# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Sascha Ott'
_publ_contact_author_address     
;
Department of Organic Chemistry
Uppsala University
Institute of Chemistry
PO Box 599
Uppsala
75124
SWEDEN
;

_publ_contact_author_email       SASCHA.OTT@FKI.UU.SE

_publ_section_title              
;
Iron Hydrogenase Active Site Mimic Holding a Proton
and a Hydride
;

_publ_section_references         
;

Sheldrick, G.M. (1990). Acta Cryst. A46, 467-473

Sheldrick, G.M. (1997). SHELXL97,
University of Gottingen, Germany.

Stoe, (1997). STOE & Cie GmbH, Darmstadt, Germany
IPDS diffractometer control software, version 2.78,
XRED, version 1.09
;
loop_
_publ_author_name
'Sascha Ott'
'Gerriet Eilers'
'Lars Eriksson'
'Adolf Gogoll'
'Reiner Lomoth'
'Lennart Schwartz'

#
# End of additions.
#
# Below here comes the data for the two different compounds
# no additions made below...
#
#########################################
# This is the cif data for CCDC 283269
# compound I
#########################################

data_LOS2
_database_code_depnum_ccdc_archive 'CCDC 283269'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H29 Fe2 N1 O4 P2 S2'
_chemical_formula_sum            'C19 H29 Fe2 N1 O4 P2 S2'
_chemical_formula_weight         573.19

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   10.7622(14)
_cell_length_b                   19.773(3)
_cell_length_c                   11.7983(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.390(15)
_cell_angle_gamma                90.00
_cell_volume                     2510.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1411
_cell_measurement_theta_min      5.0
_cell_measurement_theta_max      24.9

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'X-RED version 1.09,(STOE, 1997)'

_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  'STOE IPDS'
_diffrn_measurement_method       'area detector \f-scans'
_diffrn_detector_area_resol_mean 6.0
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16225
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_sigmaI/netI    0.0986
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.94
_reflns_number_total             4834
_reflns_number_gt                3035
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Expose (STOE, 1997)'
_computing_cell_refinement       'Cell (STOE, 1997)'
_computing_data_reduction        'Integrate (STOE, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0958P)^2^] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4834
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1650
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_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 0.57701(8) 0.17524(4) 0.42781(8) 0.0211(2) Uani 1 1 d . . .
Fe2 Fe 0.81268(8) 0.16388(4) 0.42952(7) 0.0191(2) Uani 1 1 d . . .
S1 S 0.69899(14) 0.18854(7) 0.27357(13) 0.0211(3) Uani 1 1 d . . .
S2 S 0.68039(14) 0.07678(7) 0.44833(13) 0.0215(3) Uani 1 1 d . . .
P2 P 0.88569(16) 0.14206(8) 0.60263(14) 0.0241(4) Uani 1 1 d . . .
C21 C 0.7754(7) 0.1255(3) 0.7149(6) 0.0353(17) Uani 1 1 d . . .
H21A H 0.7276 0.0859 0.6964 0.053 Uiso 1 1 calc R . .
H21B H 0.7208 0.1636 0.7228 0.053 Uiso 1 1 calc R . .
H21C H 0.8194 0.1182 0.7849 0.053 Uiso 1 1 calc R . .
C22 C 0.9854(7) 0.2065(4) 0.6650(7) 0.0387(18) Uani 1 1 d . . .
H22A H 0.9380 0.2468 0.6780 0.058 Uiso 1 1 calc R . .
H22B H 1.0524 0.2163 0.6142 0.058 Uiso 1 1 calc R . .
H22C H 1.0186 0.1903 0.7357 0.058 Uiso 1 1 calc R . .
C23 C 0.9847(8) 0.0678(4) 0.6113(7) 0.046(2) Uani 1 1 d . . .
H23A H 1.0172 0.0635 0.6869 0.069 Uiso 1 1 calc R . .
H23B H 1.0522 0.0723 0.5590 0.069 Uiso 1 1 calc R . .
H23C H 0.9371 0.0282 0.5925 0.069 Uiso 1 1 calc R . .
P1 P 0.39468(15) 0.15395(8) 0.34675(16) 0.0281(4) Uani 1 1 d . . .
C31 C 0.3357(7) 0.0680(3) 0.3532(8) 0.0411(19) Uani 1 1 d . . .
H31A H 0.2541 0.0664 0.3200 0.062 Uiso 1 1 calc R . .
H31B H 0.3317 0.0538 0.4309 0.062 Uiso 1 1 calc R . .
H31C H 0.3901 0.0385 0.3123 0.062 Uiso 1 1 calc R . .
C32 C 0.2709(7) 0.2028(5) 0.4124(10) 0.064(3) Uani 1 1 d . . .
H32A H 0.2900 0.2502 0.4076 0.096 Uiso 1 1 calc R . .
H32B H 0.2635 0.1900 0.4906 0.096 Uiso 1 1 calc R . .
H32C H 0.1938 0.1941 0.3737 0.096 Uiso 1 1 calc R . .
C33 C 0.3742(7) 0.1741(4) 0.1985(7) 0.048(2) Uani 1 1 d . . .
H33A H 0.4310 0.1478 0.1542 0.072 Uiso 1 1 calc R . .
H33B H 0.3902 0.2213 0.1867 0.072 Uiso 1 1 calc R . .
H33C H 0.2905 0.1639 0.1756 0.072 Uiso 1 1 calc R . .
C1 C 0.5177(7) 0.1637(3) 0.5618(7) 0.0365(17) Uani 1 1 d . . .
O1 O 0.4724(6) 0.1545(3) 0.6527(5) 0.0536(15) Uani 1 1 d . . .
C2 C 0.5592(6) 0.2639(3) 0.4330(6) 0.0273(14) Uani 1 1 d . . .
O2 O 0.5477(5) 0.3221(2) 0.4353(5) 0.0397(12) Uani 1 1 d . . .
C3 C 0.8470(6) 0.2505(3) 0.4497(5) 0.0260(14) Uani 1 1 d . . .
O3 O 0.8704(5) 0.3066(2) 0.4643(5) 0.0412(13) Uani 1 1 d . . .
C4 C 0.9434(6) 0.1305(3) 0.3577(5) 0.0273(14) Uani 1 1 d . . .
O4 O 1.0240(5) 0.1099(3) 0.3049(5) 0.0452(13) Uani 1 1 d . . .
C5 C 0.6950(6) 0.1147(3) 0.1811(5) 0.0242(13) Uani 1 1 d . . .
H5A H 0.6631 0.1284 0.1075 0.029 Uiso 1 1 calc R . .
H5B H 0.7794 0.0988 0.1705 0.029 Uiso 1 1 calc R . .
C6 C 0.6762(6) 0.0255(3) 0.3183(6) 0.0264(14) Uani 1 1 d . . .
H6A H 0.7605 0.0128 0.2988 0.032 Uiso 1 1 calc R . .
H6B H 0.6304 -0.0158 0.3332 0.032 Uiso 1 1 calc R . .
N10 N 0.6201(5) 0.0592(2) 0.2226(5) 0.0256(12) Uani 1 1 d . . .
C11 C 0.5854(6) 0.0118(3) 0.1314(6) 0.0278(14) Uani 1 1 d . . .
H11A H 0.5381 0.0365 0.0745 0.033 Uiso 1 1 calc R . .
H11B H 0.5310 -0.0224 0.1628 0.033 Uiso 1 1 calc R . .
C12 C 0.6928(6) -0.0235(3) 0.0732(5) 0.0240(13) Uani 1 1 d . . .
C13 C 0.7488(6) 0.0055(3) -0.0216(6) 0.0312(15) Uani 1 1 d . . .
H13 H 0.7165 0.0454 -0.0513 0.037 Uiso 1 1 calc R . .
C14 C 0.8517(7) -0.0238(4) -0.0727(6) 0.0368(16) Uani 1 1 d . . .
H14 H 0.8887 -0.0032 -0.1348 0.044 Uiso 1 1 calc R . .
C15 C 0.8990(6) -0.0846(3) -0.0294(6) 0.0349(16) Uani 1 1 d . . .
H15 H 0.9680 -0.1048 -0.0622 0.042 Uiso 1 1 calc R . .
C16 C 0.8417(7) -0.1142(3) 0.0627(6) 0.0371(17) Uani 1 1 d . . .
H16 H 0.8722 -0.1549 0.0912 0.045 Uiso 1 1 calc R . .
C17 C 0.7392(7) -0.0843(3) 0.1132(6) 0.0314(15) Uani 1 1 d . . .
H17 H 0.7015 -0.1053 0.1746 0.038 Uiso 1 1 calc R . .

