# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_33
_database_code_depnum_ccdc_archive 'CCDC 1913309'
loop_
_audit_author_name
_audit_author_address
'Yury Torubaev'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'dimethyl- ferrocenyl-telluronium iodide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11.98 H14.94 Fe I1.02 Te'
_chemical_formula_weight         471.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   31.1873(7)
_cell_length_b                   9.2700(2)
_cell_length_c                   9.4527(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.1130(10)
_cell_angle_gamma                90
_cell_volume                     2681.59(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.45

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_F_000             1751
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.576
_shelx_estimated_absorpt_T_min   0.488
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24776
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3566
_reflns_number_gt                3225
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0120P)²+11.7304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3566
_refine_ls_number_parameters     143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0489
_refine_ls_wR_factor_gt          0.0473
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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 0.44512(2) 0.16044(2) 0.55093(2) 0.01528(6) Uani 1 1 d . . . . .
I1 I 0.55943(2) 0.22048(2) 0.55936(2) 0.02136(6) Uani 1 1 d . . . . .
Fe1 Fe 0.32894(2) 0.26235(5) 0.38600(5) 0.01823(10) Uani 1 1 d . . . . .
C1 C 0.44810(14) 0.3880(6) 0.5766(5) 0.0269(10) Uani 0.9788(14) 1 d . . P A 1
H1A H 0.4230 0.4323 0.5131 0.040 Uiso 0.9788(14) 1 calc R U P A 1
H1B H 0.4752 0.4242 0.5515 0.040 Uiso 0.9788(14) 1 calc R U P A 1
H1C H 0.4475 0.4127 0.6770 0.040 Uiso 0.9788(14) 1 calc R U P A 1
I11 I 0.4477(5) 0.4421(17) 0.5537(16) 0.027(4) Uiso 0.0212(14) 1 d . . P A 2
C2 C 0.44800(12) 0.1613(4) 0.3278(4) 0.0248(7) Uani 1 1 d . . . . .
H2A H 0.4690 0.0885 0.3091 0.037 Uiso 1 1 calc R U . . .
H2B H 0.4573 0.2567 0.3007 0.037 Uiso 1 1 calc R U . . .
H2C H 0.4190 0.1391 0.2708 0.037 Uiso 1 1 calc R U . . .
C3 C 0.37652(10) 0.1525(3) 0.5225(3) 0.0170(6) Uani 1 1 d . . . . .
C4 C 0.34722(11) 0.0535(4) 0.4364(4) 0.0222(7) Uani 1 1 d . . . . .
H4A H 0.3552 -0.0204 0.3689 0.027 Uiso 1 1 calc R U . . .
C5 C 0.30482(11) 0.0800(4) 0.4638(4) 0.0259(8) Uani 1 1 d . . . . .
H5A H 0.2775 0.0282 0.4180 0.031 Uiso 1 1 calc R U . . .
C6 C 0.30743(11) 0.1929(4) 0.5665(4) 0.0250(8) Uani 1 1 d . . . . .
H6A H 0.2824 0.2343 0.6052 0.030 Uiso 1 1 calc R U . . .
C7 C 0.35161(11) 0.2382(4) 0.6032(3) 0.0199(7) Uani 1 1 d . . . . .
H7A H 0.3632 0.3167 0.6725 0.024 Uiso 1 1 calc R U . . .
C8 C 0.35601(13) 0.3911(4) 0.2493(4) 0.0319(9) Uani 1 1 d . . . . .
H8A H 0.3878 0.3987 0.2466 0.038 Uiso 1 1 calc R U . . .
C9 C 0.32609(15) 0.2929(4) 0.1691(4) 0.0349(10) Uani 1 1 d . . . . .
H9A H 0.3329 0.2193 0.0993 0.042 Uiso 1 1 calc R U . . .
C10 C 0.28494(14) 0.3176(4) 0.2055(4) 0.0357(10) Uani 1 1 d . . . . .
H10A H 0.2573 0.2646 0.1654 0.043 Uiso 1 1 calc R U . . .
C11 C 0.28937(13) 0.4308(4) 0.3084(4) 0.0319(9) Uani 1 1 d . . . . .
H11A H 0.2655 0.4718 0.3531 0.038 Uiso 1 1 calc R U . . .
C12 C 0.33314(13) 0.4760(4) 0.3354(4) 0.0295(8) Uani 1 1 d . . . . .
H12A H 0.3460 0.5543 0.4033 0.035 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 C3 2.105(3) . ?
Te1 C1 2.124(5) . ?
Te1 C2 2.129(3) . ?
Te1 I11 2.612(16) . ?
Fe1 C11 2.037(4) . ?
Fe1 C10 2.038(4) . ?
Fe1 C3 2.041(3) . ?
Fe1 C5 2.044(3) . ?
Fe1 C12 2.048(3) . ?
Fe1 C4 2.048(3) . ?
Fe1 C7 2.050(3) . ?
Fe1 C6 2.053(3) . ?
Fe1 C9 2.055(4) . ?
Fe1 C8 2.056(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C7 1.430(5) . ?
C3 C4 1.433(5) . ?
C4 C5 1.417(5) . ?
C4 H4A 1.0000 . ?
C5 C6 1.419(5) . ?
C5 H5A 1.0000 . ?
C6 C7 1.418(5) . ?
C6 H6A 1.0000 . ?
C7 H7A 1.0000 . ?
C8 C9 1.415(6) . ?
C8 C12 1.419(5) . ?
C8 H8A 1.0000 . ?
C9 C10 1.410(6) . ?
C9 H9A 1.0000 . ?
C10 C11 1.420(6) . ?
C10 H10A 1.0000 . ?
C11 C12 1.404(6) . ?
C11 H11A 1.0000 . ?
C12 H12A 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Te1 C1 94.05(14) . . ?
C3 Te1 C2 96.30(13) . . ?
C1 Te1 C2 95.74(16) . . ?
C3 Te1 I11 93.7(3) . . ?
C2 Te1 I11 89.9(3) . . ?
C11 Fe1 C10 40.79(16) . . ?
C11 Fe1 C3 157.84(15) . . ?
C10 Fe1 C3 160.85(15) . . ?
C11 Fe1 C5 121.60(15) . . ?
C10 Fe1 C5 105.89(15) . . ?
C3 Fe1 C5 68.47(13) . . ?
C11 Fe1 C12 40.19(16) . . ?
C10 Fe1 C12 67.95(16) . . ?
C3 Fe1 C12 123.99(15) . . ?
C5 Fe1 C12 158.21(16) . . ?
C11 Fe1 C4 158.49(15) . . ?
C10 Fe1 C4 122.98(15) . . ?
C3 Fe1 C4 41.01(13) . . ?
C5 Fe1 C4 40.53(14) . . ?
C12 Fe1 C4 160.24(15) . . ?
C11 Fe1 C7 120.81(15) . . ?
C10 Fe1 C7 155.81(16) . . ?
C3 Fe1 C7 40.91(13) . . ?
C5 Fe1 C7 68.23(14) . . ?
C12 Fe1 C7 108.33(14) . . ?
C4 Fe1 C7 68.72(13) . . ?
C11 Fe1 C6 105.49(15) . . ?
C10 Fe1 C6 119.95(16) . . ?
C3 Fe1 C6 68.43(13) . . ?
C5 Fe1 C6 40.52(15) . . ?
C12 Fe1 C6 122.91(15) . . ?
C4 Fe1 C6 68.37(14) . . ?
C7 Fe1 C6 40.42(13) . . ?
C11 Fe1 C9 68.19(16) . . ?
C10 Fe1 C9 40.30(17) . . ?
C3 Fe1 C9 125.87(15) . . ?
C5 Fe1 C9 121.67(16) . . ?
C12 Fe1 C9 68.03(16) . . ?
C4 Fe1 C9 108.60(15) . . ?
C7 Fe1 C9 162.62(16) . . ?
C6 Fe1 C9 156.08(17) . . ?
C11 Fe1 C8 67.81(15) . . ?
C10 Fe1 C8 67.66(17) . . ?
C3 Fe1 C8 110.52(14) . . ?
C5 Fe1 C8 158.52(16) . . ?
C12 Fe1 C8 40.45(15) . . ?
C4 Fe1 C8 124.43(15) . . ?
C7 Fe1 C8 126.05(15) . . ?
C6 Fe1 C8 160.66(16) . . ?
C9 Fe1 C8 40.27(16) . . ?
Te1 C1 H1A 109.5 . . ?
Te1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Te1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Te1 C2 H2A 109.5 . . ?
Te1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Te1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C3 C4 107.8(3) . . ?
C7 C3 Fe1 69.89(18) . . ?
C4 C3 Fe1 69.76(18) . . ?
C7 C3 Te1 123.8(2) . . ?
C4 C3 Te1 128.0(2) . . ?
Fe1 C3 Te1 131.31(16) . . ?
C5 C4 C3 107.5(3) . . ?
C5 C4 Fe1 69.55(19) . . ?
C3 C4 Fe1 69.22(18) . . ?
C5 C4 H4A 126.3 . . ?
C3 C4 H4A 126.3 . . ?
Fe1 C4 H4A 126.3 . . ?
C4 C5 C6 108.7(3) . . ?
C4 C5 Fe1 69.92(19) . . ?
C6 C5 Fe1 70.1(2) . . ?
C4 C5 H5A 125.7 . . ?
C6 C5 H5A 125.7 . . ?
Fe1 C5 H5A 125.7 . . ?
C7 C6 C5 108.1(3) . . ?
C7 C6 Fe1 69.68(19) . . ?
C5 C6 Fe1 69.4(2) . . ?
C7 C6 H6A 126.0 . . ?
C5 C6 H6A 126.0 . . ?
Fe1 C6 H6A 126.0 . . ?
C6 C7 C3 107.9(3) . . ?
C6 C7 Fe1 69.90(19) . . ?
C3 C7 Fe1 69.20(18) . . ?
C6 C7 H7A 126.0 . . ?
C3 C7 H7A 126.0 . . ?
Fe1 C7 H7A 126.0 . . ?
C9 C8 C12 108.1(4) . . ?
C9 C8 Fe1 69.8(2) . . ?
C12 C8 Fe1 69.5(2) . . ?
C9 C8 H8A 125.9 . . ?
C12 C8 H8A 125.9 . . ?
Fe1 C8 H8A 125.9 . . ?
C10 C9 C8 107.6(4) . . ?
C10 C9 Fe1 69.2(2) . . ?
C8 C9 Fe1 69.9(2) . . ?
C10 C9 H9A 126.2 . . ?
C8 C9 H9A 126.2 . . ?
Fe1 C9 H9A 126.2 . . ?
C9 C10 C11 108.3(4) . . ?
C9 C10 Fe1 70.5(2) . . ?
C11 C10 Fe1 69.6(2) . . ?
C9 C10 H10A 125.8 . . ?
C11 C10 H10A 125.8 . . ?
Fe1 C10 H10A 125.8 . . ?
C12 C11 C10 107.9(4) . . ?
C12 C11 Fe1 70.3(2) . . ?
C10 C11 Fe1 69.6(2) . . ?
C12 C11 H11A 126.0 . . ?
C10 C11 H11A 126.0 . . ?
Fe1 C11 H11A 126.0 . . ?
C11 C12 C8 108.0(4) . . ?
C11 C12 Fe1 69.5(2) . . ?
C8 C12 Fe1 70.1(2) . . ?
C11 C12 H12A 126.0 . . ?
C8 C12 H12A 126.0 . . ?
Fe1 C12 H12A 126.0 . . ?

