#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:01:57 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266107 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707247.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_7707247
loop_
_publ_author_name
'Khan, Firoz Shah Tuglak'
'Waldbusser, Amy L.'
'Carrasco, Maria C.'
'Pourhadi, Hadi'
'Hematian, Shabnam'
_publ_section_title
;
 Synthetic, spectroscopic, structural, and electrochemical investigations
 of ferricenium derivatives with weakly coordinating anions: ion pairing,
 substituent, and solvent effects.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7433
_journal_page_last               7455
_journal_paper_doi               10.1039/d1dt01192h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C24 B F20, C17 H14 Fe O'
_chemical_formula_sum            'C41 H14 B F20 Fe O'
_chemical_formula_weight         969.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-22 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                108.024(4)
_cell_angle_beta                 94.966(3)
_cell_angle_gamma                115.789(4)
_cell_formula_units_Z            2
_cell_length_a                   11.5342(4)
_cell_length_b                   12.1297(6)
_cell_length_c                   15.3574(7)
_cell_measurement_reflns_used    11437
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6710
_cell_measurement_theta_min      2.0710
_cell_volume                     1777.23(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3321
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28581
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.355
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       block
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0288
_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)+(0.0231P)²+1.1348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5631
_reflns_number_total             6611
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01192h2.cif
_cod_data_source_block           BzFcBArF20
_cod_depositor_comments
'Adding full bibliography for 7707245--7707255.cif.'
_cod_original_cell_volume        1777.22(15)
_cod_database_code               7707247
_shelx_shelxl_version_number     2018/3
_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   0.859
_shelx_estimated_absorpt_t_max   0.937
_oxdiff_exptl_absorpt_empirical_full_min 0.962
_oxdiff_exptl_absorpt_empirical_full_max 1.034
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.35816(3) 0.80360(3) 0.24227(2) 0.01711(7) Uani 1 1 d . . . . .
O1 O 0.61360(13) 1.02450(13) 0.43631(9) 0.0262(3) Uani 1 1 d . . . . .
F1 F 0.40195(10) 0.65890(10) 0.62442(7) 0.0255(3) Uani 1 1 d . . . . .
F2 F 0.27734(11) 0.57178(11) 0.44630(7) 0.0301(3) Uani 1 1 d . . . . .
F3 F 0.01995(11) 0.37376(11) 0.37472(7) 0.0273(3) Uani 1 1 d . . . . .
F4 F -0.10967(10) 0.26039(10) 0.49009(7) 0.0254(2) Uani 1 1 d . . . . .
F5 F 0.01673(10) 0.33699(10) 0.66907(7) 0.0193(2) Uani 1 1 d . . . . .
F6 F 0.27595(11) 0.78152(10) 0.76187(8) 0.0290(3) Uani 1 1 d . . . . .
F7 F 0.12256(13) 0.88298(12) 0.82761(9) 0.0425(3) Uani 1 1 d . . . . .
F8 F -0.04887(14) 0.77308(14) 0.92731(8) 0.0467(4) Uani 1 1 d . . . . .
F9 F -0.07170(12) 0.55154(14) 0.94787(8) 0.0377(3) Uani 1 1 d . . . . .
F10 F 0.06996(11) 0.44182(11) 0.87643(7) 0.0249(2) Uani 1 1 d . . . . .
F11 F 0.35834(11) 0.58603(10) 0.96687(7) 0.0228(2) Uani 1 1 d . . . . .
F12 F 0.36341(11) 0.41207(11) 1.03554(7) 0.0267(3) Uani 1 1 d . . . . .
F13 F 0.29065(12) 0.15989(11) 0.91606(8) 0.0317(3) Uani 1 1 d . . . . .
F14 F 0.21083(12) 0.08747(10) 0.72514(7) 0.0281(3) Uani 1 1 d . . . . .
F15 F 0.20488(10) 0.25773(10) 0.65489(7) 0.0196(2) Uani 1 1 d . . . . .
F16 F 0.43801(11) 0.83239(10) 0.93261(7) 0.0242(2) Uani 1 1 d . . . . .
F17 F 0.69581(11) 0.99361(10) 0.97362(8) 0.0300(3) Uani 1 1 d . . . . .
