#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:27:23 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228666 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/98/1549811.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_1549811
loop_
_publ_author_name
'Tao, Xin'
'Daniliuc, Constantin G.'
'Knitsch, Robert'
'Hansen, Michael Ryan'
'Eckert, Hellmut'
'Lübbesmeyer, Maximilian'
'Studer, Armido'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 The special role of B(C₆F₅)₃ in the
 single electron reduction of quinones by radicals.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              8011
_journal_page_last               8018
_journal_paper_doi               10.1039/c8sc03005g
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C72 H42 B2 Cl4 F30 Fe O2'
_chemical_formula_weight         1728.32
_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_update_record
;
2018-02-08 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                106.631(10)
_cell_angle_beta                 116.366(11)
_cell_angle_gamma                92.518(12)
_cell_formula_units_Z            1
_cell_length_a                   11.863(4)
_cell_length_b                   13.004(5)
_cell_length_c                   13.207(5)
_cell_measurement_reflns_used    9546
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.4542
_cell_measurement_theta_min      2.3991
_cell_volume                     1714.0(11)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27339
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.30
_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         6313
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0385
_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)+(0.0355P)²+1.5869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                5173
_reflns_number_total             6313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc03005g2.cif
_cod_data_source_block           erk8968
_cod_depositor_comments
'Adding full bibliography for 1549806--1549816.cif.'
_cod_database_code               1549811
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Fe Fe1 1.0 0.5 0 0.01311(12) Uani d . P S 1.0 . .
C C1 1.0734(2) 0.42990(19) 0.1352(2) 0.0183(5) Uani d . . . 1.0 . .
C C2 1.0499(2) 0.35219(19) 0.0229(2) 0.0202(5) Uani d . . . 1.0 . .
C C3 0.9171(2) 0.33454(19) -0.0591(2) 0.0202(5) Uani d . . . 1.0 . .
C C4 0.8576(2) 0.40091(19) 0.0013(2) 0.0177(5) Uani d . . . 1.0 . .
C C5 0.9550(2) 0.46061(18) 0.1217(2) 0.0168(5) Uani d . . . 1.0 . .
C C6 1.1983(2) 0.4688(2) 0.2488(2) 0.0279(6) Uani d . . . 1.0 . .
H H6A 1.2042 0.5448 0.2944 0.042 Uiso calc U . R 1.0 . .
H H6B 1.2691 0.4647 0.2294 0.042 Uiso calc U . R 1.0 . .
H H6C 1.2036 0.4225 0.297 0.042 Uiso calc U . R 1.0 . .
C C7 1.1466(3) 0.2960(2) -0.0023(3) 0.0319(6) Uani d . . . 1.0 . .
H H7A 1.149 0.2281 0.0162 0.048 Uiso calc U . R 1.0 . .
H H7B 1.2315 0.3442 0.0476 0.048 Uiso calc U . R 1.0 . .
H H7C 1.1227 0.2788 -0.0874 0.048 Uiso calc U . R 1.0 . .
C C8 0.8501(3) 0.2554(2) -0.1853(2) 0.0311(6) Uani d . . . 1.0 . .
H H8A 0.9091 0.2497 -0.2193 0.047 Uiso calc U . R 1.0 . .
H H8B 0.7752 0.2814 -0.234 0.047 Uiso calc U . R 1.0 . .
H H8C 0.8221 0.1834 -0.1855 0.047 Uiso calc U . R 1.0 . .
C C9 0.7182(2) 0.4046(2) -0.0501(2) 0.0274(6) Uani d . . . 1.0 . .
H H9A 0.6811 0.3898 -0.1368 0.041 Uiso calc U . R 1.0 . .
H H9B 0.7077 0.4773 -0.0115 0.041 Uiso calc U . R 1.0 . .
H H9C 0.6742 0.3491 -0.0359 0.041 Uiso calc U . R 1.0 . .
C C10 0.9350(3) 0.5379(2) 0.2180(2) 0.0241(5) Uani d . . . 1.0 . .
H H10A 0.9204 0.4982 0.2652 0.036 Uiso calc U . R 1.0 . .
