# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_l
_database_code_depnum_ccdc_archive 'CCDC 1823302'
_audit_update_record             
;
2018-02-11 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H24 Fe2 Te2'
_chemical_formula_weight         667.32

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/N

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

_cell_length_a                   5.9310(12)
_cell_length_b                   10.639(2)
_cell_length_c                   35.440(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.06(3)
_cell_angle_gamma                90.00
_cell_volume                     2230.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      10
_cell_measurement_theta_max      13

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    3.870
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.5116
_exptl_absorpt_correction_T_max  0.6983
_exptl_absorpt_process_details   '(North et al., 1968)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        1
_diffrn_reflns_number            4471
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         25.27
_reflns_number_total             4051
_reflns_number_gt                2529
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_cell_refinement       'CAD-4 Software '
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL '
_computing_molecular_graphics    'SHELXTL '
_computing_publication_material  'SHELXTL '

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0900P)²+18.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4051
_refine_ls_number_parameters     244
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_ref         0.1963
_refine_ls_wR_factor_gt          0.1706
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.3220(2) 0.93322(9) -0.09832(3) 0.0711(4) Uani 1 1 d . . .
Te2 Te 0.0722(2) 0.84457(8) 0.02769(3) 0.0660(4) Uani 1 1 d . . .
Fe1 Fe 0.3614(3) 0.82597(15) -0.19489(5) 0.0428(4) Uani 1 1 d . . .
Fe2 Fe 0.2152(3) 0.65854(14) 0.11203(5) 0.0395(4) Uani 1 1 d . . .
C1 C 0.431(3) 0.9903(15) -0.2211(5) 0.078(5) Uani 1 1 d D . .
H1A H 0.5620 1.0451 -0.2155 0.094 Uiso 1 1 calc R . .
C2 C 0.223(3) 1.0005(13) -0.2072(4) 0.077(5) Uani 1 1 d D . .
H2A H 0.1797 1.0627 -0.1886 0.093 Uiso 1 1 calc R . .
C3 C 0.088(2) 0.9060(17) -0.2223(5) 0.073(5) Uani 1 1 d D . .
H3A H -0.0681 0.8913 -0.2162 0.088 Uiso 1 1 calc R . .
C4 C 0.201(4) 0.8349(15) -0.2471(4) 0.085(6) Uani 1 1 d D . .
H4A H 0.1411 0.7646 -0.2627 0.103 Uiso 1 1 calc R . .
C5 C 0.414(4) 0.8897(18) -0.2475(4) 0.090(6) Uani 1 1 d D . .
H5A H 0.5352 0.8615 -0.2630 0.107 Uiso 1 1 calc R . .
C6 C 0.611(2) 0.7927(14) -0.1568(5) 0.075(5) Uani 1 1 d DU . .
H6A H 0.7428 0.8471 -0.1512 0.090 Uiso 1 1 calc R . .
C7 C 0.4036(19) 0.7993(12) -0.1392(3) 0.046(3) Uani 1 1 d DU . .
C8 C 0.272(3) 0.7050(12) -0.1547(4) 0.059(3) Uani 1 1 d DU . .
H8A H 0.1164 0.6879 -0.1486 0.071 Uiso 1 1 calc R . .
C9 C 0.391(3) 0.6378(11) -0.1824(5) 0.066(4) Uani 1 1 d DU . .
H9A H 0.3330 0.5675 -0.1981 0.079 Uiso 1 1 calc R . .
C10 C 0.599(3) 0.6931(14) -0.1828(4) 0.066(3) Uani 1 1 d DU . .
H10A H 0.7184 0.6687 -0.1992 0.079 Uiso 1 1 calc R . .
C11 C 0.446(3) 0.8271(15) -0.0481(4) 0.073(4) Uani 1 1 d U . .
H11A H 0.5938 0.7918 -0.0520 0.087 Uiso 1 1 calc R . .
H11B H 0.4619 0.8826 -0.0264 0.087 Uiso 1 1 calc R . .
C12 C 0.279(2) 0.7207(13) -0.0408(4) 0.062(3) Uani 1 1 d U . .
H12A H 0.2546 0.6716 -0.0638 0.075 Uiso 1 1 calc R . .
H12B H 0.3484 0.6658 -0.0215 0.075 Uiso 1 1 calc R . .
C13 C 0.057(2) 0.7593(14) -0.0289(4) 0.067(4) Uani 1 1 d U . .
H13A H -0.0411 0.6863 -0.0291 0.080 Uiso 1 1 calc R . .
H13B H -0.0095 0.8192 -0.0471 0.080 Uiso 1 1 calc R . .
C14 C 0.215(2) 0.6851(11) 0.0564(3) 0.047(3) Uani 1 1 d U . .
C15 C 0.075(2) 0.5749(12) 0.0650(4) 0.058(3) Uani 1 1 d U . .
H15A H -0.0843 0.5581 0.0576 0.069 Uiso 1 1 calc R . .
C16 C 0.241(2) 0.4947(13) 0.0842(4) 0.061(3) Uani 1 1 d U . .
H16A H 0.2066 0.4125 0.0949 0.073 Uiso 1 1 calc R . .
C17 C 0.448(2) 0.5491(13) 0.0880(4) 0.059(3) Uani 1 1 d U . .
H17A H 0.5824 0.5125 0.1014 0.071 Uiso 1 1 calc R . .
C18 C 0.438(2) 0.6688(13) 0.0699(4) 0.055(3) Uani 1 1 d U . .
H18A H 0.5619 0.7287 0.0682 0.066 Uiso 1 1 calc R . .
C19 C 0.072(3) 0.6329(16) 0.1610(5) 0.080(4) Uani 1 1 d U . .
H19A H -0.0015 0.5559 0.1690 0.095 Uiso 1 1 calc R . .
C20 C 0.298(3) 0.6635(15) 0.1681(4) 0.073(4) Uani 1 1 d U . .
H20A H 0.4139 0.6132 0.1821 0.088 Uiso 1 1 calc R . .
C21 C 0.322(2) 0.7798(15) 0.1536(4) 0.064(3) Uani 1 1 d U . .
H21A H 0.4650 0.8266 0.1544 0.076 Uiso 1 1 calc R . .
C22 C 0.119(3) 0.8215(14) 0.1358(4) 0.063(3) Uani 1 1 d U . .
H22A H 0.0994 0.9014 0.1222 0.075 Uiso 1 1 calc R . .
C23 C -0.040(2) 0.7398(16) 0.1389(4) 0.068(3) Uani 1 1 d U . .
H23A H -0.1991 0.7470 0.1298 0.081 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 C7 2.114(13) . ?
Te1 C11 2.191(16) . ?
Te2 C14 2.124(12) . ?
Te2 C13 2.197(15) . ?
Fe1 C6 1.965(15) . ?
Fe1 C7 1.991(11) . ?
Fe1 C3 2.018(13) . ?
Fe1 C8 2.019(11) . ?
Fe1 C10 2.021(14) . ?
Fe1 C4 2.022(14) . ?
Fe1 C5 2.029(15) . ?
Fe1 C1 2.036(14) . ?
Fe1 C9 2.055(12) . ?
Fe1 C2 2.064(14) . ?
Fe2 C14 1.990(12) . ?
Fe2 C19 2.002(16) . ?
Fe2 C20 2.012(15) . ?
Fe2 C16 2.014(13) . ?
Fe2 C15 2.017(14) . ?
Fe2 C21 2.027(13) . ?
Fe2 C22 2.027(14) . ?
Fe2 C17 2.036(13) . ?
Fe2 C23 2.036(14) . ?
Fe2 C18 2.064(12) . ?
C1 C2 1.37(2) . ?
C1 C5 1.42(2) . ?
C1 H1A 0.9800 . ?
C2 C3 1.37(2) . ?
C2 H2A 0.9800 . ?
C3 C4 1.37(2) . ?
C3 H3A 0.9800 . ?
C4 C5 1.39(3) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C10 1.40(2) . ?
C6 C7 1.422(18) . ?
C6 H6A 0.9800 . ?
C7 C8 1.361(18) . ?
C8 C9 1.44(2) . ?
C8 H8A 0.9800 . ?
C9 C10 1.37(2) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9800 . ?
C11 C12 1.54(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.466(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C18 1.384(18) . ?
C14 C15 1.479(18) . ?
C15 C16 1.438(19) . ?
C15 H15A 0.9800 . ?
C16 C17 1.352(19) . ?
C16 H16A 0.9800 . ?
C17 C18 1.426(19) . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9800 . ?
C19 C20 1.38(2) . ?
C19 C23 1.51(2) . ?
C19 H19A 0.9800 . ?
C20 C21 1.35(2) . ?
C20 H20A 0.9800 . ?
C21 C22 1.39(2) . ?
C21 H21A 0.9800 . ?
C22 C23 1.29(2) . ?
C22 H22A 0.9800 . ?
C23 H23A 0.9800 . ?

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
C7 Te1 C11 97.4(5) . . ?
C14 Te2 C13 95.6(5) . . ?
C6 Fe1 C7 42.1(6) . . ?
C6 Fe1 C3 161.4(7) . . ?
C7 Fe1 C3 125.3(6) . . ?
C6 Fe1 C8 67.8(6) . . ?
C7 Fe1 C8 39.7(5) . . ?
C3 Fe1 C8 111.6(6) . . ?
C6 Fe1 C10 41.2(6) . . ?
C7 Fe1 C10 69.8(6) . . ?
C3 Fe1 C10 157.1(8) . . ?
C8 Fe1 C10 67.6(6) . . ?
C6 Fe1 C4 156.9(8) . . ?
C7 Fe1 C4 158.7(8) . . ?
C3 Fe1 C4 39.6(7) . . ?
C8 Fe1 C4 123.1(7) . . ?
C10 Fe1 C4 120.1(7) . . ?
C6 Fe1 C5 122.2(8) . . ?
C7 Fe1 C5 160.3(8) . . ?
C3 Fe1 C5 65.6(7) . . ?
C8 Fe1 C5 158.0(7) . . ?
C10 Fe1 C5 106.1(7) . . ?
C4 Fe1 C5 40.2(7) . . ?
C6 Fe1 C1 107.5(6) . . ?
C7 Fe1 C1 124.0(6) . . ?
C3 Fe1 C1 66.4(6) . . ?
C8 Fe1 C1 160.4(7) . . ?
C10 Fe1 C1 122.4(7) . . ?
C4 Fe1 C1 68.8(7) . . ?
C5 Fe1 C1 40.9(7) . . ?
C6 Fe1 C9 68.2(6) . . ?
C7 Fe1 C9 69.2(6) . . ?
C3 Fe1 C9 124.6(7) . . ?
C8 Fe1 C9 41.3(6) . . ?
C10 Fe1 C9 39.3(6) . . ?
C4 Fe1 C9 105.7(6) . . ?
C5 Fe1 C9 120.5(7) . . ?
C1 Fe1 C9 156.6(7) . . ?
C6 Fe1 C2 125.2(7) . . ?
C7 Fe1 C2 111.0(6) . . ?
C3 Fe1 C2 39.2(7) . . ?
C8 Fe1 C2 127.1(6) . . ?
C10 Fe1 C2 159.2(7) . . ?
C4 Fe1 C2 67.1(6) . . ?
C5 Fe1 C2 65.8(7) . . ?
C1 Fe1 C2 38.9(6) . . ?
C9 Fe1 C2 161.5(7) . . ?
C14 Fe2 C19 154.9(6) . . ?
C14 Fe2 C20 163.1(6) . . ?
C19 Fe2 C20 40.3(6) . . ?
C14 Fe2 C16 68.5(5) . . ?
C19 Fe2 C16 111.0(6) . . ?
C20 Fe2 C16 118.9(6) . . ?
C14 Fe2 C15 43.3(5) . . ?
C19 Fe2 C15 118.8(6) . . ?
C20 Fe2 C15 152.2(6) . . ?
C16 Fe2 C15 41.8(5) . . ?
C14 Fe2 C21 127.4(6) . . ?
C19 Fe2 C21 65.6(6) . . ?
C20 Fe2 C21 39.1(6) . . ?
C16 Fe2 C21 151.2(6) . . ?
C15 Fe2 C21 166.4(6) . . ?
C14 Fe2 C22 108.0(5) . . ?
C19 Fe2 C22 66.9(7) . . ?
C20 Fe2 C22 67.9(6) . . ?
C16 Fe2 C22 167.8(6) . . ?
C15 Fe2 C22 127.5(6) . . ?
C21 Fe2 C22 40.2(6) . . ?
C14 Fe2 C17 67.7(5) . . ?
C19 Fe2 C17 128.6(7) . . ?
C20 Fe2 C17 107.6(6) . . ?
C16 Fe2 C17 39.0(5) . . ?
C15 Fe2 C17 69.7(6) . . ?
C21 Fe2 C17 118.7(6) . . ?
C22 Fe2 C17 151.9(6) . . ?
C14 Fe2 C23 117.0(6) . . ?
C19 Fe2 C23 43.8(7) . . ?
C20 Fe2 C23 70.3(6) . . ?
C16 Fe2 C23 133.0(6) . . ?
C15 Fe2 C23 107.4(6) . . ?
C21 Fe2 C23 66.1(6) . . ?
C22 Fe2 C23 37.0(6) . . ?
C17 Fe2 C23 170.2(6) . . ?
C14 Fe2 C18 39.9(5) . . ?
C19 Fe2 C18 164.9(7) . . ?
C20 Fe2 C18 126.1(6) . . ?
C16 Fe2 C18 67.4(6) . . ?
C15 Fe2 C18 70.8(6) . . ?
C21 Fe2 C18 108.0(6) . . ?
C22 Fe2 C18 118.0(6) . . ?
C17 Fe2 C18 40.7(5) . . ?
C23 Fe2 C18 148.2(6) . . ?
C2 C1 C5 106.0(17) . . ?
C2 C1 Fe1 71.7(8) . . ?
C5 C1 Fe1 69.3(9) . . ?
C2 C1 H1A 127.0 . . ?
C5 C1 H1A 127.0 . . ?
Fe1 C1 H1A 127.0 . . ?
C1 C2 C3 108.5(15) . . ?
C1 C2 Fe1 69.4(8) . . ?
C3 C2 Fe1 68.6(7) . . ?
C1 C2 H2A 125.7 . . ?
C3 C2 H2A 125.7 . . ?
Fe1 C2 H2A 125.7 . . ?
C4 C3 C2 111.0(15) . . ?
C4 C3 Fe1 70.4(8) . . ?
C2 C3 Fe1 72.2(8) . . ?
C4 C3 H3A 124.5 . . ?
C2 C3 H3A 124.5 . . ?
Fe1 C3 H3A 124.5 . . ?
C3 C4 C5 105.0(14) . . ?
C3 C4 Fe1 70.0(8) . . ?
C5 C4 Fe1 70.2(9) . . ?
C3 C4 H4A 127.4 . . ?
C5 C4 H4A 127.4 . . ?
Fe1 C4 H4A 127.4 . . ?
C4 C5 C1 109.3(16) . . ?
C4 C5 Fe1 69.6(9) . . ?
C1 C5 Fe1 69.8(8) . . ?
C4 C5 H5A 125.3 . . ?
C1 C5 H5A 125.3 . . ?
Fe1 C5 H5A 125.3 . . ?
C10 C6 C7 108.6(13) . . ?
C10 C6 Fe1 71.5(9) . . ?
C7 C6 Fe1 69.9(7) . . ?
C10 C6 H6A 125.7 . . ?
C7 C6 H6A 125.7 . . ?
Fe1 C6 H6A 125.7 . . ?
C8 C7 C6 106.1(13) . . ?
C8 C7 Fe1 71.3(7) . . ?
C6 C7 Fe1 68.0(8) . . ?
C8 C7 Te1 128.3(10) . . ?
C6 C7 Te1 125.6(10) . . ?
Fe1 C7 Te1 124.4(6) . . ?
C7 C8 C9 110.3(12) . . ?
C7 C8 Fe1 69.1(6) . . ?
C9 C8 Fe1 70.7(7) . . ?
C7 C8 H8A 124.8 . . ?
C9 C8 H8A 124.8 . . ?
Fe1 C8 H8A 124.8 . . ?
C10 C9 C8 106.3(13) . . ?
C10 C9 Fe1 69.0(8) . . ?
C8 C9 Fe1 68.0(6) . . ?
C10 C9 H9A 126.9 . . ?
C8 C9 H9A 126.9 . . ?
Fe1 C9 H9A 126.9 . . ?
C9 C10 C6 108.7(13) . . ?
C9 C10 Fe1 71.7(8) . . ?
C6 C10 Fe1 67.3(8) . . ?
C9 C10 H10A 125.6 . . ?
C6 C10 H10A 125.6 . . ?
Fe1 C10 H10A 125.6 . . ?
C12 C11 Te1 109.3(10) . . ?
C12 C11 H11A 109.8 . . ?
Te1 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
Te1 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C13 C12 C11 116.4(12) . . ?
C13 C12 H12A 108.2 . . ?
C11 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C11 C12 H12B 108.2 . . ?
H12A C12 H12B 107.3 . . ?
C12 C13 Te2 113.5(11) . . ?
C12 C13 H13A 108.9 . . ?
Te2 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
Te2 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C18 C14 C15 111.4(11) . . ?
C18 C14 Fe2 73.0(8) . . ?
C15 C14 Fe2 69.3(7) . . ?
C18 C14 Te2 127.1(10) . . ?
C15 C14 Te2 121.5(9) . . ?
Fe2 C14 Te2 124.1(6) . . ?
C16 C15 C14 101.1(12) . . ?
C16 C15 Fe2 69.0(8) . . ?
C14 C15 Fe2 67.4(7) . . ?
C16 C15 H15A 129.3 . . ?
C14 C15 H15A 129.3 . . ?
Fe2 C15 H15A 129.3 . . ?
C17 C16 C15 112.2(13) . . ?
C17 C16 Fe2 71.4(8) . . ?
C15 C16 Fe2 69.2(8) . . ?
C17 C16 H16A 123.8 . . ?
C15 C16 H16A 123.8 . . ?
Fe2 C16 H16A 123.8 . . ?
C16 C17 C18 109.2(13) . . ?
C16 C17 Fe2 69.6(8) . . ?
C18 C17 Fe2 70.7(7) . . ?
C16 C17 H17A 125.4 . . ?
C18 C17 H17A 125.4 . . ?
Fe2 C17 H17A 125.4 . . ?
C14 C18 C17 106.0(12) . . ?
C14 C18 Fe2 67.2(7) . . ?
C17 C18 Fe2 68.6(7) . . ?
C14 C18 H18A 127.0 . . ?
C17 C18 H18A 127.0 . . ?
Fe2 C18 H18A 127.0 . . ?
C20 C19 C23 107.6(14) . . ?
C20 C19 Fe2 70.3(10) . . ?
C23 C19 Fe2 69.3(9) . . ?
C20 C19 H19A 126.2 . . ?
C23 C19 H19A 126.2 . . ?
Fe2 C19 H19A 126.2 . . ?
C21 C20 C19 106.0(15) . . ?
C21 C20 Fe2 71.0(9) . . ?
C19 C20 Fe2 69.5(9) . . ?
C21 C20 H20A 126.9 . . ?
C19 C20 H20A 126.9 . . ?
Fe2 C20 H20A 126.9 . . ?
C20 C21 C22 110.4(14) . . ?
C20 C21 Fe2 69.9(8) . . ?
C22 C21 Fe2 69.9(8) . . ?
C20 C21 H21A 124.8 . . ?
C22 C21 H21A 124.8 . . ?
Fe2 C21 H21A 124.8 . . ?
C23 C22 C21 111.1(15) . . ?
C23 C22 Fe2 71.9(9) . . ?
C21 C22 Fe2 69.9(8) . . ?
C23 C22 H22A 124.4 . . ?
C21 C22 H22A 124.4 . . ?
Fe2 C22 H22A 124.4 . . ?
C22 C23 C19 104.8(13) . . ?
C22 C23 Fe2 71.1(9) . . ?
C19 C23 Fe2 66.9(8) . . ?
C22 C23 H23A 127.6 . . ?
C19 C23 H23A 127.6 . . ?
Fe2 C23 H23A 127.6 . . ?

