#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:46:29 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176058 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/74/7037434.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7037434
loop_
_publ_author_name
'Ji, Wei'
'Qu, Jian'
'Jing, Su'
'Zhu, Dunru'
'Huang, Wei'
_publ_section_title
;
 Copper(i) halide clusters based upon ferrocenylchalcogenoether ligands:
 donors, halides and semi-rigidity effects on the geometry and catalytic
 activity.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1016
_journal_page_last               1024
_journal_paper_doi               10.1039/c5dt03993b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C21 H20 Br Cu Fe2 Te2'
_chemical_formula_weight         782.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-13 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.562(4)
_cell_angle_beta                 101.494(4)
_cell_angle_gamma                96.643(4)
_cell_formula_units_Z            2
_cell_length_a                   7.532(3)
_cell_length_b                   11.313(4)
_cell_length_c                   13.866(5)
_cell_measurement_reflns_used    2531
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.77
_cell_volume                     1103.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_laue_measured_fraction_full 0.978
_diffrn_reflns_laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7747
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         1.562
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.658
_exptl_absorpt_correction_T_max  0.4155
_exptl_absorpt_correction_T_min  0.3494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.186
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2955
_reflns_number_total             3801
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03993b2.cif
_cod_data_source_block           JWC5
_cod_depositor_comments
'Adding full bibliography for 7037430--7037437.cif.'
_cod_database_code               7037434
_audit_block_doi                 10.5517/cc1jlwjj
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.349
_shelx_estimated_absorpt_t_max   0.416
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Te1 Te 0.62716(6) 0.55684(4) 0.30574(4) 0.04725(17) Uani 1 1 d . .
Te2 Te 0.18146(6) 0.62184(5) 0.32159(4) 0.04880(17) Uani 1 1 d . .
Br Br 0.96087(12) 0.66005(7) 0.59170(6) 0.0589(2) Uani 1 1 d . .
Cu Cu 0.94128(12) 0.54525(9) 0.41400(8) 0.0557(3) Uani 1 1 d . .
Fe1 Fe 0.55983(13) 0.27026(10) 0.10297(7) 0.0437(3) Uani 1 1 d . .
Fe2 Fe 0.08828(12) 0.92112(9) 0.30684(7) 0.0371(2) Uani 1 1 d . .
C1 C 0.4909(9) 0.3787(7) 0.2262(5) 0.0468(18) Uani 1 1 d . .
C2 C 0.3378(9) 0.3420(8) 0.1376(6) 0.055(2) Uani 1 1 d . .
H2A H 0.2756 0.3984 0.1050 0.066 Uiso 1 1 calc R U
C3 C 0.2940(10) 0.2143(8) 0.1062(6) 0.057(2) Uani 1 1 d . .
H3A H 0.1963 0.1650 0.0470 0.069 Uiso 1 1 calc R U
C5 C 0.5373(10) 0.2662(7) 0.2480(5) 0.0482(18) Uani 1 1 d . .
H5A H 0.6368 0.2610 0.3035 0.058 Uiso 1 1 calc R U
C6 C 0.6148(12) 0.3164(10) -0.0239(7) 0.069(2) Uani 1 1 d . .
H6A H 0.5441 0.3628 -0.0639 0.083 Uiso 1 1 calc R U
C7 C 0.7677(12) 0.3677(9) 0.0633(7) 0.073(3) Uani 1 1 d . .
H7A H 0.8201 0.4559 0.0939 0.088 Uiso 1 1 calc R U
C8 C 0.8287(10) 0.2680(10) 0.0976(6) 0.066(2) Uani 1 1 d . .
H8A H 0.9309 0.2758 0.1563 0.079 Uiso 1 1 calc R U
C9 C 0.7178(12) 0.1575(9) 0.0349(6) 0.065(2) Uani 1 1 d . .
H9A H 0.7296 0.0741 0.0409 0.078 Uiso 1 1 calc R U
C10 C 0.5858(12) 0.1873(9) -0.0408(6) 0.066(2) Uani 1 1 d . .
