# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1431719'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Cp*Fe(?-η2:η2-bdt)(?-S2)FeCp*]'
_chemical_name_common            2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H34 Fe2 S4'
_chemical_formula_weight         586.47

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   27.672(16)
_cell_length_b                   13.486(8)
_cell_length_c                   17.289(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.191(8)
_cell_angle_gamma                90.00
_cell_volume                     5207(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2448
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_T_max  0.6788
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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       'pi 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            14112
_diffrn_reflns_av_R_equivalents  0.1145
_diffrn_reflns_av_sigmaI/netI    0.1364
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.67
_reflns_number_total             4944
_reflns_number_gt                2687
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0650P)²+3.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4944
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1617
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.37937(5) 0.28696(7) 0.49306(8) 0.0260(3) Uani 1 1 d . . .
Fe2 Fe 0.28354(5) 0.28672(7) 0.25009(8) 0.0269(3) Uani 1 1 d . . .
S1 S 0.37312(9) 0.37038(13) 0.36751(14) 0.0288(5) Uani 1 1 d . . .
S2 S 0.34350(10) 0.16915(14) 0.37027(15) 0.0323(5) Uani 1 1 d . . .
S3 S 0.23767(10) 0.33655(16) 0.30667(16) 0.0407(5) Uani 1 1 d . . .
S4 S 0.29364(10) 0.33333(16) 0.45023(15) 0.0395(5) Uani 1 1 d . . .
C1 C 0.2147(4) 0.2126(6) 0.1259(6) 0.0363(19) Uani 1 1 d . . .
C2 C 0.2046(3) 0.3156(6) 0.1145(5) 0.0334(18) Uani 1 1 d . . .
C3 C 0.2541(4) 0.3626(5) 0.1243(6) 0.0348(19) Uani 1 1 d . . .
C4 C 0.2940(4) 0.2850(5) 0.1353(6) 0.0340(19) Uani 1 1 d . . .
C5 C 0.2698(4) 0.1938(5) 0.1355(6) 0.039(2) Uani 1 1 d . . .
C6 C 0.1753(4) 0.1344(7) 0.1213(7) 0.058(3) Uani 1 1 d . . .
H6A H 0.1497 0.1089 0.0572 0.086 Uiso 1 1 calc R . .
H6B H 0.1512 0.1621 0.1391 0.086 Uiso 1 1 calc R . .
H6C H 0.1994 0.0816 0.1645 0.086 Uiso 1 1 calc R . .
C7 C 0.1484(4) 0.3673(7) 0.0891(7) 0.052(2) Uani 1 1 d . . .
H7A H 0.1197 0.3696 0.0207 0.078 Uiso 1 1 calc R . .
H7B H 0.1581 0.4336 0.1141 0.078 Uiso 1 1 calc R . .
H7C H 0.1318 0.3316 0.1164 0.078 Uiso 1 1 calc R . .
C8 C 0.2631(4) 0.4717(6) 0.1209(6) 0.050(2) Uani 1 1 d . . .
H8A H 0.2519 0.4891 0.0584 0.074 Uiso 1 1 calc R . .
H8B H 0.3045 0.4880 0.1682 0.074 Uiso 1 1 calc R . .
H8C H 0.2387 0.5078 0.1339 0.074 Uiso 1 1 calc R . .
C9 C 0.3472(4) 0.3004(7) 0.1355(6) 0.048(2) Uani 1 1 d . . .
H9A H 0.3346 0.3073 0.0708 0.073 Uiso 1 1 calc R . .
H9B H 0.3735 0.2444 0.1649 0.073 Uiso 1 1 calc R . .
H9C H 0.3678 0.3593 0.1710 0.073 Uiso 1 1 calc R . .
C10 C 0.2939(5) 0.0916(6) 0.1413(7) 0.057(3) Uani 1 1 d . . .
H10A H 0.2667 0.0572 0.0820 0.086 Uiso 1 1 calc R . .
H10B H 0.2980 0.0554 0.1928 0.086 Uiso 1 1 calc R . .
H10C H 0.3322 0.0971 0.1530 0.086 Uiso 1 1 calc R . .
C11 C 0.4249(4) 0.1980(5) 0.6160(5) 0.0328(19) Uani 1 1 d . . .
C12 C 0.4049(4) 0.2871(6) 0.6341(6) 0.0346(19) Uani 1 1 d . . .
C13 C 0.4331(3) 0.3683(5) 0.6223(5) 0.0311(18) Uani 1 1 d . . .
C14 C 0.4713(3) 0.3288(5) 0.5999(5) 0.0283(17) Uani 1 1 d . . .
C15 C 0.4674(3) 0.2241(5) 0.5974(5) 0.0297(18) Uani 1 1 d . . .
C16 C 0.4078(4) 0.0937(6) 0.6230(6) 0.049(2) Uani 1 1 d . . .
