Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

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data_cd24182
_database_code_depnum_ccdc_archive 'CCDC 267651'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H8 Fe2 O7 S'
_chemical_formula_weight         443.97

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           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                   9.0841(10)
_cell_length_b                   10.5849(11)
_cell_length_c                   18.3810(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.270(2)
_cell_angle_gamma                90.00
_cell_volume                     1739.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1927
_cell_measurement_theta_min      4.459
_cell_measurement_theta_max      45.690

_exptl_crystal_description       ?
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.80958
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10233
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3934
_reflns_number_gt                2338
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0249P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         3934
_refine_ls_number_parameters     242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   0.792
_refine_ls_restrained_S_all      0.792
_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 0.15506(5) 0.77804(4) 0.03227(2) 0.04023(14) Uani 1 1 d . . .
Fe2 Fe 0.42627(5) 0.77265(4) 0.10474(2) 0.04159(14) Uani 1 1 d . . .
S S 0.29212(10) 0.81615(8) 0.19626(4) 0.0520(2) Uani 1 1 d . . .
O2 O 0.2396(3) 1.0408(2) 0.06715(15) 0.0821(8) Uani 1 1 d . . .
O3 O 0.0789(3) 0.8890(3) -0.11525(13) 0.0806(9) Uani 1 1 d . . .
O4 O -0.1370(3) 0.7822(3) 0.07810(16) 0.0889(9) Uani 1 1 d . . .
O5 O 0.6067(3) 1.0020(3) 0.09846(17) 0.0983(10) Uani 1 1 d . . .
O6 O 0.6500(3) 0.6006(3) 0.18349(16) 0.0984(10) Uani 1 1 d . . .
O7 O 0.4799(3) 0.6712(3) -0.03446(13) 0.0901(9) Uani 1 1 d . . .
O15 O 0.1395(3) 0.5285(2) -0.04141(14) 0.0788(8) Uani 1 1 d . . .
C1 C 0.2484(3) 0.6957(3) 0.12898(14) 0.0353(7) Uani 1 1 d . . .
C2 C 0.2221(4) 0.9339(4) 0.06064(18) 0.0556(9) Uani 1 1 d . . .
C3 C 0.1100(4) 0.8460(3) -0.05847(19) 0.0519(9) Uani 1 1 d . . .
C4 C -0.0260(4) 0.7810(3) 0.05936(18) 0.0548(9) Uani 1 1 d . . .
C5 C 0.5388(4) 0.9135(4) 0.10012(19) 0.0595(10) Uani 1 1 d . . .
C6 C 0.5622(4) 0.6694(4) 0.1540(2) 0.0624(10) Uani 1 1 d . . .
C7 C 0.4528(4) 0.7119(3) 0.0194(2) 0.0572(9) Uani 1 1 d . . .
C8 C 0.2073(3) 0.5700(3) 0.15359(15) 0.0378(7) Uani 1 1 d . . .
C9 C 0.1052(4) 0.5565(3) 0.20033(16) 0.0553(9) Uani 1 1 d . . .
H1 H 0.0609 0.6280 0.2165 0.066 Uiso 1 1 calc R . .
C10 C 0.0677(5) 0.4391(4) 0.2234(2) 0.0769(13) Uani 1 1 d . . .
H2 H -0.0016 0.4318 0.2549 0.092 Uiso 1 1 calc R . .
C11 C 0.1316(5) 0.3338(4) 0.2005(2) 0.0818(14) Uani 1 1 d . . .
H3 H 0.1079 0.2547 0.2171 0.098 Uiso 1 1 calc R . .
C12 C 0.2305(4) 0.3442(3) 0.1530(2) 0.0701(11) Uani 1 1 d . . .
H4 H 0.2712 0.2718 0.1359 0.084 Uiso 1 1 calc R . .
C13 C 0.2704(4) 0.4611(3) 0.13037(19) 0.0505(9) Uani 1 1 d . . .
C14 C 0.3771(7) 0.7426(6) 0.2819(2) 0.0804(15) Uani 1 1 d . . .
