#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:45:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180154 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/50/7105087.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_7105087
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_moiety         'C36 H23 B F15 Fe N, C H2 Cl2'
_chemical_formula_sum            'C37 H25 B Cl2 F15 Fe N'
_chemical_formula_weight         906.14
_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                91.398(1)
_cell_angle_beta                 109.054(1)
_cell_angle_gamma                105.386(1)
_cell_formula_units_Z            2
_cell_length_a                   9.9961(2)
_cell_length_b                   13.2908(3)
_cell_length_c                   14.8471(3)
_cell_measurement_reflns_used    8372
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     1784.25(6)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29354
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.9046
_exptl_absorpt_correction_T_min  0.8215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo-SMN (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.664
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0512
_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)+(0.0785P)²+1.6787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                7250
_reflns_number_total             8787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915657g.txt
_cod_data_source_block           erk5129
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105087
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 -0.18717(5) 0.55840(3) 0.63874(3) 0.04805(13) Uani 1 1 d . . .
N1 N -0.10622(18) 0.81678(13) 0.78643(12) 0.0273(3) Uani 1 1 d . . .
B1 B 0.2684(2) 0.86167(18) 0.71562(16) 0.0266(4) Uani 1 1 d . . .
C1 C -0.1640(3) 0.50574(19) 0.7658(2) 0.0470(6) Uani 1 1 d . . .
C2 C -0.2898(4) 0.4359(2) 0.6941(3) 0.0605(8) Uani 1 1 d . . .
H2 H -0.3879 0.4183 0.6930 0.073 Uiso 1 1 calc R . .
C3 C -0.2397(5) 0.3977(2) 0.6247(3) 0.0782(11) Uani 1 1 d . . .
H3 H -0.2998 0.3506 0.5692 0.094 Uiso 1 1 calc R . .
C4 C -0.0868(5) 0.4412(3) 0.6520(4) 0.0828(13) Uani 1 1 d . . .
H4 H -0.0264 0.4295 0.6182 0.099 Uiso 1 1 calc R . .
C5 C -0.0394(4) 0.5065(2) 0.7407(3) 0.0596(8) Uani 1 1 d . . .
H5 H 0.0589 0.5440 0.7765 0.071 Uiso 1 1 calc R . .
C6 C -0.1623(3) 0.5714(2) 0.85009(19) 0.0432(5) Uani 1 1 d . . .
H6 H -0.0601 0.6176 0.8818 0.052 Uiso 1 1 calc R . .
C7 C -0.2039(5) 0.5020(3) 0.9237(3) 0.0701(10) Uani 1 1 d . . .
H7A H -0.3045 0.4568 0.8947 0.105 Uiso 1 1 calc R . .
H7B H -0.1966 0.5463 0.9791 0.105 Uiso 1 1 calc R . .
H7C H -0.1370 0.4592 0.9438 0.105 Uiso 1 1 calc R . .
C8 C -0.2652(3) 0.6418(2) 0.8231(2) 0.0430(5) Uani 1 1 d . . .
H8A H -0.3665 0.5949 0.7968 0.052 Uiso 1 1 calc R . .
H8B H -0.2566 0.6796 0.8832 0.052 Uiso 1 1 calc R . .
C9 C -0.2504(2) 0.72355(17) 0.75330(17) 0.0336(4) Uani 1 1 d . . .
H9 H -0.3350 0.7531 0.7406 0.040 Uiso 1 1 calc R . .
C10 C -0.2468(3) 0.68608(18) 0.65914(17) 0.0385(5) Uani 1 1 d . . .
C11 C -0.3459(4) 0.6273(2) 0.5707(2) 0.0609(8) Uani 1 1 d . . .
H11 H -0.4489 0.5989 0.5535 0.073 Uiso 1 1 calc R . .
C12 C -0.2594(5) 0.6197(3) 0.5136(2) 0.0761(12) Uani 1 1 d . . .
