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#$Date: 2021-04-09 11:30:53 +0300 (Fri, 09 Apr 2021) $
#$Revision: 264012 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/16/1561611.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_1561611
loop_
_publ_author_name
'Ombaka, L.M.'
'Ndungu, P.G.'
'Omondi, B.'
'McGettrick, J.D.'
'Davies, M.L.'
'Nyamori, V.O.'
_publ_section_title
;
 A facile approach towards increasing the nitrogen-content in
 nitrogen-doped carbon nanotubes via halogenated catalysts
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              202
_journal_page_last               211
_journal_paper_doi               10.1016/j.jssc.2016.01.007
_journal_volume                  235
_journal_year                    2016
_chemical_formula_moiety         'C30 H18 F6 Fe N2'
_chemical_formula_sum            'C30 H18 F6 Fe N2'
_chemical_formula_weight         576.31
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'iterative - e.g. charge flipping method'
_atom_sites_solution_secondary   'iterative - e.g. charge flipping method'
_cell_angle_alpha                78.379(2)
_cell_angle_beta                 87.424(2)
_cell_angle_gamma                86.612(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3569(3)
_cell_length_b                   11.7726(4)
_cell_length_c                   14.2107(5)
_cell_measurement_reflns_used    30003
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.768
_cell_measurement_wavelength     0.71073
_cell_volume                     1202.76(8)
_computing_cell_refinement       'SAINT-plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30003
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.768
_diffrn_source                   graphite
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.881
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5945
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0436P)²+8.0831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1782
_reflns_Friedel_coverage         0
_reflns_number_gt                5795
_reflns_number_total             5945
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2016-235-202.cif
_cod_data_source_block           1
_cod_database_code               1561611
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.94
loop_
_symmetry_equiv_pos_as_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
C1 C 0.0913(5) 0.6674(3) 0.3741(3) 0.0140(7) Uani 1 1 d . . . . .
C2 C 0.1843(5) 0.6183(3) 0.2990(3) 0.0163(7) Uani 1 1 d . . . . .
H2 H 0.2781 0.5523 0.3089 0.02 Uiso 1 1 calc R U . . .
C3 C 0.1234(5) 0.6801(3) 0.2088(3) 0.0191(7) Uani 1 1 d . . . . .
H3 H 0.1654 0.665 0.1443 0.023 Uiso 1 1 calc R U . . .
C4 C -0.0082(5) 0.7681(3) 0.2266(3) 0.0193(7) Uani 1 1 d . . . . .
H4 H -0.0744 0.8254 0.1764 0.023 Uiso 1 1 calc R U . . .
C5 C -0.0268(5) 0.7624(3) 0.3277(3) 0.0160(7) Uani 1 1 d . . . . .
H5 H -0.1096 0.8137 0.3607 0.019 Uiso 1 1 calc R U . . .
C6 C 0.4733(5) 0.8416(3) 0.2080(3) 0.0192(7) Uani 1 1 d . . . . .
H6 H 0.534 0.8047 0.1564 0.023 Uiso 1 1 calc R U . . .
C7 C 0.3408(6) 0.9356(3) 0.1937(3) 0.0205(8) Uani 1 1 d . . . . .
H7 H 0.2918 0.9761 0.1305 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2889(5) 0.9615(3) 0.2849(3) 0.0169(7) Uani 1 1 d . . . . .
H8 H 0.1962 1.0231 0.2967 0.02 Uiso 1 1 calc R U . . .
C9 C 0.3896(5) 0.8839(3) 0.3573(3) 0.0148(7) Uani 1 1 d . . . . .
C10 C 0.5038(5) 0.8081(3) 0.3081(3) 0.0161(7) Uani 1 1 d . . . . .
H10 H 0.5903 0.7441 0.3391 0.019 Uiso 1 1 calc R U . . .
C11 C 0.1293(5) 0.6232(3) 0.4738(3) 0.0141(6) Uani 1 1 d . . . . .
H11 H 0.2038 0.5534 0.4857 0.017 Uiso 1 1 calc R U . . .
C12 C 0.0760(5) 0.6652(3) 0.5534(3) 0.0142(7) Uani 1 1 d . . . . .