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
C6 Fe1 C1 C2 -124.9(11) . . . . ?
C7 Fe1 C1 C2 -81.4(11) . . . . ?
C3 Fe1 C1 C2 36.4(10) . . . . ?
C8 Fe1 C1 C2 -52(2) . . . . ?
C10 Fe1 C1 C2 -167.6(10) . . . . ?
C4 Fe1 C1 C2 79.3(12) . . . . ?
C5 Fe1 C1 C2 115.8(15) . . . . ?
C9 Fe1 C1 C2 159.8(15) . . . . ?
C6 Fe1 C1 C5 119.3(12) . . . . ?
C7 Fe1 C1 C5 162.8(11) . . . . ?
C3 Fe1 C1 C5 -79.4(12) . . . . ?
C8 Fe1 C1 C5 -167.7(18) . . . . ?
C10 Fe1 C1 C5 76.6(13) . . . . ?
C4 Fe1 C1 C5 -36.5(11) . . . . ?
C9 Fe1 C1 C5 44(2) . . . . ?
C2 Fe1 C1 C5 -115.8(15) . . . . ?
C5 C1 C2 C3 3.7(13) . . . . ?
Fe1 C1 C2 C3 -57.5(8) . . . . ?
C5 C1 C2 Fe1 61.2(9) . . . . ?
C6 Fe1 C2 C1 73.2(12) . . . . ?
C7 Fe1 C2 C1 118.7(10) . . . . ?
C3 Fe1 C2 C1 -120.7(14) . . . . ?
C8 Fe1 C2 C1 160.6(10) . . . . ?
C10 Fe1 C2 C1 31(2) . . . . ?
C4 Fe1 C2 C1 -84.3(12) . . . . ?
C5 Fe1 C2 C1 -40.2(11) . . . . ?
C9 Fe1 C2 C1 -154.4(18) . . . . ?
C6 Fe1 C2 C3 -166.1(10) . . . . ?
C7 Fe1 C2 C3 -120.6(9) . . . . ?
C8 Fe1 C2 C3 -78.7(11) . . . . ?
C10 Fe1 C2 C3 151.3(17) . . . . ?
C4 Fe1 C2 C3 36.4(10) . . . . ?
C5 Fe1 C2 C3 80.5(11) . . . . ?
C1 Fe1 C2 C3 120.7(14) . . . . ?
C9 Fe1 C2 C3 -34(2) . . . . ?
C1 C2 C3 C4 -1.9(14) . . . . ?
Fe1 C2 C3 C4 -59.9(9) . . . . ?
C1 C2 C3 Fe1 58.1(9) . . . . ?
C6 Fe1 C3 C4 159.1(19) . . . . ?
C7 Fe1 C3 C4 -159.1(10) . . . . ?
C8 Fe1 C3 C4 -116.3(11) . . . . ?
C10 Fe1 C3 C4 -33(2) . . . . ?
C5 Fe1 C3 C4 39.9(10) . . . . ?
C1 Fe1 C3 C4 84.9(12) . . . . ?
C9 Fe1 C3 C4 -71.4(12) . . . . ?
C2 Fe1 C3 C4 120.9(14) . . . . ?
C6 Fe1 C3 C2 38(2) . . . . ?
C7 Fe1 C3 C2 80.0(10) . . . . ?
C8 Fe1 C3 C2 122.7(9) . . . . ?
C10 Fe1 C3 C2 -154.0(15) . . . . ?
C4 Fe1 C3 C2 -120.9(14) . . . . ?
C5 Fe1 C3 C2 -81.0(10) . . . . ?
C1 Fe1 C3 C2 -36.1(9) . . . . ?
C9 Fe1 C3 C2 167.6(9) . . . . ?
C2 C3 C4 C5 -0.8(16) . . . . ?
Fe1 C3 C4 C5 -61.8(10) . . . . ?
C2 C3 C4 Fe1 61.0(9) . . . . ?
C6 Fe1 C4 C3 -163.2(14) . . . . ?
C7 Fe1 C4 C3 53(2) . . . . ?
C8 Fe1 C4 C3 84.3(11) . . . . ?
C10 Fe1 C4 C3 165.8(10) . . . . ?
C5 Fe1 C4 C3 -115.1(14) . . . . ?
C1 Fe1 C4 C3 -78.1(11) . . . . ?
C9 Fe1 C4 C3 125.9(10) . . . . ?
C2 Fe1 C4 C3 -36.1(9) . . . . ?
C6 Fe1 C4 C5 -48(2) . . . . ?
C7 Fe1 C4 C5 168.3(15) . . . . ?
C3 Fe1 C4 C5 115.1(14) . . . . ?
C8 Fe1 C4 C5 -160.5(10) . . . . ?
C10 Fe1 C4 C5 -79.0(12) . . . . ?
C1 Fe1 C4 C5 37.0(10) . . . . ?
C9 Fe1 C4 C5 -119.0(11) . . . . ?
C2 Fe1 C4 C5 79.1(11) . . . . ?
C3 C4 C5 C1 3.1(17) . . . . ?
Fe1 C4 C5 C1 -58.7(11) . . . . ?
C3 C4 C5 Fe1 61.7(10) . . . . ?
C2 C1 C5 C4 -4.2(16) . . . . ?
Fe1 C1 C5 C4 58.5(11) . . . . ?
C2 C1 C5 Fe1 -62.8(9) . . . . ?
C6 Fe1 C5 C4 159.8(10) . . . . ?
C7 Fe1 C5 C4 -167.4(16) . . . . ?
C3 Fe1 C5 C4 -39.3(10) . . . . ?
C8 Fe1 C5 C4 48(2) . . . . ?
C10 Fe1 C5 C4 117.9(11) . . . . ?
C1 Fe1 C5 C4 -120.9(15) . . . . ?
C9 Fe1 C5 C4 77.8(12) . . . . ?
C2 Fe1 C5 C4 -82.5(11) . . . . ?
C6 Fe1 C5 C1 -79.3(12) . . . . ?
C7 Fe1 C5 C1 -47(2) . . . . ?
C3 Fe1 C5 C1 81.5(12) . . . . ?
C8 Fe1 C5 C1 169.0(16) . . . . ?
C10 Fe1 C5 C1 -121.2(11) . . . . ?
C4 Fe1 C5 C1 120.9(15) . . . . ?
C9 Fe1 C5 C1 -161.3(10) . . . . ?
C2 Fe1 C5 C1 38.3(10) . . . . ?
C7 Fe1 C6 C10 118.7(12) . . . . ?
C3 Fe1 C6 C10 172.9(17) . . . . ?
C8 Fe1 C6 C10 80.8(10) . . . . ?
C4 Fe1 C6 C10 -43(2) . . . . ?
C5 Fe1 C6 C10 -77.1(11) . . . . ?
C1 Fe1 C6 C10 -119.5(10) . . . . ?
C9 Fe1 C6 C10 36.1(9) . . . . ?
C2 Fe1 C6 C10 -158.6(9) . . . . ?
C3 Fe1 C6 C7 54(2) . . . . ?
C8 Fe1 C6 C7 -37.9(8) . . . . ?
C10 Fe1 C6 C7 -118.7(12) . . . . ?
C4 Fe1 C6 C7 -161.2(15) . . . . ?
C5 Fe1 C6 C7 164.2(9) . . . . ?
C1 Fe1 C6 C7 121.8(9) . . . . ?
C9 Fe1 C6 C7 -82.7(9) . . . . ?
C2 Fe1 C6 C7 82.7(10) . . . . ?
C10 C6 C7 C8 0.2(13) . . . . ?
Fe1 C6 C7 C8 61.5(7) . . . . ?
C10 C6 C7 Fe1 -61.3(10) . . . . ?
C10 C6 C7 Te1 -178.7(9) . . . . ?
Fe1 C6 C7 Te1 -117.4(8) . . . . ?
C6 Fe1 C7 C8 -116.9(12) . . . . ?
C3 Fe1 C7 C8 81.5(11) . . . . ?
C10 Fe1 C7 C8 -78.9(9) . . . . ?
C4 Fe1 C7 C8 43(2) . . . . ?
C5 Fe1 C7 C8 -160.1(18) . . . . ?
C1 Fe1 C7 C8 165.0(10) . . . . ?
C9 Fe1 C7 C8 -36.9(9) . . . . ?
C2 Fe1 C7 C8 123.3(10) . . . . ?
C3 Fe1 C7 C6 -161.6(9) . . . . ?
C8 Fe1 C7 C6 116.9(12) . . . . ?
C10 Fe1 C7 C6 38.0(8) . . . . ?
C4 Fe1 C7 C6 159.7(16) . . . . ?
C5 Fe1 C7 C6 -43(2) . . . . ?
C1 Fe1 C7 C6 -78.1(10) . . . . ?
C9 Fe1 C7 C6 80.1(9) . . . . ?
C2 Fe1 C7 C6 -119.8(9) . . . . ?
C6 Fe1 C7 Te1 118.9(11) . . . . ?
C3 Fe1 C7 Te1 -42.7(10) . . . . ?
C8 Fe1 C7 Te1 -124.2(11) . . . . ?
C10 Fe1 C7 Te1 156.9(9) . . . . ?
C4 Fe1 C7 Te1 -81.4(18) . . . . ?
C5 Fe1 C7 Te1 76(2) . . . . ?
C1 Fe1 C7 Te1 40.8(10) . . . . ?
C9 Fe1 C7 Te1 -161.0(9) . . . . ?
C2 Fe1 C7 Te1 -0.9(9) . . . . ?
C11 Te1 C7 C8 91.2(11) . . . . ?
C11 Te1 C7 C6 -90.2(11) . . . . ?
C11 Te1 C7 Fe1 -176.2(7) . . . . ?
C6 C7 C8 C9 -0.6(12) . . . . ?
Fe1 C7 C8 C9 58.7(8) . . . . ?
Te1 C7 C8 C9 178.2(9) . . . . ?
C6 C7 C8 Fe1 -59.4(8) . . . . ?
Te1 C7 C8 Fe1 119.5(9) . . . . ?
C6 Fe1 C8 C7 40.2(8) . . . . ?
C3 Fe1 C8 C7 -119.8(10) . . . . ?
C10 Fe1 C8 C7 84.9(9) . . . . ?
C4 Fe1 C8 C7 -162.8(9) . . . . ?
C5 Fe1 C8 C7 162.1(18) . . . . ?
C1 Fe1 C8 C7 -40(2) . . . . ?
C9 Fe1 C8 C7 121.9(12) . . . . ?
C2 Fe1 C8 C7 -78.0(11) . . . . ?
C6 Fe1 C8 C9 -81.6(9) . . . . ?
C7 Fe1 C8 C9 -121.9(12) . . . . ?
C3 Fe1 C8 C9 118.3(10) . . . . ?
C10 Fe1 C8 C9 -37.0(9) . . . . ?
C4 Fe1 C8 C9 75.3(11) . . . . ?
C5 Fe1 C8 C9 40(2) . . . . ?
C1 Fe1 C8 C9 -161.6(18) . . . . ?
C2 Fe1 C8 C9 160.1(9) . . . . ?
C7 C8 C9 C10 0.9(15) . . . . ?
Fe1 C8 C9 C10 58.6(10) . . . . ?
C7 C8 C9 Fe1 -57.8(8) . . . . ?
C6 Fe1 C9 C10 -37.8(9) . . . . ?
C7 Fe1 C9 C10 -83.1(10) . . . . ?
C3 Fe1 C9 C10 157.6(10) . . . . ?
C8 Fe1 C9 C10 -118.6(13) . . . . ?
C4 Fe1 C9 C10 118.7(11) . . . . ?
C5 Fe1 C9 C10 77.7(12) . . . . ?
C1 Fe1 C9 C10 46(2) . . . . ?
C2 Fe1 C9 C10 -177.2(17) . . . . ?
C6 Fe1 C9 C8 80.8(9) . . . . ?
C7 Fe1 C9 C8 35.5(8) . . . . ?
C3 Fe1 C9 C8 -83.8(11) . . . . ?
C10 Fe1 C9 C8 118.6(13) . . . . ?
C4 Fe1 C9 C8 -122.7(11) . . . . ?
C5 Fe1 C9 C8 -163.7(10) . . . . ?
C1 Fe1 C9 C8 164.5(15) . . . . ?
C2 Fe1 C9 C8 -59(2) . . . . ?
C8 C9 C10 C6 -0.8(16) . . . . ?
Fe1 C9 C10 C6 57.2(10) . . . . ?
C8 C9 C10 Fe1 -58.0(9) . . . . ?
C7 C6 C10 C9 0.4(16) . . . . ?
Fe1 C6 C10 C9 -59.9(10) . . . . ?
C7 C6 C10 Fe1 60.3(8) . . . . ?
C6 Fe1 C10 C9 120.3(13) . . . . ?
C7 Fe1 C10 C9 81.5(10) . . . . ?
C3 Fe1 C10 C9 -53.9(19) . . . . ?
C8 Fe1 C10 C9 38.8(9) . . . . ?
C4 Fe1 C10 C9 -77.5(12) . . . . ?
C5 Fe1 C10 C9 -118.8(11) . . . . ?
C1 Fe1 C10 C9 -160.3(10) . . . . ?
C2 Fe1 C10 C9 177.5(15) . . . . ?
C7 Fe1 C10 C6 -38.8(9) . . . . ?
C3 Fe1 C10 C6 -174.2(14) . . . . ?
C8 Fe1 C10 C6 -81.5(9) . . . . ?
C4 Fe1 C10 C6 162.2(10) . . . . ?
C5 Fe1 C10 C6 120.9(11) . . . . ?
C1 Fe1 C10 C6 79.4(11) . . . . ?
C9 Fe1 C10 C6 -120.3(13) . . . . ?
C2 Fe1 C10 C6 57(2) . . . . ?
C7 Te1 C11 C12 -75.1(10) . . . . ?
Te1 C11 C12 C13 -68.2(15) . . . . ?
C11 C12 C13 Te2 -67.6(15) . . . . ?
C14 Te2 C13 C12 -59.8(11) . . . . ?
C19 Fe2 C14 C18 -173.9(14) . . . . ?
C20 Fe2 C14 C18 39(2) . . . . ?
C16 Fe2 C14 C18 -80.2(9) . . . . ?
C15 Fe2 C14 C18 -121.6(11) . . . . ?
C21 Fe2 C14 C18 72.0(10) . . . . ?
C22 Fe2 C14 C18 112.3(9) . . . . ?
C17 Fe2 C14 C18 -38.0(8) . . . . ?
C23 Fe2 C14 C18 151.4(8) . . . . ?
C19 Fe2 C14 C15 -52.3(17) . . . . ?
C20 Fe2 C14 C15 160.8(18) . . . . ?
C16 Fe2 C14 C15 41.4(8) . . . . ?
C21 Fe2 C14 C15 -166.5(8) . . . . ?
C22 Fe2 C14 C15 -126.1(8) . . . . ?
C17 Fe2 C14 C15 83.6(8) . . . . ?
C23 Fe2 C14 C15 -87.0(9) . . . . ?
C18 Fe2 C14 C15 121.6(11) . . . . ?
C19 Fe2 C14 Te2 62.4(17) . . . . ?
C20 Fe2 C14 Te2 -85(2) . . . . ?
C16 Fe2 C14 Te2 156.1(9) . . . . ?
C15 Fe2 C14 Te2 114.7(10) . . . . ?
C21 Fe2 C14 Te2 -51.8(10) . . . . ?
C22 Fe2 C14 Te2 -11.4(9) . . . . ?
C17 Fe2 C14 Te2 -161.7(9) . . . . ?
C23 Fe2 C14 Te2 27.7(10) . . . . ?
C18 Fe2 C14 Te2 -123.7(11) . . . . ?
C13 Te2 C14 C18 103.1(11) . . . . ?
C13 Te2 C14 C15 -77.8(10) . . . . ?
C13 Te2 C14 Fe2 -162.9(7) . . . . ?
C18 C14 C15 C16 -0.5(14) . . . . ?
Fe2 C14 C15 C16 -61.5(8) . . . . ?
Te2 C14 C15 C16 -179.6(8) . . . . ?
C18 C14 C15 Fe2 61.0(9) . . . . ?
Te2 C14 C15 Fe2 -118.2(8) . . . . ?
C14 Fe2 C15 C16 112.6(11) . . . . ?
C19 Fe2 C15 C16 -89.9(10) . . . . ?
C20 Fe2 C15 C16 -55.5(16) . . . . ?
C21 Fe2 C15 C16 165(2) . . . . ?
C22 Fe2 C15 C16 -171.7(8) . . . . ?
C17 Fe2 C15 C16 33.9(8) . . . . ?
C23 Fe2 C15 C16 -136.2(9) . . . . ?
C18 Fe2 C15 C16 77.3(9) . . . . ?
C19 Fe2 C15 C14 157.5(8) . . . . ?
C20 Fe2 C15 C14 -168.1(12) . . . . ?
C16 Fe2 C15 C14 -112.6(11) . . . . ?
C21 Fe2 C15 C14 52(3) . . . . ?
C22 Fe2 C15 C14 75.7(9) . . . . ?
C17 Fe2 C15 C14 -78.7(8) . . . . ?
C23 Fe2 C15 C14 111.2(8) . . . . ?
C18 Fe2 C15 C14 -35.3(7) . . . . ?
C14 C15 C16 C17 1.9(15) . . . . ?
Fe2 C15 C16 C17 -58.4(10) . . . . ?
C14 C15 C16 Fe2 60.3(8) . . . . ?
C14 Fe2 C16 C17 80.8(9) . . . . ?
C19 Fe2 C16 C17 -126.1(10) . . . . ?
C20 Fe2 C16 C17 -82.3(10) . . . . ?
C15 Fe2 C16 C17 123.7(13) . . . . ?
C21 Fe2 C16 C17 -48.8(16) . . . . ?
C22 Fe2 C16 C17 156(3) . . . . ?
C23 Fe2 C16 C17 -171.7(9) . . . . ?
C18 Fe2 C16 C17 37.7(9) . . . . ?
C14 Fe2 C16 C15 -42.9(8) . . . . ?
C19 Fe2 C16 C15 110.2(9) . . . . ?
C20 Fe2 C16 C15 154.0(9) . . . . ?
C21 Fe2 C16 C15 -172.5(11) . . . . ?
C22 Fe2 C16 C15 33(3) . . . . ?
C17 Fe2 C16 C15 -123.7(13) . . . . ?
C23 Fe2 C16 C15 64.6(11) . . . . ?
C18 Fe2 C16 C15 -86.0(9) . . . . ?
C15 C16 C17 C18 -2.7(16) . . . . ?
Fe2 C16 C17 C18 -59.9(9) . . . . ?
C15 C16 C17 Fe2 57.1(10) . . . . ?
C14 Fe2 C17 C16 -82.9(9) . . . . ?
C19 Fe2 C17 C16 75.0(11) . . . . ?
C20 Fe2 C17 C16 114.5(10) . . . . ?
C15 Fe2 C17 C16 -36.2(9) . . . . ?
C21 Fe2 C17 C16 155.5(9) . . . . ?
C22 Fe2 C17 C16 -169.6(12) . . . . ?
C23 Fe2 C17 C16 38(4) . . . . ?
C18 Fe2 C17 C16 -120.1(13) . . . . ?
C14 Fe2 C17 C18 37.2(8) . . . . ?
C19 Fe2 C17 C18 -165.0(9) . . . . ?
C20 Fe2 C17 C18 -125.4(9) . . . . ?
C16 Fe2 C17 C18 120.1(13) . . . . ?
C15 Fe2 C17 C18 83.8(9) . . . . ?
C21 Fe2 C17 C18 -84.4(10) . . . . ?
C22 Fe2 C17 C18 -49.5(15) . . . . ?
C23 Fe2 C17 C18 158(3) . . . . ?
C15 C14 C18 C17 -1.1(14) . . . . ?
Fe2 C14 C18 C17 57.8(8) . . . . ?
Te2 C14 C18 C17 178.1(8) . . . . ?
C15 C14 C18 Fe2 -58.9(9) . . . . ?
Te2 C14 C18 Fe2 120.3(9) . . . . ?
C16 C17 C18 C14 2.3(15) . . . . ?
Fe2 C17 C18 C14 -56.9(8) . . . . ?
C16 C17 C18 Fe2 59.2(10) . . . . ?
C19 Fe2 C18 C14 170(2) . . . . ?
C20 Fe2 C18 C14 -166.8(8) . . . . ?
C16 Fe2 C18 C14 83.0(9) . . . . ?
C15 Fe2 C18 C14 38.2(8) . . . . ?
C21 Fe2 C18 C14 -127.4(8) . . . . ?
C22 Fe2 C18 C14 -84.9(9) . . . . ?
C17 Fe2 C18 C14 119.1(12) . . . . ?
C23 Fe2 C18 C14 -54.0(14) . . . . ?
C14 Fe2 C18 C17 -119.1(12) . . . . ?
C19 Fe2 C18 C17 51(3) . . . . ?
C20 Fe2 C18 C17 74.1(10) . . . . ?
C16 Fe2 C18 C17 -36.1(8) . . . . ?
C15 Fe2 C18 C17 -80.9(9) . . . . ?
C21 Fe2 C18 C17 113.5(9) . . . . ?
C22 Fe2 C18 C17 156.0(8) . . . . ?
C23 Fe2 C18 C17 -173.1(10) . . . . ?
C14 Fe2 C19 C20 -165.8(12) . . . . ?
C16 Fe2 C19 C20 110.4(10) . . . . ?
C15 Fe2 C19 C20 156.0(9) . . . . ?
C21 Fe2 C19 C20 -38.4(9) . . . . ?
C22 Fe2 C19 C20 -82.6(10) . . . . ?
C17 Fe2 C19 C20 69.8(12) . . . . ?
C23 Fe2 C19 C20 -118.6(13) . . . . ?
C18 Fe2 C19 C20 29(3) . . . . ?
C14 Fe2 C19 C23 -47.2(18) . . . . ?
C20 Fe2 C19 C23 118.6(13) . . . . ?
C16 Fe2 C19 C23 -131.0(9) . . . . ?
C15 Fe2 C19 C23 -85.4(10) . . . . ?
C21 Fe2 C19 C23 80.2(9) . . . . ?
C22 Fe2 C19 C23 36.0(8) . . . . ?
C17 Fe2 C19 C23 -171.6(8) . . . . ?
C18 Fe2 C19 C23 148(2) . . . . ?
C23 C19 C20 C21 2.5(17) . . . . ?
Fe2 C19 C20 C21 62.0(11) . . . . ?
C23 C19 C20 Fe2 -59.5(10) . . . . ?
C14 Fe2 C20 C21 43(2) . . . . ?
C19 Fe2 C20 C21 -116.1(14) . . . . ?
C16 Fe2 C20 C21 155.0(9) . . . . ?
C15 Fe2 C20 C21 -166.1(12) . . . . ?
C22 Fe2 C20 C21 -36.2(9) . . . . ?
C17 Fe2 C20 C21 114.2(10) . . . . ?
C23 Fe2 C20 C21 -75.9(10) . . . . ?
C18 Fe2 C20 C21 73.0(11) . . . . ?
C14 Fe2 C20 C19 159.1(18) . . . . ?
C16 Fe2 C20 C19 -88.8(11) . . . . ?
C15 Fe2 C20 C19 -49.9(17) . . . . ?
C21 Fe2 C20 C19 116.1(14) . . . . ?
C22 Fe2 C20 C19 79.9(10) . . . . ?
C17 Fe2 C20 C19 -129.7(10) . . . . ?
C23 Fe2 C20 C19 40.2(10) . . . . ?
C18 Fe2 C20 C19 -170.8(9) . . . . ?
C19 C20 C21 C22 -2.8(18) . . . . ?
Fe2 C20 C21 C22 58.2(10) . . . . ?
C19 C20 C21 Fe2 -61.0(11) . . . . ?
C14 Fe2 C21 C20 -165.5(9) . . . . ?
C19 Fe2 C21 C20 39.6(10) . . . . ?
C16 Fe2 C21 C20 -50.0(17) . . . . ?
C15 Fe2 C21 C20 152(2) . . . . ?
C22 Fe2 C21 C20 122.0(14) . . . . ?
C17 Fe2 C21 C20 -82.7(11) . . . . ?
C23 Fe2 C21 C20 87.8(11) . . . . ?
C18 Fe2 C21 C20 -125.7(10) . . . . ?
C14 Fe2 C21 C22 72.5(11) . . . . ?
C19 Fe2 C21 C22 -82.4(10) . . . . ?
C20 Fe2 C21 C22 -122.0(14) . . . . ?
C16 Fe2 C21 C22 -172.0(11) . . . . ?
C15 Fe2 C21 C22 30(3) . . . . ?
C17 Fe2 C21 C22 155.3(9) . . . . ?
C23 Fe2 C21 C22 -34.2(9) . . . . ?
C18 Fe2 C21 C22 112.3(9) . . . . ?
C20 C21 C22 C23 2.1(18) . . . . ?
Fe2 C21 C22 C23 60.2(11) . . . . ?
C20 C21 C22 Fe2 -58.2(11) . . . . ?
C14 Fe2 C22 C23 111.2(10) . . . . ?
C19 Fe2 C22 C23 -42.5(10) . . . . ?
C20 Fe2 C22 C23 -86.3(11) . . . . ?
C16 Fe2 C22 C23 40(3) . . . . ?
C15 Fe2 C22 C23 66.9(11) . . . . ?
C21 Fe2 C22 C23 -121.6(14) . . . . ?
C17 Fe2 C22 C23 -172.4(11) . . . . ?
C18 Fe2 C22 C23 153.4(9) . . . . ?
C14 Fe2 C22 C21 -127.2(9) . . . . ?
C19 Fe2 C22 C21 79.0(10) . . . . ?
C20 Fe2 C22 C21 35.3(9) . . . . ?
C16 Fe2 C22 C21 161(3) . . . . ?
C15 Fe2 C22 C21 -171.6(9) . . . . ?
C17 Fe2 C22 C21 -50.9(16) . . . . ?
C23 Fe2 C22 C21 121.6(14) . . . . ?
C18 Fe2 C22 C21 -85.1(10) . . . . ?
C21 C22 C23 C19 -0.4(16) . . . . ?
Fe2 C22 C23 C19 58.7(10) . . . . ?
C21 C22 C23 Fe2 -59.0(10) . . . . ?
C20 C19 C23 C22 -1.4(17) . . . . ?
Fe2 C19 C23 C22 -61.5(10) . . . . ?
C20 C19 C23 Fe2 60.1(11) . . . . ?
C14 Fe2 C23 C22 -84.3(10) . . . . ?
C19 Fe2 C23 C22 116.1(13) . . . . ?
C20 Fe2 C23 C22 79.1(10) . . . . ?
C16 Fe2 C23 C22 -169.3(9) . . . . ?
C15 Fe2 C23 C22 -130.2(9) . . . . ?
C21 Fe2 C23 C22 37.0(10) . . . . ?
C17 Fe2 C23 C22 159(3) . . . . ?
C18 Fe2 C23 C22 -48.7(15) . . . . ?
C14 Fe2 C23 C19 159.6(9) . . . . ?
C20 Fe2 C23 C19 -37.0(9) . . . . ?
C16 Fe2 C23 C19 74.6(11) . . . . ?
C15 Fe2 C23 C19 113.7(9) . . . . ?
C21 Fe2 C23 C19 -79.1(10) . . . . ?
C22 Fe2 C23 C19 -116.1(13) . . . . ?
C17 Fe2 C23 C19 42(4) . . . . ?
C18 Fe2 C23 C19 -164.8(11) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.27
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.198
####################################################################### 
# 
# 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_jwc7-1
_database_code_depnum_ccdc_archive 'CCDC 1823305'
_audit_update_record             
;
2018-02-11 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H48 Cu2 Fe4 I2 Te4'
_chemical_formula_weight         1715.52

