# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1455391'
_audit_update_record             
;
2016-02-24 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
2-tellura-1,3-dithiaferrocenophane
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Fe S2 Te'
_chemical_formula_weight         375.73

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.883(3)
_cell_length_b                   5.6927(11)
_cell_length_c                   13.226(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.43(3)
_cell_angle_gamma                90
_cell_volume                     1045.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1871
_cell_measurement_theta_min      2.935
_cell_measurement_theta_max      25.998

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    4.529
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63111
_exptl_absorpt_correction_T_max  0.87393
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6048
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.935
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             2018
_reflns_number_gt                1869
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+1.1482P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0085(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2018
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0793
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.53998(2) 0.04844(4) 0.33899(2) 0.01554(14) Uani 1 1 d . . . . .
Fe1 Fe 0.81506(4) 0.02064(9) 0.40221(4) 0.01000(16) Uani 1 1 d . . . . .
S1 S 0.59714(6) -0.24008(16) 0.45890(7) 0.0150(2) Uani 1 1 d . . . . .
S2 S 0.65136(7) -0.06310(16) 0.20963(7) 0.0162(2) Uani 1 1 d . . . . .
C11 C 0.7114(2) -0.1285(6) 0.4927(2) 0.0125(7) Uani 1 1 d . . . . .
C12 C 0.7970(2) -0.2711(6) 0.4906(2) 0.0131(7) Uani 1 1 d . . . . .
H12 H 0.8009 -0.4293 0.4681 0.016 Uiso 1 1 calc R U . . .
C13 C 0.8747(3) -0.1328(7) 0.5282(3) 0.0152(7) Uani 1 1 d . . . . .
H13 H 0.9396 -0.1829 0.5361 0.018 Uiso 1 1 calc R U . . .
C14 C 0.8379(3) 0.0947(7) 0.5520(3) 0.0161(7) Uani 1 1 d . . . . .
H14 H 0.8744 0.2225 0.5781 0.019 Uiso 1 1 calc R U . . .
C15 C 0.7372(3) 0.0979(7) 0.5301(3) 0.0155(7) Uani 1 1 d . . . . .
H15 H 0.6949 0.2275 0.5388 0.019 Uiso 1 1 calc R U . . .
C21 C 0.7612(3) 0.0479(6) 0.2573(3) 0.0118(7) Uani 1 1 d . . . . .
C22 C 0.8485(3) -0.0893(6) 0.2591(3) 0.0133(7) Uani 1 1 d . . . . .
H22 H 0.8550 -0.2481 0.2382 0.016 Uiso 1 1 calc R U . . .
C23 C 0.9226(3) 0.0566(6) 0.2978(3) 0.0155(8) Uani 1 1 d . . . . .
H23 H 0.9882 0.0131 0.3064 0.019 Uiso 1 1 calc R U . . .
C24 C 0.8822(3) 0.2792(6) 0.3217(2) 0.0153(7) Uani 1 1 d . . . . .
H24 H 0.9161 0.4092 0.3496 0.018 Uiso 1 1 calc R U . . .
C25 C 0.7823(2) 0.2742(6) 0.2968(2) 0.0135(7) Uani 1 1 d . . . . .
H25 H 0.7379 0.3995 0.3051 0.016 Uiso 1 1 calc R U . . .