C13 C -0.0302(5) 0.7738(3) 0.5439(3) 0.0165(7) Uani 1 1 d . . . . .
C14 C 0.1236(5) 0.6080(3) 0.6524(3) 0.0142(7) Uani 1 1 d . . . . .
C15 C 0.0419(5) 0.6475(3) 0.7312(3) 0.0192(7) Uani 1 1 d . . . . .
H15 H -0.0453 0.7111 0.721 0.023 Uiso 1 1 calc R U . . .
C16 C 0.0863(6) 0.5948(4) 0.8247(3) 0.0207(8) Uani 1 1 d . . . . .
H16 H 0.0289 0.6219 0.8778 0.025 Uiso 1 1 calc R U . . .
C17 C 0.2145(5) 0.5027(3) 0.8396(3) 0.0189(7) Uani 1 1 d . . . . .
C18 C 0.2991(6) 0.4631(3) 0.7614(3) 0.0185(7) Uani 1 1 d . . . . .
H18 H 0.3876 0.4002 0.772 0.022 Uiso 1 1 calc R U . . .
C19 C 0.2539(5) 0.5155(3) 0.6685(3) 0.0173(7) Uani 1 1 d . . . . .
H19 H 0.3118 0.4883 0.6155 0.021 Uiso 1 1 calc R U . . .
C20 C 0.2597(6) 0.4408(4) 0.9399(3) 0.0251(8) Uani 1 1 d . . . . .
C21 C 0.3665(5) 0.8900(3) 0.4576(3) 0.0139(6) Uani 1 1 d . . . . .
H21 H 0.2945 0.9553 0.4701 0.017 Uiso 1 1 calc R U . . .
C22 C 0.4313(5) 0.8173(3) 0.5366(3) 0.0138(6) Uani 1 1 d . . . . .
C23 C 0.5362(5) 0.7129(3) 0.5265(3) 0.0160(7) Uani 1 1 d . . . . .
C24 C 0.3958(5) 0.8347(3) 0.6364(3) 0.0147(7) Uani 1 1 d . . . . .
C25 C 0.2665(5) 0.9195(3) 0.6578(3) 0.0163(7) Uani 1 1 d . . . . .
H25 H 0.2024 0.9685 0.6072 0.02 Uiso 1 1 calc R U . . .
C26 C 0.2318(6) 0.9322(3) 0.7516(3) 0.0200(8) Uani 1 1 d . . . . .
H26 H 0.1434 0.9893 0.7653 0.024 Uiso 1 1 calc R U . . .
C27 C 0.3263(6) 0.8615(3) 0.8262(3) 0.0206(8) Uani 1 1 d . . . . .
C28 C 0.4531(6) 0.7775(3) 0.8068(3) 0.0219(8) Uani 1 1 d . . . . .
H28 H 0.5162 0.7288 0.8579 0.026 Uiso 1 1 calc R U . . .
C29 C 0.4888(5) 0.7641(3) 0.7125(3) 0.0187(7) Uani 1 1 d . . . . .
H29 H 0.5771 0.7065 0.6996 0.022 Uiso 1 1 calc R U . . .
F1 F 0.1680(5) 0.3438(3) 0.9670(2) 0.0407(8) Uani 1 1 d . . . . .
F2 F 0.4361(4) 0.4074(3) 0.9468(2) 0.0400(7) Uani 1 1 d . . . . .
F3 F 0.2206(4) 0.5063(3) 1.00538(19) 0.0354(6) Uani 1 1 d . . . . .
Fe1 Fe 0.23621(7) 0.79202(4) 0.28250(4) 0.01197(14) Uani 1 1 d . . . . .
N1 N -0.1111(5) 0.8605(3) 0.5390(3) 0.0219(7) Uani 1 1 d . . . . .
N2 N 0.6169(5) 0.6282(3) 0.5211(3) 0.0219(7) Uani 1 1 d . . . . .
C30 C 0.2823(7) 0.8741(4) 0.9278(3) 0.0340(10) Uani 1 1 d D U . . .
