#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:11:03 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300725 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/00/7250091.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_7250091
loop_
_publ_author_name
'Horikoshi, Ryo'
'Inoue, Ryota'
'Sumitani, Ryo'
'Takahashi, Kazuyuki'
'Mochida, Tomoyuki'
_publ_section_title
;
 Synthesis and structural characterization of the racemic and meso forms
 of 2,2′′-dibromo-1,1′′-biferrocenes and their
 mixed-valence salts
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2371
_journal_page_last               2381
_journal_paper_doi               10.1039/D5CE00076A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C20 H16 Br2 Fe2 I7'
_chemical_formula_weight         1416.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2025-02-10 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.410(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.684(2)
_cell_length_b                   11.6577(19)
_cell_length_c                   18.755(3)
_cell_measurement_reflns_used    3214
_cell_measurement_temperature    90.(2)
_cell_measurement_theta_max      28.1873
_cell_measurement_theta_min      2.2779
_cell_volume                     3046.2(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8741
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.28
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    10.680
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.118
_refine_diff_density_min         -1.022
_refine_ls_abs_structure_details
;

Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.018(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4903
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0463
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                4493
_reflns_number_total             4903
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00076a2.cif
_cod_data_source_block           1bI3_2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7250089--7250092.cif.
;
_cod_original_cell_volume        3046.2(9)
_cod_database_code               7250091
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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3206(7) 0.1079(9) 0.6734(5) 0.014(2) Uani d . . . 1 . .
C C2 0.2585(7) 0.0113(9) 0.6681(5) 0.016(2) Uani d . . . 1 . .
C C4 0.2068(8) 0.1532(10) 0.7300(5) 0.025(3) Uani d . . . 1 . .
H H4 0.170556 0.194354 0.755487 0.03 Uiso calc U . R 1 . .
C C3 0.1868(7) 0.0396(10) 0.7020(5) 0.021(2) Uani d U . . 1 . .
H H3 0.135778 -0.00819 0.705135 0.026 Uiso calc U . R 1 . .
C C6 0.4593(7) 0.0135(10) 0.8478(5) 0.018(2) Uani d . . . 1 . .
H H6 0.518162 0.026116 0.83801 0.022 Uiso calc U . R 1 . .
C C10 0.4111(9) 0.0911(11) 0.8821(6) 0.033(3) Uani d . . . 1 . .
H H10 0.432466 0.166322 0.898636 0.04 Uiso calc U . R 1 . .
C C7 0.4021(7) -0.0859(9) 0.8314(5) 0.019(2) Uani d . . . 1 . .
H H7 0.41538 -0.152542 0.807182 0.022 Uiso calc U . R 1 . .
C C9 0.3277(8) 0.0401(10) 0.8879(5) 0.026(3) Uani d U . . 1 . .
H H9 0.283156 0.073677 0.909045 0.031 Uiso calc U . R 1 . .
C C8 0.3220(8) -0.0708(10) 0.8565(5) 0.023(2) Uani d U . . 1 . .
H H8 0.272866 -0.125543 0.852885 0.027 Uiso calc U . R 1 . .
C C11 0.3938(7) 0.1256(9) 0.6362(5) 0.011(2) Uani d U . . 1 . .
C C12 0.4797(7) 0.1932(9) 0.6610(5) 0.016(2) Uani d . . . 1 . .
C C14 0.4632(8) 0.1288(10) 0.5417(5) 0.020(2) Uani d . . . 1 . .
H H14 0.474047 0.116395 0.494981 0.024 Uiso calc U . R 1 . .
C C13 0.5216(7) 0.1948(9) 0.6023(5) 0.020(2) Uani d . . . 1 . .
H H13 0.579076 0.233409 0.603564 0.024 Uiso calc U . R 1 . .
C C17 0.6061(10) -0.0610(12) 0.7248(6) 0.042(4) Uani d . . . 1 . .
H H17 0.620101 -0.036085 0.775384 0.05 Uiso calc U . R 1 . .
C C16 0.5317(9) -0.1355(11) 0.6863(7) 0.035(3) Uani d U . . 1 . .
H H16 0.486881 -0.170928 0.706392 0.042 Uiso calc U . R 1 . .
C C15 0.3864(7) 0.0852(10) 0.5626(5) 0.018(2) Uani d . . . 1 . .
H H15 0.337265 0.036529 0.532709 0.022 Uiso calc U . R 1 . .
C C20 0.5350(10) -0.1479(12) 0.6155(7) 0.048(4) Uani d . . . 1 . .
