fe1 C16 177.68(15) . . ?
C12 Fe1 C16 112.12(15) . . ?
C15 Fe1 C16 39.73(16) . . ?
C11 Fe1 C16 113.67(15) . . ?
C10 Fe1 C16 141.69(15) . . ?
C13 Fe1 C8 116.31(17) . . ?
C14 Fe1 C8 144.50(18) . . ?
C17 Fe1 C8 112.74(15) . . ?
C9 Fe1 C8 40.34(13) . . ?
C12 Fe1 C8 40.85(13) . . ?
C15 Fe1 C8 176.39(17) . . ?
C11 Fe1 C8 68.64(14) . . ?
C10 Fe1 C8 68.52(13) . . ?
C16 Fe1 C8 138.22(15) . . ?
C21 Fe2 C22 40.66(14) . . ?
C21 Fe2 C26 105.78(18) . . ?
C22 Fe2 C26 129.8(2) . . ?
C21 Fe2 C23 169.76(16) . . ?
C22 Fe2 C23 149.54(15) . . ?
C26 Fe2 C23 67.98(19) . . ?
C21 Fe2 C25 113.78(17) . . ?
C22 Fe2 C25 108.93(17) . . ?
C26 Fe2 C25 40.17(19) . . ?
C23 Fe2 C25 67.17(18) . . ?
C21 Fe2 C27 129.69(18) . . ?
C22 Fe2 C27 168.80(19) . . ?
C26 Fe2 C27 40.9(2) . . ?
C23 Fe2 C27 40.37(17) . . ?
C25 Fe2 C27 67.8(2) . . ?
C21 Fe2 C20 40.46(15) . . ?
C22 Fe2 C20 68.11(15) . . ?
C26 Fe2 C20 113.14(16) . . ?
C23 Fe2 C20 133.20(17) . . ?
C25 Fe2 C20 144.84(17) . . ?
C27 Fe2 C20 107.93(17) . . ?
C21 Fe2 C24 146.34(17) . . ?
C22 Fe2 C24 117.01(15) . . ?
C26 Fe2 C24 67.61(16) . . ?
C23 Fe2 C24 40.22(16) . . ?
C25 Fe2 C24 39.68(15) . . ?
C27 Fe2 C24 67.91(17) . . ?
C20 Fe2 C24 173.19(18) . . ?
C21 Fe2 C19 68.20(15) . . ?
C22 Fe2 C19 67.93(15) . . ?
C26 Fe2 C19 146.56(19) . . ?
C23 Fe2 C19 112.15(17) . . ?
C25 Fe2 C19 173.10(16) . . ?
C27 Fe2 C19 116.46(19) . . ?
C20 Fe2 C19 40.68(14) . . ?
C24 Fe2 C19 135.46(16) . . ?
C21 Fe2 C18 68.09(14) . . ?
C22 Fe2 C18 40.19(13) . . ?
C26 Fe2 C18 169.6(2) . . ?
C23 Fe2 C18 119.31(15) . . ?
C25 Fe2 C18 133.29(16) . . ?
C27 Fe2 C18 149.4(2) . . ?
C20 Fe2 C18 68.17(13) . . ?
C24 Fe2 C18 112.42(14) . . ?
C19 Fe2 C18 40.47(13) . . ?
C54 Fe3 C49 157.28(16) . . ?
C54 Fe3 C48 119.93(16) . . ?
C49 Fe3 C48 40.84(13) . . ?
C54 Fe3 C50 41.46(16) . . ?
C49 Fe3 C50 160.21(15) . . ?
C48 Fe3 C50 158.06(15) . . ?
C54 Fe3 C53 40.17(16) . . ?
C49 Fe3 C53 122.81(16) . . ?
C48 Fe3 C53 104.72(17) . . ?
C50 Fe3 C53 68.32(17) . . ?
C54 Fe3 C47 104.21(15) . . ?
C49 Fe3 C47 68.59(15) . . ?
C48 Fe3 C47 40.48(14) . . ?
C50 Fe3 C47 123.00(15) . . ?
C53 Fe3 C47 118.38(15) . . ?
C54 Fe3 C46 121.00(15) . . ?
C49 Fe3 C46 68.13(14) . . ?
C48 Fe3 C46 67.56(15) . . ?
C50 Fe3 C46 109.31(15) . . ?
C53 Fe3 C46 154.58(14) . . ?
C47 Fe3 C46 40.08(13) . . ?
C54 Fe3 C52 68.44(16) . . ?
C49 Fe3 C52 108.34(16) . . ?
C48 Fe3 C52 120.58(16) . . ?
C50 Fe3 C52 68.46(15) . . ?
C53 Fe3 C52 40.52(14) . . ?
C47 Fe3 C52 154.57(15) . . ?
C46 Fe3 C52 164.22(14) . . ?
C54 Fe3 C51 68.86(16) . . ?
C49 Fe3 C51 124.31(15) . . ?
C48 Fe3 C51 158.00(15) . . ?
C50 Fe3 C51 40.61(14) . . ?
C53 Fe3 C51 68.14(16) . . ?
C47 Fe3 C51 161.39(15) . . ?
C46 Fe3 C51 127.62(15) . . ?
C52 Fe3 C51 40.63(15) . . ?
C54 Fe3 C45 158.39(15) . . ?
C49 Fe3 C45 40.77(13) . . ?
C48 Fe3 C45 68.30(14) . . ?
C50 Fe3 C45 124.48(15) . . ?
C53 Fe3 C45 161.33(15) . . ?
C47 Fe3 C45 68.28(13) . . ?
C46 Fe3 C45 40.49(12) . . ?
C52 Fe3 C45 126.89(14) . . ?
C51 Fe3 C45 111.52(14) . . ?
C42 Fe4 C37 120.76(15) . . ?
C42 Fe4 C41 41.17(13) . . ?
C37 Fe4 C41 103.87(15) . . ?
C42 Fe4 C38 102.84(15) . . ?
C37 Fe4 C38 41.00(14) . . ?
C41 Fe4 C38 116.14(15) . . ?
C42 Fe4 C36 158.89(14) . . ?
C37 Fe4 C36 40.42(14) . . ?
C41 Fe4 C36 123.74(14) . . ?
C38 Fe4 C36 68.64(15) . . ?
C42 Fe4 C43 40.92(14) . . ?
C37 Fe4 C43 158.96(15) . . ?
C41 Fe4 C43 68.76(15) . . ?
C38 Fe4 C43 123.04(14) . . ?
C36 Fe4 C43 159.63(15) . . ?
C42 Fe4 C39 118.31(14) . . ?
C37 Fe4 C39 68.36(15) . . ?
C41 Fe4 C39 152.19(14) . . ?
C38 Fe4 C39 40.55(14) . . ?
C36 Fe4 C39 68.47(14) . . ?
C43 Fe4 C39 108.48(14) . . ?
C42 Fe4 C40 68.37(14) . . ?
C37 Fe4 C40 119.84(15) . . ?
C41 Fe4 C40 40.36(14) . . ?
C38 Fe4 C40 152.67(15) . . ?
C36 Fe4 C40 109.90(14) . . ?
C43 Fe4 C40 68.02(14) . . ?
C39 Fe4 C40 166.34(15) . . ?
C42 Fe4 C35 155.41(14) . . ?
C37 Fe4 C35 69.01(14) . . ?
C41 Fe4 C35 163.37(13) . . ?
C38 Fe4 C35 68.99(14) . . ?
C36 Fe4 C35 41.38(13) . . ?
C43 Fe4 C35 123.11(14) . . ?
C39 Fe4 C35 40.73(13) . . ?
C40 Fe4 C35 129.12(14) . . ?
C42 Fe4 C44 68.42(14) . . ?
C37 Fe4 C44 156.74(14) . . ?
C41 Fe4 C44 68.12(15) . . ?
C38 Fe4 C44 162.26(15) . . ?
C36 Fe4 C44 124.78(14) . . ?
C43 Fe4 C44 40.50(13) . . ?
C39 Fe4 C44 128.77(15) . . ?
C40 Fe4 C44 40.16(14) . . ?
C35 Fe4 C44 112.23(14) . . ?
O1 S1 O2 117.81(15) . . ?
O1 S1 C5 109.72(16) . . ?
O2 S1 C5 106.82(15) . . ?
O1 S1 C1 110.40(14) . . ?