H10A H 0.4902 0.1275 -0.0953 0.079 Uiso 1 1 calc R U
C11 C 0.2491(8) 0.8154(6) 0.3715(5) 0.0399(16) Uani 1 1 d . .
C12 C 0.3547(9) 0.8949(8) 0.3291(6) 0.052(2) Uani 1 1 d . .
H12A H 0.4203 0.8678 0.2753 0.062 Uiso 1 1 calc R U
C13 C 0.3481(10) 1.0186(8) 0.3792(6) 0.056(2) Uani 1 1 d . .
H13A H 0.4067 1.0926 0.3655 0.067 Uiso 1 1 calc R U
C14 C 0.2413(10) 1.0176(7) 0.4507(6) 0.053(2) Uani 1 1 d . .
H14A H 0.2118 1.0917 0.4945 0.064 Uiso 1 1 calc R U
C15 C 0.1775(9) 0.8949(7) 0.4485(5) 0.0435(17) Uani 1 1 d . .
H15A H 0.1005 0.8683 0.4910 0.052 Uiso 1 1 calc R U
C16 C -0.0090(12) 0.8918(14) 0.1542(6) 0.088(4) Uani 1 1 d . .
H16A H 0.0588 0.8706 0.1006 0.105 Uiso 1 1 calc R U
C17 C -0.1151(11) 0.8074(8) 0.1913(7) 0.066(2) Uani 1 1 d . .
H17A H -0.1335 0.7166 0.1683 0.079 Uiso 1 1 calc R U
C18 C -0.1934(9) 0.8784(8) 0.2619(6) 0.053(2) Uani 1 1 d . .
H18A H -0.2733 0.8459 0.3005 0.063 Uiso 1 1 calc R U
C19 C -0.1358(11) 1.0024(8) 0.2735(7) 0.059(2) Uani 1 1 d . .
H19A H -0.1693 1.0714 0.3210 0.071 Uiso 1 1 calc R U
C20 C -0.0252(12) 1.0139(11) 0.2102(9) 0.080(3) Uani 1 1 d . .
H20A H 0.0324 1.0921 0.2025 0.096 Uiso 1 1 calc R U
C23 C 0.4161(11) 0.1650(8) 0.1737(6) 0.062(2) Uani 1 1 d . .
H23A H 0.4165 0.0771 0.1684 0.075 Uiso 1 1 calc R U
C21 C 0.4379(9) 0.5894(7) 0.4034(5) 0.0480(18) Uani 1 1 d . .
H21A H 0.4926 0.6608 0.4619 0.072 Uiso 1 1 calc R U
H21B H 0.4145 0.5180 0.4288 0.072 Uiso 1 1 calc R U
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'
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
C1 Te1 C21 94.0(3) . .
C1 Te1 Cu 109.0(2) . .
C21 Te1 Cu 109.13(18) . .
C11 Te2 C21 95.7(3) . .
C11 Te2 Cu 109.96(18) . 1_455
C21 Te2 Cu 103.6(2) . 1_455
Cu Br Cu 70.26(4) . 2_766
Br Cu Br 109.74(4) . 2_766
Br Cu Te1 107.66(5) . .
Br Cu Te1 120.46(4) 2_766 .
Br Cu Te2 118.30(5) . 1_655
Br Cu Te2 95.98(4) 2_766 1_655
Te1 Cu Te2 104.93(5) . 1_655
Br Cu Cu 55.83(4) . 2_766
Br Cu Cu 53.91(4) 2_766 2_766
Te1 Cu Cu 134.92(6) . 2_766
Te2 Cu Cu 119.91(5) 1_655 2_766
C2 Fe1 C9 161.8(3) . .
C2 Fe1 C1 41.5(3) . .
C9 Fe1 C1 153.6(3) . .
C2 Fe1 C10 125.6(3) . .
C9 Fe1 C10 41.2(3) . .
C1 Fe1 C10 164.7(3) . .
C2 Fe1 C3 39.6(3) . .
C9 Fe1 C3 124.5(4) . .