_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
Te1 S2 2.4001(11) . ?
Te1 S1 2.4132(10) . ?
Fe1 C24 2.045(3) . ?
Fe1 C12 2.047(3) . ?
Fe1 C14 2.048(4) . ?
Fe1 C13 2.050(4) . ?
Fe1 C22 2.050(3) . ?
Fe1 C23 2.051(4) . ?
Fe1 C25 2.055(3) . ?
Fe1 C21 2.058(4) . ?
Fe1 C11 2.062(3) . ?
Fe1 C15 2.062(3) . ?
S1 C11 1.763(4) . ?
S2 C21 1.763(4) . ?
C11 C15 1.426(5) . ?
C11 C12 1.440(5) . ?
C12 C13 1.422(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.428(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.426(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C21 C25 1.420(5) . ?
C21 C22 1.442(5) . ?
C22 C23 1.415(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.423(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.423(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Te1 S1 94.47(3) . . ?
C24 Fe1 C12 159.91(14) . . ?
C24 Fe1 C14 106.71(15) . . ?
C12 Fe1 C14 68.50(14) . . ?
C24 Fe1 C13 123.16(15) . . ?
C12 Fe1 C13 40.61(14) . . ?
C14 Fe1 C13 40.79(15) . . ?
C24 Fe1 C22 68.41(14) . . ?
C12 Fe1 C22 107.99(14) . . ?
C14 Fe1 C22 157.16(15) . . ?
C13 Fe1 C22 121.84(15) . . ?
C24 Fe1 C23 40.64(14) . . ?
C12 Fe1 C23 123.91(14) . . ?
C14 Fe1 C23 121.49(15) . . ?
C13 Fe1 C23 107.34(15) . . ?
C22 Fe1 C23 40.38(15) . . ?
C24 Fe1 C25 40.61(14) . . ?
C12 Fe1 C25 158.36(14) . . ?
C14 Fe1 C25 122.92(15) . . ?
C13 Fe1 C25 159.44(14) . . ?
C22 Fe1 C25 68.82(14) . . ?
C23 Fe1 C25 68.40(14) . . ?
C24 Fe1 C21 67.97(14) . . ?
C12 Fe1 C21 123.20(14) . . ?
C14 Fe1 C21 159.71(15) . . ?
C13 Fe1 C21 158.54(14) . . ?
C22 Fe1 C21 41.11(14) . . ?
C23 Fe1 C21 68.11(15) . . ?
C25 Fe1 C21 40.39(14) . . ?
C24 Fe1 C11 157.12(14) . . ?
C12 Fe1 C11 41.03(13) . . ?
C14 Fe1 C11 68.10(14) . . ?
C13 Fe1 C11 68.42(14) . . ?
C22 Fe1 C11 125.02(14) . . ?
C23 Fe1 C11 161.18(14) . . ?
C25 Fe1 C11 122.07(14) . . ?
C21 Fe1 C11 108.72(14) . . ?
C24 Fe1 C15 121.14(15) . . ?
C12 Fe1 C15 68.76(14) . . ?
C14 Fe1 C15 40.61(15) . . ?
C13 Fe1 C15 68.60(14) . . ?
C22 Fe1 C15 161.13(15) . . ?
C23 Fe1 C15 156.88(15) . . ?
C25 Fe1 C15 106.97(14) . . ?
C21 Fe1 C15 123.95(14) . . ?
C11 Fe1 C15 40.45(15) . . ?
C11 S1 Te1 102.24(12) . . ?
C21 S2 Te1 102.13(12) . . ?
C15 C11 C12 108.1(3) . . ?
C15 C11 S1 129.6(3) . . ?
C12 C11 S1 122.2(3) . . ?
C15 C11 Fe1 69.78(19) . . ?
C12 C11 Fe1 68.96(18) . . ?
S1 C11 Fe1 129.20(18) . . ?
C13 C12 C11 107.7(3) . . ?
C13 C12 Fe1 69.8(2) . . ?
C11 C12 Fe1 70.01(19) . . ?
C13 C12 H12 126.1 . . ?
C11 C12 H12 126.1 . . ?
Fe1 C12 H12 125.6 . . ?
C12 C13 C14 107.9(3) . . ?
C12 C13 Fe1 69.59(19) . . ?
C14 C13 Fe1 69.5(2) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Fe1 C13 H13 126.4 . . ?
C15 C14 C13 108.6(3) . . ?
C15 C14 Fe1 70.2(2) . . ?
C13 C14 Fe1 69.7(2) . . ?
C15 C14 H14 125.7 . . ?
C13 C14 H14 125.7 . . ?
Fe1 C14 H14 126.0 . . ?
C14 C15 C11 107.6(3) . . ?
C14 C15 Fe1 69.2(2) . . ?
C11 C15 Fe1 69.77(19) . . ?
C14 C15 H15 126.2 . . ?
C11 C15 H15 126.2 . . ?
Fe1 C15 H15 126.4 . . ?
C25 C21 C22 108.3(3) . . ?
C25 C21 S2 129.3(3) . . ?
C22 C21 S2 122.4(3) . . ?
C25 C21 Fe1 69.71(19) . . ?
C22 C21 Fe1 69.1(2) . . ?
S2 C21 Fe1 127.85(18) . . ?
C23 C22 C21 107.3(3) . . ?
C23 C22 Fe1 69.9(2) . . ?
C21 C22 Fe1 69.76(19) . . ?
C23 C22 H22 126.4 . . ?
C21 C22 H22 126.4 . . ?
Fe1 C22 H22 125.6 . . ?
C22 C23 C24 108.4(3) . . ?
C22 C23 Fe1 69.8(2) . . ?
C24 C23 Fe1 69.47(19) . . ?
C22 C23 H23 125.8 . . ?
C24 C23 H23 125.8 . . ?
Fe1 C23 H23 126.6 . . ?
C25 C24 C23 108.4(3) . . ?
C25 C24 Fe1 70.07(19) . . ?
C23 C24 Fe1 69.9(2) . . ?
C25 C24 H24 125.8 . . ?
C23 C24 H24 125.8 . . ?
Fe1 C24 H24 125.8 . . ?
C21 C25 C24 107.6(3) . . ?
C21 C25 Fe1 69.9(2) . . ?
C24 C25 Fe1 69.3(2) . . ?
C21 C25 H25 126.2 . . ?
C24 C25 H25 126.2 . . ?
Fe1 C25 H25 126.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 S1 C11 C15 54.1(3) . . . . ?
Te1 S1 C11 C12 -129.5(3) . . . . ?
Te1 S1 C11 Fe1 -41.4(2) . . . . ?
C15 C11 C12 C13 0.9(4) . . . . ?
S1 C11 C12 C13 -176.2(2) . . . . ?
Fe1 C11 C12 C13 59.8(2) . . . . ?
C15 C11 C12 Fe1 -59.0(2) . . . . ?
S1 C11 C12 Fe1 123.9(2) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
Fe1 C12 C13 C14 59.2(2) . . . . ?
C11 C12 C13 Fe1 -60.0(2) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
Fe1 C13 C14 C15 59.7(2) . . . . ?
C12 C13 C14 Fe1 -59.2(2) . . . . ?
C13 C14 C15 C11 0.1(4) . . . . ?
Fe1 C14 C15 C11 59.4(2) . . . . ?
C13 C14 C15 Fe1 -59.3(2) . . . . ?
C12 C11 C15 C14 -0.6(4) . . . . ?
S1 C11 C15 C14 176.2(3) . . . . ?
Fe1 C11 C15 C14 -59.1(2) . . . . ?
C12 C11 C15 Fe1 58.5(2) . . . . ?
S1 C11 C15 Fe1 -124.7(3) . . . . ?
Te1 S2 C21 C25 -48.4(3) . . . . ?
Te1 S2 C21 C22 133.2(3) . . . . ?
Te1 S2 C21 Fe1 45.5(2) . . . . ?
C25 C21 C22 C23 -1.2(4) . . . . ?
S2 C21 C22 C23 177.5(3) . . . . ?
Fe1 C21 C22 C23 -60.1(2) . . . . ?
C25 C21 C22 Fe1 58.9(2) . . . . ?
S2 C21 C22 Fe1 -122.4(3) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
Fe1 C22 C23 C24 -58.9(2) . . . . ?
C21 C22 C23 Fe1 60.0(2) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
Fe1 C23 C24 C25 -59.7(2) . . . . ?
C22 C23 C24 Fe1 59.0(2) . . . . ?
C22 C21 C25 C24 0.8(4) . . . . ?
S2 C21 C25 C24 -177.8(3) . . . . ?
Fe1 C21 C25 C24 59.3(2) . . . . ?
C22 C21 C25 Fe1 -58.5(2) . . . . ?
S2 C21 C25 Fe1 122.9(3) . . . . ?
C23 C24 C25 C21 -0.1(4) . . . . ?
Fe1 C24 C25 C21 -59.7(2) . . . . ?
C23 C24 C25 Fe1 59.6(2) . . . . ?