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'
Cu Cu 0.3201 1.2651 '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                   10.5780(9)
_cell_length_b                   11.4374(10)
_cell_length_c                   11.7238(11)
_cell_angle_alpha                100.572(3)
_cell_angle_beta                 107.192(2)
_cell_angle_gamma                110.620(2)
_cell_volume                     1200.84(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8023
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.34

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    5.744
_shelx_estimated_absorpt_T_min   0.500
_shelx_estimated_absorpt_T_max   0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4795
_exptl_absorpt_correction_T_max  0.5222
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10263
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         28.340
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             5660
_reflns_number_gt                5126
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0225P)²+1.2602P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         5660
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_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
I1 I 0.37819(3) -0.14861(2) 0.57933(2) 0.03688(7) Uani 1 1 d . . . . .
Te1 Te 0.87179(2) 0.03795(2) 0.68313(2) 0.03189(6) Uani 1 1 d . . . . .
Cu1 Cu 0.61780(5) 0.04007(5) 0.61216(5) 0.04192(12) Uani 1 1 d . . . . .
Fe1 Fe 0.81206(5) -0.30240(4) 0.59326(4) 0.02751(10) Uani 1 1 d . . . . .
C1 C 0.8553(4) -0.1358(3) 0.7250(3) 0.0328(7) Uani 1 1 d . . . . .
Te2 Te 0.68380(2) 0.28034(2) 0.75805(2) 0.02813(6) Uani 1 1 d . . . . .
Fe2 Fe 0.51402(5) 0.24741(4) 0.98304(4) 0.02582(10) Uani 1 1 d . . . . .
C2 C 0.7250(4) -0.2410(3) 0.7122(4) 0.0383(8) Uani 1 1 d . . . . .
H2A H 0.6269 -0.2434 0.6885 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7650(5) -0.3426(4) 0.7419(4) 0.0456(10) Uani 1 1 d . . . . .
H3A H 0.6978 -0.4282 0.7405 0.055 Uiso 1 1 calc R U . . .
C4 C 0.9155(5) -0.3003(4) 0.7704(4) 0.0508(11) Uani 1 1 d . . . . .
H4A H 0.9712 -0.3512 0.7924 0.061 Uiso 1 1 calc R U . . .
C5 C 0.9738(4) -0.1714(4) 0.7610(4) 0.0439(9) Uani 1 1 d . . . . .
H5A H 1.0761 -0.1176 0.7759 0.053 Uiso 1 1 calc R U . . .
C6 C 0.6689(7) -0.3565(6) 0.4137(4) 0.0719(16) Uani 1 1 d . . . . .
H6A H 0.5785 -0.3445 0.3884 0.086 Uiso 1 1 calc R U . . .
C7 C 0.8061(8) -0.2655(5) 0.4296(4) 0.0717(16) Uani 1 1 d . . . . .
H7A H 0.8295 -0.1795 0.4162 0.086 Uiso 1 1 calc R U . . .
C8 C 0.9031(7) -0.3214(6) 0.4641(5) 0.0738(16) Uani 1 1 d . . . . .
H8A H 1.0081 -0.2808 0.4811 0.089 Uiso 1 1 calc R U . . .
C9 C 0.8245(7) -0.4462(6) 0.4705(5) 0.0720(15) Uani 1 1 d . . . . .
H9A H 0.8655 -0.5072 0.4934 0.086 Uiso 1 1 calc R U . . .
C10 C 0.6801(7) -0.4678(5) 0.4403(5) 0.0676(15) Uani 1 1 d . . . . .
H10A H 0.6000 -0.5470 0.4364 0.081 Uiso 1 1 calc R U . . .
C11 C 0.6936(3) 0.3279(3) 0.9431(3) 0.0280(6) Uani 1 1 d . . . . .
C12 C 0.7219(4) 0.2627(4) 1.0346(3) 0.0341(7) Uani 1 1 d . . . . .
H12A H 0.7498 0.1894 1.0257 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7033(4) 0.3251(4) 1.1416(4) 0.0455(9) Uani 1 1 d . . . . .
H13A H 0.7140 0.3004 1.2184 0.055 Uiso 1 1 calc R U . . .
C14 C 0.6630(5) 0.4256(4) 1.1171(4) 0.0459(9) Uani 1 1 d . . . . .
H14A H 0.6411 0.4826 1.1739 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6560(4) 0.4283(3) 0.9946(4) 0.0359(8) Uani 1 1 d . . . . .
H15A H 0.6301 0.4883 0.9529 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3421(4) 0.1190(4) 0.8169(3) 0.0354(7) Uani 1 1 d . . . . .
H16A H 0.3447 0.1013 0.7329 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3073(4) 0.2167(4) 0.8744(4) 0.0382(8) Uani 1 1 d . . . . .
H17A H 0.2820 0.2793 0.8368 0.046 Uiso 1 1 calc R U . . .
C18 C 0.3159(4) 0.2097(4) 0.9951(4) 0.0417(9) Uani 1 1 d . . . . .
H18A H 0.2968 0.2659 1.0553 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3569(4) 0.1075(4) 1.0143(4) 0.0417(9) Uani 1 1 d . . . . .
H19A H 0.3710 0.0801 1.0898 0.050 Uiso 1 1 calc R U . . .
C20 C 0.3737(4) 0.0517(3) 0.9050(4) 0.0390(8) Uani 1 1 d . . . . .
H20A H 0.4020 -0.0210 0.8918 0.047 Uiso 1 1 calc R U . . .
C21 C 0.9339(4) 0.1541(3) 0.8746(4) 0.0355(7) Uani 1 1 d . . . . .
H21A H 0.8481 0.1282 0.8956 0.053 Uiso 1 1 calc R U . . .
H21B H 1.0055 0.1342 0.9307 0.053 Uiso 1 1 calc R U . . .
C22 C 0.9978(4) 0.3017(3) 0.8983(4) 0.0416(9) Uani 1 1 d . . . . .
H22A H 1.0971 0.3305 0.9016 0.062 Uiso 1 1 calc R U . . .
H22B H 1.0046 0.3440 0.9810 0.062 Uiso 1 1 calc R U . . .
C23 C 0.9164(4) 0.3523(3) 0.8041(4) 0.0376(8) Uani 1 1 d . . . . .
H23A H 0.9310 0.3290 0.7267 0.056 Uiso 1 1 calc R U . . .
H23B H 0.9608 0.4479 0.8375 0.056 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
I1 Cu1 2.5486(5) . ?
I1 Cu1 2.7614(6) 2_656 ?
Te1 C1 2.094(3) . ?
Te1 C21 2.158(4) . ?
Te1 Cu1 2.5774(6) . ?
Cu1 Te2 2.6801(6) . ?
Cu1 Cu1 2.7568(10) 2_656 ?
Cu1 I1 2.7614(6) 2_656 ?
Fe1 C6 2.021(5) . ?
Fe1 C7 2.027(5) . ?
Fe1 C1 2.028(3) . ?
Fe1 C4 2.032(4) . ?
Fe1 C2 2.035(4) . ?
Fe1 C3 2.035(4) . ?
Fe1 C10 2.039(5) . ?
Fe1 C8 2.039(5) . ?
Fe1 C5 2.041(4) . ?
Fe1 C9 2.047(5) . ?
C1 C2 1.419(5) . ?
C1 C5 1.423(5) . ?
Te2 C11 2.099(3) . ?
Te2 C23 2.156(3) . ?
Fe2 C11 2.032(3) . ?
Fe2 C12 2.034(3) . ?
Fe2 C15 2.036(3) . ?
Fe2 C20 2.039(4) . ?
Fe2 C18 2.039(4) . ?
Fe2 C19 2.039(3) . ?
Fe2 C17 2.043(4) . ?
Fe2 C13 2.048(4) . ?
Fe2 C14 2.051(4) . ?
Fe2 C16 2.057(4) . ?
C2 C3 1.435(5) . ?
C2 H2A 0.9800 . ?
C3 C4 1.402(6) . ?
C3 H3A 0.9800 . ?
C4 C5 1.423(5) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C7 1.390(8) . ?
C6 C10 1.401(8) . ?
C6 H6A 0.9800 . ?
C7 C8 1.393(9) . ?
C7 H7A 0.9800 . ?
C8 C9 1.405(8) . ?
C8 H8A 0.9800 . ?
C9 C10 1.379(8) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9800 . ?
C11 C15 1.432(5) . ?
C11 C12 1.435(5) . ?
C12 C13 1.428(5) . ?
C12 H12A 0.9800 . ?
C13 C14 1.407(6) . ?
C13 H13A 0.9800 . ?
C14 C15 1.423(5) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9800 . ?
C16 C17 1.413(5) . ?
C16 C20 1.428(5) . ?
C16 H16A 0.9800 . ?
C17 C18 1.409(5) . ?
C17 H17A 0.9800 . ?
C18 C19 1.415(6) . ?
C18 H18A 0.9800 . ?
C19 C20 1.412(6) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?
C21 C22 1.515(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.524(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?

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
Cu1 I1 Cu1 62.402(18) . 2_656 ?
C1 Te1 C21 94.99(14) . . ?
C1 Te1 Cu1 109.77(10) . . ?
C21 Te1 Cu1 92.18(9) . . ?
I1 Cu1 Te1 125.35(2) . . ?
I1 Cu1 Te2 117.39(2) . . ?
Te1 Cu1 Te2 100.881(17) . . ?
I1 Cu1 Cu1 62.585(18) . 2_656 ?
Te1 Cu1 Cu1 136.88(3) . 2_656 ?
Te2 Cu1 Cu1 111.46(3) . 2_656 ?
I1 Cu1 I1 117.599(18) . 2_656 ?
Te1 Cu1 I1 101.224(19) . 2_656 ?
Te2 Cu1 I1 86.597(16) . 2_656 ?
Cu1 Cu1 I1 55.014(18) 2_656 2_656 ?
C6 Fe1 C7 40.2(2) . . ?
C6 Fe1 C1 121.1(2) . . ?
C7 Fe1 C1 109.52(19) . . ?
C6 Fe1 C4 163.4(2) . . ?
C7 Fe1 C4 153.9(2) . . ?
C1 Fe1 C4 68.63(15) . . ?
C6 Fe1 C2 108.7(2) . . ?
C7 Fe1 C2 127.8(2) . . ?
C1 Fe1 C2 40.89(14) . . ?
C4 Fe1 C2 69.01(18) . . ?
C6 Fe1 C3 127.3(2) . . ?
C7 Fe1 C3 165.3(2) . . ?
C1 Fe1 C3 68.58(14) . . ?
C4 Fe1 C3 40.33(19) . . ?
C2 Fe1 C3 41.28(15) . . ?
C6 Fe1 C10 40.4(2) . . ?
C7 Fe1 C10 68.1(2) . . ?
C1 Fe1 C10 154.4(2) . . ?
C4 Fe1 C10 125.2(2) . . ?
C2 Fe1 C10 119.0(2) . . ?
C3 Fe1 C10 106.9(2) . . ?
C6 Fe1 C8 66.8(3) . . ?
C7 Fe1 C8 40.1(2) . . ?
C1 Fe1 C8 128.4(2) . . ?
C4 Fe1 C8 119.4(2) . . ?
C2 Fe1 C8 165.6(2) . . ?
C3 Fe1 C8 152.4(2) . . ?
C10 Fe1 C8 67.3(2) . . ?
C6 Fe1 C5 155.0(2) . . ?
C7 Fe1 C5 120.3(2) . . ?
C1 Fe1 C5 40.94(15) . . ?
C4 Fe1 C5 40.89(15) . . ?
C2 Fe1 C5 69.19(18) . . ?
C3 Fe1 C5 68.51(18) . . ?
C10 Fe1 C5 163.0(2) . . ?
C8 Fe1 C5 108.7(2) . . ?
C6 Fe1 C9 66.7(2) . . ?
C7 Fe1 C9 67.6(2) . . ?
C1 Fe1 C9 165.3(2) . . ?
C4 Fe1 C9 107.3(2) . . ?
C2 Fe1 C9 152.3(2) . . ?
C3 Fe1 C9 118.1(2) . . ?
C10 Fe1 C9 39.4(2) . . ?
C8 Fe1 C9 40.2(2) . . ?
C5 Fe1 C9 126.9(2) . . ?
C2 C1 C5 109.0(3) . . ?
C2 C1 Fe1 69.8(2) . . ?
C5 C1 Fe1 70.0(2) . . ?
C2 C1 Te1 126.4(3) . . ?
C5 C1 Te1 124.4(3) . . ?
Fe1 C1 Te1 122.27(17) . . ?
C11 Te2 C23 97.67(14) . . ?
C11 Te2 Cu1 125.66(9) . . ?
C23 Te2 Cu1 94.30(10) . . ?
C11 Fe2 C12 41.34(13) . . ?
C11 Fe2 C15 41.23(14) . . ?
C12 Fe2 C15 69.35(15) . . ?
C11 Fe2 C20 122.14(15) . . ?
C12 Fe2 C20 107.49(15) . . ?
C15 Fe2 C20 158.11(16) . . ?
C11 Fe2 C18 160.53(15) . . ?
C12 Fe2 C18 156.70(15) . . ?
C15 Fe2 C18 123.42(16) . . ?
C20 Fe2 C18 68.11(17) . . ?
C11 Fe2 C19 157.49(16) . . ?
C12 Fe2 C19 121.16(15) . . ?
C15 Fe2 C19 159.80(16) . . ?
C20 Fe2 C19 40.51(16) . . ?
C18 Fe2 C19 40.60(16) . . ?
C11 Fe2 C17 124.31(14) . . ?
C12 Fe2 C17 161.24(16) . . ?
C15 Fe2 C17 107.62(16) . . ?
C20 Fe2 C17 68.02(15) . . ?
C18 Fe2 C17 40.39(15) . . ?
C19 Fe2 C17 68.11(16) . . ?
C11 Fe2 C13 68.83(14) . . ?
C12 Fe2 C13 40.95(16) . . ?
C15 Fe2 C13 68.40(16) . . ?
C20 Fe2 C13 124.25(17) . . ?
C18 Fe2 C13 121.21(16) . . ?
C19 Fe2 C13 107.25(16) . . ?
C17 Fe2 C13 156.68(17) . . ?
C11 Fe2 C14 68.83(15) . . ?
C12 Fe2 C14 68.69(17) . . ?
C15 Fe2 C14 40.75(15) . . ?
C20 Fe2 C14 159.99(17) . . ?
C18 Fe2 C14 107.19(17) . . ?
C19 Fe2 C14 123.34(17) . . ?
C17 Fe2 C14 121.87(18) . . ?
C13 Fe2 C14 40.15(18) . . ?
C11 Fe2 C16 107.80(14) . . ?
C12 Fe2 C16 124.46(15) . . ?
C15 Fe2 C16 121.98(15) . . ?
C20 Fe2 C16 40.81(15) . . ?
C18 Fe2 C16 68.14(16) . . ?
C19 Fe2 C16 68.43(16) . . ?
C17 Fe2 C16 40.32(15) . . ?
C13 Fe2 C16 161.33(17) . . ?
C14 Fe2 C16 157.42(17) . . ?
C1 C2 C3 106.7(3) . . ?
C1 C2 Fe1 69.3(2) . . ?
C3 C2 Fe1 69.4(2) . . ?
C1 C2 H2A 126.7 . . ?
C3 C2 H2A 126.7 . . ?
Fe1 C2 H2A 126.7 . . ?
C4 C3 C2 108.6(3) . . ?
C4 C3 Fe1 69.7(2) . . ?
C2 C3 Fe1 69.3(2) . . ?
C4 C3 H3A 125.7 . . ?
C2 C3 H3A 125.7 . . ?
Fe1 C3 H3A 125.7 . . ?
C3 C4 C5 108.6(3) . . ?
C3 C4 Fe1 70.0(2) . . ?
C5 C4 Fe1 69.9(2) . . ?
C3 C4 H4A 125.7 . . ?
C5 C4 H4A 125.7 . . ?
Fe1 C4 H4A 125.7 . . ?
C4 C5 C1 107.1(4) . . ?
C4 C5 Fe1 69.2(2) . . ?
C1 C5 Fe1 69.1(2) . . ?
C4 C5 H5A 126.4 . . ?
C1 C5 H5A 126.4 . . ?
Fe1 C5 H5A 126.4 . . ?
C7 C6 C10 109.3(5) . . ?
C7 C6 Fe1 70.2(3) . . ?
C10 C6 Fe1 70.5(3) . . ?
C7 C6 H6A 125.3 . . ?
C10 C6 H6A 125.3 . . ?
Fe1 C6 H6A 125.3 . . ?
C6 C7 C8 107.0(5) . . ?
C6 C7 Fe1 69.7(3) . . ?
C8 C7 Fe1 70.4(3) . . ?
C6 C7 H7A 126.5 . . ?
C8 C7 H7A 126.5 . . ?
Fe1 C7 H7A 126.5 . . ?
C7 C8 C9 108.2(5) . . ?
C7 C8 Fe1 69.5(3) . . ?
C9 C8 Fe1 70.2(3) . . ?
C7 C8 H8A 125.9 . . ?
C9 C8 H8A 125.9 . . ?
Fe1 C8 H8A 125.9 . . ?
C10 C9 C8 108.5(5) . . ?
C10 C9 Fe1 70.0(3) . . ?
C8 C9 Fe1 69.6(3) . . ?
C10 C9 H9A 125.8 . . ?
C8 C9 H9A 125.8 . . ?
Fe1 C9 H9A 125.8 . . ?
C9 C10 C6 107.1(5) . . ?
C9 C10 Fe1 70.6(3) . . ?
C6 C10 Fe1 69.1(3) . . ?
C9 C10 H10A 126.5 . . ?
C6 C10 H10A 126.5 . . ?
Fe1 C10 H10A 126.5 . . ?
C15 C11 C12 107.7(3) . . ?
C15 C11 Fe2 69.54(18) . . ?
C12 C11 Fe2 69.41(18) . . ?
C15 C11 Te2 123.2(2) . . ?
C12 C11 Te2 128.8(3) . . ?
Fe2 C11 Te2 121.67(15) . . ?
C13 C12 C11 107.3(3) . . ?
C13 C12 Fe2 70.1(2) . . ?
C11 C12 Fe2 69.25(18) . . ?
C13 C12 H12A 126.4 . . ?
C11 C12 H12A 126.4 . . ?
Fe2 C12 H12A 126.4 . . ?
C14 C13 C12 108.8(3) . . ?
C14 C13 Fe2 70.0(2) . . ?
C12 C13 Fe2 69.0(2) . . ?
C14 C13 H13A 125.6 . . ?
C12 C13 H13A 125.6 . . ?
Fe2 C13 H13A 125.6 . . ?
C13 C14 C15 108.4(4) . . ?
C13 C14 Fe2 69.8(2) . . ?
C15 C14 Fe2 69.1(2) . . ?
C13 C14 H14A 125.8 . . ?
C15 C14 H14A 125.8 . . ?
Fe2 C14 H14A 125.8 . . ?
C14 C15 C11 107.8(3) . . ?
C14 C15 Fe2 70.2(2) . . ?
C11 C15 Fe2 69.23(18) . . ?
C14 C15 H15A 126.1 . . ?
C11 C15 H15A 126.1 . . ?
Fe2 C15 H15A 126.1 . . ?
C17 C16 C20 106.9(3) . . ?
C17 C16 Fe2 69.3(2) . . ?
C20 C16 Fe2 68.9(2) . . ?
C17 C16 H16A 126.5 . . ?
C20 C16 H16A 126.5 . . ?
Fe2 C16 H16A 126.5 . . ?
C18 C17 C16 108.8(3) . . ?
C18 C17 Fe2 69.7(2) . . ?
C16 C17 Fe2 70.4(2) . . ?
C18 C17 H17A 125.6 . . ?
C16 C17 H17A 125.6 . . ?
Fe2 C17 H17A 125.6 . . ?
C17 C18 C19 108.1(4) . . ?
C17 C18 Fe2 70.0(2) . . ?
C19 C18 Fe2 69.7(2) . . ?
C17 C18 H18A 126.0 . . ?
C19 C18 H18A 126.0 . . ?
Fe2 C18 H18A 126.0 . . ?
C20 C19 C18 107.8(3) . . ?
C20 C19 Fe2 69.7(2) . . ?
C18 C19 Fe2 69.7(2) . . ?
C20 C19 H19A 126.1 . . ?
C18 C19 H19A 126.1 . . ?
Fe2 C19 H19A 126.1 . . ?
C19 C20 C16 108.4(3) . . ?
C19 C20 Fe2 69.8(2) . . ?
C16 C20 Fe2 70.3(2) . . ?
C19 C20 H20A 125.8 . . ?
C16 C20 H20A 125.8 . . ?
Fe2 C20 H20A 125.8 . . ?
C22 C21 Te1 114.2(3) . . ?
C22 C21 H21A 108.7 . . ?
Te1 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
Te1 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 117.5(3) . . ?
C21 C22 H22A 107.9 . . ?
C23 C22 H22A 107.9 . . ?
C21 C22 H22B 107.9 . . ?
C23 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
C22 C23 Te2 116.0(2) . . ?
C22 C23 H23A 108.3 . . ?
Te2 C23 H23A 108.3 . . ?
C22 C23 H23B 108.3 . . ?
Te2 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?