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
C7 C3 C4 C5 0.5(4) . . . . ?
Fe1 C3 C4 C5 -59.3(2) . . . . ?
Te1 C3 C4 C5 173.5(2) . . . . ?
C7 C3 C4 Fe1 59.8(2) . . . . ?
Te1 C3 C4 Fe1 -127.2(2) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
Fe1 C4 C5 C6 -59.6(2) . . . . ?
C3 C4 C5 Fe1 59.1(2) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
Fe1 C5 C6 C7 -59.1(2) . . . . ?
C4 C5 C6 Fe1 59.5(2) . . . . ?
C5 C6 C7 C3 0.0(4) . . . . ?
Fe1 C6 C7 C3 -59.0(2) . . . . ?
C5 C6 C7 Fe1 58.9(2) . . . . ?
C4 C3 C7 C6 -0.3(4) . . . . ?
Fe1 C3 C7 C6 59.4(2) . . . . ?
Te1 C3 C7 C6 -173.7(2) . . . . ?
C4 C3 C7 Fe1 -59.7(2) . . . . ?
Te1 C3 C7 Fe1 126.9(2) . . . . ?
C12 C8 C9 C10 0.1(4) . . . . ?
Fe1 C8 C9 C10 59.2(3) . . . . ?
C12 C8 C9 Fe1 -59.1(2) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
Fe1 C9 C10 C11 59.5(3) . . . . ?
C8 C9 C10 Fe1 -59.6(2) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
Fe1 C10 C11 C12 60.1(2) . . . . ?
C9 C10 C11 Fe1 -60.1(3) . . . . ?
C10 C11 C12 C8 0.0(4) . . . . ?
Fe1 C11 C12 C8 59.8(2) . . . . ?
C10 C11 C12 Fe1 -59.7(3) . . . . ?
C9 C8 C12 C11 -0.1(4) . . . . ?
Fe1 C8 C12 C11 -59.4(2) . . . . ?
C9 C8 C12 Fe1 59.3(3) . . . . ?

_refine_diff_density_max         0.681
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.132

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1913311'
loop_
_audit_author_name
_audit_author_address
'Yury Torubaev'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Diiodo-methyl-phenyl-tellurium
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H8 I2 Te'
_chemical_formula_weight         473.53

