#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/22/7032267.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_7032267
loop_
_publ_author_name
'Pfaff, Ulrike'
'Filipczyk, Grzegorz'
'Hildebrandt, Alexander'
'Korb, Marcus'
'Lang, Heinrich'
_publ_section_title
;
 1,3,5-Triferrocenyl-2,4,6-tris(ethynylferrocenyl)-benzene - a new member
 of the family of multiferrocenyl-functionalized cyclic systems.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16310
_journal_page_last               16321
_journal_paper_doi               10.1039/c4dt02307b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C60 H36 Cl6 Fe4 I2'
_chemical_formula_sum            'C60 H36 Cl6 Fe4 I2'
_chemical_formula_weight         1446.79
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 119.178(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.984(2)
_cell_length_b                   9.9891(4)
_cell_length_c                   20.7362(17)
_cell_measurement_reflns_used    4653
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      26.5650
_cell_measurement_theta_min      3.6750
_cell_volume                     5061.0(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), CIFTAB (Sheldrick, 1997)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      110.00(10)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12898
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.978
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.703
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_description       plate
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.850
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4411
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.1032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1205P)²+150.5405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2686
_refine_ls_wR_factor_ref         0.2784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3666
_reflns_number_total             4411
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02307b2.cif
_cod_data_source_block           UPCFcICl
_cod_depositor_comments
'Adding full bibliography for 7032266--7032268.cif.'
_cod_original_cell_volume        5061.0(7)
_cod_original_formula_sum        'C60 H0 H36 Cl6 Fe4 I2'
_cod_database_code               7032267
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
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'
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
C1 C -0.2280(5) 0.3885(13) -0.2628(6) 0.046(3) Uani 1 1 d . . . . .
H1 H -0.1949 0.3743 -0.2201 0.056 Uiso 0.3609 1 calc R U P A 2
C2 C -0.2479(5) 0.3199(12) -0.3321(7) 0.047(3) Uani 1 1 d . . . . .
H2 H -0.2298 0.2532 -0.3430 0.056 Uiso 1 1 calc R U . . .
C3 C -0.3000(5) 0.3725(13) -0.3805(7) 0.042(3) Uani 1 1 d . . . . .
H3 H -0.3228 0.3445 -0.4288 0.050 Uiso 1 1 calc R U . . .
C4 C -0.3119(5) 0.4745(13) -0.3436(8) 0.051(3) Uani 1 1 d . . . . .
H4 H -0.3433 0.5271 -0.3644 0.061 Uiso 1 1 calc R U . . .
C5 C -0.2701(6) 0.4843(13) -0.2728(8) 0.052(3) Uani 1 1 d . . . . .
H5 H -0.2688 0.5424 -0.2370 0.062 Uiso 1 1 calc R U . . .
C6 C -0.1705(6) 0.616(2) -0.3150(8) 0.072(5) Uani 1 1 d . . . . .
H6 H -0.1378 0.5996 -0.2719 0.087 Uiso 0.6391 1 calc R U P B 1
C7 C -0.1894(6) 0.5459(16) -0.3863(9) 0.062(4) Uani 1 1 d . . . . .
H7 H -0.1719 0.4779 -0.3973 0.075 Uiso 1 1 calc R U . . .
C8 C -0.2403(5) 0.6066(13) -0.4336(6) 0.042(3) Uani 1 1 d . . . . .
H8 H -0.2629 0.5859 -0.4832 0.050 Uiso 1 1 calc R U . . .
C9 C -0.2507(6) 0.7010(13) -0.3942(9) 0.056(3) Uani 1 1 d . . . . .
H9 H -0.2820 0.7538 -0.4128 0.067 Uiso 1 1 calc R U . . .
C10 C -0.2081(8) 0.7060(18) -0.3231(10) 0.079(6) Uani 1 1 d . . . . .
H10 H -0.2058 0.7634 -0.2864 0.095 Uiso 1 1 calc R U . . .
C11 C -0.1140(5) 0.8097(12) 0.1404(8) 0.046(3) Uani 1 1 d . . . . .
C12 C -0.1654(6) 0.8762(13) 0.0987(8) 0.051(3) Uani 1 1 d . . . . .
H12 H -0.1908 0.8581 0.0497 0.061 Uiso 1 1 calc R U . . .
C13 C -0.1718(6) 0.9744(12) 0.1439(8) 0.050(3) Uani 1 1 d . . . . .
