#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:45:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180154 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/50/7105086.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_7105086
loop_
_publ_author_name
'Jean-Baptiste Sortais'
'Tanja Voss'
'Gerald Kehr'
'Roland Fröhlich'
'Gerhard Erker'
_publ_section_title
;
 1,2-Olefin addition of a frustrated amine--borane Lewis pair
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              7417
_journal_page_last               7418
_journal_paper_doi               10.1039/b915657g
_journal_year                    2009
_chemical_formula_sum            'C35 H21 B F15 Fe N O'
_chemical_formula_weight         823.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.859(1)
_cell_angle_beta                 96.052(1)
_cell_angle_gamma                103.077(1)
_cell_formula_units_Z            2
_cell_length_a                   9.6199(2)
_cell_length_b                   11.9463(3)
_cell_length_c                   14.9994(5)
_cell_measurement_reflns_used    3967
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     1589.21(7)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13635
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.8901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0198P)²+1.2431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                4014
_reflns_number_total             6413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915657g.txt
_cod_data_source_block           erk5080
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105086
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.32978(6) 1.23292(4) 0.27188(4) 0.03578(16) Uani 1 1 d . . .
O1 O 0.3349(2) 0.89962(17) 0.20482(16) 0.0281(5) Uani 1 1 d . . .
N1 N 0.7026(3) 1.1487(2) 0.1792(2) 0.0370(7) Uani 1 1 d . . .
B1 B 0.3707(4) 0.7843(3) 0.2215(3) 0.0279(9) Uani 1 1 d . . .
C1 C 0.4668(4) 1.3507(3) 0.3885(3) 0.0421(10) Uani 1 1 d . . .
C2 C 0.3560(4) 1.4019(3) 0.3607(3) 0.0506(11) Uani 1 1 d . . .
H2 H 0.3713 1.4738 0.3444 0.061 Uiso 1 1 calc R . .
C3 C 0.2197(5) 1.3280(4) 0.3613(3) 0.0634(14) Uani 1 1 d . . .
H3 H 0.1290 1.3410 0.3446 0.076 Uiso 1 1 calc R . .
C4 C 0.2437(5) 1.2304(4) 0.3917(3) 0.0621(13) Uani 1 1 d . . .
H4 H 0.1721 1.1673 0.3991 0.074 Uiso 1 1 calc R . .
C5 C 0.3952(5) 1.2455(3) 0.4088(3) 0.0485(11) Uani 1 1 d . . .
H5 H 0.4412 1.1938 0.4302 0.058 Uiso 1 1 calc R . .
C6 C 0.6272(4) 1.3927(3) 0.3880(3) 0.0462(10) Uani 1 1 d . . .
H6 H 0.6767 1.4143 0.4540 0.055 Uiso 1 1 calc R . .
C7 C 0.6656(5) 1.5073(3) 0.3597(4) 0.0660(14) Uani 1 1 d . . .
H7A H 0.6124 1.4930 0.2972 0.099 Uiso 1 1 calc R . .
H7B H 0.7689 1.5303 0.3595 0.099 Uiso 1 1 calc R . .
H7C H 0.6399 1.5717 0.4043 0.099 Uiso 1 1 calc R . .
C8 C 0.6863(4) 1.2916(3) 0.3306(3) 0.0431(10) Uani 1 1 d . . .
H8A H 0.6576 1.2216 0.3532 0.052 Uiso 1 1 calc R . .
H8B H 0.7924 1.3192 0.3448 0.052 Uiso 1 1 calc R . .
C9 C 0.6392(4) 1.2484(3) 0.2227(3) 0.0356(9) Uani 1 1 d . . .
H9 H 0.6772 1.3168 0.1990 0.043 Uiso 1 1 calc R . .
C10 C 0.4764(4) 1.2053(3) 0.1896(2) 0.0301(8) Uani 1 1 d . . .
C11 C 0.3869(4) 1.2673(3) 0.1527(3) 0.0393(9) Uani 1 1 d . . .
H11 H 0.4200 1.3428 0.1433 0.047 Uiso 1 1 calc R . .
C12 C 0.2414(4) 1.1990(3) 0.1322(3) 0.0428(10) Uani 1 1 d . . .
H12 H 0.1618 1.2223 0.1084 0.051 Uiso 1 1 calc R . .
C13 C 0.2339(4) 1.0900(3) 0.1529(3) 0.0366(9) Uani 1 1 d . . .
H13 H 0.1493 1.0286 0.1464 0.044 Uiso 1 1 calc R . .
C14 C 0.3797(4) 1.0903(3) 0.1860(2) 0.0278(8) Uani 1 1 d . . .
C15 C 0.4226(4) 1.0006(3) 0.2177(2) 0.0257(8) Uani 1 1 d . . .
H15 H 0.5182 1.0164 0.2489 0.031 Uiso 1 1 calc R . .
C16 C 0.6721(5) 1.1180(4) 0.0769(3) 0.0520(11) Uani 1 1 d . . .
H16A H 0.7227 1.1852 0.0579 0.078 Uiso 1 1 calc R . .
H16B H 0.5685 1.1010 0.0556 0.078 Uiso 1 1 calc R . .
H16C H 0.7046 1.0473 0.0490 0.078 Uiso 1 1 calc R . .
C17 C 0.8601(4) 1.1781(4) 0.2112(3) 0.0553(12) Uani 1 1 d . . .