O2 S1 C1 110.00(15) . . ?
C5 S1 C1 100.65(16) . . ?
O4 S2 O3 117.57(16) . . ?
O4 S2 C32 107.22(17) . . ?
O3 S2 C32 108.45(17) . . ?
O4 S2 C28 110.73(16) . . ?
O3 S2 C28 110.32(15) . . ?
C32 S2 C28 101.20(16) . . ?

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
C8 C1 C2 C3 -67.9(4) . . . . ?
C18 C1 C2 C3 165.9(3) . . . . ?
S1 C1 C2 C3 46.5(4) . . . . ?
C1 C2 C3 C4 -18.7(5) . . . . ?
C1 C2 C3 C6 165.2(3) . . . . ?
C6 C3 C4 C5 -176.5(3) . . . . ?
C2 C3 C4 C5 7.8(5) . . . . ?
C6 C3 C4 C7 3.4(5) . . . . ?
C2 C3 C4 C7 -172.3(3) . . . . ?
C3 C4 C5 S1 -30.3(4) . . . . ?
C7 C4 C5 S1 149.8(2) . . . . ?
C18 C1 C8 C9 139.3(3) . . . . ?
C2 C1 C8 C9 13.3(5) . . . . ?
S1 C1 C8 C9 -100.3(3) . . . . ?
C18 C1 C8 C12 -48.9(4) . . . . ?
C2 C1 C8 C12 -174.8(3) . . . . ?
S1 C1 C8 C12 71.5(4) . . . . ?
C18 C1 C8 Fe1 45.2(4) . . . . ?
C2 C1 C8 Fe1 -80.7(3) . . . . ?
S1 C1 C8 Fe1 165.6(2) . . . . ?
C12 C8 C9 C10 -0.5(4) . . . . ?
C1 C8 C9 C10 172.7(3) . . . . ?
Fe1 C8 C9 C10 -59.6(2) . . . . ?
C12 C8 C9 Fe1 59.0(2) . . . . ?
C1 C8 C9 Fe1 -127.8(3) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
Fe1 C9 C10 C11 -59.5(2) . . . . ?
C8 C9 C10 Fe1 59.9(2) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
Fe1 C10 C11 C12 -59.3(2) . . . . ?
C9 C10 C11 Fe1 59.2(2) . . . . ?
C10 C11 C12 C8 -0.2(4) . . . . ?
Fe1 C11 C12 C8 -59.7(2) . . . . ?
C10 C11 C12 Fe1 59.5(3) . . . . ?
C9 C8 C12 C11 0.4(4) . . . . ?
C1 C8 C12 C11 -172.8(3) . . . . ?
Fe1 C8 C12 C11 59.4(2) . . . . ?
C9 C8 C12 Fe1 -59.0(2) . . . . ?
C1 C8 C12 Fe1 127.8(3) . . . . ?
C17 C13 C14 C15 0.3(5) . . . . ?
Fe1 C13 C14 C15 60.4(3) . . . . ?
C17 C13 C14 Fe1 -60.1(3) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
Fe1 C14 C15 C16 59.8(3) . . . . ?
C13 C14 C15 Fe1 -59.6(3) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
Fe1 C15 C16 C17 58.8(3) . . . . ?
C14 C15 C16 Fe1 -59.4(3) . . . . ?
C14 C13 C17 C16 -0.6(5) . . . . ?
Fe1 C13 C17 C16 -61.1(3) . . . . ?
C14 C13 C17 Fe1 60.5(3) . . . . ?
C15 C16 C17 C13 0.7(4) . . . . ?
Fe1 C16 C17 C13 60.1(3) . . . . ?
C15 C16 C17 Fe1 -59.4(3) . . . . ?
C8 C1 C18 C22 -101.2(4) . . . . ?
C2 C1 C18 C22 24.6(4) . . . . ?
S1 C1 C18 C22 140.8(3) . . . . ?
C8 C1 C18 C19 69.2(4) . . . . ?
C2 C1 C18 C19 -165.0(3) . . . . ?
S1 C1 C18 C19 -48.8(4) . . . . ?
C8 C1 C18 Fe2 166.5(3) . . . . ?
C2 C1 C18 Fe2 -67.7(4) . . . . ?
S1 C1 C18 Fe2 48.5(4) . . . . ?
C22 C18 C19 C20 1.3(4) . . . . ?
C1 C18 C19 C20 -170.5(3) . . . . ?
Fe2 C18 C19 C20 58.8(2) . . . . ?
C22 C18 C19 Fe2 -57.5(2) . . . . ?
C1 C18 C19 Fe2 130.7(3) . . . . ?
C18 C19 C20 C21 -0.9(4) . . . . ?
Fe2 C19 C20 C21 58.7(3) . . . . ?
C18 C19 C20 Fe2 -59.7(2) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
Fe2 C20 C21 C22 60.1(3) . . . . ?
C19 C20 C21 Fe2 -59.9(2) . . . . ?
C20 C21 C22 C18 0.6(4) . . . . ?
Fe2 C21 C22 C18 61.3(2) . . . . ?
C20 C21 C22 Fe2 -60.7(3) . . . . ?
C19 C18 C22 C21 -1.2(4) . . . . ?
C1 C18 C22 C21 170.8(3) . . . . ?
Fe2 C18 C22 C21 -59.7(3) . . . . ?
C19 C18 C22 Fe2 58.5(2) . . . . ?
C1 C18 C22 Fe2 -129.5(3) . . . . ?
C27 C23 C24 C25 -0.3(4) . . . . ?
Fe2 C23 C24 C25 59.5(3) . . . . ?
C27 C23 C24 Fe2 -59.8(3) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
Fe2 C24 C25 C26 58.7(3) . . . . ?
C23 C24 C25 Fe2 -59.2(3) . . . . ?
C24 C25 C26 C27 1.1(5) . . . . ?
Fe2 C25 C26 C27 60.6(3) . . . . ?
C24 C25 C26 Fe2 -59.5(3) . . . . ?
C24 C23 C27 C26 0.9(4) . . . . ?
Fe2 C23 C27 C26 -59.1(3) . . . . ?
C24 C23 C27 Fe2 60.0(3) . . . . ?
C25 C26 C27 C23 -1.2(5) . . . . ?
Fe2 C26 C27 C23 59.6(3) . . . . ?
C25 C26 C27 Fe2 -60.8(3) . . . . ?
C35 C28 C29 C30 68.9(4) . . . . ?
C45 C28 C29 C30 -166.2(3) . . . . ?
S2 C28 C29 C30 -46.8(4) . . . . ?
C28 C29 C30 C31 16.8(6) . . . . ?
C28 C29 C30 C33 -161.1(3) . . . . ?
C29 C30 C31 C34 -175.2(4) . . . . ?
C33 C30 C31 C34 2.4(6) . . . . ?
C29 C30 C31 C32 -1.1(6) . . . . ?
C33 C30 C31 C32 176.6(3) . . . . ?
C30 C31 C32 S2 22.1(5) . . . . ?
C34 C31 C32 S2 -163.1(3) . . . . ?
C45 C28 C35 C39 29.3(4) . . . . ?
C29 C28 C35 C39 155.2(3) . . . . ?
S2 C28 C35 C39 -89.6(3) . . . . ?
C45 C28 C35 C36 -156.3(3) . . . . ?
C29 C28 C35 C36 -30.4(5) . . . . ?
S2 C28 C35 C36 84.8(4) . . . . ?
C45 C28 C35 Fe4 -63.1(4) . . . . ?
C29 C28 C35 Fe4 62.9(4) . . . . ?
S2 C28 C35 Fe4 178.01(19) . . . . ?
C39 C35 C36 C37 -0.5(4) . . . . ?
C28 C35 C36 C37 -175.7(3) . . . . ?
Fe4 C35 C36 C37 59.0(2) . . . . ?
C39 C35 C36 Fe4 -59.4(2) . . . . ?
C28 C35 C36 Fe4 125.3(3) . . . . ?
C35 C36 C37 C38 0.1(4) . . . . ?
Fe4 C36 C37 C38 59.4(3) . . . . ?
C35 C36 C37 Fe4 -59.3(2) . . . . ?
C36 C37 C38 C39 0.3(4) . . . . ?
Fe4 C37 C38 C39 59.9(2) . . . . ?
C36 C37 C38 Fe4 -59.6(3) . . . . ?