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 0.0214(4) 0.0182(4) 0.0239(5) -0.0004(3) 0.0002(4) -0.0010(3)
Fe2 0.0209(4) 0.0174(4) 0.0189(5) -0.0017(3) -0.0039(3) -0.0014(3)
S1 0.0259(7) 0.0174(6) 0.0200(8) 0.0024(6) -0.0033(6) -0.0026(6)
S2 0.0292(8) 0.0169(6) 0.0183(8) 0.0004(6) -0.0023(6) -0.0014(6)
P2 0.0313(8) 0.0213(7) 0.0196(9) -0.0036(6) -0.0058(7) 0.0061(6)
C21 0.059(5) 0.027(3) 0.020(4) 0.000(3) -0.004(3) -0.001(3)
C22 0.043(4) 0.040(4) 0.033(4) -0.004(3) -0.019(3) -0.001(3)
C23 0.065(5) 0.039(4) 0.034(4) -0.008(3) -0.017(4) 0.026(4)
P1 0.0220(8) 0.0207(8) 0.0416(11) 0.0017(7) -0.0037(7) -0.0025(6)
C31 0.031(4) 0.028(3) 0.064(5) 0.010(3) -0.005(4) -0.010(3)
C32 0.023(4) 0.060(5) 0.107(9) -0.031(5) -0.007(5) 0.009(4)
C33 0.033(4) 0.051(4) 0.059(6) 0.017(4) -0.019(4) -0.014(3)
C1 0.029(4) 0.031(3) 0.049(5) -0.007(3) -0.001(3) 0.003(3)
O1 0.057(4) 0.057(4) 0.047(4) 0.008(3) 0.017(3) 0.004(3)
C2 0.030(3) 0.029(3) 0.023(4) -0.004(3) 0.002(3) 0.000(3)
O2 0.054(3) 0.019(2) 0.045(3) -0.006(2) -0.002(3) 0.000(2)
C3 0.029(3) 0.033(3) 0.017(3) 0.004(3) -0.004(3) -0.005(3)
O3 0.058(3) 0.023(2) 0.043(3) 0.000(2) -0.017(3) -0.013(2)
C4 0.033(4) 0.036(3) 0.013(3) -0.002(3) -0.002(3) -0.005(3)
O4 0.034(3) 0.067(4) 0.036(3) -0.015(3) 0.009(2) 0.006(3)
C5 0.026(3) 0.025(3) 0.022(4) -0.002(2) -0.003(3) -0.001(2)
C6 0.029(3) 0.019(3) 0.031(4) -0.005(3) -0.004(3) -0.003(2)
N10 0.028(3) 0.018(2) 0.030(3) -0.004(2) -0.009(2) -0.001(2)
C11 0.028(3) 0.026(3) 0.029(4) -0.007(3) -0.005(3) -0.002(3)
C12 0.024(3) 0.027(3) 0.021(3) -0.008(3) -0.008(3) -0.005(2)
C13 0.042(4) 0.020(3) 0.032(4) 0.000(3) -0.006(3) 0.002(3)
C14 0.040(4) 0.039(4) 0.031(4) 0.001(3) 0.003(3) 0.003(3)
C15 0.031(4) 0.036(4) 0.038(4) -0.010(3) -0.002(3) 0.006(3)
C16 0.046(4) 0.028(3) 0.037(4) 0.000(3) -0.012(4) 0.011(3)
C17 0.042(4) 0.024(3) 0.028(4) 0.001(3) -0.004(3) -0.005(3)