F18 F 0.85378(11) 0.92122(11) 0.87580(9) 0.0350(3) Uani 1 1 d . . . . .
F19 F 0.74440(11) 0.66914(11) 0.73969(8) 0.0287(3) Uani 1 1 d . . . . .
F20 F 0.48266(10) 0.50604(10) 0.69326(7) 0.0221(2) Uani 1 1 d . . . . .
C1 C 0.46002(18) 0.79552(18) 0.35812(12) 0.0189(4) Uani 1 1 d . . . . .
C2 C 0.32758(18) 0.76547(18) 0.36310(12) 0.0191(4) Uani 1 1 d . . . . .
H2 H 0.302565 0.813477 0.412162 0.023 Uiso 1 1 calc R U . . .
C3 C 0.23975(18) 0.65061(18) 0.28129(13) 0.0209(4) Uani 1 1 d . . . . .
H3 H 0.145168 0.607991 0.266195 0.025 Uiso 1 1 calc R U . . .
C4 C 0.31678(19) 0.61026(18) 0.22600(13) 0.0224(4) Uani 1 1 d . . . . .
H4 H 0.283149 0.536529 0.167254 0.027 Uiso 1 1 calc R U . . .
C5 C 0.45261(18) 0.69912(18) 0.27367(13) 0.0214(4) Uani 1 1 d . . . . .
H5 H 0.526319 0.695012 0.252768 0.026 Uiso 1 1 calc R U . . .
C6 C 0.4516(2) 0.9955(2) 0.24248(15) 0.0367(6) Uani 1 1 d . . . . .
H6 H 0.529742 1.068958 0.288076 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3212(3) 0.9580(2) 0.24911(15) 0.0354(5) Uani 1 1 d . . . . .
H7 H 0.294986 1.001617 0.299852 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2349(2) 0.8444(2) 0.16753(16) 0.0338(5) Uani 1 1 d . . . . .
H8 H 0.140346 0.797576 0.153385 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3140(2) 0.8127(2) 0.11084(14) 0.0316(5) Uani 1 1 d . . . . .
H9 H 0.282367 0.740350 0.051498 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4478(2) 0.9065(2) 0.15722(15) 0.0344(5) Uani 1 1 d . . . . .
H10 H 0.522765 0.909233 0.134700 0.041 Uiso 1 1 calc R U . . .
C11 C 0.58575(18) 0.91248(18) 0.42858(12) 0.0192(4) Uani 1 1 d . . . . .
C12 C 0.67054(17) 0.88450(18) 0.48702(12) 0.0181(4) Uani 1 1 d . . . . .
C13 C 0.61890(19) 0.76640(18) 0.50125(12) 0.0206(4) Uani 1 1 d . . . . .
H13 H 0.528864 0.699750 0.470728 0.025 Uiso 1 1 calc R U . . .
C14 C 0.6989(2) 0.74576(19) 0.56010(13) 0.0249(4) Uani 1 1 d . . . . .
H14 H 0.662857 0.666128 0.571389 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8312(2) 0.8412(2) 0.60233(13) 0.0279(5) Uani 1 1 d . . . . .
H15 H 0.885895 0.826813 0.642439 0.033 Uiso 1 1 calc R U . . .
C16 C 0.88415(19) 0.9577(2) 0.58625(14) 0.0266(4) Uani 1 1 d . . . . .
H16 H 0.975577 1.021897 0.614037 0.032 Uiso 1 1 calc R U . . .
C17 C 0.80414(19) 0.98082(19) 0.52978(13) 0.0228(4) Uani 1 1 d . . . . .
H17 H 0.839873 1.061705 0.520165 0.027 Uiso 1 1 calc R U . . .
C18 C 0.21877(17) 0.49950(17) 0.65766(12) 0.0155(4) Uani 1 1 d . . . . .
C19 C 0.27620(17) 0.55556(17) 0.59602(12) 0.0183(4) Uani 1 1 d . . . . .
C20 C 0.21265(18) 0.51427(18) 0.50222(12) 0.0192(4) Uani 1 1 d . . . . .
C21 C 0.08284(18) 0.41416(18) 0.46552(12) 0.0184(4) Uani 1 1 d . . . . .