H H20 0.492096 -0.19319 0.577358 0.058 Uiso calc U . R 1 . .
C C18 0.6557(9) -0.0304(13) 0.6755(10) 0.057(4) Uani d . . . 1 . .
H H18 0.710159 0.018337 0.686135 0.069 Uiso calc U . R 1 . .
C C19 0.6095(12) -0.0855(13) 0.6072(8) 0.058(5) Uani d . . . 1 . .
H H19 0.627081 -0.080177 0.56272 0.07 Uiso calc U . R 1 . .
Br Br1 0.26344(8) -0.12894(10) 0.61987(5) 0.0230(3) Uani d . . . 1 . .
Br Br2 0.52906(8) 0.26667(10) 0.75280(5) 0.0243(3) Uani d . . . 1 . .
Fe Fe1 0.32199(10) 0.04985(13) 0.77759(7) 0.0137(3) Uani d . . . 1 . .
Fe Fe2 0.51677(10) 0.02660(13) 0.63365(7) 0.0137(3) Uani d . . . 1 . .
I I1 0.49982(4) 0.38705(6) 0.44595(3) 0.01447(14) Uani d . . . 1 . .
I I2 0.65553(4) 0.22957(6) 0.42883(3) 0.01298(14) Uani d . . . 1 . .
I I3 0.81006(4) 0.09647(6) 0.41185(3) 0.01634(15) Uani d . . . 1 . .
I I4 0.43699(5) 0.42100(6) 0.26441(3) 0.01750(15) Uani d . . . 1 . .
I I5 0.38986(5) 0.44287(7) 0.11117(3) 0.02553(18) Uani d . . . 1 . .
C C5 0.2883(7) 0.1957(9) 0.7146(5) 0.020(2) Uani d . . . 1 . .
H H5 0.317022 0.268766 0.728644 0.023 Uiso calc U . R 1 . .
I I6 0.61773(4) 0.63188(6) 0.45465(3) 0.01803(16) Uani d . . . 1 . .
I I7 0.71676(5) 0.82991(6) 0.44793(4) 0.02222(17) Uani d . . . 1 . .
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C5 . . 106.5(8) ?
C2 C1 C11 . . 128.5(9) ?
C5 C1 C11 . . 124.5(10) ?
C2 C1 Fe1 . . 67.9(5) ?
C5 C1 Fe1 . . 68.5(5) ?
C11 C1 Fe1 . . 135.0(7) ?
C3 C2 C1 . . 109.3(9) ?
C3 C2 Br1 . . 124.0(8) ?
C1 C2 Br1 . . 126.6(7) ?
C3 C2 Fe1 . . 70.4(6) ?
C1 C2 Fe1 . . 71.0(5) ?
Br1 C2 Fe1 . . 127.3(5) ?
C5 C4 C3 . . 110.0(9) ?
C5 C4 Fe1 . . 69.9(6) ?
C3 C4 Fe1 . . 70.0(6) ?
C5 C4 H4 . . 125.0 ?
C3 C4 H4 . . 125.0 ?
Fe1 C4 H4 . . 126.8 ?
C4 C3 C2 . . 106.5(9) ?
C4 C3 Fe1 . . 69.3(6) ?
C2 C3 Fe1 . . 68.4(6) ?
C4 C3 H3 . . 126.8 ?
C2 C3 H3 . . 126.8 ?
Fe1 C3 H3 . . 127.1 ?
C7 C6 C10 . . 106.0(9) ?
C7 C6 Fe1 . . 68.6(6) ?
C10 C6 Fe1 . . 68.5(6) ?
C7 C6 H6 . . 127.0 ?
C10 C6 H6 . . 127.0 ?
Fe1 C6 H6 . . 127.3 ?
C9 C10 C6 . . 109.8(11) ?
C9 C10 Fe1 . . 70.3(7) ?
C6 C10 Fe1 . . 71.1(6) ?
C9 C10 H10 . . 125.1 ?
C6 C10 H10 . . 125.1 ?
Fe1 C10 H10 . . 125.2 ?
C6 C7 C8 . . 109.1(9) ?
C6 C7 Fe1 . . 71.4(6) ?
C8 C7 Fe1 . . 69.9(6) ?
C6 C7 H7 . . 125.5 ?
C8 C7 H7 . . 125.5 ?
Fe1 C7 H7 . . 124.9 ?
C10 C9 C8 . . 107.2(9) ?
C10 C9 Fe1 . . 69.8(6) ?