H16A H 0.4376 0.0674 0.6855 0.073 Uiso 1 1 calc R . .
H16B H 0.4054 0.0528 0.5753 0.073 Uiso 1 1 calc R . .
H16C H 0.3697 0.0947 0.6126 0.073 Uiso 1 1 calc R . .
C17 C 0.3656(4) 0.2920(7) 0.6675(6) 0.048(2) Uani 1 1 d . . .
H17A H 0.3901 0.2900 0.7363 0.072 Uiso 1 1 calc R . .
H17B H 0.3387 0.2365 0.6422 0.072 Uiso 1 1 calc R . .
H17C H 0.3430 0.3525 0.6455 0.072 Uiso 1 1 calc R . .
C18 C 0.4226(4) 0.4755(6) 0.6306(6) 0.050(2) Uani 1 1 d . . .
H18A H 0.4454 0.4937 0.6970 0.076 Uiso 1 1 calc R . .
H18B H 0.3808 0.4860 0.6011 0.076 Uiso 1 1 calc R . .
H18C H 0.4348 0.5155 0.5990 0.076 Uiso 1 1 calc R . .
C19 C 0.5114(4) 0.3904(6) 0.5872(6) 0.047(2) Uani 1 1 d . . .
H19A H 0.5436 0.4170 0.6480 0.070 Uiso 1 1 calc R . .
H19B H 0.4888 0.4438 0.5436 0.070 Uiso 1 1 calc R . .
H19C H 0.5275 0.3498 0.5619 0.070 Uiso 1 1 calc R . .
C20 C 0.5036(4) 0.1531(6) 0.5874(6) 0.044(2) Uani 1 1 d . . .
H20A H 0.5404 0.1406 0.6491 0.065 Uiso 1 1 calc R . .
H20B H 0.5121 0.1800 0.5453 0.065 Uiso 1 1 calc R . .
H20C H 0.4818 0.0921 0.5612 0.065 Uiso 1 1 calc R . .
C21 C 0.4039(4) 0.1833(5) 0.3613(5) 0.0326(19) Uani 1 1 d . . .
C22 C 0.4200(3) 0.2833(5) 0.3642(5) 0.0306(17) Uani 1 1 d . . .
C23 C 0.4681(4) 0.3065(6) 0.3613(6) 0.042(2) Uani 1 1 d . . .
H23A H 0.4793 0.3722 0.3639 0.050 Uiso 1 1 calc R . .
C24 C 0.4987(4) 0.2307(8) 0.3546(6) 0.055(3) Uani 1 1 d . . .
H24A H 0.5310 0.2459 0.3532 0.066 Uiso 1 1 calc R . .
C25 C 0.4828(4) 0.1324(7) 0.3498(6) 0.047(2) Uani 1 1 d . . .
H25A H 0.5037 0.0825 0.3439 0.057 Uiso 1 1 calc R . .
C26 C 0.4351(4) 0.1086(6) 0.3539(6) 0.048(2) Uani 1 1 d . . .
H26A H 0.4245 0.0427 0.3517 0.058 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 C11 2.094(7) . ?
Fe1 C12 2.100(8) . ?
Fe1 C13 2.117(8) . ?
Fe1 S4 2.120(3) . ?
Fe1 C14 2.157(8) . ?
Fe1 C15 2.173(8) . ?
Fe1 S2 2.351(2) . ?
Fe1 S1 2.359(2) . ?
Fe2 C3 2.085(8) . ?
Fe2 C2 2.091(8) . ?
Fe2 C1 2.099(8) . ?
Fe2 S3 2.118(2) . ?
Fe2 C4 2.167(8) . ?
Fe2 C5 2.179(8) . ?
Fe2 S2 2.348(2) . ?
Fe2 S1 2.366(2) . ?
S1 C22 1.776(7) . ?
S2 C21 1.779(8) . ?
S3 S4 2.005(3) . ?
C1 C2 1.408(10) . ?
C1 C5 1.456(11) . ?
C1 C6 1.485(11) . ?
C2 C3 1.426(11) . ?
C2 C7 1.513(11) . ?
C3 C4 1.448(11) . ?
C3 C8 1.500(10) . ?
C4 C5 1.401(10) . ?
C4 C9 1.484(10) . ?
C5 C10 1.508(11) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.434(10) . ?
C11 C15 1.435(11) . ?
C11 C16 1.511(10) . ?
C12 C13 1.429(10) . ?
C12 C17 1.503(10) . ?
C13 C14 1.424(10) . ?
C13 C18 1.499(10) . ?
C14 C15 1.414(10) . ?
C14 C19 1.503(10) . ?
C15 C20 1.467(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.381(10) . ?
C21 C22 1.411(10) . ?
C22 C23 1.398(11) . ?
C23 C24 1.375(12) . ?
C23 H23A 0.9300 . ?