C22 C 0.01896(17) 0.35666(17) 0.52388(12) 0.0174(4) Uani 1 1 d . . . . .
C23 C 0.08666(17) 0.39893(17) 0.61617(12) 0.0156(4) Uani 1 1 d . . . . .
C24 C 0.18913(18) 0.61126(17) 0.82039(12) 0.0179(4) Uani 1 1 d . . . . .
C25 C 0.19144(19) 0.72158(18) 0.80903(13) 0.0223(4) Uani 1 1 d . . . . .
C26 C 0.1138(2) 0.77673(19) 0.84261(14) 0.0291(5) Uani 1 1 d . . . . .
C27 C 0.0266(2) 0.7213(2) 0.89166(13) 0.0299(5) Uani 1 1 d . . . . .
C28 C 0.01703(19) 0.6103(2) 0.90307(12) 0.0252(4) Uani 1 1 d . . . . .
C29 C 0.09506(18) 0.55671(18) 0.86639(12) 0.0197(4) Uani 1 1 d . . . . .
C30 C 0.27816(17) 0.43238(17) 0.80695(12) 0.0159(4) Uani 1 1 d . . . . .
C31 C 0.31950(17) 0.46198(17) 0.90324(12) 0.0171(4) Uani 1 1 d . . . . .
C32 C 0.32295(18) 0.37436(18) 0.94097(12) 0.0189(4) Uani 1 1 d . . . . .
C33 C 0.28466(18) 0.24658(18) 0.88135(13) 0.0208(4) Uani 1 1 d . . . . .
C34 C 0.24352(18) 0.21039(17) 0.78534(13) 0.0196(4) Uani 1 1 d . . . . .
C35 C 0.24177(17) 0.30242(17) 0.75059(12) 0.0158(4) Uani 1 1 d . . . . .
C36 C 0.44358(18) 0.66093(17) 0.80700(12) 0.0175(4) Uani 1 1 d . . . . .
C37 C 0.50696(18) 0.78613(18) 0.87935(12) 0.0193(4) Uani 1 1 d . . . . .
C38 C 0.64268(19) 0.87293(18) 0.90310(13) 0.0223(4) Uani 1 1 d . . . . .
C39 C 0.72325(18) 0.83588(19) 0.85533(14) 0.0239(4) Uani 1 1 d . . . . .
C40 C 0.66725(18) 0.71013(19) 0.78597(13) 0.0213(4) Uani 1 1 d . . . . .
C41 C 0.53160(18) 0.62741(17) 0.76407(12) 0.0189(4) Uani 1 1 d . . . . .
B1 B 0.2829(2) 0.5505(2) 0.77278(13) 0.0165(4) 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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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
C8 Fe1 C2 122.91(8) . . ?
C8 Fe1 C7 39.82(9) . . ?
C2 Fe1 C7 107.78(8) . . ?
C8 Fe1 C3 108.12(8) . . ?
C2 Fe1 C3 40.08(7) . . ?
C7 Fe1 C3 122.67(9) . . ?
C8 Fe1 C9 39.56(9) . . ?
C2 Fe1 C9 159.08(8) . . ?
C7 Fe1 C9 66.19(8) . . ?
C3 Fe1 C9 124.61(8) . . ?
C8 Fe1 C6 66.05(9) . . ?
C2 Fe1 C6 123.37(8) . . ?
C7 Fe1 C6 39.06(9) . . ?
C3 Fe1 C6 157.85(9) . . ?
C9 Fe1 C6 65.59(8) . . ?
C8 Fe1 C1 159.05(8) . . ?
C2 Fe1 C1 39.92(7) . . ?
C7 Fe1 C1 124.30(8) . . ?
C3 Fe1 C1 66.65(7) . . ?
C9 Fe1 C1 160.10(8) . . ?
C6 Fe1 C1 110.61(8) . . ?
C8 Fe1 C4 123.74(8) . . ?
C2 Fe1 C4 66.85(7) . . ?
C7 Fe1 C4 158.20(9) . . ?
C3 Fe1 C4 39.59(7) . . ?
C9 Fe1 C4 110.77(8) . . ?
