# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1470792'
_audit_update_record             
;
2016-03-27 deposited with the CCDC.
2017-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Fe2 O6 S2'
_chemical_formula_weight         399.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.4793(11)
_cell_length_b                   11.1920(11)
_cell_length_c                   15.6287(15)
_cell_angle_alpha                91.4370(10)
_cell_angle_beta                 101.320(2)
_cell_angle_gamma                113.660(2)
_cell_volume                     1479.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5364
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    2.260
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_T_max  0.7731
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19156
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.52
_reflns_number_total             6696
_reflns_number_gt                6165
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_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)+(0.0401P)²+4.6108P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6696
_refine_ls_number_parameters     452
_refine_ls_number_restraints     336
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.022
_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
Fe1 Fe 0.27415(6) 0.26740(5) 0.17623(3) 0.02958(12) Uani 1 1 d . . .
Fe3 Fe 0.72942(6) 0.92780(5) 0.33357(3) 0.03013(12) Uani 1 1 d . . .
Fe4 Fe 0.57264(6) 0.78532(4) 0.43268(3) 0.02795(12) Uani 1 1 d . . .
S1 S 0.45618(10) 0.42986(8) 0.12522(6) 0.03352(19) Uani 1 1 d . A .
S2 S 0.47190(13) 0.20281(10) 0.20388(8) 0.0492(3) Uani 1 1 d . A .
S3 S 0.54111(10) 0.96221(8) 0.38425(5) 0.02948(17) Uani 1 1 d . . .
S4 S 0.52961(12) 0.73315(9) 0.28663(6) 0.0398(2) Uani 1 1 d . . .
O1 O 0.2973(5) 0.3893(4) 0.3500(2) 0.0703(10) Uani 1 1 d . . .
O2 O 0.0261(5) 0.3360(5) 0.0755(3) 0.0902(14) Uani 1 1 d . . .
O3 O 0.0514(4) -0.0023(3) 0.1830(2) 0.0720(11) Uani 1 1 d . . .
C1 C 0.2880(5) 0.3418(4) 0.2826(2) 0.0419(8) Uani 1 1 d . A .
C2 C 0.1226(5) 0.3085(5) 0.1142(3) 0.0543(11) Uani 1 1 d . A .
C3 C 0.1376(5) 0.1030(4) 0.1810(3) 0.0489(10) Uani 1 1 d . A .
Fe2 Fe 0.4298(2) 0.23875(15) 0.06783(9) 0.0272(3) Uani 0.609(4) 1 d PU A 1
O4 O 0.2415(6) 0.2667(6) -0.0998(5) 0.0378(12) Uani 0.609(4) 1 d PU A 1
O5 O 0.3203(8) -0.0457(5) 0.0313(4) 0.0664(16) Uani 0.609(4) 1 d PU A 1
O6 O 0.7328(7) 0.3411(6) 0.0112(4) 0.0639(16) Uani 0.609(4) 1 d PU A 1
C4 C 0.3134(9) 0.2552(8) -0.0329(6) 0.0292(14) Uani 0.609(4) 1 d PU A 1
C5 C 0.3628(10) 0.0654(6) 0.0436(4) 0.0464(15) Uani 0.609(4) 1 d PU A 1
C6 C 0.6177(9) 0.2965(7) 0.0337(5) 0.0457(15) Uani 0.609(4) 1 d PU A 1
C7 C 0.6399(5) 0.4697(4) 0.2079(3) 0.0457(9) Uani 0.609(4) 1 d PU A 1
H7A H 0.7272 0.4880 0.1773 0.055 Uiso 0.609(4) 1 calc PR A 1
H7B H 0.6633 0.5514 0.2450 0.055 Uiso 0.609(4) 1 calc PR A 1
C8 C 0.6388(6) 0.3628(5) 0.2684(4) 0.0299(11) Uani 0.609(4) 1 d PU A 1
H8A H 0.6137 0.3823 0.3250 0.036 Uiso 0.609(4) 1 calc PR A 1
C9 C 0.7945(7) 0.3462(6) 0.2865(4) 0.0372(12) Uani 0.609(4) 1 d PU A 1
H9A H 0.8264 0.3400 0.2305 0.045 Uiso 0.609(4) 1 calc PR A 1
H9B H 0.7796 0.2640 0.3133 0.045 Uiso 0.609(4) 1 calc PR A 1
C10 C 0.9258(15) 0.4644(12) 0.3493(10) 0.050(3) Uani 0.609(4) 1 d PU A 1
H10A H 1.0247 0.4528 0.3602 0.075 Uiso 0.609(4) 1 calc PR A 1
H10B H 0.8947 0.4696 0.4050 0.075 Uiso 0.609(4) 1 calc PR A 1
H10C H 0.9412 0.5456 0.3224 0.075 Uiso 0.609(4) 1 calc PR A 1
Fe2' Fe 0.3643(4) 0.2186(2) 0.05032(19) 0.0389(5) Uani 0.391(4) 1 d PU A 2
O4' O 0.1878(18) 0.2844(14) -0.0988(10) 0.080(4) Uani 0.391(4) 1 d PU A 2
O5' O 0.1547(11) -0.0605(7) 0.0135(5) 0.055(2) Uani 0.391(4) 1 d PU A 2
O6' O 0.6427(15) 0.2269(15) -0.0132(9) 0.103(4) Uani 0.391(4) 1 d PU A 2
C4' C 0.262(2) 0.2592(18) -0.0441(15) 0.053(4) Uani 0.391(4) 1 d PU A 2
C5' C 0.2379(14) 0.0462(9) 0.0266(7) 0.043(2) Uani 0.391(4) 1 d PU A 2
C6' C 0.5320(17) 0.2233(15) 0.0105(9) 0.064(3) Uani 0.391(4) 1 d PU A 2
C7' C 0.6399(5) 0.4697(4) 0.2079(3) 0.0457(9) Uani 0.391(4) 1 d PU A 2
H7'A H 0.7320 0.5318 0.1875 0.055 Uiso 0.391(4) 1 calc PR A 2
H7'B H 0.6356 0.5095 0.2641 0.055 Uiso 0.391(4) 1 calc PR A 2
C8' C 0.6519(11) 0.3305(10) 0.2198(8) 0.0392(17) Uani 0.391(4) 1 d PU A 2
H8'A H 0.7195 0.3152 0.1829 0.047 Uiso 0.391(4) 1 calc PR A 2
C9' C 0.7189(12) 0.3378(10) 0.3167(7) 0.0400(18) Uani 0.391(4) 1 d PU A 2
H9'A H 0.7055 0.2493 0.3324 0.048 Uiso 0.391(4) 1 calc PR A 2
H9'B H 0.6626 0.3710 0.3514 0.048 Uiso 0.391(4) 1 calc PR A 2
C10' C 0.895(3) 0.431(2) 0.3369(16) 0.052(4) Uani 0.391(4) 1 d PU A 2
H10D H 0.9402 0.4368 0.3998 0.078 Uiso 0.391(4) 1 calc PR A 2
H10E H 0.9070 0.5179 0.3213 0.078 Uiso 0.391(4) 1 calc PR A 2
H10F H 0.9498 0.3966 0.3028 0.078 Uiso 0.391(4) 1 calc PR A 2
O7 O 0.7384(5) 1.0485(4) 0.1686(2) 0.0702(11) Uani 1 1 d . . .
O8 O 0.9434(4) 0.7987(3) 0.32690(19) 0.0451(6) Uani 1 1 d . . .
O9 O 0.9700(3) 1.1523(3) 0.4558(2) 0.0504(7) Uani 1 1 d . . .
O10 O 0.7659(3) 0.9292(3) 0.60381(17) 0.0431(6) Uani 1 1 d . . .
O11 O 0.6866(4) 0.5775(3) 0.45466(19) 0.0526(8) Uani 1 1 d . . .
O12 O 0.2636(4) 0.6640(3) 0.4787(3) 0.0626(9) Uani 1 1 d . . .
C11 C 0.7362(6) 1.0027(4) 0.2332(3) 0.0458(9) Uani 1 1 d . . .
C12 C 0.8633(5) 0.8509(3) 0.3287(2) 0.0363(7) Uani 1 1 d . . .
C13 C 0.8775(4) 1.0654(4) 0.4081(2) 0.0360(7) Uani 1 1 d . . .
C14 C 0.6891(4) 0.8742(3) 0.5373(2) 0.0310(7) Uani 1 1 d . . .
C15 C 0.6429(5) 0.6584(3) 0.4479(2) 0.0379(8) Uani 1 1 d . . .
C16 C 0.3831(5) 0.7069(4) 0.4611(3) 0.0419(9) Uani 1 1 d . . .
C17 C 0.3614(4) 0.8833(4) 0.2966(3) 0.0411(8) Uani 1 1 d . . .
H17A H 0.2692 0.8418 0.3233 0.049 Uiso 1 1 calc R . .
H17B H 0.3448 0.9511 0.2617 0.049 Uiso 1 1 calc R . .
C18 C 0.3712(5) 0.7777(4) 0.2347(3) 0.0444(9) Uani 1 1 d . . .
H18A H 0.3975 0.8171 0.1801 0.053 Uiso 1 1 calc R . .
C19 C 0.2215(5) 0.6527(4) 0.2080(3) 0.0526(10) Uani 1 1 d . . .
H19A H 0.2419 0.5896 0.1723 0.063 Uiso 1 1 calc R . .
H19B H 0.1930 0.6130 0.2615 0.063 Uiso 1 1 calc R . .
C20 C 0.0846(5) 0.6749(5) 0.1562(3) 0.0534(11) Uani 1 1 d . . .
H20A H -0.0089 0.5911 0.1410 0.080 Uiso 1 1 calc R . .
H20B H 0.1108 0.7119 0.1023 0.080 Uiso 1 1 calc R . .
H20C H 0.0625 0.7362 0.1915 0.080 Uiso 1 1 calc R . .


_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
Fe1 C3 1.789(4) . ?
Fe1 C2 1.795(5) . ?
Fe1 C1 1.798(4) . ?
Fe1 S2 2.2380(12) . ?
Fe1 S1 2.2391(9) . ?
Fe1 Fe2' 2.425(2) . ?
Fe1 Fe2 2.5467(15) . ?
Fe3 C11 1.798(4) . ?
Fe3 C13 1.798(4) . ?
Fe3 C12 1.808(4) . ?
Fe3 S4 2.2213(10) . ?
Fe3 S3 2.2481(10) . ?
Fe3 Fe4 2.5054(7) . ?
Fe4 C14 1.792(3) . ?
Fe4 C15 1.798(4) . ?
Fe4 C16 1.806(4) . ?
Fe4 S3 2.2457(9) . ?
Fe4 S4 2.2571(10) . ?
S1 C7 1.835(4) . ?
S1 Fe2 2.1976(15) . ?
S1 Fe2' 2.351(3) . ?
S2 C8' 1.695(10) . ?
S2 C8 1.933(6) . ?
S2 Fe2 2.1635(18) . ?
S2 Fe2' 2.457(4) . ?
S3 C17 1.837(4) . ?
S4 C18 1.818(4) . ?
O1 C1 1.138(5) . ?
O2 C2 1.146(6) . ?
O3 C3 1.138(5) . ?
Fe2 C5 1.786(7) . ?
Fe2 C4 1.796(9) . ?
Fe2 C6 1.827(7) . ?
O4 C4 1.171(12) . ?
O5 C5 1.141(8) . ?
O6 C6 1.134(9) . ?
C7 C8 1.541(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.534(8) . ?
C8 H8A 1.0000 . ?
C9 C10 1.548(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Fe2' C4' 1.78(2) . ?
Fe2' C5' 1.797(10) . ?
Fe2' C6' 1.801(13) . ?
O4' C4' 1.11(2) . ?
O5' C5' 1.121(12) . ?
O6' C6' 1.166(16) . ?
C8' C9' 1.509(15) . ?
C8' H8'A 1.0000 . ?
C9' C10' 1.53(2) . ?
C9' H9'A 0.9900 . ?
C9' H9'B 0.9900 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
O7 C11 1.142(5) . ?
O8 C12 1.132(5) . ?
O9 C13 1.137(5) . ?
O10 C14 1.140(4) . ?
O11 C15 1.136(4) . ?
O12 C16 1.132(5) . ?
C17 C18 1.552(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.513(6) . ?
C18 H18A 1.0000 . ?
C19 C20 1.503(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
C3 Fe1 C2 92.7(2) . . ?
C3 Fe1 C1 99.90(19) . . ?
C2 Fe1 C1 98.3(2) . . ?
C3 Fe1 S2 89.31(16) . . ?
C2 Fe1 S2 159.04(17) . . ?
C1 Fe1 S2 101.88(14) . . ?
C3 Fe1 S1 157.03(15) . . ?
C2 Fe1 S1 89.76(14) . . ?
C1 Fe1 S1 102.33(14) . . ?
S2 Fe1 S1 80.57(4) . . ?
C3 Fe1 Fe2' 96.64(16) . . ?
C2 Fe1 Fe2' 95.61(19) . . ?