C37 C38 C39 C35 -0.6(4) . . . . ?
Fe4 C38 C39 C35 58.7(2) . . . . ?
C37 C38 C39 Fe4 -59.3(2) . . . . ?
C36 C35 C39 C38 0.7(4) . . . . ?
C28 C35 C39 C38 176.1(3) . . . . ?
Fe4 C35 C39 C38 -58.3(3) . . . . ?
C36 C35 C39 Fe4 59.0(2) . . . . ?
C28 C35 C39 Fe4 -125.6(3) . . . . ?
C44 C40 C41 C42 0.0(4) . . . . ?
Fe4 C40 C41 C42 -59.3(2) . . . . ?
C44 C40 C41 Fe4 59.2(3) . . . . ?
C40 C41 C42 C43 0.0(4) . . . . ?
Fe4 C41 C42 C43 -60.4(2) . . . . ?
C40 C41 C42 Fe4 60.3(3) . . . . ?
C41 C42 C43 C44 0.1(4) . . . . ?
Fe4 C42 C43 C44 -59.9(2) . . . . ?
C41 C42 C43 Fe4 60.0(2) . . . . ?
C41 C40 C44 C43 0.1(4) . . . . ?
Fe4 C40 C44 C43 58.5(2) . . . . ?
C41 C40 C44 Fe4 -58.4(3) . . . . ?
C42 C43 C44 C40 -0.1(4) . . . . ?
Fe4 C43 C44 C40 -58.9(2) . . . . ?
C42 C43 C44 Fe4 58.8(2) . . . . ?
C35 C28 C45 C46 -78.1(4) . . . . ?
C29 C28 C45 C46 155.1(3) . . . . ?
S2 C28 C45 C46 38.5(4) . . . . ?
C35 C28 C45 C49 90.4(4) . . . . ?
C29 C28 C45 C49 -36.4(5) . . . . ?
S2 C28 C45 C49 -152.9(3) . . . . ?
C35 C28 C45 Fe3 -176.3(2) . . . . ?
C29 C28 C45 Fe3 56.9(4) . . . . ?
S2 C28 C45 Fe3 -59.6(4) . . . . ?
C49 C45 C46 C47 -0.8(4) . . . . ?
C28 C45 C46 C47 169.4(3) . . . . ?
Fe3 C45 C46 C47 -59.2(3) . . . . ?
C49 C45 C46 Fe3 58.4(2) . . . . ?
C28 C45 C46 Fe3 -131.4(3) . . . . ?
C45 C46 C47 C48 0.0(4) . . . . ?
Fe3 C46 C47 C48 -59.5(3) . . . . ?
C45 C46 C47 Fe3 59.4(2) . . . . ?
C46 C47 C48 C49 0.8(4) . . . . ?
Fe3 C47 C48 C49 -59.1(3) . . . . ?
C46 C47 C48 Fe3 59.8(3) . . . . ?
C47 C48 C49 C45 -1.3(4) . . . . ?
Fe3 C48 C49 C45 -60.7(3) . . . . ?
C47 C48 C49 Fe3 59.5(3) . . . . ?
C46 C45 C49 C48 1.2(4) . . . . ?
C28 C45 C49 C48 -169.4(3) . . . . ?
Fe3 C45 C49 C48 60.1(3) . . . . ?
C46 C45 C49 Fe3 -58.9(2) . . . . ?
C28 C45 C49 Fe3 130.6(3) . . . . ?
C54 C50 C51 C52 -0.2(4) . . . . ?
Fe3 C50 C51 C52 -59.1(3) . . . . ?
C54 C50 C51 Fe3 58.9(3) . . . . ?
C50 C51 C52 C53 -0.6(4) . . . . ?
Fe3 C51 C52 C53 -59.4(3) . . . . ?
C50 C51 C52 Fe3 58.8(3) . . . . ?
C51 C52 C53 C54 1.1(5) . . . . ?
Fe3 C52 C53 C54 -58.4(3) . . . . ?
C51 C52 C53 Fe3 59.5(3) . . . . ?
C52 C53 C54 C50 -1.3(5) . . . . ?
Fe3 C53 C54 C50 -60.1(3) . . . . ?
C52 C53 C54 Fe3 58.8(3) . . . . ?
C51 C50 C54 C53 0.9(4) . . . . ?
Fe3 C50 C54 C53 60.6(3) . . . . ?
C51 C50 C54 Fe3 -59.7(3) . . . . ?
C17 C13 Fe1 C14 119.2(4) . . . . ?
C14 C13 Fe1 C17 -119.2(4) . . . . ?
C14 C13 Fe1 C9 101.9(3) . . . . ?
C17 C13 Fe1 C9 -138.9(2) . . . . ?
C14 C13 Fe1 C12 -176.5(3) . . . . ?
C17 C13 Fe1 C12 -57.3(4) . . . . ?
C14 C13 Fe1 C15 -36.8(3) . . . . ?
C17 C13 Fe1 C15 82.4(3) . . . . ?
C14 C13 Fe1 C10 61.1(3) . . . . ?
C17 C13 Fe1 C10 -179.7(2) . . . . ?
C14 C13 Fe1 C16 -80.1(3) . . . . ?
C17 C13 Fe1 C16 39.1(2) . . . . ?
C14 C13 Fe1 C8 145.8(3) . . . . ?
C17 C13 Fe1 C8 -95.0(2) . . . . ?
C15 C14 Fe1 C13 -119.4(4) . . . . ?
C15 C14 Fe1 C17 -81.3(3) . . . . ?
C13 C14 Fe1 C17 38.1(3) . . . . ?
C15 C14 Fe1 C9 145.5(3) . . . . ?
C13 C14 Fe1 C9 -95.1(3) . . . . ?
C13 C14 Fe1 C15 119.4(4) . . . . ?
C15 C14 Fe1 C11 64.4(4) . . . . ?
C13 C14 Fe1 C11 -176.2(3) . . . . ?
C15 C14 Fe1 C10 102.3(3) . . . . ?
C13 C14 Fe1 C10 -138.3(3) . . . . ?
C15 C14 Fe1 C16 -37.0(3) . . . . ?
C13 C14 Fe1 C16 82.4(3) . . . . ?
C15 C14 Fe1 C8 -179.7(3) . . . . ?
C13 C14 Fe1 C8 -60.3(4) . . . . ?
C16 C17 Fe1 C13 116.7(4) . . . . ?
C13 C17 Fe1 C14 -37.0(3) . . . . ?
C16 C17 Fe1 C14 79.7(3) . . . . ?
C13 C17 Fe1 C9 64.2(3) . . . . ?
C16 C17 Fe1 C9 -179.1(2) . . . . ?
C13 C17 Fe1 C12 149.4(3) . . . . ?
C16 C17 Fe1 C12 -93.9(3) . . . . ?
C13 C17 Fe1 C15 -79.4(3) . . . . ?
C16 C17 Fe1 C15 37.3(2) . . . . ?
C13 C17 Fe1 C11 -170.7(3) . . . . ?
C16 C17 Fe1 C11 -54.0(4) . . . . ?
C13 C17 Fe1 C16 -116.7(4) . . . . ?
C13 C17 Fe1 C8 104.5(3) . . . . ?
C16 C17 Fe1 C8 -138.8(2) . . . . ?
C8 C9 Fe1 C13 106.2(3) . . . . ?
C10 C9 Fe1 C13 -133.5(3) . . . . ?
C8 C9 Fe1 C14 149.2(3) . . . . ?
C10 C9 Fe1 C14 -90.5(3) . . . . ?
C8 C9 Fe1 C17 67.1(3) . . . . ?
C10 C9 Fe1 C17 -172.6(3) . . . . ?
C8 C9 Fe1 C12 -38.5(2) . . . . ?
C10 C9 Fe1 C12 81.8(2) . . . . ?
C8 C9 Fe1 C15 -175.5(3) . . . . ?
C10 C9 Fe1 C15 -55.2(4) . . . . ?
C8 C9 Fe1 C11 -82.5(2) . . . . ?
C10 C9 Fe1 C11 37.8(2) . . . . ?
C8 C9 Fe1 C10 -120.3(3) . . . . ?
C10 C9 Fe1 C8 120.3(3) . . . . ?
C11 C12 Fe1 C13 -176.4(3) . . . . ?
C8 C12 Fe1 C13 -57.0(4) . . . . ?