C6 Fe1 C4 161.55(9) . . ?
C1 Fe1 C4 66.16(7) . . ?
C8 Fe1 C10 65.87(9) . . ?
C2 Fe1 C10 158.93(8) . . ?
C7 Fe1 C10 65.54(9) . . ?
C3 Fe1 C10 160.62(8) . . ?
C9 Fe1 C10 39.01(9) . . ?
C6 Fe1 C10 38.84(9) . . ?
C1 Fe1 C10 125.62(8) . . ?
C4 Fe1 C10 126.84(8) . . ?
C8 Fe1 C5 159.29(8) . . ?
C2 Fe1 C5 66.44(7) . . ?
C7 Fe1 C5 160.37(9) . . ?
C3 Fe1 C5 65.98(7) . . ?
C9 Fe1 C5 125.86(8) . . ?
C6 Fe1 C5 126.93(9) . . ?
C1 Fe1 C5 39.25(7) . . ?
C4 Fe1 C5 39.02(7) . . ?
C10 Fe1 C5 112.64(8) . . ?
C5 C1 C2 107.97(16) . . ?
C5 C1 C11 126.22(17) . . ?
C2 C1 C11 125.78(16) . . ?
C5 C1 Fe1 71.39(10) . . ?
C2 C1 Fe1 68.97(10) . . ?
C11 C1 Fe1 123.47(12) . . ?
C3 C2 C1 107.42(16) . . ?
C3 C2 Fe1 70.04(10) . . ?
C1 C2 Fe1 71.11(10) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Fe1 C2 H2 124.2 . . ?
C4 C3 C2 108.50(16) . . ?
C4 C3 Fe1 71.48(11) . . ?
C2 C3 Fe1 69.88(10) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 124.5 . . ?
C5 C4 C3 107.85(16) . . ?
C5 C4 Fe1 71.23(10) . . ?
C3 C4 Fe1 68.93(10) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Fe1 C4 H4 125.3 . . ?
C4 C5 C1 108.26(17) . . ?
C4 C5 Fe1 69.75(10) . . ?
C1 C5 Fe1 69.36(10) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 126.6 . . ?
C7 C6 C10 108.3(2) . . ?
C7 C6 Fe1 69.46(12) . . ?
C10 C6 Fe1 71.14(12) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Fe1 C6 H6 125.1 . . ?
C6 C7 C8 108.12(19) . . ?
C6 C7 Fe1 71.48(12) . . ?
C8 C7 Fe1 69.90(11) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 124.3 . . ?
C9 C8 C7 107.57(19) . . ?
C9 C8 Fe1 71.05(11) . . ?
C7 C8 Fe1 70.28(12) . . ?
C9 C8 H8 126.2 . . ?
C7 C8 H8 126.2 . . ?
Fe1 C8 H8 124.1 . . ?
C10 C9 C8 107.99(19) . . ?
C10 C9 Fe1 71.41(11) . . ?
C8 C9 Fe1 69.39(11) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe1 C9 H9 124.8 . . ?
C6 C10 C9 108.0(2) . . ?
C6 C10 Fe1 70.02(12) . . ?
C9 C10 Fe1 69.58(12) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Fe1 C10 H10 126.0 . . ?
O1 C11 C12 122.57(16) . . ?
O1 C11 C1 119.92(16) . . ?
C12 C11 C1 117.51(15) . . ?
C13 C12 C17 119.91(17) . . ?
C13 C12 C11 121.28(16) . . ?
C17 C12 C11 118.80(16) . . ?
C14 C13 C12 119.98(17) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.01(18) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.18(18) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.22(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C12 119.65(18) . . ?
C16 C17 H17 120.2 . . ?
C12 C17 H17 120.2 . . ?
C19 C18 C23 112.69(15) . . ?
C19 C18 B1 127.35(16) . . ?
C23 C18 B1 119.52(15) . . ?
F1 C19 C18 121.50(15) . . ?
F1 C19 C20 114.22(16) . . ?
C18 C19 C20 124.28(17) . . ?
F2 C20 C21 119.45(15) . . ?
F2 C20 C19 120.41(16) . . ?
C21 C20 C19 120.14(17) . . ?