C1 Fe1 Fe2' 157.77(16) . . ?
S2 Fe1 Fe2' 63.44(10) . . ?
S1 Fe1 Fe2' 60.39(6) . . ?
C3 Fe1 Fe2 103.36(16) . . ?
C2 Fe1 Fe2 106.10(16) . . ?
C1 Fe1 Fe2 145.12(15) . . ?
S2 Fe1 Fe2 53.29(5) . . ?
S1 Fe1 Fe2 54.21(4) . . ?
Fe2' Fe1 Fe2 12.97(6) . . ?
C11 Fe3 C13 99.00(19) . . ?
C11 Fe3 C12 100.03(18) . . ?
C13 Fe3 C12 93.07(17) . . ?
C11 Fe3 S4 100.80(15) . . ?
C13 Fe3 S4 159.59(12) . . ?
C12 Fe3 S4 88.34(12) . . ?
C11 Fe3 S3 104.39(14) . . ?
C13 Fe3 S3 89.35(12) . . ?
C12 Fe3 S3 154.76(12) . . ?
S4 Fe3 S3 81.00(4) . . ?
C11 Fe3 Fe4 149.84(16) . . ?
C13 Fe3 Fe4 103.08(12) . . ?
C12 Fe3 Fe4 99.03(12) . . ?
S4 Fe3 Fe4 56.66(3) . . ?
S3 Fe3 Fe4 56.07(3) . . ?
C14 Fe4 C15 92.45(16) . . ?
C14 Fe4 C16 99.20(17) . . ?
C15 Fe4 C16 100.42(18) . . ?
C14 Fe4 S3 92.27(11) . . ?
C15 Fe4 S3 160.98(13) . . ?
C16 Fe4 S3 96.99(12) . . ?
C14 Fe4 S4 154.04(12) . . ?
C15 Fe4 S4 87.49(11) . . ?
C16 Fe4 S4 106.34(14) . . ?
S3 Fe4 S4 80.28(3) . . ?
C14 Fe4 Fe3 99.94(11) . . ?
C15 Fe4 Fe3 104.85(13) . . ?
C16 Fe4 Fe3 147.39(12) . . ?
S3 Fe4 Fe3 56.16(3) . . ?
S4 Fe4 Fe3 55.31(3) . . ?
C7 S1 Fe2 97.97(15) . . ?
C7 S1 Fe1 103.95(13) . . ?
Fe2 S1 Fe1 70.05(5) . . ?
C7 S1 Fe2' 111.28(17) . . ?
Fe2 S1 Fe2' 13.98(6) . . ?
Fe1 S1 Fe2' 63.73(6) . . ?
C8' S2 C8 27.2(4) . . ?
C8' S2 Fe2 88.1(4) . . ?
C8 S2 Fe2 106.66(18) . . ?
C8' S2 Fe1 112.4(3) . . ?
C8 S2 Fe1 99.47(16) . . ?
Fe2 S2 Fe1 70.68(5) . . ?
C8' S2 Fe2' 99.4(4) . . ?
C8 S2 Fe2' 115.53(18) . . ?
Fe2 S2 Fe2' 12.29(5) . . ?
Fe1 S2 Fe2' 61.99(8) . . ?
C17 S3 Fe4 100.67(12) . . ?
C17 S3 Fe3 104.91(14) . . ?
Fe4 S3 Fe3 67.77(3) . . ?
C18 S4 Fe3 102.39(13) . . ?
C18 S4 Fe4 106.74(15) . . ?
Fe3 S4 Fe4 68.03(3) . . ?
O1 C1 Fe1 179.7(5) . . ?
O2 C2 Fe1 179.0(5) . . ?
O3 C3 Fe1 178.9(5) . . ?
C5 Fe2 C4 94.0(4) . . ?
C5 Fe2 C6 100.4(3) . . ?
C4 Fe2 C6 96.8(4) . . ?
C5 Fe2 S2 85.2(2) . . ?
C4 Fe2 S2 154.6(3) . . ?
C6 Fe2 S2 108.3(2) . . ?
C5 Fe2 S1 161.1(3) . . ?
C4 Fe2 S1 90.2(3) . . ?
C6 Fe2 S1 97.4(2) . . ?
S2 Fe2 S1 83.18(6) . . ?
C5 Fe2 Fe1 105.4(2) . . ?
C4 Fe2 Fe1 100.2(3) . . ?
C6 Fe2 Fe1 147.9(2) . . ?
S2 Fe2 Fe1 56.03(4) . . ?
S1 Fe2 Fe1 55.74(4) . . ?
O4 C4 Fe2 177.8(7) . . ?
O5 C5 Fe2 177.6(6) . . ?
O6 C6 Fe2 174.7(7) . . ?
C8 C7 S1 115.4(3) . . ?
C8 C7 H7A 108.4 . . ?
S1 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
S1 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C9 C8 C7 112.9(5) . . ?
C9 C8 S2 108.8(4) . . ?
C7 C8 S2 104.5(4) . . ?
C9 C8 H8A 110.2 . . ?
C7 C8 H8A 110.2 . . ?
S2 C8 H8A 110.2 . . ?
C8 C9 C10 110.2(7) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4' Fe2' C5' 93.3(7) . . ?
C4' Fe2' C6' 99.4(8) . . ?
C5' Fe2' C6' 100.3(6) . . ?
C4' Fe2' S1 92.5(6) . . ?
C5' Fe2' S1 154.4(3) . . ?
C6' Fe2' S1 103.2(5) . . ?
C4' Fe2' Fe1 108.0(7) . . ?
C5' Fe2' Fe1 98.7(3) . . ?
C6' Fe2' Fe1 145.5(5) . . ?
S1 Fe2' Fe1 55.89(6) . . ?
C4' Fe2' S2 161.9(7) . . ?
C5' Fe2' S2 94.1(4) . . ?
C6' Fe2' S2 95.5(5) . . ?
S1 Fe2' S2 74.00(9) . . ?
Fe1 Fe2' S2 54.57(6) . . ?
O4' C4' Fe2' 174(2) . . ?
O5' C5' Fe2' 177.1(10) . . ?
O6' C6' Fe2' 178.3(14) . . ?
C9' C8' S2 102.7(7) . . ?
C9' C8' H8'A 112.1 . . ?
S2 C8' H8'A 112.1 . . ?
C8' C9' C10' 108.4(12) . . ?
C8' C9' H9'A 110.0 . . ?
C10' C9' H9'A 110.0 . . ?
C8' C9' H9'B 110.0 . . ?
C10' C9' H9'B 110.0 . . ?
H9'A C9' H9'B 108.4 . . ?
C9' C10' H10D 109.5 . . ?
C9' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C9' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
O7 C11 Fe3 178.9(5) . . ?
O8 C12 Fe3 177.3(3) . . ?
O9 C13 Fe3 179.3(3) . . ?
O10 C14 Fe4 178.2(3) . . ?
O11 C15 Fe4 177.8(3) . . ?
O12 C16 Fe4 176.3(4) . . ?
C18 C17 S3 112.1(3) . . ?
C18 C17 H17A 109.2 . . ?
S3 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
S3 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 115.1(4) . . ?
C19 C18 S4 107.8(3) . . ?
C17 C18 S4 109.9(3) . . ?
C19 C18 H18A 108.0 . . ?
C17 C18 H18A 108.0 . . ?
S4 C18 H18A 108.0 . . ?
C20 C19 C18 113.0(4) . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
C11 Fe3 Fe4 C14 -141.9(3) . . . . ?
C13 Fe3 Fe4 C14 -5.85(16) . . . . ?
C12 Fe3 Fe4 C14 89.46(16) . . . . ?
S4 Fe3 Fe4 C14 171.44(11) . . . . ?
S3 Fe3 Fe4 C14 -86.03(11) . . . . ?
C11 Fe3 Fe4 C15 122.9(3) . . . . ?
C13 Fe3 Fe4 C15 -101.09(17) . . . . ?
C12 Fe3 Fe4 C15 -5.78(17) . . . . ?
S4 Fe3 Fe4 C15 76.20(13) . . . . ?
S3 Fe3 Fe4 C15 178.73(13) . . . . ?
C11 Fe3 Fe4 C16 -16.7(4) . . . . ?
C13 Fe3 Fe4 C16 119.3(3) . . . . ?
C12 Fe3 Fe4 C16 -145.4(3) . . . . ?
S4 Fe3 Fe4 C16 -63.4(2) . . . . ?
S3 Fe3 Fe4 C16 39.1(2) . . . . ?
C11 Fe3 Fe4 S3 -55.8(3) . . . . ?
C13 Fe3 Fe4 S3 80.19(12) . . . . ?
C12 Fe3 Fe4 S3 175.50(12) . . . . ?
S4 Fe3 Fe4 S3 -102.53(4) . . . . ?
C11 Fe3 Fe4 S4 46.7(3) . . . . ?
C13 Fe3 Fe4 S4 -177.28(12) . . . . ?
C12 Fe3 Fe4 S4 -81.97(12) . . . . ?
S3 Fe3 Fe4 S4 102.53(4) . . . . ?
C3 Fe1 S1 C7 -107.4(4) . . . . ?
C2 Fe1 S1 C7 156.3(2) . . . . ?
C1 Fe1 S1 C7 57.8(2) . . . . ?
S2 Fe1 S1 C7 -42.39(16) . . . . ?
Fe2' Fe1 S1 C7 -107.12(18) . . . . ?
Fe2 Fe1 S1 C7 -93.54(16) . . . . ?
C3 Fe1 S1 Fe2 -13.8(4) . . . . ?
C2 Fe1 S1 Fe2 -110.17(17) . . . . ?
C1 Fe1 S1 Fe2 151.36(14) . . . . ?
S2 Fe1 S1 Fe2 51.15(6) . . . . ?
Fe2' Fe1 S1 Fe2 -13.57(9) . . . . ?
C3 Fe1 S1 Fe2' -0.2(4) . . . . ?
C2 Fe1 S1 Fe2' -96.6(2) . . . . ?
C1 Fe1 S1 Fe2' 164.94(17) . . . . ?
S2 Fe1 S1 Fe2' 64.73(11) . . . . ?
Fe2 Fe1 S1 Fe2' 13.57(9) . . . . ?
C3 Fe1 S2 C8' -173.3(5) . . . . ?
C2 Fe1 S2 C8' 91.0(6) . . . . ?
C1 Fe1 S2 C8' -73.3(5) . . . . ?
S1 Fe1 S2 C8' 27.4(4) . . . . ?
Fe2' Fe1 S2 C8' 88.9(4) . . . . ?
Fe2 Fe1 S2 C8' 79.4(4) . . . . ?
C3 Fe1 S2 C8 -148.3(2) . . . . ?
C2 Fe1 S2 C8 116.0(5) . . . . ?
C1 Fe1 S2 C8 -48.3(2) . . . . ?
S1 Fe1 S2 C8 52.45(19) . . . . ?
Fe2' Fe1 S2 C8 114.0(2) . . . . ?
Fe2 Fe1 S2 C8 104.45(19) . . . . ?
C3 Fe1 S2 Fe2 107.29(14) . . . . ?
C2 Fe1 S2 Fe2 11.5(4) . . . . ?
C1 Fe1 S2 Fe2 -152.74(14) . . . . ?
S1 Fe1 S2 Fe2 -52.00(6) . . . . ?
Fe2' Fe1 S2 Fe2 9.51(7) . . . . ?
C3 Fe1 S2 Fe2' 97.78(15) . . . . ?
C2 Fe1 S2 Fe2' 2.0(4) . . . . ?
C1 Fe1 S2 Fe2' -162.25(15) . . . . ?
S1 Fe1 S2 Fe2' -61.51(7) . . . . ?
Fe2 Fe1 S2 Fe2' -9.51(7) . . . . ?
C14 Fe4 S3 C17 -157.66(18) . . . . ?
C15 Fe4 S3 C17 98.1(4) . . . . ?
C16 Fe4 S3 C17 -58.1(2) . . . . ?
S4 Fe4 S3 C17 47.36(15) . . . . ?
Fe3 Fe4 S3 C17 101.88(15) . . . . ?
C14 Fe4 S3 Fe3 100.46(11) . . . . ?
C15 Fe4 S3 Fe3 -3.8(4) . . . . ?
C16 Fe4 S3 Fe3 -159.98(14) . . . . ?
S4 Fe4 S3 Fe3 -54.52(3) . . . . ?
C11 Fe3 S3 C17 58.95(19) . . . . ?
C13 Fe3 S3 C17 158.08(17) . . . . ?
C12 Fe3 S3 C17 -106.1(3) . . . . ?
S4 Fe3 S3 C17 -39.97(13) . . . . ?
Fe4 Fe3 S3 C17 -95.63(13) . . . . ?
C11 Fe3 S3 Fe4 154.59(15) . . . . ?
C13 Fe3 S3 Fe4 -106.29(12) . . . . ?
C12 Fe3 S3 Fe4 -10.5(3) . . . . ?
S4 Fe3 S3 Fe4 55.66(3) . . . . ?
C11 Fe3 S4 C18 -54.9(2) . . . . ?