C15 C 0.1459(4) 0.6225(3) -0.01109(17) 0.0500(9) Uani 1 1 d . . .
H5 H 0.339(3) 0.468(3) 0.0976(15) 0.046(9) Uiso 1 1 d . . .
H6 H 0.443(5) 0.796(4) 0.309(2) 0.109(17) Uiso 1 1 d . . .
H7 H 0.422(4) 0.658(3) 0.2772(17) 0.072(13) Uiso 1 1 d . . .
H8 H 0.298(5) 0.726(4) 0.310(2) 0.14(2) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0371(3) 0.0414(3) 0.0426(3) 0.0019(2) 0.0083(2) -0.0017(2)
Fe2 0.0353(3) 0.0487(3) 0.0424(3) 0.0000(2) 0.0114(2) -0.0058(2)
S 0.0618(6) 0.0553(6) 0.0422(5) -0.0129(4) 0.0183(4) -0.0119(4)
O2 0.084(2) 0.0397(15) 0.118(2) 0.0006(15) 0.0056(17) -0.0010(14)
O3 0.087(2) 0.096(2) 0.0557(16) 0.0268(15) 0.0020(15) -0.0214(16)
O4 0.0534(18) 0.101(2) 0.122(2) 0.0142(18) 0.0425(17) 0.0098(16)
O5 0.086(2) 0.075(2) 0.141(3) -0.0080(19) 0.0401(19) -0.0412(17)
O6 0.075(2) 0.100(2) 0.111(2) 0.0237(18) -0.0085(18) 0.0214(18)
O7 0.084(2) 0.130(3) 0.0655(18) -0.0228(17) 0.0371(16) 0.0122(18)
O15 0.100(2) 0.0634(18) 0.0680(17) -0.0186(14) 0.0023(15) -0.0045(16)
C1 0.0332(17) 0.0398(18) 0.0350(16) -0.0026(13) 0.0120(13) 0.0011(13)
C2 0.054(2) 0.050(2) 0.059(2) 0.0049(19) 0.0021(18) 0.0022(18)
C3 0.045(2) 0.054(2) 0.056(2) 0.0050(18) 0.0075(17) -0.0105(17)
C4 0.052(2) 0.050(2) 0.063(2) 0.0063(18) 0.0142(19) 0.0047(18)
C5 0.049(2) 0.064(3) 0.068(2) -0.001(2) 0.0155(19) -0.0055(19)
C6 0.055(2) 0.066(3) 0.068(3) 0.004(2) 0.016(2) -0.005(2)
C7 0.045(2) 0.070(3) 0.060(2) -0.001(2) 0.0165(18) 0.0017(18)
C8 0.0360(18) 0.0438(19) 0.0339(16) 0.0015(14) 0.0071(13) -0.0048(14)
C9 0.061(2) 0.061(2) 0.049(2) -0.0049(17) 0.0226(17) -0.0136(18)
C10 0.089(3) 0.088(3) 0.058(2) 0.007(2) 0.027(2) -0.042(3)
C11 0.093(4) 0.066(3) 0.077(3) 0.028(2) -0.012(3) -0.035(3)
C12 0.073(3) 0.043(2) 0.087(3) 0.006(2) -0.006(2) 0.000(2)
C13 0.045(2) 0.048(2) 0.059(2) 0.0038(18) 0.0090(18) -0.0008(17)
C14 0.091(4) 0.104(4) 0.042(2) 0.004(3) 0.001(2) -0.028(3)
C15 0.046(2) 0.061(2) 0.0408(19) 0.0036(18) 0.0035(15) -0.0017(18)

_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 1.795(3) . ?
Fe1 C4 1.801(4) . ?
Fe1 C2 1.803(4) . ?
Fe1 C15 1.825(4) . ?
Fe1 C1 2.025(3) . ?
Fe1 Fe2 2.5840(6) . ?
Fe2 C7 1.752(4) . ?
Fe2 C6 1.772(4) . ?
Fe2 C5 1.818(4) . ?