C11 C12 Fe1 C17 145.6(2) . . . . ?
C8 C12 Fe1 C17 -94.9(2) . . . . ?
C11 C12 Fe1 C9 -81.4(2) . . . . ?
C8 C12 Fe1 C9 37.99(19) . . . . ?
C11 C12 Fe1 C15 61.5(3) . . . . ?
C8 C12 Fe1 C15 -179.0(2) . . . . ?
C8 C12 Fe1 C11 119.4(3) . . . . ?
C11 C12 Fe1 C10 -37.5(2) . . . . ?
C8 C12 Fe1 C10 81.9(2) . . . . ?
C11 C12 Fe1 C16 101.1(2) . . . . ?
C8 C12 Fe1 C16 -139.5(2) . . . . ?
C11 C12 Fe1 C8 -119.4(3) . . . . ?
C14 C15 Fe1 C13 37.3(3) . . . . ?
C16 C15 Fe1 C13 -82.7(3) . . . . ?
C16 C15 Fe1 C14 -120.0(4) . . . . ?
C14 C15 Fe1 C17 81.9(3) . . . . ?
C16 C15 Fe1 C17 -38.1(3) . . . . ?
C14 C15 Fe1 C9 -57.3(4) . . . . ?
C16 C15 Fe1 C9 -177.3(2) . . . . ?
C14 C15 Fe1 C12 -172.7(3) . . . . ?
C16 C15 Fe1 C12 67.3(3) . . . . ?
C14 C15 Fe1 C11 -135.4(3) . . . . ?
C16 C15 Fe1 C11 104.6(3) . . . . ?
C14 C15 Fe1 C10 -92.3(3) . . . . ?
C16 C15 Fe1 C10 147.6(2) . . . . ?
C14 C15 Fe1 C16 120.0(4) . . . . ?
C10 C11 Fe1 C14 64.4(3) . . . . ?
C12 C11 Fe1 C14 -176.4(2) . . . . ?
C10 C11 Fe1 C17 179.0(2) . . . . ?
C12 C11 Fe1 C17 -61.8(3) . . . . ?
C10 C11 Fe1 C9 -37.98(19) . . . . ?
C12 C11 Fe1 C9 81.3(2) . . . . ?
C10 C11 Fe1 C12 -119.3(3) . . . . ?
C10 C11 Fe1 C15 101.3(2) . . . . ?
C12 C11 Fe1 C15 -139.4(2) . . . . ?
C12 C11 Fe1 C10 119.3(3) . . . . ?
C10 C11 Fe1 C16 143.8(2) . . . . ?
C12 C11 Fe1 C16 -96.9(2) . . . . ?
C10 C11 Fe1 C8 -81.5(2) . . . . ?
C12 C11 Fe1 C8 37.72(19) . . . . ?
C11 C10 Fe1 C13 -171.7(3) . . . . ?
C9 C10 Fe1 C13 69.5(3) . . . . ?
C11 C10 Fe1 C14 -135.7(2) . . . . ?
C9 C10 Fe1 C14 105.5(3) . . . . ?
C11 C10 Fe1 C9 118.8(3) . . . . ?
C11 C10 Fe1 C12 37.8(2) . . . . ?
C9 C10 Fe1 C12 -81.0(2) . . . . ?
C11 C10 Fe1 C15 -94.2(2) . . . . ?
C9 C10 Fe1 C15 147.0(2) . . . . ?
C9 C10 Fe1 C11 -118.8(3) . . . . ?
C11 C10 Fe1 C16 -60.7(3) . . . . ?
C9 C10 Fe1 C16 -179.5(2) . . . . ?
C11 C10 Fe1 C8 81.9(2) . . . . ?
C9 C10 Fe1 C8 -36.9(2) . . . . ?
C15 C16 Fe1 C13 79.6(3) . . . . ?
C17 C16 Fe1 C13 -39.3(3) . . . . ?
C15 C16 Fe1 C14 36.5(3) . . . . ?
C17 C16 Fe1 C14 -82.4(3) . . . . ?
C15 C16 Fe1 C17 118.9(4) . . . . ?
C15 C16 Fe1 C12 -135.8(3) . . . . ?
C17 C16 Fe1 C12 105.3(3) . . . . ?
C17 C16 Fe1 C15 -118.9(4) . . . . ?
C15 C16 Fe1 C11 -91.5(3) . . . . ?
C17 C16 Fe1 C11 149.6(3) . . . . ?
C15 C16 Fe1 C10 -53.4(4) . . . . ?
C17 C16 Fe1 C10 -172.3(3) . . . . ?
C15 C16 Fe1 C8 -175.4(3) . . . . ?
C17 C16 Fe1 C8 65.7(3) . . . . ?
C9 C8 Fe1 C13 -92.2(3) . . . . ?
C12 C8 Fe1 C13 149.6(3) . . . . ?
C1 C8 Fe1 C13 28.7(4) . . . . ?
C9 C8 Fe1 C14 -54.0(4) . . . . ?
C12 C8 Fe1 C14 -172.2(3) . . . . ?
C1 C8 Fe1 C14 66.9(5) . . . . ?
C9 C8 Fe1 C17 -137.2(2) . . . . ?
C12 C8 Fe1 C17 104.6(2) . . . . ?
C1 C8 Fe1 C17 -16.3(4) . . . . ?
C12 C8 Fe1 C9 -118.2(3) . . . . ?
C1 C8 Fe1 C9 120.9(4) . . . . ?
C9 C8 Fe1 C12 118.2(3) . . . . ?
C1 C8 Fe1 C12 -120.9(4) . . . . ?
C9 C8 Fe1 C11 80.7(2) . . . . ?
C12 C8 Fe1 C11 -37.56(19) . . . . ?
C1 C8 Fe1 C11 -158.4(3) . . . . ?
C9 C8 Fe1 C10 37.1(2) . . . . ?
C12 C8 Fe1 C10 -81.1(2) . . . . ?
C1 C8 Fe1 C10 158.0(3) . . . . ?
C9 C8 Fe1 C16 -177.2(2) . . . . ?
C12 C8 Fe1 C16 64.5(3) . . . . ?
C1 C8 Fe1 C16 -56.3(4) . . . . ?
C20 C21 Fe2 C22 118.9(3) . . . . ?
C22 C21 Fe2 C26 133.8(3) . . . . ?
C20 C21 Fe2 C26 -107.3(3) . . . . ?
C22 C21 Fe2 C23 -175.1(9) . . . . ?
C20 C21 Fe2 C23 -56.2(10) . . . . ?
C22 C21 Fe2 C25 91.8(3) . . . . ?
C20 C21 Fe2 C25 -149.3(2) . . . . ?
C22 C21 Fe2 C27 172.0(3) . . . . ?
C20 C21 Fe2 C27 -69.1(3) . . . . ?
C22 C21 Fe2 C20 -118.9(3) . . . . ?
C22 C21 Fe2 C24 60.6(4) . . . . ?
C20 C21 Fe2 C24 179.5(3) . . . . ?
C22 C21 Fe2 C19 -81.1(2) . . . . ?
C20 C21 Fe2 C19 37.8(2) . . . . ?
C22 C21 Fe2 C18 -37.3(2) . . . . ?
C20 C21 Fe2 C18 81.6(2) . . . . ?
C18 C22 Fe2 C21 -119.4(3) . . . . ?
C21 C22 Fe2 C26 -64.7(3) . . . . ?
C18 C22 Fe2 C26 175.9(2) . . . . ?
C21 C22 Fe2 C23 178.3(3) . . . . ?
C18 C22 Fe2 C23 58.9(4) . . . . ?
C21 C22 Fe2 C25 -104.8(2) . . . . ?
C18 C22 Fe2 C25 135.8(2) . . . . ?
C21 C22 Fe2 C27 -33.5(10) . . . . ?
C18 C22 Fe2 C27 -152.9(9) . . . . ?
C21 C22 Fe2 C20 37.8(2) . . . . ?
C18 C22 Fe2 C20 -81.6(2) . . . . ?
C21 C22 Fe2 C24 -147.2(2) . . . . ?
C18 C22 Fe2 C24 93.4(2) . . . . ?
C21 C22 Fe2 C19 81.8(2) . . . . ?
C18 C22 Fe2 C19 -37.61(18) . . . . ?
C21 C22 Fe2 C18 119.4(3) . . . . ?