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
C5 C1 C2 C3 0.4(4) . . . . ?
Fe1 C1 C2 C3 59.6(3) . . . . ?
Te1 C1 C2 C3 175.4(3) . . . . ?
C5 C1 C2 Fe1 -59.2(3) . . . . ?
Te1 C1 C2 Fe1 115.8(3) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
Fe1 C2 C3 C4 58.8(3) . . . . ?
C1 C2 C3 Fe1 -59.6(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
Fe1 C3 C4 C5 59.4(3) . . . . ?
C2 C3 C4 Fe1 -58.6(3) . . . . ?
C3 C4 C5 C1 -0.5(5) . . . . ?
Fe1 C4 C5 C1 58.9(3) . . . . ?
C3 C4 C5 Fe1 -59.4(3) . . . . ?
C2 C1 C5 C4 0.1(5) . . . . ?
Fe1 C1 C5 C4 -59.0(3) . . . . ?
Te1 C1 C5 C4 -175.1(3) . . . . ?
C2 C1 C5 Fe1 59.1(3) . . . . ?
Te1 C1 C5 Fe1 -116.1(3) . . . . ?
C10 C6 C7 C8 1.1(6) . . . . ?
Fe1 C6 C7 C8 60.9(4) . . . . ?
C10 C6 C7 Fe1 -59.8(4) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
Fe1 C7 C8 C9 59.8(4) . . . . ?
C6 C7 C8 Fe1 -60.4(4) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?
Fe1 C8 C9 C10 59.3(4) . . . . ?
C7 C8 C9 Fe1 -59.4(4) . . . . ?
C8 C9 C10 C6 0.7(6) . . . . ?
Fe1 C9 C10 C6 59.8(4) . . . . ?
C8 C9 C10 Fe1 -59.1(4) . . . . ?
C7 C6 C10 C9 -1.1(6) . . . . ?
Fe1 C6 C10 C9 -60.7(4) . . . . ?
C7 C6 C10 Fe1 59.6(4) . . . . ?
C15 C11 C12 C13 -0.8(4) . . . . ?
Fe2 C11 C12 C13 -60.0(2) . . . . ?
Te2 C11 C12 C13 -174.7(2) . . . . ?
C15 C11 C12 Fe2 59.2(2) . . . . ?
Te2 C11 C12 Fe2 -114.7(2) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
Fe2 C12 C13 C14 -58.9(3) . . . . ?
C11 C12 C13 Fe2 59.5(2) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
Fe2 C13 C14 C15 -58.4(3) . . . . ?
C12 C13 C14 Fe2 58.3(3) . . . . ?
C13 C14 C15 C11 -0.3(4) . . . . ?
Fe2 C14 C15 C11 -59.2(2) . . . . ?
C13 C14 C15 Fe2 58.9(3) . . . . ?
C12 C11 C15 C14 0.7(4) . . . . ?
Fe2 C11 C15 C14 59.8(3) . . . . ?
Te2 C11 C15 C14 175.0(2) . . . . ?
C12 C11 C15 Fe2 -59.1(2) . . . . ?
Te2 C11 C15 Fe2 115.2(2) . . . . ?
C20 C16 C17 C18 -0.4(4) . . . . ?
Fe2 C16 C17 C18 -59.3(3) . . . . ?
C20 C16 C17 Fe2 58.9(2) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
Fe2 C17 C18 C19 -59.5(3) . . . . ?
C16 C17 C18 Fe2 59.7(3) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
Fe2 C18 C19 C20 -59.6(3) . . . . ?
C17 C18 C19 Fe2 59.7(3) . . . . ?
C18 C19 C20 C16 -0.3(4) . . . . ?
Fe2 C19 C20 C16 -59.9(2) . . . . ?
C18 C19 C20 Fe2 59.5(3) . . . . ?
C17 C16 C20 C19 0.5(4) . . . . ?
Fe2 C16 C20 C19 59.6(3) . . . . ?
C17 C16 C20 Fe2 -59.1(2) . . . . ?
Te1 C21 C22 C23 47.1(4) . . . . ?
C21 C22 C23 Te2 49.6(4) . . . . ?

_refine_diff_density_max         0.579
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_JWC8
_database_code_depnum_ccdc_archive 'CCDC 1823304'
_audit_update_record             
;
2018-02-11 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H48 Br2 Cu2 Fe4 Te4'
_chemical_formula_weight         1621.54

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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      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                   10.623(2)
_cell_length_b                   11.340(3)
_cell_length_c                   12.013(3)
_cell_angle_alpha                98.094(3)
_cell_angle_beta                 113.331(2)
_cell_angle_gamma                110.988(2)
_cell_volume                     1171.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3752
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.35

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    6.277
_shelx_estimated_absorpt_T_min   0.474
_shelx_estimated_absorpt_T_max   0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4528
_exptl_absorpt_correction_T_max  0.4958
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8335
_diffrn_reflns_av_unetI/netI     0.1148
_diffrn_reflns_av_R_equivalents  0.1219
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.956
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.005
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4085
_reflns_number_gt                3465
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0962P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0062(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4085
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1655
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.15526(6) 0.72406(5) 0.28585(5) 0.0355(2) Uani 1 1 d . . . . .
Te2 Te 0.33328(6) 0.61332(5) -0.01374(5) 0.0336(2) Uani 1 1 d . . . . .
Br1 Br 0.07452(10) 0.38243(8) 0.11693(8) 0.0352(3) Uani 1 1 d . . . . .
Cu1 Cu -0.05644(12) 0.54577(10) 0.06924(11) 0.0410(3) Uani 1 1 d . . . . .
Fe1 Fe 0.02725(15) 0.97987(12) 0.25523(14) 0.0421(4) Uani 1 1 d . . . . .
Fe2 Fe 0.31902(13) 0.58983(11) -0.32597(11) 0.0283(3) Uani 1 1 d . . . . .
C1 C 0.1929(10) 0.9201(8) 0.2877(9) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.2395(11) 1.0244(11) 0.3995(12) 0.066(3) Uani 1 1 d . . . . .
H2A H 0.2634 1.0177 0.4852 0.079 Uiso 1 1 calc R U . . .
C4 C 0.2016(17) 1.1065(11) 0.234(2) 0.095(6) Uani 1 1 d . . . . .
H4A H 0.1948 1.1685 0.1853 0.114 Uiso 1 1 calc R U . . .
C5 C 0.1667(14) 0.9687(10) 0.1824(13) 0.062(3) Uani 1 1 d . . . . .
H5A H 0.1357 0.9203 0.0943 0.074 Uiso 1 1 calc R U . . .
C6 C -0.1272(15) 1.0279(13) 0.2841(18) 0.080(4) Uani 1 1 d . . . . .
H6A H -0.0996 1.1098 0.3477 0.097 Uiso 1 1 calc R U . . .
C7 C -0.1387(13) 0.9102(11) 0.3080(13) 0.063(3) Uani 1 1 d . . . . .
H7A H -0.1234 0.8942 0.3894 0.076 Uiso 1 1 calc R U . . .
C8 C -0.1751(12) 0.8203(12) 0.1993(16) 0.079(4) Uani 1 1 d . . . . .
H8A H -0.1915 0.7278 0.1887 0.095 Uiso 1 1 calc R U . . .
C9 C -0.1894(18) 0.878(3) 0.1061(14) 0.124(7) Uani 1 1 d . . . . .
H9A H -0.2200 0.8359 0.0165 0.149 Uiso 1 1 calc R U . . .
C10 C -0.151(2) 1.017(2) 0.167(3) 0.119(7) Uani 1 1 d . . . . .
H10A H -0.1523 1.0860 0.1259 0.142 Uiso 1 1 calc R U . . .
C11 C 0.3010(10) 0.6750(8) -0.1762(8) 0.0347(18) Uani 1 1 d . . . . .
C12 C 0.4218(12) 0.7713(9) -0.1903(10) 0.048(2) Uani 1 1 d . . . . .
H12A H 0.5310 0.8231 -0.1262 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3485(14) 0.7784(9) -0.3133(11) 0.056(3) Uani 1 1 d . . . . .
H13A H 0.4010 0.8350 -0.3514 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1906(13) 0.6900(10) -0.3762(10) 0.048(2) Uani 1 1 d . . . . .
H14A H 0.1144 0.6756 -0.4632 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1623(10) 0.6265(9) -0.2898(8) 0.040(2) Uani 1 1 d . . . . .
H15A H 0.0622 0.5586 -0.3071 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2580(16) 0.4545(12) -0.4907(10) 0.065(3) Uani 1 1 d . . . . .
H16A H 0.1793 0.4402 -0.5765 0.078 Uiso 1 1 calc R U . . .
C17 C 0.4117(17) 0.5443(13) -0.4338(13) 0.068(3) Uani 1 1 d . . . . .
H17A H 0.4609 0.6031 -0.4723 0.082 Uiso 1 1 calc R U . . .
C18 C 0.4857(13) 0.5335(11) -0.3134(12) 0.057(3) Uani 1 1 d . . . . .
H18A H 0.5958 0.5849 -0.2517 0.069 Uiso 1 1 calc R U . . .
C19 C 0.3757(12) 0.4392(9) -0.2945(10) 0.051(2) Uani 1 1 d . . . . .
H19A H 0.3946 0.4114 -0.2182 0.061 Uiso 1 1 calc R U . . .
C20 C 0.2317(13) 0.3874(9) -0.4084(10) 0.053(3) Uani 1 1 d . . . . .
H20A H 0.1329 0.3178 -0.4251 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3716(10) 0.7388(9) 0.3004(9) 0.042(2) Uani 1 1 d . . . . .
H21A H 0.4456 0.7679 0.3907 0.063 Uiso 1 1 calc R U . . .
H21B H 0.3548 0.6499 0.2613 0.063 Uiso 1 1 calc R U . . .
C22 C 0.4416(10) 0.8299(9) 0.2411(9) 0.045(2) Uani 1 1 d . . . . .
H22A H 0.5421 0.8349 0.2629 0.068 Uiso 1 1 calc R U . . .
H22B H 0.4580 0.9187 0.2801 0.068 Uiso 1 1 calc R U . . .
C23 C 0.3531(11) 0.7939(8) 0.0983(9) 0.042(2) Uani 1 1 d . . . . .
H23A H 0.4022 0.8682 0.0740 0.062 Uiso 1 1 calc R U . . .
H23B H 0.2502 0.7831 0.0754 0.062 Uiso 1 1 calc R U . . .
C3 C 0.2409(14) 1.1348(11) 0.3636(18) 0.090(5) Uani 1 1 d . . . . .
H3A H 0.2659 1.2202 0.4204 0.108 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 C1 2.108(8) . ?
Te1 C21 2.176(9) . ?
Te1 Cu1 2.5579(13) . ?
Te2 C11 2.108(8) . ?
Te2 C23 2.177(8) . ?
Te2 Cu1 2.5798(12) 2_565 ?
Br1 Cu1 2.4467(14) 2_565 ?
Br1 Cu1 2.6847(14) . ?
Cu1 Br1 2.4466(14) 2_565 ?
Cu1 Te2 2.5798(12) 2_565 ?
Cu1 Cu1 2.696(2) 2_565 ?
Fe1 C10 2.003(15) . ?
Fe1 C8 2.019(11) . ?
Fe1 C9 2.021(14) . ?
Fe1 C3 2.023(12) . ?
Fe1 C1 2.023(8) . ?
Fe1 C5 2.026(9) . ?
Fe1 C4 2.032(11) . ?
Fe1 C6 2.036(10) . ?
Fe1 C7 2.041(10) . ?
Fe1 C2 2.046(11) . ?
Fe2 C13 2.021(8) . ?
Fe2 C17 2.025(9) . ?
Fe2 C16 2.027(9) . ?
Fe2 C12 2.030(9) . ?
Fe2 C11 2.030(8) . ?
Fe2 C15 2.037(8) . ?
Fe2 C19 2.040(9) . ?
Fe2 C14 2.041(8) . ?
Fe2 C18 2.047(9) . ?
Fe2 C20 2.054(9) . ?
C1 C5 1.417(14) . ?
C1 C2 1.433(12) . ?
C2 C3 1.377(19) . ?
C2 H2A 0.9800 . ?
C4 C3 1.40(2) . ?
C4 C5 1.447(15) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C10 1.30(2) . ?
C6 C7 1.377(16) . ?
C6 H6A 0.9800 . ?
C7 C8 1.355(17) . ?
C7 H7A 0.9800 . ?
C8 C9 1.36(2) . ?
C8 H8A 0.9800 . ?
C9 C10 1.47(3) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9800 . ?
C11 C15 1.397(12) . ?
C11 C12 1.444(12) . ?
C12 C13 1.402(15) . ?
C12 H12A 0.9800 . ?
C13 C14 1.403(15) . ?
C13 H13A 0.9800 . ?
C14 C15 1.410(12) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9800 . ?
C16 C17 1.378(18) . ?
C16 C20 1.384(15) . ?
C16 H16A 0.9800 . ?
C17 C18 1.394(17) . ?
C17 H17A 0.9800 . ?
C18 C19 1.394(14) . ?
C18 H18A 0.9800 . ?
C19 C20 1.424(15) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?
C21 C22 1.486(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.498(13) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C3 H3A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 C21 98.3(3) . . ?
C1 Te1 Cu1 113.1(3) . . ?
C21 Te1 Cu1 105.9(2) . . ?
C11 Te2 C23 93.6(3) . . ?
C11 Te2 Cu1 103.1(2) . 2_565 ?
C23 Te2 Cu1 97.8(2) . 2_565 ?
Cu1 Br1 Cu1 63.19(4) 2_565 . ?
Br1 Cu1 Te1 114.49(5) 2_565 . ?
Br1 Cu1 Te2 106.82(5) 2_565 2_565 ?
Te1 Cu1 Te2 126.64(4) . 2_565 ?
Br1 Cu1 Br1 116.81(4) 2_565 . ?
Te1 Cu1 Br1 90.58(4) . . ?
Te2 Cu1 Br1 99.79(4) 2_565 . ?
Br1 Cu1 Cu1 62.72(5) 2_565 2_565 ?
Te1 Cu1 Cu1 112.72(6) . 2_565 ?
Te2 Cu1 Cu1 115.59(6) 2_565 2_565 ?
Br1 Cu1 Cu1 54.09(4) . 2_565 ?
C10 Fe1 C8 68.5(7) . . ?
C10 Fe1 C9 43.0(8) . . ?
C8 Fe1 C9 39.4(7) . . ?
C10 Fe1 C3 119.1(8) . . ?
C8 Fe1 C3 162.7(7) . . ?
C9 Fe1 C3 156.3(9) . . ?
C10 Fe1 C1 162.3(8) . . ?
C8 Fe1 C1 109.5(4) . . ?
C9 Fe1 C1 124.3(8) . . ?
C3 Fe1 C1 68.1(4) . . ?
C10 Fe1 C5 123.7(8) . . ?
C8 Fe1 C5 120.7(5) . . ?
C9 Fe1 C5 105.7(6) . . ?
C3 Fe1 C5 69.5(6) . . ?
C1 Fe1 C5 41.0(4) . . ?
C10 Fe1 C4 106.0(7) . . ?
C8 Fe1 C4 156.3(7) . . ?
C9 Fe1 C4 120.9(8) . . ?
C3 Fe1 C4 40.3(6) . . ?
C1 Fe1 C4 68.3(4) . . ?
C5 Fe1 C4 41.8(4) . . ?
C10 Fe1 C6 37.7(7) . . ?
C8 Fe1 C6 66.1(5) . . ?
C9 Fe1 C6 66.4(8) . . ?
C3 Fe1 C6 109.5(5) . . ?
C1 Fe1 C6 159.0(6) . . ?
C5 Fe1 C6 159.5(6) . . ?
C4 Fe1 C6 124.3(5) . . ?
C10 Fe1 C7 66.2(7) . . ?
C8 Fe1 C7 39.0(5) . . ?
C9 Fe1 C7 65.9(6) . . ?
C3 Fe1 C7 127.0(6) . . ?
C1 Fe1 C7 124.1(4) . . ?
C5 Fe1 C7 156.6(4) . . ?
C4 Fe1 C7 161.4(5) . . ?
C6 Fe1 C7 39.5(5) . . ?
C10 Fe1 C2 153.8(8) . . ?
C8 Fe1 C2 127.5(6) . . ?
C9 Fe1 C2 162.4(8) . . ?
C3 Fe1 C2 39.6(5) . . ?
C1 Fe1 C2 41.2(3) . . ?
C5 Fe1 C2 69.5(5) . . ?
C4 Fe1 C2 67.5(7) . . ?
C6 Fe1 C2 123.6(6) . . ?
C7 Fe1 C2 111.5(5) . . ?
C13 Fe2 C17 106.8(4) . . ?
C13 Fe2 C16 122.5(5) . . ?
C17 Fe2 C16 39.8(5) . . ?
C13 Fe2 C12 40.5(4) . . ?
C17 Fe2 C12 122.4(5) . . ?
C16 Fe2 C12 158.0(5) . . ?
C13 Fe2 C11 67.9(4) . . ?
C17 Fe2 C11 161.0(5) . . ?
C16 Fe2 C11 158.6(5) . . ?
C12 Fe2 C11 41.7(3) . . ?
C13 Fe2 C15 67.6(4) . . ?
C17 Fe2 C15 156.6(5) . . ?
C16 Fe2 C15 122.5(5) . . ?
C12 Fe2 C15 69.1(4) . . ?
C11 Fe2 C15 40.2(3) . . ?
C13 Fe2 C19 158.5(5) . . ?
C17 Fe2 C19 67.6(4) . . ?
C16 Fe2 C19 67.4(4) . . ?
C12 Fe2 C19 123.5(4) . . ?
C11 Fe2 C19 110.2(4) . . ?
C15 Fe2 C19 125.8(4) . . ?
C13 Fe2 C14 40.4(4) . . ?
C17 Fe2 C14 120.6(4) . . ?
C16 Fe2 C14 106.7(4) . . ?
C12 Fe2 C14 69.1(4) . . ?
C11 Fe2 C14 68.1(3) . . ?
C15 Fe2 C14 40.4(3) . . ?
C19 Fe2 C14 160.6(4) . . ?
C13 Fe2 C18 122.6(5) . . ?
C17 Fe2 C18 40.0(5) . . ?
C16 Fe2 C18 66.7(5) . . ?
C12 Fe2 C18 108.2(5) . . ?
C11 Fe2 C18 126.1(4) . . ?
C15 Fe2 C18 162.0(4) . . ?
C19 Fe2 C18 39.9(4) . . ?
C14 Fe2 C18 156.7(4) . . ?
C13 Fe2 C20 158.3(5) . . ?
C17 Fe2 C20 67.2(5) . . ?
C16 Fe2 C20 39.6(4) . . ?
C12 Fe2 C20 160.5(4) . . ?
C11 Fe2 C20 124.4(4) . . ?
C15 Fe2 C20 109.1(4) . . ?
C19 Fe2 C20 40.7(4) . . ?
C14 Fe2 C20 123.0(4) . . ?
C18 Fe2 C20 67.2(4) . . ?
C5 C1 C2 109.0(9) . . ?
C5 C1 Fe1 69.6(5) . . ?
C2 C1 Fe1 70.2(5) . . ?
C5 C1 Te1 127.6(7) . . ?
C2 C1 Te1 123.2(8) . . ?
Fe1 C1 Te1 122.6(4) . . ?
C3 C2 C1 107.5(12) . . ?
C3 C2 Fe1 69.3(8) . . ?
C1 C2 Fe1 68.5(6) . . ?
C3 C2 H2A 126.2 . . ?
C1 C2 H2A 126.2 . . ?
Fe1 C2 H2A 126.2 . . ?
C3 C4 C5 108.5(12) . . ?
C3 C4 Fe1 69.5(7) . . ?
C5 C4 Fe1 68.9(5) . . ?
C3 C4 H4A 125.7 . . ?
C5 C4 H4A 125.7 . . ?
Fe1 C4 H4A 125.7 . . ?
C1 C5 C4 105.3(11) . . ?
C1 C5 Fe1 69.4(5) . . ?
C4 C5 Fe1 69.3(6) . . ?
C1 C5 H5A 127.3 . . ?
C4 C5 H5A 127.3 . . ?
Fe1 C5 H5A 127.3 . . ?
C10 C6 C7 110.9(14) . . ?
C10 C6 Fe1 69.8(9) . . ?
C7 C6 Fe1 70.4(6) . . ?
C10 C6 H6A 124.5 . . ?
C7 C6 H6A 124.5 . . ?
Fe1 C6 H6A 124.5 . . ?
C8 C7 C6 108.1(13) . . ?
C8 C7 Fe1 69.6(6) . . ?
C6 C7 Fe1 70.1(7) . . ?
C8 C7 H7A 126.0 . . ?
C6 C7 H7A 126.0 . . ?
Fe1 C7 H7A 126.0 . . ?
C7 C8 C9 108.8(14) . . ?
C7 C8 Fe1 71.4(7) . . ?
C9 C8 Fe1 70.4(8) . . ?
C7 C8 H8A 125.6 . . ?
C9 C8 H8A 125.6 . . ?
Fe1 C8 H8A 125.6 . . ?
C8 C9 C10 105.9(14) . . ?
C8 C9 Fe1 70.2(8) . . ?
C10 C9 Fe1 67.9(9) . . ?
C8 C9 H9A 127.0 . . ?
C10 C9 H9A 127.0 . . ?
Fe1 C9 H9A 127.0 . . ?
C6 C10 C9 106.1(14) . . ?
C6 C10 Fe1 72.5(9) . . ?
C9 C10 Fe1 69.2(9) . . ?
C6 C10 H10A 126.8 . . ?
C9 C10 H10A 126.8 . . ?
Fe1 C10 H10A 126.8 . . ?
C15 C11 C12 108.5(8) . . ?
C15 C11 Fe2 70.2(5) . . ?
C12 C11 Fe2 69.1(5) . . ?
C15 C11 Te2 126.3(6) . . ?
C12 C11 Te2 125.1(7) . . ?
Fe2 C11 Te2 124.4(4) . . ?
C13 C12 C11 105.3(9) . . ?
C13 C12 Fe2 69.4(5) . . ?
C11 C12 Fe2 69.2(5) . . ?
C13 C12 H12A 127.3 . . ?
C11 C12 H12A 127.3 . . ?
Fe2 C12 H12A 127.3 . . ?
C12 C13 C14 110.7(8) . . ?
C12 C13 Fe2 70.1(5) . . ?
C14 C13 Fe2 70.6(5) . . ?
C12 C13 H13A 124.6 . . ?
C14 C13 H13A 124.6 . . ?
Fe2 C13 H13A 124.6 . . ?
C13 C14 C15 106.8(9) . . ?
C13 C14 Fe2 69.0(5) . . ?
C15 C14 Fe2 69.6(5) . . ?
C13 C14 H14A 126.6 . . ?
C15 C14 H14A 126.6 . . ?
Fe2 C14 H14A 126.6 . . ?
C11 C15 C14 108.7(8) . . ?
C11 C15 Fe2 69.6(5) . . ?
C14 C15 Fe2 69.9(5) . . ?
C11 C15 H15A 125.6 . . ?
C14 C15 H15A 125.6 . . ?
Fe2 C15 H15A 125.6 . . ?
C17 C16 C20 109.6(11) . . ?
C17 C16 Fe2 70.0(6) . . ?
C20 C16 Fe2 71.2(6) . . ?
C17 C16 H16A 125.2 . . ?
C20 C16 H16A 125.2 . . ?
Fe2 C16 H16A 125.2 . . ?
C16 C17 C18 107.8(10) . . ?
C16 C17 Fe2 70.2(5) . . ?
C18 C17 Fe2 70.8(5) . . ?
C16 C17 H17A 126.1 . . ?
C18 C17 H17A 126.1 . . ?
Fe2 C17 H17A 126.1 . . ?
C17 C18 C19 108.3(10) . . ?
C17 C18 Fe2 69.1(5) . . ?
C19 C18 Fe2 69.8(5) . . ?
C17 C18 H18A 125.8 . . ?
C19 C18 H18A 125.8 . . ?
Fe2 C18 H18A 125.8 . . ?
C18 C19 C20 107.3(10) . . ?
C18 C19 Fe2 70.3(5) . . ?
C20 C19 Fe2 70.1(5) . . ?
C18 C19 H19A 126.3 . . ?
C20 C19 H19A 126.3 . . ?
Fe2 C19 H19A 126.3 . . ?
C16 C20 C19 106.9(10) . . ?
C16 C20 Fe2 69.2(6) . . ?
C19 C20 Fe2 69.1(5) . . ?
C16 C20 H20A 126.6 . . ?
C19 C20 H20A 126.6 . . ?
Fe2 C20 H20A 126.6 . . ?
C22 C21 Te1 116.7(6) . . ?
C22 C21 H21A 108.1 . . ?
Te1 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
Te1 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C21 C22 C23 116.9(7) . . ?
C21 C22 H22A 108.1 . . ?
C23 C22 H22A 108.1 . . ?
C21 C22 H22B 108.1 . . ?
C23 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C22 C23 Te2 115.5(6) . . ?
C22 C23 H23A 108.4 . . ?
Te2 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
Te2 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C2 C3 C4 109.6(10) . . ?
C2 C3 Fe1 71.1(6) . . ?
C4 C3 Fe1 70.2(7) . . ?
C2 C3 H3A 125.2 . . ?
C4 C3 H3A 125.2 . . ?
Fe1 C3 H3A 125.2 . . ?