_refine_diff_density_max         0.792
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.155

_shelxl_version_number           2013-4



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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1455392'
_audit_update_record             
;
2016-02-24 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
1,3-diselena-2-thia-ferrocenophane
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Fe S Se2'
_chemical_formula_weight         373.99

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.705(2)
_cell_length_b                   9.7452(19)
_cell_length_c                   9.1003(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1038.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1840
_cell_measurement_theta_min      3.481
_cell_measurement_theta_max      25.998

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    8.617
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66150
_exptl_absorpt_correction_T_max  0.92609
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11651
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.481
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             1987
_reflns_number_gt                1840
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_max     0.955
_reflns_Friedel_fraction_full    0.976

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+5.5923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0077(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 783 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.062(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1987
_refine_ls_number_parameters     128
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.98623(10) 0.20217(10) 0.64435(13) 0.0181(3) Uani 1 1 d . . . . .
Se2 Se 0.77617(9) 0.28372(11) 0.38798(12) 0.0199(3) Uani 1 1 d . . . . .
S1 S 0.8440(2) 0.1084(2) 0.5191(3) 0.0110(5) Uani 1 1 d . . . . .
Fe1 Fe 1.06675(12) 0.26709(14) 0.27758(17) 0.0134(4) Uani 1 1 d . . . . .
C11 C 1.0965(9) 0.2127(11) 0.4926(13) 0.018(2) Uani 1 1 d . . . . .
C12 C 1.1609(10) 0.3339(11) 0.4544(11) 0.019(2) Uani 1 1 d . . . . .
H12 H 1.1559 0.4211 0.5005 0.022 Uiso 1 1 calc R U . . .
C13 C 1.2327(10) 0.2986(12) 0.3359(13) 0.019(3) Uani 1 1 d . . . . .
H13 H 1.2848 0.3592 0.2888 0.023 Uiso 1 1 calc R U . . .
C14 C 1.2154(9) 0.1587(12) 0.2977(12) 0.018(2) Uani 1 1 d . . . . .
H14 H 1.2530 0.1099 0.2214 0.022 Uiso 1 1 calc R U . . .
C15 C 1.1310(9) 0.1052(11) 0.3952(12) 0.019(2) Uani 1 1 d . . . . .
H15 H 1.1026 0.0139 0.3954 0.022 Uiso 1 1 calc R U . . .
C21 C 0.8950(9) 0.2985(11) 0.2453(12) 0.016(2) Uani 1 1 d . . . . .
C22 C 0.9591(9) 0.4206(12) 0.2186(12) 0.021(2) Uani 1 1 d . . . . .
H22 H 0.9519 0.5049 0.2701 0.025 Uiso 1 1 calc R U . . .
C23 C 1.0361(11) 0.3929(13) 0.1002(11) 0.023(3) Uani 1 1 d . . . . .
H23 H 1.0864 0.4571 0.0556 0.028 Uiso 1 1 calc R U . . .
C24 C 1.0238(10) 0.2508(14) 0.0604(13) 0.023(3) Uani 1 1 d . . . . .
H24 H 1.0671 0.2038 -0.0122 0.028 Uiso 1 1 calc R U . . .
C25 C 0.9360(9) 0.1931(12) 0.1482(14) 0.021(2) Uani 1 1 d . . . . .
H25 H 0.9091 0.1012 0.1436 0.025 Uiso 1 1 calc R U . . .