_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 1.724(9) . ?
Fe1 C2 1.766(6) . ?
Fe1 P1 2.2174(18) . ?
Fe1 S2 2.2546(16) . ?
Fe1 S1 2.2663(18) . ?
Fe1 Fe2 2.5461(12) . ?
Fe2 C3 1.767(6) . ?
Fe2 C4 1.774(7) . ?
Fe2 P2 2.2255(18) . ?
Fe2 S2 2.2465(16) . ?
Fe2 S1 2.2560(17) . ?
S1 C5 1.823(6) . ?
S2 C6 1.840(6) . ?
P2 C21 1.814(8) . ?
P2 C23 1.817(7) . ?
P2 C22 1.818(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
P1 C33 1.806(8) . ?
P1 C31 1.815(6) . ?
P1 C32 1.823(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C1 O1 1.196(10) . ?
C2 O2 1.157(8) . ?
C3 O3 1.150(8) . ?
C4 O4 1.147(8) . ?
C5 N10 1.449(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N10 1.440(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N10 C11 1.474(8) . ?
C11 C12 1.518(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.384(9) . ?
C12 C13 1.397(10) . ?
C13 C14 1.391(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.401(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?

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 C2 93.4(3) . . ?
C1 Fe1 P1 92.2(2) . . ?
C2 Fe1 P1 96.2(2) . . ?
C1 Fe1 S2 88.4(2) . . ?
C2 Fe1 S2 155.2(2) . . ?
P1 Fe1 S2 108.48(6) . . ?
C1 Fe1 S1 166.3(2) . . ?
C2 Fe1 S1 88.6(2) . . ?
P1 Fe1 S1 101.04(7) . . ?
S2 Fe1 S1 84.17(6) . . ?
C1 Fe1 Fe2 110.9(2) . . ?
C2 Fe1 Fe2 101.3(2) . . ?
P1 Fe1 Fe2 149.91(7) . . ?
S2 Fe1 Fe2 55.40(5) . . ?
S1 Fe1 Fe2 55.54(5) . . ?
C3 Fe2 C4 105.1(3) . . ?
C3 Fe2 P2 89.5(2) . . ?
C4 Fe2 P2 95.2(2) . . ?
C3 Fe2 S2 149.5(2) . . ?
C4 Fe2 S2 105.5(2) . . ?
P2 Fe2 S2 88.90(6) . . ?
C3 Fe2 S1 90.7(2) . . ?
C4 Fe2 S1 96.8(2) . . ?
P2 Fe2 S1 167.55(7) . . ?
S2 Fe2 S1 84.59(6) . . ?
C3 Fe2 Fe1 97.0(2) . . ?
C4 Fe2 Fe1 145.3(2) . . ?
P2 Fe2 Fe1 111.71(6) . . ?
S2 Fe2 Fe1 55.70(5) . . ?
S1 Fe2 Fe1 55.93(5) . . ?
C5 S1 Fe2 109.0(2) . . ?
C5 S1 Fe1 112.1(2) . . ?
Fe2 S1 Fe1 68.53(5) . . ?
C6 S2 Fe2 110.6(2) . . ?
C6 S2 Fe1 112.2(2) . . ?
Fe2 S2 Fe1 68.90(5) . . ?
C21 P2 C23 101.5(4) . . ?
C21 P2 C22 102.6(4) . . ?
C23 P2 C22 101.5(4) . . ?
C21 P2 Fe2 118.4(2) . . ?
C23 P2 Fe2 114.3(3) . . ?
C22 P2 Fe2 116.1(3) . . ?
P2 C21 H21A 109.5 . . ?
P2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P2 C22 H22A 109.5 . . ?
P2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23A 109.5 . . ?
P2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C33 P1 C31 101.9(4) . . ?
C33 P1 C32 102.1(5) . . ?
C31 P1 C32 102.8(4) . . ?
C33 P1 Fe1 118.5(2) . . ?
C31 P1 Fe1 117.9(2) . . ?
C32 P1 Fe1 111.3(3) . . ?
P1 C31 H31A 109.5 . . ?
P1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P1 C32 H32A 109.5 . . ?
P1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P1 C33 H33A 109.5 . . ?
P1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C1 Fe1 177.4(7) . . ?
O2 C2 Fe1 179.4(6) . . ?
O3 C3 Fe2 179.0(6) . . ?
O4 C4 Fe2 175.6(6) . . ?
N10 C5 S1 114.5(5) . . ?
N10 C5 H5A 108.6 . . ?
S1 C5 H5A 108.6 . . ?
N10 C5 H5B 108.6 . . ?
S1 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
N10 C6 S2 113.9(4) . . ?
N10 C6 H6A 108.8 . . ?
S2 C6 H6A 108.8 . . ?
N10 C6 H6B 108.8 . . ?
S2 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C6 N10 C5 112.7(5) . . ?
C6 N10 C11 112.4(5) . . ?
C5 N10 C11 111.9(5) . . ?
N10 C11 C12 115.6(5) . . ?
N10 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
N10 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
C17 C12 C13 118.2(6) . . ?
C17 C12 C11 121.3(6) . . ?
C13 C12 C11 120.5(6) . . ?
C14 C13 C12 121.6(6) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 119.3(7) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 119.1(7) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 121.0(6) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C12 C17 C16 120.6(7) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?