H H10B 0.8603 0.5698 0.181 0.036 Uiso calc U . R 1.0 . .
H H10C 1.0114 0.5965 0.2707 0.036 Uiso calc U . R 1.0 . .
O O1 0.14398(14) 0.18450(12) 0.52516(13) 0.0137(3) Uani d . . . 1.0 . .
B B1 0.2836(2) 0.2413(2) 0.5853(2) 0.0131(5) Uani d . . . 1.0 . .
C C41 0.0797(2) 0.09356(17) 0.51234(18) 0.0124(4) Uani d . . . 1.0 . .
C C42 -0.0426(2) 0.10041(17) 0.50867(19) 0.0132(4) Uani d . . . 1.0 . .
C C43 -0.0867(2) 0.19984(18) 0.5137(2) 0.0150(5) Uani d . . . 1.0 . .
H H43 -0.0358 0.2612 0.5182 0.018 Uiso calc U . R 1.0 . .
C C44 -0.2019(2) 0.20903(18) 0.5123(2) 0.0171(5) Uani d . . . 1.0 . .
H H44 -0.2323 0.2754 0.5117 0.021 Uiso calc U . R 1.0 . .
C C45 -0.2751(2) 0.12149(18) 0.5116(2) 0.0163(5) Uani d . . . 1.0 . .
H H45 -0.3532 0.1295 0.5141 0.02 Uiso calc U . R 1.0 . .
C C46 -0.2343(2) 0.02387(18) 0.50740(19) 0.0144(5) Uani d . . . 1.0 . .
H H46 -0.2835 -0.0345 0.5093 0.017 Uiso calc U . R 1.0 . .
C C47 -0.1206(2) 0.00863(17) 0.50034(18) 0.0127(4) Uani d . . . 1.0 . .
C C51 0.3307(2) 0.23201(17) 0.4834(2) 0.0138(5) Uani d . . . 1.0 . .
F F52 0.52049(12) 0.36140(11) 0.63055(11) 0.0203(3) Uani d . . . 1.0 . .
C C52 0.4420(2) 0.30032(18) 0.5138(2) 0.0157(5) Uani d . . . 1.0 . .
F F53 0.58804(14) 0.38360(13) 0.46908(13) 0.0288(3) Uani d . . . 1.0 . .
C C53 0.4801(2) 0.3126(2) 0.4325(2) 0.0201(5) Uani d . . . 1.0 . .
F F54 0.44083(16) 0.26182(14) 0.23216(14) 0.0350(4) Uani d . . . 1.0 . .
C C54 0.4059(2) 0.2513(2) 0.3128(2) 0.0231(5) Uani d . . . 1.0 . .
F F55 0.22207(15) 0.11999(12) 0.16110(12) 0.0294(4) Uani d . . . 1.0 . .
C C55 0.2957(2) 0.18055(19) 0.2772(2) 0.0205(5) Uani d . . . 1.0 . .
F F56 0.14927(13) 0.10158(11) 0.31755(12) 0.0228(3) Uani d . . . 1.0 . .
C C56 0.2597(2) 0.17235(18) 0.3618(2) 0.0165(5) Uani d . . . 1.0 . .
C C61 0.2781(2) 0.37306(17) 0.63329(19) 0.0133(4) Uani d . . . 1.0 . .
F F62 0.44547(13) 0.42064(11) 0.83442(12) 0.0212(3) Uani d . . . 1.0 . .
C C62 0.3575(2) 0.45030(19) 0.7459(2) 0.0161(5) Uani d . . . 1.0 . .
F F63 0.43538(14) 0.63020(11) 0.88781(12) 0.0266(3) Uani d . . . 1.0 . .
C C63 0.3545(2) 0.56097(18) 0.7769(2) 0.0180(5) Uani d . . . 1.0 . .
F F64 0.26491(15) 0.70626(11) 0.72094(14) 0.0294(4) Uani d . . . 1.0 . .
C C64 0.2691(2) 0.59953(18) 0.6931(2) 0.0191(5) Uani d . . . 1.0 . .