_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
Se1 C11 1.893(11) . ?
Se1 S1 2.214(3) . ?
Se2 C21 1.908(11) . ?
Se2 S1 2.230(3) . ?
Fe1 C22 2.028(12) . ?
Fe1 C13 2.037(11) . ?
Fe1 C14 2.043(11) . ?
Fe1 C24 2.046(12) . ?
Fe1 C15 2.049(11) . ?
Fe1 C21 2.054(11) . ?
Fe1 C12 2.056(11) . ?
Fe1 C11 2.057(12) . ?
Fe1 C23 2.059(11) . ?
Fe1 C25 2.061(11) . ?
C11 C15 1.431(15) . ?
C11 C12 1.443(15) . ?
C12 C13 1.409(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.422(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.426(16) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C21 C22 1.427(16) . ?
C21 C25 1.437(16) . ?
C22 C23 1.430(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.439(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.419(17) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Se1 S1 99.2(3) . . ?
C21 Se2 S1 99.3(3) . . ?
Se1 S1 Se2 103.12(10) . . ?
C22 Fe1 C13 123.4(5) . . ?
C22 Fe1 C14 159.0(5) . . ?
C13 Fe1 C14 40.8(5) . . ?
C22 Fe1 C24 69.4(5) . . ?
C13 Fe1 C24 119.9(5) . . ?
C14 Fe1 C24 104.8(5) . . ?
C22 Fe1 C15 159.1(4) . . ?
C13 Fe1 C15 68.3(4) . . ?
C14 Fe1 C15 40.8(4) . . ?
C24 Fe1 C15 122.4(5) . . ?
C22 Fe1 C21 40.9(4) . . ?
C13 Fe1 C21 161.4(4) . . ?
C14 Fe1 C21 157.3(4) . . ?
C24 Fe1 C21 68.5(5) . . ?
C15 Fe1 C21 123.2(4) . . ?
C22 Fe1 C12 107.9(5) . . ?
C13 Fe1 C12 40.3(4) . . ?
C14 Fe1 C12 68.7(4) . . ?
C24 Fe1 C12 155.8(5) . . ?
C15 Fe1 C12 68.8(4) . . ?
C21 Fe1 C12 126.1(4) . . ?
C22 Fe1 C11 123.1(5) . . ?
C13 Fe1 C11 68.3(5) . . ?
C14 Fe1 C11 68.8(4) . . ?
C24 Fe1 C11 160.2(5) . . ?
C15 Fe1 C11 40.8(4) . . ?
C21 Fe1 C11 109.9(4) . . ?
C12 Fe1 C11 41.1(4) . . ?
C22 Fe1 C23 41.0(4) . . ?
C13 Fe1 C23 106.3(5) . . ?
C14 Fe1 C23 121.8(5) . . ?
C24 Fe1 C23 41.0(5) . . ?
C15 Fe1 C23 158.7(5) . . ?
C21 Fe1 C23 68.2(5) . . ?
C12 Fe1 C23 121.2(5) . . ?
C11 Fe1 C23 158.3(5) . . ?
C22 Fe1 C25 69.2(4) . . ?
C13 Fe1 C25 155.5(5) . . ?
C14 Fe1 C25 120.2(5) . . ?
C24 Fe1 C25 40.4(5) . . ?
C15 Fe1 C25 107.5(4) . . ?
C21 Fe1 C25 40.9(4) . . ?
C12 Fe1 C25 162.9(5) . . ?
C11 Fe1 C25 125.4(5) . . ?
C23 Fe1 C25 68.4(5) . . ?
C15 C11 C12 107.6(10) . . ?
C15 C11 Se1 127.2(8) . . ?
C12 C11 Se1 125.2(8) . . ?
C15 C11 Fe1 69.3(6) . . ?
C12 C11 Fe1 69.4(6) . . ?
Se1 C11 Fe1 126.3(6) . . ?
C13 C12 C11 107.3(10) . . ?
C13 C12 Fe1 69.2(6) . . ?
C11 C12 Fe1 69.5(6) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
Fe1 C12 H12 126.5 . . ?
C12 C13 C14 109.6(10) . . ?
C12 C13 Fe1 70.6(6) . . ?
C14 C13 Fe1 69.8(6) . . ?
C12 C13 H13 125.2 . . ?
C14 C13 H13 125.2 . . ?
Fe1 C13 H13 126.0 . . ?
C13 C14 C15 107.3(10) . . ?
C13 C14 Fe1 69.4(6) . . ?
C15 C14 Fe1 69.8(6) . . ?
C13 C14 H14 126.3 . . ?
C15 C14 H14 126.3 . . ?
Fe1 C14 H14 126.0 . . ?
C14 C15 C11 108.3(9) . . ?
C14 C15 Fe1 69.4(6) . . ?
C11 C15 Fe1 69.9(6) . . ?
C14 C15 H15 125.9 . . ?
C11 C15 H15 125.9 . . ?
Fe1 C15 H15 126.4 . . ?
C22 C21 C25 108.4(10) . . ?
C22 C21 Se2 124.2(8) . . ?
C25 C21 Se2 127.4(8) . . ?
C22 C21 Fe1 68.5(6) . . ?
C25 C21 Fe1 69.8(6) . . ?
Se2 C21 Fe1 127.2(5) . . ?
C21 C22 C23 107.6(10) . . ?
C21 C22 Fe1 70.5(6) . . ?
C23 C22 Fe1 70.7(7) . . ?
C21 C22 H22 126.2 . . ?
C23 C22 H22 126.2 . . ?
Fe1 C22 H22 124.2 . . ?
C22 C23 C24 107.9(10) . . ?
C22 C23 Fe1 68.4(6) . . ?
C24 C23 Fe1 69.0(7) . . ?
C22 C23 H23 126.0 . . ?
C24 C23 H23 126.0 . . ?
Fe1 C23 H23 128.2 . . ?
C25 C24 C23 108.2(10) . . ?
C25 C24 Fe1 70.4(7) . . ?
C23 C24 Fe1 70.0(6) . . ?
C25 C24 H24 125.9 . . ?
C23 C24 H24 125.9 . . ?
Fe1 C24 H24 125.3 . . ?
C24 C25 C21 107.7(10) . . ?
C24 C25 Fe1 69.2(6) . . ?
C21 C25 Fe1 69.3(6) . . ?
C24 C25 H25 126.1 . . ?
C21 C25 H25 126.1 . . ?
Fe1 C25 H25 126.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 Se1 C11 C15 -50.0(10) . . . . ?
S1 Se1 C11 C12 129.6(9) . . . . ?
S1 Se1 C11 Fe1 40.4(7) . . . . ?
C15 C11 C12 C13 0.0(12) . . . . ?
Se1 C11 C12 C13 -179.7(8) . . . . ?
Fe1 C11 C12 C13 -59.1(7) . . . . ?
C15 C11 C12 Fe1 59.0(8) . . . . ?
Se1 C11 C12 Fe1 -120.7(9) . . . . ?
C11 C12 C13 C14 0.2(13) . . . . ?
Fe1 C12 C13 C14 -59.1(8) . . . . ?
C11 C12 C13 Fe1 59.3(8) . . . . ?
C12 C13 C14 C15 -0.3(12) . . . . ?
Fe1 C13 C14 C15 -59.8(7) . . . . ?
C12 C13 C14 Fe1 59.5(8) . . . . ?
C13 C14 C15 C11 0.2(12) . . . . ?
Fe1 C14 C15 C11 -59.3(7) . . . . ?
C13 C14 C15 Fe1 59.5(7) . . . . ?
C12 C11 C15 C14 -0.1(12) . . . . ?
Se1 C11 C15 C14 179.5(8) . . . . ?
Fe1 C11 C15 C14 59.0(7) . . . . ?
C12 C11 C15 Fe1 -59.1(8) . . . . ?
Se1 C11 C15 Fe1 120.6(9) . . . . ?
C25 C21 C22 C23 2.7(12) . . . . ?
Se2 C21 C22 C23 -177.5(8) . . . . ?
Fe1 C21 C22 C23 61.3(8) . . . . ?
C25 C21 C22 Fe1 -58.6(7) . . . . ?
Se2 C21 C22 Fe1 121.3(8) . . . . ?
C21 C22 C23 C24 -3.5(13) . . . . ?
Fe1 C22 C23 C24 57.7(8) . . . . ?
C21 C22 C23 Fe1 -61.2(8) . . . . ?
C22 C23 C24 C25 2.9(13) . . . . ?
Fe1 C23 C24 C25 60.3(8) . . . . ?
C22 C23 C24 Fe1 -57.3(8) . . . . ?
C23 C24 C25 C21 -1.3(13) . . . . ?
Fe1 C24 C25 C21 58.8(8) . . . . ?
C23 C24 C25 Fe1 -60.0(8) . . . . ?
C22 C21 C25 C24 -0.9(12) . . . . ?
Se2 C21 C25 C24 179.3(8) . . . . ?
Fe1 C21 C25 C24 -58.7(8) . . . . ?
C22 C21 C25 Fe1 57.8(7) . . . . ?
Se2 C21 C25 Fe1 -122.0(8) . . . . ?