F4A F 0.1935(14) 0.7876(7) 0.9773(5) 0.0557(18) Uani 0.647(15) 1 d D U P A 1
F5A F 0.2033(13) 0.9736(6) 0.9373(9) 0.0477(19) Uani 0.647(15) 1 d D U P A 1
F6A F 0.4423(9) 0.8687(8) 0.9751(5) 0.0448(15) Uani 0.647(15) 1 d D U P A 1
F4B F 0.1182(18) 0.8290(13) 0.9591(9) 0.052(2) Uani 0.353(15) 1 d D U P A 2
F5B F 0.256(2) 0.9855(8) 0.9341(16) 0.038(2) Uani 0.353(15) 1 d D U P A 2
F6B F 0.397(2) 0.8262(13) 0.9934(8) 0.051(2) Uani 0.353(15) 1 d D U P 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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
C2 C1 C5 106.9(3) . .
C2 C1 C11 121.1(3) . .
C5 C1 C11 131.9(3) . .
C2 C1 Fe1 69.6(2) . .
C5 C1 Fe1 68.4(2) . .
C11 C1 Fe1 125.0(3) . .
C3 C2 C1 108.8(3) . .
C3 C2 Fe1 70.0(2) . .
C1 C2 Fe1 69.6(2) . .
C3 C2 H2 125.6 . .
C1 C2 H2 125.6 . .
Fe1 C2 H2 125.6 . .
C2 C3 C4 107.7(3) . .
C2 C3 Fe1 69.9(2) . .
C4 C3 Fe1 69.2(2) . .
C2 C3 H3 126.2 . .
C4 C3 H3 126.2 . .
Fe1 C3 H3 126.2 . .
C5 C4 C3 108.7(3) . .
C5 C4 Fe1 69.0(2) . .
C3 C4 Fe1 70.3(2) . .
C5 C4 H4 125.6 . .
C3 C4 H4 125.6 . .
Fe1 C4 H4 125.6 . .
C4 C5 C1 107.8(3) . .
C4 C5 Fe1 70.2(2) . .
C1 C5 Fe1 70.5(2) . .
C4 C5 H5 126.1 . .
C1 C5 H5 126.1 . .
Fe1 C5 H5 126.1 . .
C7 C6 C10 108.4(3) . .
C7 C6 Fe1 70.2(2) . .
C10 C6 Fe1 69.4(2) . .
C7 C6 H6 125.8 . .
C10 C6 H6 125.8 . .
Fe1 C6 H6 125.8 . .
C6 C7 C8 108.1(3) . .
C6 C7 Fe1 69.5(2) . .
C8 C7 Fe1 69.9(2) . .
C6 C7 H7 125.9 . .
C8 C7 H7 125.9 . .
Fe1 C7 H7 125.9 . .
C7 C8 C9 108.8(3) . .
C7 C8 Fe1 69.8(2) . .
C9 C8 Fe1 70.1(2) . .
C7 C8 H8 125.6 . .
C9 C8 H8 125.6 . .
Fe1 C8 H8 125.6 . .
C8 C9 C21 121.5(3) . .
C8 C9 C10 106.6(3) . .
C21 C9 C10 131.9(3) . .
C8 C9 Fe1 69.4(2) . .
C21 C9 Fe1 126.7(3) . .
C10 C9 Fe1 68.4(2) . .
C6 C10 C9 108.1(3) . .
C6 C10 Fe1 69.9(2) . .
C9 C10 Fe1 70.3(2) . .
C6 C10 H10 126 . .
C9 C10 H10 126 . .
Fe1 C10 H10 126 . .
C12 C11 C1 130.4(3) . .
C12 C11 H11 114.8 . .
C1 C11 H11 114.8 . .
C11 C12 C13 119.8(3) . .
C11 C12 C14 124.1(3) . .
C13 C12 C14 116.0(3) . .
N1 C13 C12 177.7(4) . .
C15 C14 C19 118.9(3) . .
C15 C14 C12 120.4(3) . .
C19 C14 C12 120.7(3) . .
C16 C15 C14 121.0(4) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C17 C16 C15 119.5(4) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C16 C17 C18 120.2(4) . .
C16 C17 C20 120.8(4) . .
