#------------------------------------------------------------------------------
#$Date: 2020-08-04 04:01:42 +0300 (Tue, 04 Aug 2020) $
#$Revision: 254751 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/87/1558729.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_1558729
loop_
_publ_author_name
'Straube, Axel A.'
'Coburger, Peter'
'Duetsch, Luis'
'Hey-Hawkins, Evamarie'
_publ_section_title
;
 Triple the fun: Tris(ferrocenyl)arene-based gold(I) complexes for
 redox-switchable catalysis
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03604H
_journal_year                    2020
_chemical_formula_sum            'C36 H24 Br3 F3 Fe3'
_chemical_formula_weight         920.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-13 deposited with the CCDC.	2020-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.926(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0078(4)
_cell_length_b                   19.3202(5)
_cell_length_c                   12.2848(4)
_cell_measurement_reflns_used    5464
_cell_measurement_temperature    130
_cell_measurement_theta_max      29.8040
_cell_measurement_theta_min      2.6370
_cell_volume                     2990.08(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15838
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.321
_diffrn_reflns_theta_min         2.657
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_description       prism
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0327
_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)+(0.0204P)²+1.4015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5847
_reflns_number_total             7453
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03604h2.cif
_cod_data_source_block           P21c-temp
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558729
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C4 C 0.1744(2) 0.60478(15) 0.7278(3) 0.0161(6) Uani 1 1 d . . . . .
C5 C 0.1110(2) 0.55821(15) 0.3013(3) 0.0148(6) Uani 1 1 d . . . . .
C6 C 0.14506(19) 0.57603(15) 0.5165(3) 0.0142(6) Uani 1 1 d . . . . .
C7 C 0.11068(19) 0.46286(15) 0.4412(3) 0.0149(6) Uani 1 1 d . . . . .
C8 C 0.1559(2) 0.55578(15) 0.6298(3) 0.0147(6) Uani 1 1 d . . . . .
C9 C 0.12244(19) 0.53217(15) 0.4192(3) 0.0146(6) Uani 1 1 d . . . . .
C10 C 0.1359(2) 0.30630(15) 0.5050(3) 0.0195(6) Uani 1 1 d . . . . .
H10 H 0.1626 0.3123 0.4440 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1135(2) 0.36056(15) 0.5688(3) 0.0166(6) Uani 1 1 d . . . . .
C12 C 0.1295(2) 0.62758(17) 0.1586(3) 0.0220(7) Uani 1 1 d . . . . .
H12 H 0.1534 0.6642 0.1210 0.026 Uiso 1 1 calc R U . . .
C13 C 0.12276(19) 0.43564(15) 0.5510(3) 0.0154(6) Uani 1 1 d . . . . .
C14 C 0.3637(2) 0.34670(16) 0.7877(3) 0.0209(7) Uani 1 1 d . . . . .
C15 C 0.0418(2) 0.53265(16) 0.1837(3) 0.0184(6) Uani 1 1 d . . . . .
H15 H -0.0056 0.4926 0.1662 0.022 Uiso 1 1 calc R U . . .
C16 C 0.0778(2) 0.32885(16) 0.6503(3) 0.0206(7) Uani 1 1 d . . . . .
H16 H 0.0572 0.3531 0.7068 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1659(2) 0.61669(15) 0.2848(3) 0.0169(6) Uani 1 1 d . . . . .
H17 H 0.2191 0.6447 0.3495 0.020 Uiso 1 1 calc R U . . .
C18 C 0.1328(2) 0.67391(16) 0.7154(3) 0.0202(7) Uani 1 1 d . . . . .
H18 H 0.0906 0.6978 0.6388 0.024 Uiso 1 1 calc R U . . .
C19 C 0.3117(2) 0.46335(16) 0.3095(3) 0.0190(6) Uani 1 1 d . . . . .
C20 C 0.3783(2) 0.76523(19) 0.8222(4) 0.0380(10) Uani 1 1 d . . . . .
H20 H 0.3548 0.8121 0.8295 0.046 Uiso 1 1 calc R U . . .
C21 C 0.2372(2) 0.46590(18) 0.1033(3) 0.0255(7) Uani 1 1 d . . . . .
H21 H 0.1937 0.4549 0.0178 0.031 Uiso 1 1 calc R U . . .
C22 C 0.2364(2) 0.42988(16) 0.2042(3) 0.0206(7) Uani 1 1 d . . . . .