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 C3 -92.4(3) . . . . ?
C2 Fe1 Fe2 C3 5.6(3) . . . . ?
P1 Fe1 Fe2 C3 129.9(2) . . . . ?
S2 Fe1 Fe2 C3 -165.1(2) . . . . ?
S1 Fe1 Fe2 C3 86.1(2) . . . . ?
C1 Fe1 Fe2 C4 137.9(4) . . . . ?
C2 Fe1 Fe2 C4 -124.0(4) . . . . ?
P1 Fe1 Fe2 C4 0.3(4) . . . . ?
S2 Fe1 Fe2 C4 65.3(4) . . . . ?
S1 Fe1 Fe2 C4 -43.6(4) . . . . ?
C1 Fe1 Fe2 P2 -0.1(2) . . . . ?
C2 Fe1 Fe2 P2 98.0(2) . . . . ?
P1 Fe1 Fe2 P2 -137.76(12) . . . . ?
S2 Fe1 Fe2 P2 -72.75(7) . . . . ?
S1 Fe1 Fe2 P2 178.37(7) . . . . ?
C1 Fe1 Fe2 S2 72.6(2) . . . . ?
C2 Fe1 Fe2 S2 170.7(2) . . . . ?
P1 Fe1 Fe2 S2 -65.02(13) . . . . ?
S1 Fe1 Fe2 S2 -108.88(7) . . . . ?
C1 Fe1 Fe2 S1 -178.5(2) . . . . ?
C2 Fe1 Fe2 S1 -80.4(2) . . . . ?
P1 Fe1 Fe2 S1 43.87(12) . . . . ?
S2 Fe1 Fe2 S1 108.88(7) . . . . ?
C3 Fe2 S1 C5 154.9(3) . . . . ?
C4 Fe2 S1 C5 49.7(3) . . . . ?
P2 Fe2 S1 C5 -114.0(4) . . . . ?
S2 Fe2 S1 C5 -55.3(2) . . . . ?
Fe1 Fe2 S1 C5 -107.0(2) . . . . ?
C3 Fe2 S1 Fe1 -98.0(2) . . . . ?
C4 Fe2 S1 Fe1 156.7(2) . . . . ?
P2 Fe2 S1 Fe1 -7.0(3) . . . . ?
S2 Fe2 S1 Fe1 51.73(5) . . . . ?
C1 Fe1 S1 C5 108.5(10) . . . . ?
C2 Fe1 S1 C5 -152.7(3) . . . . ?
P1 Fe1 S1 C5 -56.7(2) . . . . ?
S2 Fe1 S1 C5 51.1(2) . . . . ?
Fe2 Fe1 S1 C5 102.6(2) . . . . ?
C1 Fe1 S1 Fe2 5.9(10) . . . . ?
C2 Fe1 S1 Fe2 104.7(2) . . . . ?
P1 Fe1 S1 Fe2 -159.27(6) . . . . ?
S2 Fe1 S1 Fe2 -51.53(5) . . . . ?
C3 Fe2 S2 C6 136.9(4) . . . . ?
C4 Fe2 S2 C6 -40.8(3) . . . . ?
P2 Fe2 S2 C6 -135.9(2) . . . . ?
S1 Fe2 S2 C6 54.7(2) . . . . ?
Fe1 Fe2 S2 C6 106.7(2) . . . . ?
C3 Fe2 S2 Fe1 30.2(4) . . . . ?
C4 Fe2 S2 Fe1 -147.5(2) . . . . ?
P2 Fe2 S2 Fe1 117.45(6) . . . . ?
S1 Fe2 S2 Fe1 -51.93(5) . . . . ?
C1 Fe1 S2 C6 138.6(3) . . . . ?
C2 Fe1 S2 C6 -126.7(6) . . . . ?
P1 Fe1 S2 C6 46.9(2) . . . . ?
S1 Fe1 S2 C6 -52.9(2) . . . . ?
Fe2 Fe1 S2 C6 -104.5(2) . . . . ?
C1 Fe1 S2 Fe2 -116.9(2) . . . . ?
C2 Fe1 S2 Fe2 -22.2(5) . . . . ?
P1 Fe1 S2 Fe2 151.37(7) . . . . ?
S1 Fe1 S2 Fe2 51.65(5) . . . . ?
C3 Fe2 P2 C21 104.3(3) . . . . ?
C4 Fe2 P2 C21 -150.6(3) . . . . ?
S2 Fe2 P2 C21 -45.2(3) . . . . ?
S1 Fe2 P2 C21 13.2(4) . . . . ?
Fe1 Fe2 P2 C21 6.9(3) . . . . ?
C3 Fe2 P2 C23 -136.1(4) . . . . ?
C4 Fe2 P2 C23 -31.1(4) . . . . ?