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   12.2569(7)
_cell_length_b                   18.8047(11)
_cell_length_c                   9.8254(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.5430(10)
_cell_angle_gamma                90
_cell_volume                     2245.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7981
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.802
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    8.091
_shelx_estimated_absorpt_T_min   0.195
_shelx_estimated_absorpt_T_max   0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.178
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18024
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.355
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5946
_reflns_number_gt                5253
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0354P)²+3.4646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5946
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Te1A Te 1.49331(2) 0.08616(2) 1.33811(3) 0.02365(7) Uani 1 1 d . . . . .
I2A I 1.48789(2) -0.06835(2) 1.26587(3) 0.03192(8) Uani 1 1 d . . . . .
I1A I 1.49474(3) 0.23524(2) 1.38806(4) 0.04482(10) Uani 1 1 d . . . . .
C2A C 1.3185(3) 0.0885(2) 1.2990(4) 0.0253(8) Uani 1 1 d . . . . .
C3A C 1.2623(4) 0.0866(3) 1.1690(5) 0.0411(12) Uani 1 1 d . . . . .
H3AA H 1.3010 0.0821 1.0918 0.049 Uiso 1 1 calc R U . . .
C5A C 1.0932(4) 0.0972(3) 1.2619(5) 0.0377(11) Uani 1 1 d . . . . .
H5AA H 1.0153 0.1015 1.2490 0.045 Uiso 1 1 calc R U . . .
C7A C 1.2626(4) 0.0919(3) 1.4110(5) 0.0426(12) Uani 1 1 d . . . . .
H7AA H 1.3017 0.0908 1.5011 0.051 Uiso 1 1 calc R U . . .
C1A C 1.5275(4) 0.1072(3) 1.1359(5) 0.0424(12) Uani 1 1 d . . . . .
H1AA H 1.4945 0.1528 1.1047 0.064 Uiso 1 1 calc R U . . .
H1AB H 1.4964 0.0693 1.0744 0.064 Uiso 1 1 calc R U . . .
H1AC H 1.6073 0.1093 1.1353 0.064 Uiso 1 1 calc R U . . .
C6A C 1.1490(4) 0.0969(3) 1.3920(5) 0.0446(13) Uani 1 1 d . . . . .
H6AA H 1.1098 0.1000 1.4691 0.054 Uiso 1 1 calc R U . . .
C4A C 1.1479(4) 0.0914(3) 1.1510(5) 0.0449(13) Uani 1 1 d . . . . .
H4AA H 1.1083 0.0907 1.0612 0.054 Uiso 1 1 calc R U . . .
Te1B Te 0.81653(2) 0.10310(2) 0.71631(3) 0.02476(7) Uani 1 1 d . . . . .
I1B I 0.82251(3) 0.10893(2) 1.01005(3) 0.04041(9) Uani 1 1 d . . . . .
I2B I 0.80470(3) 0.10349(2) 0.41286(3) 0.03588(8) Uani 1 1 d . . . . .
C1B C 0.7523(4) 0.2077(3) 0.7019(5) 0.0361(10) Uani 1 1 d . . . . .
H1BA H 0.7756 0.2332 0.7878 0.054 Uiso 1 1 calc R U . . .
H1BB H 0.6717 0.2057 0.6856 0.054 Uiso 1 1 calc R U . . .
H1BC H 0.7798 0.2326 0.6257 0.054 Uiso 1 1 calc R U . . .
C2B C 0.9856(4) 0.1294(3) 0.7363(5) 0.0323(10) Uani 1 1 d . . . . .
C3B C 1.0610(10) 0.0755(7) 0.7698(14) 0.031(3) Uiso 0.5 1 d . . P A 1
H3BA H 1.0337 0.0295 0.7867 0.037 Uiso 0.5 1 calc R U P A 1
C4B C 1.1716(14) 0.0844(9) 0.7801(17) 0.034(4) Uiso 0.5 1 d . . P A 1
H4BA H 1.2220 0.0470 0.8065 0.041 Uiso 0.5 1 calc R U P A 1
C5B C 1.2085(9) 0.1584(6) 0.7462(13) 0.035(2) Uiso 0.5 1 d . . P A 1
H5BA H 1.2848 0.1689 0.7526 0.042 Uiso 0.5 1 calc R U P A 1
C6B C 1.1332(10) 0.2099(7) 0.7066(14) 0.051(3) Uiso 0.5 1 d . . P A 1
H6BA H 1.1582 0.2561 0.6864 0.061 Uiso 0.5 1 calc R U P A 1
C7B C 1.0208(9) 0.1969(6) 0.6948(12) 0.041(2) Uiso 0.5 1 d . . P A 1
H7BA H 0.9690 0.2322 0.6599 0.049 Uiso 0.5 1 calc R U P A 1
C3' C 1.0594(10) 0.0741(7) 0.7373(13) 0.029(3) Uiso 0.5 1 d . . P A 2
H3'A H 1.0357 0.0263 0.7232 0.035 Uiso 0.5 1 calc R U P A 2
C4' C 1.1733(14) 0.0926(9) 0.7607(17) 0.035(4) Uiso 0.5 1 d . . P A 2
H4'A H 1.2246 0.0557 0.7512 0.042 Uiso 0.5 1 calc R U P A 2
C5' C 1.2106(9) 0.1510(6) 0.7917(12) 0.035(2) Uiso 0.5 1 d . . P A 2
H5'A H 1.2877 0.1578 0.8143 0.042 Uiso 0.5 1 calc R U P A 2
C6' C 1.1384(11) 0.2075(8) 0.7934(14) 0.056(3) Uiso 0.5 1 d . . P A 2
H6'A H 1.1665 0.2544 0.8074 0.067 Uiso 0.5 1 calc R U P A 2
C7' C 1.0250(10) 0.1965(7) 0.7748(13) 0.048(3) Uiso 0.5 1 d . . P A 2
H7'A H 0.9758 0.2342 0.7882 0.058 Uiso 0.5 1 calc R U P A 2


_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
Te1A C1A 2.120(5) . ?
Te1A C2A 2.127(4) . ?
Te1A I1A 2.8457(5) . ?
Te1A I2A 2.9896(4) . ?
C2A C3A 1.370(6) . ?
C2A C7A 1.372(6) . ?
C3A C4A 1.393(7) . ?
C3A H3AA 0.9500 . ?
C5A C4A 1.356(8) . ?
C5A C6A 1.368(7) . ?
C5A H5AA 0.9500 . ?
C7A C6A 1.384(7) . ?
C7A H7AA 0.9500 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C6A H6AA 0.9500 . ?
C4A H4AA 0.9500 . ?
Te1B C2B 2.114(4) . ?
Te1B C1B 2.116(5) . ?
Te1B I1B 2.8794(4) . ?
Te1B I2B 2.9661(4) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B C3' 1.377(13) . ?
C2B C3B 1.382(13) . ?
C2B C7' 1.387(13) . ?
C2B C7B 1.418(12) . ?
C3B C4B 1.36(2) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.51(2) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.359(16) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.390(16) . ?
C6B H6BA 0.9500 . ?
C7B H7BA 0.9500 . ?
C3' C4' 1.43(2) . ?
C3' H3'A 0.9500 . ?
C4' C5' 1.21(2) . ?
C4' H4'A 0.9500 . ?
C5' C6' 1.385(17) . ?
C5' H5'A 0.9500 . ?
C6' C7' 1.393(17) . ?
C6' H6'A 0.9500 . ?
C7' H7'A 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
C1A Te1A C2A 98.33(19) . . ?
C1A Te1A I1A 88.85(17) . . ?
C2A Te1A I1A 89.63(12) . . ?
C1A Te1A I2A 87.72(17) . . ?
C2A Te1A I2A 89.27(12) . . ?
I1A Te1A I2A 176.208(14) . . ?
C3A C2A C7A 120.4(4) . . ?
C3A C2A Te1A 122.6(3) . . ?
C7A C2A Te1A 117.0(3) . . ?
C2A C3A C4A 119.4(5) . . ?
C2A C3A H3AA 120.3 . . ?
C4A C3A H3AA 120.3 . . ?
C4A C5A C6A 120.7(5) . . ?
C4A C5A H5AA 119.6 . . ?
C6A C5A H5AA 119.6 . . ?
C2A C7A C6A 119.7(4) . . ?
C2A C7A H7AA 120.2 . . ?
C6A C7A H7AA 120.2 . . ?
Te1A C1A H1AA 109.5 . . ?
Te1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
Te1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C5A C6A C7A 119.8(5) . . ?
C5A C6A H6AA 120.1 . . ?
C7A C6A H6AA 120.1 . . ?
C5A C4A C3A 120.0(5) . . ?
C5A C4A H4AA 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C2B Te1B C1B 98.06(19) . . ?
C2B Te1B I1B 90.12(13) . . ?
C1B Te1B I1B 89.54(14) . . ?
C2B Te1B I2B 90.62(13) . . ?
C1B Te1B I2B 87.80(14) . . ?
I1B Te1B I2B 177.318(14) . . ?
Te1B C1B H1BA 109.5 . . ?
Te1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
Te1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C3' C2B C7' 118.7(8) . . ?
C3B C2B C7B 120.4(8) . . ?
C3' C2B Te1B 117.3(6) . . ?
C3B C2B Te1B 117.9(6) . . ?
C7' C2B Te1B 122.7(6) . . ?
C7B C2B Te1B 120.9(5) . . ?
C4B C3B C2B 123.9(12) . . ?
C4B C3B H3BA 118.0 . . ?
C2B C3B H3BA 118.0 . . ?
C3B C4B C5B 114.9(14) . . ?
C3B C4B H4BA 122.5 . . ?
C5B C4B H4BA 122.5 . . ?
C6B C5B C4B 120.5(12) . . ?
C6B C5B H5BA 119.8 . . ?
C4B C5B H5BA 119.8 . . ?
C5B C6B C7B 121.8(12) . . ?
C5B C6B H6BA 119.1 . . ?
C7B C6B H6BA 119.1 . . ?
C6B C7B C2B 118.0(10) . . ?
C6B C7B H7BA 121.0 . . ?
C2B C7B H7BA 121.0 . . ?
C2B C3' C4' 116.4(12) . . ?
C2B C3' H3'A 121.8 . . ?
C4' C3' H3'A 121.8 . . ?
C5' C4' C3' 126.2(15) . . ?
C5' C4' H4'A 116.9 . . ?
C3' C4' H4'A 116.9 . . ?
C4' C5' C6' 118.5(13) . . ?
C4' C5' H5'A 120.8 . . ?
C6' C5' H5'A 120.8 . . ?
C5' C6' C7' 120.9(12) . . ?
C5' C6' H6'A 119.6 . . ?
C7' C6' H6'A 119.6 . . ?
C2B C7' C6' 118.5(11) . . ?
C2B C7' H7'A 120.8 . . ?
C6' C7' H7'A 120.8 . . ?