H22 H 0.1935 0.3892 0.2013 0.025 Uiso 1 1 calc R U . . .
C23 C 0.2248(3) 0.65073(17) 0.9182(3) 0.0328(8) Uani 1 1 d . . . . .
H23 H 0.2568 0.6557 1.0064 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3575(2) 0.51956(17) 0.2769(3) 0.0215(7) Uani 1 1 d . . . . .
H24 H 0.4114 0.5514 0.3321 0.026 Uiso 1 1 calc R U . . .
C25 C 0.1441(2) 0.48462(15) 0.6415(3) 0.0158(6) Uani 1 1 d . . . . .
C26 C 0.3561(2) 0.23010(18) 0.7580(4) 0.0321(9) Uani 1 1 d . . . . .
H26 H 0.3613 0.1841 0.7274 0.039 Uiso 1 1 calc R U . . .
C27 C 0.3123(2) 0.52042(18) 0.1488(3) 0.0256(7) Uani 1 1 d . . . . .
H27 H 0.3286 0.5541 0.0996 0.031 Uiso 1 1 calc R U . . .
C29 C 0.3579(2) 0.73122(17) 0.7132(4) 0.0280(8) Uani 1 1 d . . . . .
H29 H 0.3189 0.7499 0.6313 0.034 Uiso 1 1 calc R U . . .
C30 C 0.4053(2) 0.66478(16) 0.7445(3) 0.0227(7) Uani 1 1 d . . . . .
C31 C 0.3180(2) 0.24453(19) 0.8441(3) 0.0325(9) Uani 1 1 d . . . . .
H31 H 0.2927 0.2101 0.8841 0.039 Uiso 1 1 calc R U . . .
C32 C 0.0769(2) 0.25566(16) 0.6332(3) 0.0235(7) Uani 1 1 d . . . . .
H32 H 0.0559 0.2208 0.6766 0.028 Uiso 1 1 calc R U . . .
C36 C 0.2319(3) 0.59152(17) 0.8539(3) 0.0256(7) Uani 1 1 d . . . . .
H36 H 0.2699 0.5487 0.8902 0.031 Uiso 1 1 calc R U . . .
C37 C 0.1131(2) 0.24211(16) 0.5448(3) 0.0237(7) Uani 1 1 d . . . . .
H37 H 0.1212 0.1962 0.5158 0.028 Uiso 1 1 calc R U . . .
C38 C 0.1631(2) 0.70143(17) 0.8331(3) 0.0254(7) Uani 1 1 d . . . . .
H38 H 0.1454 0.7476 0.8521 0.030 Uiso 1 1 calc R U . . .
C39 C 0.0534(2) 0.57587(16) 0.0967(3) 0.0206(7) Uani 1 1 d . . . . .
H39 H 0.0158 0.5705 0.0086 0.025 Uiso 1 1 calc R U . . .
C43 C 0.4541(2) 0.6569(2) 0.8709(3) 0.0346(9) Uani 1 1 d . . . . .
H43 H 0.4932 0.6164 0.9167 0.042 Uiso 1 1 calc R U . . .
C45 C 0.3840(2) 0.29373(17) 0.7211(3) 0.0250(7) Uani 1 1 d . . . . .
H45 H 0.4126 0.2996 0.6617 0.030 Uiso 1 1 calc R U . . .
C51 C 0.4367(2) 0.7204(2) 0.9195(4) 0.0443(11) Uani 1 1 d . . . . .
H51 H 0.4613 0.7310 1.0055 0.053 Uiso 1 1 calc R U . . .
C53 C 0.3218(2) 0.31723(18) 0.8633(3) 0.0260(8) Uani 1 1 d . . . . .
H53 H 0.3011 0.3420 0.9193 0.031 Uiso 1 1 calc R U . . .
F1 F 0.15206(13) 0.46199(9) 0.74907(15) 0.0198(4) Uani 1 1 d . . . . .
F2 F 0.15603(12) 0.64443(8) 0.50107(15) 0.0170(4) Uani 1 1 d . . . . .
F3 F 0.08573(13) 0.41879(9) 0.34718(15) 0.0200(4) Uani 1 1 d . . . . .
Fe4 Fe 0.19595(3) 0.53103(2) 0.20718(4) 0.01562(10) Uani 1 1 d . . . . .
Fe5 Fe 0.22680(3) 0.29424(2) 0.68662(4) 0.01762(10) Uani 1 1 d . . . . .
Fe6 Fe 0.29507(3) 0.67591(2) 0.80933(4) 0.01801(10) Uani 1 1 d . . . . .