C13 Fe3 S4 C18 110.9(4) . . . . ?
C12 Fe3 S4 C18 -154.79(19) . . . . ?
S3 Fe3 S4 C18 48.17(15) . . . . ?
Fe4 Fe3 S4 C18 103.26(15) . . . . ?
C11 Fe3 S4 Fe4 -158.15(14) . . . . ?
C13 Fe3 S4 Fe4 7.6(3) . . . . ?
C12 Fe3 S4 Fe4 101.95(11) . . . . ?
S3 Fe3 S4 Fe4 -55.09(3) . . . . ?
C14 Fe4 S4 C18 -116.5(3) . . . . ?
C15 Fe4 S4 C18 153.07(19) . . . . ?
C16 Fe4 S4 C18 52.94(19) . . . . ?
S3 Fe4 S4 C18 -41.56(14) . . . . ?
Fe3 Fe4 S4 C18 -96.91(14) . . . . ?
C14 Fe4 S4 Fe3 -19.6(3) . . . . ?
C15 Fe4 S4 Fe3 -110.02(13) . . . . ?
C16 Fe4 S4 Fe3 149.85(13) . . . . ?
S3 Fe4 S4 Fe3 55.35(3) . . . . ?
C3 Fe1 C1 O1 156(100) . . . . ?
C2 Fe1 C1 O1 -110(100) . . . . ?
S2 Fe1 C1 O1 65(100) . . . . ?
S1 Fe1 C1 O1 -18(100) . . . . ?
Fe2' Fe1 C1 O1 19(100) . . . . ?
Fe2 Fe1 C1 O1 25(100) . . . . ?
C3 Fe1 C2 O2 116(29) . . . . ?
C1 Fe1 C2 O2 15(29) . . . . ?
S2 Fe1 C2 O2 -149(28) . . . . ?
S1 Fe1 C2 O2 -87(29) . . . . ?
Fe2' Fe1 C2 O2 -147(29) . . . . ?
Fe2 Fe1 C2 O2 -140(29) . . . . ?
C2 Fe1 C3 O3 100(25) . . . . ?
C1 Fe1 C3 O3 -161(25) . . . . ?
S2 Fe1 C3 O3 -59(25) . . . . ?
S1 Fe1 C3 O3 4(26) . . . . ?
Fe2' Fe1 C3 O3 4(26) . . . . ?
Fe2 Fe1 C3 O3 -7(26) . . . . ?
C8' S2 Fe2 C5 133.2(4) . . . . ?
C8 S2 Fe2 C5 153.4(3) . . . . ?
Fe1 S2 Fe2 C5 -112.2(3) . . . . ?
Fe2' S2 Fe2 C5 -68.9(5) . . . . ?
C8' S2 Fe2 C4 -137.5(7) . . . . ?
C8 S2 Fe2 C4 -117.3(7) . . . . ?
Fe1 S2 Fe2 C4 -22.9(7) . . . . ?
Fe2' S2 Fe2 C4 20.3(7) . . . . ?
C8' S2 Fe2 C6 33.9(4) . . . . ?
C8 S2 Fe2 C6 54.1(3) . . . . ?
Fe1 S2 Fe2 C6 148.5(2) . . . . ?
Fe2' S2 Fe2 C6 -168.3(5) . . . . ?
C8' S2 Fe2 S1 -61.7(3) . . . . ?
C8 S2 Fe2 S1 -41.51(18) . . . . ?
Fe1 S2 Fe2 S1 52.91(5) . . . . ?
Fe2' S2 Fe2 S1 96.2(4) . . . . ?
C8' S2 Fe2 Fe1 -114.6(4) . . . . ?
C8 S2 Fe2 Fe1 -94.42(18) . . . . ?
Fe2' S2 Fe2 Fe1 43.3(4) . . . . ?
C7 S1 Fe2 C5 101.2(8) . . . . ?
Fe1 S1 Fe2 C5 -0.8(8) . . . . ?
Fe2' S1 Fe2 C5 -61.4(9) . . . . ?
C7 S1 Fe2 C4 -155.7(3) . . . . ?
Fe1 S1 Fe2 C4 102.3(3) . . . . ?
Fe2' S1 Fe2 C4 41.7(4) . . . . ?
C7 S1 Fe2 C6 -58.8(3) . . . . ?
Fe1 S1 Fe2 C6 -160.8(2) . . . . ?
Fe2' S1 Fe2 C6 138.6(5) . . . . ?
C7 S1 Fe2 S2 48.84(15) . . . . ?
Fe1 S1 Fe2 S2 -53.17(5) . . . . ?
Fe2' S1 Fe2 S2 -113.7(4) . . . . ?
C7 S1 Fe2 Fe1 102.02(14) . . . . ?
Fe2' S1 Fe2 Fe1 -60.6(4) . . . . ?
C3 Fe1 Fe2 C5 -5.8(3) . . . . ?
C2 Fe1 Fe2 C5 -102.6(3) . . . . ?
C1 Fe1 Fe2 C5 124.7(3) . . . . ?
S2 Fe1 Fe2 C5 73.1(3) . . . . ?
S1 Fe1 Fe2 C5 179.7(3) . . . . ?
Fe2' Fe1 Fe2 C5 -65.7(4) . . . . ?
C3 Fe1 Fe2 C4 91.3(3) . . . . ?
C2 Fe1 Fe2 C4 -5.5(3) . . . . ?
C1 Fe1 Fe2 C4 -138.1(4) . . . . ?
S2 Fe1 Fe2 C4 170.2(3) . . . . ?
S1 Fe1 Fe2 C4 -83.2(3) . . . . ?
Fe2' Fe1 Fe2 C4 31.4(4) . . . . ?
C3 Fe1 Fe2 C6 -147.8(5) . . . . ?
C2 Fe1 Fe2 C6 115.4(5) . . . . ?
C1 Fe1 Fe2 C6 -17.3(5) . . . . ?
S2 Fe1 Fe2 C6 -68.9(4) . . . . ?
S1 Fe1 Fe2 C6 37.7(4) . . . . ?
Fe2' Fe1 Fe2 C6 152.3(6) . . . . ?
C3 Fe1 Fe2 S2 -78.90(15) . . . . ?
C2 Fe1 Fe2 S2 -175.73(16) . . . . ?
C1 Fe1 Fe2 S2 51.6(2) . . . . ?
S1 Fe1 Fe2 S2 106.60(7) . . . . ?
Fe2' Fe1 Fe2 S2 -138.8(4) . . . . ?
C3 Fe1 Fe2 S1 174.51(14) . . . . ?
C2 Fe1 Fe2 S1 77.68(16) . . . . ?
C1 Fe1 Fe2 S1 -55.0(2) . . . . ?
S2 Fe1 Fe2 S1 -106.60(7) . . . . ?
Fe2' Fe1 Fe2 S1 114.6(4) . . . . ?
C5 Fe2 C4 O4 -92(20) . . . . ?
C6 Fe2 C4 O4 9(20) . . . . ?
S2 Fe2 C4 O4 -179(100) . . . . ?
S1 Fe2 C4 O4 107(20) . . . . ?
Fe1 Fe2 C4 O4 162(20) . . . . ?
C4 Fe2 C5 O5 -145(18) . . . . ?
C6 Fe2 C5 O5 117(18) . . . . ?
S2 Fe2 C5 O5 10(18) . . . . ?
S1 Fe2 C5 O5 -42(19) . . . . ?
Fe1 Fe2 C5 O5 -43(18) . . . . ?
C5 Fe2 C6 O6 152(8) . . . . ?
C4 Fe2 C6 O6 57(8) . . . . ?
S2 Fe2 C6 O6 -120(8) . . . . ?
S1 Fe2 C6 O6 -35(8) . . . . ?
Fe1 Fe2 C6 O6 -65(8) . . . . ?
Fe2 S1 C7 C8 -52.2(4) . . . . ?
Fe1 S1 C7 C8 19.1(4) . . . . ?
Fe2' S1 C7 C8 -47.8(4) . . . . ?
S1 C7 C8 C9 139.5(4) . . . . ?
S1 C7 C8 S2 21.4(4) . . . . ?
C8' S2 C8 C9 -52.7(8) . . . . ?
Fe2 S2 C8 C9 -101.5(4) . . . . ?
Fe1 S2 C8 C9 -174.0(4) . . . . ?
Fe2' S2 C8 C9 -110.6(4) . . . . ?
C8' S2 C8 C7 68.2(8) . . . . ?
Fe2 S2 C8 C7 19.4(4) . . . . ?
Fe1 S2 C8 C7 -53.2(3) . . . . ?
Fe2' S2 C8 C7 10.2(4) . . . . ?
C7 C8 C9 C10 72.6(9) . . . . ?
S2 C8 C9 C10 -171.9(7) . . . . ?
C7 S1 Fe2' C4' -154.4(7) . . . . ?
Fe2 S1 Fe2' C4' -135.9(8) . . . . ?
Fe1 S1 Fe2' C4' 110.1(6) . . . . ?
C7 S1 Fe2' C5' 102.4(10) . . . . ?
Fe2 S1 Fe2' C5' 121.0(11) . . . . ?
Fe1 S1 Fe2' C5' 6.9(10) . . . . ?
C7 S1 Fe2' C6' -54.1(6) . . . . ?
Fe2 S1 Fe2' C6' -35.6(6) . . . . ?
Fe1 S1 Fe2' C6' -149.7(5) . . . . ?
C7 S1 Fe2' Fe1 95.53(16) . . . . ?
Fe2 S1 Fe2' Fe1 114.1(4) . . . . ?
C7 S1 Fe2' S2 37.82(16) . . . . ?
Fe2 S1 Fe2' S2 56.4(4) . . . . ?
Fe1 S1 Fe2' S2 -57.71(5) . . . . ?
C3 Fe1 Fe2' C4' 99.3(6) . . . . ?
C2 Fe1 Fe2' C4' 5.9(6) . . . . ?
C1 Fe1 Fe2' C4' -122.8(7) . . . . ?
S2 Fe1 Fe2' C4' -174.8(6) . . . . ?
S1 Fe1 Fe2' C4' -80.6(6) . . . . ?
Fe2 Fe1 Fe2' C4' -138.6(7) . . . . ?
C3 Fe1 Fe2' C5' 2.9(4) . . . . ?
C2 Fe1 Fe2' C5' -90.5(4) . . . . ?
C1 Fe1 Fe2' C5' 140.9(5) . . . . ?
S2 Fe1 Fe2' C5' 88.8(4) . . . . ?
S1 Fe1 Fe2' C5' -177.0(4) . . . . ?
Fe2 Fe1 Fe2' C5' 125.0(6) . . . . ?
C3 Fe1 Fe2' C6' -119.9(9) . . . . ?
C2 Fe1 Fe2' C6' 146.7(9) . . . . ?
C1 Fe1 Fe2' C6' 18.1(10) . . . . ?
S2 Fe1 Fe2' C6' -34.0(9) . . . . ?
S1 Fe1 Fe2' C6' 60.2(9) . . . . ?
Fe2 Fe1 Fe2' C6' 2.2(9) . . . . ?
C3 Fe1 Fe2' S1 179.91(15) . . . . ?
C2 Fe1 Fe2' S1 86.52(16) . . . . ?
C1 Fe1 Fe2' S1 -42.2(4) . . . . ?
S2 Fe1 Fe2' S1 -94.21(8) . . . . ?
Fe2 Fe1 Fe2' S1 -58.0(3) . . . . ?
C3 Fe1 Fe2' S2 -85.88(15) . . . . ?
C2 Fe1 Fe2' S2 -179.27(15) . . . . ?
C1 Fe1 Fe2' S2 52.1(4) . . . . ?
S1 Fe1 Fe2' S2 94.21(8) . . . . ?
Fe2 Fe1 Fe2' S2 36.2(4) . . . . ?
C8' S2 Fe2' C4' -94.3(18) . . . . ?
C8 S2 Fe2' C4' -71.1(18) . . . . ?
Fe2 S2 Fe2' C4' -116.8(19) . . . . ?
Fe1 S2 Fe2' C4' 16.1(18) . . . . ?
C8' S2 Fe2' C5' 151.8(5) . . . . ?
C8 S2 Fe2' C5' 174.9(4) . . . . ?
Fe2 S2 Fe2' C5' 129.3(6) . . . . ?
Fe1 S2 Fe2' C5' -97.8(3) . . . . ?
C8' S2 Fe2' C6' 51.0(6) . . . . ?
C8 S2 Fe2' C6' 74.2(5) . . . . ?
Fe2 S2 Fe2' C6' 28.5(6) . . . . ?
Fe1 S2 Fe2' C6' 161.4(5) . . . . ?
C8' S2 Fe2' S1 -51.2(4) . . . . ?
C8 S2 Fe2' S1 -28.1(2) . . . . ?
Fe2 S2 Fe2' S1 -73.7(4) . . . . ?
Fe1 S2 Fe2' S1 59.20(6) . . . . ?
C8' S2 Fe2' Fe1 -110.4(4) . . . . ?
C8 S2 Fe2' Fe1 -87.3(2) . . . . ?