C24 C25 1.384(12) . ?
C24 H24A 0.9300 . ?
C25 C26 1.400(12) . ?
C25 H25A 0.9300 . ?
C26 H26A 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
C11 Fe1 C12 40.0(3) . . ?
C11 Fe1 C13 66.4(3) . . ?
C12 Fe1 C13 39.6(3) . . ?
C11 Fe1 S4 113.7(2) . . ?
C12 Fe1 S4 86.8(2) . . ?
C13 Fe1 S4 99.2(2) . . ?
C11 Fe1 C14 65.3(3) . . ?
C12 Fe1 C14 65.6(3) . . ?
C13 Fe1 C14 38.9(3) . . ?
S4 Fe1 C14 137.1(2) . . ?
C11 Fe1 C15 39.3(3) . . ?
C12 Fe1 C15 66.0(3) . . ?
C13 Fe1 C15 65.2(3) . . ?
S4 Fe1 C15 151.7(2) . . ?
C14 Fe1 C15 38.1(3) . . ?
C11 Fe1 S2 102.1(2) . . ?
C12 Fe1 S2 136.2(2) . . ?
C13 Fe1 S2 164.1(2) . . ?
S4 Fe1 S2 95.47(9) . . ?
C14 Fe1 S2 127.3(2) . . ?
C15 Fe1 S2 98.9(2) . . ?
C11 Fe1 S1 151.7(2) . . ?
C12 Fe1 S1 149.3(2) . . ?
C13 Fe1 S1 110.4(2) . . ?
S4 Fe1 S1 94.53(9) . . ?
C14 Fe1 S1 94.13(19) . . ?
C15 Fe1 S1 112.8(2) . . ?
S2 Fe1 S1 74.27(8) . . ?
C3 Fe2 C2 39.9(3) . . ?
C3 Fe2 C1 66.9(3) . . ?
C2 Fe2 C1 39.3(3) . . ?
C3 Fe2 S3 110.8(2) . . ?
C2 Fe2 S3 86.8(2) . . ?
C1 Fe2 S3 101.2(2) . . ?
C3 Fe2 C4 39.8(3) . . ?
C2 Fe2 C4 65.9(3) . . ?
C1 Fe2 C4 65.8(3) . . ?
S3 Fe2 C4 150.0(2) . . ?
C3 Fe2 C5 65.3(3) . . ?
C2 Fe2 C5 65.3(3) . . ?
C1 Fe2 C5 39.7(3) . . ?
S3 Fe2 C5 140.5(3) . . ?
C4 Fe2 C5 37.6(3) . . ?
C3 Fe2 S2 153.0(2) . . ?
C2 Fe2 S2 147.4(2) . . ?
C1 Fe2 S2 108.9(2) . . ?
S3 Fe2 S2 96.24(10) . . ?
C4 Fe2 S2 113.4(2) . . ?
C5 Fe2 S2 94.0(2) . . ?
C3 Fe2 S1 103.1(2) . . ?
C2 Fe2 S1 138.1(2) . . ?
C1 Fe2 S1 164.4(2) . . ?
S3 Fe2 S1 93.57(10) . . ?
C4 Fe2 S1 98.8(2) . . ?
C5 Fe2 S1 125.9(3) . . ?
S2 Fe2 S1 74.20(8) . . ?
C22 S1 Fe1 93.2(3) . . ?
C22 S1 Fe2 94.1(3) . . ?
Fe1 S1 Fe2 91.86(8) . . ?
C21 S2 Fe2 93.5(3) . . ?
C21 S2 Fe1 95.1(3) . . ?
Fe2 S2 Fe1 92.50(9) . . ?
S4 S3 Fe2 109.23(13) . . ?
S3 S4 Fe1 109.02(11) . . ?
C2 C1 C5 107.2(7) . . ?
C2 C1 C6 127.9(8) . . ?
C5 C1 C6 124.7(8) . . ?
C2 C1 Fe2 70.0(4) . . ?
C5 C1 Fe2 73.1(4) . . ?
C6 C1 Fe2 126.0(6) . . ?
C1 C2 C3 108.9(7) . . ?
C1 C2 C7 125.5(7) . . ?
C3 C2 C7 125.5(7) . . ?
C1 C2 Fe2 70.7(4) . . ?
C3 C2 Fe2 69.8(5) . . ?
C7 C2 Fe2 128.7(6) . . ?
C2 C3 C4 107.4(6) . . ?
C2 C3 C8 126.9(8) . . ?
C4 C3 C8 125.7(8) . . ?
C2 C3 Fe2 70.2(4) . . ?
C4 C3 Fe2 73.2(4) . . ?
C8 C3 Fe2 123.4(6) . . ?
C5 C4 C3 107.9(7) . . ?
C5 C4 C9 126.6(7) . . ?
C3 C4 C9 125.2(7) . . ?
C5 C4 Fe2 71.7(4) . . ?