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
C5 C1 C2 C3 0.5(11) . . . . ?
Fe1 C1 C2 C3 -58.5(7) . . . . ?
Te1 C1 C2 C3 -175.2(7) . . . . ?
C5 C1 C2 Fe1 59.0(7) . . . . ?
Te1 C1 C2 Fe1 -116.7(6) . . . . ?
C2 C1 C5 C4 1.0(11) . . . . ?
Fe1 C1 C5 C4 60.4(7) . . . . ?
Te1 C1 C5 C4 176.5(7) . . . . ?
C2 C1 C5 Fe1 -59.4(7) . . . . ?
Te1 C1 C5 Fe1 116.1(7) . . . . ?
C3 C4 C5 C1 -2.2(13) . . . . ?
Fe1 C4 C5 C1 -60.5(7) . . . . ?
C3 C4 C5 Fe1 58.3(8) . . . . ?
C10 C6 C7 C8 -1.3(16) . . . . ?
Fe1 C6 C7 C8 -59.5(8) . . . . ?
C10 C6 C7 Fe1 58.1(11) . . . . ?
C6 C7 C8 C9 -1.0(14) . . . . ?
Fe1 C7 C8 C9 -60.7(10) . . . . ?
C6 C7 C8 Fe1 59.7(8) . . . . ?
C7 C8 C9 C10 2.6(16) . . . . ?
Fe1 C8 C9 C10 -58.7(11) . . . . ?
C7 C8 C9 Fe1 61.3(9) . . . . ?
C7 C6 C10 C9 2.9(18) . . . . ?
Fe1 C6 C10 C9 61.4(11) . . . . ?
C7 C6 C10 Fe1 -58.5(10) . . . . ?
C8 C9 C10 C6 -3.4(18) . . . . ?
Fe1 C9 C10 C6 -63.6(11) . . . . ?
C8 C9 C10 Fe1 60.2(11) . . . . ?
C15 C11 C12 C13 1.1(9) . . . . ?
Fe2 C11 C12 C13 60.4(6) . . . . ?
Te2 C11 C12 C13 178.5(6) . . . . ?
C15 C11 C12 Fe2 -59.3(6) . . . . ?
Te2 C11 C12 Fe2 118.1(6) . . . . ?
C11 C12 C13 C14 -1.3(10) . . . . ?
Fe2 C12 C13 C14 59.0(6) . . . . ?
C11 C12 C13 Fe2 -60.2(6) . . . . ?
C12 C13 C14 C15 1.0(10) . . . . ?
Fe2 C13 C14 C15 59.7(6) . . . . ?
C12 C13 C14 Fe2 -58.7(6) . . . . ?
C12 C11 C15 C14 -0.5(9) . . . . ?
Fe2 C11 C15 C14 -59.2(6) . . . . ?
Te2 C11 C15 C14 -177.9(5) . . . . ?
C12 C11 C15 Fe2 58.7(6) . . . . ?
Te2 C11 C15 Fe2 -118.7(6) . . . . ?
C13 C14 C15 C11 -0.3(9) . . . . ?
Fe2 C14 C15 C11 59.0(6) . . . . ?
C13 C14 C15 Fe2 -59.3(6) . . . . ?
C20 C16 C17 C18 0.7(11) . . . . ?
Fe2 C16 C17 C18 61.2(7) . . . . ?
C20 C16 C17 Fe2 -60.4(7) . . . . ?
C16 C17 C18 C19 -1.8(11) . . . . ?
Fe2 C17 C18 C19 58.9(7) . . . . ?
C16 C17 C18 Fe2 -60.8(7) . . . . ?
C17 C18 C19 C20 2.2(11) . . . . ?
Fe2 C18 C19 C20 60.7(6) . . . . ?
C17 C18 C19 Fe2 -58.5(7) . . . . ?
C17 C16 C20 C19 0.6(10) . . . . ?
Fe2 C16 C20 C19 -59.1(6) . . . . ?
C17 C16 C20 Fe2 59.7(7) . . . . ?
C18 C19 C20 C16 -1.7(10) . . . . ?
Fe2 C19 C20 C16 59.1(6) . . . . ?
C18 C19 C20 Fe2 -60.8(6) . . . . ?
Te1 C21 C22 C23 -64.4(9) . . . . ?
C21 C22 C23 Te2 -67.6(9) . . . . ?
C1 C2 C3 C4 -1.9(13) . . . . ?
Fe1 C2 C3 C4 -59.9(9) . . . . ?
C1 C2 C3 Fe1 58.0(7) . . . . ?
C5 C4 C3 C2 2.5(14) . . . . ?
Fe1 C4 C3 C2 60.5(8) . . . . ?
C5 C4 C3 Fe1 -57.9(8) . . . . ?

_refine_diff_density_max         2.147
_refine_diff_density_min         -2.498
_refine_diff_density_rms         0.282

####################################################################### 
# 
# 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_lcal4-1
_database_code_depnum_ccdc_archive 'CCDC 1823303'
_audit_update_record             
;
2018-02-11 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Fe2 Te2'
_chemical_formula_weight         729.39

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'
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                   20.7280(14)
_cell_length_b                   7.4755(5)
_cell_length_c                   17.1801(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.440(2)
_cell_angle_gamma                90
_cell_volume                     2599.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      3.47
_cell_measurement_theta_max      27.49

_exptl_crystal_description       flake
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.329
_shelx_estimated_absorpt_T_min   0.287
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  6.178
_exptl_absorpt_correction_T_max  27.117
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14137
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.472
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             2951
_reflns_number_gt                2701
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0265P)²+2.1694P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2951
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0612
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.167
_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 0.13595(2) 0.89254(2) 0.10910(2) 0.05942(8) Uani 1 1 d . . . . .
Fe1 Fe 0.13332(2) 0.78579(5) 0.31549(2) 0.04556(10) Uani 1 1 d . . . . .
C1 C 0.13564(12) 0.7130(3) 0.20216(14) 0.0492(5) Uani 1 1 d . . . . .
C2 C 0.07819(12) 0.6428(3) 0.22406(15) 0.0497(5) Uani 1 1 d . . . . .
H2A H 0.0325 0.6689 0.1972 0.060 Uiso 1 1 d R U . . .
C3 C 0.09832(15) 0.5313(3) 0.29096(17) 0.0614(6) Uani 1 1 d . . . . .
H3A H 0.0689 0.4664 0.3188 0.074 Uiso 1 1 d R U . . .
C4 C 0.16816(16) 0.5317(4) 0.31156(18) 0.0700(8) Uani 1 1 d . . . . .
H4A H 0.1956 0.4671 0.3563 0.084 Uiso 1 1 d R U . . .
C5 C 0.19163(14) 0.6431(4) 0.25727(17) 0.0643(7) Uani 1 1 d . . . . .
H5A H 0.2381 0.6680 0.2575 0.077 Uiso 1 1 d R U . . .
C6 C 0.1342(3) 1.0564(5) 0.3217(2) 0.0926(13) Uani 1 1 d . . . . .
H6A H 0.1363 1.1385 0.2778 0.111 Uiso 1 1 d R U . . .
C7 C 0.07771(19) 0.9924(4) 0.34102(19) 0.0772(9) Uani 1 1 d . . . . .
H7A H 0.0324 1.0195 0.3131 0.093 Uiso 1 1 d R U . . .
C8 C 0.09490(19) 0.8812(4) 0.40647(19) 0.0727(9) Uani 1 1 d . . . . .
H8A H 0.0642 0.8164 0.4324 0.087 Uiso 1 1 d R U . . .
C9 C 0.1633(2) 0.8758(6) 0.4286(2) 0.0963(13) Uani 1 1 d . . . . .
H9A H 0.1895 0.8094 0.4736 0.116 Uiso 1 1 d R U . . .
C10 C 0.1869(2) 0.9899(7) 0.3740(3) 0.1095(17) Uani 1 1 d . . . . .
H10A H 0.2336 1.0136 0.3749 0.131 Uiso 1 1 d R U . . .
C11 C 0.12495(14) 0.6867(4) 0.01799(15) 0.0581(6) Uani 1 1 d . . . . .
H11A H 0.1278 0.7413 -0.0324 0.070 Uiso 1 1 calc R U . . .
H11B H 0.1610 0.6019 0.0321 0.070 Uiso 1 1 calc R U . . .
C12 C 0.06086(13) 0.5894(3) 0.00826(13) 0.0497(5) Uani 1 1 d . . . . .
C13 C 0.00411(14) 0.6548(3) -0.04223(14) 0.0537(5) Uani 1 1 d . . . . .
H13A H 0.0063 0.7595 -0.0708 0.064 Uiso 1 1 calc R U . . .
C14 C 0.05526(14) 0.4340(3) 0.05037(14) 0.0541(6) Uani 1 1 d . . . . .
H14A H 0.0924 0.3885 0.0849 0.065 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 C1 2.088(2) . ?
Te1 C11 2.172(3) . ?
Fe1 C10 2.022(4) . ?
Fe1 C9 2.023(3) . ?
Fe1 C6 2.026(4) . ?
Fe1 C5 2.030(3) . ?
Fe1 C8 2.030(3) . ?
Fe1 C7 2.031(3) . ?
Fe1 C1 2.032(2) . ?
Fe1 C2 2.035(2) . ?
Fe1 C4 2.038(3) . ?
Fe1 C3 2.047(3) . ?
C1 C2 1.424(3) . ?
C1 C5 1.429(4) . ?
C2 C3 1.408(4) . ?
C2 H2A 0.9799 . ?
C3 C4 1.414(4) . ?
C3 H3A 0.9801 . ?
C4 C5 1.413(4) . ?
C4 H4A 0.9799 . ?
C5 H5A 0.9801 . ?
C6 C10 1.351(7) . ?
C6 C7 1.370(6) . ?
C6 H6A 0.9800 . ?
C7 C8 1.382(5) . ?
C7 H7A 0.9800 . ?
C8 C9 1.386(6) . ?
C8 H8A 0.9801 . ?
C9 C10 1.430(6) . ?
C9 H9A 0.9801 . ?
C10 H10A 0.9801 . ?
C11 C12 1.492(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C14 1.387(3) . ?
C12 C13 1.391(4) . ?
C13 C14 1.379(4) 5_565 ?
C13 H13A 0.9300 . ?
C14 C13 1.379(4) 5_565 ?
C14 H14A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 C11 94.56(10) . . ?
C10 Fe1 C9 41.40(19) . . ?
C10 Fe1 C6 39.0(2) . . ?
C9 Fe1 C6 67.67(16) . . ?
C10 Fe1 C5 108.65(15) . . ?
C9 Fe1 C5 123.78(15) . . ?
C6 Fe1 C5 123.45(15) . . ?
C10 Fe1 C8 67.47(14) . . ?
C9 Fe1 C8 40.00(16) . . ?
C6 Fe1 C8 67.00(13) . . ?
C5 Fe1 C8 159.71(14) . . ?
C10 Fe1 C7 66.14(18) . . ?
C9 Fe1 C7 67.08(15) . . ?
C6 Fe1 C7 39.48(17) . . ?
C5 Fe1 C7 158.75(14) . . ?
C8 Fe1 C7 39.78(14) . . ?
C10 Fe1 C1 123.65(14) . . ?
C9 Fe1 C1 160.63(16) . . ?
C6 Fe1 C1 108.40(12) . . ?
C5 Fe1 C1 41.20(10) . . ?
C8 Fe1 C1 157.79(13) . . ?
C7 Fe1 C1 122.83(12) . . ?
C10 Fe1 C2 159.48(19) . . ?
C9 Fe1 C2 157.07(16) . . ?
C6 Fe1 C2 124.19(15) . . ?
C5 Fe1 C2 68.81(11) . . ?
C8 Fe1 C2 122.05(13) . . ?
C7 Fe1 C2 108.40(12) . . ?
C1 Fe1 C2 40.99(9) . . ?
C10 Fe1 C4 124.0(2) . . ?
C9 Fe1 C4 107.71(15) . . ?
C6 Fe1 C4 158.93(18) . . ?
C5 Fe1 C4 40.64(12) . . ?
C8 Fe1 C4 123.61(13) . . ?
C7 Fe1 C4 159.64(15) . . ?
C1 Fe1 C4 68.73(11) . . ?
C2 Fe1 C4 68.23(12) . . ?
C10 Fe1 C3 159.3(2) . . ?
C9 Fe1 C3 121.92(16) . . ?
C6 Fe1 C3 159.64(18) . . ?
C5 Fe1 C3 68.43(12) . . ?
C8 Fe1 C3 107.74(12) . . ?
C7 Fe1 C3 123.97(14) . . ?
C1 Fe1 C3 68.56(10) . . ?
C2 Fe1 C3 40.36(11) . . ?
C4 Fe1 C3 40.50(13) . . ?
C2 C1 C5 107.2(2) . . ?
C2 C1 Fe1 69.62(13) . . ?
C5 C1 Fe1 69.31(14) . . ?
C2 C1 Te1 125.43(18) . . ?
C5 C1 Te1 127.32(19) . . ?
Fe1 C1 Te1 124.49(12) . . ?
C3 C2 C1 108.4(2) . . ?
C3 C2 Fe1 70.28(16) . . ?
C1 C2 Fe1 69.39(14) . . ?
C3 C2 H2A 126.0 . . ?
C1 C2 H2A 125.5 . . ?
Fe1 C2 H2A 125.7 . . ?
C2 C3 C4 108.1(2) . . ?
C2 C3 Fe1 69.36(14) . . ?
C4 C3 Fe1 69.41(18) . . ?
C2 C3 H3A 125.8 . . ?
C4 C3 H3A 126.1 . . ?
Fe1 C3 H3A 126.1 . . ?
C5 C4 C3 108.4(2) . . ?
C5 C4 Fe1 69.36(17) . . ?
C3 C4 Fe1 70.09(16) . . ?
C5 C4 H4A 125.8 . . ?
C3 C4 H4A 125.8 . . ?
Fe1 C4 H4A 125.7 . . ?
C4 C5 C1 107.9(2) . . ?
C4 C5 Fe1 70.00(16) . . ?
C1 C5 Fe1 69.49(14) . . ?
C4 C5 H5A 126.0 . . ?
C1 C5 H5A 126.2 . . ?
Fe1 C5 H5A 126.0 . . ?
C10 C6 C7 108.7(3) . . ?
C10 C6 Fe1 70.4(3) . . ?
C7 C6 Fe1 70.47(19) . . ?
C10 C6 H6A 125.3 . . ?
C7 C6 H6A 125.9 . . ?
Fe1 C6 H6A 125.9 . . ?
C6 C7 C8 108.9(3) . . ?
C6 C7 Fe1 70.1(2) . . ?
C8 C7 Fe1 70.09(17) . . ?
C6 C7 H7A 126.1 . . ?
C8 C7 H7A 125.1 . . ?
Fe1 C7 H7A 125.5 . . ?
C7 C8 C9 108.0(3) . . ?
C7 C8 Fe1 70.12(17) . . ?
C9 C8 Fe1 69.71(19) . . ?
C7 C8 H8A 126.0 . . ?
C9 C8 H8A 125.9 . . ?
Fe1 C8 H8A 125.2 . . ?
C8 C9 C10 106.1(3) . . ?
C8 C9 Fe1 70.29(18) . . ?
C10 C9 Fe1 69.29(19) . . ?
C8 C9 H9A 126.2 . . ?
C10 C9 H9A 127.6 . . ?
Fe1 C9 H9A 126.4 . . ?
C6 C10 C9 108.3(3) . . ?
C6 C10 Fe1 70.6(2) . . ?
C9 C10 Fe1 69.3(2) . . ?
C6 C10 H10A 126.7 . . ?
C9 C10 H10A 125.1 . . ?
Fe1 C10 H10A 125.4 . . ?
C12 C11 Te1 112.26(16) . . ?
C12 C11 H11A 109.2 . . ?
Te1 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
Te1 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C14 C12 C13 117.7(2) . . ?
C14 C12 C11 121.5(2) . . ?
C13 C12 C11 120.8(2) . . ?
C14 C13 C12 120.7(2) 5_565 . ?
C14 C13 H13A 119.6 5_565 . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C12 121.6(2) 5_565 . ?
C13 C14 H14A 119.2 5_565 . ?
C12 C14 H14A 119.2 . . ?

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
C5 C1 C2 C3 -0.3(3) . . . . ?
Fe1 C1 C2 C3 -59.65(18) . . . . ?
Te1 C1 C2 C3 -178.13(17) . . . . ?
C5 C1 C2 Fe1 59.35(18) . . . . ?
Te1 C1 C2 Fe1 -118.49(18) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
Fe1 C2 C3 C4 -58.8(2) . . . . ?
C1 C2 C3 Fe1 59.10(17) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
Fe1 C3 C4 C5 -59.0(2) . . . . ?
C2 C3 C4 Fe1 58.75(18) . . . . ?
C3 C4 C5 C1 0.0(3) . . . . ?
Fe1 C4 C5 C1 -59.4(2) . . . . ?
C3 C4 C5 Fe1 59.4(2) . . . . ?
C2 C1 C5 C4 0.2(3) . . . . ?
Fe1 C1 C5 C4 59.7(2) . . . . ?
Te1 C1 C5 C4 177.9(2) . . . . ?
C2 C1 C5 Fe1 -59.55(17) . . . . ?
Te1 C1 C5 Fe1 118.24(19) . . . . ?
C10 C6 C7 C8 -0.7(4) . . . . ?
Fe1 C6 C7 C8 59.5(2) . . . . ?
C10 C6 C7 Fe1 -60.2(3) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
Fe1 C7 C8 C9 59.6(2) . . . . ?
C6 C7 C8 Fe1 -59.5(2) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
Fe1 C8 C9 C10 60.4(2) . . . . ?
C7 C8 C9 Fe1 -59.9(2) . . . . ?
C7 C6 C10 C9 1.0(4) . . . . ?
Fe1 C6 C10 C9 -59.3(3) . . . . ?
C7 C6 C10 Fe1 60.3(2) . . . . ?
C8 C9 C10 C6 -0.9(4) . . . . ?
Fe1 C9 C10 C6 60.1(3) . . . . ?
C8 C9 C10 Fe1 -61.0(2) . . . . ?
Te1 C11 C12 C14 -92.0(3) . . . . ?
Te1 C11 C12 C13 86.4(2) . . . . ?
C14 C12 C13 C14 -0.7(4) . . . 5_565 ?
C11 C12 C13 C14 -179.1(2) . . . 5_565 ?
C13 C12 C14 C13 0.7(4) . . . 5_565 ?
C11 C12 C14 C13 179.1(2) . . . 5_565 ?

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_lcac3-3
_database_code_depnum_ccdc_archive 'CCDC 1823308'
_audit_update_record             
;
2018-02-11 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Cu Fe2 I Te2'
_chemical_formula_weight         919.83

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'
Cu Cu 0.3201 1.2651 '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                   9.440(9)
_cell_length_b                   9.571(9)
_cell_length_c                   15.338(15)
_cell_angle_alpha                90.472(12)
_cell_angle_beta                 90.454(13)
_cell_angle_gamma                94.755(12)
_cell_volume                     1381(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6379
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      26.57