Fe2 S2 Fe2' Fe1 -132.9(4) . . . . ?
C5' Fe2' C4' O4' 82(15) . . . . ?
C6' Fe2' C4' O4' -176(15) . . . . ?
S1 Fe2' C4' O4' -73(15) . . . . ?
Fe1 Fe2' C4' O4' -18(15) . . . . ?
S2 Fe2' C4' O4' -32(16) . . . . ?
C4' Fe2' C5' O5' -83(23) . . . . ?
C6' Fe2' C5' O5' 177(100) . . . . ?
S1 Fe2' C5' O5' 20(23) . . . . ?
Fe1 Fe2' C5' O5' 25(23) . . . . ?
S2 Fe2' C5' O5' 80(23) . . . . ?
C4' Fe2' C6' O6' 155(52) . . . . ?
C5' Fe2' C6' O6' -110(52) . . . . ?
S1 Fe2' C6' O6' 60(52) . . . . ?
Fe1 Fe2' C6' O6' 13(52) . . . . ?
S2 Fe2' C6' O6' -14(52) . . . . ?
C8 S2 C8' C9' 44.3(8) . . . . ?
Fe2 S2 C8' C9' 178.1(7) . . . . ?
Fe1 S2 C8' C9' 110.0(6) . . . . ?
Fe2' S2 C8' C9' 173.5(6) . . . . ?
S2 C8' C9' C10' 168.5(12) . . . . ?
C13 Fe3 C11 O7 -175(100) . . . . ?
C12 Fe3 C11 O7 91(21) . . . . ?
S4 Fe3 C11 O7 0(21) . . . . ?
S3 Fe3 C11 O7 -83(21) . . . . ?
Fe4 Fe3 C11 O7 -38(21) . . . . ?
C11 Fe3 C12 O8 -141(8) . . . . ?
C13 Fe3 C12 O8 120(8) . . . . ?
S4 Fe3 C12 O8 -40(8) . . . . ?
S3 Fe3 C12 O8 25(8) . . . . ?
Fe4 Fe3 C12 O8 16(8) . . . . ?
C11 Fe3 C13 O9 128(33) . . . . ?
C12 Fe3 C13 O9 -132(33) . . . . ?
S4 Fe3 C13 O9 -38(33) . . . . ?
S3 Fe3 C13 O9 23(33) . . . . ?
Fe4 Fe3 C13 O9 -32(33) . . . . ?
C15 Fe4 C14 O10 25(11) . . . . ?
C16 Fe4 C14 O10 126(11) . . . . ?
S3 Fe4 C14 O10 -137(11) . . . . ?
S4 Fe4 C14 O10 -64(11) . . . . ?
Fe3 Fe4 C14 O10 -81(11) . . . . ?
C14 Fe4 C15 O11 -151(10) . . . . ?
C16 Fe4 C15 O11 109(10) . . . . ?
S3 Fe4 C15 O11 -47(10) . . . . ?
S4 Fe4 C15 O11 3(10) . . . . ?
Fe3 Fe4 C15 O11 -50(10) . . . . ?
C14 Fe4 C16 O12 78(6) . . . . ?
C15 Fe4 C16 O12 173(6) . . . . ?
S3 Fe4 C16 O12 -15(6) . . . . ?
S4 Fe4 C16 O12 -97(6) . . . . ?
Fe3 Fe4 C16 O12 -47(6) . . . . ?
Fe4 S3 C17 C18 -48.2(3) . . . . ?
Fe3 S3 C17 C18 21.4(3) . . . . ?
S3 C17 C18 C19 138.3(3) . . . . ?
S3 C17 C18 S4 16.5(4) . . . . ?
Fe3 S4 C18 C19 -174.1(3) . . . . ?
Fe4 S4 C18 C19 -103.6(3) . . . . ?
Fe3 S4 C18 C17 -47.9(3) . . . . ?
Fe4 S4 C18 C17 22.6(3) . . . . ?
C17 C18 C19 C20 62.7(5) . . . . ?
S4 C18 C19 C20 -174.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.859
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1502264'
_audit_update_record             
;
2016-09-01 deposited with the CCDC.
2017-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H41 Fe2 O5 P S2'
_chemical_formula_weight         652.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   13.8434(14)
_cell_length_b                   12.6809(14)
_cell_length_c                   17.600(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.580(2)
_cell_angle_gamma                90.00
_cell_volume                     3015.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    10524
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7971
_exptl_absorpt_correction_T_max  0.8706
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            38041
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.53
_reflns_number_total             6919
_reflns_number_gt                6597
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_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)+(0.0324P)²+2.9687P] 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         6919
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0722
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Fe1 Fe 0.080457(17) 0.311034(19) 0.116246(14) 0.01923(6) Uani 1 1 d . . .
Fe2 Fe 0.236288(16) 0.203946(17) 0.135344(13) 0.01332(6) Uani 1 1 d . . .
P1 P 0.34091(3) 0.06672(3) 0.17469(2) 0.01225(8) Uani 1 1 d . . .
S1 S 0.17127(3) 0.26580(3) 0.23508(2) 0.02018(9) Uani 1 1 d . . .
S2 S 0.08371(3) 0.13282(3) 0.10491(2) 0.01649(8) Uani 1 1 d . . .
O1 O -0.11375(12) 0.35692(15) 0.15101(11) 0.0492(4) Uani 1 1 d . . .
O2 O 0.16668(14) 0.52208(12) 0.14316(11) 0.0505(4) Uani 1 1 d . . .
O3 O 0.03243(13) 0.33461(15) -0.05355(9) 0.0468(4) Uani 1 1 d . . .
O4 O 0.37289(10) 0.38206(10) 0.16041(8) 0.0282(3) Uani 1 1 d . . .
O5 O 0.25238(11) 0.19124(11) -0.02652(7) 0.0304(3) Uani 1 1 d . . .
C1 C -0.03886(14) 0.33800(15) 0.13718(12) 0.0294(4) Uani 1 1 d . . .
C2 C 0.13222(15) 0.44050(15) 0.13151(12) 0.0309(4) Uani 1 1 d . . .
C3 C 0.05052(14) 0.32454(16) 0.01267(11) 0.0293(4) Uani 1 1 d . . .
C4 C 0.32236(12) 0.30926(13) 0.15265(9) 0.0187(3) Uani 1 1 d . . .
C5 C 0.24686(12) 0.19443(13) 0.03759(9) 0.0186(3) Uani 1 1 d . . .
C6 C 0.08710(13) 0.16765(14) 0.26040(10) 0.0221(3) Uani 1 1 d . . .
H6A H 0.1183 0.1344 0.3107 0.027 Uiso 1 1 calc R . .
H6B H 0.0255 0.2029 0.2668 0.027 Uiso 1 1 calc R . .
C7 C 0.06187(12) 0.08334(14) 0.19840(9) 0.0202(3) Uani 1 1 d . . .
H7 H 0.1078 0.0227 0.2149 0.024 Uiso 1 1 calc R . .
C8 C -0.04386(13) 0.04201(16) 0.18832(11) 0.0279(4) Uani 1 1 d . . .
H8A H -0.0559 0.0234 0.2401 0.033 Uiso 1 1 calc R . .
H8B H -0.0906 0.0989 0.1665 0.033 Uiso 1 1 calc R . .
C9 C -0.06489(16) -0.05415(18) 0.13531(12) 0.0372(5) Uani 1 1 d . . .
H9A H -0.0578 -0.0350 0.0828 0.056 Uiso 1 1 calc R . .
H9B H -0.1325 -0.0789 0.1332 0.056 Uiso 1 1 calc R . .
H9C H -0.0179 -0.1104 0.1558 0.056 Uiso 1 1 calc R . .
C10 C 0.38745(11) 0.04991(12) 0.28129(8) 0.0151(3) Uani 1 1 d . . .
H10 H 0.4416 -0.0038 0.2889 0.018 Uiso 1 1 calc R . .
C11 C 0.43290(13) 0.15306(13) 0.31898(9) 0.0198(3) Uani 1 1 d . . .
H11A H 0.4853 0.1772 0.2927 0.024 Uiso 1 1 calc R . .
H11B H 0.3812 0.2083 0.3123 0.024 Uiso 1 1 calc R . .
C12 C 0.47708(14) 0.13693(14) 0.40600(10) 0.0242(4) Uani 1 1 d . . .
H12A H 0.5330 0.0867 0.4125 0.029 Uiso 1 1 calc R . .
H12B H 0.5030 0.2049 0.4297 0.029 Uiso 1 1 calc R . .
C13 C 0.39950(14) 0.09452(15) 0.44775(9) 0.0250(4) Uani 1 1 d . . .
H13A H 0.3471 0.1482 0.4461 0.030 Uiso 1 1 calc R . .
H13B H 0.4308 0.0809 0.5030 0.030 Uiso 1 1 calc R . .
C14 C 0.35315(13) -0.00715(15) 0.41004(9) 0.0226(3) Uani 1 1 d . . .
H14A H 0.3007 -0.0307 0.4365 0.027 Uiso 1 1 calc R . .
H14B H 0.4042 -0.0630 0.4164 0.027 Uiso 1 1 calc R . .
C15 C 0.30858(12) 0.00918(14) 0.32317(9) 0.0199(3) Uani 1 1 d . . .
H15A H 0.2536 0.0606 0.3168 0.024 Uiso 1 1 calc R . .
H15B H 0.2815 -0.0584 0.2996 0.024 Uiso 1 1 calc R . .
C16 C 0.28171(11) -0.06264(12) 0.14286(8) 0.0138(3) Uani 1 1 d . . .
H16 H 0.2227 -0.0674 0.1668 0.017 Uiso 1 1 calc R . .
C17 C 0.24101(12) -0.06717(12) 0.05433(9) 0.0163(3) Uani 1 1 d . . .
H17A H 0.1999 -0.0040 0.0375 0.020 Uiso 1 1 calc R . .
H17B H 0.2968 -0.0667 0.0274 0.020 Uiso 1 1 calc R . .
C18 C 0.17861(12) -0.16651(13) 0.03143(10) 0.0202(3) Uani 1 1 d . . .
H18A H 0.1192 -0.1632 0.0541 0.024 Uiso 1 1 calc R . .
H18B H 0.1561 -0.1691 -0.0259 0.024 Uiso 1 1 calc R . .
C19 C 0.23675(13) -0.26643(13) 0.05953(10) 0.0228(3) Uani 1 1 d . . .
H19A H 0.2913 -0.2747 0.0318 0.027 Uiso 1 1 calc R . .
H19B H 0.1927 -0.3285 0.0474 0.027 Uiso 1 1 calc R . .
C20 C 0.27952(13) -0.26156(13) 0.14733(10) 0.0235(3) Uani 1 1 d . . .
H20A H 0.3205 -0.3249 0.1637 0.028 Uiso 1 1 calc R . .
H20B H 0.2248 -0.2614 0.1753 0.028 Uiso 1 1 calc R . .
C21 C 0.34284(12) -0.16241(13) 0.16894(9) 0.0190(3) Uani 1 1 d . . .
H21A H 0.4001 -0.1648 0.1437 0.023 Uiso 1 1 calc R . .
H21B H 0.3686 -0.1603 0.2260 0.023 Uiso 1 1 calc R . .
C22 C 0.45653(11) 0.06468(12) 0.13462(9) 0.0151(3) Uani 1 1 d . . .
H22 H 0.4385 0.0268 0.0837 0.018 Uiso 1 1 calc R . .
C23 C 0.54302(11) 0.00221(14) 0.18468(10) 0.0196(3) Uani 1 1 d . . .
H23A H 0.5647 0.0376 0.2357 0.024 Uiso 1 1 calc R . .
H23B H 0.5200 -0.0695 0.1942 0.024 Uiso 1 1 calc R . .
C24 C 0.63099(12) -0.00618(16) 0.14507(11) 0.0261(4) Uani 1 1 d . . .
H24A H 0.6853 -0.0460 0.1790 0.031 Uiso 1 1 calc R . .
H24B H 0.6106 -0.0451 0.0954 0.031 Uiso 1 1 calc R . .
C25 C 0.66753(12) 0.10288(16) 0.12939(10) 0.0254(4) Uani 1 1 d . . .
H25A H 0.7230 0.0964 0.1024 0.030 Uiso 1 1 calc R . .
H25B H 0.6922 0.1400 0.1793 0.030 Uiso 1 1 calc R . .
C26 C 0.58384(12) 0.16639(15) 0.07912(10) 0.0227(3) Uani 1 1 d . . .
H26A H 0.5638 0.1325 0.0274 0.027 Uiso 1 1 calc R . .
H26B H 0.6080 0.2382 0.0713 0.027 Uiso 1 1 calc R . .
C27 C 0.49374(12) 0.17423(13) 0.11643(10) 0.0188(3) Uani 1 1 d . . .
H27A H 0.4398 0.2121 0.0806 0.023 Uiso 1 1 calc R . .
H27B H 0.5118 0.2155 0.1652 0.023 Uiso 1 1 calc R . .


_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
Fe1 C3 1.787(2) . ?