H17A H 0.8994 1.1188 0.1713 0.083 Uiso 1 1 calc R . .
H17B H 0.8794 1.1773 0.2758 0.083 Uiso 1 1 calc R . .
H17C H 0.9054 1.2577 0.2077 0.083 Uiso 1 1 calc R . .
C21 C 0.2954(4) 0.6793(3) 0.1219(2) 0.0276(8) Uani 1 1 d . . .
C22 C 0.3453(4) 0.5778(3) 0.0901(3) 0.0317(8) Uani 1 1 d . . .
F22 F 0.4513(2) 0.55950(16) 0.14781(15) 0.0455(6) Uani 1 1 d . . .
C23 C 0.2939(4) 0.4908(3) 0.0045(3) 0.0387(9) Uani 1 1 d . . .
F23 F 0.3491(3) 0.39430(18) -0.01904(16) 0.0584(7) Uani 1 1 d . . .
C24 C 0.1840(4) 0.5006(3) -0.0563(3) 0.0423(10) Uani 1 1 d . . .
F24 F 0.1328(3) 0.4172(2) -0.14063(16) 0.0652(7) Uani 1 1 d . . .
C25 C 0.1262(4) 0.5969(3) -0.0275(3) 0.0389(9) Uani 1 1 d . . .
F25 F 0.0155(3) 0.60723(19) -0.08564(17) 0.0592(6) Uani 1 1 d . . .
C26 C 0.1793(4) 0.6816(3) 0.0591(3) 0.0309(8) Uani 1 1 d . . .
F26 F 0.1102(2) 0.76923(17) 0.08060(15) 0.0460(6) Uani 1 1 d . . .
C31 C 0.2892(4) 0.7647(3) 0.3086(2) 0.0293(8) Uani 1 1 d . . .
C32 C 0.3006(4) 0.8602(3) 0.3888(3) 0.0369(9) Uani 1 1 d . . .
F32 F 0.3915(3) 0.96893(17) 0.39855(15) 0.0565(6) Uani 1 1 d . . .
C33 C 0.2258(4) 0.8513(4) 0.4605(3) 0.0444(10) Uani 1 1 d . . .
F33 F 0.2411(3) 0.9484(2) 0.53583(17) 0.0763(8) Uani 1 1 d . . .
C34 C 0.1348(4) 0.7430(4) 0.4561(3) 0.0420(10) Uani 1 1 d . . .
F34 F 0.0582(3) 0.7338(2) 0.52493(17) 0.0631(7) Uani 1 1 d . . .
C35 C 0.1237(4) 0.6453(3) 0.3810(3) 0.0380(9) Uani 1 1 d . . .
F35 F 0.0375(2) 0.5367(2) 0.37683(18) 0.0620(7) Uani 1 1 d . . .
C36 C 0.2000(4) 0.6570(3) 0.3101(3) 0.0321(8) Uani 1 1 d . . .
F36 F 0.1842(2) 0.55401(16) 0.23977(15) 0.0490(6) Uani 1 1 d . . .
C41 C 0.5460(4) 0.8069(3) 0.2396(2) 0.0274(8) Uani 1 1 d . . .
C42 C 0.6307(4) 0.8021(3) 0.3181(2) 0.0315(8) Uani 1 1 d . . .
F42 F 0.5689(2) 0.77641(19) 0.38971(15) 0.0485(6) Uani 1 1 d . . .
C43 C 0.7785(4) 0.8205(3) 0.3293(3) 0.0420(10) Uani 1 1 d . . .
F43 F 0.8545(2) 0.8154(2) 0.40833(17) 0.0642(7) Uani 1 1 d . . .
C44 C 0.8512(4) 0.8467(3) 0.2609(3) 0.0422(10) Uani 1 1 d . . .
F44 F 0.9953(2) 0.8666(2) 0.27121(18) 0.0680(7) Uani 1 1 d . . .
C45 C 0.7728(4) 0.8517(3) 0.1804(3) 0.0384(9) Uani 1 1 d . . .
F45 F 0.8421(2) 0.8752(2) 0.11133(17) 0.0556(6) Uani 1 1 d . . .
C46 C 0.6262(4) 0.8321(3) 0.1722(2) 0.0315(8) Uani 1 1 d . . .
F46 F 0.5547(2) 0.83891(18) 0.09151(14) 0.0412(5) 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'
N N 0.0061 0.0033 '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'
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
C10 Fe C14 42.54(13) . . ?
C10 Fe C1 98.11(15) . . ?
C14 Fe C1 123.47(14) . . ?
C10 Fe C2 118.64(15) . . ?
C14 Fe C2 159.57(15) . . ?
C1 Fe C2 41.04(15) . . ?
C10 Fe C5 114.48(16) . . ?
C14 Fe C5 109.57(14) . . ?
C1 Fe C5 40.83(15) . . ?
C2 Fe C5 67.77(16) . . ?
C10 Fe C11 41.10(13) . . ?
C14 Fe C11 68.56(13) . . ?
C1 Fe C11 110.99(16) . . ?
C2 Fe C11 102.22(16) . . ?
C5 Fe C11 147.19(17) . . ?
C10 Fe C13 70.78(14) . . ?
C14 Fe C13 41.25(13) . . ?
C1 Fe C13 164.63(13) . . ?
C2 Fe C13 153.80(15) . . ?
C5 Fe C13 133.39(14) . . ?
C11 Fe C13 67.97(14) . . ?
C10 Fe C3 158.01(16) . . ?