_refine_diff_density_max         0.665
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.167

_shelxl_version_number           2013-4




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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1455393'
_audit_update_record             
;
2016-02-24 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
1,3-diselena-2-telluraferrocenophane
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Fe Se2 Te'
_chemical_formula_weight         469.53

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.174(3)
_cell_length_b                   5.7980(12)
_cell_length_c                   13.574(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.19(3)
_cell_angle_gamma                90
_cell_volume                     1115.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1712
_cell_measurement_theta_min      2.874
_cell_measurement_theta_max      25.996

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.796
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    10.395
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53018
_exptl_absorpt_correction_T_max  0.89504
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7084
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.874
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2182
_reflns_number_gt                1712
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+17.2132P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2182
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.54174(5) 0.04043(14) 0.16578(5) 0.0433(2) Uani 1 1 d . . . . .
Se1 Se 0.59475(7) -0.26261(19) 0.04591(8) 0.0370(3) Uani 1 1 d . . . . .
Se2 Se 0.65590(8) -0.0723(2) 0.29866(7) 0.0393(3) Uani 1 1 d . . . . .
Fe1 Fe 0.81760(9) 0.0109(2) 0.09990(9) 0.0235(3) Uani 1 1 d . . . . .
C11 C 0.7159(7) -0.1399(16) 0.0118(6) 0.027(2) Uani 1 1 d . . . . .
C12 C 0.7390(7) 0.0823(17) -0.0246(6) 0.030(2) Uani 1 1 d . . . . .
H12 H 0.6977 0.2057 -0.0323 0.037 Uiso 1 1 calc R U . . .
C13 C 0.8356(8) 0.082(2) -0.0468(7) 0.039(3) Uani 1 1 d . . . . .
H13 H 0.8687 0.2058 -0.0728 0.047 Uiso 1 1 calc R U . . .
C14 C 0.8750(8) -0.1361(18) -0.0235(7) 0.036(2) Uani 1 1 d . . . . .
H14 H 0.9378 -0.1795 -0.0303 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7994(7) -0.2770(17) 0.0125(7) 0.034(2) Uani 1 1 d . . . . .
H15 H 0.8040 -0.4299 0.0327 0.040 Uiso 1 1 calc R U . . .
C21 C 0.7705(6) 0.0400(17) 0.2428(6) 0.027(2) Uani 1 1 d . . . . .
C22 C 0.7907(7) 0.2603(16) 0.2025(7) 0.031(2) Uani 1 1 d . . . . .
H22 H 0.7481 0.3813 0.1956 0.037 Uiso 1 1 calc R U . . .
C23 C 0.8867(7) 0.2645(19) 0.1746(7) 0.036(2) Uani 1 1 d . . . . .
H23 H 0.9184 0.3875 0.1458 0.043 Uiso 1 1 calc R U . . .
C24 C 0.9260(7) 0.0448(19) 0.1988(7) 0.037(2) Uani 1 1 d . . . . .
H24 H 0.9885 0.0006 0.1901 0.044 Uiso 1 1 calc R U . . .
C25 C 0.8533(7) -0.0938(18) 0.2384(7) 0.033(2) Uani 1 1 d . . . . .
H25 H 0.8592 -0.2467 0.2581 0.039 Uiso 1 1 calc R U . . .