H13 H -0.2016 1.0310 0.1305 0.059 Uiso 1 1 calc R U . . .
C14 C -0.1230(6) 0.9679(12) 0.2139(7) 0.047(3) Uani 1 1 d . . . . .
H14 H -0.1154 1.0212 0.2546 0.056 Uiso 1 1 calc R U . . .
C15 C -0.0873(6) 0.8660(12) 0.2118(7) 0.048(3) Uani 1 1 d . . . . .
H15 H -0.0532 0.8418 0.2503 0.058 Uiso 1 1 calc R U . . .
C16 C -0.0589(5) 1.0367(11) 0.0803(6) 0.037(3) Uani 1 1 d . . . . .
H16 H -0.0457 0.9687 0.0626 0.045 Uiso 1 1 calc R U . . .
C17 C -0.1106(4) 1.1011(12) 0.0392(6) 0.037(2) Uani 1 1 d . . . . .
H17 H -0.1369 1.0841 -0.0094 0.044 Uiso 1 1 calc R U . . .
C18 C -0.1140(5) 1.1966(11) 0.0877(6) 0.039(3) Uani 1 1 d . . . . .
H18 H -0.1437 1.2528 0.0756 0.046 Uiso 1 1 calc R U . . .
C19 C -0.0669(5) 1.1935(11) 0.1550(6) 0.036(2) Uani 1 1 d . . . . .
H19 H -0.0592 1.2469 0.1956 0.043 Uiso 1 1 calc R U . . .
C20 C -0.0311(5) 1.0919(12) 0.1513(6) 0.039(3) Uani 1 1 d . . . . .
H20 H 0.0035 1.0682 0.1889 0.047 Uiso 1 1 calc R U . . .
C23 C -0.0954(6) 0.7051(14) 0.1132(8) 0.057(4) Uani 1 1 d . . . . .
C24 C -0.0799(5) 0.6146(13) 0.0893(8) 0.051(3) Uani 1 1 d . . . . .
Fe1 Fe -0.24159(6) 0.51982(16) -0.34507(8) 0.0330(4) Uani 1 1 d . . . . .
Fe2 Fe -0.10427(6) 1.01012(14) 0.13187(9) 0.0307(4) Uani 1 1 d . . . . .
C25 C -0.1002(2) 0.3805(9) -0.0612(3) 0.031(3) Uani 0.64 1 d DG U P C 1
C26 C -0.1086(2) 0.4776(9) -0.0198(4) 0.033(2) Uani 0.64 1 d DG U P C 1
C27 C -0.0678(3) 0.5055(9) 0.0518(4) 0.031(3) Uani 0.64 1 d DG U P C 1
C28 C -0.0185(3) 0.4362(9) 0.0819(3) 0.026(3) Uani 0.64 1 d DG U P C 1
C29 C -0.0100(3) 0.3391(9) 0.0405(4) 0.033(3) Uani 0.64 1 d DG U P C 1
C30 C -0.0509(3) 0.3112(9) -0.0310(4) 0.032(3) Uani 0.64 1 d DG U P C 1
C21 C -0.1809(7) 0.3685(18) -0.1956(9) 0.036(3) Uani 0.64 1 d . U P C 1
C22 C -0.1424(6) 0.3605(17) -0.1346(9) 0.033(3) Uani 0.64 1 d . U P C 1
Cl1 Cl -0.0409(2) 0.1889(5) -0.0817(3) 0.0486(12) Uani 0.64 1 d D U P C 1
Cl2 Cl -0.17172(16) 0.5514(5) -0.0528(2) 0.0401(10) Uani 0.64 1 d D U P C 1
Cl3 Cl 0.0317(2) 0.4801(6) 0.1707(3) 0.0188(10) Uani 0.39 1 d . U P C 1
Cl3A Cl 0.0058(4) 0.5048(10) 0.1642(5) 0.0188(10) Uani 0.25 1 d . U P C 1
I1 I 0.06504(5) 0.23626(15) 0.08670(9) 0.0458(4) Uani 0.64 1 d D U P C 1
C29' C -0.0397(5) 0.3491(16) -0.0010(5) 0.038(6) Uani 0.36 1 d DG U P C 2
C30' C -0.0722(5) 0.4461(16) 0.0066(6) 0.030(4) Uani 0.36 1 d DG U P C 2