_exptl_crystal_description       flake
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.004
_shelx_estimated_absorpt_T_min   0.541
_shelx_estimated_absorpt_T_max   0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5410
_exptl_absorpt_correction_T_max  0.6903
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9705
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.135
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_full        25.005
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4803
_reflns_number_gt                4309
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0303P)²+0.8677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         4803
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0607
_refine_ls_wR_factor_gt          0.0593
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
I1 I 0.56558(3) -0.12204(3) 0.39811(2) 0.04936(9) Uani 1 1 d . . . . .
Te1 Te 0.46844(2) 0.31047(2) 0.38044(2) 0.03443(8) Uani 1 1 d . . . . .
Cu1 Cu 0.37662(5) 0.06082(5) 0.42809(3) 0.04613(13) Uani 1 1 d . . . . .
Fe1 Fe 0.52990(6) 0.31421(6) 0.14532(3) 0.03821(13) Uani 1 1 d . . . . .
C1 C 0.4292(4) 0.3790(4) 0.2531(2) 0.0357(8) Uani 1 1 d . . . . .
Te2 Te 0.11570(2) -0.01871(2) 0.39350(2) 0.03335(8) Uani 1 1 d . . . . .
Fe2 Fe 0.00031(6) -0.15003(6) 0.16572(3) 0.03864(14) Uani 1 1 d . . . . .
C2 C 0.3288(4) 0.3208(4) 0.1908(3) 0.0434(9) Uani 1 1 d . . . . .
H2A H 0.2593 0.2403 0.1994 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3470(5) 0.4026(5) 0.1129(3) 0.0534(11) Uani 1 1 d . . . . .
H3A H 0.2929 0.3866 0.0584 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4584(5) 0.5088(5) 0.1279(3) 0.0557(11) Uani 1 1 d . . . . .
H4A H 0.4950 0.5785 0.0854 0.067 Uiso 1 1 calc R U . . .
C5 C 0.5093(4) 0.4956(4) 0.2140(3) 0.0430(9) Uani 1 1 d . . . . .
H5A H 0.5867 0.5549 0.2419 0.052 Uiso 1 1 calc R U . . .
C6 C 0.5617(5) 0.1094(5) 0.1282(4) 0.0721(16) Uani 1 1 d . . . . .
H6A H 0.4947 0.0296 0.1431 0.087 Uiso 1 1 calc R U . . .
C7 C 0.5691(6) 0.1782(7) 0.0477(4) 0.0833(18) Uani 1 1 d . . . . .
H7A H 0.5075 0.1553 -0.0030 0.100 Uiso 1 1 calc R U . . .
C8 C 0.6796(5) 0.2866(6) 0.0523(3) 0.0616(13) Uani 1 1 d . . . . .
H8A H 0.7083 0.3521 0.0058 0.074 Uiso 1 1 calc R U . . .
C9 C 0.7407(4) 0.2836(5) 0.1359(3) 0.0536(11) Uani 1 1 d . . . . .
H9A H 0.8194 0.3480 0.1578 0.064 Uiso 1 1 calc R U . . .
C10 C 0.6690(5) 0.1744(5) 0.1837(3) 0.0565(12) Uani 1 1 d . . . . .
H10A H 0.6898 0.1481 0.2438 0.068 Uiso 1 1 calc R U . . .
C11 C 0.1140(4) -0.0243(4) 0.2559(2) 0.0347(8) Uani 1 1 d . . . . .
C12 C 0.0224(4) 0.0545(4) 0.2059(3) 0.0442(9) Uani 1 1 d . . . . .
H12A H -0.0537 0.1072 0.2292 0.053 Uiso 1 1 calc R U . . .
C13 C 0.0587(5) 0.0448(5) 0.1167(3) 0.0528(11) Uani 1 1 d . . . . .
H13A H 0.0133 0.0898 0.0678 0.063 Uiso 1 1 calc R U . . .
C14 C 0.1725(5) -0.0422(5) 0.1112(3) 0.0527(11) Uani 1 1 d . . . . .
H14A H 0.2194 -0.0685 0.0574 0.063 Uiso 1 1 calc R U . . .
C15 C 0.2077(4) -0.0858(4) 0.1971(3) 0.0463(10) Uani 1 1 d . . . . .
H15A H 0.2825 -0.1465 0.2126 0.056 Uiso 1 1 calc R U . . .
C16 C -0.1217(7) -0.3108(6) 0.2232(3) 0.0777(18) Uani 1 1 d . . . . .
H16A H -0.1251 -0.3302 0.2858 0.093 Uiso 1 1 calc R U . . .
C17 C -0.2081(5) -0.2228(6) 0.1787(4) 0.0721(15) Uani 1 1 d . . . . .
H17A H -0.2834 -0.1714 0.2042 0.087 Uiso 1 1 calc R U . . .
C18 C -0.1692(5) -0.2235(6) 0.0902(3) 0.0634(13) Uani 1 1 d . . . . .
H18A H -0.2127 -0.1726 0.0432 0.076 Uiso 1 1 calc R U . . .
C19 C -0.0589(6) -0.3094(5) 0.0815(3) 0.0688(14) Uani 1 1 d . . . . .
H19A H -0.0109 -0.3289 0.0268 0.083 Uiso 1 1 calc R U . . .
C20 C -0.0269(6) -0.3645(5) 0.1636(4) 0.0734(15) Uani 1 1 d . . . . .
H20A H 0.0454 -0.4294 0.1763 0.088 Uiso 1 1 calc R U . . .
C21 C 0.3196(4) 0.4422(4) 0.4426(3) 0.0405(9) Uani 1 1 d . . . . .
H21A H 0.3451 0.4529 0.5038 0.049 Uiso 1 1 calc R U . . .
H21B H 0.3306 0.5345 0.4166 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1665(4) 0.3881(4) 0.4358(2) 0.0317(7) Uani 1 1 d . . . . .
C23 C 0.0957(4) 0.3345(4) 0.5091(2) 0.0328(8) Uani 1 1 d . . . . .
H23A H 0.1465 0.3272 0.5609 0.039 Uiso 1 1 calc R U . . .
C24 C -0.0492(4) 0.2914(3) 0.5073(2) 0.0333(8) Uani 1 1 d . . . . .
C25 C -0.1213(4) 0.2997(4) 0.4287(3) 0.0437(9) Uani 1 1 d . . . . .
H25A H -0.2176 0.2702 0.4252 0.052 Uiso 1 1 calc R U . . .
C26 C -0.0510(5) 0.3517(5) 0.3550(3) 0.0491(10) Uani 1 1 d . . . . .
H26A H -0.1008 0.3562 0.3027 0.059 Uiso 1 1 calc R U . . .
C27 C 0.0915(4) 0.3968(4) 0.3583(2) 0.0411(9) Uani 1 1 d . . . . .
H27A H 0.1371 0.4329 0.3088 0.049 Uiso 1 1 calc R U . . .
C28 C 0.1264(4) -0.2427(4) 0.4125(3) 0.0439(9) Uani 1 1 d . . . . .
H28A H 0.0850 -0.2934 0.3622 0.066 Uiso 1 1 calc R U . . .
H28B H 0.2252 -0.2630 0.4173 0.066 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
I1 Cu1 2.6408(18) . ?
I1 Cu1 2.765(3) 2_656 ?
Te1 C1 2.106(4) . ?
Te1 C21 2.183(4) . ?
Te1 Cu1 2.586(2) . ?
Cu1 Te2 2.567(2) . ?
Cu1 I1 2.765(3) 2_656 ?
Fe1 C6 2.023(5) . ?
Fe1 C1 2.031(4) . ?
Fe1 C2 2.033(4) . ?
Fe1 C7 2.032(5) . ?
Fe1 C10 2.038(4) . ?
Fe1 C9 2.042(5) . ?
Fe1 C3 2.044(5) . ?
Fe1 C8 2.047(4) . ?
Fe1 C5 2.048(4) . ?
Fe1 C4 2.051(5) . ?
C1 C2 1.418(5) . ?
C1 C5 1.433(5) . ?
Te2 C11 2.110(4) . ?
Te2 C28 2.176(4) . ?
Fe2 C19 2.031(5) . ?
Fe2 C18 2.041(5) . ?
Fe2 C14 2.041(4) . ?
Fe2 C12 2.041(4) . ?
Fe2 C17 2.044(5) . ?
Fe2 C20 2.047(5) . ?
Fe2 C13 2.051(4) . ?
Fe2 C15 2.055(4) . ?
Fe2 C16 2.053(5) . ?
Fe2 C11 2.061(4) . ?
C2 C3 1.438(6) . ?
C2 H2A 0.9800 . ?
C3 C4 1.416(6) . ?
C3 H3A 0.9800 . ?
C4 C5 1.413(6) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C7 1.403(8) . ?
C6 C10 1.419(7) . ?
C6 H6A 0.9800 . ?
C7 C8 1.410(8) . ?
C7 H7A 0.9800 . ?
C8 C9 1.402(7) . ?
C8 H8A 0.9800 . ?
C9 C10 1.412(6) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9800 . ?
C11 C12 1.419(5) . ?
C11 C15 1.426(5) . ?
C12 C13 1.417(6) . ?
C12 H12A 0.9800 . ?
C13 C14 1.416(7) . ?
C13 H13A 0.9800 . ?
C14 C15 1.429(6) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9800 . ?
C16 C17 1.398(8) . ?
C16 C20 1.408(8) . ?
C16 H16A 0.9800 . ?
C17 C18 1.409(7) . ?
C17 H17A 0.9800 . ?
C18 C19 1.386(8) . ?
C18 H18A 0.9800 . ?
C19 C20 1.409(7) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?
C21 C22 1.497(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.385(5) . ?
C22 C23 1.393(5) . ?
C23 C24 1.396(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.386(5) . ?
C24 C28 1.493(5) 2_556 ?
C25 C26 1.391(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.379(6) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C24 1.493(5) 2_556 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

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
Cu1 I1 Cu1 79.90(3) . 2_656 ?
C1 Te1 C21 95.03(16) . . ?
C1 Te1 Cu1 120.38(10) . . ?
C21 Te1 Cu1 102.89(12) . . ?
Te2 Cu1 Te1 117.13(3) . . ?
Te2 Cu1 I1 116.97(6) . . ?
Te1 Cu1 I1 111.61(6) . . ?
Te2 Cu1 I1 114.79(2) . 2_656 ?
Te1 Cu1 I1 92.32(4) . 2_656 ?
I1 Cu1 I1 100.10(3) . 2_656 ?
C6 Fe1 C1 120.5(2) . . ?
C6 Fe1 C2 106.67(19) . . ?
C1 Fe1 C2 40.85(15) . . ?
C6 Fe1 C7 40.5(2) . . ?
C1 Fe1 C7 155.2(2) . . ?
C2 Fe1 C7 119.8(2) . . ?
C6 Fe1 C10 40.9(2) . . ?
C1 Fe1 C10 107.94(18) . . ?
C2 Fe1 C10 124.96(18) . . ?
C7 Fe1 C10 68.3(2) . . ?
C6 Fe1 C9 68.1(2) . . ?
C1 Fe1 C9 126.41(17) . . ?
C2 Fe1 C9 162.82(17) . . ?
C7 Fe1 C9 67.7(2) . . ?
C10 Fe1 C9 40.51(18) . . ?
C6 Fe1 C3 124.7(2) . . ?
C1 Fe1 C3 68.69(17) . . ?
C2 Fe1 C3 41.29(18) . . ?
C7 Fe1 C3 107.1(2) . . ?
C10 Fe1 C3 162.42(19) . . ?
C9 Fe1 C3 155.13(19) . . ?
C6 Fe1 C8 68.2(2) . . ?
C1 Fe1 C8 163.05(19) . . ?
C2 Fe1 C8 154.94(18) . . ?
C7 Fe1 C8 40.4(2) . . ?
C10 Fe1 C8 68.2(2) . . ?
C9 Fe1 C8 40.11(18) . . ?
C3 Fe1 C8 120.06(19) . . ?
C6 Fe1 C5 156.4(2) . . ?
C1 Fe1 C5 41.13(15) . . ?
C2 Fe1 C5 68.98(16) . . ?
C7 Fe1 C5 162.0(2) . . ?
C10 Fe1 C5 121.4(2) . . ?
C9 Fe1 C5 108.86(18) . . ?
C3 Fe1 C5 68.18(18) . . ?
C8 Fe1 C5 125.6(2) . . ?
C6 Fe1 C4 161.7(2) . . ?
C1 Fe1 C4 68.63(17) . . ?
C2 Fe1 C4 68.97(18) . . ?
C7 Fe1 C4 125.0(2) . . ?
C10 Fe1 C4 156.0(2) . . ?
C9 Fe1 C4 121.16(19) . . ?
C3 Fe1 C4 40.46(18) . . ?
C8 Fe1 C4 107.8(2) . . ?
C5 Fe1 C4 40.33(17) . . ?
C2 C1 C5 108.3(3) . . ?
C2 C1 Fe1 69.7(2) . . ?
C5 C1 Fe1 70.1(2) . . ?
C2 C1 Te1 128.6(3) . . ?
C5 C1 Te1 123.0(3) . . ?
Fe1 C1 Te1 124.25(19) . . ?
C11 Te2 C28 96.74(15) . . ?
C11 Te2 Cu1 102.08(10) . . ?
C28 Te2 Cu1 98.18(12) . . ?
C19 Fe2 C18 39.8(2) . . ?
C19 Fe2 C14 105.9(2) . . ?
C18 Fe2 C14 120.6(2) . . ?
C19 Fe2 C12 154.7(2) . . ?
C18 Fe2 C12 120.6(2) . . ?
C14 Fe2 C12 67.93(18) . . ?
C19 Fe2 C17 67.3(2) . . ?
C18 Fe2 C17 40.4(2) . . ?
C14 Fe2 C17 157.2(2) . . ?
C12 Fe2 C17 108.3(2) . . ?
C19 Fe2 C20 40.4(2) . . ?
C18 Fe2 C20 67.8(2) . . ?
C14 Fe2 C20 122.2(2) . . ?
C12 Fe2 C20 163.3(2) . . ?
C17 Fe2 C20 67.8(2) . . ?
C19 Fe2 C13 118.9(2) . . ?
C18 Fe2 C13 104.3(2) . . ?
C14 Fe2 C13 40.49(18) . . ?
C12 Fe2 C13 40.52(17) . . ?
C17 Fe2 C13 121.9(2) . . ?
C20 Fe2 C13 155.6(2) . . ?
C19 Fe2 C15 124.2(2) . . ?
C18 Fe2 C15 158.15(19) . . ?
C14 Fe2 C15 40.85(18) . . ?
C12 Fe2 C15 68.20(17) . . ?
C17 Fe2 C15 160.7(2) . . ?
C20 Fe2 C15 109.8(2) . . ?
C13 Fe2 C15 68.59(18) . . ?
C19 Fe2 C16 67.1(2) . . ?
C18 Fe2 C16 67.2(2) . . ?
C14 Fe2 C16 159.6(3) . . ?
C12 Fe2 C16 126.6(2) . . ?
C17 Fe2 C16 39.9(2) . . ?
C20 Fe2 C16 40.2(2) . . ?
C13 Fe2 C16 159.8(3) . . ?
C15 Fe2 C16 125.9(2) . . ?
C19 Fe2 C11 162.2(2) . . ?
C18 Fe2 C11 157.8(2) . . ?
C14 Fe2 C11 68.19(16) . . ?
C12 Fe2 C11 40.47(15) . . ?
C17 Fe2 C11 124.58(19) . . ?
C20 Fe2 C11 127.28(19) . . ?
C13 Fe2 C11 68.34(17) . . ?
C15 Fe2 C11 40.54(15) . . ?
C16 Fe2 C11 112.25(18) . . ?
C1 C2 C3 107.2(4) . . ?
C1 C2 Fe1 69.5(2) . . ?
C3 C2 Fe1 69.8(2) . . ?
C1 C2 H2A 126.4 . . ?
C3 C2 H2A 126.4 . . ?
Fe1 C2 H2A 126.4 . . ?
C4 C3 C2 108.3(4) . . ?
C4 C3 Fe1 70.0(3) . . ?
C2 C3 Fe1 69.0(2) . . ?
C4 C3 H3A 125.9 . . ?
C2 C3 H3A 125.9 . . ?
Fe1 C3 H3A 125.9 . . ?
C5 C4 C3 108.3(4) . . ?
C5 C4 Fe1 69.7(2) . . ?
C3 C4 Fe1 69.5(3) . . ?
C5 C4 H4A 125.8 . . ?
C3 C4 H4A 125.8 . . ?
Fe1 C4 H4A 125.8 . . ?
C4 C5 C1 107.9(4) . . ?
C4 C5 Fe1 70.0(2) . . ?
C1 C5 Fe1 68.8(2) . . ?
C4 C5 H5A 126.0 . . ?
C1 C5 H5A 126.0 . . ?
Fe1 C5 H5A 126.0 . . ?
C7 C6 C10 108.1(5) . . ?
C7 C6 Fe1 70.1(3) . . ?
C10 C6 Fe1 70.1(3) . . ?
C7 C6 H6A 125.9 . . ?
C10 C6 H6A 125.9 . . ?
Fe1 C6 H6A 125.9 . . ?
C6 C7 C8 108.4(5) . . ?
C6 C7 Fe1 69.4(3) . . ?
C8 C7 Fe1 70.3(3) . . ?
C6 C7 H7A 125.8 . . ?
C8 C7 H7A 125.8 . . ?
Fe1 C7 H7A 125.8 . . ?
C9 C8 C7 107.5(5) . . ?
C9 C8 Fe1 69.8(3) . . ?
C7 C8 Fe1 69.2(3) . . ?
C9 C8 H8A 126.2 . . ?
C7 C8 H8A 126.2 . . ?
Fe1 C8 H8A 126.2 . . ?
C8 C9 C10 108.9(4) . . ?
C8 C9 Fe1 70.1(3) . . ?
C10 C9 Fe1 69.6(2) . . ?
C8 C9 H9A 125.5 . . ?
C10 C9 H9A 125.5 . . ?
Fe1 C9 H9A 125.5 . . ?
C6 C10 C9 107.0(5) . . ?
C6 C10 Fe1 69.0(3) . . ?
C9 C10 Fe1 69.9(3) . . ?
C6 C10 H10A 126.5 . . ?
C9 C10 H10A 126.5 . . ?
Fe1 C10 H10A 126.5 . . ?
C12 C11 C15 107.6(3) . . ?
C12 C11 Fe2 69.0(2) . . ?
C15 C11 Fe2 69.5(2) . . ?
C12 C11 Te2 122.1(3) . . ?
C15 C11 Te2 129.9(3) . . ?
Fe2 C11 Te2 132.79(18) . . ?
C13 C12 C11 109.1(4) . . ?
C13 C12 Fe2 70.1(2) . . ?
C11 C12 Fe2 70.5(2) . . ?
C13 C12 H12A 125.5 . . ?
C11 C12 H12A 125.5 . . ?
Fe2 C12 H12A 125.5 . . ?
C12 C13 C14 107.2(4) . . ?
C12 C13 Fe2 69.4(2) . . ?
C14 C13 Fe2 69.4(2) . . ?
C12 C13 H13A 126.4 . . ?
C14 C13 H13A 126.4 . . ?
Fe2 C13 H13A 126.4 . . ?
C13 C14 C15 108.8(4) . . ?
C13 C14 Fe2 70.1(2) . . ?
C15 C14 Fe2 70.1(2) . . ?
C13 C14 H14A 125.6 . . ?
C15 C14 H14A 125.6 . . ?
Fe2 C14 H14A 125.6 . . ?
C11 C15 C14 107.3(4) . . ?
C11 C15 Fe2 70.0(2) . . ?
C14 C15 Fe2 69.0(2) . . ?
C11 C15 H15A 126.4 . . ?
C14 C15 H15A 126.4 . . ?
Fe2 C15 H15A 126.4 . . ?
C17 C16 C20 108.8(5) . . ?
C17 C16 Fe2 69.7(3) . . ?
C20 C16 Fe2 69.7(3) . . ?
C17 C16 H16A 125.6 . . ?
C20 C16 H16A 125.6 . . ?
Fe2 C16 H16A 125.6 . . ?
C16 C17 C18 107.7(5) . . ?
C16 C17 Fe2 70.4(3) . . ?
C18 C17 Fe2 69.7(3) . . ?
C16 C17 H17A 126.2 . . ?
C18 C17 H17A 126.2 . . ?
Fe2 C17 H17A 126.2 . . ?
C19 C18 C17 107.8(5) . . ?
C19 C18 Fe2 69.7(3) . . ?
C17 C18 Fe2 69.9(3) . . ?
C19 C18 H18A 126.1 . . ?
C17 C18 H18A 126.1 . . ?
Fe2 C18 H18A 126.1 . . ?
C18 C19 C20 109.2(5) . . ?
C18 C19 Fe2 70.5(3) . . ?
C20 C19 Fe2 70.4(3) . . ?
C18 C19 H19A 125.4 . . ?
C20 C19 H19A 125.4 . . ?
Fe2 C19 H19A 125.4 . . ?
C16 C20 C19 106.5(5) . . ?
C16 C20 Fe2 70.1(3) . . ?
C19 C20 Fe2 69.2(3) . . ?
C16 C20 H20A 126.7 . . ?
C19 C20 H20A 126.7 . . ?
Fe2 C20 H20A 126.7 . . ?
C22 C21 Te1 115.0(2) . . ?
C22 C21 H21A 108.5 . . ?
Te1 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
Te1 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C27 C22 C23 119.1(3) . . ?
C27 C22 C21 120.9(3) . . ?
C23 C22 C21 120.0(3) . . ?
C22 C23 C24 122.0(3) . . ?
C22 C23 H23A 119.0 . . ?
C24 C23 H23A 119.0 . . ?
C25 C24 C23 117.8(3) . . ?
C25 C24 C28 120.5(4) . 2_556 ?
C23 C24 C28 121.7(3) . 2_556 ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C26 C27 C22 119.6(4) . . ?
C26 C27 H27A 120.2 . . ?
C22 C27 H27A 120.2 . . ?
C24 C28 Te2 111.3(2) 2_556 . ?
C24 C28 H28A 109.4 2_556 . ?
Te2 C28 H28A 109.4 . . ?
C24 C28 H28B 109.4 2_556 . ?
Te2 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?

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
C5 C1 C2 C3 -0.2(4) . . . . ?
Fe1 C1 C2 C3 -59.8(3) . . . . ?
Te1 C1 C2 C3 -178.0(3) . . . . ?
C5 C1 C2 Fe1 59.6(3) . . . . ?
Te1 C1 C2 Fe1 -118.2(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
Fe1 C2 C3 C4 -59.2(3) . . . . ?
C1 C2 C3 Fe1 59.6(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
Fe1 C3 C4 C5 -59.1(3) . . . . ?
C2 C3 C4 Fe1 58.5(3) . . . . ?
C3 C4 C5 C1 0.4(5) . . . . ?
Fe1 C4 C5 C1 -58.5(3) . . . . ?
C3 C4 C5 Fe1 59.0(3) . . . . ?
C2 C1 C5 C4 -0.1(5) . . . . ?
Fe1 C1 C5 C4 59.2(3) . . . . ?
Te1 C1 C5 C4 177.8(3) . . . . ?
C2 C1 C5 Fe1 -59.4(3) . . . . ?
Te1 C1 C5 Fe1 118.6(3) . . . . ?
C10 C6 C7 C8 -0.3(6) . . . . ?
Fe1 C6 C7 C8 59.7(4) . . . . ?
C10 C6 C7 Fe1 -60.1(3) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
Fe1 C7 C8 C9 59.5(3) . . . . ?
C6 C7 C8 Fe1 -59.1(3) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
Fe1 C8 C9 C10 59.0(3) . . . . ?
C7 C8 C9 Fe1 -59.1(3) . . . . ?
C7 C6 C10 C9 0.2(5) . . . . ?
Fe1 C6 C10 C9 -59.8(3) . . . . ?
C7 C6 C10 Fe1 60.1(3) . . . . ?
C8 C9 C10 C6 0.0(5) . . . . ?
Fe1 C9 C10 C6 59.2(3) . . . . ?
C8 C9 C10 Fe1 -59.3(3) . . . . ?
C15 C11 C12 C13 -0.8(4) . . . . ?
Fe2 C11 C12 C13 -59.7(3) . . . . ?
Te2 C11 C12 C13 172.1(3) . . . . ?
C15 C11 C12 Fe2 59.0(3) . . . . ?
Te2 C11 C12 Fe2 -128.2(2) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
Fe2 C12 C13 C14 -59.3(3) . . . . ?
C11 C12 C13 Fe2 60.0(3) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
Fe2 C13 C14 C15 -59.7(3) . . . . ?
C12 C13 C14 Fe2 59.3(3) . . . . ?
C12 C11 C15 C14 0.5(4) . . . . ?
Fe2 C11 C15 C14 59.2(3) . . . . ?
Te2 C11 C15 C14 -171.6(3) . . . . ?
C12 C11 C15 Fe2 -58.7(3) . . . . ?
Te2 C11 C15 Fe2 129.2(3) . . . . ?
C13 C14 C15 C11 -0.1(4) . . . . ?
Fe2 C14 C15 C11 -59.8(3) . . . . ?
C13 C14 C15 Fe2 59.7(3) . . . . ?
C20 C16 C17 C18 1.1(5) . . . . ?
Fe2 C16 C17 C18 60.0(3) . . . . ?
C20 C16 C17 Fe2 -58.9(3) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
Fe2 C17 C18 C19 59.6(3) . . . . ?
C16 C17 C18 Fe2 -60.5(3) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
Fe2 C18 C19 C20 60.0(3) . . . . ?
C17 C18 C19 Fe2 -59.8(3) . . . . ?
C17 C16 C20 C19 -1.0(5) . . . . ?
Fe2 C16 C20 C19 -59.9(3) . . . . ?
C17 C16 C20 Fe2 58.9(3) . . . . ?
C18 C19 C20 C16 0.5(5) . . . . ?
Fe2 C19 C20 C16 60.5(3) . . . . ?
C18 C19 C20 Fe2 -60.0(3) . . . . ?
Te1 C21 C22 C27 -75.2(4) . . . . ?
Te1 C21 C22 C23 108.1(3) . . . . ?
C27 C22 C23 C24 -1.0(5) . . . . ?
C21 C22 C23 C24 175.7(3) . . . . ?
C22 C23 C24 C25 1.8(5) . . . . ?
C22 C23 C24 C28 -176.0(3) . . . 2_556 ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C28 C24 C25 C26 176.7(3) 2_556 . . . ?
C24 C25 C26 C27 -0.3(6) . . . . ?
C25 C26 C27 C22 1.1(6) . . . . ?
C23 C22 C27 C26 -0.4(5) . . . . ?
C21 C22 C27 C26 -177.2(3) . . . . ?