_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
Te1 Se2 2.5057(15) . ?
Te1 Se1 2.5114(14) . ?
Se1 C11 1.917(10) . ?
Se2 C21 1.909(9) . ?
Fe1 C23 2.035(10) . ?
Fe1 C25 2.037(9) . ?
Fe1 C22 2.044(9) . ?
Fe1 C24 2.046(10) . ?
Fe1 C13 2.049(10) . ?
Fe1 C14 2.050(10) . ?
Fe1 C21 2.060(9) . ?
Fe1 C12 2.063(9) . ?
Fe1 C15 2.063(10) . ?
Fe1 C11 2.064(9) . ?
C11 C12 1.418(14) . ?
C11 C15 1.426(13) . ?
C12 C13 1.402(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.416(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.435(14) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C21 C25 1.408(14) . ?
C21 C22 1.420(13) . ?
C22 C23 1.414(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.428(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.414(14) . ?
C24 H24 0.9300 . ?
C25 H25 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
Se2 Te1 Se1 95.17(5) . . ?
C11 Se1 Te1 99.6(3) . . ?
C21 Se2 Te1 100.0(3) . . ?
C23 Fe1 C25 68.8(4) . . ?
C23 Fe1 C22 40.5(4) . . ?
C25 Fe1 C22 68.2(4) . . ?
C23 Fe1 C24 41.0(4) . . ?
C25 Fe1 C24 40.5(4) . . ?
C22 Fe1 C24 68.1(4) . . ?
C23 Fe1 C13 106.1(4) . . ?
C25 Fe1 C13 157.6(4) . . ?
C22 Fe1 C13 122.9(4) . . ?
C24 Fe1 C13 121.5(4) . . ?
C23 Fe1 C14 121.0(4) . . ?
C25 Fe1 C14 122.1(4) . . ?
C22 Fe1 C14 157.8(4) . . ?
C24 Fe1 C14 106.1(4) . . ?
C13 Fe1 C14 40.4(4) . . ?
C23 Fe1 C21 68.2(4) . . ?
C25 Fe1 C21 40.2(4) . . ?
C22 Fe1 C21 40.5(4) . . ?
C24 Fe1 C21 67.6(4) . . ?
C13 Fe1 C21 160.0(4) . . ?
C14 Fe1 C21 159.1(4) . . ?
C23 Fe1 C12 121.4(4) . . ?
C25 Fe1 C12 161.3(4) . . ?
C22 Fe1 C12 108.3(4) . . ?
C24 Fe1 C12 157.0(4) . . ?
C13 Fe1 C12 39.9(4) . . ?
C14 Fe1 C12 68.2(4) . . ?
C21 Fe1 C12 125.4(4) . . ?
C23 Fe1 C15 158.4(4) . . ?
C25 Fe1 C15 108.6(4) . . ?
C22 Fe1 C15 160.2(4) . . ?
C24 Fe1 C15 123.2(4) . . ?
C13 Fe1 C15 67.6(4) . . ?
C14 Fe1 C15 40.8(4) . . ?
C21 Fe1 C15 124.6(4) . . ?
C12 Fe1 C15 68.0(4) . . ?
C23 Fe1 C11 158.2(4) . . ?
C25 Fe1 C11 125.4(4) . . ?
C22 Fe1 C11 124.3(4) . . ?
C24 Fe1 C11 160.4(4) . . ?
C13 Fe1 C11 67.1(4) . . ?
C14 Fe1 C11 68.2(4) . . ?
C21 Fe1 C11 110.6(4) . . ?
C12 Fe1 C11 40.2(4) . . ?
C15 Fe1 C11 40.4(4) . . ?
C12 C11 C15 108.4(9) . . ?
C12 C11 Se1 129.0(7) . . ?
C15 C11 Se1 122.4(7) . . ?
C12 C11 Fe1 69.8(5) . . ?
C15 C11 Fe1 69.8(5) . . ?
Se1 C11 Fe1 129.9(4) . . ?
C13 C12 C11 107.4(9) . . ?
C13 C12 Fe1 69.6(5) . . ?
C11 C12 Fe1 70.0(5) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
Fe1 C12 H12 125.8 . . ?
C12 C13 C14 109.8(10) . . ?
C12 C13 Fe1 70.6(5) . . ?
C14 C13 Fe1 69.8(6) . . ?
C12 C13 H13 125.1 . . ?
C14 C13 H13 125.1 . . ?
Fe1 C13 H13 126.1 . . ?
C13 C14 C15 106.8(9) . . ?
C13 C14 Fe1 69.7(6) . . ?
C15 C14 Fe1 70.1(5) . . ?
C13 C14 H14 126.6 . . ?
C15 C14 H14 126.6 . . ?
Fe1 C14 H14 125.2 . . ?
C11 C15 C14 107.5(9) . . ?
C11 C15 Fe1 69.8(5) . . ?
C14 C15 Fe1 69.1(6) . . ?
C11 C15 H15 126.2 . . ?
C14 C15 H15 126.2 . . ?
Fe1 C15 H15 126.4 . . ?
C25 C21 C22 108.0(8) . . ?
C25 C21 Se2 122.7(7) . . ?
C22 C21 Se2 129.3(8) . . ?
C25 C21 Fe1 69.0(5) . . ?
C22 C21 Fe1 69.2(5) . . ?
Se2 C21 Fe1 128.7(5) . . ?
C23 C22 C21 108.3(9) . . ?
C23 C22 Fe1 69.4(6) . . ?
C21 C22 Fe1 70.4(5) . . ?
C23 C22 H22 125.8 . . ?
C21 C22 H22 125.8 . . ?
Fe1 C22 H22 126.0 . . ?
C22 C23 C24 107.3(9) . . ?
C22 C23 Fe1 70.1(6) . . ?
C24 C23 Fe1 69.9(6) . . ?
C22 C23 H23 126.3 . . ?
C24 C23 H23 126.3 . . ?
Fe1 C23 H23 125.3 . . ?
C25 C24 C23 108.1(9) . . ?
C25 C24 Fe1 69.4(6) . . ?
C23 C24 Fe1 69.1(5) . . ?
C25 C24 H24 126.0 . . ?
C23 C24 H24 126.0 . . ?
Fe1 C24 H24 127.1 . . ?
C21 C25 C24 108.2(9) . . ?
C21 C25 Fe1 70.8(5) . . ?
C24 C25 Fe1 70.1(5) . . ?
C21 C25 H25 125.9 . . ?
C24 C25 H25 125.9 . . ?
Fe1 C25 H25 124.8 . . ?

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
C15 C11 C12 C13 0.5(10) . . . . ?
Se1 C11 C12 C13 -174.7(7) . . . . ?
Fe1 C11 C12 C13 59.7(6) . . . . ?
C15 C11 C12 Fe1 -59.3(6) . . . . ?
Se1 C11 C12 Fe1 125.6(7) . . . . ?
C11 C12 C13 C14 -1.1(10) . . . . ?
Fe1 C12 C13 C14 58.9(7) . . . . ?
C11 C12 C13 Fe1 -60.0(6) . . . . ?
C12 C13 C14 C15 1.2(11) . . . . ?
Fe1 C13 C14 C15 60.6(6) . . . . ?
C12 C13 C14 Fe1 -59.4(7) . . . . ?
C12 C11 C15 C14 0.3(10) . . . . ?
Se1 C11 C15 C14 175.8(6) . . . . ?
Fe1 C11 C15 C14 -59.0(6) . . . . ?
C12 C11 C15 Fe1 59.3(6) . . . . ?
Se1 C11 C15 Fe1 -125.1(6) . . . . ?
C13 C14 C15 C11 -0.9(10) . . . . ?
Fe1 C14 C15 C11 59.5(6) . . . . ?
C13 C14 C15 Fe1 -60.4(7) . . . . ?
C25 C21 C22 C23 -1.0(10) . . . . ?
Se2 C21 C22 C23 177.3(7) . . . . ?
Fe1 C21 C22 C23 -59.2(6) . . . . ?
C25 C21 C22 Fe1 58.2(6) . . . . ?
Se2 C21 C22 Fe1 -123.5(7) . . . . ?
C21 C22 C23 C24 -0.5(10) . . . . ?
Fe1 C22 C23 C24 -60.3(7) . . . . ?
C21 C22 C23 Fe1 59.8(6) . . . . ?
C22 C23 C24 C25 1.7(11) . . . . ?
Fe1 C23 C24 C25 -58.6(7) . . . . ?
C22 C23 C24 Fe1 60.4(6) . . . . ?
C22 C21 C25 C24 2.1(10) . . . . ?
Se2 C21 C25 C24 -176.3(6) . . . . ?
Fe1 C21 C25 C24 60.4(7) . . . . ?
C22 C21 C25 Fe1 -58.3(6) . . . . ?
Se2 C21 C25 Fe1 123.3(6) . . . . ?
C23 C24 C25 C21 -2.4(11) . . . . ?
Fe1 C24 C25 C21 -60.8(6) . . . . ?
C23 C24 C25 Fe1 58.4(7) . . . . ?