F F65 0.10341(14) 0.56288(11) 0.49608(13) 0.0241(3) Uani d . . . 1.0 . .
C C65 0.1877(2) 0.52677(19) 0.5798(2) 0.0168(5) Uani d . . . 1.0 . .
F F66 0.11326(13) 0.35229(10) 0.43793(11) 0.0190(3) Uani d . . . 1.0 . .
C C66 0.1937(2) 0.41723(18) 0.5525(2) 0.0146(5) Uani d . . . 1.0 . .
C C71 0.3693(2) 0.19704(17) 0.69409(19) 0.0130(4) Uani d . . . 1.0 . .
F F72 0.51610(13) 0.13194(11) 0.62542(12) 0.0199(3) Uani d . . . 1.0 . .
C C72 0.4733(2) 0.14779(18) 0.7073(2) 0.0152(5) Uani d . . . 1.0 . .
F F73 0.63540(14) 0.05672(12) 0.80324(14) 0.0286(3) Uani d . . . 1.0 . .
C C73 0.5378(2) 0.10720(19) 0.7989(2) 0.0191(5) Uani d . . . 1.0 . .
F F74 0.56211(15) 0.07980(13) 0.97499(13) 0.0317(4) Uani d . . . 1.0 . .
C C74 0.5000(2) 0.1176(2) 0.8851(2) 0.0209(5) Uani d . . . 1.0 . .
F F75 0.35936(14) 0.17680(12) 0.96088(12) 0.0251(3) Uani d . . . 1.0 . .
C C75 0.3975(2) 0.16588(19) 0.8775(2) 0.0185(5) Uani d . . . 1.0 . .
F F76 0.23438(13) 0.25005(11) 0.78031(12) 0.0206(3) Uani d . . . 1.0 . .
C C76 0.3348(2) 0.20370(18) 0.7836(2) 0.0154(5) Uani d . . . 1.0 . .
C C11 0.1386(3) 0.9535(2) 0.9027(2) 0.0269(7) Uani d U P D 0.908(3) A 1
H H11A 0.0691 0.9944 0.8981 0.032 Uiso calc U P R 0.908(3) A 1
H H11B 0.2182 0.9958 0.977 0.032 Uiso calc U P R 0.908(3) A 1
Cl Cl1 0.16155(8) 0.94097(7) 0.77778(6) 0.0319(3) Uani d U P D 0.908(3) A 1
Cl Cl2 0.0986(2) 0.82480(19) 0.9095(2) 0.0520(5) Uani d U P D 0.908(3) A 1
C C11A 0.118(4) 0.8702(17) 0.787(3) 0.062(12) Uani d U P D 0.092(3) A 2
H H11C 0.2036 0.857 0.7982 0.074 Uiso calc U P R 0.092(3) A 2
H H11D 0.0555 0.8342 0.7012 0.074 Uiso calc U P R 0.092(3) A 2
Cl Cl1A 0.1224(13) 1.0113(11) 0.8255(14) 0.090(6) Uani d U P D 0.092(3) A 2
Cl Cl2A 0.076(2) 0.8087(18) 0.8719(18) 0.051(5) Uani d U P D 0.092(3) A 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
C5 Fe1 C5 2_765 . 180.0
C5 Fe1 C4 2_765 . 139.85(9)
C5 Fe1 C4 . . 40.15(9)
C5 Fe1 C4 2_765 2_765 40.15(9)
C5 Fe1 C4 . 2_765 139.85(9)
C4 Fe1 C4 . 2_765 180.0
C5 Fe1 C3 2_765 . 112.84(9)
C5 Fe1 C3 . . 67.16(9)
C4 Fe1 C3 . . 39.93(9)
C4 Fe1 C3 2_765 . 140.07(10)
C5 Fe1 C3 2_765 2_765 67.15(9)
C5 Fe1 C3 . 2_765 112.85(9)