_refine_diff_density_max         1.453
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.168

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1913310'
loop_
_audit_author_name
_audit_author_address
'Yury Torubaev'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Diiodo-methyl-ferrocenyl-tellurium
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H12 Fe I2 Te'
_chemical_formula_weight         581.46

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'
I I -0.4742 1.8119 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.2752(11)
_cell_length_b                   9.3588(11)
_cell_length_c                   16.4985(19)
_cell_angle_alpha                73.955(2)
_cell_angle_beta                 87.578(2)
_cell_angle_gamma                87.001(2)
_cell_volume                     1373.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2331
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.58

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.811
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    7.641
_shelx_estimated_absorpt_T_min   0.515
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19085
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6634
_reflns_number_gt                4083
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0221P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6634
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0831
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_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
Te1A Te 0.35524(5) -0.00316(5) 0.64158(3) 0.01930(12) Uani 1 1 d . . . . .
I1A I 0.33887(6) 0.31978(6) 0.59681(4) 0.03178(15) Uani 1 1 d . . . . .
I2A I 0.37287(6) -0.32802(6) 0.67469(4) 0.02901(14) Uani 1 1 d . . . . .
Fe1A Fe 0.31960(11) 0.06597(12) 0.85830(7) 0.0188(3) Uani 1 1 d . . . . .
C1A C 0.1214(8) -0.0163(8) 0.6645(5) 0.0233(18) Uani 1 1 d . . . . .
H1AA H 0.0794 0.0824 0.6635 0.035 Uiso 1 1 calc R U . . .
H1AB H 0.1015 -0.0860 0.7197 0.035 Uiso 1 1 calc R U . . .
H1AC H 0.0787 -0.0512 0.6204 0.035 Uiso 1 1 calc R U . . .
C2A C 0.4087(8) -0.0210(8) 0.7677(5) 0.0177(16) Uani 1 1 d . . . . .
C3A C 0.3698(8) -0.1369(8) 0.8397(5) 0.0200(17) Uani 1 1 d . . . . .
H3AA H 0.3004 -0.2160 0.8414 0.024 Uiso 1 1 calc R U . . .
C4A C 0.4470(8) -0.1204(9) 0.9088(5) 0.0246(19) Uani 1 1 d . . . . .
H4AA H 0.4405 -0.1852 0.9681 0.029 Uiso 1 1 calc R U . . .
C5A C 0.5330(8) 0.0043(8) 0.8794(5) 0.0210(17) Uani 1 1 d . . . . .
H5AA H 0.5968 0.0434 0.9150 0.025 Uiso 1 1 calc R U . . .
C6A C 0.5121(8) 0.0676(8) 0.7922(5) 0.0224(18) Uani 1 1 d . . . . .
H6AA H 0.5595 0.1568 0.7549 0.027 Uiso 1 1 calc R U . . .
C7A C 0.1453(9) 0.2071(9) 0.8138(5) 0.029(2) Uani 1 1 d . . . . .
H7AA H 0.1114 0.2371 0.7545 0.035 Uiso 1 1 calc R U . . .
C8A C 0.1021(8) 0.0826(10) 0.8784(6) 0.031(2) Uani 1 1 d . . . . .
H8AA H 0.0310 0.0091 0.8731 0.037 Uiso 1 1 calc R U . . .
C9A C 0.1738(9) 0.0806(9) 0.9518(6) 0.033(2) Uani 1 1 d . . . . .
H9AA H 0.1628 0.0057 1.0079 0.039 Uiso 1 1 calc R U . . .
C10A C 0.2647(9) 0.2030(9) 0.9325(5) 0.031(2) Uani 1 1 d . . . . .
H10A H 0.3293 0.2294 0.9726 0.037 Uiso 1 1 calc R U . . .
C11A C 0.2472(8) 0.2819(8) 0.8479(5) 0.0220(18) Uani 1 1 d . . . . .
H11A H 0.2977 0.3738 0.8168 0.026 Uiso 1 1 calc R U . . .
Te1B Te 0.77293(5) 0.66272(5) 0.61827(3) 0.01825(12) Uani 1 1 d . . . . .
I1B I 0.80965(6) 0.34842(6) 0.64471(4) 0.02798(14) Uani 1 1 d . . . . .
I2B I 0.74428(6) 0.99562(6) 0.57283(3) 0.02619(14) Uani 1 1 d . . . . .
Fe1B Fe 0.80801(12) 0.53657(12) 0.85355(7) 0.0198(3) Uani 1 1 d . . . . .
C1B C 0.9781(8) 0.6844(9) 0.5533(5) 0.0273(19) Uani 1 1 d . . . . .
H1BA H 1.0510 0.6218 0.5898 0.041 Uiso 1 1 calc R U . . .
H1BB H 1.0050 0.7885 0.5387 0.041 Uiso 1 1 calc R U . . .
H1BC H 0.9725 0.6528 0.5017 0.041 Uiso 1 1 calc R U . . .
C2B C 0.8546(8) 0.6653(8) 0.7348(5) 0.0202(17) Uani 1 1 d . . . . .
C3B C 0.9813(8) 0.5832(9) 0.7726(5) 0.0249(19) Uani 1 1 d . . . . .
H3BA H 1.0405 0.5094 0.7502 0.030 Uiso 1 1 calc R U . . .
C4B C 1.0070(9) 0.6219(9) 0.8468(5) 0.030(2) Uani 1 1 d . . . . .
H4BA H 1.0878 0.5824 0.8861 0.036 Uiso 1 1 calc R U . . .
C5B C 0.8955(10) 0.7301(9) 0.8550(5) 0.033(2) Uani 1 1 d . . . . .
H5BA H 0.8849 0.7771 0.9026 0.039 Uiso 1 1 calc R U . . .
C6B C 0.8001(9) 0.7552(8) 0.7878(5) 0.029(2) Uani 1 1 d . . . . .
H6BA H 0.7124 0.8240 0.7783 0.035 Uiso 1 1 calc R U . . .
C7B C 0.6436(8) 0.4006(8) 0.8504(5) 0.0244(19) Uani 1 1 d . . . . .
H7BA H 0.5890 0.3990 0.7997 0.029 Uiso 1 1 calc R U . . .
C8B C 0.7701(9) 0.3157(8) 0.8798(5) 0.028(2) Uani 1 1 d . . . . .
H8BA H 0.8219 0.2436 0.8528 0.033 Uiso 1 1 calc R U . . .
C9B C 0.8136(9) 0.3507(9) 0.9532(5) 0.0265(19) Uani 1 1 d . . . . .
H9BA H 0.8994 0.3068 0.9876 0.032 Uiso 1 1 calc R U . . .
C10B C 0.7133(9) 0.4569(9) 0.9684(5) 0.032(2) Uani 1 1 d . . . . .
H10B H 0.7156 0.5033 1.0161 0.038 Uiso 1 1 calc R U . . .
C11B C 0.6088(9) 0.4893(9) 0.9060(6) 0.032(2) Uani 1 1 d . . . . .
H11B H 0.5242 0.5614 0.9018 0.038 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
Te1A C2A 2.119(7) . ?
Te1A C1A 2.190(7) . ?
Te1A I1A 2.9036(8) . ?
Te1A I2A 2.9336(8) . ?
Fe1A C2A 2.020(7) . ?
Fe1A C3A 2.034(7) . ?
Fe1A C9A 2.036(8) . ?
Fe1A C10A 2.036(8) . ?
Fe1A C8A 2.036(8) . ?
Fe1A C5A 2.049(7) . ?
Fe1A C4A 2.049(8) . ?
Fe1A C6A 2.051(7) . ?
Fe1A C7A 2.059(8) . ?
Fe1A C11A 2.059(7) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A C3A 1.418(10) . ?
C2A C6A 1.440(10) . ?
C3A C4A 1.419(10) . ?
C3A H3AA 1.0000 . ?
C4A C5A 1.409(10) . ?
C4A H4AA 1.0000 . ?
C5A C6A 1.414(10) . ?
C5A H5AA 1.0000 . ?
C6A H6AA 1.0000 . ?
C7A C8A 1.407(11) . ?
C7A C11A 1.425(11) . ?
C7A H7AA 1.0000 . ?
C8A C9A 1.401(11) . ?
C8A H8AA 1.0000 . ?
C9A C10A 1.414(12) . ?
C9A H9AA 1.0000 . ?
C10A C11A 1.398(11) . ?
C10A H10A 1.0000 . ?
C11A H11A 1.0000 . ?
Te1B C2B 2.103(7) . ?
Te1B C1B 2.135(7) . ?
Te1B I1B 2.8560(8) . ?
Te1B I2B 2.9964(8) . ?
Fe1B C10B 2.016(8) . ?
Fe1B C11B 2.024(8) . ?
Fe1B C5B 2.030(8) . ?
Fe1B C3B 2.032(7) . ?
Fe1B C6B 2.033(8) . ?
Fe1B C9B 2.037(8) . ?
Fe1B C4B 2.035(8) . ?
Fe1B C8B 2.038(7) . ?
Fe1B C2B 2.039(7) . ?
Fe1B C7B 2.048(8) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B C6B 1.433(10) . ?
C2B C3B 1.436(11) . ?
C3B C4B 1.401(11) . ?
C3B H3BA 1.0000 . ?
C4B C5B 1.438(12) . ?
C4B H4BA 1.0000 . ?
C5B C6B 1.410(11) . ?
C5B H5BA 1.0000 . ?
C6B H6BA 1.0000 . ?
C7B C8B 1.408(11) . ?
C7B C11B 1.414(11) . ?
C7B H7BA 1.0000 . ?
C8B C9B 1.417(11) . ?
C8B H8BA 1.0000 . ?
C9B C10B 1.393(11) . ?
C9B H9BA 1.0000 . ?
C10B C11B 1.406(11) . ?
C10B H10B 1.0000 . ?
C11B H11B 1.0000 . ?