_refine_diff_density_max         1.025
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.196

_shelxl_version_number           2013-4




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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1455394'
_audit_update_record             
;
2016-02-24 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
1,3-ditellura-2-thiaferrocenophane
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Fe S Te2'
_chemical_formula_weight         471.27

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.514(3)
_cell_length_b                   10.494(2)
_cell_length_c                   16.226(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2301.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1465
_cell_measurement_theta_min      2.928
_cell_measurement_theta_max      25.983

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.721
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    6.418
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68986
_exptl_absorpt_correction_T_max  0.91746
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12766
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_av_R_equivalents  0.1524
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.928
_diffrn_reflns_theta_max         25.983
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2250
_reflns_number_gt                1465
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+17.8436P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2250
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.168
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.98171(6) 0.18784(7) 0.48400(4) 0.0352(3) Uani 1 1 d . . . . .
Te2 Te 1.22982(6) 0.36126(8) 0.46116(5) 0.0414(3) Uani 1 1 d . . . . .
Fe1 Fe 1.10938(11) 0.32077(15) 0.66815(9) 0.0253(4) Uani 1 1 d . . . . .
S1 S 1.1540(2) 0.1533(3) 0.45345(19) 0.0409(8) Uani 1 1 d . . . . .
C11 C 1.0047(8) 0.2123(10) 0.6115(6) 0.029(3) Uani 1 1 d . . . . .
C12 C 1.0630(8) 0.1357(11) 0.6646(7) 0.037(3) Uani 1 1 d . . . . .
H12 H 1.1006 0.0652 0.6495 0.044 Uiso 1 1 calc R U . . .
C13 C 1.0534(9) 0.1864(14) 0.7443(7) 0.049(4) Uani 1 1 d . . . . .
H13 H 1.0844 0.1554 0.7913 0.058 Uiso 1 1 calc R U . . .
C14 C 0.9890(9) 0.2920(14) 0.7414(7) 0.048(4) Uani 1 1 d . . . . .
H14 H 0.9695 0.3419 0.7859 0.057 Uiso 1 1 calc R U . . .
C15 C 0.9595(8) 0.3083(12) 0.6583(7) 0.041(3) Uani 1 1 d . . . . .
H15 H 0.9176 0.3714 0.6384 0.049 Uiso 1 1 calc R U . . .
C21 C 1.2109(8) 0.3931(11) 0.5885(6) 0.033(3) Uani 1 1 d . . . . .
C22 C 1.2590(7) 0.3271(11) 0.6528(6) 0.028(3) Uani 1 1 d . . . . .
H22 H 1.3014 0.2578 0.6471 0.034 Uiso 1 1 calc R U . . .
C23 C 1.2308(8) 0.3862(11) 0.7281(7) 0.036(3) Uani 1 1 d . . . . .
H23 H 1.2512 0.3622 0.7806 0.043 Uiso 1 1 calc R U . . .
C24 C 1.1667(9) 0.4873(11) 0.7090(8) 0.043(3) Uani 1 1 d . . . . .
H24 H 1.1374 0.5417 0.7470 0.052 Uiso 1 1 calc R U . . .
C25 C 1.1541(9) 0.4930(11) 0.6234(8) 0.039(3) Uani 1 1 d . . . . .
H25 H 1.1156 0.5515 0.5948 0.047 Uiso 1 1 calc R U . . .