S2 Fe2 P2 C23 74.4(3) . . . . ?
S1 Fe2 P2 C23 132.7(4) . . . . ?
Fe1 Fe2 P2 C23 126.5(3) . . . . ?
C3 Fe2 P2 C22 -18.5(4) . . . . ?
C4 Fe2 P2 C22 86.6(4) . . . . ?
S2 Fe2 P2 C22 -168.0(3) . . . . ?
S1 Fe2 P2 C22 -109.6(4) . . . . ?
Fe1 Fe2 P2 C22 -115.9(3) . . . . ?
C1 Fe1 P1 C33 167.1(4) . . . . ?
C2 Fe1 P1 C33 73.4(4) . . . . ?
S2 Fe1 P1 C33 -103.9(3) . . . . ?
S1 Fe1 P1 C33 -16.4(3) . . . . ?
Fe2 Fe1 P1 C33 -52.0(4) . . . . ?
C1 Fe1 P1 C31 -69.3(4) . . . . ?
C2 Fe1 P1 C31 -162.9(4) . . . . ?
S2 Fe1 P1 C31 19.8(3) . . . . ?
S1 Fe1 P1 C31 107.3(3) . . . . ?
Fe2 Fe1 P1 C31 71.7(4) . . . . ?
C1 Fe1 P1 C32 49.1(5) . . . . ?
C2 Fe1 P1 C32 -44.5(5) . . . . ?
S2 Fe1 P1 C32 138.2(4) . . . . ?
S1 Fe1 P1 C32 -134.3(4) . . . . ?
Fe2 Fe1 P1 C32 -169.9(4) . . . . ?
C2 Fe1 C1 O1 109(14) . . . . ?
P1 Fe1 C1 O1 13(14) . . . . ?
S2 Fe1 C1 O1 -96(14) . . . . ?
S1 Fe1 C1 O1 -153(13) . . . . ?
Fe2 Fe1 C1 O1 -147(14) . . . . ?
C1 Fe1 C2 O2 -168(100) . . . . ?
P1 Fe1 C2 O2 -76(55) . . . . ?
S2 Fe1 C2 O2 98(55) . . . . ?
S1 Fe1 C2 O2 25(55) . . . . ?
Fe2 Fe1 C2 O2 80(55) . . . . ?
C4 Fe2 C3 O3 -81(41) . . . . ?
P2 Fe2 C3 O3 15(41) . . . . ?
S2 Fe2 C3 O3 102(41) . . . . ?
S1 Fe2 C3 O3 -178(100) . . . . ?
Fe1 Fe2 C3 O3 126(41) . . . . ?
C3 Fe2 C4 O4 -90(8) . . . . ?
P2 Fe2 C4 O4 179(100) . . . . ?
S2 Fe2 C4 O4 88(8) . . . . ?
S1 Fe2 C4 O4 2(8) . . . . ?
Fe1 Fe2 C4 O4 37(8) . . . . ?
Fe2 S1 C5 N10 71.4(4) . . . . ?
Fe1 S1 C5 N10 -2.5(5) . . . . ?
Fe2 S2 C6 N10 -68.5(5) . . . . ?
Fe1 S2 C6 N10 6.3(5) . . . . ?
S2 C6 N10 C5 69.0(6) . . . . ?
S2 C6 N10 C11 -163.4(4) . . . . ?
S1 C5 N10 C6 -71.5(6) . . . . ?
S1 C5 N10 C11 160.7(4) . . . . ?
C6 N10 C11 C12 -66.0(7) . . . . ?
C5 N10 C11 C12 62.0(7) . . . . ?
N10 C11 C12 C17 89.2(7) . . . . ?
N10 C11 C12 C13 -89.7(7) . . . . ?
C17 C12 C13 C14 -2.6(9) . . . . ?
C11 C12 C13 C14 176.4(6) . . . . ?
C12 C13 C14 C15 1.3(10) . . . . ?
C13 C14 C15 C16 0.4(10) . . . . ?
C14 C15 C16 C17 -0.7(10) . . . . ?
C13 C12 C17 C16 2.3(9) . . . . ?
C11 C12 C17 C16 -176.6(6) . . . . ?
C15 C16 C17 C12 -0.7(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.94
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.837
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.268