Fe2 C1 1.931(3) . ?
Fe2 S 2.2929(9) . ?
S C1 1.771(3) . ?
S C14 1.802(4) . ?
O2 C2 1.147(4) . ?
O3 C3 1.128(3) . ?
O4 C4 1.122(4) . ?
O5 C5 1.125(4) . ?
O6 C6 1.143(4) . ?
O7 C7 1.146(3) . ?
O15 C15 1.137(3) . ?
C1 C8 1.475(4) . ?
C8 C9 1.380(4) . ?
C8 C13 1.387(4) . ?
C9 C10 1.375(5) . ?
C9 H1 0.9300 . ?
C10 C11 1.358(5) . ?
C10 H2 0.9300 . ?
C11 C12 1.364(5) . ?
C11 H3 0.9300 . ?
C12 C13 1.375(5) . ?
C12 H4 0.9300 . ?
C13 H5 0.94(3) . ?
C14 H6 0.91(4) . ?
C14 H7 0.99(3) . ?
C14 H8 0.98(5) . ?

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 C4 100.48(15) . . ?
C3 Fe1 C2 84.91(15) . . ?
C4 Fe1 C2 100.49(15) . . ?
C3 Fe1 C15 88.32(14) . . ?
C4 Fe1 C15 99.42(15) . . ?
C2 Fe1 C15 159.82(15) . . ?
C3 Fe1 C1 168.04(13) . . ?
C4 Fe1 C1 91.42(13) . . ?
C2 Fe1 C1 94.17(13) . . ?
C15 Fe1 C1 88.54(12) . . ?
C3 Fe1 Fe2 121.74(10) . . ?
C4 Fe1 Fe2 133.74(11) . . ?
C2 Fe1 Fe2 68.24(10) . . ?
C15 Fe1 Fe2 99.80(10) . . ?
C1 Fe1 Fe2 47.65(8) . . ?
C7 Fe2 C6 92.06(16) . . ?
C7 Fe2 C5 95.21(16) . . ?
C6 Fe2 C5 100.54(16) . . ?
C7 Fe2 C1 107.84(14) . . ?
C6 Fe2 C1 99.08(14) . . ?
C5 Fe2 C1 149.00(14) . . ?
C7 Fe2 S 155.08(11) . . ?
C6 Fe2 S 99.35(12) . . ?
C5 Fe2 S 104.27(11) . . ?
C1 Fe2 S 48.65(8) . . ?
C7 Fe2 Fe1 79.48(11) . . ?
C6 Fe2 Fe1 142.23(12) . . ?
C5 Fe2 Fe1 116.76(11) . . ?
C1 Fe2 Fe1 50.81(8) . . ?
S Fe2 Fe1 77.95(3) . . ?
C1 S C14 107.9(2) . . ?
C1 S Fe2 54.94(9) . . ?
C14 S Fe2 110.7(2) . . ?
C8 C1 S 118.22(19) . . ?
C8 C1 Fe2 136.0(2) . . ?
S C1 Fe2 76.41(11) . . ?
C8 C1 Fe1 124.63(19) . . ?
S C1 Fe1 108.06(14) . . ?
Fe2 C1 Fe1 81.53(10) . . ?
O2 C2 Fe1 165.3(3) . . ?
O3 C3 Fe1 178.6(3) . . ?
O4 C4 Fe1 178.2(3) . . ?
O5 C5 Fe2 178.3(4) . . ?
O6 C6 Fe2 177.6(4) . . ?
O7 C7 Fe2 175.5(3) . . ?
C9 C8 C13 117.8(3) . . ?
C9 C8 C1 121.3(3) . . ?
C13 C8 C1 120.9(3) . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H1 119.4 . . ?
C8 C9 H1 119.4 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H2 119.9 . . ?
C9 C10 H2 119.9 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H3 120.0 . . ?
C12 C11 H3 120.0 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H4 119.8 . . ?
C13 C12 H4 119.8 . . ?
C12 C13 C8 120.6(4) . . ?