Br1 Br 0.35312(2) 0.43532(2) 0.47104(3) 0.02049(8) Uani 1 1 d . . . . .
Br2 Br 0.40097(2) 0.44016(2) 0.78619(3) 0.02667(9) Uani 1 1 d . . . . .
Br3 Br 0.41316(2) 0.60031(2) 0.63398(3) 0.02558(8) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
C36 C4 C18 107.1(3) . . ?
C36 C4 C8 126.3(3) . . ?
C18 C4 C8 126.5(3) . . ?
C36 C4 Fe6 68.77(17) . . ?
C18 C4 Fe6 68.98(16) . . ?
C8 C4 Fe6 129.9(2) . . ?
C17 C5 C15 107.4(3) . . ?
C17 C5 C9 125.0(3) . . ?
C15 C5 C9 127.5(3) . . ?
C17 C5 Fe4 69.10(16) . . ?
C15 C5 Fe4 69.36(16) . . ?
C9 C5 Fe4 128.60(19) . . ?
F2 C6 C9 118.3(3) . . ?
F2 C6 C8 116.5(3) . . ?
C9 C6 C8 125.2(3) . . ?
F3 C7 C13 117.9(3) . . ?
F3 C7 C9 116.7(3) . . ?
C13 C7 C9 125.4(3) . . ?
C6 C8 C25 114.4(3) . . ?
C6 C8 C4 123.0(3) . . ?
C25 C8 C4 122.5(3) . . ?
C6 C9 C7 115.1(3) . . ?
C6 C9 C5 121.7(3) . . ?
C7 C9 C5 123.3(3) . . ?
C37 C10 C11 108.5(3) . . ?
C37 C10 Fe5 69.55(18) . . ?
C11 C10 Fe5 70.38(17) . . ?
C10 C11 C16 107.3(3) . . ?
C10 C11 C13 125.8(3) . . ?
C16 C11 C13 126.9(3) . . ?
C10 C11 Fe5 69.01(16) . . ?
C16 C11 Fe5 68.99(16) . . ?
C13 C11 Fe5 128.49(18) . . ?
C39 C12 C17 108.0(3) . . ?
C39 C12 Fe4 69.76(17) . . ?
C17 C12 Fe4 69.35(17) . . ?
C7 C13 C25 114.3(3) . . ?
C7 C13 C11 122.3(3) . . ?
C25 C13 C11 123.4(3) . . ?
C45 C14 C53 109.5(3) . . ?
C45 C14 Br2 124.2(2) . . ?
C53 C14 Br2 126.0(3) . . ?
C45 C14 Fe5 70.23(17) . . ?
C53 C14 Fe5 69.55(17) . . ?
Br2 C14 Fe5 131.42(15) . . ?
C39 C15 C5 107.9(3) . . ?
C39 C15 Fe4 69.77(16) . . ?
C5 C15 Fe4 69.87(15) . . ?
C32 C16 C11 107.7(3) . . ?
C32 C16 Fe5 69.58(16) . . ?
C11 C16 Fe5 70.07(16) . . ?
C12 C17 C5 108.2(3) . . ?
C12 C17 Fe4 70.07(18) . . ?
C5 C17 Fe4 70.09(16) . . ?
C38 C18 C4 108.2(3) . . ?
C38 C18 Fe6 69.87(17) . . ?
C4 C18 Fe6 70.13(15) . . ?
C24 C19 C22 110.0(3) . . ?
C24 C19 Br1 123.5(2) . . ?
C22 C19 Br1 126.3(2) . . ?
C24 C19 Fe4 70.54(17) . . ?
C22 C19 Fe4 69.85(16) . . ?
Br1 C19 Fe4 129.04(16) . . ?
C29 C20 C51 108.7(3) . . ?
C29 C20 Fe6 70.15(19) . . ?
C51 C20 Fe6 69.4(2) . . ?
C27 C21 C22 107.8(3) . . ?
C27 C21 Fe4 70.20(19) . . ?
C22 C21 Fe4 69.29(18) . . ?
C19 C22 C21 106.6(3) . . ?
C19 C22 Fe4 69.40(17) . . ?
C21 C22 Fe4 69.87(18) . . ?
C38 C23 C36 108.4(3) . . ?
C38 C23 Fe6 70.40(19) . . ?
C36 C23 Fe6 69.83(19) . . ?
C19 C24 C27 106.7(3) . . ?