C25' C -0.0540(6) 0.5107(16) 0.0740(7) 0.032(4) Uani 0.36 1 d DG U P C 2
C26' C -0.0035(6) 0.4783(17) 0.1336(5) 0.033(2) Uani 0.36 1 d G U P C 2
C27' C 0.0290(5) 0.3812(16) 0.1259(5) 0.027(4) Uani 0.36 1 d DG U P C 2
C28' C 0.0109(5) 0.3166(16) 0.0586(6) 0.029(6) Uani 0.36 1 d DG U P C 2
I1' I -0.06733(13) 0.2435(3) -0.10102(15) 0.0578(7) Uani 0.36 1 d D U P C 2
Cl1' Cl -0.1342(6) 0.4906(19) -0.0666(8) 0.0486(12) Uani 0.16 1 d D U P C 2
Cl1A Cl -0.1317(6) 0.5236(17) -0.0421(10) 0.0486(12) Uani 0.2 1 d D . P C 2
Cl2' Cl 0.0153(4) 0.5576(11) 0.2147(6) 0.065(3) Uani 0.36 1 d . U P C 2
Cl3' Cl 0.0478(6) 0.1866(14) 0.0498(9) 0.096(5) Uani 0.36 1 d D U P C 2
C21' C -0.1224(14) 0.638(4) -0.2458(18) 0.046(8) Uani 0.36 1 d . U P D 2
C22' C 0.0803(13) 0.362(3) 0.1883(17) 0.040(7) Uani 0.3601 1 d . U P C 2
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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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
C21 C1 C2 130.6(13) . .
C21 C1 C5 123.1(13) . .
C2 C1 C5 106.2(11) . .
C21 C1 Fe1 129.1(11) . .
C2 C1 Fe1 69.3(7) . .
C5 C1 Fe1 69.4(7) . .
C2 C1 H1 126.9 . .
C5 C1 H1 126.9 . .
Fe1 C1 H1 126.0 . .
C3 C2 C1 107.2(11) . .
C3 C2 Fe1 70.5(7) . .
C1 C2 Fe1 69.4(7) . .
C3 C2 H2 126.4 . .
C1 C2 H2 126.4 . .
Fe1 C2 H2 125.3 . .
C2 C3 C4 108.6(11) . .
C2 C3 Fe1 69.2(7) . .
C4 C3 Fe1 69.1(7) . .
C2 C3 H3 125.7 . .
C4 C3 H3 125.7 . .
Fe1 C3 H3 127.6 . .
C5 C4 C3 109.4(12) . .
C5 C4 Fe1 70.9(7) . .
C3 C4 Fe1 70.6(7) . .
C5 C4 H4 125.3 . .
C3 C4 H4 125.3 . .
Fe1 C4 H4 124.8 . .
C4 C5 C1 108.4(12) . .
C4 C5 Fe1 70.0(7) . .
C1 C5 Fe1 68.9(7) . .
C4 C5 H5 125.8 . .
C1 C5 H5 125.8 . .
Fe1 C5 H5 126.9 . .
C10 C6 C21' 109(2) . .
C10 C6 C7 108.5(13) . .
C21' C6 C7 141(2) . .
C10 C6 Fe1 71.5(9) . .
C21' C6 Fe1 133.7(16) . .
C7 C6 Fe1 69.4(8) . .
C10 C6 H6 125.7 . .
C7 C6 H6 125.7 . .
Fe1 C6 H6 125.0 . .
C8 C7 C6 103.9(13) . .
C8 C7 Fe1 70.1(7) . .
C6 C7 Fe1 67.8(7) . .
C8 C7 H7 128.0 . .
C6 C7 H7 128.0 . .
Fe1 C7 H7 125.6 . .
C9 C8 C7 108.5(12) . .
C9 C8 Fe1 69.7(7) . .
C7 C8 Fe1 69.4(7) . .
C9 C8 H8 125.8 . .
C7 C8 H8 125.8 . .
Fe1 C8 H8 126.7 . .
C8 C9 C10 109.9(14) . .
C8 C9 Fe1 71.0(7) . .
C10 C9 Fe1 70.3(9) . .
C8 C9 H9 125.1 . .
C10 C9 H9 125.1 . .
Fe1 C9 H9 125.2 . .
C6 C10 C9 109.3(15) . .
C6 C10 Fe1 70.1(10) . .
C9 C10 Fe1 70.2(8) . .
C6 C10 H10 125.4 . .
C9 C10 H10 125.4 . .
Fe1 C10 H10 126.0 . .