C1 Fe1 C3 68.4(3) . .
C10 Fe1 C3 106.7(3) . .
C2 Fe1 C8 157.6(4) . .
C9 Fe1 C8 40.0(4) . .
C1 Fe1 C8 121.3(3) . .
C10 Fe1 C8 67.9(3) . .
C3 Fe1 C8 161.6(4) . .
C2 Fe1 C7 123.0(4) . .
C9 Fe1 C7 68.0(4) . .
C1 Fe1 C7 110.3(3) . .
C10 Fe1 C7 67.8(4) . .
C3 Fe1 C7 155.6(4) . .
C8 Fe1 C7 40.5(4) . .
C2 Fe1 C6 109.3(3) . .
C9 Fe1 C6 68.5(4) . .
C1 Fe1 C6 128.6(4) . .
C10 Fe1 C6 40.1(4) . .
C3 Fe1 C6 119.6(3) . .
C8 Fe1 C6 68.4(4) . .
C7 Fe1 C6 40.9(4) . .
C2 Fe1 C5 69.0(3) . .
C9 Fe1 C5 117.5(3) . .
C1 Fe1 C5 41.3(3) . .
C10 Fe1 C5 152.0(4) . .
C3 Fe1 C5 68.3(3) . .
C8 Fe1 C5 107.7(3) . .
C7 Fe1 C5 127.9(3) . .
C6 Fe1 C5 166.4(4) . .
C2 Fe1 C23 68.2(4) . .
C9 Fe1 C23 105.1(4) . .
C1 Fe1 C23 68.5(3) . .
C10 Fe1 C23 118.0(4) . .
C3 Fe1 C23 41.0(3) . .
C8 Fe1 C23 124.4(4) . .
C7 Fe1 C23 163.0(4) . .
C6 Fe1 C23 153.0(4) . .
C5 Fe1 C23 40.0(3) . .
C20 Fe2 C17 68.9(4) . .
C20 Fe2 C16 41.6(4) . .
C17 Fe2 C16 41.4(4) . .
C20 Fe2 C11 162.3(4) . .
C17 Fe2 C11 108.6(3) . .
C16 Fe2 C11 125.0(4) . .
C20 Fe2 C12 124.1(4) . .
C17 Fe2 C12 122.7(4) . .
C16 Fe2 C12 107.1(3) . .
C11 Fe2 C12 41.4(3) . .
C20 Fe2 C19 38.6(4) . .
C17 Fe2 C19 67.3(3) . .
C16 Fe2 C19 67.3(4) . .
C11 Fe2 C19 158.0(3) . .
C12 Fe2 C19 159.3(3) . .
C20 Fe2 C14 119.8(4) . .
C17 Fe2 C14 161.8(4) . .
C16 Fe2 C14 155.3(5) . .
C11 Fe2 C14 68.2(3) . .
C12 Fe2 C14 67.7(3) . .
C19 Fe2 C14 108.5(3) . .
C20 Fe2 C18 66.1(3) . .
C17 Fe2 C18 39.5(3) . .
C16 Fe2 C18 67.1(3) . .
C11 Fe2 C18 123.9(3) . .
C12 Fe2 C18 158.9(3) . .
C19 Fe2 C18 39.3(3) . .
C14 Fe2 C18 126.2(3) . .
C20 Fe2 C15 154.2(4) . .
C17 Fe2 C15 125.6(3) . .
C16 Fe2 C15 163.1(5) . .
C11 Fe2 C15 41.5(3) . .
C12 Fe2 C15 69.3(3) . .
C19 Fe2 C15 121.9(3) . .
C14 Fe2 C15 40.1(3) . .
C18 Fe2 C15 109.9(3) . .
C20 Fe2 C13 106.7(3) . .
C17 Fe2 C13 157.4(4) . .
C16 Fe2 C13 120.5(4) . .
C11 Fe2 C13 68.5(3) . .
C12 Fe2 C13 40.3(3) . .
C19 Fe2 C13 123.8(3) . .
C14 Fe2 C13 39.8(3) . .