C19 C24 Fe4 69.21(15) . . ?
C27 C24 Fe4 70.11(17) . . ?
F1 C25 C13 117.4(3) . . ?
F1 C25 C8 117.1(3) . . ?
C13 C25 C8 125.5(3) . . ?
C31 C26 C45 108.4(3) . . ?
C31 C26 Fe5 69.32(18) . . ?
C45 C26 Fe5 69.86(17) . . ?
C24 C27 C21 108.8(3) . . ?
C24 C27 Fe4 69.56(17) . . ?
C21 C27 Fe4 69.36(18) . . ?
C20 C29 C30 106.8(3) . . ?
C20 C29 Fe6 69.8(2) . . ?
C30 C29 Fe6 69.0(2) . . ?
C43 C30 C29 109.9(3) . . ?
C43 C30 Br3 124.9(2) . . ?
C29 C30 Br3 124.9(3) . . ?
C43 C30 Fe6 70.35(19) . . ?
C29 C30 Fe6 70.38(19) . . ?
Br3 C30 Fe6 130.26(15) . . ?
C26 C31 C53 108.8(3) . . ?
C26 C31 Fe5 70.4(2) . . ?
C53 C31 Fe5 69.72(19) . . ?
C37 C32 C16 108.3(3) . . ?
C37 C32 Fe5 69.54(16) . . ?
C16 C32 Fe5 69.56(16) . . ?
C23 C36 C4 108.5(3) . . ?
C23 C36 Fe6 69.46(19) . . ?
C4 C36 Fe6 70.71(18) . . ?
C32 C37 C10 108.3(3) . . ?
C32 C37 Fe5 70.07(18) . . ?
C10 C37 Fe5 69.76(17) . . ?
C23 C38 C18 107.8(3) . . ?
C23 C38 Fe6 69.03(19) . . ?
C18 C38 Fe6 69.64(17) . . ?
C12 C39 C15 108.5(3) . . ?
C12 C39 Fe4 69.91(16) . . ?
C15 C39 Fe4 69.69(16) . . ?
C30 C43 C51 106.2(3) . . ?
C30 C43 Fe6 69.38(17) . . ?
C51 C43 Fe6 69.18(17) . . ?
C14 C45 C26 106.7(3) . . ?
C14 C45 Fe5 69.33(16) . . ?
C26 C45 Fe5 69.53(16) . . ?
C20 C51 C43 108.3(3) . . ?
C20 C51 Fe6 70.20(18) . . ?
C43 C51 Fe6 69.84(18) . . ?
C14 C53 C31 106.5(3) . . ?
C14 C53 Fe5 69.77(19) . . ?
C31 C53 Fe5 69.4(2) . . ?
C19 Fe4 C22 40.75(12) . . ?
C19 Fe4 C17 120.23(12) . . ?
C22 Fe4 C17 154.14(13) . . ?
C19 Fe4 C21 67.91(12) . . ?
C22 Fe4 C21 40.83(13) . . ?
C17 Fe4 C21 163.85(13) . . ?
C19 Fe4 C15 127.09(12) . . ?
C22 Fe4 C15 107.22(12) . . ?
C17 Fe4 C15 68.54(11) . . ?
C21 Fe4 C15 119.26(12) . . ?
C19 Fe4 C24 40.25(12) . . ?
C22 Fe4 C24 68.87(12) . . ?
C17 Fe4 C24 107.90(12) . . ?
C21 Fe4 C24 68.48(13) . . ?
C15 Fe4 C24 164.21(12) . . ?
C19 Fe4 C39 164.28(13) . . ?
C22 Fe4 C39 126.18(12) . . ?
C17 Fe4 C39 68.13(12) . . ?
C21 Fe4 C39 107.77(13) . . ?
C15 Fe4 C39 40.54(12) . . ?
C24 Fe4 C39 153.95(13) . . ?
C19 Fe4 C12 154.33(12) . . ?
C22 Fe4 C12 163.61(13) . . ?
C17 Fe4 C12 40.58(12) . . ?
C21 Fe4 C12 126.35(13) . . ?
C15 Fe4 C12 68.25(12) . . ?
C24 Fe4 C12 119.77(13) . . ?
C39 Fe4 C12 40.34(12) . . ?
C19 Fe4 C5 108.52(12) . . ?
C22 Fe4 C5 119.23(13) . . ?
C17 Fe4 C5 40.82(11) . . ?
C21 Fe4 C5 153.85(13) . . ?