C8 C9 Fe1 . . 69.6(5) ?
C10 C9 H9 . . 126.4 ?
C8 C9 H9 . . 126.4 ?
Fe1 C9 H9 . . 125.8 ?
C7 C8 C9 . . 108.0(10) ?
C7 C8 Fe1 . . 69.7(6) ?
C9 C8 Fe1 . . 70.0(6) ?
C7 C8 H8 . . 126.0 ?
C9 C8 H8 . . 126.0 ?
Fe1 C8 H8 . . 125.8 ?
C15 C11 C12 . . 106.6(8) ?
C15 C11 C1 . . 124.7(9) ?
C12 C11 C1 . . 128.5(8) ?
C15 C11 Fe2 . . 67.1(5) ?
C12 C11 Fe2 . . 69.2(6) ?
C1 C11 Fe2 . . 132.7(7) ?
C13 C12 C11 . . 107.9(8) ?
C13 C12 Br2 . . 125.2(8) ?
C11 C12 Br2 . . 127.0(6) ?
C13 C12 Fe2 . . 67.5(6) ?
C11 C12 Fe2 . . 71.6(6) ?
Br2 C12 Fe2 . . 126.3(5) ?
C15 C14 C13 . . 108.0(8) ?
C15 C14 Fe2 . . 71.4(6) ?
C13 C14 Fe2 . . 70.3(6) ?
C15 C14 H14 . . 126.0 ?
C13 C14 H14 . . 126.0 ?
Fe2 C14 H14 . . 123.9 ?
C14 C13 C12 . . 108.3(9) ?
C14 C13 Fe2 . . 69.2(6) ?
C12 C13 Fe2 . . 72.7(6) ?
C14 C13 H13 . . 125.8 ?
C12 C13 H13 . . 125.8 ?
Fe2 C13 H13 . . 123.8 ?
C18 C17 C16 . . 107.6(11) ?
C18 C17 Fe2 . . 69.6(7) ?
C16 C17 Fe2 . . 72.1(6) ?
C18 C17 H17 . . 126.2 ?
C16 C17 H17 . . 126.2 ?
Fe2 C17 H17 . . 123.7 ?
C20 C16 C17 . . 107.9(11) ?
C20 C16 Fe2 . . 70.6(7) ?
C17 C16 Fe2 . . 68.7(7) ?
C20 C16 H16 . . 126.0 ?
C17 C16 H16 . . 126.0 ?
Fe2 C16 H16 . . 126.3 ?
C14 C15 C11 . . 109.2(9) ?
C14 C15 Fe2 . . 68.8(6) ?
C11 C15 Fe2 . . 73.4(5) ?
C14 C15 H15 . . 125.4 ?
C11 C15 H15 . . 125.4 ?
Fe2 C15 H15 . . 123.9 ?
C16 C20 C19 . . 109.5(13) ?
C16 C20 Fe2 . . 71.9(8) ?
C19 C20 Fe2 . . 69.4(9) ?
C16 C20 H20 . . 125.2 ?
C19 C20 H20 . . 125.2 ?
Fe2 C20 H20 . . 125.0 ?
C17 C18 C19 . . 106.7(13) ?
C17 C18 Fe2 . . 70.9(7) ?
C19 C18 Fe2 . . 70.3(8) ?
C17 C18 H18 . . 126.7 ?
C19 C18 H18 . . 126.7 ?
Fe2 C18 H18 . . 123.8 ?
C20 C19 C18 . . 108.3(11) ?
C20 C19 Fe2 . . 72.3(8) ?
C18 C19 Fe2 . . 69.8(8) ?
C20 C19 H19 . . 125.8 ?
C18 C19 H19 . . 125.8 ?
Fe2 C19 H19 . . 123.7 ?
C2 Fe1 C4 . . 68.5(4) ?
C2 Fe1 C5 . . 69.3(4) ?
C4 Fe1 C5 . . 40.4(4) ?
C2 Fe1 C7 . . 109.8(4) ?
C4 Fe1 C7 . . 160.9(5) ?
C5 Fe1 C7 . . 158.4(4) ?
C2 Fe1 C8 . . 118.6(4) ?
C4 Fe1 C8 . . 122.3(4) ?
C5 Fe1 C8 . . 159.8(4) ?
C7 Fe1 C8 . . 40.4(4) ?
C2 Fe1 C10 . . 168.2(4) ?
C4 Fe1 C10 . . 118.2(5) ?
C5 Fe1 C10 . . 108.9(5) ?