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
C2A Te1A C1A 96.5(3) . . ?
C2A Te1A I1A 92.7(2) . . ?
C1A Te1A I1A 92.3(2) . . ?
C2A Te1A I2A 90.9(2) . . ?
C1A Te1A I2A 88.3(2) . . ?
I1A Te1A I2A 176.16(3) . . ?
C2A Fe1A C3A 40.9(3) . . ?
C2A Fe1A C9A 155.3(3) . . ?
C3A Fe1A C9A 118.9(3) . . ?
C2A Fe1A C10A 163.7(3) . . ?
C3A Fe1A C10A 152.9(3) . . ?
C9A Fe1A C10A 40.7(3) . . ?
C2A Fe1A C8A 122.3(3) . . ?
C3A Fe1A C8A 108.1(3) . . ?
C9A Fe1A C8A 40.3(3) . . ?
C10A Fe1A C8A 68.0(4) . . ?
C2A Fe1A C5A 68.4(3) . . ?
C3A Fe1A C5A 68.2(3) . . ?
C9A Fe1A C5A 123.2(3) . . ?
C10A Fe1A C5A 106.0(3) . . ?
C8A Fe1A C5A 160.4(3) . . ?
C2A Fe1A C4A 68.5(3) . . ?
C3A Fe1A C4A 40.7(3) . . ?
C9A Fe1A C4A 105.3(3) . . ?
C10A Fe1A C4A 117.8(3) . . ?
C8A Fe1A C4A 124.5(3) . . ?
C5A Fe1A C4A 40.2(3) . . ?
C2A Fe1A C6A 41.4(3) . . ?
C3A Fe1A C6A 69.1(3) . . ?
C9A Fe1A C6A 160.6(4) . . ?
C10A Fe1A C6A 124.6(3) . . ?
C8A Fe1A C6A 158.2(3) . . ?
C5A Fe1A C6A 40.3(3) . . ?
C4A Fe1A C6A 68.3(3) . . ?
C2A Fe1A C7A 111.0(3) . . ?
C3A Fe1A C7A 127.8(3) . . ?
C9A Fe1A C7A 67.5(3) . . ?
C10A Fe1A C7A 67.6(3) . . ?
C8A Fe1A C7A 40.2(3) . . ?
C5A Fe1A C7A 156.7(3) . . ?
C4A Fe1A C7A 162.9(3) . . ?
C6A Fe1A C7A 123.4(3) . . ?
C2A Fe1A C11A 128.5(3) . . ?
C3A Fe1A C11A 165.7(3) . . ?
C9A Fe1A C11A 67.7(3) . . ?
C10A Fe1A C11A 39.9(3) . . ?
C8A Fe1A C11A 67.9(3) . . ?
C5A Fe1A C11A 120.3(3) . . ?
C4A Fe1A C11A 153.0(3) . . ?
C6A Fe1A C11A 109.1(3) . . ?
C7A Fe1A C11A 40.5(3) . . ?
Te1A C1A H1AA 109.5 . . ?
Te1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
Te1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C3A C2A C6A 108.3(7) . . ?
C3A C2A Fe1A 70.0(4) . . ?
C6A C2A Fe1A 70.4(4) . . ?
C3A C2A Te1A 125.9(5) . . ?
C6A C2A Te1A 124.9(5) . . ?
Fe1A C2A Te1A 133.6(4) . . ?
C2A C3A C4A 107.7(7) . . ?
C2A C3A Fe1A 69.0(4) . . ?
C4A C3A Fe1A 70.2(4) . . ?
C2A C3A H3AA 126.1 . . ?
C4A C3A H3AA 126.1 . . ?
Fe1A C3A H3AA 126.1 . . ?
C5A C4A C3A 108.1(7) . . ?
C5A C4A Fe1A 69.9(4) . . ?
C3A C4A Fe1A 69.1(4) . . ?
C5A C4A H4AA 126.0 . . ?
C3A C4A H4AA 126.0 . . ?
Fe1A C4A H4AA 126.0 . . ?
C4A C5A C6A 109.3(7) . . ?
C4A C5A Fe1A 69.9(4) . . ?
C6A C5A Fe1A 69.9(4) . . ?
C4A C5A H5AA 125.3 . . ?
C6A C5A H5AA 125.3 . . ?
Fe1A C5A H5AA 125.3 . . ?
C5A C6A C2A 106.6(7) . . ?
C5A C6A Fe1A 69.8(4) . . ?
C2A C6A Fe1A 68.1(4) . . ?
C5A C6A H6AA 126.7 . . ?
C2A C6A H6AA 126.7 . . ?
Fe1A C6A H6AA 126.7 . . ?
C8A C7A C11A 107.7(7) . . ?
C8A C7A Fe1A 69.0(5) . . ?
C11A C7A Fe1A 69.8(4) . . ?
C8A C7A H7AA 126.1 . . ?
C11A C7A H7AA 126.1 . . ?
Fe1A C7A H7AA 126.1 . . ?
C9A C8A C7A 108.3(8) . . ?
C9A C8A Fe1A 69.9(5) . . ?
C7A C8A Fe1A 70.8(5) . . ?
C9A C8A H8AA 125.9 . . ?
C7A C8A H8AA 125.9 . . ?
Fe1A C8A H8AA 125.9 . . ?
C8A C9A C10A 108.0(8) . . ?
C8A C9A Fe1A 69.9(5) . . ?
C10A C9A Fe1A 69.7(5) . . ?
C8A C9A H9AA 126.0 . . ?
C10A C9A H9AA 126.0 . . ?
Fe1A C9A H9AA 126.0 . . ?
C11A C10A C9A 108.3(8) . . ?
C11A C10A Fe1A 70.9(5) . . ?
C9A C10A Fe1A 69.7(5) . . ?
C11A C10A H10A 125.8 . . ?
C9A C10A H10A 125.8 . . ?
Fe1A C10A H10A 125.8 . . ?
C10A C11A C7A 107.7(7) . . ?
C10A C11A Fe1A 69.2(4) . . ?
C7A C11A Fe1A 69.7(4) . . ?
C10A C11A H11A 126.2 . . ?
C7A C11A H11A 126.2 . . ?
Fe1A C11A H11A 126.2 . . ?
C2B Te1B C1B 94.9(3) . . ?
C2B Te1B I1B 95.8(2) . . ?
C1B Te1B I1B 88.0(2) . . ?
C2B Te1B I2B 88.5(2) . . ?
C1B Te1B I2B 88.0(2) . . ?
I1B Te1B I2B 174.34(3) . . ?
C10B Fe1B C11B 40.7(3) . . ?
C10B Fe1B C5B 105.9(3) . . ?
C11B Fe1B C5B 119.4(4) . . ?
C10B Fe1B C3B 153.6(3) . . ?
C11B Fe1B C3B 164.7(4) . . ?
C5B Fe1B C3B 68.3(3) . . ?
C10B Fe1B C6B 123.8(3) . . ?
C11B Fe1B C6B 107.0(3) . . ?
C5B Fe1B C6B 40.6(3) . . ?
C3B Fe1B C6B 69.6(3) . . ?
C10B Fe1B C9B 40.2(3) . . ?
C11B Fe1B C9B 68.4(3) . . ?
C5B Fe1B C9B 123.3(3) . . ?
C3B Fe1B C9B 120.0(3) . . ?
C6B Fe1B C9B 160.0(3) . . ?
C10B Fe1B C4B 118.3(4) . . ?
C11B Fe1B C4B 153.9(4) . . ?
C5B Fe1B C4B 41.4(3) . . ?
C3B Fe1B C4B 40.3(3) . . ?
C6B Fe1B C4B 69.8(3) . . ?
C9B Fe1B C4B 105.4(3) . . ?
C10B Fe1B C8B 67.6(3) . . ?
C11B Fe1B C8B 67.9(3) . . ?
C5B Fe1B C8B 161.5(4) . . ?
C3B Fe1B C8B 109.2(3) . . ?
C6B Fe1B C8B 157.4(4) . . ?
C9B Fe1B C8B 40.7(3) . . ?
C4B Fe1B C8B 124.8(3) . . ?
C10B Fe1B C2B 162.6(3) . . ?
C11B Fe1B C2B 126.5(3) . . ?
C5B Fe1B C2B 68.2(3) . . ?
C3B Fe1B C2B 41.3(3) . . ?
C6B Fe1B C2B 41.2(3) . . ?
C9B Fe1B C2B 156.8(3) . . ?
C4B Fe1B C2B 69.0(3) . . ?
C8B Fe1B C2B 123.0(3) . . ?
C10B Fe1B C7B 68.2(3) . . ?
C11B Fe1B C7B 40.6(3) . . ?
C5B Fe1B C7B 155.4(3) . . ?
C3B Fe1B C7B 127.5(3) . . ?
C6B Fe1B C7B 121.4(3) . . ?
C9B Fe1B C7B 68.6(3) . . ?
C4B Fe1B C7B 162.7(3) . . ?
C8B Fe1B C7B 40.3(3) . . ?
C2B Fe1B C7B 109.9(3) . . ?
Te1B C1B H1BA 109.5 . . ?
Te1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
Te1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C6B C2B C3B 107.9(7) . . ?
C6B C2B Fe1B 69.2(4) . . ?
C3B C2B Fe1B 69.1(4) . . ?
C6B C2B Te1B 126.5(6) . . ?
C3B C2B Te1B 125.5(6) . . ?
Fe1B C2B Te1B 130.1(4) . . ?
C4B C3B C2B 108.8(7) . . ?
C4B C3B Fe1B 70.0(5) . . ?
C2B C3B Fe1B 69.6(4) . . ?
C4B C3B H3BA 125.6 . . ?
C2B C3B H3BA 125.6 . . ?
Fe1B C3B H3BA 125.6 . . ?
C3B C4B C5B 106.9(8) . . ?
C3B C4B Fe1B 69.7(5) . . ?
C5B C4B Fe1B 69.1(5) . . ?
C3B C4B H4BA 126.6 . . ?
C5B C4B H4BA 126.6 . . ?
Fe1B C4B H4BA 126.6 . . ?
C6B C5B C4B 109.7(7) . . ?
C6B C5B Fe1B 69.8(4) . . ?
C4B C5B Fe1B 69.5(5) . . ?
C6B C5B H5BA 125.1 . . ?
C4B C5B H5BA 125.1 . . ?
Fe1B C5B H5BA 125.1 . . ?
C5B C6B C2B 106.7(7) . . ?
C5B C6B Fe1B 69.6(5) . . ?
C2B C6B Fe1B 69.6(4) . . ?
C5B C6B H6BA 126.6 . . ?
C2B C6B H6BA 126.6 . . ?
Fe1B C6B H6BA 126.6 . . ?
C8B C7B C11B 106.9(8) . . ?
C8B C7B Fe1B 69.4(4) . . ?
C11B C7B Fe1B 68.8(4) . . ?
C8B C7B H7BA 126.5 . . ?
C11B C7B H7BA 126.5 . . ?
Fe1B C7B H7BA 126.5 . . ?
C7B C8B C9B 109.0(7) . . ?
C7B C8B Fe1B 70.2(4) . . ?
C9B C8B Fe1B 69.6(4) . . ?
C7B C8B H8BA 125.5 . . ?
C9B C8B H8BA 125.5 . . ?
Fe1B C8B H8BA 125.5 . . ?
C10B C9B C8B 106.8(8) . . ?
C10B C9B Fe1B 69.1(5) . . ?
C8B C9B Fe1B 69.7(4) . . ?
C10B C9B H9BA 126.6 . . ?
C8B C9B H9BA 126.6 . . ?
Fe1B C9B H9BA 126.6 . . ?
C9B C10B C11B 109.3(8) . . ?
C9B C10B Fe1B 70.7(5) . . ?
C11B C10B Fe1B 69.9(5) . . ?
C9B C10B H10B 125.4 . . ?
C11B C10B H10B 125.4 . . ?
Fe1B C10B H10B 125.4 . . ?
C10B C11B C7B 107.9(7) . . ?
C10B C11B Fe1B 69.3(5) . . ?
C7B C11B Fe1B 70.6(4) . . ?
C10B C11B H11B 126.0 . . ?
C7B C11B H11B 126.0 . . ?
Fe1B C11B H11B 126.0 . . ?