_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
Te1 C11 2.108(10) . ?
Te1 S1 2.407(3) . ?
Te2 C21 2.109(11) . ?
Te2 S1 2.414(3) . ?
Fe1 C13 2.021(12) . ?
Fe1 C24 2.023(11) . ?
Fe1 C23 2.027(11) . ?
Fe1 C21 2.032(11) . ?
Fe1 C11 2.036(10) . ?
Fe1 C15 2.036(11) . ?
Fe1 C14 2.036(12) . ?
Fe1 C22 2.039(10) . ?
Fe1 C25 2.039(12) . ?
Fe1 C12 2.041(12) . ?
C11 C15 1.402(15) . ?
C11 C12 1.418(15) . ?
C12 C13 1.404(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.409(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.415(16) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C21 C22 1.411(14) . ?
C21 C25 1.417(16) . ?
C22 C23 1.421(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.404(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.400(16) . ?
C24 H24 0.9300 . ?
C25 H25 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 Te1 S1 94.5(3) . . ?
C21 Te2 S1 98.2(3) . . ?
C13 Fe1 C24 123.1(5) . . ?
C13 Fe1 C23 104.3(5) . . ?
C24 Fe1 C23 40.6(4) . . ?
C13 Fe1 C21 154.4(6) . . ?
C24 Fe1 C21 68.1(5) . . ?
C23 Fe1 C21 68.4(4) . . ?
C13 Fe1 C11 68.0(4) . . ?
C24 Fe1 C11 153.8(5) . . ?
C23 Fe1 C11 165.6(5) . . ?
C21 Fe1 C11 113.1(4) . . ?
C13 Fe1 C15 68.3(5) . . ?
C24 Fe1 C15 117.5(5) . . ?
C23 Fe1 C15 149.8(5) . . ?
C21 Fe1 C15 130.3(5) . . ?
C11 Fe1 C15 40.3(4) . . ?
C13 Fe1 C14 40.6(5) . . ?
C24 Fe1 C14 104.1(5) . . ?
C23 Fe1 C14 114.6(4) . . ?
C21 Fe1 C14 164.9(5) . . ?
C11 Fe1 C14 68.0(4) . . ?
C15 Fe1 C14 40.7(5) . . ?
C13 Fe1 C22 118.0(5) . . ?
C24 Fe1 C22 68.4(5) . . ?
C23 Fe1 C22 40.9(4) . . ?
C21 Fe1 C22 40.6(4) . . ?
C11 Fe1 C22 130.8(4) . . ?
C15 Fe1 C22 168.4(4) . . ?
C14 Fe1 C22 150.2(4) . . ?
C13 Fe1 C25 161.2(5) . . ?
C24 Fe1 C25 40.3(4) . . ?
C23 Fe1 C25 68.3(5) . . ?
C21 Fe1 C25 40.7(4) . . ?
C11 Fe1 C25 122.8(5) . . ?
C15 Fe1 C25 108.9(5) . . ?
C14 Fe1 C25 125.2(5) . . ?
C22 Fe1 C25 68.5(5) . . ?
C13 Fe1 C12 40.4(5) . . ?
C24 Fe1 C12 161.5(5) . . ?
C23 Fe1 C12 125.7(5) . . ?
C21 Fe1 C12 123.0(5) . . ?
C11 Fe1 C12 40.7(4) . . ?
C15 Fe1 C12 68.4(5) . . ?
C14 Fe1 C12 68.3(5) . . ?
C22 Fe1 C12 109.4(5) . . ?
C25 Fe1 C12 157.5(5) . . ?
Te1 S1 Te2 105.31(12) . . ?
C15 C11 C12 108.7(10) . . ?
C15 C11 Fe1 69.9(6) . . ?
C12 C11 Fe1 69.9(6) . . ?
C15 C11 Te1 123.7(8) . . ?
C12 C11 Te1 127.5(8) . . ?
Fe1 C11 Te1 127.8(5) . . ?
C13 C12 C11 107.0(11) . . ?
C13 C12 Fe1 69.0(7) . . ?
C11 C12 Fe1 69.4(6) . . ?
C13 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
Fe1 C12 H12 126.6 . . ?
C12 C13 C14 108.9(11) . . ?
C12 C13 Fe1 70.5(7) . . ?
C14 C13 Fe1 70.3(7) . . ?
C12 C13 H13 125.5 . . ?
C14 C13 H13 125.5 . . ?
Fe1 C13 H13 125.3 . . ?
C13 C14 C15 107.5(11) . . ?
C13 C14 Fe1 69.1(7) . . ?
C15 C14 Fe1 69.6(6) . . ?
C13 C14 H14 126.2 . . ?
C15 C14 H14 126.2 . . ?
Fe1 C14 H14 126.6 . . ?
C11 C15 C14 107.8(11) . . ?
C11 C15 Fe1 69.8(6) . . ?
C14 C15 Fe1 69.7(7) . . ?
C11 C15 H15 126.1 . . ?
C14 C15 H15 126.1 . . ?
Fe1 C15 H15 126.0 . . ?
C22 C21 C25 108.5(10) . . ?
C22 C21 Fe1 70.0(6) . . ?
C25 C21 Fe1 69.9(7) . . ?
C22 C21 Te2 126.2(9) . . ?
C25 C21 Te2 125.0(9) . . ?
Fe1 C21 Te2 130.2(6) . . ?
C21 C22 C23 107.3(10) . . ?
C21 C22 Fe1 69.5(6) . . ?
C23 C22 Fe1 69.1(6) . . ?
C21 C22 H22 126.3 . . ?
C23 C22 H22 126.3 . . ?
Fe1 C22 H22 126.6 . . ?
C24 C23 C22 107.8(10) . . ?
C24 C23 Fe1 69.6(7) . . ?
C22 C23 Fe1 70.0(6) . . ?
C24 C23 H23 126.1 . . ?
C22 C23 H23 126.1 . . ?
Fe1 C23 H23 125.9 . . ?
C25 C24 C23 109.1(10) . . ?
C25 C24 Fe1 70.5(7) . . ?
C23 C24 Fe1 69.9(6) . . ?
C25 C24 H24 125.5 . . ?
C23 C24 H24 125.5 . . ?
Fe1 C24 H24 125.8 . . ?
C24 C25 C21 107.4(11) . . ?
C24 C25 Fe1 69.2(7) . . ?
C21 C25 Fe1 69.3(7) . . ?
C24 C25 H25 126.3 . . ?
C21 C25 H25 126.3 . . ?
Fe1 C25 H25 126.7 . . ?

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
C15 C11 C12 C13 -0.3(13) . . . . ?
Fe1 C11 C12 C13 59.0(8) . . . . ?
Te1 C11 C12 C13 -178.1(8) . . . . ?
C15 C11 C12 Fe1 -59.3(8) . . . . ?
Te1 C11 C12 Fe1 122.8(8) . . . . ?
C11 C12 C13 C14 0.7(13) . . . . ?
Fe1 C12 C13 C14 60.0(8) . . . . ?
C11 C12 C13 Fe1 -59.3(8) . . . . ?
C12 C13 C14 C15 -0.9(13) . . . . ?
Fe1 C13 C14 C15 59.3(8) . . . . ?
C12 C13 C14 Fe1 -60.2(8) . . . . ?
C12 C11 C15 C14 -0.3(13) . . . . ?
Fe1 C11 C15 C14 -59.6(8) . . . . ?
Te1 C11 C15 C14 177.7(8) . . . . ?
C12 C11 C15 Fe1 59.3(8) . . . . ?
Te1 C11 C15 Fe1 -122.8(8) . . . . ?
C13 C14 C15 C11 0.7(13) . . . . ?
Fe1 C14 C15 C11 59.7(8) . . . . ?
C13 C14 C15 Fe1 -58.9(8) . . . . ?
C25 C21 C22 C23 0.5(12) . . . . ?
Fe1 C21 C22 C23 -59.0(7) . . . . ?
Te2 C21 C22 C23 175.2(8) . . . . ?
C25 C21 C22 Fe1 59.5(8) . . . . ?
Te2 C21 C22 Fe1 -125.8(9) . . . . ?
C21 C22 C23 C24 -0.3(12) . . . . ?
Fe1 C22 C23 C24 -59.5(8) . . . . ?
C21 C22 C23 Fe1 59.2(7) . . . . ?
C22 C23 C24 C25 0.0(13) . . . . ?
Fe1 C23 C24 C25 -59.8(8) . . . . ?
C22 C23 C24 Fe1 59.8(7) . . . . ?
C23 C24 C25 C21 0.3(13) . . . . ?
Fe1 C24 C25 C21 -59.1(8) . . . . ?
C23 C24 C25 Fe1 59.4(8) . . . . ?
C22 C21 C25 C24 -0.5(13) . . . . ?
Fe1 C21 C25 C24 59.0(8) . . . . ?
Te2 C21 C25 C24 -175.3(8) . . . . ?
C22 C21 C25 Fe1 -59.6(8) . . . . ?
Te2 C21 C25 Fe1 125.7(8) . . . . ?

_refine_diff_density_max         1.028
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.229

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane/Dichloromethane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