_refine_diff_density_max         1.055
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_jwc23
_database_code_depnum_ccdc_archive 'CCDC 1823306'
_audit_update_record             
;
2018-02-11 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Br Cu Fe2 Te2'
_chemical_formula_weight         872.84

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3650(6)
_cell_length_b                   10.8200(5)
_cell_length_c                   20.1765(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.3880(10)
_cell_angle_gamma                90
_cell_volume                     2699.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.5014
_cell_measurement_theta_max      27.3158

_exptl_crystal_description       flake
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.456
_shelx_estimated_absorpt_T_min   0.516
_shelx_estimated_absorpt_T_max   0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5155
_exptl_absorpt_correction_T_max  0.5373
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20868
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.136
_diffrn_reflns_theta_max         27.356
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6077
_reflns_number_gt                4689
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0480P)²+4.1351P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         6077
_refine_ls_number_parameters     307
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.073
_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 0.85773(3) 0.23111(3) 0.09627(2) 0.03897(10) Uani 1 1 d . . . . .
Br1 Br 1.13424(4) 0.05216(5) 0.05357(3) 0.04656(14) Uani 1 1 d . . . . .
Cu1 Cu 0.95958(5) 0.12605(6) 0.00228(3) 0.04739(17) Uani 1 1 d . . . . .
Fe1 Fe 0.56248(6) 0.21757(7) 0.07587(4) 0.04240(18) Uani 1 1 d . . . . .
C1 C 0.7063(4) 0.1446(5) 0.1063(2) 0.0446(12) Uani 1 1 d . . . . .
Te2 Te 1.03455(3) 0.23114(3) -0.10315(2) 0.04143(10) Uani 1 1 d . . . . .
Fe2 Fe 0.81432(6) 0.40488(8) -0.16916(4) 0.0551(2) Uani 1 1 d . . . . .
C2 C 0.6347(4) 0.1607(7) 0.1606(3) 0.0610(17) Uani 1 1 d . . . . .
H2A H 0.6481 0.2109 0.2002 0.073 Uiso 1 1 calc R U . . .
C3 C 0.5420(5) 0.0881(7) 0.1475(3) 0.073(2) Uani 1 1 d . . . . .
H3A H 0.4788 0.0810 0.1763 0.087 Uiso 1 1 calc R U . . .
C4 C 0.5537(5) 0.0300(6) 0.0853(4) 0.0628(16) Uani 1 1 d . . . . .
H4A H 0.5004 -0.0239 0.0637 0.075 Uiso 1 1 calc R U . . .
C5 C 0.6551(4) 0.0635(5) 0.0594(3) 0.0506(13) Uani 1 1 d . . . . .
H5A H 0.6847 0.0373 0.0167 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5797(6) 0.3664(7) 0.0151(5) 0.086(2) Uani 1 1 d . . . . .
H6A H 0.6464 0.3935 -0.0065 0.103 Uiso 1 1 calc R U . . .
C7 C 0.5034(9) 0.2874(7) -0.0106(4) 0.085(2) Uani 1 1 d . . . . .
H7A H 0.5072 0.2467 -0.0539 0.102 Uiso 1 1 calc R U . . .
C8 C 0.4219(6) 0.2733(8) 0.0340(5) 0.087(3) Uani 1 1 d . . . . .
H8A H 0.3567 0.2229 0.0280 0.104 Uiso 1 1 calc R U . . .
C9 C 0.4456(7) 0.3455(8) 0.0872(4) 0.089(2) Uani 1 1 d . . . . .
H9A H 0.4001 0.3539 0.1266 0.107 Uiso 1 1 calc R U . . .
C10 C 0.5424(8) 0.4033(7) 0.0784(5) 0.095(3) Uani 1 1 d . . . . .
H10A H 0.5775 0.4615 0.1089 0.114 Uiso 1 1 calc R U . . .
C11 C 0.9576(4) 0.3993(5) -0.1205(2) 0.0420(11) Uani 1 1 d . . . . .
C12 C 0.9674(5) 0.4709(6) -0.1793(3) 0.0546(14) Uani 1 1 d . . . . .
H12A H 1.0163 0.4544 -0.2163 0.066 Uiso 1 1 calc R U . . .
C13 C 0.8945(6) 0.5695(6) -0.1745(4) 0.078(2) Uani 1 1 d . . . . .
H13A H 0.8827 0.6334 -0.2083 0.094 Uiso 1 1 calc R U . . .
C14 C 0.8411(6) 0.5616(7) -0.1144(5) 0.085(2) Uani 1 1 d . . . . .
H14A H 0.7853 0.6186 -0.0987 0.103 Uiso 1 1 calc R U . . .
C15 C 0.8792(5) 0.4555(6) -0.0800(3) 0.0648(17) Uani 1 1 d . . . . .
H15A H 0.8559 0.4272 -0.0362 0.078 Uiso 1 1 calc R U . . .
C16 C 0.7539(10) 0.3504(15) -0.2571(5) 0.131(4) Uani 1 1 d . U . . .
H16A H 0.7825 0.3756 -0.3002 0.157 Uiso 1 1 calc R U . . .
C17 C 0.6763(8) 0.4070(10) -0.2259(6) 0.112(3) Uani 1 1 d . . . . .
H17A H 0.6385 0.4813 -0.2415 0.134 Uiso 1 1 calc R U . . .
C18 C 0.6580(6) 0.3496(10) -0.1702(5) 0.103(3) Uani 1 1 d . U . . .
H18A H 0.6039 0.3751 -0.1377 0.124 Uiso 1 1 calc R U . . .
C19 C 0.7263(10) 0.2494(9) -0.1626(6) 0.125(4) Uani 1 1 d . U . . .
H19A H 0.7268 0.1883 -0.1267 0.150 Uiso 1 1 calc R U . . .
C20 C 0.7905(9) 0.2499(12) -0.2209(9) 0.148(5) Uani 1 1 d . U . . .
H20A H 0.8449 0.1889 -0.2341 0.178 Uiso 1 1 calc R U . . .
C21 C 0.9359(4) 0.1342(5) 0.1783(2) 0.0444(12) Uani 1 1 d . . . . .
H21A H 0.9416 0.0471 0.1674 0.067 Uiso 1 1 calc R U . . .
H21B H 1.0086 0.1663 0.1842 0.067 Uiso 1 1 calc R U . . .
C22 C 1.1911(4) 0.3105(6) -0.0797(3) 0.0542(14) Uani 1 1 d . . . . .
H22A H 1.1812 0.3900 -0.0583 0.081 Uiso 1 1 calc R U . . .
H22B H 1.2294 0.2568 -0.0490 0.081 Uiso 1 1 calc R U . . .
C23 C 1.2567(4) 0.3269(5) -0.1411(2) 0.0372(10) Uani 1 1 d . . . . .
C24 C 1.3182(4) 0.2306(5) -0.1659(3) 0.0461(12) Uani 1 1 d . . . . .
H24A H 1.3201 0.1557 -0.1434 0.055 Uiso 1 1 calc R U . . .
C25 C 0.8760(4) 0.2564(5) 0.2772(3) 0.0445(12) Uani 1 1 d . . . . .
H25A H 0.9168 0.3227 0.2620 0.053 Uiso 1 1 calc R U . . .
C26 C 0.8755(4) 0.1478(5) 0.2418(2) 0.0367(10) Uani 1 1 d . . . . .
C27 C 0.8160(4) 0.0503(5) 0.2664(2) 0.0417(11) Uani 1 1 d . . . . .
H27A H 0.8152 -0.0248 0.2441 0.050 Uiso 1 1 calc R U . . .
C28 C 1.2577(4) 0.4363(5) -0.1760(3) 0.0445(12) Uani 1 1 d . . . . .
H28A H 1.2179 0.5030 -0.1603 0.053 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 C1 2.104(5) . ?
Te1 C21 2.180(5) . ?
Te1 Cu1 2.5509(7) . ?
Br1 Cu1 2.5133(9) 3_755 ?
Br1 Cu1 2.5187(8) . ?
Cu1 Br1 2.5133(9) 3_755 ?
Cu1 Te2 2.5892(7) . ?
Cu1 Cu1 2.9069(14) 3_755 ?
Fe1 C9 2.015(7) . ?
Fe1 C2 2.019(5) . ?
Fe1 C8 2.020(6) . ?
Fe1 C10 2.026(7) . ?
Fe1 C3 2.029(6) . ?
Fe1 C7 2.033(6) . ?
Fe1 C6 2.036(7) . ?
Fe1 C1 2.037(5) . ?
Fe1 C4 2.041(6) . ?
Fe1 C5 2.051(5) . ?
C1 C2 1.424(7) . ?
C1 C5 1.435(8) . ?
Te2 C11 2.082(5) . ?
Te2 C22 2.167(5) . ?
Fe2 C20 1.997(9) . ?
Fe2 C16 2.009(9) . ?
Fe2 C19 2.009(8) . ?
Fe2 C11 2.021(5) . ?
Fe2 C18 2.024(7) . ?
Fe2 C12 2.035(6) . ?
Fe2 C15 2.039(6) . ?
Fe2 C13 2.042(7) . ?
Fe2 C17 2.049(7) . ?
Fe2 C14 2.050(7) . ?
C2 C3 1.414(9) . ?
C2 H2A 0.9800 . ?
C3 C4 1.412(10) . ?
C3 H3A 0.9800 . ?
C4 C5 1.408(8) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C7 1.373(11) . ?
C6 C10 1.419(12) . ?
C6 H6A 0.9800 . ?
C7 C8 1.364(12) . ?
C7 H7A 0.9800 . ?
C8 C9 1.359(12) . ?
C8 H8A 0.9800 . ?
C9 C10 1.363(12) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9800 . ?
C11 C15 1.410(8) . ?
C11 C12 1.424(7) . ?
C12 C13 1.401(9) . ?
C12 H12A 0.9800 . ?
C13 C14 1.388(11) . ?
C13 H13A 0.9800 . ?
C14 C15 1.420(10) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9800 . ?
C16 C17 1.304(15) . ?
C16 C20 1.384(18) . ?
C16 H16A 0.9800 . ?
C17 C18 1.305(12) . ?
C17 H17A 0.9800 . ?
C18 C19 1.382(14) . ?
C18 H18A 0.9800 . ?
C19 C20 1.425(17) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?
C21 C26 1.496(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.495(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.378(7) . ?
C23 C24 1.386(7) . ?
C24 C25 1.362(7) 4_665 ?
C24 H24A 0.9300 . ?
C25 C24 1.362(7) 4_566 ?
C25 C26 1.376(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.380(7) . ?
C27 C28 1.379(7) 4_566 ?
C27 H27A 0.9300 . ?
C28 C27 1.379(7) 4_665 ?
C28 H28A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 C21 96.0(2) . . ?
C1 Te1 Cu1 108.50(14) . . ?
C21 Te1 Cu1 97.54(13) . . ?
Cu1 Br1 Cu1 70.57(3) 3_755 . ?
Br1 Cu1 Br1 109.43(3) 3_755 . ?
Br1 Cu1 Te1 116.52(3) 3_755 . ?
Br1 Cu1 Te1 105.20(3) . . ?
Br1 Cu1 Te2 97.77(3) 3_755 . ?
Br1 Cu1 Te2 99.57(3) . . ?
Te1 Cu1 Te2 126.61(3) . . ?
Br1 Cu1 Cu1 54.80(3) 3_755 3_755 ?
Br1 Cu1 Cu1 54.63(2) . 3_755 ?
Te1 Cu1 Cu1 127.83(4) . 3_755 ?
Te2 Cu1 Cu1 105.13(3) . 3_755 ?
C9 Fe1 C2 115.2(3) . . ?
C9 Fe1 C8 39.4(3) . . ?
C2 Fe1 C8 145.0(3) . . ?
C9 Fe1 C10 39.4(3) . . ?
C2 Fe1 C10 109.5(3) . . ?
C8 Fe1 C10 67.0(3) . . ?
C9 Fe1 C3 107.5(3) . . ?
C2 Fe1 C3 40.9(3) . . ?
C8 Fe1 C3 113.1(3) . . ?
C10 Fe1 C3 130.6(4) . . ?
C9 Fe1 C7 65.7(4) . . ?
C2 Fe1 C7 173.9(4) . . ?
C8 Fe1 C7 39.3(4) . . ?
C10 Fe1 C7 67.0(3) . . ?
C3 Fe1 C7 145.2(3) . . ?
C9 Fe1 C6 66.7(3) . . ?
C2 Fe1 C6 134.7(3) . . ?
C8 Fe1 C6 66.8(3) . . ?
C10 Fe1 C6 40.9(3) . . ?
C3 Fe1 C6 171.4(4) . . ?
C7 Fe1 C6 39.4(3) . . ?
C9 Fe1 C1 149.0(3) . . ?
C2 Fe1 C1 41.1(2) . . ?
C8 Fe1 C1 171.5(3) . . ?
C10 Fe1 C1 118.9(3) . . ?
C3 Fe1 C1 68.4(2) . . ?
C7 Fe1 C1 135.3(3) . . ?
C6 Fe1 C1 113.1(3) . . ?
C9 Fe1 C4 129.3(3) . . ?
C2 Fe1 C4 69.0(3) . . ?
C8 Fe1 C4 106.8(3) . . ?
C10 Fe1 C4 167.8(4) . . ?
C3 Fe1 C4 40.6(3) . . ?
C7 Fe1 C4 115.5(3) . . ?
C6 Fe1 C4 148.0(4) . . ?
C1 Fe1 C4 68.5(2) . . ?
C9 Fe1 C5 168.0(3) . . ?
C2 Fe1 C5 69.2(2) . . ?
C8 Fe1 C5 130.9(3) . . ?
C10 Fe1 C5 151.6(3) . . ?
C3 Fe1 C5 68.1(3) . . ?
C7 Fe1 C5 111.1(3) . . ?
C6 Fe1 C5 119.0(3) . . ?
C1 Fe1 C5 41.1(2) . . ?
C4 Fe1 C5 40.3(2) . . ?
C2 C1 C5 107.9(5) . . ?
C2 C1 Fe1 68.8(3) . . ?
C5 C1 Fe1 70.0(3) . . ?
C2 C1 Te1 125.3(4) . . ?
C5 C1 Te1 126.7(4) . . ?
Fe1 C1 Te1 125.1(3) . . ?
C11 Te2 C22 95.5(2) . . ?
C11 Te2 Cu1 110.85(14) . . ?
C22 Te2 Cu1 108.59(14) . . ?
C20 Fe2 C16 40.4(5) . . ?
C20 Fe2 C19 41.7(5) . . ?
C16 Fe2 C19 67.3(5) . . ?
C20 Fe2 C11 110.8(4) . . ?
C16 Fe2 C11 137.8(4) . . ?
C19 Fe2 C11 114.6(3) . . ?
C20 Fe2 C18 67.0(5) . . ?
C16 Fe2 C18 63.5(4) . . ?
C19 Fe2 C18 40.1(4) . . ?
C11 Fe2 C18 146.2(3) . . ?
C20 Fe2 C12 112.1(4) . . ?
C16 Fe2 C12 110.8(3) . . ?
C19 Fe2 C12 143.7(4) . . ?
C11 Fe2 C12 41.1(2) . . ?
C18 Fe2 C12 172.7(3) . . ?
C20 Fe2 C15 138.0(5) . . ?
C16 Fe2 C15 178.1(5) . . ?
C19 Fe2 C15 112.1(4) . . ?
C11 Fe2 C15 40.6(2) . . ?
C18 Fe2 C15 117.3(4) . . ?
C12 Fe2 C15 68.5(3) . . ?
C20 Fe2 C13 140.8(6) . . ?
C16 Fe2 C13 112.8(5) . . ?
C19 Fe2 C13 176.1(5) . . ?
C11 Fe2 C13 68.1(2) . . ?
C18 Fe2 C13 136.2(4) . . ?
C12 Fe2 C13 40.2(3) . . ?
C15 Fe2 C13 67.9(3) . . ?
C20 Fe2 C17 66.3(5) . . ?
C16 Fe2 C17 37.5(4) . . ?
C19 Fe2 C17 66.2(4) . . ?
C11 Fe2 C17 175.0(4) . . ?
C18 Fe2 C17 37.4(3) . . ?
C12 Fe2 C17 135.4(4) . . ?
C15 Fe2 C17 144.2(4) . . ?
C13 Fe2 C17 111.3(3) . . ?
C20 Fe2 C14 178.6(5) . . ?
C16 Fe2 C14 141.0(6) . . ?
C19 Fe2 C14 138.0(5) . . ?
C11 Fe2 C14 67.9(2) . . ?
C18 Fe2 C14 113.7(4) . . ?
C12 Fe2 C14 67.5(3) . . ?
C15 Fe2 C14 40.6(3) . . ?
C13 Fe2 C14 39.6(3) . . ?
C17 Fe2 C14 115.0(4) . . ?
C3 C2 C1 107.2(6) . . ?
C3 C2 Fe1 69.9(3) . . ?
C1 C2 Fe1 70.1(3) . . ?
C3 C2 H2A 126.4 . . ?
C1 C2 H2A 126.4 . . ?
Fe1 C2 H2A 126.4 . . ?
C4 C3 C2 109.0(5) . . ?
C4 C3 Fe1 70.2(4) . . ?
C2 C3 Fe1 69.2(3) . . ?
C4 C3 H3A 125.5 . . ?
C2 C3 H3A 125.5 . . ?
Fe1 C3 H3A 125.5 . . ?
C5 C4 C3 108.2(6) . . ?
C5 C4 Fe1 70.2(3) . . ?
C3 C4 Fe1 69.3(4) . . ?
C5 C4 H4A 125.9 . . ?
C3 C4 H4A 125.9 . . ?
Fe1 C4 H4A 125.9 . . ?
C4 C5 C1 107.6(5) . . ?
C4 C5 Fe1 69.5(3) . . ?
C1 C5 Fe1 68.9(3) . . ?
C4 C5 H5A 126.2 . . ?
C1 C5 H5A 126.2 . . ?
Fe1 C5 H5A 126.2 . . ?
C7 C6 C10 106.7(8) . . ?
C7 C6 Fe1 70.2(4) . . ?
C10 C6 Fe1 69.1(4) . . ?
C7 C6 H6A 126.6 . . ?
C10 C6 H6A 126.6 . . ?
Fe1 C6 H6A 126.6 . . ?
C8 C7 C6 109.2(8) . . ?
C8 C7 Fe1 69.8(4) . . ?
C6 C7 Fe1 70.4(4) . . ?
C8 C7 H7A 125.4 . . ?
C6 C7 H7A 125.4 . . ?
Fe1 C7 H7A 125.4 . . ?
C9 C8 C7 107.5(8) . . ?
C9 C8 Fe1 70.1(4) . . ?
C7 C8 Fe1 70.8(4) . . ?
C9 C8 H8A 126.2 . . ?
C7 C8 H8A 126.2 . . ?
Fe1 C8 H8A 126.2 . . ?
C8 C9 C10 110.2(8) . . ?
C8 C9 Fe1 70.5(4) . . ?
C10 C9 Fe1 70.7(4) . . ?
C8 C9 H9A 124.9 . . ?
C10 C9 H9A 124.9 . . ?
Fe1 C9 H9A 124.9 . . ?
C9 C10 C6 106.3(7) . . ?
C9 C10 Fe1 69.9(5) . . ?
C6 C10 Fe1 69.9(4) . . ?
C9 C10 H10A 126.8 . . ?
C6 C10 H10A 126.8 . . ?
Fe1 C10 H10A 126.8 . . ?
C15 C11 C12 108.1(5) . . ?
C15 C11 Fe2 70.4(3) . . ?
C12 C11 Fe2 70.0(3) . . ?
C15 C11 Te2 126.5(4) . . ?
C12 C11 Te2 125.0(4) . . ?
Fe2 C11 Te2 120.4(2) . . ?
C13 C12 C11 107.4(6) . . ?
C13 C12 Fe2 70.2(4) . . ?
C11 C12 Fe2 68.9(3) . . ?
C13 C12 H12A 126.3 . . ?
C11 C12 H12A 126.3 . . ?
Fe2 C12 H12A 126.3 . . ?
C14 C13 C12 108.9(6) . . ?
C14 C13 Fe2 70.5(4) . . ?
C12 C13 Fe2 69.6(4) . . ?
C14 C13 H13A 125.6 . . ?
C12 C13 H13A 125.6 . . ?
Fe2 C13 H13A 125.6 . . ?
C13 C14 C15 108.6(6) . . ?
C13 C14 Fe2 69.9(4) . . ?
C15 C14 Fe2 69.3(4) . . ?
C13 C14 H14A 125.7 . . ?
C15 C14 H14A 125.7 . . ?
Fe2 C14 H14A 125.7 . . ?
C11 C15 C14 107.0(6) . . ?
C11 C15 Fe2 69.0(3) . . ?
C14 C15 Fe2 70.1(4) . . ?
C11 C15 H15A 126.5 . . ?
C14 C15 H15A 126.5 . . ?
Fe2 C15 H15A 126.5 . . ?
C17 C16 C20 110.8(11) . . ?
C17 C16 Fe2 73.0(5) . . ?
C20 C16 Fe2 69.3(6) . . ?
C17 C16 H16A 124.6 . . ?
C20 C16 H16A 124.6 . . ?
Fe2 C16 H16A 124.6 . . ?
C16 C17 C18 108.9(11) . . ?
C16 C17 Fe2 69.6(5) . . ?
C18 C17 Fe2 70.2(5) . . ?
C16 C17 H17A 125.6 . . ?
C18 C17 H17A 125.6 . . ?
Fe2 C17 H17A 125.6 . . ?
C17 C18 C19 111.1(11) . . ?
C17 C18 Fe2 72.4(5) . . ?
C19 C18 Fe2 69.4(5) . . ?
C17 C18 H18A 124.4 . . ?
C19 C18 H18A 124.4 . . ?
Fe2 C18 H18A 124.4 . . ?
C18 C19 C20 104.3(9) . . ?
C18 C19 Fe2 70.5(5) . . ?
C20 C19 Fe2 68.7(5) . . ?
C18 C19 H19A 127.8 . . ?
C20 C19 H19A 127.8 . . ?
Fe2 C19 H19A 127.8 . . ?
C16 C20 C19 104.9(9) . . ?
C16 C20 Fe2 70.3(6) . . ?
C19 C20 Fe2 69.6(5) . . ?
C16 C20 H20A 127.5 . . ?
C19 C20 H20A 127.5 . . ?
Fe2 C20 H20A 127.5 . . ?
C26 C21 Te1 112.4(3) . . ?
C26 C21 H21A 109.1 . . ?
Te1 C21 H21A 109.1 . . ?
C26 C21 H21B 109.1 . . ?
Te1 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 Te2 110.8(3) . . ?
C23 C22 H22A 109.5 . . ?
Te2 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
Te2 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C28 C23 C24 117.0(4) . . ?
C28 C23 C22 122.1(5) . . ?
C24 C23 C22 120.9(5) . . ?
C25 C24 C23 121.3(5) 4_665 . ?
C25 C24 H24A 119.4 4_665 . ?
C23 C24 H24A 119.4 . . ?
C24 C25 C26 121.6(5) 4_566 . ?
C24 C25 H25A 119.2 4_566 . ?
C26 C25 H25A 119.2 . . ?
C25 C26 C27 117.8(4) . . ?
C25 C26 C21 121.9(5) . . ?
C27 C26 C21 120.3(4) . . ?
C28 C27 C26 120.4(5) 4_566 . ?
C28 C27 H27A 119.8 4_566 . ?
C26 C27 H27A 119.8 . . ?
C23 C28 C27 121.8(5) . 4_665 ?
C23 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 4_665 . ?