C18 C17 C20 119.0(4) . .
C19 C18 C17 120.1(4) . .
C19 C18 H18 120 . .
C17 C18 H18 120 . .
C18 C19 C14 120.4(3) . .
C18 C19 H19 119.8 . .
C14 C19 H19 119.8 . .
F2 C20 F3 107.1(4) . .
F2 C20 F1 106.0(4) . .
F3 C20 F1 107.1(4) . .
F2 C20 C17 112.0(4) . .
F3 C20 C17 112.6(4) . .
F1 C20 C17 111.6(4) . .
C22 C21 C9 130.2(3) . .
C22 C21 H21 114.9 . .
C9 C21 H21 114.9 . .
C21 C22 C23 119.7(3) . .
C21 C22 C24 124.3(3) . .
C23 C22 C24 116.0(3) . .
N2 C23 C22 177.8(4) . .
C29 C24 C25 118.3(3) . .
C29 C24 C22 120.2(3) . .
C25 C24 C22 121.5(3) . .
C26 C25 C24 120.6(3) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C25 C26 C27 120.1(4) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C28 C27 C26 120.2(4) . .
C28 C27 C30 120.5(4) . .
C26 C27 C30 119.2(4) . .
C27 C28 C29 120.1(4) . .
C27 C28 H28 120 . .
C29 C28 H28 120 . .
C28 C29 C24 120.7(4) . .
C28 C29 H29 119.6 . .
C24 C29 H29 119.6 . .
C5 Fe1 C10 151.98(15) . .
C5 Fe1 C6 166.60(15) . .
C10 Fe1 C6 40.64(15) . .
C5 Fe1 C4 40.75(15) . .
C10 Fe1 C4 166.56(16) . .
C6 Fe1 C4 127.40(16) . .
C5 Fe1 C8 109.39(15) . .
C10 Fe1 C8 68.50(15) . .
C6 Fe1 C8 67.99(15) . .
C4 Fe1 C8 115.76(16) . .
C5 Fe1 C7 129.25(16) . .
C10 Fe1 C7 68.32(16) . .
C6 Fe1 C7 40.38(16) . .
C4 Fe1 C7 106.09(16) . .
C8 Fe1 C7 40.33(15) . .
C5 Fe1 C1 41.12(14) . .
C10 Fe1 C1 118.93(15) . .
C6 Fe1 C1 149.73(15) . .
C4 Fe1 C1 68.41(15) . .
C8 Fe1 C1 133.24(15) . .
C7 Fe1 C1 169.83(16) . .
C5 Fe1 C2 68.70(15) . .
C10 Fe1 C2 109.63(15) . .
C6 Fe1 C2 115.57(15) . .
C4 Fe1 C2 67.77(15) . .
C8 Fe1 C2 172.68(15) . .
C7 Fe1 C2 146.36(15) . .
C1 Fe1 C2 40.81(14) . .
C5 Fe1 C3 68.74(15) . .
C10 Fe1 C3 129.10(16) . .
C6 Fe1 C3 105.80(16) . .
C4 Fe1 C3 40.53(16) . .
C8 Fe1 C3 146.61(15) . .
C7 Fe1 C3 113.44(16) . .
C1 Fe1 C3 68.41(15) . .
C2 Fe1 C3 40.09(15) . .
C5 Fe1 C9 118.58(15) . .
C10 Fe1 C9 41.24(14) . .
C6 Fe1 C9 68.64(15) . .
C4 Fe1 C9 149.63(15) . .
C8 Fe1 C9 40.57(14) . .
C7 Fe1 C9 68.33(15) . .
C1 Fe1 C9 111.75(14) . .
C2 Fe1 C9 133.49(15) . .
C3 Fe1 C9 169.78(15) . .
F4A C30 F5A 111.1(6) . .
F6B C30 F5B 107.2(9) . .
F6B C30 F4B 105.5(7) . .
F5B C30 F4B 103.0(8) . .
F4A C30 F6A 103.8(5) . .
F5A C30 F6A 104.2(6) . .
F4A C30 C27 112.9(4) . .
F6B C30 C27 117.7(7) . .
F5A C30 C27 115.3(6) . .