C4 Fe1 C3 . 2_765 140.07(9)
C4 Fe1 C3 2_765 2_765 39.93(9)
C3 Fe1 C3 . 2_765 180.0
C5 Fe1 C1 2_765 . 140.14(9)
C5 Fe1 C1 . . 39.86(9)
C4 Fe1 C1 . . 67.00(9)
C4 Fe1 C1 2_765 . 113.00(9)
C3 Fe1 C1 . . 66.76(9)
C3 Fe1 C1 2_765 . 113.24(9)
C5 Fe1 C1 2_765 2_765 39.86(9)
C5 Fe1 C1 . 2_765 140.14(9)
C4 Fe1 C1 . 2_765 113.00(9)
C4 Fe1 C1 2_765 2_765 67.00(9)
C3 Fe1 C1 . 2_765 113.24(9)
C3 Fe1 C1 2_765 2_765 66.76(9)
C1 Fe1 C1 . 2_765 180.0
C5 Fe1 C2 2_765 2_765 67.12(9)
C5 Fe1 C2 . 2_765 112.88(9)
C4 Fe1 C2 . 2_765 113.04(10)
C4 Fe1 C2 2_765 2_765 66.96(10)
C3 Fe1 C2 . 2_765 140.37(10)
C3 Fe1 C2 2_765 2_765 39.63(10)
C1 Fe1 C2 . 2_765 140.12(9)
C1 Fe1 C2 2_765 2_765 39.88(9)
C5 Fe1 C2 2_765 . 112.88(9)
C5 Fe1 C2 . . 67.12(9)
C4 Fe1 C2 . . 66.96(10)
C4 Fe1 C2 2_765 . 113.04(10)
C3 Fe1 C2 . . 39.63(10)
C3 Fe1 C2 2_765 . 140.37(10)
C1 Fe1 C2 . . 39.88(9)
C1 Fe1 C2 2_765 . 140.12(9)
C2 Fe1 C2 2_765 . 180.0
C5 C1 C2 . . 108.1(2)
C5 C1 C6 . . 125.4(2)
C2 C1 C6 . . 126.4(2)
C5 C1 Fe1 . . 69.55(13)
C2 C1 Fe1 . . 70.16(13)
C6 C1 Fe1 . . 127.94(17)
C3 C2 C1 . . 107.8(2)
C3 C2 C7 . . 126.0(2)
C1 C2 C7 . . 126.2(2)
C3 C2 Fe1 . . 69.89(14)
C1 C2 Fe1 . . 69.96(13)
C7 C2 Fe1 . . 127.52(18)
C2 C3 C4 . . 108.4(2)
C2 C3 C8 . . 125.6(2)
C4 C3 C8 . . 125.9(2)
C2 C3 Fe1 . . 70.48(13)
C4 C3 Fe1 . . 69.88(13)
C8 C3 Fe1 . . 127.76(17)
C3 C4 C5 . . 107.8(2)
C3 C4 C9 . . 126.3(2)
C5 C4 C9 . . 125.9(2)
C3 C4 Fe1 . . 70.19(13)
C5 C4 Fe1 . . 69.76(13)
C9 C4 Fe1 . . 127.17(17)
C1 C5 C4 . . 107.9(2)
C1 C5 C10 . . 126.0(2)
C4 C5 C10 . . 126.1(2)
C1 C5 Fe1 . . 70.59(13)
C4 C5 Fe1 . . 70.09(13)
C10 C5 Fe1 . . 126.77(16)
C1 C6 H6A . . 109.5
C1 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
C1 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
C2 C7 H7A . . 109.5
C2 C7 H7B . . 109.5
H7A C7 H7B . . 109.5
C2 C7 H7C . . 109.5
H7A C7 H7C . . 109.5
H7B C7 H7C . . 109.5
C3 C8 H8A . . 109.5
C3 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C3 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
C4 C9 H9A . . 109.5
C4 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
C4 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