F3 C21 C20 120.65(16) . . ?
F3 C21 C22 120.94(16) . . ?
C20 C21 C22 118.41(15) . . ?
F4 C22 C21 119.50(15) . . ?
F4 C22 C23 120.93(16) . . ?
C21 C22 C23 119.57(16) . . ?
F5 C23 C22 115.95(15) . . ?
F5 C23 C18 119.17(15) . . ?
C22 C23 C18 124.87(16) . . ?
C29 C24 C25 112.77(17) . . ?
C29 C24 B1 126.47(16) . . ?
C25 C24 B1 120.52(16) . . ?
F6 C25 C26 116.25(17) . . ?
F6 C25 C24 118.69(17) . . ?
C26 C25 C24 125.06(19) . . ?
F7 C26 C27 120.10(18) . . ?
F7 C26 C25 120.7(2) . . ?
C27 C26 C25 119.21(18) . . ?
F8 C27 C28 120.1(2) . . ?
F8 C27 C26 121.33(19) . . ?
C28 C27 C26 118.57(18) . . ?
F9 C28 C27 119.42(18) . . ?
F9 C28 C29 120.34(18) . . ?
C27 C28 C29 120.22(19) . . ?
F10 C29 C24 121.24(16) . . ?
F10 C29 C28 114.68(17) . . ?
C24 C29 C28 124.05(18) . . ?
C35 C30 C31 112.69(16) . . ?
C35 C30 B1 128.07(15) . . ?
C31 C30 B1 119.19(15) . . ?
F11 C31 C32 115.70(15) . . ?
F11 C31 C30 119.11(15) . . ?
C32 C31 C30 125.18(16) . . ?
F12 C32 C31 120.84(16) . . ?
F12 C32 C33 119.83(16) . . ?
C31 C32 C33 119.32(16) . . ?
F13 C33 C34 120.58(16) . . ?
F13 C33 C32 120.61(16) . . ?
C34 C33 C32 118.78(16) . . ?
F14 C34 C33 119.94(16) . . ?
F14 C34 C35 120.21(16) . . ?
C33 C34 C35 119.78(16) . . ?
F15 C35 C34 114.77(15) . . ?
F15 C35 C30 120.96(15) . . ?
C34 C35 C30 124.23(16) . . ?
C37 C36 C41 113.02(16) . . ?
C37 C36 B1 127.67(16) . . ?
C41 C36 B1 119.22(15) . . ?
F16 C37 C38 114.86(16) . . ?
F16 C37 C36 121.24(16) . . ?
C38 C37 C36 123.90(18) . . ?
F17 C38 C39 119.87(17) . . ?
F17 C38 C37 120.01(18) . . ?
C39 C38 C37 120.12(17) . . ?
F18 C39 C38 120.31(17) . . ?
F18 C39 C40 120.98(18) . . ?
C38 C39 C40 118.71(17) . . ?
F19 C40 C39 120.19(17) . . ?
F19 C40 C41 120.60(17) . . ?
C39 C40 C41 119.20(18) . . ?
F20 C41 C40 116.03(16) . . ?
F20 C41 C36 119.04(16) . . ?
C40 C41 C36 124.91(17) . . ?
C30 B1 C36 103.17(14) . . ?
C30 B1 C24 111.73(14) . . ?
C36 B1 C24 113.35(14) . . ?
C30 B1 C18 114.45(14) . . ?
C36 B1 C18 112.40(15) . . ?
C24 B1 C18 102.14(13) . . ?
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
Fe1 C8 2.065(2) . ?
Fe1 C2 2.0697(18) . ?
Fe1 C7 2.070(2) . ?
Fe1 C3 2.0718(19) . ?
Fe1 C9 2.0867(19) . ?
Fe1 C6 2.096(2) . ?
Fe1 C1 2.0979(17) . ?
Fe1 C4 2.1053(19) . ?
Fe1 C10 2.110(2) . ?
Fe1 C5 2.1246(18) . ?
O1 C11 1.215(2) . ?
F1 C19 1.355(2) . ?
F2 C20 1.345(2) . ?
F3 C21 1.3429(19) . ?
F4 C22 1.348(2) . ?