C12 C13 H5 120.2(18) . . ?
C8 C13 H5 119.2(18) . . ?
S C14 H6 110(3) . . ?
S C14 H7 115.6(19) . . ?
H6 C14 H7 112(4) . . ?
S C14 H8 108(3) . . ?
H6 C14 H8 107(3) . . ?
H7 C14 H8 104(3) . . ?
O15 C15 Fe1 176.6(3) . . ?

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 C7 -49.43(17) . . . . ?
C4 Fe1 Fe2 C7 157.96(19) . . . . ?
C2 Fe1 Fe2 C7 -118.38(16) . . . . ?
C15 Fe1 Fe2 C7 44.69(15) . . . . ?
C1 Fe1 Fe2 C7 123.60(15) . . . . ?
C3 Fe1 Fe2 C6 -129.1(2) . . . . ?
C4 Fe1 Fe2 C6 78.3(2) . . . . ?
C2 Fe1 Fe2 C6 162.0(2) . . . . ?
C15 Fe1 Fe2 C6 -34.9(2) . . . . ?
C1 Fe1 Fe2 C6 44.0(2) . . . . ?
C3 Fe1 Fe2 C5 41.13(18) . . . . ?
C4 Fe1 Fe2 C5 -111.48(19) . . . . ?
C2 Fe1 Fe2 C5 -27.82(17) . . . . ?
C15 Fe1 Fe2 C5 135.25(16) . . . . ?
C1 Fe1 Fe2 C5 -145.84(16) . . . . ?
C3 Fe1 Fe2 C1 -173.03(16) . . . . ?
C4 Fe1 Fe2 C1 34.36(18) . . . . ?
C2 Fe1 Fe2 C1 118.02(16) . . . . ?
C15 Fe1 Fe2 C1 -78.91(14) . . . . ?
C3 Fe1 Fe2 S 141.19(13) . . . . ?
C4 Fe1 Fe2 S -11.42(15) . . . . ?
C2 Fe1 Fe2 S 72.24(12) . . . . ?
C15 Fe1 Fe2 S -124.69(10) . . . . ?
C1 Fe1 Fe2 S -45.78(10) . . . . ?
C7 Fe2 S C1 22.3(3) . . . . ?
C6 Fe2 S C1 -93.91(16) . . . . ?
C5 Fe2 S C1 162.61(16) . . . . ?
Fe1 Fe2 S C1 47.72(11) . . . . ?
C7 Fe2 S C14 120.1(3) . . . . ?
C6 Fe2 S C14 3.9(2) . . . . ?
C5 Fe2 S C14 -99.6(2) . . . . ?
C1 Fe2 S C14 97.8(2) . . . . ?
Fe1 Fe2 S C14 145.53(19) . . . . ?
C14 S C1 C8 32.1(3) . . . . ?
Fe2 S C1 C8 135.2(3) . . . . ?
C14 S C1 Fe2 -103.1(2) . . . . ?
C14 S C1 Fe1 -179.3(2) . . . . ?
Fe2 S C1 Fe1 -76.22(11) . . . . ?
C7 Fe2 C1 C8 72.9(3) . . . . ?
C6 Fe2 C1 C8 -22.2(3) . . . . ?
C5 Fe2 C1 C8 -151.0(3) . . . . ?
S Fe2 C1 C8 -116.7(3) . . . . ?
Fe1 Fe2 C1 C8 132.3(3) . . . . ?
C7 Fe2 C1 S -170.35(13) . . . . ?
C6 Fe2 C1 S 94.50(14) . . . . ?
C5 Fe2 C1 S -34.2(3) . . . . ?
Fe1 Fe2 C1 S -111.01(12) . . . . ?
C7 Fe2 C1 Fe1 -59.34(14) . . . . ?
C6 Fe2 C1 Fe1 -154.49(13) . . . . ?
C5 Fe2 C1 Fe1 76.8(3) . . . . ?
S Fe2 C1 Fe1 111.01(12) . . . . ?
C3 Fe1 C1 C8 -111.5(6) . . . . ?