C25 C26 Fe2 C21 -108.4(3) . . . . ?
C27 C26 Fe2 C21 133.4(3) . . . . ?
C25 C26 Fe2 C22 -70.6(3) . . . . ?
C27 C26 Fe2 C22 171.2(2) . . . . ?
C25 C26 Fe2 C23 80.2(3) . . . . ?
C27 C26 Fe2 C23 -38.0(2) . . . . ?
C27 C26 Fe2 C25 -118.2(4) . . . . ?
C25 C26 Fe2 C27 118.2(4) . . . . ?
C25 C26 Fe2 C20 -150.7(3) . . . . ?
C27 C26 Fe2 C20 91.1(3) . . . . ?
C25 C26 Fe2 C24 36.6(3) . . . . ?
C27 C26 Fe2 C24 -81.6(3) . . . . ?
C25 C26 Fe2 C19 177.4(3) . . . . ?
C27 C26 Fe2 C19 59.2(4) . . . . ?
C25 C26 Fe2 C18 -55.7(9) . . . . ?
C27 C26 Fe2 C18 -174.0(7) . . . . ?
C24 C23 Fe2 C21 -134.8(9) . . . . ?
C27 C23 Fe2 C21 -15.4(11) . . . . ?
C24 C23 Fe2 C22 51.5(4) . . . . ?
C27 C23 Fe2 C22 170.9(3) . . . . ?
C24 C23 Fe2 C26 -80.9(3) . . . . ?
C27 C23 Fe2 C26 38.5(3) . . . . ?
C24 C23 Fe2 C25 -37.3(2) . . . . ?
C27 C23 Fe2 C25 82.1(3) . . . . ?
C24 C23 Fe2 C27 -119.4(4) . . . . ?
C24 C23 Fe2 C20 177.5(2) . . . . ?
C27 C23 Fe2 C20 -63.1(4) . . . . ?
C27 C23 Fe2 C24 119.4(4) . . . . ?
C24 C23 Fe2 C19 135.3(2) . . . . ?
C27 C23 Fe2 C19 -105.3(3) . . . . ?
C24 C23 Fe2 C18 90.8(3) . . . . ?
C27 C23 Fe2 C18 -149.8(3) . . . . ?
C24 C25 Fe2 C21 -153.3(3) . . . . ?
C26 C25 Fe2 C21 86.5(3) . . . . ?
C24 C25 Fe2 C22 -109.8(3) . . . . ?
C26 C25 Fe2 C22 130.0(3) . . . . ?
C24 C25 Fe2 C26 120.2(4) . . . . ?
C24 C25 Fe2 C23 37.8(2) . . . . ?
C26 C25 Fe2 C23 -82.4(3) . . . . ?
C24 C25 Fe2 C27 81.7(3) . . . . ?
C26 C25 Fe2 C27 -38.6(3) . . . . ?
C24 C25 Fe2 C20 171.6(3) . . . . ?
C26 C25 Fe2 C20 51.4(5) . . . . ?
C26 C25 Fe2 C24 -120.2(4) . . . . ?
C24 C25 Fe2 C18 -71.7(3) . . . . ?
C26 C25 Fe2 C18 168.1(3) . . . . ?
C23 C27 Fe2 C21 176.5(3) . . . . ?
C26 C27 Fe2 C21 -65.3(3) . . . . ?
C23 C27 Fe2 C22 -155.6(8) . . . . ?
C26 C27 Fe2 C22 -37.4(10) . . . . ?
C23 C27 Fe2 C26 -118.2(4) . . . . ?
C26 C27 Fe2 C23 118.2(4) . . . . ?
C23 C27 Fe2 C25 -80.3(3) . . . . ?
C26 C27 Fe2 C25 37.8(3) . . . . ?
C23 C27 Fe2 C20 136.9(3) . . . . ?
C26 C27 Fe2 C20 -104.9(3) . . . . ?
C23 C27 Fe2 C24 -37.4(3) . . . . ?
C26 C27 Fe2 C24 80.8(3) . . . . ?
C23 C27 Fe2 C19 93.7(3) . . . . ?
C26 C27 Fe2 C19 -148.1(2) . . . . ?
C23 C27 Fe2 C18 59.7(4) . . . . ?
C26 C27 Fe2 C18 177.8(3) . . . . ?
C19 C20 Fe2 C21 119.1(3) . . . . ?
C21 C20 Fe2 C22 -37.9(2) . . . . ?
C19 C20 Fe2 C22 81.2(2) . . . . ?
C21 C20 Fe2 C26 87.4(3) . . . . ?
C19 C20 Fe2 C26 -153.5(3) . . . . ?
C21 C20 Fe2 C23 168.3(2) . . . . ?
C19 C20 Fe2 C23 -72.6(3) . . . . ?
C21 C20 Fe2 C25 54.2(4) . . . . ?
C19 C20 Fe2 C25 173.3(3) . . . . ?
C21 C20 Fe2 C27 130.9(3) . . . . ?
C19 C20 Fe2 C27 -110.0(3) . . . . ?
C21 C20 Fe2 C19 -119.1(3) . . . . ?
C21 C20 Fe2 C18 -81.4(2) . . . . ?
C19 C20 Fe2 C18 37.7(2) . . . . ?
C25 C24 Fe2 C21 47.9(4) . . . . ?
C23 C24 Fe2 C21 166.8(3) . . . . ?
C25 C24 Fe2 C22 87.5(3) . . . . ?
C23 C24 Fe2 C22 -153.6(2) . . . . ?
C25 C24 Fe2 C26 -37.1(3) . . . . ?
C23 C24 Fe2 C26 81.9(3) . . . . ?
C25 C24 Fe2 C23 -119.0(4) . . . . ?
C23 C24 Fe2 C25 119.0(4) . . . . ?
C25 C24 Fe2 C27 -81.5(3) . . . . ?
C23 C24 Fe2 C27 37.5(3) . . . . ?
C25 C24 Fe2 C19 172.7(3) . . . . ?
C23 C24 Fe2 C19 -68.3(3) . . . . ?
C25 C24 Fe2 C18 131.6(3) . . . . ?
C23 C24 Fe2 C18 -109.4(2) . . . . ?
C20 C19 Fe2 C21 -37.6(2) . . . . ?
C18 C19 Fe2 C21 81.3(2) . . . . ?
C20 C19 Fe2 C22 -81.6(2) . . . . ?
C18 C19 Fe2 C22 37.36(19) . . . . ?
C20 C19 Fe2 C26 48.1(4) . . . . ?
C18 C19 Fe2 C26 167.1(3) . . . . ?
C20 C19 Fe2 C23 131.3(2) . . . . ?
C18 C19 Fe2 C23 -109.7(2) . . . . ?
C20 C19 Fe2 C27 87.1(3) . . . . ?
C18 C19 Fe2 C27 -154.0(2) . . . . ?
C18 C19 Fe2 C20 119.0(3) . . . . ?
C20 C19 Fe2 C24 171.7(3) . . . . ?
C18 C19 Fe2 C24 -69.3(3) . . . . ?
C20 C19 Fe2 C18 -119.0(3) . . . . ?
C22 C18 Fe2 C21 37.7(2) . . . . ?
C19 C18 Fe2 C21 -81.7(2) . . . . ?
C1 C18 Fe2 C21 155.7(4) . . . . ?
C19 C18 Fe2 C22 -119.4(3) . . . . ?
C1 C18 Fe2 C22 118.0(4) . . . . ?
C22 C18 Fe2 C26 -17.8(9) . . . . ?
C19 C18 Fe2 C26 -137.2(8) . . . . ?
C1 C18 Fe2 C26 100.2(9) . . . . ?
C22 C18 Fe2 C23 -150.1(2) . . . . ?
C19 C18 Fe2 C23 90.5(2) . . . . ?
C1 C18 Fe2 C23 -32.1(4) . . . . ?
C22 C18 Fe2 C25 -64.9(3) . . . . ?
C19 C18 Fe2 C25 175.7(2) . . . . ?
C1 C18 Fe2 C25 53.1(4) . . . . ?
C22 C18 Fe2 C27 170.0(3) . . . . ?
C19 C18 Fe2 C27 50.6(4) . . . . ?
C1 C18 Fe2 C27 -72.0(4) . . . . ?
C22 C18 Fe2 C20 81.5(2) . . . . ?
C19 C18 Fe2 C20 -37.9(2) . . . . ?