C15 Fe4 C5 40.77(11) . . ?
C24 Fe4 C5 126.63(12) . . ?
C39 Fe4 C5 68.25(12) . . ?
C12 Fe4 C5 68.38(12) . . ?
C19 Fe4 C27 67.20(13) . . ?
C22 Fe4 C27 68.26(14) . . ?
C17 Fe4 C27 126.83(13) . . ?
C21 Fe4 C27 40.44(13) . . ?
C15 Fe4 C27 153.95(13) . . ?
C24 Fe4 C27 40.33(12) . . ?
C39 Fe4 C27 120.07(13) . . ?
C12 Fe4 C27 108.45(13) . . ?
C5 Fe4 C27 164.21(13) . . ?
C31 Fe5 C53 40.87(14) . . ?
C31 Fe5 C37 120.71(14) . . ?
C53 Fe5 C37 156.90(13) . . ?
C31 Fe5 C14 67.88(13) . . ?
C53 Fe5 C14 40.68(13) . . ?
C37 Fe5 C14 160.04(14) . . ?
C31 Fe5 C10 157.76(14) . . ?
C53 Fe5 C10 160.68(13) . . ?
C37 Fe5 C10 40.69(12) . . ?
C14 Fe5 C10 125.40(13) . . ?
C31 Fe5 C16 121.23(14) . . ?
C53 Fe5 C16 106.84(14) . . ?
C37 Fe5 C16 68.54(13) . . ?
C14 Fe5 C16 124.61(13) . . ?
C10 Fe5 C16 68.58(13) . . ?
C31 Fe5 C32 105.22(13) . . ?
C53 Fe5 C32 121.40(14) . . ?
C37 Fe5 C32 40.38(13) . . ?
C14 Fe5 C32 159.26(14) . . ?
C10 Fe5 C32 68.23(13) . . ?
C16 Fe5 C32 40.86(12) . . ?
C31 Fe5 C26 40.27(15) . . ?
C53 Fe5 C26 68.46(15) . . ?
C37 Fe5 C26 106.31(14) . . ?
C14 Fe5 C26 67.69(13) . . ?
C10 Fe5 C26 123.30(15) . . ?
C16 Fe5 C26 156.58(13) . . ?
C32 Fe5 C26 120.52(13) . . ?
C31 Fe5 C45 68.32(14) . . ?
C53 Fe5 C45 68.88(14) . . ?
C37 Fe5 C45 122.69(14) . . ?
C14 Fe5 C45 40.44(13) . . ?
C10 Fe5 C45 109.04(14) . . ?
C16 Fe5 C45 161.16(12) . . ?
C32 Fe5 C45 157.22(13) . . ?
C26 Fe5 C45 40.61(13) . . ?
C31 Fe5 C11 158.79(15) . . ?
C53 Fe5 C11 123.78(13) . . ?
C37 Fe5 C11 68.48(12) . . ?
C14 Fe5 C11 110.41(12) . . ?
C10 Fe5 C11 40.61(12) . . ?
C16 Fe5 C11 40.94(12) . . ?
C32 Fe5 C11 68.55(12) . . ?
C26 Fe5 C11 160.41(15) . . ?
C45 Fe5 C11 125.11(13) . . ?
C30 Fe6 C23 154.08(14) . . ?
C30 Fe6 C51 67.65(14) . . ?
C23 Fe6 C51 105.93(16) . . ?
C30 Fe6 C36 120.84(13) . . ?
C23 Fe6 C36 40.71(13) . . ?
C51 Fe6 C36 124.67(16) . . ?
C30 Fe6 C43 40.27(13) . . ?
C23 Fe6 C43 118.31(16) . . ?
C51 Fe6 C43 40.99(14) . . ?
C36 Fe6 C43 106.64(15) . . ?
C30 Fe6 C20 67.40(14) . . ?
C23 Fe6 C20 124.93(15) . . ?
C51 Fe6 C20 40.38(17) . . ?
C36 Fe6 C20 161.93(15) . . ?
C43 Fe6 C20 68.44(15) . . ?
C30 Fe6 C18 128.43(13) . . ?
C23 Fe6 C18 68.30(14) . . ?
C51 Fe6 C18 153.98(14) . . ?
C36 Fe6 C18 68.43(13) . . ?
C43 Fe6 C18 164.41(13) . . ?
C20 Fe6 C18 120.82(13) . . ?
C30 Fe6 C29 40.61(12) . . ?