C7 Fe1 C10 . . 67.2(4) ?
C8 Fe1 C10 . . 67.2(5) ?
C2 Fe1 C3 . . 41.2(4) ?
C4 Fe1 C3 . . 40.7(4) ?
C5 Fe1 C3 . . 69.1(4) ?
C7 Fe1 C3 . . 125.4(4) ?
C8 Fe1 C3 . . 103.9(4) ?
C10 Fe1 C3 . . 150.1(4) ?
C2 Fe1 C9 . . 150.9(5) ?
C4 Fe1 C9 . . 103.8(4) ?
C5 Fe1 C9 . . 123.8(4) ?
C7 Fe1 C9 . . 67.9(4) ?
C8 Fe1 C9 . . 40.4(4) ?
C10 Fe1 C9 . . 39.9(5) ?
C3 Fe1 C9 . . 114.7(4) ?
C2 Fe1 C1 . . 41.1(4) ?
C4 Fe1 C1 . . 68.5(4) ?
C5 Fe1 C1 . . 41.4(4) ?
C7 Fe1 C1 . . 123.7(4) ?
C8 Fe1 C1 . . 155.6(4) ?
C10 Fe1 C1 . . 130.1(5) ?
C3 Fe1 C1 . . 69.3(4) ?
C9 Fe1 C1 . . 163.9(5) ?
C2 Fe1 C6 . . 130.1(4) ?
C4 Fe1 C6 . . 154.8(5) ?
C5 Fe1 C6 . . 123.2(4) ?
C7 Fe1 C6 . . 40.0(4) ?
C8 Fe1 C6 . . 67.7(4) ?
C10 Fe1 C6 . . 40.4(4) ?
C3 Fe1 C6 . . 164.5(5) ?
C9 Fe1 C6 . . 68.0(4) ?
C1 Fe1 C6 . . 112.7(4) ?
C14 Fe2 C18 . . 125.8(5) ?
C14 Fe2 C13 . . 40.5(4) ?
C18 Fe2 C13 . . 107.4(5) ?
C14 Fe2 C19 . . 106.0(5) ?
C18 Fe2 C19 . . 39.9(6) ?
C13 Fe2 C19 . . 116.9(5) ?
C14 Fe2 C17 . . 164.4(5) ?
C18 Fe2 C17 . . 39.5(5) ?
C13 Fe2 C17 . . 129.6(5) ?
C19 Fe2 C17 . . 65.8(5) ?
C14 Fe2 C15 . . 39.8(4) ?
C18 Fe2 C15 . . 163.3(5) ?
C13 Fe2 C15 . . 67.0(4) ?
C19 Fe2 C15 . . 127.0(6) ?
C17 Fe2 C15 . . 155.6(5) ?
C14 Fe2 C20 . . 117.7(5) ?
C18 Fe2 C20 . . 65.4(6) ?
C13 Fe2 C20 . . 149.6(5) ?
C19 Fe2 C20 . . 38.3(6) ?
C17 Fe2 C20 . . 64.8(5) ?
C15 Fe2 C20 . . 110.8(5) ?
C14 Fe2 C16 . . 150.9(5) ?
C18 Fe2 C16 . . 65.6(5) ?
C13 Fe2 C16 . . 168.6(5) ?
C19 Fe2 C16 . . 64.2(5) ?
C17 Fe2 C16 . . 39.3(5) ?
C15 Fe2 C16 . . 122.3(5) ?
C20 Fe2 C16 . . 37.5(5) ?
C14 Fe2 C12 . . 67.0(4) ?
C18 Fe2 C12 . . 120.2(5) ?
C13 Fe2 C12 . . 39.7(3) ?
C19 Fe2 C12 . . 151.5(6) ?
C17 Fe2 C12 . . 113.3(4) ?
C15 Fe2 C12 . . 66.3(4) ?
C20 Fe2 C12 . . 169.7(5) ?
C16 Fe2 C12 . . 134.6(4) ?
C14 Fe2 C11 . . 66.6(4) ?
C18 Fe2 C11 . . 154.6(6) ?
C13 Fe2 C11 . . 66.5(4) ?
C19 Fe2 C11 . . 165.4(6) ?
C17 Fe2 C11 . . 124.3(4) ?
C15 Fe2 C11 . . 39.4(3) ?
C20 Fe2 C11 . . 132.4(5) ?
C16 Fe2 C11 . . 115.6(4) ?
C12 Fe2 C11 . . 39.2(4) ?
I3 I2 I1 . . 175.67(3) ?