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
C6A C2A C3A C4A 0.5(8) . . . . ?
Fe1A C2A C3A C4A -59.8(5) . . . . ?
Te1A C2A C3A C4A 170.2(5) . . . . ?
C6A C2A C3A Fe1A 60.3(5) . . . . ?
Te1A C2A C3A Fe1A -130.0(5) . . . . ?
C2A C3A C4A C5A -0.2(8) . . . . ?
Fe1A C3A C4A C5A -59.2(5) . . . . ?
C2A C3A C4A Fe1A 59.1(5) . . . . ?
C3A C4A C5A C6A -0.2(9) . . . . ?
Fe1A C4A C5A C6A -58.9(5) . . . . ?
C3A C4A C5A Fe1A 58.7(5) . . . . ?
C4A C5A C6A C2A 0.5(8) . . . . ?
Fe1A C5A C6A C2A -58.4(5) . . . . ?
C4A C5A C6A Fe1A 58.9(5) . . . . ?
C3A C2A C6A C5A -0.6(8) . . . . ?
Fe1A C2A C6A C5A 59.4(5) . . . . ?
Te1A C2A C6A C5A -170.4(5) . . . . ?
C3A C2A C6A Fe1A -60.0(5) . . . . ?
Te1A C2A C6A Fe1A 130.1(5) . . . . ?
C11A C7A C8A C9A 0.8(9) . . . . ?
Fe1A C7A C8A C9A 60.1(6) . . . . ?
C11A C7A C8A Fe1A -59.2(5) . . . . ?
C7A C8A C9A C10A -1.2(9) . . . . ?
Fe1A C8A C9A C10A 59.5(6) . . . . ?
C7A C8A C9A Fe1A -60.6(6) . . . . ?
C8A C9A C10A C11A 1.0(9) . . . . ?
Fe1A C9A C10A C11A 60.6(6) . . . . ?
C8A C9A C10A Fe1A -59.6(6) . . . . ?
C9A C10A C11A C7A -0.5(9) . . . . ?
Fe1A C10A C11A C7A 59.3(5) . . . . ?
C9A C10A C11A Fe1A -59.8(6) . . . . ?
C8A C7A C11A C10A -0.2(9) . . . . ?
Fe1A C7A C11A C10A -59.0(5) . . . . ?
C8A C7A C11A Fe1A 58.8(5) . . . . ?
C6B C2B C3B C4B -0.8(9) . . . . ?
Fe1B C2B C3B C4B -59.2(5) . . . . ?
Te1B C2B C3B C4B 175.7(5) . . . . ?
C6B C2B C3B Fe1B 58.4(5) . . . . ?
Te1B C2B C3B Fe1B -125.1(5) . . . . ?
C2B C3B C4B C5B -0.4(9) . . . . ?
Fe1B C3B C4B C5B -59.3(5) . . . . ?
C2B C3B C4B Fe1B 59.0(5) . . . . ?
C3B C4B C5B C6B 1.4(9) . . . . ?
Fe1B C4B C5B C6B -58.3(6) . . . . ?
C3B C4B C5B Fe1B 59.7(5) . . . . ?
C4B C5B C6B C2B -1.9(9) . . . . ?
Fe1B C5B C6B C2B -60.0(5) . . . . ?
C4B C5B C6B Fe1B 58.1(6) . . . . ?
C3B C2B C6B C5B 1.6(8) . . . . ?
Fe1B C2B C6B C5B 60.0(5) . . . . ?
Te1B C2B C6B C5B -174.8(5) . . . . ?
C3B C2B C6B Fe1B -58.4(5) . . . . ?
Te1B C2B C6B Fe1B 125.2(6) . . . . ?
C11B C7B C8B C9B 0.2(9) . . . . ?
Fe1B C7B C8B C9B 59.0(5) . . . . ?
C11B C7B C8B Fe1B -58.8(5) . . . . ?
C7B C8B C9B C10B 0.1(9) . . . . ?
Fe1B C8B C9B C10B 59.4(5) . . . . ?
C7B C8B C9B Fe1B -59.3(5) . . . . ?
C8B C9B C10B C11B -0.3(9) . . . . ?
Fe1B C9B C10B C11B 59.5(6) . . . . ?
C8B C9B C10B Fe1B -59.8(5) . . . . ?
C9B C10B C11B C7B 0.4(9) . . . . ?
Fe1B C10B C11B C7B 60.3(5) . . . . ?
C9B C10B C11B Fe1B -59.9(6) . . . . ?
C8B C7B C11B C10B -0.3(9) . . . . ?
Fe1B C7B C11B C10B -59.5(5) . . . . ?
C8B C7B C11B Fe1B 59.2(5) . . . . ?