F5 C23 1.356(2) . ?
F6 C25 1.355(2) . ?
F7 C26 1.341(2) . ?
F8 C27 1.341(2) . ?
F9 C28 1.349(2) . ?
F10 C29 1.356(2) . ?
F11 C31 1.359(2) . ?
F12 C32 1.3499(19) . ?
F13 C33 1.341(2) . ?
F14 C34 1.348(2) . ?
F15 C35 1.3538(19) . ?
F16 C37 1.354(2) . ?
F17 C38 1.347(2) . ?
F18 C39 1.341(2) . ?
F19 C40 1.349(2) . ?
F20 C41 1.360(2) . ?
C1 C5 1.418(3) . ?
C1 C2 1.423(3) . ?
C1 C11 1.508(3) . ?
C2 C3 1.419(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.393(3) . ?
C6 C10 1.398(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.408(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.484(2) . ?
C12 C13 1.389(3) . ?
C12 C17 1.398(3) . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.383(3) . ?
C18 C23 1.396(2) . ?
C18 B1 1.660(2) . ?
C19 C20 1.384(2) . ?
C20 C21 1.372(3) . ?
C21 C22 1.374(3) . ?
C22 C23 1.375(2) . ?
C24 C29 1.383(3) . ?
C24 C25 1.391(3) . ?
C24 B1 1.657(3) . ?
C25 C26 1.380(3) . ?
C26 C27 1.373(3) . ?
C27 C28 1.369(3) . ?
C28 C29 1.386(3) . ?
C30 C35 1.388(2) . ?
C30 C31 1.394(2) . ?
C30 B1 1.653(3) . ?
C31 C32 1.371(2) . ?
C32 C33 1.375(3) . ?
C33 C34 1.374(3) . ?
C34 C35 1.385(2) . ?
C36 C37 1.387(3) . ?
C36 C41 1.393(3) . ?
C36 B1 1.656(3) . ?
C37 C38 1.386(3) . ?
C38 C39 1.372(3) . ?
C39 C40 1.377(3) . ?
C40 C41 1.379(3) . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.1(2) . . . . ?
C11 C1 C2 C3 177.77(16) . . . . ?
Fe1 C1 C2 C3 60.95(12) . . . . ?
C5 C1 C2 Fe1 -61.05(12) . . . . ?
C11 C1 C2 Fe1 116.82(17) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
Fe1 C2 C3 C4 61.36(13) . . . . ?
C1 C2 C3 Fe1 -61.64(12) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
Fe1 C3 C4 C5 60.90(13) . . . . ?
C2 C3 C4 Fe1 -60.35(12) . . . . ?
C3 C4 C5 C1 -0.6(2) . . . . ?
Fe1 C4 C5 C1 58.85(13) . . . . ?
C3 C4 C5 Fe1 -59.45(13) . . . . ?
C2 C1 C5 C4 0.4(2) . . . . ?
C11 C1 C5 C4 -177.43(17) . . . . ?
Fe1 C1 C5 C4 -59.09(13) . . . . ?
C2 C1 C5 Fe1 59.52(12) . . . . ?
C11 C1 C5 Fe1 -118.34(18) . . . . ?
C10 C6 C7 C8 0.2(2) . . . . ?
Fe1 C6 C7 C8 -60.60(14) . . . . ?
C10 C6 C7 Fe1 60.82(14) . . . . ?
C6 C7 C8 C9 0.0(2) . . . . ?
Fe1 C7 C8 C9 -61.62(14) . . . . ?
C6 C7 C8 Fe1 61.60(14) . . . . ?
C7 C8 C9 C10 -0.2(2) . . . . ?
Fe1 C8 C9 C10 -61.30(14) . . . . ?
C7 C8 C9 Fe1 61.12(14) . . . . ?
C7 C6 C10 C9 -0.3(2) . . . . ?
Fe1 C6 C10 C9 59.44(14) . . . . ?
C7 C6 C10 Fe1 -59.76(14) . . . . ?
C8 C9 C10 C6 0.3(2) . . . . ?
Fe1 C9 C10 C6 -59.71(14) . . . . ?
C8 C9 C10 Fe1 60.02(14) . . . . ?