H12 H -0.2962 0.5840 0.4512 0.091 Uiso 1 1 calc R . .
C13 C -0.1082(4) 0.6743(2) 0.5649(2) 0.0563(8) Uani 1 1 d . . .
H13 H -0.0281 0.6804 0.5432 0.068 Uiso 1 1 calc R . .
C14 C -0.1022(3) 0.71750(17) 0.65508(16) 0.0355(5) Uani 1 1 d . . .
C15 C 0.0069(2) 0.78527(15) 0.74552(14) 0.0255(4) Uani 1 1 d . . .
H15 H 0.0553 0.7400 0.7889 0.031 Uiso 1 1 calc R . .
C16 C 0.1256(2) 0.88115(16) 0.73976(15) 0.0290(4) Uani 1 1 d . . .
H16A H 0.1643 0.9262 0.8012 0.035 Uiso 1 1 calc R . .
H16B H 0.0780 0.9206 0.6904 0.035 Uiso 1 1 calc R . .
C17 C -0.1470(3) 0.90968(18) 0.74270(19) 0.0374(5) Uani 1 1 d . . .
H17A H -0.2230 0.9240 0.7639 0.056 Uiso 1 1 calc R . .
H17B H -0.1841 0.8946 0.6733 0.056 Uiso 1 1 calc R . .
H17C H -0.0605 0.9706 0.7627 0.056 Uiso 1 1 calc R . .
C18 C -0.0413(3) 0.8457(2) 0.89224(16) 0.0398(5) Uani 1 1 d . . .
H18A H 0.0435 0.9075 0.9077 0.060 Uiso 1 1 calc R . .
H18B H -0.0104 0.7877 0.9223 0.060 Uiso 1 1 calc R . .
H18C H -0.1147 0.8606 0.9157 0.060 Uiso 1 1 calc R . .
C21 C 0.2558(2) 0.86223(16) 0.60170(14) 0.0280(4) Uani 1 1 d . . .
C22 C 0.3764(2) 0.85674(17) 0.57663(15) 0.0308(4) Uani 1 1 d . . .
F22 F 0.49501(14) 0.83950(12) 0.64415(10) 0.0399(3) Uani 1 1 d . . .
C23 C 0.3875(3) 0.86810(18) 0.48732(17) 0.0363(5) Uani 1 1 d . . .
F23 F 0.50874(18) 0.86154(14) 0.46998(12) 0.0514(4) Uani 1 1 d . . .
C24 C 0.2711(3) 0.8849(2) 0.41494(17) 0.0411(5) Uani 1 1 d . . .
F24 F 0.2780(2) 0.89640(16) 0.32692(11) 0.0619(5) Uani 1 1 d . . .
C25 C 0.1487(3) 0.89056(19) 0.43455(17) 0.0387(5) Uani 1 1 d . . .
F25 F 0.03345(19) 0.90628(15) 0.36450(11) 0.0555(4) Uani 1 1 d . . .
C26 C 0.1434(2) 0.88051(17) 0.52587(16) 0.0321(4) Uani 1 1 d . . .
F26 F 0.01825(15) 0.89040(12) 0.53609(11) 0.0431(3) Uani 1 1 d . . .
C31 C 0.4116(2) 0.96791(16) 0.76865(15) 0.0288(4) Uani 1 1 d . . .
C32 C 0.3971(2) 1.06743(18) 0.75191(17) 0.0351(5) Uani 1 1 d . . .
F32 F 0.26821(16) 1.07764(11) 0.69192(12) 0.0468(4) Uani 1 1 d . . .
C33 C 0.5071(3) 1.16026(18) 0.7921(2) 0.0419(5) Uani 1 1 d . . .
F33 F 0.4818(2) 1.25288(12) 0.77237(16) 0.0633(5) Uani 1 1 d . . .
C34 C 0.6432(3) 1.1578(2) 0.8519(2) 0.0437(6) Uani 1 1 d . . .