Fe1 C2 1.788(2) . ?
Fe1 C1 1.8016(19) . ?
Fe1 S1 2.2669(5) . ?
Fe1 S2 2.2700(5) . ?
Fe1 Fe2 2.5090(4) . ?
Fe2 C5 1.7622(17) . ?
Fe2 C4 1.7715(17) . ?
Fe2 S2 2.2514(5) . ?
Fe2 P1 2.2734(5) . ?
Fe2 S1 2.2792(5) . ?
P1 C10 1.8585(15) . ?
P1 C16 1.8645(15) . ?
P1 C22 1.8845(15) . ?
S1 C6 1.8253(18) . ?
S2 C7 1.8465(16) . ?
O1 C1 1.141(2) . ?
O2 C2 1.139(3) . ?
O3 C3 1.145(2) . ?
O4 C4 1.148(2) . ?
O5 C5 1.148(2) . ?
C6 C7 1.513(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.528(2) . ?
C7 H7 1.0000 . ?
C8 C9 1.524(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.534(2) . ?
C10 C11 1.538(2) . ?
C10 H10 1.0000 . ?
C11 C12 1.534(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.525(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.526(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.533(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.536(2) . ?
C16 C17 1.538(2) . ?
C16 H16 1.0000 . ?
C17 C18 1.531(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.525(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.531(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.533(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.539(2) . ?
C22 C23 1.542(2) . ?
C22 H22 1.0000 . ?
C23 C24 1.533(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.518(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.525(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.534(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

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
C3 Fe1 C2 93.53(9) . . ?
C3 Fe1 C1 99.85(9) . . ?
C2 Fe1 C1 98.64(9) . . ?
C3 Fe1 S1 157.52(6) . . ?
C2 Fe1 S1 88.29(7) . . ?
C1 Fe1 S1 102.02(7) . . ?
C3 Fe1 S2 90.59(7) . . ?
C2 Fe1 S2 155.83(7) . . ?
C1 Fe1 S2 104.10(6) . . ?
S1 Fe1 S2 79.138(17) . . ?
C3 Fe1 Fe2 100.96(6) . . ?
C2 Fe1 Fe2 99.91(7) . . ?
C1 Fe1 Fe2 151.06(7) . . ?
S1 Fe1 Fe2 56.739(13) . . ?
S2 Fe1 Fe2 55.943(12) . . ?
C5 Fe2 C4 91.36(7) . . ?
C5 Fe2 S2 90.77(5) . . ?
C4 Fe2 S2 154.69(6) . . ?
C5 Fe2 P1 93.56(6) . . ?
C4 Fe2 P1 99.48(6) . . ?
S2 Fe2 P1 105.560(18) . . ?
C5 Fe2 S1 154.98(6) . . ?
C4 Fe2 S1 88.38(5) . . ?
S2 Fe2 S1 79.266(17) . . ?
P1 Fe2 S1 111.166(17) . . ?
C5 Fe2 Fe1 99.10(6) . . ?
C4 Fe2 Fe1 98.13(5) . . ?
S2 Fe2 Fe1 56.650(14) . . ?
P1 Fe2 Fe1 158.008(15) . . ?
S1 Fe2 Fe1 56.268(14) . . ?
C10 P1 C16 103.61(7) . . ?
C10 P1 C22 103.90(7) . . ?
C16 P1 C22 103.25(7) . . ?
C10 P1 Fe2 116.94(5) . . ?
C16 P1 Fe2 111.89(5) . . ?
C22 P1 Fe2 115.67(5) . . ?
C6 S1 Fe1 98.20(6) . . ?
C6 S1 Fe2 109.48(6) . . ?
Fe1 S1 Fe2 66.993(16) . . ?
C7 S2 Fe2 104.55(5) . . ?
C7 S2 Fe1 104.46(6) . . ?
Fe2 S2 Fe1 67.407(14) . . ?
O1 C1 Fe1 178.7(2) . . ?
O2 C2 Fe1 178.1(2) . . ?
O3 C3 Fe1 178.8(2) . . ?
O4 C4 Fe2 174.91(16) . . ?
O5 C5 Fe2 177.87(16) . . ?
C7 C6 S1 111.41(11) . . ?
C7 C6 H6A 109.3 . . ?
S1 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
S1 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 113.01(14) . . ?
C6 C7 S2 110.22(12) . . ?
C8 C7 S2 110.59(12) . . ?
C6 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
S2 C7 H7 107.6 . . ?
C9 C8 C7 113.32(16) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 110.25(13) . . ?
C15 C10 P1 113.41(10) . . ?
C11 C10 P1 110.93(10) . . ?
C15 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
P1 C10 H10 107.3 . . ?
C12 C11 C10 110.73(13) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 111.01(14) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 111.21(14) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.06(14) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C10 110.54(13) . . ?
C14 C15 H15A 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C21 C16 C17 109.17(12) . . ?
C21 C16 P1 117.23(10) . . ?
C17 C16 P1 112.16(10) . . ?
C21 C16 H16 105.8 . . ?
C17 C16 H16 105.8 . . ?
P1 C16 H16 105.8 . . ?
C18 C17 C16 111.02(13) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 111.76(13) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 110.77(14) . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C21 110.98(14) . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C16 110.71(13) . . ?
C20 C21 H21A 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C27 C22 C23 109.21(12) . . ?
C27 C22 P1 114.55(11) . . ?
C23 C22 P1 114.23(11) . . ?
C27 C22 H22 106.0 . . ?
C23 C22 H22 106.0 . . ?
P1 C22 H22 106.0 . . ?
C24 C23 C22 111.76(13) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 110.40(15) . . ?
C25 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C26 110.20(14) . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 C27 111.81(14) . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 C22 111.76(14) . . ?
C26 C27 H27A 109.3 . . ?
C22 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C22 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?

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
C3 Fe1 Fe2 C5 1.67(9) . . . . ?
C2 Fe1 Fe2 C5 -93.93(9) . . . . ?
C1 Fe1 Fe2 C5 136.94(14) . . . . ?
S1 Fe1 Fe2 C5 -175.25(5) . . . . ?
S2 Fe1 Fe2 C5 84.88(5) . . . . ?
C3 Fe1 Fe2 C4 94.37(9) . . . . ?
C2 Fe1 Fe2 C4 -1.22(9) . . . . ?
C1 Fe1 Fe2 C4 -130.36(14) . . . . ?
S1 Fe1 Fe2 C4 -82.55(5) . . . . ?
S2 Fe1 Fe2 C4 177.59(5) . . . . ?
C3 Fe1 Fe2 S2 -83.21(7) . . . . ?
C2 Fe1 Fe2 S2 -178.81(7) . . . . ?
C1 Fe1 Fe2 S2 52.05(13) . . . . ?
S1 Fe1 Fe2 S2 99.866(19) . . . . ?
C3 Fe1 Fe2 P1 -122.68(8) . . . . ?
C2 Fe1 Fe2 P1 141.72(8) . . . . ?
C1 Fe1 Fe2 P1 12.59(14) . . . . ?
S1 Fe1 Fe2 P1 60.40(4) . . . . ?
S2 Fe1 Fe2 P1 -39.47(4) . . . . ?
C3 Fe1 Fe2 S1 176.92(7) . . . . ?
C2 Fe1 Fe2 S1 81.32(7) . . . . ?
C1 Fe1 Fe2 S1 -47.81(13) . . . . ?
S2 Fe1 Fe2 S1 -99.866(19) . . . . ?
C5 Fe2 P1 C10 166.54(7) . . . . ?
C4 Fe2 P1 C10 74.57(8) . . . . ?
S2 Fe2 P1 C10 -101.67(6) . . . . ?
S1 Fe2 P1 C10 -17.38(6) . . . . ?
Fe1 Fe2 P1 C10 -68.22(7) . . . . ?
C5 Fe2 P1 C16 -74.20(7) . . . . ?
C4 Fe2 P1 C16 -166.18(7) . . . . ?
S2 Fe2 P1 C16 17.58(5) . . . . ?
S1 Fe2 P1 C16 101.87(5) . . . . ?
Fe1 Fe2 P1 C16 51.03(7) . . . . ?
C5 Fe2 P1 C22 43.64(7) . . . . ?
C4 Fe2 P1 C22 -48.34(8) . . . . ?
S2 Fe2 P1 C22 135.43(5) . . . . ?
S1 Fe2 P1 C22 -140.28(5) . . . . ?
Fe1 Fe2 P1 C22 168.87(6) . . . . ?
C3 Fe1 S1 C6 -115.69(19) . . . . ?
C2 Fe1 S1 C6 149.21(8) . . . . ?
C1 Fe1 S1 C6 50.74(9) . . . . ?
S2 Fe1 S1 C6 -51.54(6) . . . . ?
Fe2 Fe1 S1 C6 -107.76(6) . . . . ?
C3 Fe1 S1 Fe2 -7.93(18) . . . . ?
C2 Fe1 S1 Fe2 -103.03(6) . . . . ?
C1 Fe1 S1 Fe2 158.50(7) . . . . ?
S2 Fe1 S1 Fe2 56.214(14) . . . . ?
C5 Fe2 S1 C6 101.95(14) . . . . ?
C4 Fe2 S1 C6 -168.30(8) . . . . ?
S2 Fe2 S1 C6 33.91(6) . . . . ?
P1 Fe2 S1 C6 -68.76(6) . . . . ?
Fe1 Fe2 S1 C6 90.81(6) . . . . ?
C5 Fe2 S1 Fe1 11.15(13) . . . . ?
C4 Fe2 S1 Fe1 100.90(6) . . . . ?
S2 Fe2 S1 Fe1 -56.891(15) . . . . ?
P1 Fe2 S1 Fe1 -159.563(16) . . . . ?
C5 Fe2 S2 C7 159.73(8) . . . . ?
C4 Fe2 S2 C7 -105.46(14) . . . . ?
P1 Fe2 S2 C7 65.83(6) . . . . ?
S1 Fe2 S2 C7 -43.36(6) . . . . ?
Fe1 Fe2 S2 C7 -99.87(6) . . . . ?
C5 Fe2 S2 Fe1 -100.40(5) . . . . ?
C4 Fe2 S2 Fe1 -5.59(13) . . . . ?
P1 Fe2 S2 Fe1 165.695(16) . . . . ?
S1 Fe2 S2 Fe1 56.505(15) . . . . ?
C3 Fe1 S2 C7 -157.14(8) . . . . ?
C2 Fe1 S2 C7 102.87(17) . . . . ?
C1 Fe1 S2 C7 -56.83(9) . . . . ?
S1 Fe1 S2 C7 42.99(6) . . . . ?
Fe2 Fe1 S2 C7 100.01(6) . . . . ?
C3 Fe1 S2 Fe2 102.85(6) . . . . ?
C2 Fe1 S2 Fe2 2.86(17) . . . . ?
C1 Fe1 S2 Fe2 -156.83(7) . . . . ?
S1 Fe1 S2 Fe2 -57.018(14) . . . . ?
C3 Fe1 C1 O1 -107(9) . . . . ?
C2 Fe1 C1 O1 -12(9) . . . . ?
S1 Fe1 C1 O1 78(9) . . . . ?
S2 Fe1 C1 O1 160(9) . . . . ?
Fe2 Fe1 C1 O1 117(9) . . . . ?
C3 Fe1 C2 O2 -156(6) . . . . ?
C1 Fe1 C2 O2 103(6) . . . . ?
S1 Fe1 C2 O2 1(6) . . . . ?
S2 Fe1 C2 O2 -57(6) . . . . ?
Fe2 Fe1 C2 O2 -55(6) . . . . ?
C2 Fe1 C3 O3 17(10) . . . . ?
C1 Fe1 C3 O3 117(10) . . . . ?
S1 Fe1 C3 O3 -77(10) . . . . ?
S2 Fe1 C3 O3 -139(10) . . . . ?
Fe2 Fe1 C3 O3 -84(10) . . . . ?
C5 Fe2 C4 O4 69.9(17) . . . . ?
S2 Fe2 C4 O4 -24.8(18) . . . . ?
P1 Fe2 C4 O4 163.7(17) . . . . ?
S1 Fe2 C4 O4 -85.1(17) . . . . ?
Fe1 Fe2 C4 O4 -29.5(17) . . . . ?
C4 Fe2 C5 O5 -67(4) . . . . ?
S2 Fe2 C5 O5 88(4) . . . . ?
P1 Fe2 C5 O5 -167(4) . . . . ?
S1 Fe2 C5 O5 22(4) . . . . ?
Fe1 Fe2 C5 O5 31(4) . . . . ?
Fe1 S1 C6 C7 54.65(12) . . . . ?
Fe2 S1 C6 C7 -13.76(13) . . . . ?
S1 C6 C7 C8 -145.83(13) . . . . ?
S1 C6 C7 S2 -21.53(15) . . . . ?
Fe2 S2 C7 C6 48.76(12) . . . . ?
Fe1 S2 C7 C6 -21.18(12) . . . . ?
Fe2 S2 C7 C8 174.45(11) . . . . ?
Fe1 S2 C7 C8 104.50(12) . . . . ?