C14 Fe C3 159.35(16) . . ?
C1 Fe C3 68.94(17) . . ?
C2 Fe C3 40.26(16) . . ?
C5 Fe C3 67.82(18) . . ?
C11 Fe C3 125.36(17) . . ?
C13 Fe C3 124.90(16) . . ?
C10 Fe C4 152.65(17) . . ?
C14 Fe C4 124.37(16) . . ?
C1 Fe C4 68.84(17) . . ?
C2 Fe C4 67.69(17) . . ?
C5 Fe C4 40.36(17) . . ?
C11 Fe C4 165.48(16) . . ?
C13 Fe C4 116.27(17) . . ?
C3 Fe C4 40.29(17) . . ?
C10 Fe C12 69.27(14) . . ?
C14 Fe C12 67.99(13) . . ?
C1 Fe C12 147.01(15) . . ?
C2 Fe C12 117.32(15) . . ?
C5 Fe C12 172.03(16) . . ?
C11 Fe C12 39.97(14) . . ?
C13 Fe C12 39.89(13) . . ?
C3 Fe C12 111.58(17) . . ?
C4 Fe C12 134.16(18) . . ?
C15 O1 B1 127.1(3) . . ?
C16 N1 C17 109.3(3) . . ?
C16 N1 C9 110.2(3) . . ?
C17 N1 C9 112.7(3) . . ?
O1 B1 C41 108.5(3) . . ?
O1 B1 C21 102.9(3) . . ?
C41 B1 C21 111.0(3) . . ?
O1 B1 C31 104.3(2) . . ?
C41 B1 C31 116.3(3) . . ?
C21 B1 C31 112.5(3) . . ?
C5 C1 C2 106.1(4) . . ?
C5 C1 C6 126.5(3) . . ?
C2 C1 C6 127.2(3) . . ?
C5 C1 Fe 70.0(2) . . ?
C2 C1 Fe 69.8(2) . . ?
C6 C1 Fe 120.7(3) . . ?
C3 C2 C1 109.3(4) . . ?
C3 C2 Fe 70.6(2) . . ?
C1 C2 Fe 69.1(2) . . ?
C3 C2 H2 125.3 . . ?
C1 C2 H2 125.3 . . ?
Fe C2 H2 126.5 . . ?
C2 C3 C4 107.7(4) . . ?
C2 C3 Fe 69.1(2) . . ?
C4 C3 Fe 70.1(2) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
Fe C3 H3 126.2 . . ?
C5 C4 C3 107.5(4) . . ?
C5 C4 Fe 68.9(2) . . ?
C3 C4 Fe 69.6(3) . . ?
C5 C4 H4 126.3 . . ?
C3 C4 H4 126.3 . . ?
Fe C4 H4 126.8 . . ?
C4 C5 C1 109.4(4) . . ?
C4 C5 Fe 70.7(3) . . ?
C1 C5 Fe 69.2(2) . . ?
C4 C5 H5 125.3 . . ?
C1 C5 H5 125.3 . . ?
Fe C5 H5 126.4 . . ?
C1 C6 C7 112.3(3) . . ?
C1 C6 C8 112.5(3) . . ?
C7 C6 C8 113.0(3) . . ?
C1 C6 H6 106.2 . . ?
C7 C6 H6 106.2 . . ?
C8 C6 H6 106.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 C9 117.7(3) . . ?
C6 C8 H8A 107.9 . . ?
C9 C8 H8A 107.9 . . ?
C6 C8 H8B 107.9 . . ?
C9 C8 H8B 107.9 . . ?
H8A C8 H8B 107.2 . . ?
N1 C9 C10 108.1(3) . . ?
N1 C9 C8 110.4(3) . . ?
C10 C9 C8 114.1(3) . . ?
N1 C9 H9 108.0 . . ?
C10 C9 H9 108.0 . . ?
C8 C9 H9 108.0 . . ?
C11 C10 C14 105.6(3) . . ?
C11 C10 C9 126.9(3) . . ?
C14 C10 C9 127.5(3) . . ?
C11 C10 Fe 71.3(2) . . ?
C14 C10 Fe 69.83(18) . . ?
C9 C10 Fe 124.9(2) . . ?
C12 C11 C10 109.8(3) . . ?
C12 C11 Fe 71.0(2) . . ?
C10 C11 Fe 67.57(19) . . ?
C12 C11 H11 125.1 . . ?
C10 C11 H11 125.1 . . ?
Fe C11 H11 127.9 . . ?
C11 C12 C13 109.1(3) . . ?
C11 C12 Fe 69.0(2) . . ?
C13 C12 Fe 69.5(2) . . ?
C11 C12 H12 125.5 . . ?
C13 C12 H12 125.5 . . ?
Fe C12 H12 127.6 . . ?
C12 C13 C14 107.2(3) . . ?
C12 C13 Fe 70.6(2) . . ?
C14 C13 Fe 68.2(2) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
Fe C13 H13 126.3 . . ?
C15 C14 C13 126.5(3) . . ?
C15 C14 C10 125.0(3) . . ?
C13 C14 C10 108.2(3) . . ?
C15 C14 Fe 123.3(2) . . ?
C13 C14 Fe 70.56(19) . . ?
C10 C14 Fe 67.62(17) . . ?
O1 C15 C14 121.0(3) . . ?
O1 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C21 C26 112.7(3) . . ?
C22 C21 B1 122.1(3) . . ?