C4 Fe1 C1 C8 62.8(3) . . . . ?
C2 Fe1 C1 C8 163.4(2) . . . . ?
C15 Fe1 C1 C8 -36.6(2) . . . . ?
Fe2 Fe1 C1 C8 -141.3(3) . . . . ?
C3 Fe1 C1 S 102.5(6) . . . . ?
C4 Fe1 C1 S -83.29(16) . . . . ?
C2 Fe1 C1 S 17.34(17) . . . . ?
C15 Fe1 C1 S 177.32(16) . . . . ?
Fe2 Fe1 C1 S 72.63(12) . . . . ?
C3 Fe1 C1 Fe2 29.8(7) . . . . ?
C4 Fe1 C1 Fe2 -155.93(13) . . . . ?
C2 Fe1 C1 Fe2 -55.30(13) . . . . ?
C15 Fe1 C1 Fe2 104.68(12) . . . . ?
C3 Fe1 C2 O2 34.6(13) . . . . ?
C4 Fe1 C2 O2 -65.2(13) . . . . ?
C15 Fe1 C2 O2 105.5(13) . . . . ?
C1 Fe1 C2 O2 -157.4(13) . . . . ?
Fe2 Fe1 C2 O2 161.8(13) . . . . ?
C4 Fe1 C3 O3 2(13) . . . . ?
C2 Fe1 C3 O3 -97(13) . . . . ?
C15 Fe1 C3 O3 102(13) . . . . ?
C1 Fe1 C3 O3 177(100) . . . . ?
Fe2 Fe1 C3 O3 -158(13) . . . . ?
C3 Fe1 C4 O4 -166(10) . . . . ?
C2 Fe1 C4 O4 -79(10) . . . . ?
C15 Fe1 C4 O4 104(10) . . . . ?
C1 Fe1 C4 O4 15(10) . . . . ?
Fe2 Fe1 C4 O4 -9(10) . . . . ?
C7 Fe2 C5 O5 158(13) . . . . ?
C6 Fe2 C5 O5 -108(13) . . . . ?
C1 Fe2 C5 O5 20(13) . . . . ?
S Fe2 C5 O5 -6(13) . . . . ?
Fe1 Fe2 C5 O5 78(13) . . . . ?
C7 Fe2 C6 O6 -10(9) . . . . ?
C5 Fe2 C6 O6 -106(9) . . . . ?
C1 Fe2 C6 O6 98(9) . . . . ?
S Fe2 C6 O6 148(9) . . . . ?
Fe1 Fe2 C6 O6 65(9) . . . . ?
C6 Fe2 C7 O7 -35(4) . . . . ?
C5 Fe2 C7 O7 66(4) . . . . ?
C1 Fe2 C7 O7 -135(4) . . . . ?
S Fe2 C7 O7 -152(4) . . . . ?
Fe1 Fe2 C7 O7 -178(100) . . . . ?
S C1 C8 C9 47.0(4) . . . . ?
Fe2 C1 C8 C9 146.8(3) . . . . ?
Fe1 C1 C8 C9 -96.0(3) . . . . ?
S C1 C8 C13 -133.0(3) . . . . ?
Fe2 C1 C8 C13 -33.2(4) . . . . ?
Fe1 C1 C8 C13 84.0(3) . . . . ?
C13 C8 C9 C10 0.3(5) . . . . ?
C1 C8 C9 C10 -179.7(3) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C12 -1.6(6) . . . . ?
C10 C11 C12 C13 2.5(6) . . . . ?
C11 C12 C13 C8 -2.0(5) . . . . ?
C9 C8 C13 C12 0.6(5) . . . . ?
C1 C8 C13 C12 -179.4(3) . . . . ?
C3 Fe1 C15 O15 7(5) . . . . ?
C4 Fe1 C15 O15 108(5) . . . . ?
C2 Fe1 C15 O15 -63(5) . . . . ?
C1 Fe1 C15 O15 -161(5) . . . . ?
Fe2 Fe1 C15 O15 -115(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.070