C1 C18 Fe2 C20 -160.5(4) . . . . ?
C22 C18 Fe2 C24 -105.8(2) . . . . ?
C19 C18 Fe2 C24 134.8(2) . . . . ?
C1 C18 Fe2 C24 12.2(4) . . . . ?
C22 C18 Fe2 C19 119.4(3) . . . . ?
C1 C18 Fe2 C19 -122.6(4) . . . . ?
C53 C54 Fe3 C49 49.1(5) . . . . ?
C50 C54 Fe3 C49 167.5(3) . . . . ?
C53 C54 Fe3 C48 76.8(3) . . . . ?
C50 C54 Fe3 C48 -164.8(2) . . . . ?
C53 C54 Fe3 C50 -118.4(3) . . . . ?
C50 C54 Fe3 C53 118.4(3) . . . . ?
C53 C54 Fe3 C47 117.4(3) . . . . ?
C50 C54 Fe3 C47 -124.2(2) . . . . ?
C53 C54 Fe3 C46 157.2(2) . . . . ?
C50 C54 Fe3 C46 -84.4(2) . . . . ?
C53 C54 Fe3 C52 -37.0(2) . . . . ?
C50 C54 Fe3 C52 81.4(2) . . . . ?
C53 C54 Fe3 C51 -80.7(3) . . . . ?
C50 C54 Fe3 C51 37.7(2) . . . . ?
C53 C54 Fe3 C45 -176.0(3) . . . . ?
C50 C54 Fe3 C45 -57.6(5) . . . . ?
C48 C49 Fe3 C54 38.0(5) . . . . ?
C45 C49 Fe3 C54 156.4(4) . . . . ?
C45 C49 Fe3 C48 118.4(3) . . . . ?
C48 C49 Fe3 C50 -166.9(4) . . . . ?
C45 C49 Fe3 C50 -48.5(5) . . . . ?
C48 C49 Fe3 C53 73.5(3) . . . . ?
C45 C49 Fe3 C53 -168.1(2) . . . . ?
C48 C49 Fe3 C47 -37.3(2) . . . . ?
C45 C49 Fe3 C47 81.1(2) . . . . ?
C48 C49 Fe3 C46 -80.5(2) . . . . ?
C45 C49 Fe3 C46 37.87(18) . . . . ?
C48 C49 Fe3 C52 115.9(2) . . . . ?
C45 C49 Fe3 C52 -125.7(2) . . . . ?
C48 C49 Fe3 C51 158.0(2) . . . . ?
C45 C49 Fe3 C51 -83.6(2) . . . . ?
C48 C49 Fe3 C45 -118.4(3) . . . . ?
C47 C48 Fe3 C54 76.2(3) . . . . ?
C49 C48 Fe3 C54 -164.1(2) . . . . ?
C47 C48 Fe3 C49 -119.7(3) . . . . ?
C47 C48 Fe3 C50 48.4(5) . . . . ?
C49 C48 Fe3 C50 168.2(4) . . . . ?
C47 C48 Fe3 C53 116.7(2) . . . . ?
C49 C48 Fe3 C53 -123.6(2) . . . . ?
C49 C48 Fe3 C47 119.7(3) . . . . ?
C47 C48 Fe3 C46 -37.7(2) . . . . ?
C49 C48 Fe3 C46 82.0(2) . . . . ?
C47 C48 Fe3 C52 157.4(2) . . . . ?
C49 C48 Fe3 C52 -82.8(3) . . . . ?
C47 C48 Fe3 C51 -175.5(4) . . . . ?
C49 C48 Fe3 C51 -55.8(5) . . . . ?
C47 C48 Fe3 C45 -81.5(2) . . . . ?
C49 C48 Fe3 C45 38.2(2) . . . . ?
C51 C50 Fe3 C54 118.9(3) . . . . ?
C51 C50 Fe3 C49 -46.9(5) . . . . ?
C54 C50 Fe3 C49 -165.8(4) . . . . ?
C51 C50 Fe3 C48 156.5(4) . . . . ?
C54 C50 Fe3 C48 37.6(5) . . . . ?
C51 C50 Fe3 C53 81.3(2) . . . . ?
C54 C50 Fe3 C53 -37.6(2) . . . . ?
C51 C50 Fe3 C47 -168.1(2) . . . . ?
C54 C50 Fe3 C47 73.0(3) . . . . ?
C51 C50 Fe3 C46 -125.8(2) . . . . ?
C54 C50 Fe3 C46 115.3(2) . . . . ?
C51 C50 Fe3 C52 37.5(2) . . . . ?
C54 C50 Fe3 C52 -81.4(2) . . . . ?
C54 C50 Fe3 C51 -118.9(3) . . . . ?
C51 C50 Fe3 C45 -83.3(3) . . . . ?
C54 C50 Fe3 C45 157.8(2) . . . . ?
C52 C53 Fe3 C54 -120.6(4) . . . . ?
C54 C53 Fe3 C49 -159.7(2) . . . . ?
C52 C53 Fe3 C49 79.7(3) . . . . ?
C54 C53 Fe3 C48 -119.3(3) . . . . ?
C52 C53 Fe3 C48 120.1(2) . . . . ?
C54 C53 Fe3 C50 38.8(2) . . . . ?
C52 C53 Fe3 C50 -81.8(3) . . . . ?
C54 C53 Fe3 C47 -78.0(3) . . . . ?
C52 C53 Fe3 C47 161.4(2) . . . . ?
C54 C53 Fe3 C46 -50.8(5) . . . . ?
C52 C53 Fe3 C46 -171.4(3) . . . . ?
C54 C53 Fe3 C52 120.6(4) . . . . ?
C54 C53 Fe3 C51 82.7(3) . . . . ?
C52 C53 Fe3 C51 -37.9(2) . . . . ?
C54 C53 Fe3 C45 175.4(4) . . . . ?
C52 C53 Fe3 C45 54.8(6) . . . . ?
C46 C47 Fe3 C54 121.6(2) . . . . ?
C48 C47 Fe3 C54 -119.8(2) . . . . ?
C46 C47 Fe3 C49 -81.0(2) . . . . ?
C48 C47 Fe3 C49 37.6(2) . . . . ?
C46 C47 Fe3 C48 -118.6(3) . . . . ?
C46 C47 Fe3 C50 80.8(3) . . . . ?
C48 C47 Fe3 C50 -160.5(2) . . . . ?
C46 C47 Fe3 C53 162.2(2) . . . . ?
C48 C47 Fe3 C53 -79.1(3) . . . . ?
C48 C47 Fe3 C46 118.6(3) . . . . ?
C46 C47 Fe3 C52 -168.9(3) . . . . ?
C48 C47 Fe3 C52 -50.3(4) . . . . ?
C46 C47 Fe3 C51 56.1(5) . . . . ?
C48 C47 Fe3 C51 174.7(4) . . . . ?
C46 C47 Fe3 C45 -37.1(2) . . . . ?
C48 C47 Fe3 C45 81.6(2) . . . . ?
C47 C46 Fe3 C54 -74.4(3) . . . . ?
C45 C46 Fe3 C54 165.2(2) . . . . ?
C47 C46 Fe3 C49 82.3(2) . . . . ?
C45 C46 Fe3 C49 -38.13(19) . . . . ?
C47 C46 Fe3 C48 38.1(2) . . . . ?
C45 C46 Fe3 C48 -82.4(2) . . . . ?
C47 C46 Fe3 C50 -118.7(2) . . . . ?
C45 C46 Fe3 C50 120.9(2) . . . . ?
C47 C46 Fe3 C53 -38.7(5) . . . . ?
C45 C46 Fe3 C53 -159.2(3) . . . . ?
C45 C46 Fe3 C47 -120.4(3) . . . . ?
C47 C46 Fe3 C52 162.3(5) . . . . ?
C45 C46 Fe3 C52 41.8(6) . . . . ?
C47 C46 Fe3 C51 -160.5(2) . . . . ?
C45 C46 Fe3 C51 79.1(2) . . . . ?
C47 C46 Fe3 C45 120.4(3) . . . . ?
C53 C52 Fe3 C54 36.7(3) . . . . ?
C51 C52 Fe3 C54 -82.2(3) . . . . ?
C53 C52 Fe3 C49 -119.4(3) . . . . ?
C51 C52 Fe3 C49 121.7(2) . . . . ?