_refine_diff_density_max         1.191
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.233

####################################################################### 
# 
# 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 1935977'
loop_
_audit_author_name
_audit_author_address
'Yury Torubaev'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences, Moscow
Russia
;
_audit_update_record             
;
2019-06-23 deposited with the CCDC.	2019-07-02 downloaded from the CCDC.
;
_audit_creation_date             2019-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        'dimethyl- ferrocenyl-telluronium iodide'
_chemical_formula_moiety         'C12 H15 Fe Te, I'
_chemical_formula_sum            'C12.02 H14.77 Fe I Te'
_chemical_formula_weight         469.65
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   31.555(4)
_cell_length_b                   9.3443(12)
_cell_length_c                   9.5274(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.159(4)
_cell_angle_gamma                90
_cell_volume                     2756.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4455
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.580
_cell_measurement_theta_min      2.276
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.378
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1127 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.6825.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1743
_exptl_crystal_recrystallization_method 'recrystallized from CH2Cl2 / hexane'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25348
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         2.277
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2601
_reflns_number_total             3648
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.00020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0110P)²+7.6290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0619
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C6(H6), C12(H12), C5(H5), C8(H8), C9(H9), C11(H11), C10(H10)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55520(2) 0.16246(3) 0.45275(3) 0.03130(11) Uani 1 1 d . . . . .
I1 I 0.44089(2) 0.22211(4) 0.43677(4) 0.04323(12) Uani 1 1 d . . . . .
Fe1 Fe 0.67039(3) 0.26171(8) 0.61787(8) 0.0405(2) Uani 1 1 d . . . . .
C3 C 0.62328(15) 0.1549(5) 0.4837(5) 0.0333(11) Uani 1 1 d . . . . .
C2 C 0.55218(19) 0.3879(5) 0.4276(6) 0.0508(15) Uani 1 1 d . . . . .
H2A H 0.573124 0.431945 0.501511 0.076 Uiso 1 1 calc GR . . . .
H2B H 0.523809 0.420866 0.434155 0.076 Uiso 1 1 calc GR . . . .
H2C H 0.558234 0.413050 0.335793 0.076 Uiso 1 1 calc GR . . . .
C7 C 0.64824(17) 0.2359(6) 0.4026(5) 0.0425(13) Uani 1 1 d . . . . .
H7 H 0.637749 0.306724 0.336442 0.051 Uiso 1 1 calc R . . . .
C1 C 0.55211(18) 0.1617(6) 0.6721(5) 0.0520(15) Uani 1 1 d . . . . .
H1A H 0.580289 0.142769 0.727855 0.078 Uiso 1 1 calc GR . . . .
H1B H 0.532402 0.088732 0.689920 0.078 Uiso 1 1 calc GR . . . .
H1C H 0.542229 0.253298 0.698201 0.078 Uiso 1 1 calc GR . . . .
C4 C 0.65155(19) 0.0566(6) 0.5696(6) 0.0503(15) Uani 1 1 d . . . . .
H4 H 0.643948 -0.010403 0.632538 0.060 Uiso 1 1 calc R . . . .
C6 C 0.69128(17) 0.1908(7) 0.4395(6) 0.0532(16) Uani 1 1 d . . . . .
H6 H 0.714399 0.227459 0.403361 0.064 Uiso 1 1 calc R . . . .
C12 C 0.6672(2) 0.4727(7) 0.6698(7) 0.0645(19) Uani 1 1 d . . . . .
H12 H 0.655390 0.545414 0.607835 0.077 Uiso 1 1 calc R . . . .
C5 C 0.69334(19) 0.0798(7) 0.5412(7) 0.0583(17) Uani 1 1 d . . . . .
H5 H 0.718144 0.030083 0.582722 0.070 Uiso 1 1 calc R . . . .
C8 C 0.6454(2) 0.3908(8) 0.7537(7) 0.067(2) Uani 1 1 d . . . . .
H8 H 0.616210 0.399329 0.756989 0.081 Uiso 1 1 calc R . . . .
C9 C 0.6737(3) 0.2944(8) 0.8321(7) 0.079(2) Uani 1 1 d . . . . .
H9 H 0.667319 0.227437 0.897065 0.094 Uiso 1 1 calc R . . . .
C11 C 0.7098(2) 0.4273(8) 0.6941(8) 0.070(2) Uani 1 1 d . . . . .
H11 H 0.731459 0.464129 0.651020 0.084 Uiso 1 1 calc R . . . .
C10 C 0.7144(3) 0.3171(9) 0.7943(8) 0.082(2) Uani 1 1 d . . . . .
H10 H 0.739774 0.267428 0.830049 0.098 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
Te1 C3 2.112(5) . ?
Te1 C2 2.121(5) . ?
Te1 C1 2.111(5) . ?
Fe1 C3 2.026(5) . ?
Fe1 C7 2.049(5) . ?
Fe1 C4 2.033(5) . ?
Fe1 C6 2.048(6) . ?
Fe1 C12 2.039(6) . ?
Fe1 C5 2.038(6) . ?
Fe1 C8 2.037(6) . ?
Fe1 C9 2.046(6) . ?
Fe1 C11 2.029(6) . ?
Fe1 C10 2.031(6) . ?
C3 C7 1.423(7) . ?
C3 C4 1.424(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C6 1.400(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.413(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.413(8) . ?