C26 C21 B1 125.1(3) . . ?
F22 C22 C23 116.1(3) . . ?
F22 C22 C21 118.8(3) . . ?
C23 C22 C21 125.1(3) . . ?
F23 C23 C24 120.1(3) . . ?
F23 C23 C22 120.3(3) . . ?
C24 C23 C22 119.7(3) . . ?
F24 C24 C23 120.8(3) . . ?
F24 C24 C25 121.1(4) . . ?
C23 C24 C25 118.1(3) . . ?
F25 C25 C26 120.2(3) . . ?
F25 C25 C24 119.2(3) . . ?
C26 C25 C24 120.6(4) . . ?
F26 C26 C25 115.0(3) . . ?
F26 C26 C21 121.3(3) . . ?
C25 C26 C21 123.7(3) . . ?
C36 C31 C32 113.3(3) . . ?
C36 C31 B1 125.4(3) . . ?
C32 C31 B1 121.3(3) . . ?
F32 C32 C33 117.1(3) . . ?
F32 C32 C31 119.1(3) . . ?
C33 C32 C31 123.9(3) . . ?
F33 C33 C32 120.6(4) . . ?
F33 C33 C34 119.3(3) . . ?
C32 C33 C34 120.1(4) . . ?
F34 C34 C35 120.8(4) . . ?
F34 C34 C33 120.6(4) . . ?
C35 C34 C33 118.6(3) . . ?
F35 C35 C34 119.5(3) . . ?
F35 C35 C36 120.5(3) . . ?
C34 C35 C36 120.0(3) . . ?
F36 C36 C35 115.4(3) . . ?
F36 C36 C31 120.6(3) . . ?
C35 C36 C31 124.1(3) . . ?
C42 C41 C46 112.9(3) . . ?
C42 C41 B1 126.4(3) . . ?
C46 C41 B1 120.7(3) . . ?
F42 C42 C43 115.7(3) . . ?
F42 C42 C41 120.3(3) . . ?
C43 C42 C41 124.0(3) . . ?
F43 C43 C44 119.0(3) . . ?
F43 C43 C42 120.8(4) . . ?
C44 C43 C42 120.2(4) . . ?
F44 C44 C43 121.0(4) . . ?
F44 C44 C45 120.4(4) . . ?
C43 C44 C45 118.6(3) . . ?
F45 C45 C46 121.3(4) . . ?
F45 C45 C44 119.6(3) . . ?
C46 C45 C44 119.1(3) . . ?
F46 C46 C45 116.5(3) . . ?
F46 C46 C41 118.3(3) . . ?
C45 C46 C41 125.2(3) . . ?
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
Fe C10 1.994(3) . ?
Fe C14 2.024(3) . ?
Fe C1 2.026(4) . ?
Fe C2 2.035(4) . ?
Fe C5 2.037(4) . ?
Fe C11 2.043(4) . ?
Fe C13 2.055(4) . ?
Fe C3 2.055(4) . ?
Fe C4 2.061(4) . ?
Fe C12 2.069(4) . ?
O1 C15 1.258(4) . ?
O1 B1 1.570(4) . ?
N1 C16 1.457(5) . ?
N1 C17 1.471(5) . ?
N1 C9 1.485(4) . ?
B1 C41 1.628(5) . ?
B1 C21 1.633(5) . ?
B1 C31 1.636(5) . ?
C1 C5 1.418(5) . ?
C1 C2 1.424(5) . ?
C1 C6 1.511(5) . ?
C2 C3 1.408(6) . ?
C2 H2 0.9400 . ?
C3 C4 1.418(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.414(6) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.520(5) . ?
C6 C8 1.540(5) . ?
C6 H6 0.9900 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 C9 1.540(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.516(5) . ?
C9 H9 0.9900 . ?
C10 C11 1.418(4) . ?
C10 C14 1.458(4) . ?
C11 C12 1.406(5) . ?
C11 H11 0.9400 . ?
C12 C13 1.407(5) . ?
C12 H12 0.9400 . ?
C13 C14 1.437(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.408(4) . ?
C15 H15 0.9400 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C21 C22 1.387(4) . ?
C21 C26 1.394(5) . ?
C22 F22 1.362(4) . ?
C22 C23 1.370(5) . ?
C23 F23 1.353(4) . ?
C23 C24 1.369(5) . ?
C24 F24 1.339(4) . ?
C24 C25 1.375(5) . ?
C25 F25 1.353(4) . ?
C25 C26 1.371(5) . ?
C26 F26 1.348(3) . ?
C31 C36 1.383(5) . ?
C31 C32 1.388(5) . ?
C32 F32 1.352(4) . ?
C32 C33 1.370(5) . ?
C33 F33 1.348(4) . ?
C33 C34 1.369(5) . ?
C34 F34 1.343(4) . ?
C34 C35 1.358(5) . ?
C35 F35 1.353(4) . ?
C35 C36 1.375(5) . ?
C36 F36 1.349(4) . ?
C41 C42 1.382(5) . ?
C41 C46 1.391(5) . ?
C42 F42 1.353(4) . ?
C42 C43 1.373(5) . ?
C43 F43 1.350(4) . ?
C43 C44 1.366(5) . ?
C44 F44 1.337(4) . ?
C44 C45 1.377(5) . ?
C45 F45 1.348(4) . ?
C45 C46 1.363(5) . ?
C46 F46 1.360(4) . ?
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
C15 O1 B1 C41 -10.7(4) . . . . ?