C23 C11 C15 127.5(13) . .
C23 C11 C12 124.3(13) . .
C15 C11 C12 108.2(11) . .
C23 C11 Fe2 127.2(9) . .
C15 C11 Fe2 71.1(7) . .
C12 C11 Fe2 68.3(7) . .
C13 C12 C11 109.5(13) . .
C13 C12 Fe2 71.1(7) . .
C11 C12 Fe2 70.4(7) . .
C13 C12 H12 125.2 . .
C11 C12 H12 125.2 . .
Fe2 C12 H12 124.8 . .
C12 C13 C14 105.7(12) . .
C12 C13 Fe2 67.8(7) . .
C14 C13 Fe2 69.5(7) . .
C12 C13 H13 127.1 . .
C14 C13 H13 127.1 . .
Fe2 C13 H13 127.0 . .
C13 C14 C15 109.5(11) . .
C13 C14 Fe2 69.7(6) . .
C15 C14 Fe2 70.1(7) . .
C13 C14 H14 125.2 . .
C15 C14 H14 125.2 . .
Fe2 C14 H14 126.5 . .
C11 C15 C14 107.1(12) . .
C11 C15 Fe2 68.8(7) . .
C14 C15 Fe2 69.0(7) . .
C11 C15 H15 126.5 . .
C14 C15 H15 126.5 . .
Fe2 C15 H15 127.3 . .
C20 C16 C17 109.4(10) . .
C20 C16 Fe2 70.6(6) . .
C17 C16 Fe2 70.2(6) . .
C20 C16 H16 125.3 . .
C17 C16 H16 125.3 . .
Fe2 C16 H16 125.5 . .
C16 C17 C18 106.2(10) . .
C16 C17 Fe2 69.0(6) . .
C18 C17 Fe2 69.0(6) . .
C16 C17 H17 126.9 . .
C18 C17 H17 126.9 . .
Fe2 C17 H17 126.7 . .
C19 C18 C17 109.9(10) . .
C19 C18 Fe2 70.8(7) . .
C17 C18 Fe2 70.3(6) . .
C19 C18 H18 125.0 . .
C17 C18 H18 125.0 . .
Fe2 C18 H18 125.4 . .
C18 C19 C20 107.9(10) . .
C18 C19 Fe2 69.8(7) . .
C20 C19 Fe2 69.5(6) . .
C18 C19 H19 126.1 . .
C20 C19 H19 126.1 . .
Fe2 C19 H19 126.2 . .
C16 C20 C19 106.7(10) . .
C16 C20 Fe2 69.4(6) . .
C19 C20 Fe2 69.1(6) . .
C16 C20 H20 126.7 . .
C19 C20 H20 126.7 . .
Fe2 C20 H20 126.5 . .
C24 C23 C11 179.3(18) . .
C23 C24 C25' 169.9(16) . .
C23 C24 C27 172.8(15) . .
C6 Fe1 C4 156.7(7) . .
C6 Fe1 C9 66.1(7) . .
C4 Fe1 C9 108.6(5) . .
C6 Fe1 C10 38.4(7) . .
C4 Fe1 C10 123.0(7) . .
C9 Fe1 C10 39.5(7) . .
C6 Fe1 C1 107.2(6) . .
C4 Fe1 C1 68.3(5) . .
C9 Fe1 C1 157.1(6) . .
C10 Fe1 C1 121.7(7) . .
C6 Fe1 C2 124.3(7) . .
C4 Fe1 C2 68.4(5) . .
C9 Fe1 C2 160.6(6) . .
C10 Fe1 C2 158.3(7) . .
C1 Fe1 C2 41.4(5) . .
C6 Fe1 C7 42.8(7) . .
C4 Fe1 C7 158.7(7) . .
C9 Fe1 C7 67.4(6) . .
C10 Fe1 C7 68.3(7) . .
C1 Fe1 C7 123.7(6) . .
C2 Fe1 C7 107.9(6) . .
C6 Fe1 C5 122.4(6) . .
C4 Fe1 C5 39.1(6) . .
C9 Fe1 C5 121.6(6) . .
C10 Fe1 C5 107.3(6) . .
C1 Fe1 C5 41.7(5) . .
C2 Fe1 C5 69.0(5) . .
C7 Fe1 C5 161.2(6) . .
C6 Fe1 C8 68.2(5) . .
C4 Fe1 C8 123.2(5) . .
C9 Fe1 C8 39.3(5) . .