C12 H12 0.9300 . ?
C12 C8 1.383(9) . ?
C12 C11 1.383(9) . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.383(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.415(10) . ?
C11 H11 0.9300 . ?
C11 C10 1.393(9) . ?
C10 H10 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
C3 Te1 C2 94.1(2) . . ?
C3 Te1 C1 95.9(2) . . ?
C1 Te1 C2 96.0(2) . . ?
C3 Fe1 C7 40.88(19) . . ?
C3 Fe1 C4 41.1(2) . . ?
C3 Fe1 C6 68.4(2) . . ?
C3 Fe1 C12 124.4(2) . . ?
C3 Fe1 C5 68.3(2) . . ?
C3 Fe1 C8 111.4(2) . . ?
C3 Fe1 C9 126.4(3) . . ?
C3 Fe1 C11 157.7(3) . . ?
C3 Fe1 C10 161.7(3) . . ?
C4 Fe1 C7 68.5(2) . . ?
C4 Fe1 C6 68.5(2) . . ?
C4 Fe1 C12 160.1(3) . . ?
C4 Fe1 C5 40.6(2) . . ?
C4 Fe1 C8 124.7(3) . . ?
C4 Fe1 C9 108.8(3) . . ?
C6 Fe1 C7 40.0(2) . . ?
C12 Fe1 C7 109.5(3) . . ?
C12 Fe1 C6 123.6(3) . . ?
C12 Fe1 C9 67.0(3) . . ?
C5 Fe1 C7 67.6(2) . . ?
C5 Fe1 C6 40.5(2) . . ?
C5 Fe1 C12 158.6(3) . . ?
C5 Fe1 C9 121.9(3) . . ?
C8 Fe1 C7 127.4(3) . . ?
C8 Fe1 C6 161.0(3) . . ?
C8 Fe1 C12 39.7(2) . . ?
C8 Fe1 C5 158.5(3) . . ?
C8 Fe1 C9 39.6(3) . . ?
C9 Fe1 C7 163.3(3) . . ?
C9 Fe1 C6 155.9(3) . . ?
C11 Fe1 C7 121.0(3) . . ?
C11 Fe1 C4 158.8(3) . . ?
C11 Fe1 C6 105.7(3) . . ?
C11 Fe1 C12 39.8(3) . . ?
C11 Fe1 C5 122.0(3) . . ?
C11 Fe1 C8 66.8(3) . . ?
C11 Fe1 C9 67.6(3) . . ?
C11 Fe1 C10 40.1(3) . . ?
C10 Fe1 C7 154.8(3) . . ?
C10 Fe1 C4 123.4(3) . . ?
C10 Fe1 C6 119.4(3) . . ?
C10 Fe1 C12 67.1(3) . . ?
C10 Fe1 C5 106.0(3) . . ?
C10 Fe1 C8 67.1(3) . . ?
C10 Fe1 C9 40.6(3) . . ?
Fe1 C3 Te1 132.4(2) . . ?
C7 C3 Te1 124.1(4) . . ?
C7 C3 Fe1 70.4(3) . . ?
C7 C3 C4 107.7(5) . . ?
C4 C3 Te1 127.5(4) . . ?
C4 C3 Fe1 69.7(3) . . ?
Te1 C2 H2A 109.5 . . ?
Te1 C2 H2B 109.5 . . ?
Te1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Fe1 C7 H7 127.1 . . ?
C3 C7 Fe1 68.7(3) . . ?
C3 C7 H7 125.8 . . ?
C6 C7 Fe1 70.0(3) . . ?
C6 C7 C3 108.4(5) . . ?
C6 C7 H7 125.8 . . ?
Te1 C1 H1A 109.5 . . ?
Te1 C1 H1B 109.5 . . ?
Te1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Fe1 C4 H4 126.1 . . ?
C3 C4 Fe1 69.2(3) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 Fe1 69.9(3) . . ?
C5 C4 C3 107.2(5) . . ?
C5 C4 H4 126.4 . . ?
Fe1 C6 H6 126.1 . . ?
C7 C6 Fe1 70.0(3) . . ?
C7 C6 H6 126.1 . . ?
C7 C6 C5 107.8(5) . . ?
C5 C6 Fe1 69.4(3) . . ?
C5 C6 H6 126.1 . . ?
Fe1 C12 H12 125.8 . . ?
C8 C12 Fe1 70.1(4) . . ?
C8 C12 H12 126.0 . . ?
C11 C12 Fe1 69.7(4) . . ?
C11 C12 H12 126.0 . . ?
C11 C12 C8 108.1(7) . . ?
Fe1 C5 H5 126.3 . . ?
C4 C5 Fe1 69.5(3) . . ?
C4 C5 C6 108.9(5) . . ?
C4 C5 H5 125.6 . . ?
C6 C5 Fe1 70.2(3) . . ?
C6 C5 H5 125.6 . . ?
Fe1 C8 H8 125.4 . . ?
C12 C8 Fe1 70.2(4) . . ?
C12 C8 H8 125.4 . . ?
C9 C8 Fe1 70.5(4) . . ?
C9 C8 C12 109.2(7) . . ?
C9 C8 H8 125.4 . . ?
Fe1 C9 H9 126.0 . . ?
C8 C9 Fe1 69.9(4) . . ?
C8 C9 H9 126.6 . . ?
C8 C9 C10 106.9(7) . . ?
C10 C9 Fe1 69.1(4) . . ?
C10 C9 H9 126.6 . . ?
Fe1 C11 H11 125.2 . . ?
C12 C11 Fe1 70.5(4) . . ?
C12 C11 H11 125.9 . . ?
C12 C11 C10 108.2(7) . . ?
C10 C11 Fe1 70.0(4) . . ?
C10 C11 H11 125.9 . . ?
Fe1 C10 H10 125.3 . . ?
C9 C10 Fe1 70.3(4) . . ?
C9 C10 H10 126.2 . . ?
C11 C10 Fe1 69.9(4) . . ?
C11 C10 C9 107.7(7) . . ?
C11 C10 H10 126.2 . . ?

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 C3 C7 Fe1 128.5(3) . . . . ?
Te1 C3 C7 C6 -172.6(4) . . . . ?
Te1 C3 C4 Fe1 -128.5(4) . . . . ?
Te1 C3 C4 C5 171.7(4) . . . . ?
Fe1 C3 C7 C6 58.9(4) . . . . ?
Fe1 C3 C4 C5 -59.8(4) . . . . ?
Fe1 C7 C6 C5 59.3(4) . . . . ?
Fe1 C4 C5 C6 -59.3(4) . . . . ?
Fe1 C6 C5 C4 58.9(4) . . . . ?
Fe1 C12 C8 C9 60.0(5) . . . . ?
Fe1 C12 C11 C10 -60.1(5) . . . . ?
Fe1 C8 C9 C10 59.5(5) . . . . ?
Fe1 C9 C10 C11 60.1(5) . . . . ?
Fe1 C11 C10 C9 -60.4(5) . . . . ?
C3 C7 C6 Fe1 -58.1(4) . . . . ?
C3 C7 C6 C5 1.2(6) . . . . ?
C3 C4 C5 Fe1 59.4(4) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C7 C3 C4 Fe1 60.5(3) . . . . ?
C7 C3 C4 C5 0.7(6) . . . . ?
C7 C6 C5 Fe1 -59.7(4) . . . . ?
C7 C6 C5 C4 -0.8(7) . . . . ?
C4 C3 C7 Fe1 -60.0(3) . . . . ?
C4 C3 C7 C6 -1.1(6) . . . . ?
C12 C8 C9 Fe1 -59.8(4) . . . . ?
C12 C8 C9 C10 -0.3(7) . . . . ?
C12 C11 C10 Fe1 60.5(4) . . . . ?
C12 C11 C10 C9 0.1(8) . . . . ?
C8 C12 C11 Fe1 59.8(4) . . . . ?
C8 C12 C11 C10 -0.3(7) . . . . ?
C8 C9 C10 Fe1 -60.0(4) . . . . ?
C8 C9 C10 C11 0.2(8) . . . . ?
C11 C12 C8 Fe1 -59.6(4) . . . . ?
C11 C12 C8 C9 0.4(7) . . . . ?

_shelx_SHELXL_version_number     2017/1

_olex2_submission_special_instructions 'No special instructions were received'