C23 Fe6 C29 162.48(14) . . ?
C51 Fe6 C29 67.98(16) . . ?
C36 Fe6 C29 156.18(14) . . ?
C43 Fe6 C29 68.65(14) . . ?
C20 Fe6 C29 40.02(15) . . ?
C18 Fe6 C29 109.51(13) . . ?
C30 Fe6 C38 164.86(14) . . ?
C23 Fe6 C38 40.56(14) . . ?
C51 Fe6 C38 118.66(14) . . ?
C36 Fe6 C38 68.35(13) . . ?
C43 Fe6 C38 153.08(15) . . ?
C20 Fe6 C38 107.70(13) . . ?
C18 Fe6 C38 40.49(13) . . ?
C29 Fe6 C38 126.53(13) . . ?
C30 Fe6 C4 109.90(12) . . ?
C23 Fe6 C4 68.35(13) . . ?
C51 Fe6 C4 162.65(15) . . ?
C36 Fe6 C4 40.52(12) . . ?
C43 Fe6 C4 125.95(13) . . ?
C20 Fe6 C4 156.16(14) . . ?
C18 Fe6 C4 40.89(11) . . ?
C29 Fe6 C4 122.20(13) . . ?
C38 Fe6 C4 68.39(12) . . ?
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
C4 C36 1.422(4) . ?
C4 C18 1.438(4) . ?
C4 C8 1.464(4) . ?
C4 Fe6 2.066(3) . ?
C5 C17 1.430(4) . ?
C5 C15 1.431(4) . ?
C5 C9 1.475(4) . ?
C5 Fe4 2.057(3) . ?
C6 F2 1.353(3) . ?
C6 C9 1.384(4) . ?
C6 C8 1.389(4) . ?
C7 F3 1.352(3) . ?
C7 C13 1.387(4) . ?
C7 C9 1.390(4) . ?
C8 C25 1.400(4) . ?
C10 C37 1.419(4) . ?
C10 C11 1.424(4) . ?
C10 Fe5 2.043(3) . ?
C11 C16 1.436(4) . ?
C11 C13 1.481(4) . ?
C11 Fe5 2.061(3) . ?
C12 C39 1.415(4) . ?
C12 C17 1.421(4) . ?
C12 Fe4 2.053(3) . ?
C13 C25 1.389(4) . ?
C14 C45 1.415(5) . ?
C14 C53 1.418(4) . ?
C14 Br2 1.882(3) . ?
C14 Fe5 2.041(3) . ?
C15 C39 1.421(4) . ?
C15 Fe4 2.050(3) . ?
C16 C32 1.429(4) . ?
C16 Fe5 2.046(3) . ?
C17 Fe4 2.044(3) . ?
C18 C38 1.420(5) . ?
C18 Fe6 2.051(3) . ?
C19 C24 1.406(4) . ?
C19 C22 1.418(4) . ?
C19 Br1 1.887(3) . ?
C19 Fe4 2.034(3) . ?
C20 C29 1.404(5) . ?
C20 C51 1.411(6) . ?
C20 Fe6 2.050(3) . ?
C21 C27 1.419(5) . ?
C21 C22 1.426(5) . ?
C21 Fe4 2.047(3) . ?
C22 Fe4 2.040(3) . ?
C23 C38 1.418(5) . ?
C23 C36 1.418(5) . ?
C23 Fe6 2.036(4) . ?
C24 C27 1.417(4) . ?
C24 Fe4 2.051(3) . ?
C25 F1 1.350(3) . ?
C26 C31 1.405(5) . ?
C26 C45 1.423(5) . ?
C26 Fe5 2.048(3) . ?
C27 Fe4 2.058(3) . ?
C29 C30 1.419(4) . ?
C29 Fe6 2.054(3) . ?
C30 C43 1.406(5) . ?
C30 Br3 1.881(3) . ?
C30 Fe6 2.035(3) . ?
C31 C53 1.421(5) . ?
C31 Fe5 2.034(3) . ?
C32 C37 1.411(5) . ?
C32 Fe5 2.047(3) . ?
C36 Fe6 2.041(3) . ?
C37 Fe5 2.040(3) . ?
C38 Fe6 2.054(3) . ?
C39 Fe4 2.051(3) . ?
C43 C51 1.431(5) . ?
C43 Fe6 2.048(3) . ?
C45 Fe5 2.052(3) . ?
C51 Fe6 2.039(3) . ?
C53 Fe5 2.038(3) . ?