#===END

#########################################
# This is the cif data for CCDC 283270
# compound II
#########################################
data_LOS1
_database_code_depnum_ccdc_archive 'CCDC 283270'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H11 Fe2 N O6 S2'
_chemical_formula_sum            'C15 H11 Fe2 N O6 S2'
_chemical_formula_weight         477.07

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   I2/a
_symmetry_space_group_name_Hall  '-I 2ya'

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

_cell_length_a                   22.500(4)
_cell_length_b                   7.6642(9)
_cell_length_c                   23.869(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.74(2)
_cell_angle_gamma                90.00
_cell_volume                     3738.3(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    864
_cell_measurement_theta_min      4.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   'X-RED version 1.09,(STOE, 1997)'

_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  'STOE IPDS'
_diffrn_measurement_method       'area detector \f-scans'
_diffrn_detector_area_resol_mean 6.0
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13196
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         25.93
_reflns_number_total             3387
_reflns_number_gt                3194
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Expose (STOE, 1997)'
_computing_cell_refinement       'Cell (STOE, 1997)'
_computing_data_reduction        'Integrate (STOE, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0303P)^2^+2.2806P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3387
_refine_ls_number_parameters     235
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0530
_refine_ls_wR_factor_gt          0.0521
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.003
_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 0.872586(9) 0.57197(3) 0.197704(8) 0.01740(7) Uani 1 1 d U . .
Fe2 Fe 0.822689(10) 0.87019(3) 0.167177(9) 0.02127(7) Uani 1 1 d U . .
S1 S 0.798642(15) 0.64063(5) 0.102629(15) 0.02003(9) Uani 1 1 d U . .
S2 S 0.927040(16) 0.80652(5) 0.187000(14) 0.02074(9) Uani 1 1 d U . .
C1 C 0.91728(7) 0.5871(2) 0.27984(7) 0.0232(3) Uani 1 1 d U . .
O1 O 0.94346(6) 0.59434(17) 0.33222(5) 0.0350(3) Uani 1 1 d U . .
C2 C 0.80868(7) 0.4567(2) 0.20791(7) 0.0266(3) Uani 1 1 d U . .
O2 O 0.76765(6) 0.38666(19) 0.21469(6) 0.0448(3) Uani 1 1 d U . .
C7 C 0.91464(7) 0.3902(2) 0.18152(6) 0.0238(3) Uani 1 1 d U . .
O7 O 0.93910(6) 0.27280(17) 0.17136(5) 0.0365(3) Uani 1 1 d U . .
C4 C 0.80207(8) 1.0485(2) 0.11257(7) 0.0330(4) Uani 1 1 d U . .
O4 O 0.78853(8) 1.1576(2) 0.07745(7) 0.0554(4) Uani 1 1 d U . .
C3 C 0.74541(8) 0.8392(2) 0.17081(7) 0.0305(3) Uani 1 1 d U . .
O3 O 0.69666(6) 0.8160(2) 0.17368(6) 0.0477(3) Uani 1 1 d U . .
C8 C 0.85598(8) 0.9915(2) 0.23806(7) 0.0337(4) Uani 1 1 d U . .
O8 O 0.87922(8) 1.0673(2) 0.28305(6) 0.0569(4) Uani 1 1 d U . .
C6 C 0.93782(7) 0.7956(2) 0.11557(7) 0.0259(3) Uani 1 1 d U . .
H6A H 0.9197 0.9008 0.0920 0.031 Uiso 1 1 calc R . .
H6B H 0.9843 0.7945 0.1258 0.031 Uiso 1 1 calc R . .
C5 C 0.83739(7) 0.6566(2) 0.04929(6) 0.0249(3) Uani 1 1 d U . .
H5A H 0.8205 0.5637 0.0191 0.030 Uiso 1 1 calc R . .
H5B H 0.8246 0.7665 0.0273 0.030 Uiso 1 1 calc R . .
N10 N 0.90805(6) 0.64647(17) 0.07702(5) 0.0217(2) Uani 1 1 d U . .
C11 C 0.93185(8) 0.6307(2) 0.02799(7) 0.0281(3) Uani 1 1 d U . .
H11A H 0.9784 0.6551 0.0454 0.034 Uiso 1 1 calc R . .
H11B H 0.9100 0.7171 -0.0037 0.034 Uiso 1 1 calc R . .
C12 C 0.91975(7) 0.4525(2) -0.00083(7) 0.0238(3) Uani 1 1 d U . .
C13 C 0.88013(8) 0.4272(2) -0.06290(7) 0.0317(4) Uani 1 1 d U . .
H13 H 0.8587 0.5219 -0.0874 0.038 Uiso 1 1 calc R . .
C14 C 0.87204(8) 0.2620(3) -0.08891(8) 0.0371(4) Uani 1 1 d U . .
H14 H 0.8452 0.2468 -0.1306 0.044 Uiso 1 1 calc R . .
C15 C 0.90350(9) 0.1208(2) -0.05338(8) 0.0343(4) Uani 1 1 d U . .
H15 H 0.8981 0.0101 -0.0708 0.041 Uiso 1 1 calc R . .
C16 C 0.94351(8) 0.1449(2) 0.00886(7) 0.0312(3) Uani 1 1 d U . .
H16 H 0.9651 0.0500 0.0331 0.037 Uiso 1 1 calc R . .
C17 C 0.95134(7) 0.3084(2) 0.03482(7) 0.0269(3) Uani 1 1 d U . .
H17 H 0.9780 0.3229 0.0766 0.032 Uiso 1 1 calc R . .

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 0.01583(10) 0.02005(13) 0.01569(11) 0.00048(7) 0.00597(8) -0.00077(7)
Fe2 0.02339(11) 0.02189(13) 0.01865(11) -0.00087(7) 0.00890(8) 0.00323(8)
S1 0.01540(16) 0.0265(2) 0.01623(15) -0.00230(12) 0.00464(12) -0.00031(12)
S2 0.02007(16) 0.0235(2) 0.01761(16) -0.00218(13) 0.00682(13) -0.00509(13)
C1 0.0202(6) 0.0255(8) 0.0247(7) 0.0036(6) 0.0102(6) -0.0002(5)
O1 0.0318(6) 0.0510(8) 0.0183(5) 0.0026(5) 0.0065(5) -0.0026(5)
C2 0.0256(7) 0.0298(9) 0.0239(7) 0.0024(6) 0.0097(6) -0.0018(6)
O2 0.0355(6) 0.0520(9) 0.0509(8) 0.0074(6) 0.0219(6) -0.0138(6)
C7 0.0207(7) 0.0285(9) 0.0207(7) 0.0011(6) 0.0070(5) -0.0008(6)
O7 0.0376(6) 0.0340(7) 0.0391(6) 0.0006(5) 0.0171(5) 0.0113(5)
C4 0.0370(8) 0.0301(10) 0.0287(8) -0.0008(7) 0.0107(7) 0.0035(7)
O4 0.0693(10) 0.0407(9) 0.0458(8) 0.0178(7) 0.0139(7) 0.0071(7)
C3 0.0324(8) 0.0330(9) 0.0271(7) -0.0025(6) 0.0135(6) 0.0080(6)
O3 0.0324(6) 0.0647(10) 0.0541(8) -0.0068(7) 0.0261(6) 0.0032(6)
C8 0.0373(8) 0.0352(10) 0.0310(8) -0.0050(7) 0.0167(7) 0.0051(7)
O8 0.0622(9) 0.0649(11) 0.0383(7) -0.0271(7) 0.0159(7) 0.0006(7)
C6 0.0288(7) 0.0287(9) 0.0248(7) -0.0024(6) 0.0157(6) -0.0070(6)
C5 0.0241(7) 0.0350(9) 0.0153(6) -0.0013(6) 0.0078(5) 0.0021(6)
N10 0.0214(6) 0.0266(7) 0.0203(6) -0.0022(5) 0.0119(5) -0.0019(5)
C11 0.0371(8) 0.0275(9) 0.0296(8) 0.0010(6) 0.0237(7) -0.0005(6)
C12 0.0271(7) 0.0278(8) 0.0240(7) 0.0019(6) 0.0179(6) 0.0020(6)
C13 0.0338(8) 0.0342(10) 0.0257(8) 0.0065(6) 0.0110(6) 0.0098(7)
C14 0.0371(9) 0.0433(11) 0.0257(7) -0.0044(7) 0.0081(7) -0.0006(7)
C15 0.0404(9) 0.0292(9) 0.0399(9) -0.0048(7) 0.0232(8) -0.0031(7)
C16 0.0416(9) 0.0293(9) 0.0321(8) 0.0095(6) 0.0249(7) 0.0070(7)
C17 0.0318(8) 0.0330(9) 0.0203(7) 0.0047(6) 0.0151(6) 0.0044(6)