C6 C7 C8 C9 -171.11(16) . . . . ?
S2 C7 C8 C9 64.78(18) . . . . ?
C16 P1 C10 C15 -51.30(13) . . . . ?
C22 P1 C10 C15 -158.92(11) . . . . ?
Fe2 P1 C10 C15 72.29(12) . . . . ?
C16 P1 C10 C11 -176.01(11) . . . . ?
C22 P1 C10 C11 76.36(12) . . . . ?
Fe2 P1 C10 C11 -52.42(12) . . . . ?
C15 C10 C11 C12 57.11(18) . . . . ?
P1 C10 C11 C12 -176.42(12) . . . . ?
C10 C11 C12 C13 -56.35(19) . . . . ?
C11 C12 C13 C14 55.76(19) . . . . ?
C12 C13 C14 C15 -56.08(19) . . . . ?
C13 C14 C15 C10 56.89(19) . . . . ?
C11 C10 C15 C14 -57.29(18) . . . . ?
P1 C10 C15 C14 177.63(12) . . . . ?
C10 P1 C16 C21 -50.37(13) . . . . ?
C22 P1 C16 C21 57.74(13) . . . . ?
Fe2 P1 C16 C21 -177.22(10) . . . . ?
C10 P1 C16 C17 -177.84(10) . . . . ?
C22 P1 C16 C17 -69.73(12) . . . . ?
Fe2 P1 C16 C17 55.32(11) . . . . ?
C21 C16 C17 C18 57.45(16) . . . . ?
P1 C16 C17 C18 -170.90(11) . . . . ?
C16 C17 C18 C19 -56.26(17) . . . . ?
C17 C18 C19 C20 54.65(19) . . . . ?
C18 C19 C20 C21 -55.43(19) . . . . ?
C19 C20 C21 C16 58.07(18) . . . . ?
C17 C16 C21 C20 -58.50(17) . . . . ?
P1 C16 C21 C20 172.60(11) . . . . ?
C10 P1 C22 C27 -100.15(12) . . . . ?
C16 P1 C22 C27 151.95(11) . . . . ?
Fe2 P1 C22 C27 29.40(12) . . . . ?
C10 P1 C22 C23 26.88(13) . . . . ?
C16 P1 C22 C23 -81.02(12) . . . . ?
Fe2 P1 C22 C23 156.43(10) . . . . ?
C27 C22 C23 C24 -56.11(18) . . . . ?
P1 C22 C23 C24 174.15(12) . . . . ?
C22 C23 C24 C25 58.64(18) . . . . ?
C23 C24 C25 C26 -57.60(18) . . . . ?
C24 C25 C26 C27 56.48(19) . . . . ?
C25 C26 C27 C22 -55.49(19) . . . . ?
C23 C22 C27 C26 54.18(17) . . . . ?
P1 C22 C27 C26 -176.26(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.545
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1502265'
_audit_update_record             
;
2016-09-01 deposited with the CCDC.
2017-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H23 Fe2 O5 P S2'
_chemical_formula_weight         634.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.846(2)
_cell_length_b                   11.197(2)
_cell_length_c                   13.562(2)
_cell_angle_alpha                96.013(3)
_cell_angle_beta                 93.089(4)
_cell_angle_gamma                111.076(5)
_cell_volume                     1380.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4940
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7817
_exptl_absorpt_correction_T_max  0.8728
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15297
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4823
_reflns_number_gt                4567
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_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)+(0.0848P)²+6.2727P] 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         4823
_refine_ls_number_parameters     389
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1749
_refine_ls_wR_factor_gt          0.1701
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.000
_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
Fe1 Fe 0.28988(9) 0.70443(8) 0.08498(6) 0.0367(3) Uani 1 1 d D . .
Fe2 Fe 0.43362(7) 0.71323(7) 0.24617(5) 0.0266(2) Uani 1 1 d D A .
P1 P 0.63734(13) 0.77370(11) 0.35163(9) 0.0240(3) Uani 1 1 d . . .
O1 O 0.0868(6) 0.4343(5) 0.0686(5) 0.0694(15) Uani 1 1 d . . .
O2 O 0.2813(7) 0.7638(5) -0.1220(3) 0.0683(15) Uani 1 1 d . . .
O3 O 0.0687(6) 0.8037(5) 0.1535(4) 0.0608(13) Uani 1 1 d . . .
O4 O 0.2693(4) 0.8049(4) 0.3886(3) 0.0382(9) Uani 1 1 d . A .
O5 O 0.2880(5) 0.4477(4) 0.2864(4) 0.0506(11) Uani 1 1 d . A .
C1 C 0.1666(7) 0.5391(7) 0.0730(5) 0.0498(16) Uani 1 1 d . A .
C2 C 0.2840(7) 0.7398(7) -0.0414(5) 0.0502(16) Uani 1 1 d . A .
C3 C 0.1529(7) 0.7636(6) 0.1271(4) 0.0420(14) Uani 1 1 d . A .
C4 C 0.3356(6) 0.7705(5) 0.3337(4) 0.0276(10) Uani 1 1 d . . .
C5 C 0.3495(6) 0.5532(5) 0.2726(4) 0.0346(12) Uani 1 1 d . . .
S1 S 0.4601(2) 0.8898(2) 0.16483(13) 0.0234(5) Uani 0.783(7) 1 d PDU A 1
S2 S 0.4822(2) 0.6449(2) 0.09486(15) 0.0296(5) Uani 0.783(7) 1 d PDU A 1
C6 C 0.6167(7) 0.9078(6) 0.0922(5) 0.0299(14) Uani 0.783(7) 1 d PDU A 1
H6A H 0.6013 0.9419 0.0298 0.036 Uiso 0.783(7) 1 calc PR A 1
H6B H 0.7063 0.9715 0.1308 0.036 Uiso 0.783(7) 1 calc PR A 1
C7 C 0.6393(8) 0.7803(7) 0.0662(5) 0.0422(16) Uani 0.783(7) 1 d PDU A 1
H7A H 0.7262 0.7841 0.1100 0.051 Uiso 0.783(7) 1 calc PR A 1
C8 C 0.6686(9) 0.7523(9) -0.0408(6) 0.055(2) Uani 0.783(7) 1 d PDU A 1
H8A H 0.5905 0.7589 -0.0865 0.067 Uiso 0.783(7) 1 calc PR A 1
H8B H 0.6674 0.6633 -0.0533 0.067 Uiso 0.783(7) 1 calc PR A 1
C9 C 0.8184(10) 0.8490(10) -0.0612(8) 0.065(2) Uani 0.783(7) 1 d PDU A 1
H9A H 0.8346 0.8311 -0.1310 0.097 Uiso 0.783(7) 1 calc PR A 1
H9B H 0.8959 0.8400 -0.0177 0.097 Uiso 0.783(7) 1 calc PR A 1
H9C H 0.8199 0.9372 -0.0480 0.097 Uiso 0.783(7) 1 calc PR A 1
S2' S 0.4896(9) 0.8651(7) 0.1564(6) 0.032(2) Uani 0.217(7) 1 d PDU A 2
S1' S 0.4688(10) 0.6046(10) 0.1097(6) 0.042(2) Uani 0.217(7) 1 d PDU A 2
C6' C 0.627(2) 0.712(2) 0.059(2) 0.047(3) Uani 0.217(7) 1 d PDU A 2
H6'A H 0.7161 0.6965 0.0809 0.056 Uiso 0.217(7) 1 calc PR A 2
H6'B H 0.6133 0.6970 -0.0150 0.056 Uiso 0.217(7) 1 calc PR A 2
C7' C 0.645(2) 0.853(2) 0.0959(17) 0.041(3) Uani 0.217(7) 1 d PDU A 2
H7'A H 0.7347 0.8923 0.1444 0.049 Uiso 0.217(7) 1 calc PR A 2
C8' C 0.670(3) 0.926(3) 0.0049(18) 0.046(4) Uani 0.217(7) 1 d PDU A 2
H8'A H 0.6746 1.0148 0.0249 0.055 Uiso 0.217(7) 1 calc PR A 2
H8'B H 0.5850 0.8828 -0.0459 0.055 Uiso 0.217(7) 1 calc PR A 2
C9' C 0.811(3) 0.931(4) -0.042(3) 0.070(7) Uani 0.217(7) 1 d PDU A 2
H9'A H 0.8625 1.0180 -0.0583 0.105 Uiso 0.217(7) 1 calc PR A 2
H9'B H 0.7862 0.8685 -0.1025 0.105 Uiso 0.217(7) 1 calc PR A 2
H9'C H 0.8744 0.9094 0.0059 0.105 Uiso 0.217(7) 1 calc PR A 2
C10 C 0.5988(5) 0.7793(5) 0.4824(4) 0.0253(10) Uani 1 1 d . A .
C11 C 0.4977(6) 0.6690(5) 0.5117(4) 0.0340(12) Uani 1 1 d . . .
H11A H 0.4524 0.5942 0.4642 0.041 Uiso 1 1 calc R A .
C12 C 0.4622(6) 0.6666(6) 0.6094(5) 0.0403(13) Uani 1 1 d . A .
H12A H 0.3937 0.5903 0.6286 0.048 Uiso 1 1 calc R . .
C13 C 0.5266(6) 0.7754(6) 0.6788(4) 0.0378(13) Uani 1 1 d . . .
H13A H 0.5016 0.7746 0.7455 0.045 Uiso 1 1 calc R A .
C14 C 0.6282(6) 0.8860(5) 0.6507(4) 0.0344(12) Uani 1 1 d . A .
H14A H 0.6728 0.9608 0.6982 0.041 Uiso 1 1 calc R . .
C15 C 0.6649(6) 0.8877(5) 0.5530(4) 0.0291(11) Uani 1 1 d . . .
H15A H 0.7355 0.9632 0.5344 0.035 Uiso 1 1 calc R A .
C16 C 0.7671(5) 0.9358(4) 0.3418(3) 0.0237(10) Uani 1 1 d . A .
C17 C 0.9060(6) 0.9576(5) 0.3132(4) 0.0310(11) Uani 1 1 d . . .
H17A H 0.9397 0.8880 0.3044 0.037 Uiso 1 1 calc R A .
C18 C 0.9963(6) 1.0803(5) 0.2974(4) 0.0374(12) Uani 1 1 d . A .
H18A H 1.0914 1.0940 0.2777 0.045 Uiso 1 1 calc R . .
C19 C 0.9490(6) 1.1823(5) 0.3101(4) 0.0367(12) Uani 1 1 d . . .
H19A H 1.0106 1.2659 0.2982 0.044 Uiso 1 1 calc R A .
C20 C 0.8103(6) 1.1621(5) 0.3403(4) 0.0302(11) Uani 1 1 d . A .
H20A H 0.7782 1.2325 0.3507 0.036 Uiso 1 1 calc R . .
C21 C 0.7193(5) 1.0399(5) 0.3553(3) 0.0251(10) Uani 1 1 d . . .
H21A H 0.6242 1.0263 0.3748 0.030 Uiso 1 1 calc R A .
C22 C 0.7541(5) 0.6768(5) 0.3485(4) 0.0296(11) Uani 1 1 d . A .
C23 C 0.7568(6) 0.6012(5) 0.2609(4) 0.0359(12) Uani 1 1 d . . .
H23A H 0.6927 0.5940 0.2039 0.043 Uiso 1 1 calc R A .
C24 C 0.8536(7) 0.5361(5) 0.2570(5) 0.0441(15) Uani 1 1 d . A .
H24A H 0.8554 0.4849 0.1970 0.053 Uiso 1 1 calc R . .
C25 C 0.9460(6) 0.5453(5) 0.3387(6) 0.0466(16) Uani 1 1 d . . .
H25A H 1.0119 0.5007 0.3353 0.056 Uiso 1 1 calc R A .
C26 C 0.9435(7) 0.6198(6) 0.4267(6) 0.0469(15) Uani 1 1 d . A .
H26A H 1.0075 0.6258 0.4835 0.056 Uiso 1 1 calc R . .
C27 C 0.8474(6) 0.6856(5) 0.4318(5) 0.0409(13) Uani 1 1 d . . .
H27A H 0.8458 0.7365 0.4920 0.049 Uiso 1 1 calc R A .


_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
Fe1 C1 1.796(7) . ?
Fe1 C3 1.797(7) . ?
Fe1 C2 1.802(7) . ?
Fe1 S2' 2.220(7) . ?
Fe1 S2 2.225(2) . ?
Fe1 S1 2.2629(19) . ?
Fe1 S1' 2.429(8) . ?
Fe1 Fe2 2.5126(11) . ?
Fe2 C5 1.768(6) . ?
Fe2 C4 1.778(5) . ?
Fe2 S2' 2.124(7) . ?
Fe2 S1' 2.220(7) . ?
Fe2 P1 2.2447(15) . ?
Fe2 S2 2.2510(19) . ?
Fe2 S1 2.304(2) . ?
P1 C16 1.829(5) . ?
P1 C10 1.833(5) . ?
P1 C22 1.842(5) . ?
O1 C1 1.147(8) . ?