_refine_diff_density_max         1.365
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.146

####################################################################### 
# 
# 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_JWC24
_database_code_depnum_ccdc_archive 'CCDC 1823307'
_audit_update_record             
;
2018-02-11 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Cu Fe2 I Te2'
_chemical_formula_weight         919.83

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'
Cu Cu 0.3201 1.2651 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4891(5)
_cell_length_b                   10.9033(5)
_cell_length_c                   20.1461(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.8190(10)
_cell_angle_gamma                90
_cell_volume                     2743.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.4799
_cell_measurement_theta_max      30.6740

_exptl_crystal_description       flake
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.227
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.038
_shelx_estimated_absorpt_T_min   0.519
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5187
_exptl_absorpt_correction_T_max  0.5604
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27137
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.124
_diffrn_reflns_theta_max         30.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8437
_reflns_number_gt                6426
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0589P)²+6.1426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         8437
_refine_ls_number_parameters     307
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1090
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.033
_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 0.85938(2) 0.73038(3) -0.40169(2) 0.03843(9) Uani 1 1 d . . . . .
I1 I 1.14533(2) 0.55402(3) -0.44089(2) 0.04072(9) Uani 1 1 d . . . . .
Cu1 Cu 0.96042(5) 0.62524(6) -0.49677(3) 0.04115(14) Uani 1 1 d . . . . .
Fe1 Fe 0.56537(6) 0.72154(7) -0.42180(4) 0.04316(17) Uani 1 1 d . . . . .
C1 C 0.7076(4) 0.6506(5) -0.3898(3) 0.0489(13) Uani 1 1 d . . . . .
Te2 Te 1.03367(2) 0.73647(3) -0.60205(2) 0.03613(8) Uani 1 1 d . . . . .
Fe2 Fe 0.81227(6) 0.91041(8) -0.66636(4) 0.04690(18) Uani 1 1 d . . . . .
C2 C 0.6387(5) 0.6757(9) -0.3357(3) 0.084(3) Uani 1 1 d . . . . .
H2A H 0.6536 0.7296 -0.2977 0.101 Uiso 1 1 calc R U . . .
C3 C 0.5454(5) 0.6030(11) -0.3467(5) 0.107(4) Uani 1 1 d . . . . .
H3A H 0.4832 0.6011 -0.3176 0.128 Uiso 1 1 calc R U . . .
C4 C 0.5536(5) 0.5393(7) -0.4056(6) 0.090(3) Uani 1 1 d . . . . .
H4A H 0.4989 0.4849 -0.4248 0.108 Uiso 1 1 calc R U . . .
C5 C 0.6533(4) 0.5661(6) -0.4337(4) 0.0662(19) Uani 1 1 d . . . . .
H5A H 0.6804 0.5340 -0.4756 0.079 Uiso 1 1 calc R U . . .
C6 C 0.5870(6) 0.8668(8) -0.4835(5) 0.084(2) Uani 1 1 d . . . . .
H6A H 0.6547 0.8930 -0.5029 0.101 Uiso 1 1 calc R U . . .
C7 C 0.5140(9) 0.7861(8) -0.5112(4) 0.088(3) Uani 1 1 d . . . . .
H7A H 0.5219 0.7439 -0.5538 0.106 Uiso 1 1 calc R U . . .
C8 C 0.4294(6) 0.7725(8) -0.4689(5) 0.087(3) Uani 1 1 d . . . . .
H8A H 0.3665 0.7204 -0.4767 0.104 Uiso 1 1 calc R U . . .
C9 C 0.4466(7) 0.8460(9) -0.4150(5) 0.088(3) Uani 1 1 d . . . . .
H9A H 0.3984 0.8561 -0.3774 0.106 Uiso 1 1 calc R U . . .
C10 C 0.5453(7) 0.9059(7) -0.4233(5) 0.092(3) Uani 1 1 d . . . . .
H10A H 0.5784 0.9650 -0.3926 0.111 Uiso 1 1 calc R U . . .
C11 C 0.9557(4) 0.9027(5) -0.6177(2) 0.0404(10) Uani 1 1 d . . . . .
C12 C 0.9629(5) 0.9784(6) -0.6761(3) 0.0541(13) Uani 1 1 d . . . . .
H12A H 1.0105 0.9655 -0.7137 0.065 Uiso 1 1 calc R U . . .
C13 C 0.8895(6) 1.0751(6) -0.6687(5) 0.078(2) Uani 1 1 d . . . . .
H13A H 0.8761 1.1404 -0.7012 0.093 Uiso 1 1 calc R U . . .
C14 C 0.8375(7) 1.0623(7) -0.6083(5) 0.082(2) Uani 1 1 d . . . . .
H14A H 0.7818 1.1169 -0.5914 0.098 Uiso 1 1 calc R U . . .
C15 C 0.8777(5) 0.9554(6) -0.5759(3) 0.0605(16) Uani 1 1 d . . . . .
H15A H 0.8554 0.9239 -0.5327 0.073 Uiso 1 1 calc R U . . .
C16 C 0.7866(10) 0.7523(12) -0.7137(10) 0.138(5) Uani 1 1 d . U . . .
H16A H 0.8403 0.6888 -0.7221 0.166 Uiso 1 1 calc R U . . .
C17 C 0.7608(10) 0.8471(18) -0.7550(5) 0.139(6) Uani 1 1 d . . . . .
H17A H 0.7938 0.8642 -0.7979 0.167 Uiso 1 1 calc R U . . .
C18 C 0.6790(7) 0.9130(9) -0.7273(5) 0.093(3) Uani 1 1 d . . . . .
H18A H 0.6449 0.9862 -0.7463 0.111 Uiso 1 1 calc R U . . .
C19 C 0.6545(6) 0.8595(8) -0.6685(5) 0.082(2) Uani 1 1 d . . . . .
H19A H 0.5994 0.8872 -0.6378 0.099 Uiso 1 1 calc R U . . .
C20 C 0.7212(10) 0.7583(9) -0.6595(7) 0.112(4) Uani 1 1 d . . . . .
H20A H 0.7202 0.7007 -0.6222 0.135 Uiso 1 1 calc R U . . .
C21 C 1.4353(4) 0.8670(5) -0.8188(2) 0.0457(11) Uani 1 1 d . . . . .
H21A H 1.5071 0.8351 -0.8119 0.069 Uiso 1 1 calc R U . . .
H21B H 1.4413 0.9532 -0.8300 0.069 Uiso 1 1 calc R U . . .
C22 C 1.1885(4) 0.8179(6) -0.5785(2) 0.0463(12) Uani 1 1 d . . . . .
H22A H 1.1780 0.8977 -0.5583 0.069 Uiso 1 1 calc R U . . .
H22B H 1.2263 0.7664 -0.5466 0.069 Uiso 1 1 calc R U . . .
C23 C 1.2545(3) 0.8317(5) -0.6394(2) 0.0365(9) Uani 1 1 d . . . . .
C24 C 1.3179(4) 0.7364(5) -0.6618(3) 0.0466(12) Uani 1 1 d . . . . .
H24A H 1.3203 0.6633 -0.6380 0.056 Uiso 1 1 calc R U . . .
C25 C 1.3773(4) 0.7479(5) -0.7185(3) 0.0459(12) Uani 1 1 d . . . . .
H25A H 1.4202 0.6830 -0.7319 0.055 Uiso 1 1 calc R U . . .
C26 C 1.3744(3) 0.8547(4) -0.7559(2) 0.0359(9) Uani 1 1 d . . . . .
C27 C 1.3114(4) 0.9510(4) -0.7338(2) 0.0413(10) Uani 1 1 d . . . . .
H27A H 1.3085 1.0238 -0.7578 0.050 Uiso 1 1 calc R U . . .
C28 C 1.2527(4) 0.9392(4) -0.6762(3) 0.0415(10) Uani 1 1 d . . . . .
H28A H 1.2113 1.0047 -0.6619 0.050 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 C1 2.102(5) . ?
Te1 C21 2.184(5) 4_576 ?
Te1 Cu1 2.5777(6) . ?
I1 Cu1 2.6634(7) 3_764 ?
I1 Cu1 2.6700(7) . ?
Cu1 Te2 2.6195(6) . ?
Cu1 I1 2.6635(7) 3_764 ?
Cu1 Cu1 2.9079(13) 3_764 ?
Fe1 C3 2.008(7) . ?
Fe1 C8 2.011(7) . ?
Fe1 C2 2.014(6) . ?
Fe1 C9 2.016(7) . ?
Fe1 C4 2.019(7) . ?
Fe1 C10 2.026(8) . ?
Fe1 C7 2.030(7) . ?
Fe1 C6 2.034(7) . ?
Fe1 C1 2.034(5) . ?
Fe1 C5 2.035(6) . ?
C1 C2 1.425(7) . ?
C1 C5 1.440(9) . ?
Te2 C11 2.080(5) . ?
Te2 C22 2.174(5) . ?
Fe2 C16 1.995(9) . ?
Fe2 C17 2.012(9) . ?
Fe2 C20 2.016(8) . ?
Fe2 C11 2.032(5) . ?
Fe2 C12 2.034(6) . ?
Fe2 C13 2.039(7) . ?
Fe2 C15 2.047(6) . ?
Fe2 C19 2.047(7) . ?
Fe2 C14 2.050(7) . ?
Fe2 C18 2.054(7) . ?
C2 C3 1.424(13) . ?
C2 H2A 0.9800 . ?
C3 C4 1.380(14) . ?
C3 H3A 0.9800 . ?
C4 C5 1.405(9) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C7 1.379(12) . ?
C6 C10 1.394(13) . ?
C6 H6A 0.9800 . ?
C7 C8 1.375(13) . ?
C7 H7A 0.9800 . ?
C8 C9 1.364(13) . ?
C8 H8A 0.9800 . ?
C9 C10 1.407(13) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9800 . ?
C11 C15 1.419(8) . ?
C11 C12 1.440(7) . ?
C12 C13 1.406(10) . ?
C12 H12A 0.9800 . ?
C13 C14 1.394(12) . ?
C13 H13A 0.9800 . ?
C14 C15 1.424(10) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9800 . ?
C16 C17 1.36(2) . ?
C16 C20 1.374(19) . ?
C16 H16A 0.9800 . ?
C17 C18 1.374(17) . ?
C17 H17A 0.9800 . ?
C18 C19 1.359(12) . ?
C18 H18A 0.9800 . ?
C19 C20 1.393(13) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?
C21 C26 1.492(6) . ?
C21 Te1 2.184(5) 4_675 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.497(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.386(7) . ?
C23 C28 1.386(7) . ?
C24 C25 1.377(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.388(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.389(7) . ?
C27 C28 1.388(7) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 C21 95.4(2) . 4_576 ?
C1 Te1 Cu1 110.65(16) . . ?
C21 Te1 Cu1 98.05(13) 4_576 . ?
Cu1 I1 Cu1 66.08(2) 3_764 . ?
Te1 Cu1 Te2 125.18(3) . . ?
Te1 Cu1 I1 115.60(2) . 3_764 ?
Te2 Cu1 I1 97.73(2) . 3_764 ?
Te1 Cu1 I1 104.22(2) . . ?
Te2 Cu1 I1 99.56(2) . . ?
I1 Cu1 I1 113.92(2) 3_764 . ?
Te1 Cu1 Cu1 128.41(3) . 3_764 ?
Te2 Cu1 Cu1 106.00(3) . 3_764 ?
I1 Cu1 Cu1 57.07(2) 3_764 3_764 ?
I1 Cu1 Cu1 56.85(2) . 3_764 ?
C3 Fe1 C8 114.8(3) . . ?
C3 Fe1 C2 41.5(4) . . ?
C8 Fe1 C2 147.7(3) . . ?
C3 Fe1 C9 106.4(4) . . ?
C8 Fe1 C9 39.6(4) . . ?
C2 Fe1 C9 115.7(4) . . ?
C3 Fe1 C4 40.1(4) . . ?
C8 Fe1 C4 106.6(3) . . ?
C2 Fe1 C4 69.5(4) . . ?
C9 Fe1 C4 126.6(4) . . ?
C3 Fe1 C10 129.3(5) . . ?
C8 Fe1 C10 67.4(3) . . ?
C2 Fe1 C10 108.3(4) . . ?
C9 Fe1 C10 40.7(4) . . ?
C4 Fe1 C10 165.8(4) . . ?
C3 Fe1 C7 148.3(4) . . ?
C8 Fe1 C7 39.8(4) . . ?
C2 Fe1 C7 170.1(4) . . ?
C9 Fe1 C7 66.7(4) . . ?
C4 Fe1 C7 117.5(4) . . ?
C10 Fe1 C7 66.8(4) . . ?
C3 Fe1 C6 168.7(5) . . ?
C8 Fe1 C6 67.3(3) . . ?
C2 Fe1 C6 131.1(4) . . ?
C9 Fe1 C6 67.8(4) . . ?
C4 Fe1 C6 151.1(5) . . ?
C10 Fe1 C6 40.2(4) . . ?
C7 Fe1 C6 39.7(4) . . ?
C3 Fe1 C1 68.5(2) . . ?
C8 Fe1 C1 169.2(4) . . ?
C2 Fe1 C1 41.2(2) . . ?
C9 Fe1 C1 150.9(4) . . ?
C4 Fe1 C1 68.9(3) . . ?
C10 Fe1 C1 119.3(3) . . ?
C7 Fe1 C1 132.6(3) . . ?
C6 Fe1 C1 111.5(3) . . ?
C3 Fe1 C5 68.0(4) . . ?
C8 Fe1 C5 128.9(4) . . ?
C2 Fe1 C5 69.8(3) . . ?
C9 Fe1 C5 165.2(4) . . ?
C4 Fe1 C5 40.6(3) . . ?
C10 Fe1 C5 153.0(3) . . ?
C7 Fe1 C5 110.4(4) . . ?
C6 Fe1 C5 120.0(3) . . ?
C1 Fe1 C5 41.5(3) . . ?
C2 C1 C5 107.9(6) . . ?
C2 C1 Fe1 68.6(3) . . ?
C5 C1 Fe1 69.3(3) . . ?
C2 C1 Te1 124.3(6) . . ?
C5 C1 Te1 127.7(4) . . ?
Fe1 C1 Te1 126.2(3) . . ?
C11 Te2 C22 95.2(2) . . ?
C11 Te2 Cu1 111.01(14) . . ?
C22 Te2 Cu1 109.38(13) . . ?
C16 Fe2 C17 39.8(6) . . ?
C16 Fe2 C20 40.0(6) . . ?
C17 Fe2 C20 66.7(5) . . ?
C16 Fe2 C11 109.3(4) . . ?
C17 Fe2 C11 133.0(5) . . ?
C20 Fe2 C11 115.3(3) . . ?
C16 Fe2 C12 114.3(5) . . ?
C17 Fe2 C12 108.9(3) . . ?
C20 Fe2 C12 146.1(4) . . ?
C11 Fe2 C12 41.5(2) . . ?
C16 Fe2 C13 145.4(7) . . ?
C17 Fe2 C13 115.3(5) . . ?
C20 Fe2 C13 173.3(5) . . ?
C11 Fe2 C13 68.5(2) . . ?
C12 Fe2 C13 40.4(3) . . ?
C16 Fe2 C15 133.9(6) . . ?
C17 Fe2 C15 172.5(6) . . ?
C20 Fe2 C15 110.8(4) . . ?
C11 Fe2 C15 40.7(2) . . ?
C12 Fe2 C15 68.9(3) . . ?
C13 Fe2 C15 68.1(3) . . ?
C16 Fe2 C19 66.9(5) . . ?
C17 Fe2 C19 66.0(4) . . ?
C20 Fe2 C19 40.1(4) . . ?
C11 Fe2 C19 147.2(3) . . ?
C12 Fe2 C19 171.2(3) . . ?
C13 Fe2 C19 133.9(3) . . ?
C15 Fe2 C19 117.1(3) . . ?
C16 Fe2 C14 173.8(7) . . ?
C17 Fe2 C14 146.0(7) . . ?
C20 Fe2 C14 135.1(5) . . ?
C11 Fe2 C14 68.3(2) . . ?
C12 Fe2 C14 68.0(3) . . ?
C13 Fe2 C14 39.9(3) . . ?
C15 Fe2 C14 40.7(3) . . ?
C19 Fe2 C14 111.8(4) . . ?
C16 Fe2 C18 66.6(5) . . ?
C17 Fe2 C18 39.5(5) . . ?
C20 Fe2 C18 66.4(4) . . ?
C11 Fe2 C18 172.0(4) . . ?
C12 Fe2 C18 132.8(3) . . ?
C13 Fe2 C18 110.7(3) . . ?
C15 Fe2 C18 147.0(4) . . ?
C19 Fe2 C18 38.7(3) . . ?
C14 Fe2 C18 116.5(4) . . ?
C3 C2 C1 106.0(8) . . ?
C3 C2 Fe1 69.0(4) . . ?
C1 C2 Fe1 70.2(3) . . ?
C3 C2 H2A 127.0 . . ?
C1 C2 H2A 127.0 . . ?
Fe1 C2 H2A 127.0 . . ?
C4 C3 C2 110.1(6) . . ?
C4 C3 Fe1 70.4(4) . . ?
C2 C3 Fe1 69.5(4) . . ?
C4 C3 H3A 124.9 . . ?
C2 C3 H3A 124.9 . . ?
Fe1 C3 H3A 124.9 . . ?
C3 C4 C5 108.6(8) . . ?
C3 C4 Fe1 69.5(5) . . ?
C5 C4 Fe1 70.4(4) . . ?
C3 C4 H4A 125.7 . . ?
C5 C4 H4A 125.7 . . ?
Fe1 C4 H4A 125.7 . . ?
C4 C5 C1 107.3(7) . . ?
C4 C5 Fe1 69.1(4) . . ?
C1 C5 Fe1 69.2(3) . . ?
C4 C5 H5A 126.3 . . ?
C1 C5 H5A 126.3 . . ?
Fe1 C5 H5A 126.3 . . ?
C7 C6 C10 107.2(8) . . ?
C7 C6 Fe1 70.0(4) . . ?
C10 C6 Fe1 69.6(5) . . ?
C7 C6 H6A 126.4 . . ?
C10 C6 H6A 126.4 . . ?
Fe1 C6 H6A 126.4 . . ?
C8 C7 C6 109.1(9) . . ?
C8 C7 Fe1 69.4(4) . . ?
C6 C7 Fe1 70.3(5) . . ?
C8 C7 H7A 125.5 . . ?
C6 C7 H7A 125.5 . . ?
Fe1 C7 H7A 125.5 . . ?
C9 C8 C7 108.5(8) . . ?
C9 C8 Fe1 70.4(4) . . ?
C7 C8 Fe1 70.8(5) . . ?
C9 C8 H8A 125.8 . . ?
C7 C8 H8A 125.8 . . ?
Fe1 C8 H8A 125.8 . . ?
C8 C9 C10 107.8(8) . . ?
C8 C9 Fe1 70.0(4) . . ?
C10 C9 Fe1 70.0(4) . . ?
C8 C9 H9A 126.1 . . ?
C10 C9 H9A 126.1 . . ?
Fe1 C9 H9A 126.1 . . ?
C6 C10 C9 107.5(8) . . ?
C6 C10 Fe1 70.2(4) . . ?
C9 C10 Fe1 69.2(5) . . ?
C6 C10 H10A 126.3 . . ?
C9 C10 H10A 126.3 . . ?
Fe1 C10 H10A 126.3 . . ?
C15 C11 C12 107.7(5) . . ?
C15 C11 Fe2 70.2(3) . . ?
C12 C11 Fe2 69.3(3) . . ?
C15 C11 Te2 125.9(4) . . ?
C12 C11 Te2 126.1(4) . . ?
Fe2 C11 Te2 121.1(2) . . ?
C13 C12 C11 107.2(6) . . ?
C13 C12 Fe2 70.0(4) . . ?
C11 C12 Fe2 69.2(3) . . ?
C13 C12 H12A 126.4 . . ?
C11 C12 H12A 126.4 . . ?
Fe2 C12 H12A 126.4 . . ?
C14 C13 C12 109.3(6) . . ?
C14 C13 Fe2 70.5(4) . . ?
C12 C13 Fe2 69.6(3) . . ?
C14 C13 H13A 125.4 . . ?
C12 C13 H13A 125.4 . . ?
Fe2 C13 H13A 125.4 . . ?
C13 C14 C15 108.5(6) . . ?
C13 C14 Fe2 69.7(4) . . ?
C15 C14 Fe2 69.5(4) . . ?
C13 C14 H14A 125.8 . . ?
C15 C14 H14A 125.8 . . ?
Fe2 C14 H14A 125.8 . . ?
C11 C15 C14 107.4(6) . . ?
C11 C15 Fe2 69.1(3) . . ?
C14 C15 Fe2 69.8(4) . . ?
C11 C15 H15A 126.3 . . ?
C14 C15 H15A 126.3 . . ?
Fe2 C15 H15A 126.3 . . ?
C17 C16 C20 108.1(10) . . ?
C17 C16 Fe2 70.8(7) . . ?
C20 C16 Fe2 70.8(5) . . ?
C17 C16 H16A 125.9 . . ?
C20 C16 H16A 125.9 . . ?
Fe2 C16 H16A 125.9 . . ?
C16 C17 C18 108.6(10) . . ?
C16 C17 Fe2 69.4(6) . . ?
C18 C17 Fe2 71.9(5) . . ?
C16 C17 H17A 125.7 . . ?
C18 C17 H17A 125.7 . . ?
Fe2 C17 H17A 125.7 . . ?
C19 C18 C17 107.9(10) . . ?
C19 C18 Fe2 70.4(4) . . ?
C17 C18 Fe2 68.6(5) . . ?
C19 C18 H18A 126.0 . . ?
C17 C18 H18A 126.0 . . ?
Fe2 C18 H18A 126.0 . . ?
C18 C19 C20 108.1(10) . . ?
C18 C19 Fe2 70.9(4) . . ?
C20 C19 Fe2 68.8(5) . . ?
C18 C19 H19A 125.9 . . ?
C20 C19 H19A 125.9 . . ?
Fe2 C19 H19A 125.9 . . ?
C16 C20 C19 107.2(10) . . ?
C16 C20 Fe2 69.1(6) . . ?
C19 C20 Fe2 71.1(5) . . ?
C16 C20 H20A 126.4 . . ?
C19 C20 H20A 126.4 . . ?
Fe2 C20 H20A 126.4 . . ?
C26 C21 Te1 112.6(3) . 4_675 ?
C26 C21 H21A 109.1 . . ?
Te1 C21 H21A 109.1 4_675 . ?
C26 C21 H21B 109.1 . . ?
Te1 C21 H21B 109.1 4_675 . ?
H21A C21 H21B 107.8 . . ?
C23 C22 Te2 111.1(3) . . ?
C23 C22 H22A 109.4 . . ?
Te2 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
Te2 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C28 117.8(4) . . ?
C24 C23 C22 121.0(5) . . ?
C28 C23 C22 121.2(4) . . ?
C25 C24 C23 121.2(5) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C24 C25 C26 121.2(4) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 H25A 119.4 . . ?
C25 C26 C27 118.0(4) . . ?
C25 C26 C21 121.8(5) . . ?
C27 C26 C21 120.2(4) . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C23 C28 C27 121.3(4) . . ?
C23 C28 H28A 119.3 . . ?
C27 C28 H28A 119.3 . . ?

_refine_diff_density_max         1.841
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.170