_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 C2 1.7890(15) . ?
Fe1 C1 1.7938(15) . ?
Fe1 C7 1.8143(16) . ?
Fe1 S1 2.2438(7) . ?
Fe1 S2 2.2494(5) . ?
Fe1 Fe2 2.5160(4) . ?
Fe2 C3 1.7927(17) . ?
Fe2 C8 1.7966(17) . ?
Fe2 C4 1.8097(18) . ?
Fe2 S2 2.2460(6) . ?
Fe2 S1 2.2504(5) . ?
S1 C5 1.8235(14) . ?
S2 C6 1.8217(14) . ?
C1 O1 1.1389(19) . ?
C2 O2 1.137(2) . ?
C7 O7 1.1326(19) . ?
C4 O4 1.132(2) . ?
C3 O3 1.141(2) . ?
C8 O8 1.137(2) . ?
C6 N10 1.4444(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 N10 1.4461(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
N10 C11 1.4818(18) . ?
C11 C12 1.502(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.386(2) . ?
C12 C17 1.394(2) . ?
C13 C14 1.388(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C1 89.88(7) . . ?
C2 Fe1 C7 99.80(7) . . ?
C1 Fe1 C7 100.28(7) . . ?
C2 Fe1 S1 87.45(5) . . ?
C1 Fe1 S1 158.34(5) . . ?
C7 Fe1 S1 101.35(5) . . ?
C2 Fe1 S2 156.50(5) . . ?
C1 Fe1 S2 89.41(5) . . ?
C7 Fe1 S2 103.43(5) . . ?
S1 Fe1 S2 84.623(19) . . ?
C2 Fe1 Fe2 101.61(5) . . ?
C1 Fe1 Fe2 103.65(5) . . ?
C7 Fe1 Fe2 147.70(5) . . ?
S1 Fe1 Fe2 56.079(12) . . ?
S2 Fe1 Fe2 55.903(15) . . ?
C3 Fe2 C8 93.07(7) . . ?
C3 Fe2 C4 99.98(8) . . ?
C8 Fe2 C4 99.65(8) . . ?
C3 Fe2 S2 155.60(6) . . ?
C8 Fe2 S2 85.81(6) . . ?
C4 Fe2 S2 104.25(6) . . ?
C3 Fe2 S1 88.25(5) . . ?
C8 Fe2 S1 159.31(6) . . ?
C4 Fe2 S1 100.46(6) . . ?
S2 Fe2 S1 84.55(2) . . ?
C3 Fe2 Fe1 100.96(6) . . ?
C8 Fe2 Fe1 103.76(6) . . ?
C4 Fe2 Fe1 147.49(5) . . ?
S2 Fe2 Fe1 56.029(12) . . ?
S1 Fe2 Fe1 55.832(18) . . ?
C5 S1 Fe1 110.68(5) . . ?
C5 S1 Fe2 112.17(5) . . ?
Fe1 S1 Fe2 68.089(16) . . ?
C6 S2 Fe2 110.47(5) . . ?
C6 S2 Fe1 111.22(5) . . ?
Fe2 S2 Fe1 68.068(15) . . ?
O1 C1 Fe1 177.24(13) . . ?
O2 C2 Fe1 178.59(16) . . ?
O7 C7 Fe1 177.50(14) . . ?
O4 C4 Fe2 178.56(18) . . ?
O3 C3 Fe2 178.52(17) . . ?
O8 C8 Fe2 177.57(15) . . ?
N10 C6 S2 115.12(10) . . ?
N10 C6 H6A 108.5 . . ?
S2 C6 H6A 108.5 . . ?
N10 C6 H6B 108.5 . . ?
S2 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N10 C5 S1 115.59(10) . . ?
N10 C5 H5A 108.4 . . ?
S1 C5 H5A 108.4 . . ?
N10 C5 H5B 108.4 . . ?
S1 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
C6 N10 C5 112.15(12) . . ?
C6 N10 C11 110.06(11) . . ?
C5 N10 C11 109.53(11) . . ?
N10 C11 C12 112.31(12) . . ?
N10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C17 118.49(15) . . ?
C13 C12 C11 121.93(14) . . ?
C17 C12 C11 119.51(13) . . ?
C12 C13 C14 120.73(15) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 120.32(15) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.38(16) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.40(15) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C12 120.67(14) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Fe1 Fe2 C3 1.39(7) . . . . ?
C1 Fe1 Fe2 C3 -91.34(7) . . . . ?
C7 Fe1 Fe2 C3 131.96(10) . . . . ?
S1 Fe1 Fe2 C3 80.27(5) . . . . ?
S2 Fe1 Fe2 C3 -171.13(5) . . . . ?
C2 Fe1 Fe2 C8 97.34(8) . . . . ?
C1 Fe1 Fe2 C8 4.61(7) . . . . ?
C7 Fe1 Fe2 C8 -132.09(10) . . . . ?
S1 Fe1 Fe2 C8 176.22(6) . . . . ?
S2 Fe1 Fe2 C8 -75.19(6) . . . . ?
C2 Fe1 Fe2 C4 -127.81(11) . . . . ?
C1 Fe1 Fe2 C4 139.45(11) . . . . ?
C7 Fe1 Fe2 C4 2.75(13) . . . . ?
S1 Fe1 Fe2 C4 -48.94(10) . . . . ?
S2 Fe1 Fe2 C4 59.66(10) . . . . ?