C5 C10 H10A . . 109.5
C5 C10 H10B . . 109.5
H10A C10 H10B . . 109.5
C5 C10 H10C . . 109.5
H10A C10 H10C . . 109.5
H10B C10 H10C . . 109.5
C41 O1 B1 . . 137.56(17)
O1 B1 C71 . . 109.39(18)
O1 B1 C51 . . 110.14(17)
C71 B1 C51 . . 116.45(19)
O1 B1 C61 . . 103.08(17)
C71 B1 C61 . . 113.12(18)
C51 B1 C61 . . 103.76(17)
O1 C41 C47 . 2_556 125.1(2)
O1 C41 C42 . . 115.23(19)
C47 C41 C42 2_556 . 119.62(19)
C43 C42 C47 . . 119.0(2)
C43 C42 C41 . . 119.6(2)
C47 C42 C41 . . 121.3(2)
C44 C43 C42 . . 120.8(2)
C44 C43 H43 . . 119.6
C42 C43 H43 . . 119.6
C43 C44 C45 . . 120.4(2)
C43 C44 H44 . . 119.8
C45 C44 H44 . . 119.8
C46 C45 C44 . . 120.0(2)
C46 C45 H45 . . 120.0
C44 C45 H45 . . 120.0
C45 C46 C47 . . 121.3(2)
C45 C46 H46 . . 119.4
C47 C46 H46 . . 119.4
C46 C47 C42 . . 118.2(2)
C46 C47 C41 . 2_556 122.9(2)
C42 C47 C41 . 2_556 118.9(2)
C52 C51 C56 . . 113.9(2)
C52 C51 B1 . . 119.43(19)
C56 C51 B1 . . 125.9(2)
F52 C52 C53 . . 116.1(2)
F52 C52 C51 . . 119.3(2)
C53 C52 C51 . . 124.6(2)
F53 C53 C54 . . 120.0(2)
F53 C53 C52 . . 120.9(2)
C54 C53 C52 . . 119.0(2)
F54 C54 C55 . . 120.7(2)
F54 C54 C53 . . 120.2(2)
C55 C54 C53 . . 119.2(2)
F55 C55 C54 . . 120.2(2)
F55 C55 C56 . . 119.9(2)
C54 C55 C56 . . 119.9(2)
F56 C56 C51 . . 121.4(2)
F56 C56 C55 . . 115.2(2)
C51 C56 C55 . . 123.4(2)
C66 C61 C62 . . 113.4(2)
C66 C61 B1 . . 119.05(19)
C62 C61 B1 . . 127.4(2)
F62 C62 C63 . . 114.93(19)
F62 C62 C61 . . 120.7(2)
C63 C62 C61 . . 124.4(2)
F63 C63 C64 . . 120.0(2)
F63 C63 C62 . . 120.5(2)
C64 C63 C62 . . 119.5(2)
F64 C64 C63 . . 120.5(2)
F64 C64 C65 . . 120.7(2)
C63 C64 C65 . . 118.8(2)
F65 C65 C64 . . 119.8(2)
F65 C65 C66 . . 120.3(2)
C64 C65 C66 . . 119.9(2)
F66 C66 C65 . . 115.9(2)
F66 C66 C61 . . 120.00(19)
C65 C66 C61 . . 124.0(2)
C72 C71 C76 . . 113.7(2)
C72 C71 B1 . . 127.2(2)
C76 C71 B1 . . 119.0(2)
F72 C72 C73 . . 114.9(2)
F72 C72 C71 . . 120.8(2)
C73 C72 C71 . . 124.2(2)
F73 C73 C74 . . 120.1(2)
F73 C73 C72 . . 120.7(2)
C74 C73 C72 . . 119.2(2)
F74 C74 C75 . . 120.3(2)
F74 C74 C73 . . 120.0(2)
C75 C74 C73 . . 119.6(2)
F75 C75 C74 . . 120.4(2)
F75 C75 C76 . . 120.5(2)
C74 C75 C76 . . 119.1(2)