O2 C2 1.153(8) . ?
O3 C3 1.132(8) . ?
O4 C4 1.141(6) . ?
O5 C5 1.158(7) . ?
S1 C6 1.836(6) . ?
S2 C7 1.828(7) . ?
C6 C7 1.531(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.517(8) . ?
C7 H7A 1.0000 . ?
C8 C9 1.544(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
S2' C7' 1.818(10) . ?
S1' C6' 1.819(10) . ?
C6' C7' 1.545(11) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C7' C8' 1.531(11) . ?
C7' H7'A 1.0000 . ?
C8' C9' 1.546(11) . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10 C15 1.391(7) . ?
C10 C11 1.391(7) . ?
C11 C12 1.389(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.383(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.389(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.392(7) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.385(7) . ?
C16 C21 1.404(7) . ?
C17 C18 1.389(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.379(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.394(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.383(7) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C27 1.389(8) . ?
C22 C23 1.391(8) . ?
C23 C24 1.392(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.366(10) . ?
C24 H24A 0.9500 . ?
C25 C26 1.389(10) . ?
C25 H25A 0.9500 . ?
C26 C27 1.393(8) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?

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
C1 Fe1 C3 92.5(3) . . ?
C1 Fe1 C2 102.3(3) . . ?
C3 Fe1 C2 98.2(3) . . ?
C1 Fe1 S2' 150.8(3) . . ?
C3 Fe1 S2' 99.6(3) . . ?
C2 Fe1 S2' 102.1(3) . . ?
C1 Fe1 S2 91.1(2) . . ?
C3 Fe1 S2 158.2(2) . . ?
C2 Fe1 S2 102.1(2) . . ?
S2' Fe1 S2 68.2(3) . . ?
C1 Fe1 S1 155.5(2) . . ?
C3 Fe1 S1 87.6(2) . . ?
C2 Fe1 S1 101.9(2) . . ?
S2' Fe1 S1 12.2(2) . . ?
S2 Fe1 S1 80.31(8) . . ?
C1 Fe1 S1' 81.5(3) . . ?
C3 Fe1 S1' 152.5(3) . . ?
C2 Fe1 S1' 109.3(3) . . ?
S2' Fe1 S1' 75.5(3) . . ?
S2 Fe1 S1' 11.0(2) . . ?
S1 Fe1 S1' 87.1(2) . . ?
C1 Fe1 Fe2 98.8(2) . . ?
C3 Fe1 Fe2 101.83(19) . . ?
C2 Fe1 Fe2 150.1(2) . . ?
S2' Fe1 Fe2 52.88(19) . . ?
S2 Fe1 Fe2 56.34(6) . . ?
S1 Fe1 Fe2 57.42(6) . . ?
S1' Fe1 Fe2 53.35(18) . . ?
C5 Fe2 C4 91.6(2) . . ?
C5 Fe2 S2' 156.3(3) . . ?
C4 Fe2 S2' 99.9(3) . . ?
C5 Fe2 S1' 79.7(4) . . ?
C4 Fe2 S1' 157.9(3) . . ?
S2' Fe2 S1' 82.0(3) . . ?
C5 Fe2 P1 98.68(18) . . ?
C4 Fe2 P1 93.82(17) . . ?
S2' Fe2 P1 101.2(2) . . ?
S1' Fe2 P1 107.5(2) . . ?
C5 Fe2 S2 91.98(19) . . ?
C4 Fe2 S2 156.47(18) . . ?
S2' Fe2 S2 69.4(3) . . ?
S1' Fe2 S2 12.6(3) . . ?
P1 Fe2 S2 108.60(7) . . ?
C5 Fe2 S1 156.40(19) . . ?
C4 Fe2 S1 88.76(17) . . ?
S2' Fe2 S1 11.5(3) . . ?
S1' Fe2 S1 91.3(3) . . ?
P1 Fe2 S1 104.84(6) . . ?
S2 Fe2 S1 78.88(8) . . ?
C5 Fe2 Fe1 101.08(18) . . ?
C4 Fe2 Fe1 101.14(17) . . ?
S2' Fe2 Fe1 56.47(19) . . ?
S1' Fe2 Fe1 61.4(2) . . ?
P1 Fe2 Fe1 154.76(5) . . ?
S2 Fe2 Fe1 55.36(6) . . ?
S1 Fe2 Fe1 55.84(5) . . ?
C16 P1 C10 104.7(2) . . ?
C16 P1 C22 102.8(2) . . ?
C10 P1 C22 101.3(2) . . ?
C16 P1 Fe2 113.45(16) . . ?
C10 P1 Fe2 112.39(16) . . ?
C22 P1 Fe2 120.43(17) . . ?
O1 C1 Fe1 177.7(7) . . ?
O2 C2 Fe1 179.2(7) . . ?
O3 C3 Fe1 178.5(6) . . ?
O4 C4 Fe2 178.2(5) . . ?
O5 C5 Fe2 176.3(5) . . ?
C6 S1 Fe1 101.9(2) . . ?
C6 S1 Fe2 105.1(2) . . ?
Fe1 S1 Fe2 66.75(6) . . ?
C7 S2 Fe1 106.9(3) . . ?
C7 S2 Fe2 104.3(2) . . ?
Fe1 S2 Fe2 68.30(6) . . ?
C7 C6 S1 112.6(4) . . ?
C7 C6 H6A 109.1 . . ?
S1 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
S1 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C6 115.2(6) . . ?
C8 C7 S2 108.9(5) . . ?
C6 C7 S2 110.5(5) . . ?
C8 C7 H7A 107.3 . . ?
C6 C7 H7A 107.3 . . ?
S2 C7 H7A 107.3 . . ?
C7 C8 C9 110.5(7) . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7' S2' Fe2 104.4(8) . . ?
C7' S2' Fe1 108.1(9) . . ?
Fe2 S2' Fe1 70.6(2) . . ?
C6' S1' Fe2 107.3(9) . . ?
C6' S1' Fe1 102.3(10) . . ?
Fe2 S1' Fe1 65.25(19) . . ?
C7' C6' S1' 108.3(15) . . ?
C7' C6' H6'A 110.0 . . ?
S1' C6' H6'A 110.0 . . ?
C7' C6' H6'B 110.0 . . ?
S1' C6' H6'B 110.0 . . ?
H6'A C6' H6'B 108.4 . . ?
C8' C7' C6' 106.7(19) . . ?
C8' C7' S2' 111.0(15) . . ?
C6' C7' S2' 113.2(15) . . ?
C8' C7' H7'A 108.6 . . ?
C6' C7' H7'A 108.6 . . ?
S2' C7' H7'A 108.6 . . ?
C7' C8' C9' 113(2) . . ?
C7' C8' H8'A 109.1 . . ?
C9' C8' H8'A 109.1 . . ?
C7' C8' H8'B 109.1 . . ?
C9' C8' H8'B 109.1 . . ?
H8'A C8' H8'B 107.8 . . ?
C8' C9' H9'A 109.5 . . ?
C8' C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C8' C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C15 C10 C11 118.8(5) . . ?
C15 C10 P1 123.4(4) . . ?
C11 C10 P1 117.8(4) . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C13 C14 C15 120.2(5) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C10 C15 C14 120.3(5) . . ?
C10 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C17 C16 C21 119.0(4) . . ?
C17 C16 P1 122.2(4) . . ?
C21 C16 P1 118.5(4) . . ?
C16 C17 C18 120.5(5) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 119.6(5) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C16 120.2(5) . . ?
C20 C21 H21A 119.9 . . ?
C16 C21 H21A 119.9 . . ?
C27 C22 C23 119.5(5) . . ?
C27 C22 P1 120.0(4) . . ?
C23 C22 P1 120.4(4) . . ?
C22 C23 C24 120.0(6) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 120.6(6) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C24 C25 C26 119.9(5) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C27 120.2(6) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C22 C27 C26 119.8(6) . . ?
C22 C27 H27A 120.1 . . ?
C26 C27 H27A 120.1 . . ?

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
C1 Fe1 Fe2 C5 0.8(3) . . . . ?
C3 Fe1 Fe2 C5 95.2(3) . . . . ?
C2 Fe1 Fe2 C5 -133.8(5) . . . . ?
S2' Fe1 Fe2 C5 -171.6(4) . . . . ?
S2 Fe1 Fe2 C5 -84.69(19) . . . . ?
S1 Fe1 Fe2 C5 174.61(19) . . . . ?
S1' Fe1 Fe2 C5 -71.7(4) . . . . ?
C1 Fe1 Fe2 C4 -93.1(3) . . . . ?
C3 Fe1 Fe2 C4 1.4(2) . . . . ?
C2 Fe1 Fe2 C4 132.4(5) . . . . ?
S2' Fe1 Fe2 C4 94.6(4) . . . . ?
S2 Fe1 Fe2 C4 -178.53(18) . . . . ?
S1 Fe1 Fe2 C4 80.78(18) . . . . ?
S1' Fe1 Fe2 C4 -165.6(4) . . . . ?
C1 Fe1 Fe2 S2' 172.3(4) . . . . ?
C3 Fe1 Fe2 S2' -93.2(4) . . . . ?
C2 Fe1 Fe2 S2' 37.8(6) . . . . ?
S2 Fe1 Fe2 S2' 86.9(3) . . . . ?
S1 Fe1 Fe2 S2' -13.8(3) . . . . ?
S1' Fe1 Fe2 S2' 99.8(4) . . . . ?
C1 Fe1 Fe2 S1' 72.5(4) . . . . ?
C3 Fe1 Fe2 S1' 167.0(4) . . . . ?
C2 Fe1 Fe2 S1' -62.0(6) . . . . ?
S2' Fe1 Fe2 S1' -99.8(4) . . . . ?
S2 Fe1 Fe2 S1' -13.0(3) . . . . ?
S1 Fe1 Fe2 S1' -113.7(3) . . . . ?
C1 Fe1 Fe2 P1 141.7(3) . . . . ?
C3 Fe1 Fe2 P1 -123.9(2) . . . . ?
C2 Fe1 Fe2 P1 7.2(5) . . . . ?
S2' Fe1 Fe2 P1 -30.7(4) . . . . ?
S2 Fe1 Fe2 P1 56.22(14) . . . . ?
S1 Fe1 Fe2 P1 -44.48(13) . . . . ?
S1' Fe1 Fe2 P1 69.2(4) . . . . ?
C1 Fe1 Fe2 S2 85.5(2) . . . . ?
C3 Fe1 Fe2 S2 179.9(2) . . . . ?
C2 Fe1 Fe2 S2 -49.1(5) . . . . ?
S2' Fe1 Fe2 S2 -86.9(3) . . . . ?
S1 Fe1 Fe2 S2 -100.70(10) . . . . ?
S1' Fe1 Fe2 S2 13.0(3) . . . . ?
C1 Fe1 Fe2 S1 -173.8(2) . . . . ?
C3 Fe1 Fe2 S1 -79.4(2) . . . . ?
C2 Fe1 Fe2 S1 51.6(5) . . . . ?
S2' Fe1 Fe2 S1 13.8(3) . . . . ?
S2 Fe1 Fe2 S1 100.70(10) . . . . ?
S1' Fe1 Fe2 S1 113.7(3) . . . . ?
C5 Fe2 P1 C16 175.7(2) . . . . ?
C4 Fe2 P1 C16 -92.1(2) . . . . ?
S2' Fe2 P1 C16 8.8(3) . . . . ?
S1' Fe2 P1 C16 93.8(4) . . . . ?
S2 Fe2 P1 C16 80.66(19) . . . . ?
S1 Fe2 P1 C16 -2.38(18) . . . . ?
Fe1 Fe2 P1 C16 34.5(2) . . . . ?
C5 Fe2 P1 C10 -65.8(2) . . . . ?
C4 Fe2 P1 C10 26.4(2) . . . . ?
S2' Fe2 P1 C10 127.3(3) . . . . ?
S1' Fe2 P1 C10 -147.7(4) . . . . ?
S2 Fe2 P1 C10 -160.83(18) . . . . ?
S1 Fe2 P1 C10 116.13(18) . . . . ?
Fe1 Fe2 P1 C10 152.99(18) . . . . ?
C5 Fe2 P1 C22 53.5(3) . . . . ?
C4 Fe2 P1 C22 145.6(2) . . . . ?
S2' Fe2 P1 C22 -113.5(4) . . . . ?
S1' Fe2 P1 C22 -28.4(4) . . . . ?
S2 Fe2 P1 C22 -41.6(2) . . . . ?
S1 Fe2 P1 C22 -124.6(2) . . . . ?
Fe1 Fe2 P1 C22 -87.8(2) . . . . ?
C3 Fe1 C1 O1 -53(15) . . . . ?
C2 Fe1 C1 O1 -152(15) . . . . ?
S2' Fe1 C1 O1 62(15) . . . . ?
S2 Fe1 C1 O1 106(15) . . . . ?
S1 Fe1 C1 O1 37(16) . . . . ?
S1' Fe1 C1 O1 100(15) . . . . ?
Fe2 Fe1 C1 O1 49(15) . . . . ?