C53 C52 Fe3 C48 -76.3(3) . . . . ?
C51 C52 Fe3 C48 164.8(2) . . . . ?
C53 C52 Fe3 C50 81.4(3) . . . . ?
C51 C52 Fe3 C50 -37.5(2) . . . . ?
C51 C52 Fe3 C53 -118.9(3) . . . . ?
C53 C52 Fe3 C47 -40.8(5) . . . . ?
C51 C52 Fe3 C47 -159.7(3) . . . . ?
C53 C52 Fe3 C46 166.3(5) . . . . ?
C51 C52 Fe3 C46 47.4(7) . . . . ?
C53 C52 Fe3 C51 118.9(3) . . . . ?
C53 C52 Fe3 C45 -160.9(2) . . . . ?
C51 C52 Fe3 C45 80.2(3) . . . . ?
C50 C51 Fe3 C54 -38.4(2) . . . . ?
C52 C51 Fe3 C54 81.1(3) . . . . ?
C50 C51 Fe3 C49 162.6(2) . . . . ?
C52 C51 Fe3 C49 -77.9(3) . . . . ?
C50 C51 Fe3 C48 -156.5(4) . . . . ?
C52 C51 Fe3 C48 -37.0(5) . . . . ?
C52 C51 Fe3 C50 119.5(3) . . . . ?
C50 C51 Fe3 C53 -81.7(3) . . . . ?
C52 C51 Fe3 C53 37.8(2) . . . . ?
C50 C51 Fe3 C47 32.7(6) . . . . ?
C52 C51 Fe3 C47 152.2(4) . . . . ?
C50 C51 Fe3 C46 75.1(3) . . . . ?
C52 C51 Fe3 C46 -165.4(2) . . . . ?
C50 C51 Fe3 C52 -119.5(3) . . . . ?
C50 C51 Fe3 C45 118.4(2) . . . . ?
C52 C51 Fe3 C45 -122.1(2) . . . . ?
C46 C45 Fe3 C54 -36.6(5) . . . . ?
C49 C45 Fe3 C54 -155.2(4) . . . . ?
C28 C45 Fe3 C54 86.9(5) . . . . ?
C46 C45 Fe3 C49 118.7(3) . . . . ?
C28 C45 Fe3 C49 -117.9(4) . . . . ?
C46 C45 Fe3 C48 80.4(2) . . . . ?
C49 C45 Fe3 C48 -38.2(2) . . . . ?
C28 C45 Fe3 C48 -156.1(4) . . . . ?
C46 C45 Fe3 C50 -79.3(2) . . . . ?
C49 C45 Fe3 C50 162.1(2) . . . . ?
C28 C45 Fe3 C50 44.2(4) . . . . ?
C46 C45 Fe3 C53 151.5(4) . . . . ?
C49 C45 Fe3 C53 32.8(5) . . . . ?
C28 C45 Fe3 C53 -85.0(6) . . . . ?
C46 C45 Fe3 C47 36.7(2) . . . . ?
C49 C45 Fe3 C47 -82.0(2) . . . . ?
C28 C45 Fe3 C47 160.1(4) . . . . ?
C49 C45 Fe3 C46 -118.7(3) . . . . ?
C28 C45 Fe3 C46 123.4(4) . . . . ?
C46 C45 Fe3 C52 -166.9(2) . . . . ?
C49 C45 Fe3 C52 74.4(3) . . . . ?
C28 C45 Fe3 C52 -43.4(4) . . . . ?
C46 C45 Fe3 C51 -123.3(2) . . . . ?
C49 C45 Fe3 C51 118.1(2) . . . . ?
C28 C45 Fe3 C51 0.2(4) . . . . ?
C43 C42 Fe4 C37 -166.3(2) . . . . ?
C41 C42 Fe4 C37 75.1(2) . . . . ?
C43 C42 Fe4 C41 118.6(3) . . . . ?
C43 C42 Fe4 C38 -126.2(2) . . . . ?
C41 C42 Fe4 C38 115.2(2) . . . . ?
C43 C42 Fe4 C36 170.3(3) . . . . ?
C41 C42 Fe4 C36 51.7(5) . . . . ?
C41 C42 Fe4 C43 -118.6(3) . . . . ?
C43 C42 Fe4 C39 -85.9(2) . . . . ?
C41 C42 Fe4 C39 155.5(2) . . . . ?
C43 C42 Fe4 C40 80.9(2) . . . . ?
C41 C42 Fe4 C40 -37.6(2) . . . . ?
C43 C42 Fe4 C35 -58.9(4) . . . . ?
C41 C42 Fe4 C35 -177.5(3) . . . . ?
C43 C42 Fe4 C44 37.6(2) . . . . ?
C41 C42 Fe4 C44 -81.0(2) . . . . ?
C36 C37 Fe4 C42 -167.3(2) . . . . ?
C38 C37 Fe4 C42 73.1(3) . . . . ?
C36 C37 Fe4 C41 -126.3(2) . . . . ?
C38 C37 Fe4 C41 114.1(2) . . . . ?
C36 C37 Fe4 C38 119.6(3) . . . . ?
C38 C37 Fe4 C36 -119.6(3) . . . . ?
C36 C37 Fe4 C43 167.1(4) . . . . ?
C38 C37 Fe4 C43 47.5(5) . . . . ?
C36 C37 Fe4 C39 81.8(2) . . . . ?
C38 C37 Fe4 C39 -37.9(2) . . . . ?
C36 C37 Fe4 C40 -86.1(2) . . . . ?
C38 C37 Fe4 C40 154.3(2) . . . . ?
C36 C37 Fe4 C35 37.9(2) . . . . ?
C38 C37 Fe4 C35 -81.7(2) . . . . ?
C36 C37 Fe4 C44 -59.8(5) . . . . ?
C38 C37 Fe4 C44 -179.4(3) . . . . ?
C40 C41 Fe4 C42 -118.7(3) . . . . ?
C40 C41 Fe4 C37 120.1(2) . . . . ?
C42 C41 Fe4 C37 -121.2(2) . . . . ?
C40 C41 Fe4 C38 161.9(2) . . . . ?
C42 C41 Fe4 C38 -79.3(2) . . . . ?
C40 C41 Fe4 C36 81.1(2) . . . . ?
C42 C41 Fe4 C36 -160.1(2) . . . . ?
C40 C41 Fe4 C43 -80.6(2) . . . . ?
C42 C41 Fe4 C43 38.1(2) . . . . ?
C40 C41 Fe4 C39 -170.2(3) . . . . ?
C42 C41 Fe4 C39 -51.4(4) . . . . ?
C42 C41 Fe4 C40 118.7(3) . . . . ?
C40 C41 Fe4 C35 57.6(6) . . . . ?
C42 C41 Fe4 C35 176.4(4) . . . . ?
C40 C41 Fe4 C44 -36.9(2) . . . . ?
C42 C41 Fe4 C44 81.8(2) . . . . ?
C39 C38 Fe4 C42 118.8(2) . . . . ?
C37 C38 Fe4 C42 -122.5(2) . . . . ?
C39 C38 Fe4 C37 -118.7(3) . . . . ?
C39 C38 Fe4 C41 160.4(2) . . . . ?
C37 C38 Fe4 C41 -80.9(2) . . . . ?
C39 C38 Fe4 C36 -81.4(2) . . . . ?
C37 C38 Fe4 C36 37.2(2) . . . . ?
C39 C38 Fe4 C43 79.7(2) . . . . ?
C37 C38 Fe4 C43 -161.6(2) . . . . ?
C37 C38 Fe4 C39 118.7(3) . . . . ?
C39 C38 Fe4 C40 -173.7(3) . . . . ?
C37 C38 Fe4 C40 -55.0(4) . . . . ?
C39 C38 Fe4 C35 -36.9(2) . . . . ?
C37 C38 Fe4 C35 81.8(2) . . . . ?
C39 C38 Fe4 C44 60.5(6) . . . . ?
C37 C38 Fe4 C44 179.2(4) . . . . ?
C37 C36 Fe4 C42 31.7(5) . . . . ?
C35 C36 Fe4 C42 151.5(4) . . . . ?
C35 C36 Fe4 C37 119.8(3) . . . . ?
C37 C36 Fe4 C41 70.2(3) . . . . ?
C35 C36 Fe4 C41 -170.05(19) . . . . ?