F76 C76 C75 . . 116.6(2)
F76 C76 C71 . . 119.3(2)
C75 C76 C71 . . 124.2(2)
Cl1 C11 Cl2 . . 111.63(18)
Cl1 C11 H11A . . 109.3
Cl2 C11 H11A . . 109.3
Cl1 C11 H11B . . 109.3
Cl2 C11 H11B . . 109.3
H11A C11 H11B . . 108.0
Cl1A C11A Cl2A . . 114.5(17)
Cl1A C11A H11C . . 108.6
Cl2A C11A H11C . . 108.6
Cl1A C11A H11D . . 108.6
Cl2A C11A H11D . . 108.6
H11C C11A H11D . . 107.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Fe1 C5 2_765 2.084(2)
Fe1 C5 . 2.084(2)
Fe1 C4 . 2.088(2)
Fe1 C4 2_765 2.088(2)
Fe1 C3 . 2.092(2)
Fe1 C3 2_765 2.092(2)
Fe1 C1 . 2.097(2)
Fe1 C1 2_765 2.097(2)
Fe1 C2 2_765 2.100(2)
Fe1 C2 . 2.100(2)
C1 C5 . 1.425(3)
C1 C2 . 1.431(3)
C1 C6 . 1.492(3)
C2 C3 . 1.421(4)
C2 C7 . 1.495(4)
C3 C4 . 1.427(3)
C3 C8 . 1.496(3)
C4 C5 . 1.432(3)
C4 C9 . 1.492(4)
C5 C10 . 1.496(3)
C6 H6A . 0.98
C6 H6B . 0.98
C6 H6C . 0.98
C7 H7A . 0.98
C7 H7B . 0.98
C7 H7C . 0.98
C8 H8A . 0.98
C8 H8B . 0.98
C8 H8C . 0.98
C9 H9A . 0.98
C9 H9B . 0.98
C9 H9C . 0.98
C10 H10A . 0.98
C10 H10B . 0.98
C10 H10C . 0.98
O1 C41 . 1.304(3)
O1 B1 . 1.519(3)
B1 C71 . 1.630(3)
B1 C51 . 1.649(3)
B1 C61 . 1.664(3)
C41 C47 2_556 1.425(3)
C41 C42 . 1.438(3)
C42 C43 . 1.411(3)
C42 C47 . 1.425(3)
C43 C44 . 1.369(3)
C43 H43 . 0.95
C44 C45 . 1.397(3)
C44 H44 . 0.95
C45 C46 . 1.374(3)
C45 H45 . 0.95
C46 C47 . 1.411(3)
C46 H46 . 0.95
C47 C41 2_556 1.425(3)
C51 C52 . 1.385(3)
C51 C56 . 1.385(3)
F52 C52 . 1.354(3)
C52 C53 . 1.379(3)
F53 C53 . 1.348(3)
C53 C54 . 1.376(4)
F54 C54 . 1.339(3)
C54 C55 . 1.371(4)
F55 C55 . 1.339(3)
C55 C56 . 1.388(3)
F56 C56 . 1.346(3)
C61 C66 . 1.387(3)
C61 C62 . 1.388(3)
F62 C62 . 1.347(3)
C62 C63 . 1.386(3)
F63 C63 . 1.340(3)
C63 C64 . 1.367(3)
F64 C64 . 1.340(3)
C64 C65 . 1.376(3)
F65 C65 . 1.342(3)
C65 C66 . 1.379(3)
F66 C66 . 1.352(3)
C71 C72 . 1.380(3)
C71 C76 . 1.395(3)
F72 C72 . 1.356(3)
C72 C73 . 1.380(3)
F73 C73 . 1.343(3)
C73 C74 . 1.374(3)
F74 C74 . 1.335(3)
C74 C75 . 1.370(4)
F75 C75 . 1.340(3)
C75 C76 . 1.377(3)
F76 C76 . 1.348(3)
C11 Cl1 . 1.752(3)
C11 Cl2 . 1.758(3)
C11 H11A . 0.99
C11 H11B . 0.99
C11A Cl1A . 1.750(16)
C11A Cl2A . 1.760(17)
C11A H11C . 0.99
C11A H11D . 0.99