C10 Fe1 C8 66.8(6) . .
C1 Fe1 C8 161.3(5) . .
C2 Fe1 C8 125.1(5) . .
C7 Fe1 C8 40.5(5) . .
C5 Fe1 C8 156.3(5) . .
C6 Fe1 C3 161.3(7) . .
C4 Fe1 C3 40.3(5) . .
C9 Fe1 C3 125.2(6) . .
C10 Fe1 C3 159.6(7) . .
C1 Fe1 C3 68.2(5) . .
C2 Fe1 C3 40.3(5) . .
C7 Fe1 C3 123.4(6) . .
C5 Fe1 C3 67.0(5) . .
C8 Fe1 C3 110.0(5) . .
C12 Fe2 C16 123.5(5) . .
C12 Fe2 C18 123.4(5) . .
C16 Fe2 C18 68.0(5) . .
C12 Fe2 C11 41.3(5) . .
C16 Fe2 C11 108.5(4) . .
C18 Fe2 C11 160.6(5) . .
C12 Fe2 C19 158.1(5) . .
C16 Fe2 C19 68.2(4) . .
C18 Fe2 C19 39.4(4) . .
C11 Fe2 C19 158.8(5) . .
C12 Fe2 C17 107.7(5) . .
C16 Fe2 C17 40.8(4) . .
C18 Fe2 C17 40.7(5) . .
C11 Fe2 C17 124.2(5) . .
C19 Fe2 C17 67.9(4) . .
C12 Fe2 C20 158.9(5) . .
C16 Fe2 C20 40.1(5) . .
C18 Fe2 C20 68.0(4) . .
C11 Fe2 C20 122.4(5) . .
C19 Fe2 C20 41.5(4) . .
C17 Fe2 C20 68.4(4) . .
C12 Fe2 C14 68.2(5) . .
C16 Fe2 C14 159.7(5) . .
C18 Fe2 C14 122.0(5) . .
C11 Fe2 C14 68.1(5) . .
C19 Fe2 C14 107.3(5) . .
C17 Fe2 C14 157.7(5) . .
C20 Fe2 C14 123.5(5) . .
C12 Fe2 C13 41.1(5) . .
C16 Fe2 C13 158.7(6) . .
C18 Fe2 C13 106.5(5) . .
C11 Fe2 C13 69.5(5) . .
C19 Fe2 C13 121.5(5) . .
C17 Fe2 C13 121.6(5) . .
C20 Fe2 C13 159.0(5) . .
C14 Fe2 C13 40.8(6) . .
C12 Fe2 C15 68.6(6) . .
C16 Fe2 C15 123.6(5) . .
C18 Fe2 C15 157.9(5) . .
C11 Fe2 C15 40.1(5) . .
C19 Fe2 C15 122.9(5) . .
C17 Fe2 C15 160.0(5) . .
C20 Fe2 C15 107.6(5) . .
C14 Fe2 C15 40.9(5) . .
C13 Fe2 C15 69.3(6) . .
C26 C25 C30 120.0 . .
C26 C25 C22 117.3(8) . .
C30 C25 C22 122.6(8) . .
C27 C26 C25 120.0 . .
C27 C26 Cl2 119.3(4) . .
C25 C26 Cl2 120.3(4) . .
C26 C27 C28 120.0 . .
C26 C27 C24 115.5(7) . .
C28 C27 C24 124.4(7) . .
C26 C27 Cl3A 166.6(4) . .
C28 C27 Cl3A 47.3(4) . .
C24 C27 Cl3A 77.5(7) . .
C29 C28 C27 120.0 . .
C29 C28 Cl3A 145.2(5) . .
C27 C28 Cl3A 94.4(5) . .
C29 C28 Cl3 122.4(4) . .
C27 C28 Cl3 117.6(4) . .
Cl3A C28 Cl3 24.1(3) . .
C28 C29 C30 120.0 . .
C28 C29 I1 119.5(3) . .
C30 C29 I1 120.5(3) . .
C29 C30 C25 120.0 . .
C29 C30 Cl1 120.0(4) . .
C25 C30 Cl1 120.0(4) . .
C22 C21 C1 173.2(19) . .
C21 C22 C25 167.3(18) . .
Cl3A Cl3 C28 70.5(9) . .
Cl3 Cl3A C28 85.4(10) . .
Cl3 Cl3A C27 122.1(11) . .