F5B C30 C27 111.4(10) . .
F4B C30 C27 110.8(6) . .
F6A C30 C27 108.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.442(5) .
C1 C5 1.442(5) .
C1 C11 1.442(5) .
C1 Fe1 2.067(4) .
C2 C3 1.418(5) .
C2 Fe1 2.068(4) .
C2 H2 1 .
C3 C4 1.429(6) .
C3 Fe1 2.070(4) .
C3 H3 1 .
C4 C5 1.425(5) .
C4 Fe1 2.055(4) .
C4 H4 1 .
C5 Fe1 2.038(4) .
C5 H5 1 .
C6 C7 1.419(6) .
C6 C10 1.422(5) .
C6 Fe1 2.052(4) .
C6 H6 1 .
C7 C8 1.421(5) .
C7 Fe1 2.061(4) .
C7 H7 1 .
C8 C9 1.433(5) .
C8 Fe1 2.062(4) .
C8 H8 1 .
C9 C21 1.443(5) .
C9 C10 1.450(5) .
C9 Fe1 2.071(4) .
C10 Fe1 2.045(4) .
C10 H10 1 .
C11 C12 1.356(5) .
C11 H11 0.95 .
C12 C13 1.444(5) .
C12 C14 1.479(5) .
C13 N1 1.142(5) .
C14 C15 1.396(5) .
C14 C19 1.398(5) .
C15 C16 1.392(6) .
C15 H15 0.95 .
C16 C17 1.383(6) .
C16 H16 0.95 .
C17 C18 1.398(5) .
C17 C20 1.506(6) .
C18 C19 1.386(5) .
C18 H18 0.95 .
C19 H19 0.95 .
C20 F2 1.335(5) .
C20 F3 1.336(5) .
C20 F1 1.341(5) .
C21 C22 1.355(5) .
C21 H21 0.95 .
C22 C23 1.440(5) .
C22 C24 1.482(5) .
C23 N2 1.144(5) .
C24 C29 1.402(5) .
C24 C25 1.407(5) .
C25 C26 1.383(5) .
C25 H25 0.95 .
C26 C27 1.393(5) .
C26 H26 0.95 .
C27 C28 1.378(6) .
C27 C30 1.500(6) .
C28 C29 1.392(6) .
C28 H28 0.95 .
C29 H29 0.95 .
C30 F4A 1.307(7) .
C30 F6B 1.306(9) .
C30 F5A 1.305(8) .
C30 F5B 1.334(11) .
C30 F4B 1.367(10) .
C30 F6A 1.374(7) .
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
C5 C1 C2 C3 -0.8(4) . . . .
C11 C1 C2 C3 -178.6(3) . . . .
Fe1 C1 C2 C3 -59.2(3) . . . .
C5 C1 C2 Fe1 58.4(2) . . . .
C11 C1 C2 Fe1 -119.4(3) . . . .
C1 C2 C3 C4 -0.1(4) . . . .
Fe1 C2 C3 C4 -59.0(3) . . . .
C1 C2 C3 Fe1 58.9(3) . . . .
C2 C3 C4 C5 1.0(4) . . . .
Fe1 C3 C4 C5 -58.5(3) . . . .
C2 C3 C4 Fe1 59.5(3) . . . .
C3 C4 C5 C1 -1.5(4) . . . .
Fe1 C4 C5 C1 -60.8(2) . . . .
C3 C4 C5 Fe1 59.3(3) . . . .
C2 C1 C5 C4 1.5(4) . . . .
C11 C1 C5 C4 178.9(4) . . . .
Fe1 C1 C5 C4 60.6(3) . . . .
C2 C1 C5 Fe1 -59.2(2) . . . .
C11 C1 C5 Fe1 118.3(4) . . . .
C10 C6 C7 C8 0.3(4) . . . .
Fe1 C6 C7 C8 59.4(3) . . . .
C10 C6 C7 Fe1 -59.1(3) . . . .
C6 C7 C8 C9 0.3(4) . . . .
Fe1 C7 C8 C9 59.4(3) . . . .
C6 C7 C8 Fe1 -59.1(3) . . . .