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_4
_geom_torsion
C5 C1 C2 C3 . . -0.5(3)
C6 C1 C2 C3 . . 177.0(2)
Fe1 C1 C2 C3 . . -59.89(16)
C5 C1 C2 C7 . . -178.1(2)
C6 C1 C2 C7 . . -0.7(4)
Fe1 C1 C2 C7 . . 122.4(2)
C5 C1 C2 Fe1 . . 59.41(16)
C6 C1 C2 Fe1 . . -123.1(2)
C1 C2 C3 C4 . . 0.1(3)
C7 C2 C3 C4 . . 177.8(2)
Fe1 C2 C3 C4 . . -59.82(16)
C1 C2 C3 C8 . . -177.0(2)
C7 C2 C3 C8 . . 0.7(4)
Fe1 C2 C3 C8 . . 123.0(2)
C1 C2 C3 Fe1 . . 59.93(16)
C7 C2 C3 Fe1 . . -122.4(2)
C2 C3 C4 C5 . . 0.3(3)
C8 C3 C4 C5 . . 177.4(2)
Fe1 C3 C4 C5 . . -59.91(15)
C2 C3 C4 C9 . . -177.6(2)
C8 C3 C4 C9 . . -0.5(4)
Fe1 C3 C4 C9 . . 122.2(2)
C2 C3 C4 Fe1 . . 60.20(16)
C8 C3 C4 Fe1 . . -122.7(2)
C2 C1 C5 C4 . . 0.7(3)
C6 C1 C5 C4 . . -176.9(2)
Fe1 C1 C5 C4 . . 60.45(15)
C2 C1 C5 C10 . . 178.3(2)
C6 C1 C5 C10 . . 0.8(4)
Fe1 C1 C5 C10 . . -121.9(2)
C2 C1 C5 Fe1 . . -59.79(16)
C6 C1 C5 Fe1 . . 122.7(2)
C3 C4 C5 C1 . . -0.6(2)
C9 C4 C5 C1 . . 177.4(2)
Fe1 C4 C5 C1 . . -60.76(16)
C3 C4 C5 C10 . . -178.2(2)
C9 C4 C5 C10 . . -0.3(4)
Fe1 C4 C5 C10 . . 121.6(2)
C3 C4 C5 Fe1 . . 60.18(16)
C9 C4 C5 Fe1 . . -121.9(2)
C41 O1 B1 C71 . . -23.9(3)
C41 O1 B1 C51 . . 105.3(3)
C41 O1 B1 C61 . . -144.5(2)
B1 O1 C41 C47 . 2_556 -35.0(4)
B1 O1 C41 C42 . . 146.4(2)
O1 C41 C42 C43 . . 2.6(3)
C47 C41 C42 C43 2_556 . -176.08(19)
O1 C41 C42 C47 . . -177.20(18)
C47 C41 C42 C47 2_556 . 4.1(3)
C47 C42 C43 C44 . . 0.8(3)
C41 C42 C43 C44 . . -179.0(2)
C42 C43 C44 C45 . . 3.1(3)
C43 C44 C45 C46 . . -2.7(3)
C44 C45 C46 C47 . . -1.7(3)
C45 C46 C47 C42 . . 5.6(3)
C45 C46 C47 C41 . 2_556 -175.7(2)
C43 C42 C47 C46 . . -5.1(3)
C41 C42 C47 C46 . . 174.73(19)
C43 C42 C47 C41 . 2_556 176.11(19)
C41 C42 C47 C41 . 2_556 -4.1(3)
O1 B1 C51 C52 . . 163.78(19)
C71 B1 C51 C52 . . -71.0(3)
C61 B1 C51 C52 . . 54.0(3)
O1 B1 C51 C56 . . -6.1(3)
C71 B1 C51 C56 . . 119.1(2)
C61 B1 C51 C56 . . -115.9(2)
C56 C51 C52 F52 . . -178.86(19)
B1 C51 C52 F52 . . 10.1(3)
C56 C51 C52 C53 . . 1.9(3)
B1 C51 C52 C53 . . -169.2(2)
F52 C52 C53 F53 . . -1.5(3)
C51 C52 C53 F53 . . 177.8(2)
F52 C52 C53 C54 . . 178.8(2)
C51 C52 C53 C54 . . -1.9(4)
F53 C53 C54 F54 . . 0.2(4)