C4 C5 C1 . . 107.7(10) ?
C4 C5 Fe1 . . 69.7(6) ?
C1 C5 Fe1 . . 70.1(6) ?
C4 C5 H5 . . 126.2 ?
C1 C5 H5 . . 126.2 ?
Fe1 C5 H5 . . 125.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.432(15) ?
C1 C5 . 1.449(13) ?
C1 C11 . 1.470(12) ?
C1 Fe1 . 2.061(8) ?
C2 C3 . 1.430(13) ?
C2 Br1 . 1.881(11) ?
C2 Fe1 . 2.020(9) ?
C4 C5 . 1.407(14) ?
C4 C3 . 1.421(16) ?
C4 Fe1 . 2.038(10) ?
C4 H4 . 0.95 ?
C3 Fe1 . 2.047(10) ?
C3 H3 . 0.95 ?
C6 C7 . 1.407(15) ?
C6 C10 . 1.422(15) ?
C6 Fe1 . 2.074(10) ?
C6 H6 . 0.95 ?
C10 C9 . 1.396(16) ?
C10 Fe1 . 2.041(12) ?
C10 H10 . 0.95 ?
C7 C8 . 1.409(14) ?
C7 Fe1 . 2.039(10) ?
C7 H7 . 0.95 ?
C9 C8 . 1.412(15) ?
C9 Fe1 . 2.047(9) ?
C9 H9 . 0.95 ?
C8 Fe1 . 2.041(10) ?
C8 H8 . 0.95 ?
C11 C15 . 1.428(12) ?
C11 C12 . 1.434(13) ?
C11 Fe2 . 2.155(10) ?
C12 C13 . 1.421(12) ?
C12 Br2 . 1.853(9) ?
C12 Fe2 . 2.123(11) ?
C14 C15 . 1.401(13) ?
C14 C13 . 1.416(14) ?
C14 Fe2 . 2.039(10) ?
C14 H14 . 0.95 ?
C13 Fe2 . 2.054(10) ?
C13 H13 . 0.95 ?
C17 C18 . 1.391(17) ?
C17 C16 . 1.404(18) ?
C17 Fe2 . 2.067(11) ?
C17 H17 . 0.95 ?
C16 C20 . 1.352(16) ?
C16 Fe2 . 2.111(12) ?
C16 H16 . 0.95 ?
C15 Fe2 . 2.072(10) ?
C15 H15 . 0.95 ?
C20 C19 . 1.36(2) ?
C20 Fe2 . 2.094(14) ?
C20 H20 . 0.95 ?
C18 C19 . 1.40(2) ?
C18 Fe2 . 2.051(13) ?
C18 H18 . 0.95 ?
C19 Fe2 . 2.057(13) ?
C19 H19 . 0.95 ?
Fe1 C5 . 2.040(10) ?
I1 I2 . 3.0273(10) ?
I2 I3 . 2.8485(10) ?
I4 I5 . 2.7473(9) ?
C5 H5 . 0.95 ?
I6 I7 . 2.7523(10) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 C1 C2 C3 . . . . 2.5(11) ?
C11 C1 C2 C3 . . . . -169.0(9) ?
Fe1 C1 C2 C3 . . . . 60.3(7) ?
C5 C1 C2 Br1 . . . . 179.2(7) ?
C11 C1 C2 Br1 . . . . 7.8(15) ?
Fe1 C1 C2 Br1 . . . . -122.9(8) ?
C5 C1 C2 Fe1 . . . . -57.8(6) ?
C11 C1 C2 Fe1 . . . . 130.7(10) ?
C5 C4 C3 C2 . . . . 0.0(11) ?
Fe1 C4 C3 C2 . . . . -58.5(7) ?
C5 C4 C3 Fe1 . . . . 58.5(7) ?
C1 C2 C3 C4 . . . . -1.5(11) ?
Br1 C2 C3 C4 . . . . -178.4(7) ?
Fe1 C2 C3 C4 . . . . 59.1(7) ?
C1 C2 C3 Fe1 . . . . -60.7(7) ?
Br1 C2 C3 Fe1 . . . . 122.4(7) ?
C7 C6 C10 C9 . . . . 1.1(12) ?
Fe1 C6 C10 C9 . . . . 59.8(8) ?
C7 C6 C10 Fe1 . . . . -58.7(7) ?
C10 C6 C7 C8 . . . . -1.3(11) ?
Fe1 C6 C7 C8 . . . . -59.9(7) ?
C10 C6 C7 Fe1 . . . . 58.6(7) ?