C3 C4 Fe2 67.1(4) . . ?
C9 C4 Fe2 131.6(6) . . ?
C4 C5 C1 108.4(7) . . ?
C4 C5 C10 127.7(8) . . ?
C1 C5 C10 123.9(8) . . ?
C4 C5 Fe2 70.7(4) . . ?
C1 C5 Fe2 67.2(4) . . ?
C10 C5 Fe2 129.1(6) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 108.5(6) . . ?
C12 C11 C16 125.7(7) . . ?
C15 C11 C16 125.7(7) . . ?
C12 C11 Fe1 70.3(4) . . ?
C15 C11 Fe1 73.3(4) . . ?
C16 C11 Fe1 125.8(6) . . ?
C13 C12 C11 107.2(7) . . ?
C13 C12 C17 127.1(7) . . ?
C11 C12 C17 125.5(7) . . ?
C13 C12 Fe1 70.8(4) . . ?
C11 C12 Fe1 69.8(4) . . ?
C17 C12 Fe1 128.5(6) . . ?
C14 C13 C12 108.0(6) . . ?
C14 C13 C18 127.2(7) . . ?
C12 C13 C18 124.8(7) . . ?
C14 C13 Fe1 72.1(4) . . ?
C12 C13 Fe1 69.6(4) . . ?
C18 C13 Fe1 123.1(6) . . ?
C15 C14 C13 109.1(6) . . ?
C15 C14 C19 126.6(7) . . ?
C13 C14 C19 124.2(7) . . ?
C15 C14 Fe1 71.5(4) . . ?
C13 C14 Fe1 69.0(4) . . ?
C19 C14 Fe1 128.2(5) . . ?
C14 C15 C11 107.2(6) . . ?
C14 C15 C20 127.7(7) . . ?
C11 C15 C20 124.9(7) . . ?
C14 C15 Fe1 70.3(4) . . ?
C11 C15 Fe1 67.4(4) . . ?
C20 C15 Fe1 131.7(6) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 120.0(8) . . ?
C26 C21 S2 127.0(6) . . ?
C22 C21 S2 113.0(5) . . ?
C23 C22 C21 120.0(7) . . ?
C23 C22 S1 125.6(6) . . ?
C21 C22 S1 114.4(6) . . ?
C24 C23 C22 118.9(8) . . ?
C24 C23 H23A 120.6 . . ?
C22 C23 H23A 120.6 . . ?
C23 C24 C25 121.9(9) . . ?
C23 C24 H24A 119.1 . . ?
C25 C24 H24A 119.1 . . ?
C24 C25 C26 119.5(8) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C21 C26 C25 119.8(8) . . ?
C21 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.67
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.379
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.159
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1431721'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ' [{Cp*(bdt)Fe}2(S2)]'
_chemical_name_common            4
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H38 Fe2 S6'
_chemical_formula_weight         726.68

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'
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                   11.0709(3)
_cell_length_b                   18.7405(5)
_cell_length_c                   8.3665(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.6040(10)
_cell_angle_gamma                90.00
_cell_volume                     1663.45(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6793
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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       'pi 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            5880
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2867
_reflns_number_gt                2469
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0542P)²+0.7579P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2867
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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 0.31629(3) 0.44105(2) 0.74988(4) 0.03274(15) Uani 1 1 d . . .
S1 S 0.18930(7) 0.46769(4) 0.90007(9) 0.0457(2) Uani 1 1 d . . .
S2 S 0.29762(7) 0.55083(4) 0.65575(9) 0.0432(2) Uani 1 1 d . . .
S3 S 0.49603(6) 0.45411(4) 0.94005(10) 0.0476(2) Uani 1 1 d . . .
C1 C 0.2254(3) 0.3399(2) 0.6855(5) 0.0633(10) Uani 1 1 d . . .
C2 C 0.2040(3) 0.3843(2) 0.5384(5) 0.0655(11) Uani 1 1 d . . .
C3 C 0.3224(3) 0.39806(17) 0.5121(4) 0.0500(8) Uani 1 1 d . . .
C4 C 0.4137(3) 0.36408(15) 0.6376(4) 0.0442(7) Uani 1 1 d . . .
C5 C 0.3556(3) 0.32870(16) 0.7437(4) 0.0500(8) Uani 1 1 d . . .
C6 C 0.1261(5) 0.3070(3) 0.7531(8) 0.138(3) Uani 1 1 d . . .
H6A H 0.1020 0.2615 0.7013 0.207 Uiso 1 1 calc R . .
H6B H 0.0538 0.3378 0.7297 0.207 Uiso 1 1 calc R . .
H6C H 0.1592 0.3008 0.8715 0.207 Uiso 1 1 calc R . .
C7 C 0.0776(4) 0.4078(3) 0.4277(7) 0.135(3) Uani 1 1 d . . .