C18 Fe2 C13 160.4(4) . .
C15 Fe2 C13 68.1(3) . .
C2 C1 C5 106.9(6) . .
C2 C1 Fe1 69.1(4) . .
C5 C1 Fe1 70.4(4) . .
C2 C1 Te1 127.4(6) . .
C5 C1 Te1 125.6(5) . .
Fe1 C1 Te1 124.0(3) . .
C3 C2 C1 108.6(7) . .
C3 C2 Fe1 70.6(4) . .
C1 C2 Fe1 69.4(4) . .
C3 C2 H2A 125.7 . .
C1 C2 H2A 125.7 . .
Fe1 C2 H2A 125.7 . .
C2 C3 C23 109.0(7) . .
C2 C3 Fe1 69.8(4) . .
C23 C3 Fe1 70.3(4) . .
C2 C3 H3A 125.5 . .
C23 C3 H3A 125.5 . .
Fe1 C3 H3A 125.5 . .
C23 C5 C1 107.8(7) . .
C23 C5 Fe1 70.1(4) . .
C1 C5 Fe1 68.3(4) . .
C23 C5 H5A 126.1 . .
C1 C5 H5A 126.1 . .
Fe1 C5 H5A 126.1 . .
C10 C6 C7 107.0(8) . .
C10 C6 Fe1 69.1(5) . .
C7 C6 Fe1 69.3(5) . .
C10 C6 H6A 126.5 . .
C7 C6 H6A 126.5 . .
Fe1 C6 H6A 126.5 . .
C8 C7 C6 107.8(8) . .
C8 C7 Fe1 69.4(5) . .
C6 C7 Fe1 69.8(5) . .
C8 C7 H7A 126.1 . .
C6 C7 H7A 126.1 . .
Fe1 C7 H7A 126.1 . .
C9 C8 C7 108.7(8) . .
C9 C8 Fe1 69.5(4) . .
C7 C8 Fe1 70.1(4) . .
C9 C8 H8A 125.7 . .
C7 C8 H8A 125.7 . .
Fe1 C8 H8A 125.7 . .
C8 C9 C10 107.7(8) . .
C8 C9 Fe1 70.5(5) . .
C10 C9 Fe1 69.6(4) . .
C8 C9 H9A 126.1 . .
C10 C9 H9A 126.1 . .
Fe1 C9 H9A 126.1 . .
C6 C10 C9 108.8(8) . .
C6 C10 Fe1 70.8(5) . .
C9 C10 Fe1 69.2(4) . .
C6 C10 H10A 125.6 . .
C9 C10 H10A 125.6 . .
Fe1 C10 H10A 125.6 . .
C12 C11 C15 107.2(6) . .
C12 C11 Fe2 69.4(4) . .
C15 C11 Fe2 69.9(4) . .
C12 C11 Te2 127.4(5) . .
C15 C11 Te2 125.0(5) . .
Fe2 C11 Te2 120.5(3) . .
C13 C12 C11 107.8(7) . .
C13 C12 Fe2 70.5(4) . .
C11 C12 Fe2 69.2(4) . .
C13 C12 H12A 126.1 . .
C11 C12 H12A 126.1 . .
Fe2 C12 H12A 126.1 . .
C14 C13 C12 108.3(7) . .
C14 C13 Fe2 69.9(4) . .
C12 C13 Fe2 69.2(4) . .
C14 C13 H13A 125.8 . .
C12 C13 H13A 125.8 . .
Fe2 C13 H13A 125.8 . .
C13 C14 C15 110.2(7) . .
C13 C14 Fe2 70.3(4) . .
C15 C14 Fe2 70.0(4) . .
C13 C14 H14A 124.9 . .
C15 C14 H14A 124.9 . .
Fe2 C14 H14A 124.9 . .
C14 C15 C11 106.5(6) . .
C14 C15 Fe2 69.8(4) . .
C11 C15 Fe2 68.6(4) . .
C14 C15 H15A 126.7 . .
C11 C15 H15A 126.7 . .
Fe2 C15 H15A 126.7 . .