C15 O1 B1 C21 -128.4(3) . . . . ?
C15 O1 B1 C31 113.9(3) . . . . ?
C10 Fe C1 C5 -118.4(2) . . . . ?
C14 Fe C1 C5 -81.3(3) . . . . ?
C2 Fe C1 C5 116.6(3) . . . . ?
C11 Fe C1 C5 -158.9(2) . . . . ?
C13 Fe C1 C5 -75.8(6) . . . . ?
C3 Fe C1 C5 80.0(3) . . . . ?
C4 Fe C1 C5 36.7(2) . . . . ?
C12 Fe C1 C5 177.5(3) . . . . ?
C10 Fe C1 C2 125.0(2) . . . . ?
C14 Fe C1 C2 162.1(2) . . . . ?
C5 Fe C1 C2 -116.6(3) . . . . ?
C11 Fe C1 C2 84.5(3) . . . . ?
C13 Fe C1 C2 167.6(5) . . . . ?
C3 Fe C1 C2 -36.6(2) . . . . ?
C4 Fe C1 C2 -79.9(3) . . . . ?
C12 Fe C1 C2 60.9(4) . . . . ?
C10 Fe C1 C6 2.9(3) . . . . ?
C14 Fe C1 C6 40.0(3) . . . . ?
C2 Fe C1 C6 -122.1(4) . . . . ?
C5 Fe C1 C6 121.3(4) . . . . ?
C11 Fe C1 C6 -37.6(3) . . . . ?
C13 Fe C1 C6 45.5(7) . . . . ?
C3 Fe C1 C6 -158.7(3) . . . . ?
C4 Fe C1 C6 158.0(3) . . . . ?
C12 Fe C1 C6 -61.2(4) . . . . ?
C5 C1 C2 C3 -1.6(4) . . . . ?
C6 C1 C2 C3 173.2(4) . . . . ?
Fe C1 C2 C3 59.3(3) . . . . ?
C5 C1 C2 Fe -61.0(3) . . . . ?
C6 C1 C2 Fe 113.9(4) . . . . ?
C10 Fe C2 C3 171.9(3) . . . . ?
C14 Fe C2 C3 -168.0(4) . . . . ?
C1 Fe C2 C3 -120.6(4) . . . . ?
C5 Fe C2 C3 -81.5(3) . . . . ?
C11 Fe C2 C3 131.3(3) . . . . ?
C13 Fe C2 C3 66.8(5) . . . . ?
C4 Fe C2 C3 -37.7(3) . . . . ?
C12 Fe C2 C3 91.8(3) . . . . ?
C10 Fe C2 C1 -67.5(3) . . . . ?
C14 Fe C2 C1 -47.3(5) . . . . ?
C5 Fe C2 C1 39.2(2) . . . . ?
C11 Fe C2 C1 -108.0(2) . . . . ?
C13 Fe C2 C1 -172.6(3) . . . . ?
C3 Fe C2 C1 120.6(4) . . . . ?
C4 Fe C2 C1 82.9(3) . . . . ?
C12 Fe C2 C1 -147.6(2) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
Fe C2 C3 C4 59.7(3) . . . . ?
C1 C2 C3 Fe -58.4(3) . . . . ?
C10 Fe C3 C2 -19.4(6) . . . . ?
C14 Fe C3 C2 168.1(4) . . . . ?
C1 Fe C3 C2 37.3(3) . . . . ?
C5 Fe C3 C2 81.3(3) . . . . ?
C11 Fe C3 C2 -64.1(3) . . . . ?
C13 Fe C3 C2 -150.4(2) . . . . ?
C4 Fe C3 C2 119.0(4) . . . . ?
C12 Fe C3 C2 -107.3(3) . . . . ?
C10 Fe C3 C4 -138.4(4) . . . . ?
C14 Fe C3 C4 49.1(6) . . . . ?
C1 Fe C3 C4 -81.7(3) . . . . ?
C2 Fe C3 C4 -119.0(4) . . . . ?
C5 Fe C3 C4 -37.6(3) . . . . ?
C11 Fe C3 C4 176.9(3) . . . . ?
C13 Fe C3 C4 90.7(3) . . . . ?
C12 Fe C3 C4 133.8(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
Fe C3 C4 C5 58.7(3) . . . . ?
C2 C3 C4 Fe -59.1(3) . . . . ?
C10 Fe C4 C5 28.1(5) . . . . ?
C14 Fe C4 C5 79.7(3) . . . . ?
C1 Fe C4 C5 -37.1(2) . . . . ?
C2 Fe C4 C5 -81.4(3) . . . . ?
C11 Fe C4 C5 -129.3(7) . . . . ?
C13 Fe C4 C5 127.0(2) . . . . ?
C3 Fe C4 C5 -119.1(4) . . . . ?
C12 Fe C4 C5 171.5(2) . . . . ?
C10 Fe C4 C3 147.2(3) . . . . ?
C14 Fe C4 C3 -161.1(2) . . . . ?
C1 Fe C4 C3 82.0(3) . . . . ?
C2 Fe C4 C3 37.7(3) . . . . ?
C5 Fe C4 C3 119.1(4) . . . . ?
C11 Fe C4 C3 -10.1(8) . . . . ?
C13 Fe C4 C3 -113.9(3) . . . . ?
C12 Fe C4 C3 -69.4(3) . . . . ?
C3 C4 C5 C1 -0.7(5) . . . . ?