C28 Cl3A C27 38.3(3) . .
C30' C29' C28' 120.0 . .
C30' C29' I1' 121.0(5) . .
C28' C29' I1' 119.0(5) . .
C25' C30' C29' 120.0 . .
C25' C30' Cl1A 99.3(8) . .
C29' C30' Cl1A 140.7(8) . .
C25' C30' Cl1' 119.0(5) . .
C29' C30' Cl1' 121.0(5) . .
Cl1A C30' Cl1' 19.7(7) . .
C30' C25' C26' 120.0 . .
C30' C25' C24 127.0(10) . .
C26' C25' C24 112.9(9) . .
C27' C26' C25' 120.0 . .
C27' C26' Cl2' 122.4(8) . .
C25' C26' Cl2' 117.5(8) . .
C26' C27' C28' 120.0 . .
C26' C27' C22' 115.0(16) . .
C28' C27' C22' 124.9(16) . .
C27' C28' C29' 120.0 . .
C27' C28' Cl3' 120.8(7) . .
C29' C28' Cl3' 119.0(7) . .
Cl1A Cl1' C30' 74.7(16) . .
Cl1' Cl1A C30' 85.6(16) . .
C26' Cl2' Cl2' 133.0(10) . 2
C22' C21' C6 170(4) 5_565 .
C21' C22' C27' 171(4) 5_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C21 1.39(2) .
C1 C2 1.437(18) .
C1 C5 1.452(18) .
C1 Fe1 2.036(12) .
C1 H1 0.9300 .
C2 C3 1.408(17) .
C2 Fe1 2.034(12) .
C2 H2 0.9300 .
C3 C4 1.407(18) .
C3 Fe1 2.051(12) .
C3 H3 0.9300 .
C4 C5 1.36(2) .
C4 Fe1 2.032(13) .
C4 H4 0.9300 .
C5 Fe1 2.043(12) .
C5 H5 0.9300 .
C6 C10 1.33(3) .
C6 C21' 1.43(4) .
C6 C7 1.48(2) .
C6 Fe1 2.015(14) .
C6 H6 0.9300 .
C7 C8 1.413(19) .
C7 Fe1 2.037(13) .
C7 H7 0.9300 .
C8 C9 1.370(19) .
C8 Fe1 2.047(11) .
C8 H8 0.9300 .
C9 C10 1.37(2) .
C9 Fe1 2.031(13) .
C9 H9 0.9300 .
C10 Fe1 2.032(15) .
C10 H10 0.9300 .
C11 C23 1.403(18) .
C11 C15 1.410(18) .
C11 C12 1.430(19) .
C11 Fe2 2.039(12) .
C12 C13 1.427(17) .
C12 Fe2 2.011(12) .
C12 H12 0.9300 .
C13 C14 1.43(2) .
C13 Fe2 2.055(11) .
C13 H13 0.9300 .
C14 C15 1.441(17) .
C14 Fe2 2.053(12) .
C14 H14 0.9300 .
C15 Fe2 2.069(12) .
C15 H15 0.9300 .
C16 C20 1.401(16) .
C16 C17 1.425(16) .
C16 Fe2 2.037(10) .
C16 H16 0.9300 .
C17 C18 1.421(16) .
C17 Fe2 2.053(11) .
C17 H17 0.9300 .
C18 C19 1.377(16) .
C18 Fe2 2.035(11) .
C18 H18 0.9300 .
C19 C20 1.452(16) .
C19 Fe2 2.047(11) .
C19 H19 0.9300 .
C20 Fe2 2.053(11) .
C20 H20 0.9300 .
C23 C24 1.208(19) .
C24 C25' 1.388(16) .
C24 C27 1.472(14) .
C25 C26 1.3900 .
C25 C30 1.3900 .
C25 C22 1.413(17) .
C26 C27 1.3900 .
C26 Cl2 1.717(5) .
C27 C28 1.3900 .
C27 Cl3A 2.236(11) .
C28 C29 1.3900 .
C28 Cl3A 1.647(11) .
C28 Cl3 1.741(7) .
C29 C30 1.3900 .
C29 I1 2.103(4) .
C30 Cl1 1.721(5) .
C21 C22 1.20(2) .
Cl3 Cl3A 0.714(9) .
C29' C30' 1.3900 .
C29' C28' 1.3900 .
C29' I1' 2.108(7) .
C30' C25' 1.3900 .
C30' Cl1A 1.660(15) .