C17 C16 C20 105.9(8) . .
C17 C16 Fe2 69.3(4) . .
C20 C16 Fe2 69.1(5) . .
C17 C16 H16A 127.0 . .
C20 C16 H16A 127.0 . .
Fe2 C16 H16A 127.0 . .
C18 C17 C16 106.6(8) . .
C18 C17 Fe2 71.3(4) . .
C16 C17 Fe2 69.3(5) . .
C18 C17 H17A 126.6 . .
C16 C17 H17A 126.6 . .
Fe2 C17 H17A 126.6 . .
C19 C18 C17 109.7(8) . .
C19 C18 Fe2 69.9(4) . .
C17 C18 Fe2 69.2(4) . .
C19 C18 H18A 125.1 . .
C17 C18 H18A 125.1 . .
Fe2 C18 H18A 125.1 . .
C20 C19 C18 109.4(8) . .
C20 C19 Fe2 69.9(5) . .
C18 C19 Fe2 70.7(4) . .
C20 C19 H19A 125.3 . .
C18 C19 H19A 125.3 . .
Fe2 C19 H19A 125.3 . .
C19 C20 C16 108.3(8) . .
C19 C20 Fe2 71.5(5) . .
C16 C20 Fe2 69.3(5) . .
C19 C20 H20A 125.8 . .
C16 C20 H20A 125.8 . .
Fe2 C20 H20A 125.8 . .
C5 C23 C3 107.7(8) . .
C5 C23 Fe1 69.9(4) . .
C3 C23 Fe1 68.6(4) . .
C5 C23 H23A 126.1 . .
C3 C23 H23A 126.1 . .
Fe1 C23 H23A 126.1 . .
Te1 C21 Te2 111.1(3) . .
Te1 C21 H21A 109.4 . .
Te2 C21 H21A 109.4 . .
Te1 C21 H21B 109.4 . .
Te2 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 C1 2.070(7) .
Te1 C21 2.154(7) .
Te1 Cu 2.5736(13) .
Te2 C11 2.091(7) .
Te2 C21 2.157(6) .
Te2 Cu 2.6048(13) 1_455
Br Cu 2.4457(15) .
Br Cu 2.5042(15) 2_766
Cu Br 2.5042(15) 2_766
Cu Te2 2.6048(13) 1_655
Cu Cu 2.849(2) 2_766
Fe1 C2 2.031(7) .
Fe1 C9 2.032(8) .
Fe1 C1 2.034(7) .
Fe1 C10 2.038(7) .
Fe1 C3 2.042(7) .
Fe1 C8 2.044(7) .
Fe1 C7 2.054(8) .
Fe1 C6 2.059(8) .
Fe1 C5 2.062(7) .
Fe1 C23 2.065(8) .
Fe2 C20 2.021(8) .
Fe2 C17 2.024(7) .
Fe2 C16 2.025(8) .
Fe2 C11 2.035(7) .
Fe2 C12 2.036(7) .
Fe2 C19 2.042(7) .
Fe2 C14 2.049(7) .
Fe2 C18 2.051(7) .
Fe2 C15 2.052(6) .
Fe2 C13 2.053(7) .
C1 C2 1.442(9) .
C1 C5 1.444(10) .
C2 C3 1.379(11) .
C2 H2A 0.9800 .
C3 C23 1.440(11) .
C3 H3A 0.9800 .
C5 C23 1.412(10) .
C5 H5A 0.9800 .
C6 C10 1.403(13) .
C6 C7 1.436(12) .
C6 H6A 0.9800 .
C7 C8 1.419(13) .
C7 H7A 0.9800 .
C8 C9 1.393(12) .
C8 H8A 0.9800 .
C9 C10 1.430(11) .
C9 H9A 0.9800 .
C10 H10A 0.9800 .
C11 C12 1.439(9) .
C11 C15 1.448(9) .
C12 C13 1.409(11) .
C12 H12A 0.9800 .
C13 C14 1.397(11) .
C13 H13A 0.9800 .
C14 C15 1.407(10) .