C5 C1 C11 O1 110.5(2) . . . . ?
C2 C1 C11 O1 -66.9(2) . . . . ?
Fe1 C1 C11 O1 20.0(2) . . . . ?
C5 C1 C11 C12 -70.1(2) . . . . ?
C2 C1 C11 C12 112.4(2) . . . . ?
Fe1 C1 C11 C12 -160.64(13) . . . . ?
O1 C11 C12 C13 157.98(18) . . . . ?
C1 C11 C12 C13 -21.4(2) . . . . ?
O1 C11 C12 C17 -20.7(3) . . . . ?
C1 C11 C12 C17 159.92(17) . . . . ?
C17 C12 C13 C14 1.9(3) . . . . ?
C11 C12 C13 C14 -176.79(17) . . . . ?
C12 C13 C14 C15 -1.9(3) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C17 1.6(3) . . . . ?
C15 C16 C17 C12 -1.7(3) . . . . ?
C13 C12 C17 C16 -0.1(3) . . . . ?
C11 C12 C17 C16 178.63(17) . . . . ?
C23 C18 C19 F1 176.93(15) . . . . ?
B1 C18 C19 F1 4.7(3) . . . . ?
C23 C18 C19 C20 -2.3(3) . . . . ?
B1 C18 C19 C20 -174.56(17) . . . . ?
F1 C19 C20 F2 2.8(2) . . . . ?
C18 C19 C20 F2 -177.98(17) . . . . ?
F1 C19 C20 C21 -177.21(16) . . . . ?
C18 C19 C20 C21 2.1(3) . . . . ?
F2 C20 C21 F3 -0.3(3) . . . . ?
C19 C20 C21 F3 179.65(16) . . . . ?
F2 C20 C21 C22 179.80(16) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
F3 C21 C22 F4 -1.5(3) . . . . ?
C20 C21 C22 F4 178.33(16) . . . . ?
F3 C21 C22 C23 179.08(15) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
F4 C22 C23 F5 0.8(2) . . . . ?
C21 C22 C23 F5 -179.84(15) . . . . ?
F4 C22 C23 C18 -178.68(16) . . . . ?
C21 C22 C23 C18 0.7(3) . . . . ?
C19 C18 C23 F5 -178.53(15) . . . . ?
B1 C18 C23 F5 -5.6(2) . . . . ?
C19 C18 C23 C22 0.9(3) . . . . ?
B1 C18 C23 C22 173.87(16) . . . . ?
C29 C24 C25 F6 -177.62(14) . . . . ?
B1 C24 C25 F6 -2.8(2) . . . . ?
C29 C24 C25 C26 2.6(3) . . . . ?
B1 C24 C25 C26 177.41(16) . . . . ?
F6 C25 C26 F7 0.6(2) . . . . ?
C24 C25 C26 F7 -179.62(16) . . . . ?
F6 C25 C26 C27 -179.54(16) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
F7 C26 C27 F8 -1.5(3) . . . . ?
C25 C26 C27 F8 178.61(16) . . . . ?
F7 C26 C27 C28 177.93(16) . . . . ?
C25 C26 C27 C28 -1.9(3) . . . . ?
F8 C27 C28 F9 2.0(3) . . . . ?
C26 C27 C28 F9 -177.47(16) . . . . ?
F8 C27 C28 C29 -179.92(16) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C25 C24 C29 F10 174.07(15) . . . . ?
B1 C24 C29 F10 -0.4(3) . . . . ?
C25 C24 C29 C28 -4.0(2) . . . . ?
B1 C24 C29 C28 -178.43(16) . . . . ?
F9 C28 C29 F10 2.5(2) . . . . ?
C27 C28 C29 F10 -175.59(16) . . . . ?
F9 C28 C29 C24 -179.34(16) . . . . ?
C27 C28 C29 C24 2.6(3) . . . . ?
C35 C30 C31 F11 179.90(15) . . . . ?
B1 C30 C31 F11 2.2(2) . . . . ?
C35 C30 C31 C32 -1.1(3) . . . . ?
B1 C30 C31 C32 -178.78(17) . . . . ?
F11 C31 C32 F12 -0.3(3) . . . . ?