C52 C53 C54 F54 . . 179.9(2)
F53 C53 C54 C55 . . -179.2(2)
C52 C53 C54 C55 . . 0.6(4)
F54 C54 C55 F55 . . 0.7(4)
C53 C54 C55 F55 . . -179.9(2)
F54 C54 C55 C56 . . -178.7(2)
C53 C54 C55 C56 . . 0.6(4)
C52 C51 C56 F56 . . 179.6(2)
B1 C51 C56 F56 . . -10.1(3)
C52 C51 C56 C55 . . -0.6(3)
B1 C51 C56 C55 . . 169.8(2)
F55 C55 C56 F56 . . -0.2(3)
C54 C55 C56 F56 . . 179.3(2)
F55 C55 C56 C51 . . 179.9(2)
C54 C55 C56 C51 . . -0.6(4)
O1 B1 C61 C66 . . -52.6(2)
C71 B1 C61 C66 . . -170.61(19)
C51 B1 C61 C66 . . 62.3(2)
O1 B1 C61 C62 . . 133.4(2)
C71 B1 C61 C62 . . 15.4(3)
C51 B1 C61 C62 . . -111.7(2)
C66 C61 C62 F62 . . -179.65(19)
B1 C61 C62 F62 . . -5.4(3)
C66 C61 C62 C63 . . 0.1(3)
B1 C61 C62 C63 . . 174.4(2)
F62 C62 C63 F63 . . 0.2(3)
C61 C62 C63 F63 . . -179.6(2)
F62 C62 C63 C64 . . 179.5(2)
C61 C62 C63 C64 . . -0.2(4)
F63 C63 C64 F64 . . -0.4(3)
C62 C63 C64 F64 . . -179.7(2)
F63 C63 C64 C65 . . 179.7(2)
C62 C63 C64 C65 . . 0.3(3)
F64 C64 C65 F65 . . 0.2(3)
C63 C64 C65 F65 . . -179.8(2)
F64 C64 C65 C66 . . 179.8(2)
C63 C64 C65 C66 . . -0.3(3)
F65 C65 C66 F66 . . 1.8(3)
C64 C65 C66 F66 . . -177.8(2)
F65 C65 C66 C61 . . 179.7(2)
C64 C65 C66 C61 . . 0.2(4)
C62 C61 C66 F66 . . 177.79(19)
B1 C61 C66 F66 . . 3.0(3)
C62 C61 C66 C65 . . -0.1(3)
B1 C61 C66 C65 . . -174.9(2)
O1 B1 C71 C72 . . 122.2(2)
C51 B1 C71 C72 . . -3.4(3)
C61 B1 C71 C72 . . -123.5(2)
O1 B1 C71 C76 . . -54.9(2)
C51 B1 C71 C76 . . 179.43(19)
C61 B1 C71 C76 . . 59.3(3)
C76 C71 C72 F72 . . 177.84(18)
B1 C71 C72 F72 . . 0.6(3)
C76 C71 C72 C73 . . 0.7(3)
B1 C71 C72 C73 . . -176.6(2)
F72 C72 C73 F73 . . 0.3(3)
C71 C72 C73 F73 . . 177.6(2)
F72 C72 C73 C74 . . -178.9(2)
C71 C72 C73 C74 . . -1.6(4)
F73 C73 C74 F74 . . 1.5(3)
C72 C73 C74 F74 . . -179.3(2)
F73 C73 C74 C75 . . -177.8(2)
C72 C73 C74 C75 . . 1.4(4)
F74 C74 C75 F75 . . 0.8(3)
C73 C74 C75 F75 . . -180.0(2)
F74 C74 C75 C76 . . -179.7(2)
C73 C74 C75 C76 . . -0.4(4)
F75 C75 C76 F76 . . -0.7(3)
C74 C75 C76 F76 . . 179.8(2)
F75 C75 C76 C71 . . 179.1(2)
C74 C75 C76 C71 . . -0.5(4)
C72 C71 C76 F76 . . -179.89(19)
B1 C71 C76 F76 . . -2.4(3)
C72 C71 C76 C75 . . 0.4(3)
B1 C71 C76 C75 . . 177.9(2)