C14 H14A 0.9800 .
C15 H15A 0.9800 .
C16 C17 1.432(13) .
C16 C20 1.436(14) .
C16 H16A 0.9800 .
C17 C18 1.378(11) .
C17 H17A 0.9800 .
C18 C19 1.378(11) .
C18 H18A 0.9800 .
C19 C20 1.343(12) .
C19 H19A 0.9800 .
C20 H20A 0.9800 .
C23 H23A 0.9800 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
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
C5 C1 C2 C3 -0.6(8)
Fe1 C1 C2 C3 59.9(5)
Te1 C1 C2 C3 177.5(5)
C5 C1 C2 Fe1 -60.5(5)
Te1 C1 C2 Fe1 117.5(5)
C1 C2 C3 C23 0.4(8)
Fe1 C2 C3 C23 59.6(5)
C1 C2 C3 Fe1 -59.2(5)
C2 C1 C5 C23 0.5(8)
Fe1 C1 C5 C23 -59.2(5)
Te1 C1 C5 C23 -177.6(5)
C2 C1 C5 Fe1 59.7(5)
Te1 C1 C5 Fe1 -118.4(5)
C10 C6 C7 C8 0.1(9)
Fe1 C6 C7 C8 59.2(5)
C10 C6 C7 Fe1 -59.1(6)
C6 C7 C8 C9 -0.4(9)
Fe1 C7 C8 C9 59.0(6)
C6 C7 C8 Fe1 -59.4(5)
C7 C8 C9 C10 0.6(9)
Fe1 C8 C9 C10 60.0(5)
C7 C8 C9 Fe1 -59.4(6)
C7 C6 C10 C9 0.3(9)
Fe1 C6 C10 C9 -59.0(5)
C7 C6 C10 Fe1 59.2(5)
C8 C9 C10 C6 -0.5(9)
Fe1 C9 C10 C6 60.0(6)
C8 C9 C10 Fe1 -60.5(5)
C15 C11 C12 C13 0.3(7)
Fe2 C11 C12 C13 60.2(5)
Te2 C11 C12 C13 173.5(5)
C15 C11 C12 Fe2 -59.9(4)
Te2 C11 C12 Fe2 113.3(5)
C11 C12 C13 C14 -0.2(8)
Fe2 C12 C13 C14 59.2(5)
C11 C12 C13 Fe2 -59.4(5)
C12 C13 C14 C15 0.1(8)
Fe2 C13 C14 C15 58.8(5)
C12 C13 C14 Fe2 -58.8(5)
C13 C14 C15 C11 0.1(8)
Fe2 C14 C15 C11 59.1(4)
C13 C14 C15 Fe2 -58.9(5)
C12 C11 C15 C14 -0.3(7)
Fe2 C11 C15 C14 -59.8(4)
Te2 C11 C15 C14 -173.6(5)
C12 C11 C15 Fe2 59.6(4)
Te2 C11 C15 Fe2 -113.8(5)
C20 C16 C17 C18 2.2(8)
Fe2 C16 C17 C18 61.9(5)
C20 C16 C17 Fe2 -59.7(5)
C16 C17 C18 C19 -2.3(8)
Fe2 C17 C18 C19 58.3(5)
C16 C17 C18 Fe2 -60.6(5)
C17 C18 C19 C20 1.5(9)
Fe2 C18 C19 C20 59.3(6)
C17 C18 C19 Fe2 -57.8(5)
C18 C19 C20 C16 0.0(9)
Fe2 C19 C20 C16 59.8(6)
C18 C19 C20 Fe2 -59.8(6)
C17 C16 C20 C19 -1.4(9)
Fe2 C16 C20 C19 -61.2(6)
C17 C16 C20 Fe2 59.8(5)
C1 C5 C23 C3 -0.3(8)
Fe1 C5 C23 C3 -58.4(5)
C1 C5 C23 Fe1 58.1(5)
C2 C3 C23 C5 -0.1(9)
Fe1 C3 C23 C5 59.2(5)
C2 C3 C23 Fe1 -59.3(5)