C30' Cl1' 1.716(6) .
C25' C26' 1.3900 .
C26' C27' 1.3900 .
C26' Cl2' 1.694(13) .
C27' C28' 1.3900 .
C27' C22' 1.40(3) .
C28' Cl3' 1.724(8) .
Cl1' Cl1A 0.58(2) .
Cl2' Cl2' 2.03(2) 2
C21' C22' 1.20(4) 5_565
C22' C21' 1.20(4) 5_565
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_4
C21 C1 C2 C3 175.0(14) .
C5 C1 C2 C3 -0.7(13) .
Fe1 C1 C2 C3 -60.6(8) .
C21 C1 C2 Fe1 -124.4(16) .
C5 C1 C2 Fe1 59.9(8) .
C1 C2 C3 C4 2.0(14) .
Fe1 C2 C3 C4 -58.0(9) .
C1 C2 C3 Fe1 59.9(8) .
C2 C3 C4 C5 -2.5(14) .
Fe1 C3 C4 C5 -60.5(9) .
C2 C3 C4 Fe1 58.0(8) .
C3 C4 C5 C1 2.0(14) .
Fe1 C4 C5 C1 -58.3(9) .
C3 C4 C5 Fe1 60.3(9) .
C21 C1 C5 C4 -176.9(13) .
C2 C1 C5 C4 -0.8(14) .
Fe1 C1 C5 C4 59.0(9) .
C21 C1 C5 Fe1 124.1(14) .
C2 C1 C5 Fe1 -59.8(8) .
C10 C6 C7 C8 0.4(16) .
C21' C6 C7 C8 -163(3) .
Fe1 C6 C7 C8 61.4(9) .
C10 C6 C7 Fe1 -61.0(11) .
C21' C6 C7 Fe1 135(3) .
C6 C7 C8 C9 -0.9(14) .
Fe1 C7 C8 C9 59.0(9) .
C6 C7 C8 Fe1 -59.8(9) .
C7 C8 C9 C10 1.1(15) .
Fe1 C8 C9 C10 59.8(10) .
C7 C8 C9 Fe1 -58.7(9) .
C21' C6 C10 C9 169.6(17) .
C7 C6 C10 C9 0.3(17) .
Fe1 C6 C10 C9 -59.4(10) .
C21' C6 C10 Fe1 -131.0(17) .
C7 C6 C10 Fe1 59.7(10) .
C8 C9 C10 C6 -0.9(17) .
Fe1 C9 C10 C6 59.4(11) .
C8 C9 C10 Fe1 -60.2(9) .
C23 C11 C12 C13 178.3(11) .
C15 C11 C12 C13 -0.5(13) .
Fe2 C11 C12 C13 -60.6(8) .
C23 C11 C12 Fe2 -121.1(12) .
C15 C11 C12 Fe2 60.1(8) .
C11 C12 C13 C14 0.6(13) .
Fe2 C12 C13 C14 -59.5(8) .
C11 C12 C13 Fe2 60.2(8) .
C12 C13 C14 C15 -0.5(13) .
Fe2 C13 C14 C15 -58.9(8) .
C12 C13 C14 Fe2 58.4(8) .
C23 C11 C15 C14 -178.6(12) .
C12 C11 C15 C14 0.2(13) .
Fe2 C11 C15 C14 58.5(8) .
C23 C11 C15 Fe2 122.8(13) .
C12 C11 C15 Fe2 -58.4(8) .
C13 C14 C15 C11 0.2(13) .
Fe2 C14 C15 C11 -58.5(8) .
C13 C14 C15 Fe2 58.7(8) .
C20 C16 C17 C18 -0.7(12) .
Fe2 C16 C17 C18 59.2(7) .
C20 C16 C17 Fe2 -59.9(8) .
C16 C17 C18 C19 0.7(12) .
Fe2 C17 C18 C19 59.9(8) .
C16 C17 C18 Fe2 -59.3(7) .
C17 C18 C19 C20 -0.4(12) .
Fe2 C18 C19 C20 59.3(7) .
C17 C18 C19 Fe2 -59.7(8) .
C17 C16 C20 C19 0.4(12) .
Fe2 C16 C20 C19 -59.2(7) .
C17 C16 C20 Fe2 59.7(8) .
C18 C19 C20 C16 0.0(12) .
Fe2 C19 C20 C16 59.4(7) .
C18 C19 C20 Fe2 -59.5(8) .