Fe C4 C5 C1 58.5(3) . . . . ?
C3 C4 C5 Fe -59.2(3) . . . . ?
C2 C1 C5 C4 1.4(4) . . . . ?
C6 C1 C5 C4 -173.5(4) . . . . ?
Fe C1 C5 C4 -59.5(3) . . . . ?
C2 C1 C5 Fe 60.9(3) . . . . ?
C6 C1 C5 Fe -114.1(4) . . . . ?
C10 Fe C5 C4 -166.3(2) . . . . ?
C14 Fe C5 C4 -120.5(2) . . . . ?
C1 Fe C5 C4 120.6(3) . . . . ?
C2 Fe C5 C4 81.2(3) . . . . ?
C11 Fe C5 C4 159.0(3) . . . . ?
C13 Fe C5 C4 -80.1(3) . . . . ?
C3 Fe C5 C4 37.6(2) . . . . ?
C12 Fe C5 C4 -49.7(12) . . . . ?
C10 Fe C5 C1 73.1(2) . . . . ?
C14 Fe C5 C1 118.9(2) . . . . ?
C2 Fe C5 C1 -39.4(2) . . . . ?
C11 Fe C5 C1 38.4(4) . . . . ?
C13 Fe C5 C1 159.3(2) . . . . ?
C3 Fe C5 C1 -83.0(2) . . . . ?
C4 Fe C5 C1 -120.6(3) . . . . ?
C12 Fe C5 C1 -170.3(10) . . . . ?
C5 C1 C6 C7 178.0(4) . . . . ?
C2 C1 C6 C7 4.1(6) . . . . ?
Fe C1 C6 C7 91.1(4) . . . . ?
C5 C1 C6 C8 49.2(5) . . . . ?
C2 C1 C6 C8 -124.6(4) . . . . ?
Fe C1 C6 C8 -37.6(4) . . . . ?
C1 C6 C8 C9 70.2(4) . . . . ?
C7 C6 C8 C9 -58.1(5) . . . . ?
C16 N1 C9 C10 61.2(4) . . . . ?
C17 N1 C9 C10 -176.5(3) . . . . ?
C16 N1 C9 C8 -173.3(3) . . . . ?
C17 N1 C9 C8 -50.9(4) . . . . ?
C6 C8 C9 N1 -178.4(3) . . . . ?
C6 C8 C9 C10 -56.4(4) . . . . ?
N1 C9 C10 C11 -131.4(4) . . . . ?
C8 C9 C10 C11 105.3(4) . . . . ?
N1 C9 C10 C14 46.3(5) . . . . ?
C8 C9 C10 C14 -77.0(4) . . . . ?
N1 C9 C10 Fe 136.6(2) . . . . ?
C8 C9 C10 Fe 13.3(4) . . . . ?
C14 Fe C10 C11 115.3(3) . . . . ?
C1 Fe C10 C11 -112.8(2) . . . . ?
C2 Fe C10 C11 -75.0(3) . . . . ?
C5 Fe C10 C11 -152.0(2) . . . . ?
C13 Fe C10 C11 78.2(2) . . . . ?
C3 Fe C10 C11 -60.8(5) . . . . ?
C4 Fe C10 C11 -171.5(3) . . . . ?
C12 Fe C10 C11 35.6(2) . . . . ?
C1 Fe C10 C14 132.0(2) . . . . ?
C2 Fe C10 C14 169.7(2) . . . . ?
C5 Fe C10 C14 92.8(2) . . . . ?
C11 Fe C10 C14 -115.3(3) . . . . ?
C13 Fe C10 C14 -37.08(19) . . . . ?
C3 Fe C10 C14 -176.1(4) . . . . ?
C4 Fe C10 C14 73.2(4) . . . . ?
C12 Fe C10 C14 -79.6(2) . . . . ?
C14 Fe C10 C9 -122.3(3) . . . . ?
C1 Fe C10 C9 9.7(3) . . . . ?
C2 Fe C10 C9 47.5(3) . . . . ?
C5 Fe C10 C9 -29.5(3) . . . . ?
C11 Fe C10 C9 122.5(3) . . . . ?
C13 Fe C10 C9 -159.3(3) . . . . ?
C3 Fe C10 C9 61.6(6) . . . . ?
C4 Fe C10 C9 -49.1(5) . . . . ?
C12 Fe C10 C9 158.1(3) . . . . ?
C14 C10 C11 C12 3.3(4) . . . . ?
C9 C10 C11 C12 -178.6(3) . . . . ?
Fe C10 C11 C12 -58.5(3) . . . . ?
C14 C10 C11 Fe 61.8(2) . . . . ?
C9 C10 C11 Fe -120.1(4) . . . . ?
C10 Fe C11 C12 122.0(3) . . . . ?
C14 Fe C11 C12 80.9(2) . . . . ?
C1 Fe C11 C12 -160.17(19) . . . . ?
C2 Fe C11 C12 -118.2(2) . . . . ?
C5 Fe C11 C12 174.0(2) . . . . ?
C13 Fe C11 C12 36.32(19) . . . . ?
C3 Fe C11 C12 -81.7(3) . . . . ?
C4 Fe C11 C12 -73.7(7) . . . . ?
C14 Fe C11 C10 -41.1(2) . . . . ?
C1 Fe C11 C10 77.9(2) . . . . ?
C2 Fe C11 C10 119.8(2) . . . . ?
C5 Fe C11 C10 52.1(3) . . . . ?