C6 C10 C9 C8 . . . . -0.5(12) ?
Fe1 C10 C9 C8 . . . . 59.8(7) ?
C6 C10 C9 Fe1 . . . . -60.3(7) ?
C6 C7 C8 C9 . . . . 1.1(11) ?
Fe1 C7 C8 C9 . . . . -59.8(7) ?
C6 C7 C8 Fe1 . . . . 60.9(7) ?
C10 C9 C8 C7 . . . . -0.3(11) ?
Fe1 C9 C8 C7 . . . . 59.6(7) ?
C10 C9 C8 Fe1 . . . . -60.0(7) ?
C2 C1 C11 C15 . . . . 34.2(16) ?
C5 C1 C11 C15 . . . . -135.9(11) ?
Fe1 C1 C11 C15 . . . . 130.8(10) ?
C2 C1 C11 C12 . . . . -152.3(11) ?
C5 C1 C11 C12 . . . . 37.6(15) ?
Fe1 C1 C11 C12 . . . . -55.7(16) ?
C2 C1 C11 Fe2 . . . . -55.6(14) ?
C5 C1 C11 Fe2 . . . . 134.3(9) ?
Fe1 C1 C11 Fe2 . . . . 41.0(15) ?
C15 C11 C12 C13 . . . . 1.1(12) ?
C1 C11 C12 C13 . . . . -173.3(9) ?
Fe2 C11 C12 C13 . . . . 58.0(7) ?
C15 C11 C12 Br2 . . . . -179.0(8) ?
C1 C11 C12 Br2 . . . . 6.6(16) ?
Fe2 C11 C12 Br2 . . . . -122.1(9) ?
C15 C11 C12 Fe2 . . . . -56.8(7) ?
C1 C11 C12 Fe2 . . . . 128.7(10) ?
C15 C14 C13 C12 . . . . -0.9(12) ?
Fe2 C14 C13 C12 . . . . -62.6(7) ?
C15 C14 C13 Fe2 . . . . 61.8(8) ?
C11 C12 C13 C14 . . . . -0.2(12) ?
Br2 C12 C13 C14 . . . . 179.9(8) ?
Fe2 C12 C13 C14 . . . . 60.4(8) ?
C11 C12 C13 Fe2 . . . . -60.5(7) ?
Br2 C12 C13 Fe2 . . . . 119.5(8) ?
C18 C17 C16 C20 . . . . -1.0(14) ?
Fe2 C17 C16 C20 . . . . 59.9(9) ?
C18 C17 C16 Fe2 . . . . -60.9(9) ?
C13 C14 C15 C11 . . . . 1.6(12) ?
Fe2 C14 C15 C11 . . . . 62.7(7) ?
C13 C14 C15 Fe2 . . . . -61.1(7) ?
C12 C11 C15 C14 . . . . -1.7(12) ?
C1 C11 C15 C14 . . . . 173.0(9) ?
Fe2 C11 C15 C14 . . . . -59.8(7) ?
C12 C11 C15 Fe2 . . . . 58.1(7) ?
C1 C11 C15 Fe2 . . . . -127.1(9) ?
C17 C16 C20 C19 . . . . 0.8(15) ?
Fe2 C16 C20 C19 . . . . 59.5(10) ?
C17 C16 C20 Fe2 . . . . -58.7(9) ?
C16 C17 C18 C19 . . . . 0.9(15) ?
Fe2 C17 C18 C19 . . . . -61.6(10) ?
C16 C17 C18 Fe2 . . . . 62.5(8) ?
C16 C20 C19 C18 . . . . -0.2(17) ?
Fe2 C20 C19 C18 . . . . 60.8(10) ?
C16 C20 C19 Fe2 . . . . -61.0(10) ?
C17 C18 C19 C20 . . . . -0.5(17) ?
Fe2 C18 C19 C20 . . . . -62.4(10) ?
C17 C18 C19 Fe2 . . . . 61.9(9) ?
C3 C4 C5 C1 . . . . 1.5(11) ?
Fe1 C4 C5 C1 . . . . 60.1(7) ?
C3 C4 C5 Fe1 . . . . -58.6(7) ?
C2 C1 C5 C4 . . . . -2.4(11) ?
C11 C1 C5 C4 . . . . 169.5(9) ?
Fe1 C1 C5 C4 . . . . -59.9(7) ?
C2 C1 C5 Fe1 . . . . 57.4(6) ?
C11 C1 C5 Fe1 . . . . -130.6(9) ?