H7A H 0.0465 0.3730 0.3416 0.202 Uiso 1 1 calc R . .
H7B H 0.0863 0.4530 0.3781 0.202 Uiso 1 1 calc R . .
H7C H 0.0194 0.4124 0.4929 0.202 Uiso 1 1 calc R . .
C8 C 0.3431(5) 0.4375(2) 0.3664(5) 0.0909(16) Uani 1 1 d . . .
H8A H 0.3409 0.4044 0.2780 0.136 Uiso 1 1 calc R . .
H8B H 0.4236 0.4608 0.3997 0.136 Uiso 1 1 calc R . .
H8C H 0.2779 0.4725 0.3282 0.136 Uiso 1 1 calc R . .
C9 C 0.5526(3) 0.3590(2) 0.6531(5) 0.0693(11) Uani 1 1 d . . .
H9A H 0.5674 0.3192 0.5889 0.104 Uiso 1 1 calc R . .
H9B H 0.5989 0.3524 0.7681 0.104 Uiso 1 1 calc R . .
H9C H 0.5799 0.4022 0.6122 0.104 Uiso 1 1 calc R . .
C10 C 0.4228(5) 0.2810(2) 0.8876(5) 0.1000(17) Uani 1 1 d . . .
H10A H 0.4263 0.2332 0.8476 0.150 Uiso 1 1 calc R . .
H10B H 0.3778 0.2810 0.9702 0.150 Uiso 1 1 calc R . .
H10C H 0.5069 0.2984 0.9363 0.150 Uiso 1 1 calc R . .
C11 C 0.1876(2) 0.56050(16) 0.9056(3) 0.0400(7) Uani 1 1 d . . .
C12 C 0.1334(3) 0.5983(2) 1.0127(4) 0.0534(8) Uani 1 1 d . . .
H12A H 0.0983 0.5737 1.0851 0.064 Uiso 1 1 calc R . .
C13 C 0.1324(3) 0.6717(2) 1.0106(4) 0.0593(9) Uani 1 1 d . . .
H13A H 0.0960 0.6965 1.0814 0.071 Uiso 1 1 calc R . .
C14 C 0.1848(3) 0.70884(19) 0.9047(4) 0.0569(9) Uani 1 1 d . . .
H14A H 0.1843 0.7585 0.9051 0.068 Uiso 1 1 calc R . .
C15 C 0.2380(3) 0.67262(17) 0.7982(4) 0.0487(7) Uani 1 1 d . . .
H15A H 0.2737 0.6980 0.7275 0.058 Uiso 1 1 calc R . .
C16 C 0.2385(2) 0.59827(15) 0.7958(3) 0.0370(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 2.134(3) . ?
Fe1 C1 2.142(3) . ?
Fe1 C5 2.154(3) . ?
Fe1 C3 2.165(3) . ?
Fe1 C4 2.169(3) . ?
Fe1 S3 2.1775(7) . ?
Fe1 S2 2.1913(8) . ?
Fe1 S1 2.1942(8) . ?
S1 C11 1.740(3) . ?
S2 C16 1.741(3) . ?
S3 S3 1.9804(15) 3_667 ?
C1 C5 1.399(5) . ?
C1 C2 1.448(6) . ?
C1 C6 1.504(5) . ?
C2 C3 1.414(5) . ?
C2 C7 1.506(5) . ?
C3 C4 1.386(4) . ?
C3 C8 1.498(5) . ?
C4 C5 1.402(4) . ?
C4 C9 1.510(4) . ?
C5 C10 1.514(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.399(4) . ?
C11 C12 1.404(4) . ?
C12 C13 1.377(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.378(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.379(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.394(4) . ?
C15 H15A 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 39.60(15) . . ?
C2 Fe1 C5 64.31(13) . . ?
C1 Fe1 C5 38.02(13) . . ?
C2 Fe1 C3 38.41(14) . . ?
C1 Fe1 C3 64.88(13) . . ?
C5 Fe1 C3 63.54(12) . . ?
C2 Fe1 C4 63.46(12) . . ?
C1 Fe1 C4 63.79(12) . . ?
C5 Fe1 C4 37.85(12) . . ?
C3 Fe1 C4 37.31(11) . . ?
C2 Fe1 S3 148.92(9) . . ?
C1 Fe1 S3 123.28(12) . . ?
C5 Fe1 S3 88.78(8) . . ?
C3 Fe1 S3 116.81(9) . . ?
C4 Fe1 S3 85.85(8) . . ?
C2 Fe1 S2 101.38(11) . . ?
C1 Fe1 S2 138.71(12) . . ?
C5 Fe1 S2 155.24(9) . . ?
C3 Fe1 S2 92.51(9) . . ?
C4 Fe1 S2 118.45(9) . . ?
S3 Fe1 S2 97.46(3) . . ?
C2 Fe1 S1 105.75(11) . . ?