C7 C8 C9 C21 179.6(3) . . . .
Fe1 C8 C9 C21 -121.2(3) . . . .
C7 C8 C9 C10 -0.8(4) . . . .
Fe1 C8 C9 C10 58.5(2) . . . .
C7 C8 C9 Fe1 -59.2(3) . . . .
C7 C6 C10 C9 -0.8(4) . . . .
Fe1 C6 C10 C9 -60.3(3) . . . .
C7 C6 C10 Fe1 59.5(3) . . . .
C8 C9 C10 C6 0.9(4) . . . .
C21 C9 C10 C6 -179.4(4) . . . .
Fe1 C9 C10 C6 60.0(3) . . . .
C8 C9 C10 Fe1 -59.1(3) . . . .
C21 C9 C10 Fe1 120.5(4) . . . .
C2 C1 C11 C12 170.6(4) . . . .
C5 C1 C11 C12 -6.6(7) . . . .
Fe1 C1 C11 C12 84.9(5) . . . .
C1 C11 C12 C13 -3.0(6) . . . .
C1 C11 C12 C14 178.7(3) . . . .
C11 C12 C14 C15 -170.6(4) . . . .
C13 C12 C14 C15 11.0(5) . . . .
C11 C12 C14 C19 10.8(6) . . . .
C13 C12 C14 C19 -167.6(3) . . . .
C19 C14 C15 C16 -1.1(6) . . . .
C12 C14 C15 C16 -179.7(4) . . . .
C14 C15 C16 C17 0.6(6) . . . .
C15 C16 C17 C18 0.1(6) . . . .
C15 C16 C17 C20 -177.4(4) . . . .
C16 C17 C18 C19 -0.4(6) . . . .
C20 C17 C18 C19 177.2(4) . . . .
C17 C18 C19 C14 -0.1(6) . . . .
C15 C14 C19 C18 0.8(6) . . . .
C12 C14 C19 C18 179.4(4) . . . .
C16 C17 C20 F2 -144.0(4) . . . .
C18 C17 C20 F2 38.4(5) . . . .
C16 C17 C20 F3 -23.1(6) . . . .
C18 C17 C20 F3 159.2(4) . . . .
C16 C17 C20 F1 97.4(5) . . . .
C18 C17 C20 F1 -80.3(5) . . . .
C8 C9 C21 C22 171.3(4) . . . .
C10 C9 C21 C22 -8.3(7) . . . .
Fe1 C9 C21 C22 84.7(5) . . . .
C9 C21 C22 C23 -2.4(6) . . . .
C9 C21 C22 C24 -179.9(4) . . . .
C21 C22 C24 C29 -171.1(4) . . . .
C23 C22 C24 C29 11.4(5) . . . .
C21 C22 C24 C25 10.4(6) . . . .
C23 C22 C24 C25 -167.1(3) . . . .
C29 C24 C25 C26 -0.3(6) . . . .
C22 C24 C25 C26 178.2(4) . . . .
C24 C25 C26 C27 0.6(6) . . . .
C25 C26 C27 C28 -0.8(6) . . . .
C25 C26 C27 C30 -178.1(4) . . . .
C26 C27 C28 C29 0.8(6) . . . .
C30 C27 C28 C29 178.0(4) . . . .
C27 C28 C29 C24 -0.5(6) . . . .
C25 C24 C29 C28 0.3(6) . . . .
C22 C24 C29 C28 -178.3(4) . . . .
C28 C27 C30 F4A -69.7(8) . . . .
C26 C27 C30 F4A 107.5(7) . . . .
C28 C27 C30 F6B 17.4(11) . . . .
C26 C27 C30 F6B -165.3(10) . . . .
C28 C27 C30 F5A 161.2(7) . . . .
C26 C27 C30 F5A -21.5(8) . . . .
C28 C27 C30 F5B 141.9(9) . . . .
C26 C27 C30 F5B -40.9(9) . . . .
C28 C27 C30 F4B -104.0(9) . . . .
C26 C27 C30 F4B 73.2(9) . . . .
C28 C27 C30 F6A 44.8(6) . . . .
C26 C27 C30 F6A -138.0(5) . . . .