C1 Fe1 C2 O2 179(100) . . . . ?
C3 Fe1 C2 O2 85(55) . . . . ?
S2' Fe1 C2 O2 -17(55) . . . . ?
S2 Fe1 C2 O2 -87(55) . . . . ?
S1 Fe1 C2 O2 -5(55) . . . . ?
S1' Fe1 C2 O2 -96(55) . . . . ?
Fe2 Fe1 C2 O2 -47(55) . . . . ?
C1 Fe1 C3 O3 -171(100) . . . . ?
C2 Fe1 C3 O3 -68(21) . . . . ?
S2' Fe1 C3 O3 36(21) . . . . ?
S2 Fe1 C3 O3 90(21) . . . . ?
S1 Fe1 C3 O3 34(21) . . . . ?
S1' Fe1 C3 O3 113(21) . . . . ?
Fe2 Fe1 C3 O3 90(21) . . . . ?
C5 Fe2 C4 O4 -54(15) . . . . ?
S2' Fe2 C4 O4 106(15) . . . . ?
S1' Fe2 C4 O4 12(15) . . . . ?
P1 Fe2 C4 O4 -152(15) . . . . ?
S2 Fe2 C4 O4 45(15) . . . . ?
S1 Fe2 C4 O4 103(15) . . . . ?
Fe1 Fe2 C4 O4 48(15) . . . . ?
C4 Fe2 C5 O5 82(8) . . . . ?
S2' Fe2 C5 O5 -37(8) . . . . ?
S1' Fe2 C5 O5 -77(8) . . . . ?
P1 Fe2 C5 O5 176(8) . . . . ?
S2 Fe2 C5 O5 -74(8) . . . . ?
S1 Fe2 C5 O5 -8(8) . . . . ?
Fe1 Fe2 C5 O5 -19(8) . . . . ?
C1 Fe1 S1 C6 116.4(6) . . . . ?
C3 Fe1 S1 C6 -152.8(3) . . . . ?
C2 Fe1 S1 C6 -54.9(3) . . . . ?
S2' Fe1 S1 C6 37.2(10) . . . . ?
S2 Fe1 S1 C6 45.5(2) . . . . ?
S1' Fe1 S1 C6 54.2(3) . . . . ?
Fe2 Fe1 S1 C6 101.5(2) . . . . ?
C1 Fe1 S1 Fe2 14.8(6) . . . . ?
C3 Fe1 S1 Fe2 105.7(2) . . . . ?
C2 Fe1 S1 Fe2 -156.5(2) . . . . ?
S2' Fe1 S1 Fe2 -64.3(10) . . . . ?
S2 Fe1 S1 Fe2 -56.07(7) . . . . ?
S1' Fe1 S1 Fe2 -47.4(2) . . . . ?
C5 Fe2 S1 C6 -109.9(5) . . . . ?
C4 Fe2 S1 C6 159.0(3) . . . . ?
S2' Fe2 S1 C6 -7.3(10) . . . . ?
S1' Fe2 S1 C6 -43.1(3) . . . . ?
P1 Fe2 S1 C6 65.4(2) . . . . ?
S2 Fe2 S1 C6 -41.2(2) . . . . ?
Fe1 Fe2 S1 C6 -96.6(2) . . . . ?
C5 Fe2 S1 Fe1 -13.3(5) . . . . ?
C4 Fe2 S1 Fe1 -104.38(17) . . . . ?
S2' Fe2 S1 Fe1 89.3(11) . . . . ?
S1' Fe2 S1 Fe1 53.5(2) . . . . ?
P1 Fe2 S1 Fe1 161.99(6) . . . . ?
S2 Fe2 S1 Fe1 55.48(7) . . . . ?
C1 Fe1 S2 C7 161.2(3) . . . . ?
C3 Fe1 S2 C7 -99.2(6) . . . . ?
C2 Fe1 S2 C7 58.3(3) . . . . ?
S2' Fe1 S2 C7 -40.0(3) . . . . ?
S1 Fe1 S2 C7 -41.9(3) . . . . ?
S1' Fe1 S2 C7 -169.6(11) . . . . ?
Fe2 Fe1 S2 C7 -99.0(3) . . . . ?
C1 Fe1 S2 Fe2 -99.8(2) . . . . ?
C3 Fe1 S2 Fe2 -0.2(6) . . . . ?
C2 Fe1 S2 Fe2 157.4(2) . . . . ?
S2' Fe1 S2 Fe2 59.0(2) . . . . ?
S1 Fe1 S2 Fe2 57.14(6) . . . . ?
S1' Fe1 S2 Fe2 -70.6(11) . . . . ?
C5 Fe2 S2 C7 -155.1(3) . . . . ?
C4 Fe2 S2 C7 106.4(5) . . . . ?
S2' Fe2 S2 C7 40.0(4) . . . . ?
S1' Fe2 S2 C7 -142.1(12) . . . . ?
P1 Fe2 S2 C7 -55.2(3) . . . . ?
S1 Fe2 S2 C7 46.8(3) . . . . ?
Fe1 Fe2 S2 C7 102.8(3) . . . . ?
C5 Fe2 S2 Fe1 102.11(18) . . . . ?
C4 Fe2 S2 Fe1 3.6(4) . . . . ?
S2' Fe2 S2 Fe1 -62.8(2) . . . . ?
S1' Fe2 S2 Fe1 115.1(11) . . . . ?
P1 Fe2 S2 Fe1 -158.04(6) . . . . ?
S1 Fe2 S2 Fe1 -55.95(6) . . . . ?
Fe1 S1 C6 C7 -42.9(5) . . . . ?
Fe2 S1 C6 C7 25.9(5) . . . . ?
S1 C6 C7 C8 134.9(6) . . . . ?
S1 C6 C7 S2 11.0(7) . . . . ?
Fe1 S2 C7 C8 -100.8(6) . . . . ?
Fe2 S2 C7 C8 -172.1(5) . . . . ?
Fe1 S2 C7 C6 26.6(5) . . . . ?
Fe2 S2 C7 C6 -44.6(5) . . . . ?
C6 C7 C8 C9 67.4(9) . . . . ?
S2 C7 C8 C9 -167.9(6) . . . . ?
C5 Fe2 S2' C7' -83.5(12) . . . . ?
C4 Fe2 S2' C7' 158.7(9) . . . . ?
S1' Fe2 S2' C7' -43.6(9) . . . . ?
P1 Fe2 S2' C7' 62.7(9) . . . . ?
S2 Fe2 S2' C7' -43.2(9) . . . . ?
S1 Fe2 S2' C7' 172.5(16) . . . . ?
Fe1 Fe2 S2' C7' -104.5(10) . . . . ?
C5 Fe2 S2' Fe1 21.0(9) . . . . ?
C4 Fe2 S2' Fe1 -96.9(3) . . . . ?
S1' Fe2 S2' Fe1 60.9(3) . . . . ?
P1 Fe2 S2' Fe1 167.20(15) . . . . ?
S2 Fe2 S2' Fe1 61.34(17) . . . . ?
S1 Fe2 S2' Fe1 -83.0(10) . . . . ?
C1 Fe1 S2' C7' 83.6(11) . . . . ?
C3 Fe1 S2' C7' -163.1(8) . . . . ?
C2 Fe1 S2' C7' -62.5(8) . . . . ?
S2 Fe1 S2' C7' 35.8(8) . . . . ?
S1 Fe1 S2' C7' -153.0(15) . . . . ?
S1' Fe1 S2' C7' 44.6(8) . . . . ?
Fe2 Fe1 S2' C7' 99.3(8) . . . . ?
C1 Fe1 S2' Fe2 -15.7(9) . . . . ?
C3 Fe1 S2' Fe2 97.6(3) . . . . ?
C2 Fe1 S2' Fe2 -161.8(3) . . . . ?
S2 Fe1 S2' Fe2 -63.49(18) . . . . ?
S1 Fe1 S2' Fe2 107.7(11) . . . . ?
S1' Fe1 S2' Fe2 -54.7(2) . . . . ?
C5 Fe2 S1' C6' -155.3(11) . . . . ?
C4 Fe2 S1' C6' 136.6(13) . . . . ?
S2' Fe2 S1' C6' 39.9(11) . . . . ?
P1 Fe2 S1' C6' -59.4(11) . . . . ?
S2 Fe2 S1' C6' 37.9(14) . . . . ?
S1 Fe2 S1' C6' 46.6(11) . . . . ?
Fe1 Fe2 S1' C6' 95.9(11) . . . . ?
C5 Fe2 S1' Fe1 108.7(2) . . . . ?
C4 Fe2 S1' Fe1 40.6(10) . . . . ?
S2' Fe2 S1' Fe1 -56.0(2) . . . . ?
P1 Fe2 S1' Fe1 -155.30(9) . . . . ?
S2 Fe2 S1' Fe1 -58.1(10) . . . . ?
S1 Fe2 S1' Fe1 -49.29(16) . . . . ?
C1 Fe1 S1' C6' 148.8(10) . . . . ?
C3 Fe1 S1' C6' -132.2(11) . . . . ?
C2 Fe1 S1' C6' 48.7(10) . . . . ?
S2' Fe1 S1' C6' -49.3(10) . . . . ?
S2 Fe1 S1' C6' -1.6(12) . . . . ?
S1 Fe1 S1' C6' -52.9(10) . . . . ?
Fe2 Fe1 S1' C6' -103.5(10) . . . . ?
C1 Fe1 S1' Fe2 -107.7(3) . . . . ?
C3 Fe1 S1' Fe2 -28.6(8) . . . . ?
C2 Fe1 S1' Fe2 152.2(3) . . . . ?
S2' Fe1 S1' Fe2 54.3(2) . . . . ?
S2 Fe1 S1' Fe2 101.9(11) . . . . ?
S1 Fe1 S1' Fe2 50.6(2) . . . . ?
Fe2 S1' C6' C7' -24(2) . . . . ?
Fe1 S1' C6' C7' 44(2) . . . . ?
S1' C6' C7' C8' -132.9(18) . . . . ?
S1' C6' C7' S2' -11(2) . . . . ?
Fe2 S2' C7' C8' 162.0(18) . . . . ?
Fe1 S2' C7' C8' 88.1(19) . . . . ?
Fe2 S2' C7' C6' 42(2) . . . . ?
Fe1 S2' C7' C6' -32(2) . . . . ?
C6' C7' C8' C9' -63(3) . . . . ?
S2' C7' C8' C9' 173(2) . . . . ?
C16 P1 C10 C15 -2.1(5) . . . . ?
C22 P1 C10 C15 104.5(4) . . . . ?
Fe2 P1 C10 C15 -125.7(4) . . . . ?
C16 P1 C10 C11 177.7(4) . . . . ?
C22 P1 C10 C11 -75.7(4) . . . . ?
Fe2 P1 C10 C11 54.2(4) . . . . ?
C15 C10 C11 C12 0.4(8) . . . . ?
P1 C10 C11 C12 -179.4(4) . . . . ?
C10 C11 C12 C13 0.6(8) . . . . ?
C11 C12 C13 C14 -0.9(8) . . . . ?
C12 C13 C14 C15 0.2(8) . . . . ?
C11 C10 C15 C14 -1.2(7) . . . . ?
P1 C10 C15 C14 178.7(4) . . . . ?
C13 C14 C15 C10 0.9(8) . . . . ?
C10 P1 C16 C17 119.6(4) . . . . ?
C22 P1 C16 C17 14.1(5) . . . . ?
Fe2 P1 C16 C17 -117.5(4) . . . . ?
C10 P1 C16 C21 -66.0(4) . . . . ?
C22 P1 C16 C21 -171.5(4) . . . . ?
Fe2 P1 C16 C21 56.8(4) . . . . ?
C21 C16 C17 C18 -0.5(8) . . . . ?
P1 C16 C17 C18 173.8(4) . . . . ?
C16 C17 C18 C19 0.1(9) . . . . ?
C17 C18 C19 C20 0.9(9) . . . . ?
C18 C19 C20 C21 -1.5(8) . . . . ?
C19 C20 C21 C16 1.1(7) . . . . ?
C17 C16 C21 C20 -0.1(7) . . . . ?
P1 C16 C21 C20 -174.6(4) . . . . ?
C16 P1 C22 C27 75.0(5) . . . . ?
C10 P1 C22 C27 -33.0(5) . . . . ?
Fe2 P1 C22 C27 -157.7(4) . . . . ?
C16 P1 C22 C23 -100.6(4) . . . . ?
C10 P1 C22 C23 151.4(4) . . . . ?
Fe2 P1 C22 C23 26.8(5) . . . . ?
C27 C22 C23 C24 -0.6(8) . . . . ?
P1 C22 C23 C24 175.0(4) . . . . ?
C22 C23 C24 C25 0.2(8) . . . . ?
C23 C24 C25 C26 0.2(9) . . . . ?
C24 C25 C26 C27 -0.3(9) . . . . ?
C23 C22 C27 C26 0.5(8) . . . . ?
P1 C22 C27 C26 -175.1(5) . . . . ?
C25 C26 C27 C22 -0.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.553
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.168