C1 Fe1 S1 90.77(9) . . ?
C5 Fe1 S1 113.78(9) . . ?
C3 Fe1 S1 143.54(9) . . ?
C4 Fe1 S1 151.45(9) . . ?
S3 Fe1 S1 99.05(3) . . ?
S2 Fe1 S1 88.98(3) . . ?
C11 S1 Fe1 104.84(10) . . ?
C16 S2 Fe1 104.63(10) . . ?
S3 S3 Fe1 111.51(5) 3_667 . ?
C5 C1 C2 106.5(3) . . ?
C5 C1 C6 126.8(5) . . ?
C2 C1 C6 126.5(4) . . ?
C5 C1 Fe1 71.44(17) . . ?
C2 C1 Fe1 69.88(18) . . ?
C6 C1 Fe1 127.5(3) . . ?
C3 C2 C1 107.6(3) . . ?
C3 C2 C7 126.2(5) . . ?
C1 C2 C7 126.1(4) . . ?
C3 C2 Fe1 72.00(16) . . ?
C1 C2 Fe1 70.52(17) . . ?
C7 C2 Fe1 125.7(3) . . ?
C4 C3 C2 107.8(3) . . ?
C4 C3 C8 126.6(4) . . ?
C2 C3 C8 125.5(4) . . ?
C4 C3 Fe1 71.48(17) . . ?
C2 C3 Fe1 69.59(18) . . ?
C8 C3 Fe1 128.0(2) . . ?
C3 C4 C5 109.3(3) . . ?
C3 C4 C9 126.7(3) . . ?
C5 C4 C9 123.8(3) . . ?
C3 C4 Fe1 71.20(17) . . ?
C5 C4 Fe1 70.50(18) . . ?
C9 C4 Fe1 128.7(2) . . ?
C1 C5 C4 108.8(3) . . ?
C1 C5 C10 126.0(4) . . ?
C4 C5 C10 125.0(3) . . ?
C1 C5 Fe1 70.54(19) . . ?
C4 C5 Fe1 71.65(17) . . ?
C10 C5 Fe1 128.0(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 119.3(3) . . ?
C16 C11 S1 118.6(2) . . ?
C12 C11 S1 122.0(2) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C15 C16 C11 119.5(3) . . ?
C15 C16 S2 121.6(2) . . ?
C11 C16 S2 118.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1431720'
_audit_update_record             
;
2015-10-16 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Cp*Fe(?-S(C6H4S2)(?-S2)FeCp*]'
_chemical_name_common            3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H34 Fe2 S5'
_chemical_formula_weight         618.53

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   pnma

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

_cell_length_a                   15.281(5)
_cell_length_b                   21.433(7)
_cell_length_c                   8.290(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2715.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_T_max  0.6756
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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       'pi 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            17040
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         27.51
_reflns_number_total             3184
_reflns_number_gt                1886
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0200P)²+2.0000P] 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         3184
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.225
_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 0.03345(4) 0.16376(3) 0.38684(8) 0.0510(2) Uani 1 1 d . . .
S1 S 0.14669(18) 0.19462(13) 0.2562(4) 0.0563(7) Uani 0.50 1 d P . .
S2 S 0.17103(15) 0.28364(13) 0.3391(3) 0.0490(6) Uani 0.50 1 d P . .
S3 S 0.02159(9) 0.2500 0.54936(18) 0.0416(4) Uani 1 2 d S . .
S4 S -0.04717(10) 0.20397(6) 0.20697(18) 0.0775(5) Uani 1 1 d . . .
C1 C 0.0964(3) 0.0882(2) 0.5055(7) 0.0636(14) Uani 1 1 d . . .
C2 C 0.0737(3) 0.0728(2) 0.3433(7) 0.0645(14) Uani 1 1 d . . .
C3 C -0.0177(3) 0.0762(2) 0.3304(6) 0.0624(13) Uani 1 1 d . . .
C4 C -0.0523(3) 0.0950(2) 0.4820(6) 0.0603(13) Uani 1 1 d . . .
C5 C 0.0182(4) 0.1014(2) 0.5907(6) 0.0621(13) Uani 1 1 d . . .
C6 C 0.1869(4) 0.0863(3) 0.5774(9) 0.097(2) Uani 1 1 d . . .
H6A H 0.1879 0.1104 0.6749 0.146 Uiso 1 1 calc R . .
H6B H 0.2281 0.1034 0.5018 0.146 Uiso 1 1 calc R . .
H6C H 0.2024 0.0439 0.6011 0.146 Uiso 1 1 calc R . .
C7 C 0.1353(4) 0.0509(3) 0.2141(8) 0.094(2) Uani 1 1 d . . .
H7A H 0.1336 0.0062 0.2080 0.141 Uiso 1 1 calc R . .
H7B H 0.1936 0.0643 0.2395 0.141 Uiso 1 1 calc R . .