C13 Fe C11 C10 -85.6(2) . . . . ?
C3 Fe C11 C10 156.4(2) . . . . ?
C4 Fe C11 C10 164.4(6) . . . . ?
C12 Fe C11 C10 -122.0(3) . . . . ?
C10 C11 C12 C13 -1.6(5) . . . . ?
Fe C11 C12 C13 -58.1(3) . . . . ?
C10 C11 C12 Fe 56.5(3) . . . . ?
C10 Fe C12 C11 -36.61(19) . . . . ?
C14 Fe C12 C11 -82.5(2) . . . . ?
C1 Fe C12 C11 35.6(3) . . . . ?
C2 Fe C12 C11 75.8(2) . . . . ?
C5 Fe C12 C11 -156.1(10) . . . . ?
C13 Fe C12 C11 -121.1(3) . . . . ?
C3 Fe C12 C11 119.8(2) . . . . ?
C4 Fe C12 C11 160.4(2) . . . . ?
C10 Fe C12 C13 84.5(2) . . . . ?
C14 Fe C12 C13 38.7(2) . . . . ?
C1 Fe C12 C13 156.7(2) . . . . ?
C2 Fe C12 C13 -163.1(2) . . . . ?
C5 Fe C12 C13 -35.0(12) . . . . ?
C11 Fe C12 C13 121.1(3) . . . . ?
C3 Fe C12 C13 -119.1(2) . . . . ?
C4 Fe C12 C13 -78.5(3) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
Fe C12 C13 C14 -58.6(2) . . . . ?
C11 C12 C13 Fe 57.7(3) . . . . ?
C10 Fe C13 C12 -80.4(2) . . . . ?
C14 Fe C13 C12 -118.5(3) . . . . ?
C1 Fe C13 C12 -125.6(6) . . . . ?
C2 Fe C13 C12 35.8(5) . . . . ?
C5 Fe C13 C12 173.7(2) . . . . ?
C11 Fe C13 C12 -36.4(2) . . . . ?
C3 Fe C13 C12 82.2(3) . . . . ?
C4 Fe C13 C12 128.4(2) . . . . ?
C10 Fe C13 C14 38.19(19) . . . . ?
C1 Fe C13 C14 -7.0(7) . . . . ?
C2 Fe C13 C14 154.4(3) . . . . ?
C5 Fe C13 C14 -67.7(3) . . . . ?
C11 Fe C13 C14 82.2(2) . . . . ?
C3 Fe C13 C14 -159.2(2) . . . . ?
C4 Fe C13 C14 -113.1(2) . . . . ?
C12 Fe C13 C14 118.5(3) . . . . ?
C12 C13 C14 C15 177.7(3) . . . . ?
Fe C13 C14 C15 117.6(3) . . . . ?
C12 C13 C14 C10 2.9(4) . . . . ?
Fe C13 C14 C10 -57.2(2) . . . . ?
C12 C13 C14 Fe 60.1(3) . . . . ?
C11 C10 C14 C15 -178.7(3) . . . . ?
C9 C10 C14 C15 3.2(5) . . . . ?
Fe C10 C14 C15 -115.9(3) . . . . ?
C11 C10 C14 C13 -3.8(4) . . . . ?
C9 C10 C14 C13 178.1(3) . . . . ?
Fe C10 C14 C13 59.0(2) . . . . ?
C11 C10 C14 Fe -62.8(2) . . . . ?
C9 C10 C14 Fe 119.1(4) . . . . ?
C10 Fe C14 C15 118.2(4) . . . . ?
C1 Fe C14 C15 56.2(3) . . . . ?
C2 Fe C14 C15 91.6(5) . . . . ?
C5 Fe C14 C15 12.9(3) . . . . ?
C11 Fe C14 C15 157.8(3) . . . . ?
C13 Fe C14 C15 -121.6(4) . . . . ?
C3 Fe C14 C15 -66.0(6) . . . . ?
C4 Fe C14 C15 -29.7(4) . . . . ?
C12 Fe C14 C15 -159.0(3) . . . . ?
C10 Fe C14 C13 -120.3(3) . . . . ?
C1 Fe C14 C13 177.8(2) . . . . ?
C2 Fe C14 C13 -146.9(4) . . . . ?
C5 Fe C14 C13 134.5(2) . . . . ?
C11 Fe C14 C13 -80.6(2) . . . . ?
C3 Fe C14 C13 55.6(5) . . . . ?
C4 Fe C14 C13 91.9(3) . . . . ?
C12 Fe C14 C13 -37.4(2) . . . . ?
C1 Fe C14 C10 -61.9(2) . . . . ?
C2 Fe C14 C10 -26.6(5) . . . . ?
C5 Fe C14 C10 -105.3(2) . . . . ?
C11 Fe C14 C10 39.7(2) . . . . ?
C13 Fe C14 C10 120.3(3) . . . . ?
C3 Fe C14 C10 175.9(5) . . . . ?
C4 Fe C14 C10 -147.8(2) . . . . ?
C12 Fe C14 C10 82.9(2) . . . . ?
B1 O1 C15 C14 169.9(3) . . . . ?
C13 C14 C15 O1 12.1(5) . . . . ?
C10 C14 C15 O1 -173.9(3) . . . . ?
Fe C14 C15 O1 101.6(3) . . . . ?
O1 B1 C21 C22 153.6(3) . . . . ?
C41 B1 C21 C22 37.6(4) . . . . ?