C37 C36 Fe4 C38 -37.8(2) . . . . ?
C35 C36 Fe4 C38 82.0(2) . . . . ?
C37 C36 Fe4 C43 -166.7(4) . . . . ?
C35 C36 Fe4 C43 -46.9(5) . . . . ?
C37 C36 Fe4 C39 -81.5(2) . . . . ?
C35 C36 Fe4 C39 38.3(2) . . . . ?
C37 C36 Fe4 C40 113.0(2) . . . . ?
C35 C36 Fe4 C40 -127.2(2) . . . . ?
C37 C36 Fe4 C35 -119.8(3) . . . . ?
C37 C36 Fe4 C44 155.5(2) . . . . ?
C35 C36 Fe4 C44 -84.7(2) . . . . ?
C44 C43 Fe4 C42 119.1(3) . . . . ?
C42 C43 Fe4 C37 34.6(5) . . . . ?
C44 C43 Fe4 C37 153.7(4) . . . . ?
C42 C43 Fe4 C41 -38.3(2) . . . . ?
C44 C43 Fe4 C41 80.8(2) . . . . ?
C42 C43 Fe4 C38 69.8(3) . . . . ?
C44 C43 Fe4 C38 -171.1(2) . . . . ?
C42 C43 Fe4 C36 -170.0(4) . . . . ?
C44 C43 Fe4 C36 -50.9(5) . . . . ?
C42 C43 Fe4 C39 112.2(2) . . . . ?
C44 C43 Fe4 C39 -128.7(2) . . . . ?
C42 C43 Fe4 C40 -81.9(2) . . . . ?
C44 C43 Fe4 C40 37.2(2) . . . . ?
C42 C43 Fe4 C35 154.8(2) . . . . ?
C44 C43 Fe4 C35 -86.1(2) . . . . ?
C42 C43 Fe4 C44 -119.1(3) . . . . ?
C38 C39 Fe4 C42 -76.0(2) . . . . ?
C35 C39 Fe4 C42 163.2(2) . . . . ?
C38 C39 Fe4 C37 38.3(2) . . . . ?
C35 C39 Fe4 C37 -82.5(2) . . . . ?
C38 C39 Fe4 C41 -40.2(4) . . . . ?
C35 C39 Fe4 C41 -161.0(3) . . . . ?
C35 C39 Fe4 C38 -120.8(3) . . . . ?
C38 C39 Fe4 C36 81.9(2) . . . . ?
C35 C39 Fe4 C36 -38.9(2) . . . . ?
C38 C39 Fe4 C43 -119.6(2) . . . . ?
C35 C39 Fe4 C43 119.6(2) . . . . ?
C38 C39 Fe4 C40 167.6(6) . . . . ?
C35 C39 Fe4 C40 46.8(7) . . . . ?
C38 C39 Fe4 C35 120.8(3) . . . . ?
C38 C39 Fe4 C44 -160.1(2) . . . . ?
C35 C39 Fe4 C44 79.1(2) . . . . ?
C41 C40 Fe4 C42 38.4(2) . . . . ?
C44 C40 Fe4 C42 -81.7(2) . . . . ?
C41 C40 Fe4 C37 -75.6(3) . . . . ?
C44 C40 Fe4 C37 164.2(2) . . . . ?
C44 C40 Fe4 C41 -120.1(3) . . . . ?
C41 C40 Fe4 C38 -37.3(4) . . . . ?
C44 C40 Fe4 C38 -157.5(3) . . . . ?
C41 C40 Fe4 C36 -119.1(2) . . . . ?
C44 C40 Fe4 C36 120.8(2) . . . . ?
C41 C40 Fe4 C43 82.6(2) . . . . ?
C44 C40 Fe4 C43 -37.5(2) . . . . ?
C41 C40 Fe4 C39 160.3(6) . . . . ?
C44 C40 Fe4 C39 40.2(7) . . . . ?
C41 C40 Fe4 C35 -161.8(2) . . . . ?
C44 C40 Fe4 C35 78.0(3) . . . . ?
C41 C40 Fe4 C44 120.1(3) . . . . ?
C39 C35 Fe4 C42 -37.7(4) . . . . ?
C36 C35 Fe4 C42 -155.6(3) . . . . ?
C28 C35 Fe4 C42 82.2(4) . . . . ?
C39 C35 Fe4 C37 80.8(2) . . . . ?
C36 C35 Fe4 C37 -37.1(2) . . . . ?
C28 C35 Fe4 C37 -159.3(3) . . . . ?
C39 C35 Fe4 C41 148.0(5) . . . . ?
C36 C35 Fe4 C41 30.1(6) . . . . ?
C28 C35 Fe4 C41 -92.1(6) . . . . ?
C39 C35 Fe4 C38 36.7(2) . . . . ?
C36 C35 Fe4 C38 -81.1(2) . . . . ?
C28 C35 Fe4 C38 156.7(3) . . . . ?
C39 C35 Fe4 C36 117.9(3) . . . . ?
C28 C35 Fe4 C36 -122.2(4) . . . . ?
C39 C35 Fe4 C43 -79.8(2) . . . . ?
C36 C35 Fe4 C43 162.3(2) . . . . ?
C28 C35 Fe4 C43 40.1(3) . . . . ?
C36 C35 Fe4 C39 -117.9(3) . . . . ?
C28 C35 Fe4 C39 119.9(4) . . . . ?
C39 C35 Fe4 C40 -167.2(2) . . . . ?
C36 C35 Fe4 C40 75.0(3) . . . . ?
C28 C35 Fe4 C40 -47.2(4) . . . . ?
C39 C35 Fe4 C44 -124.2(2) . . . . ?
C36 C35 Fe4 C44 117.9(2) . . . . ?
C28 C35 Fe4 C44 -4.3(3) . . . . ?
C40 C44 Fe4 C42 81.6(2) . . . . ?
C43 C44 Fe4 C42 -38.0(2) . . . . ?
C40 C44 Fe4 C37 -36.6(5) . . . . ?
C43 C44 Fe4 C37 -156.2(3) . . . . ?
C40 C44 Fe4 C41 37.1(2) . . . . ?
C43 C44 Fe4 C41 -82.5(2) . . . . ?
C40 C44 Fe4 C38 144.7(5) . . . . ?
C43 C44 Fe4 C38 25.1(6) . . . . ?
C40 C44 Fe4 C36 -79.6(3) . . . . ?
C43 C44 Fe4 C36 160.8(2) . . . . ?
C40 C44 Fe4 C43 119.6(3) . . . . ?
C40 C44 Fe4 C39 -168.7(2) . . . . ?
C43 C44 Fe4 C39 71.7(3) . . . . ?
C43 C44 Fe4 C40 -119.6(3) . . . . ?
C40 C44 Fe4 C35 -124.9(2) . . . . ?
C43 C44 Fe4 C35 115.5(2) . . . . ?
C4 C5 S1 O1 170.3(2) . . . . ?
C4 C5 S1 O2 -60.9(3) . . . . ?
C4 C5 S1 C1 53.9(3) . . . . ?
C8 C1 S1 O1 -58.1(2) . . . . ?
C18 C1 S1 O1 63.6(3) . . . . ?
C2 C1 S1 O1 -176.1(2) . . . . ?
C8 C1 S1 O2 170.3(2) . . . . ?
C18 C1 S1 O2 -68.1(2) . . . . ?
C2 C1 S1 O2 52.3(3) . . . . ?
C8 C1 S1 C5 57.8(2) . . . . ?
C18 C1 S1 C5 179.5(2) . . . . ?
C2 C1 S1 C5 -60.2(2) . . . . ?
C31 C32 S2 O4 67.3(3) . . . . ?
C31 C32 S2 O3 -164.8(3) . . . . ?
C31 C32 S2 C28 -48.8(3) . . . . ?
C35 C28 S2 O4 -175.5(2) . . . . ?
C45 C28 S2 O4 65.6(3) . . . . ?
C29 C28 S2 O4 -55.0(3) . . . . ?
C35 C28 S2 O3 52.6(3) . . . . ?
C45 C28 S2 O3 -66.3(3) . . . . ?
C29 C28 S2 O3 173.1(2) . . . . ?
C35 C28 S2 C32 -62.0(2) . . . . ?
C45 C28 S2 C32 179.0(2) . . . . ?
C29 C28 S2 C32 58.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        29.28
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.082