H7C H 0.1180 0.0683 0.1123 0.141 Uiso 1 1 calc R . .
C8 C -0.0719(4) 0.0568(3) 0.1863(7) 0.0853(17) Uani 1 1 d . . .
H8A H -0.0953 0.0158 0.2042 0.128 Uiso 1 1 calc R . .
H8B H -0.0358 0.0564 0.0916 0.128 Uiso 1 1 calc R . .
H8C H -0.1191 0.0858 0.1718 0.128 Uiso 1 1 calc R . .
C9 C -0.1478(3) 0.1031(3) 0.5200(8) 0.0879(18) Uani 1 1 d . . .
H9A H -0.1736 0.0631 0.5405 0.132 Uiso 1 1 calc R . .
H9B H -0.1766 0.1225 0.4301 0.132 Uiso 1 1 calc R . .
H9C H -0.1540 0.1291 0.6138 0.132 Uiso 1 1 calc R . .
C10 C 0.0089(4) 0.1168(2) 0.7646(6) 0.0870(18) Uani 1 1 d . . .
H10A H -0.0170 0.0821 0.8202 0.130 Uiso 1 1 calc R . .
H10B H -0.0279 0.1528 0.7764 0.130 Uiso 1 1 calc R . .
H10C H 0.0655 0.1254 0.8096 0.130 Uiso 1 1 calc R . .
C11 C 0.2824(4) 0.2500 0.6049(11) 0.105(3) Uani 1 2 d S . .
H11A H 0.3303 0.2500 0.5357 0.127 Uiso 1 2 calc SR . .
C12 C 0.1977(4) 0.2500 0.5408(9) 0.098(3) Uani 1 2 d S . .
C13 C 0.1262(3) 0.2500 0.6423(7) 0.0435(15) Uani 1 2 d S . .
C14 C 0.1415(4) 0.2500 0.8036(8) 0.067(2) Uani 1 2 d S . .
H14A H 0.0943 0.2500 0.8743 0.081 Uiso 1 2 calc SR . .
C15 C 0.2258(4) 0.2500 0.8658(9) 0.072(2) Uani 1 2 d S . .
H15A H 0.2349 0.2500 0.9767 0.086 Uiso 1 2 calc SR . .
C16 C 0.2951(4) 0.2500 0.7624(10) 0.068(2) Uani 1 2 d S . .
H16A H 0.3518 0.2500 0.8031 0.082 Uiso 1 2 calc SR . .


_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 2.076(5) . ?
Fe1 C3 2.087(5) . ?
Fe1 S4 2.1175(15) . ?
Fe1 C4 2.124(5) . ?
Fe1 C1 2.124(5) . ?
Fe1 S1 2.146(3) . ?
Fe1 C5 2.167(5) . ?
Fe1 S3 2.2946(12) . ?
Fe1 S2 2.418(3) 8_565 ?
S1 S2 0.909(3) 8_565 ?
S1 S2 2.061(4) . ?
S1 S1 2.374(6) 8_565 ?
S2 S1 0.909(3) 8_565 ?
S2 S2 1.442(5) 8_565 ?
S2 C12 1.866(7) . ?
S2 Fe1 2.418(3) 8_565 ?
S3 C13 1.775(5) . ?
S3 Fe1 2.2946(12) 8_565 ?
S4 S4 1.973(3) 8_565 ?
C1 C5 1.417(7) . ?
C1 C2 1.428(7) . ?
C1 C6 1.506(7) . ?
C2 C3 1.402(7) . ?
C2 C7 1.500(7) . ?
C3 C4 1.423(7) . ?
C3 C8 1.512(7) . ?
C4 C5 1.411(7) . ?
C4 C9 1.502(7) . ?
C5 C10 1.486(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.321(10) . ?
C11 C12 1.399(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.378(9) . ?
C12 S2 1.866(7) 8_565 ?
C13 C14 1.358(8) . ?
C14 C15 1.387(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.362(10) . ?
C15 H15A 0.9300 . ?
C16 H16A 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 C3 39.37(18) . . ?
C2 Fe1 S4 115.60(16) . . ?
C3 Fe1 S4 89.46(14) . . ?
C2 Fe1 C4 66.18(19) . . ?
C3 Fe1 C4 39.48(19) . . ?
S4 Fe1 C4 100.65(15) . . ?
C2 Fe1 C1 39.74(19) . . ?
C3 Fe1 C1 65.67(19) . . ?
S4 Fe1 C1 154.13(15) . . ?
C4 Fe1 C1 65.11(19) . . ?
C2 Fe1 S1 87.87(16) . . ?
C3 Fe1 S1 117.79(17) . . ?
S4 Fe1 S1 89.33(10) . . ?
C4 Fe1 S1 154.03(15) . . ?
C1 Fe1 S1 95.93(17) . . ?