C31 B1 C21 C22 -94.7(4) . . . . ?
O1 B1 C21 C26 -24.7(4) . . . . ?
C41 B1 C21 C26 -140.7(3) . . . . ?
C31 B1 C21 C26 87.0(4) . . . . ?
C26 C21 C22 F22 -175.1(3) . . . . ?
B1 C21 C22 F22 6.4(5) . . . . ?
C26 C21 C22 C23 3.4(5) . . . . ?
B1 C21 C22 C23 -175.1(3) . . . . ?
F22 C22 C23 F23 -0.6(5) . . . . ?
C21 C22 C23 F23 -179.1(3) . . . . ?
F22 C22 C23 C24 177.9(3) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
F23 C23 C24 F24 -2.0(5) . . . . ?
C22 C23 C24 F24 179.5(3) . . . . ?
F23 C23 C24 C25 176.7(3) . . . . ?
C22 C23 C24 C25 -1.8(5) . . . . ?
F24 C24 C25 F25 0.0(5) . . . . ?
C23 C24 C25 F25 -178.7(3) . . . . ?
F24 C24 C25 C26 179.9(3) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
F25 C25 C26 F26 2.1(5) . . . . ?
C24 C25 C26 F26 -177.7(3) . . . . ?
F25 C25 C26 C21 -178.2(3) . . . . ?
C24 C25 C26 C21 2.0(5) . . . . ?
C22 C21 C26 F26 175.7(3) . . . . ?
B1 C21 C26 F26 -5.9(5) . . . . ?
C22 C21 C26 C25 -4.0(5) . . . . ?
B1 C21 C26 C25 174.4(3) . . . . ?
O1 B1 C31 C36 130.8(3) . . . . ?
C41 B1 C31 C36 -109.7(4) . . . . ?
C21 B1 C31 C36 20.0(4) . . . . ?
O1 B1 C31 C32 -46.5(4) . . . . ?
C41 B1 C31 C32 73.0(4) . . . . ?
C21 B1 C31 C32 -157.4(3) . . . . ?
C36 C31 C32 F32 176.1(3) . . . . ?
B1 C31 C32 F32 -6.2(5) . . . . ?
C36 C31 C32 C33 -3.1(5) . . . . ?
B1 C31 C32 C33 174.6(3) . . . . ?
F32 C32 C33 F33 1.5(5) . . . . ?
C31 C32 C33 F33 -179.3(3) . . . . ?
F32 C32 C33 C34 -178.3(3) . . . . ?
C31 C32 C33 C34 0.9(6) . . . . ?
F33 C33 C34 F34 1.7(6) . . . . ?
C32 C33 C34 F34 -178.4(3) . . . . ?
F33 C33 C34 C35 -178.2(3) . . . . ?
C32 C33 C34 C35 1.7(6) . . . . ?
F34 C34 C35 F35 -1.8(5) . . . . ?
C33 C34 C35 F35 178.1(3) . . . . ?
F34 C34 C35 C36 178.3(3) . . . . ?
C33 C34 C35 C36 -1.8(6) . . . . ?
F35 C35 C36 F36 -1.4(5) . . . . ?
C34 C35 C36 F36 178.5(3) . . . . ?
F35 C35 C36 C31 179.4(3) . . . . ?
C34 C35 C36 C31 -0.7(6) . . . . ?
C32 C31 C36 F36 -176.1(3) . . . . ?
B1 C31 C36 F36 6.3(5) . . . . ?
C32 C31 C36 C35 3.0(5) . . . . ?
B1 C31 C36 C35 -174.5(3) . . . . ?
O1 B1 C41 C42 122.3(3) . . . . ?
C21 B1 C41 C42 -125.2(3) . . . . ?
C31 B1 C41 C42 5.1(5) . . . . ?
O1 B1 C41 C46 -58.7(4) . . . . ?
C21 B1 C41 C46 53.8(4) . . . . ?
C31 B1 C41 C46 -175.9(3) . . . . ?
C46 C41 C42 F42 -178.9(3) . . . . ?
B1 C41 C42 F42 0.2(5) . . . . ?
C46 C41 C42 C43 0.1(5) . . . . ?
B1 C41 C42 C43 179.1(3) . . . . ?
F42 C42 C43 F43 -1.5(5) . . . . ?
C41 C42 C43 F43 179.5(3) . . . . ?
F42 C42 C43 C44 179.8(3) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
F43 C43 C44 F44 0.2(5) . . . . ?
C42 C43 C44 F44 178.9(3) . . . . ?
F43 C43 C44 C45 -180.0(3) . . . . ?
C42 C43 C44 C45 -1.3(6) . . . . ?
F44 C44 C45 F45 0.9(5) . . . . ?
C43 C44 C45 F45 -178.8(3) . . . . ?
F44 C44 C45 C46 -179.3(3) . . . . ?
C43 C44 C45 C46 0.9(5) . . . . ?
F45 C45 C46 F46 -0.7(5) . . . . ?
C44 C45 C46 F46 179.6(3) . . . . ?
F45 C45 C46 C41 179.8(3) . . . . ?
C44 C45 C46 C41 0.0(5) . . . . ?
C42 C41 C46 F46 179.9(3) . . . . ?
B1 C41 C46 F46 0.8(4) . . . . ?
C42 C41 C46 C45 -0.5(5) . . . . ?
B1 C41 C46 C45 -179.6(3) . . . . ?