C2 Fe1 Fe2 S2 172.53(5) . . . . ?
C1 Fe1 Fe2 S2 79.79(5) . . . . ?
C7 Fe1 Fe2 S2 -56.90(9) . . . . ?
S1 Fe1 Fe2 S2 -108.60(2) . . . . ?
C2 Fe1 Fe2 S1 -78.88(5) . . . . ?
C1 Fe1 Fe2 S1 -171.61(5) . . . . ?
C7 Fe1 Fe2 S1 51.69(9) . . . . ?
S2 Fe1 Fe2 S1 108.60(2) . . . . ?
C2 Fe1 S1 C5 -147.74(8) . . . . ?
C1 Fe1 S1 C5 129.03(14) . . . . ?
C7 Fe1 S1 C5 -48.25(8) . . . . ?
S2 Fe1 S1 C5 54.40(6) . . . . ?
Fe2 Fe1 S1 C5 106.43(6) . . . . ?
C2 Fe1 S1 Fe2 105.83(5) . . . . ?
C1 Fe1 S1 Fe2 22.60(13) . . . . ?
C7 Fe1 S1 Fe2 -154.68(5) . . . . ?
S2 Fe1 S1 Fe2 -52.029(15) . . . . ?
C3 Fe2 S1 C5 151.18(7) . . . . ?
C8 Fe2 S1 C5 -114.76(16) . . . . ?
C4 Fe2 S1 C5 51.36(8) . . . . ?
S2 Fe2 S1 C5 -52.16(5) . . . . ?
Fe1 Fe2 S1 C5 -104.31(5) . . . . ?
C3 Fe2 S1 Fe1 -104.51(5) . . . . ?
C8 Fe2 S1 Fe1 -10.45(15) . . . . ?
C4 Fe2 S1 Fe1 155.67(6) . . . . ?
S2 Fe2 S1 Fe1 52.147(18) . . . . ?
C3 Fe2 S2 C6 126.92(14) . . . . ?
C8 Fe2 S2 C6 -144.88(8) . . . . ?
C4 Fe2 S2 C6 -45.98(8) . . . . ?
S1 Fe2 S2 C6 53.46(6) . . . . ?
Fe1 Fe2 S2 C6 105.43(6) . . . . ?
C3 Fe2 S2 Fe1 21.49(13) . . . . ?
C8 Fe2 S2 Fe1 109.69(6) . . . . ?
C4 Fe2 S2 Fe1 -151.41(6) . . . . ?
S1 Fe2 S2 Fe1 -51.976(15) . . . . ?
C2 Fe1 S2 C6 -123.00(13) . . . . ?
C1 Fe1 S2 C6 148.66(7) . . . . ?
C7 Fe1 S2 C6 48.23(7) . . . . ?
S1 Fe1 S2 C6 -52.18(6) . . . . ?
Fe2 Fe1 S2 C6 -104.36(6) . . . . ?
C2 Fe1 S2 Fe2 -18.64(12) . . . . ?
C1 Fe1 S2 Fe2 -106.97(5) . . . . ?
C7 Fe1 S2 Fe2 152.60(5) . . . . ?
S1 Fe1 S2 Fe2 52.181(17) . . . . ?
C2 Fe1 C1 O1 -11(3) . . . . ?
C7 Fe1 C1 O1 -111(3) . . . . ?
S1 Fe1 C1 O1 72(3) . . . . ?
S2 Fe1 C1 O1 146(3) . . . . ?
Fe2 Fe1 C1 O1 91(3) . . . . ?
C1 Fe1 C2 O2 77(6) . . . . ?
C7 Fe1 C2 O2 177(100) . . . . ?
S1 Fe1 C2 O2 -82(6) . . . . ?
S2 Fe1 C2 O2 -12(6) . . . . ?
Fe2 Fe1 C2 O2 -27(6) . . . . ?
C2 Fe1 C7 O7 7(3) . . . . ?
C1 Fe1 C7 O7 99(3) . . . . ?
S1 Fe1 C7 O7 -82(3) . . . . ?
S2 Fe1 C7 O7 -169(3) . . . . ?
Fe2 Fe1 C7 O7 -124(3) . . . . ?
C3 Fe2 C4 O4 -77(7) . . . . ?
C8 Fe2 C4 O4 -172(100) . . . . ?
S2 Fe2 C4 O4 100(7) . . . . ?
S1 Fe2 C4 O4 13(7) . . . . ?
Fe1 Fe2 C4 O4 52(7) . . . . ?
C8 Fe2 C3 O3 -97(6) . . . . ?
C4 Fe2 C3 O3 163(6) . . . . ?
S2 Fe2 C3 O3 -10(6) . . . . ?
S1 Fe2 C3 O3 63(6) . . . . ?
Fe1 Fe2 C3 O3 8(6) . . . . ?
C3 Fe2 C8 O8 162(4) . . . . ?
C4 Fe2 C8 O8 -97(4) . . . . ?
S2 Fe2 C8 O8 7(4) . . . . ?
S1 Fe2 C8 O8 69(4) . . . . ?
Fe1 Fe2 C8 O8 60(4) . . . . ?
Fe2 S2 C6 N10 -71.02(12) . . . . ?
Fe1 S2 C6 N10 2.56(13) . . . . ?
Fe1 S1 C5 N10 -7.77(13) . . . . ?
Fe2 S1 C5 N10 66.15(12) . . . . ?
S2 C6 N10 C5 70.09(14) . . . . ?
S2 C6 N10 C11 -167.71(11) . . . . ?
S1 C5 N10 C6 -67.12(15) . . . . ?
S1 C5 N10 C11 170.38(11) . . . . ?
C6 N10 C11 C12 162.34(13) . . . . ?
C5 N10 C11 C12 -73.92(16) . . . . ?
N10 C11 C12 C13 118.23(15) . . . . ?
N10 C11 C12 C17 -64.69(18) . . . . ?
C17 C12 C13 C14 0.1(2) . . . . ?
C11 C12 C13 C14 177.21(15) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 0.3(2) . . . . ?
C15 C16 C17 C12 -0.5(2) . . . . ?
C13 C12 C17 C16 0.3(2) . . . . ?
C11 C12 C17 C16 -176.93(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.927
_diffrn_reflns_theta_full        25.93
_diffrn_measured_fraction_theta_full 0.927
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.049