C2 Fe1 C5 65.71(19) . . ?
C3 Fe1 C5 65.16(19) . . ?
S4 Fe1 C5 137.51(16) . . ?
C4 Fe1 C5 38.39(18) . . ?
C1 Fe1 C5 38.55(18) . . ?
S1 Fe1 C5 132.11(17) . . ?
C2 Fe1 S3 151.90(16) . . ?
C3 Fe1 S3 145.79(15) . . ?
S4 Fe1 S3 92.27(6) . . ?
C4 Fe1 S3 106.97(14) . . ?
C1 Fe1 S3 112.18(15) . . ?
S1 Fe1 S3 96.40(9) . . ?
C5 Fe1 S3 91.73(14) . . ?
C2 Fe1 S2 98.74(16) . 8_565 ?
C3 Fe1 S2 135.10(16) . 8_565 ?
S4 Fe1 S2 101.58(8) . 8_565 ?
C4 Fe1 S2 157.04(15) . 8_565 ?
C1 Fe1 S2 92.14(15) . 8_565 ?
S1 Fe1 S2 21.96(8) . 8_565 ?
C5 Fe1 S2 120.59(16) . 8_565 ?
S3 Fe1 S2 77.83(8) . 8_565 ?
S2 S1 S2 36.9(2) 8_565 . ?
S2 S1 Fe1 96.1(3) 8_565 . ?
S2 S1 Fe1 105.23(14) . . ?
S2 S1 S1 59.2(3) 8_565 8_565 ?
S2 S1 S1 22.26(10) . 8_565 ?
Fe1 S1 S1 107.96(8) . 8_565 ?
S1 S2 S2 120.8(3) 8_565 8_565 ?
S1 S2 C12 164.6(4) 8_565 . ?
S2 S2 C12 67.27(12) 8_565 . ?
S1 S2 S1 98.6(3) 8_565 . ?
S2 S2 S1 22.26(10) 8_565 . ?
C12 S2 S1 88.88(15) . . ?
S1 S2 Fe1 61.9(2) 8_565 8_565 ?
S2 S2 Fe1 117.79(6) 8_565 8_565 ?
C12 S2 Fe1 102.9(2) . 8_565 ?
S1 S2 Fe1 109.22(14) . 8_565 ?
C13 S3 Fe1 100.58(12) . . ?
C13 S3 Fe1 100.58(12) . 8_565 ?
Fe1 S3 Fe1 107.34(7) . 8_565 ?
S4 S4 Fe1 114.02(4) 8_565 . ?
C5 C1 C2 108.1(4) . . ?
C5 C1 C6 125.7(5) . . ?
C2 C1 C6 126.1(5) . . ?
C5 C1 Fe1 72.4(3) . . ?
C2 C1 Fe1 68.3(3) . . ?
C6 C1 Fe1 128.3(4) . . ?
C3 C2 C1 107.5(5) . . ?
C3 C2 C7 125.9(5) . . ?
C1 C2 C7 126.3(5) . . ?
C3 C2 Fe1 70.7(3) . . ?
C1 C2 Fe1 71.9(3) . . ?
C7 C2 Fe1 127.1(4) . . ?
C2 C3 C4 108.6(4) . . ?
C2 C3 C8 126.3(5) . . ?
C4 C3 C8 124.9(5) . . ?
C2 C3 Fe1 69.9(3) . . ?
C4 C3 Fe1 71.7(3) . . ?
C8 C3 Fe1 129.0(4) . . ?
C5 C4 C3 107.9(4) . . ?
C5 C4 C9 126.6(5) . . ?
C3 C4 C9 125.4(5) . . ?
C5 C4 Fe1 72.5(3) . . ?
C3 C4 Fe1 68.9(3) . . ?
C9 C4 Fe1 126.7(4) . . ?
C4 C5 C1 107.9(4) . . ?
C4 C5 C10 124.6(5) . . ?
C1 C5 C10 127.5(5) . . ?
C4 C5 Fe1 69.2(3) . . ?
C1 C5 Fe1 69.1(3) . . ?
C10 C5 Fe1 129.1(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 120.8(7) . . ?
C16 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C13 C12 C11 120.1(7) . . ?
C13 C12 S2 112.0(4) . 8_565 ?
C11 C12 S2 122.8(5) . 8_565 ?
C13 C12 S2 112.0(4) . . ?
C11 C12 S2 122.8(5) . . ?
S2 C12 S2 45.5(2) 8_565 . ?
C14 C13 C12 117.7(6) . . ?
C14 C13 S3 125.6(5) . . ?
C12 C13 S3 116.7(5) . . ?
C13 C14 C15 121.7(6) . . ?
C13 C14 H14A 119.1 . . ?
C15 C14 H14A 119.1 . . ?
C16 C15 C14 119.2(6) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C11 C16 C15 120.5(7) . . ?
C11 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.083