C30 C31 C32 F12 -179.33(16) . . . . ?
F11 C31 C32 C33 179.74(16) . . . . ?
C30 C31 C32 C33 0.7(3) . . . . ?
F12 C32 C33 F13 -1.9(3) . . . . ?
C31 C32 C33 F13 178.08(17) . . . . ?
F12 C32 C33 C34 179.83(17) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
F13 C33 C34 F14 -1.1(3) . . . . ?
C32 C33 C34 F14 177.21(16) . . . . ?
F13 C33 C34 C35 -178.07(16) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
F14 C34 C35 F15 0.4(2) . . . . ?
C33 C34 C35 F15 177.37(16) . . . . ?
F14 C34 C35 C30 -177.72(16) . . . . ?
C33 C34 C35 C30 -0.7(3) . . . . ?
C31 C30 C35 F15 -176.88(15) . . . . ?
B1 C30 C35 F15 0.5(3) . . . . ?
C31 C30 C35 C34 1.1(3) . . . . ?
B1 C30 C35 C34 178.52(17) . . . . ?
C41 C36 C37 F16 -176.23(14) . . . . ?
B1 C36 C37 F16 0.3(3) . . . . ?
C41 C36 C37 C38 3.8(2) . . . . ?
B1 C36 C37 C38 -179.70(16) . . . . ?
F16 C37 C38 F17 -0.9(2) . . . . ?
C36 C37 C38 F17 179.04(15) . . . . ?
F16 C37 C38 C39 178.66(15) . . . . ?
C36 C37 C38 C39 -1.4(3) . . . . ?
F17 C38 C39 F18 -2.8(3) . . . . ?
C37 C38 C39 F18 177.63(16) . . . . ?
F17 C38 C39 C40 177.58(16) . . . . ?
C37 C38 C39 C40 -2.0(3) . . . . ?
F18 C39 C40 F19 2.4(3) . . . . ?
C38 C39 C40 F19 -177.95(15) . . . . ?
F18 C39 C40 C41 -177.08(16) . . . . ?
C38 C39 C40 C41 2.6(3) . . . . ?
F19 C40 C41 F20 -1.1(2) . . . . ?
C39 C40 C41 F20 178.35(15) . . . . ?
F19 C40 C41 C36 -179.30(15) . . . . ?
C39 C40 C41 C36 0.2(3) . . . . ?
C37 C36 C41 F20 178.65(14) . . . . ?
B1 C36 C41 F20 1.8(2) . . . . ?
C37 C36 C41 C40 -3.2(2) . . . . ?
B1 C36 C41 C40 179.95(16) . . . . ?
C35 C30 B1 C36 -114.59(19) . . . . ?
C31 C30 B1 C36 62.7(2) . . . . ?
C35 C30 B1 C24 123.31(18) . . . . ?
C31 C30 B1 C24 -59.4(2) . . . . ?
C35 C30 B1 C18 7.8(3) . . . . ?
C31 C30 B1 C18 -174.88(16) . . . . ?
C37 C36 B1 C30 -109.96(19) . . . . ?
C41 C36 B1 C30 66.34(18) . . . . ?
C37 C36 B1 C24 11.1(2) . . . . ?
C41 C36 B1 C24 -172.65(15) . . . . ?
C37 C36 B1 C18 126.25(18) . . . . ?
C41 C36 B1 C18 -57.5(2) . . . . ?
C29 C24 B1 C30 -13.2(2) . . . . ?
C25 C24 B1 C30 172.72(15) . . . . ?
C29 C24 B1 C36 -129.30(18) . . . . ?
C25 C24 B1 C36 56.7(2) . . . . ?
C29 C24 B1 C18 109.54(18) . . . . ?
C25 C24 B1 C18 -64.49(19) . . . . ?
C19 C18 B1 C30 -130.23(19) . . . . ?
C23 C18 B1 C30 58.0(2) . . . . ?
C19 C18 B1 C36 -13.0(3) . . . . ?
C23 C18 B1 C36 175.24(15) . . . . ?
C19 C18 B1 C24 108.85(19) . . . . ?
C23 C18 B1 C24 -62.95(19) . . . . ?