C30 C25 C26 C27 0.0 .
C22 C25 C26 C27 -177.5(11) .
C30 C25 C26 Cl2 -173.2(9) .
C22 C25 C26 Cl2 9.3(11) .
C25 C26 C27 C28 0.0 .
Cl2 C26 C27 C28 173.3(9) .
C25 C26 C27 C24 177.1(10) .
Cl2 C26 C27 C24 -9.6(9) .
C25 C26 C27 Cl3A -16(2) .
Cl2 C26 C27 Cl3A 157(2) .
C25' C24 C27 C26 180(4) .
C25' C24 C27 C28 -3(3) .
C25' C24 C27 Cl3A 3(4) .
C26 C27 C28 C29 0.0 .
C24 C27 C28 C29 -176.8(11) .
Cl3A C27 C28 C29 175.0(7) .
C26 C27 C28 Cl3A -175.0(7) .
C24 C27 C28 Cl3A 8.2(10) .
C26 C27 C28 Cl3 177.9(8) .
C24 C27 C28 Cl3 1.1(11) .
Cl3A C27 C28 Cl3 -7.1(5) .
C27 C28 C29 C30 0.0 .
Cl3A C28 C29 C30 171.2(13) .
Cl3 C28 C29 C30 -177.8(8) .
C27 C28 C29 I1 179.5(8) .
Cl3A C28 C29 I1 -9.3(13) .
Cl3 C28 C29 I1 1.7(8) .
C28 C29 C30 C25 0.0 .
I1 C29 C30 C25 -179.5(8) .
C28 C29 C30 Cl1 -178.9(9) .
I1 C29 C30 Cl1 1.6(8) .
C26 C25 C30 C29 0.0 .
C22 C25 C30 C29 177.4(12) .
C26 C25 C30 Cl1 178.9(9) .
C22 C25 C30 Cl1 -3.8(12) .
C26 C25 C22 C21 24(8) .
C30 C25 C22 C21 -154(7) .
C29 C28 Cl3 Cl3A -164.5(11) .
C27 C28 Cl3 Cl3A 17.7(11) .
C28 Cl3 Cl3A C27 -11.4(7) .
C29 C28 Cl3A Cl3 23.3(16) .
C27 C28 Cl3A Cl3 -164.3(10) .
C29 C28 Cl3A C27 -172.3(11) .
Cl3 C28 Cl3A C27 164.3(10) .
C28' C29' C30' C25' 0.0 .
I1' C29' C30' C25' 177.4(14) .
C28' C29' C30' Cl1A 179(2) .
I1' C29' C30' Cl1A -4(2) .
C28' C29' C30' Cl1' 178.7(17) .
I1' C29' C30' Cl1' -3.9(17) .
C29' C30' C25' C26' 0.0 .
Cl1A C30' C25' C26' -179.1(15) .
Cl1' C30' C25' C26' -178.7(17) .
C29' C30' C25' C24 176(2) .
Cl1A C30' C25' C24 -3.2(17) .
Cl1' C30' C25' C24 -3(2) .
C23 C24 C25' C30' -175(8) .
C27 C24 C25' C30' 6(3) .
C23 C24 C25' C26' 1(10) .
C27 C24 C25' C26' -178(4) .
C30' C25' C26' C27' 0.0 .
C24 C25' C26' C27' -176.5(18) .
C30' C25' C26' Cl2' -178.3(16) .
C24 C25' C26' Cl2' 5.3(15) .
C25' C26' C27' C28' 0.0 .
Cl2' C26' C27' C28' 178.2(16) .
C25' C26' C27' C22' 176(2) .
Cl2' C26' C27' C22' -5(2) .
C26' C27' C28' C29' 0.0 .
C22' C27' C28' C29' -176(2) .
C26' C27' C28' Cl3' -174.7(17) .
C22' C27' C28' Cl3' 9(2) .
C30' C29' C28' C27' 0.0 .
I1' C29' C28' C27' -177.5(14) .
C30' C29' C28' Cl3' 174.8(17) .
I1' C29' C28' Cl3' -2.7(14) .
C25' C30' Cl1' Cl1A -1(4) .
C29' C30' Cl1' Cl1A -180(3) .
C25' C30' Cl1A Cl1' 179(3) .
C29' C30' Cl1A Cl1' 0(4) .
C27' C26' Cl2' Cl2' -113.6(13) 2
C25' C26' Cl2' Cl2' 64.6(15) 2