F34 F 0.75260(19) 1.24634(14) 0.89176(15) 0.0663(5) Uani 1 1 d . . .
C35 C 0.6661(2) 1.0622(2) 0.86935(17) 0.0392(5) Uani 1 1 d . . .
F35 F 0.79993(17) 1.05636(15) 0.92502(12) 0.0580(4) Uani 1 1 d . . .
C36 C 0.5528(2) 0.97101(18) 0.82835(15) 0.0320(4) Uani 1 1 d . . .
F36 F 0.59127(14) 0.88165(11) 0.84931(10) 0.0395(3) Uani 1 1 d . . .
C41 C 0.3021(2) 0.75506(16) 0.76140(14) 0.0280(4) Uani 1 1 d . . .
C42 C 0.2980(2) 0.66310(17) 0.71303(15) 0.0324(4) Uani 1 1 d . . .
F42 F 0.25884(18) 0.65078(11) 0.61646(10) 0.0437(3) Uani 1 1 d . . .
C43 C 0.3336(3) 0.57860(18) 0.75764(18) 0.0380(5) Uani 1 1 d . . .
F43 F 0.3285(2) 0.49224(13) 0.70602(12) 0.0570(4) Uani 1 1 d . . .
C44 C 0.3733(3) 0.58171(19) 0.85519(18) 0.0392(5) Uani 1 1 d . . .
F44 F 0.4089(2) 0.50049(13) 0.89866(13) 0.0568(4) Uani 1 1 d . . .
C45 C 0.3756(3) 0.66948(19) 0.90710(16) 0.0361(5) Uani 1 1 d . . .
F45 F 0.41567(19) 0.67483(13) 1.00307(10) 0.0507(4) Uani 1 1 d . . .
C46 C 0.3388(2) 0.75161(17) 0.86008(15) 0.0318(4) Uani 1 1 d . . .
F46 F 0.34446(17) 0.83500(11) 0.91629(9) 0.0413(3) Uani 1 1 d . . .
C100 C -0.2061(4) 0.7622(3) 1.1539(3) 0.0658(8) Uani 1 1 d . . .
H10A H -0.1880 0.7932 1.2189 0.079 Uiso 1 1 calc R . .
H10B H -0.2928 0.7003 1.1368 0.079 Uiso 1 1 calc R . .
Cl1 Cl -0.05402(16) 0.72388(14) 1.15259(13) 0.1215(5) Uani 1 1 d . . .
Cl2 Cl -0.24239(13) 0.85385(8) 1.07334(7) 0.0785(3) 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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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 C1 100.15(11) . . ?
C10 Fe C5 124.50(12) . . ?
C1 Fe C5 41.15(12) . . ?
C10 Fe C2 111.23(13) . . ?
C1 Fe C2 41.56(12) . . ?
C5 Fe C2 68.72(14) . . ?
C10 Fe C12 68.49(14) . . ?
C1 Fe C12 164.58(16) . . ?
C5 Fe C12 154.11(17) . . ?
C2 Fe C12 131.24(15) . . ?
C10 Fe C14 41.17(10) . . ?
C1 Fe C14 110.70(10) . . ?
C5 Fe C14 105.82(12) . . ?
C2 Fe C14 144.37(12) . . ?
C12 Fe C14 68.13(11) . . ?
C10 Fe C11 41.18(11) . . ?
C1 Fe C11 124.03(13) . . ?
C5 Fe C11 162.99(14) . . ?
C2 Fe C11 105.45(14) . . ?
C12 Fe C11 40.62(16) . . ?
C14 Fe C11 69.07(11) . . ?
C10 Fe C3 147.66(15) . . ?
C1 Fe C3 69.20(14) . . ?
C5 Fe C3 67.86(16) . . ?
C2 Fe C3 40.78(15) . . ?
C12 Fe C3 114.52(16) . . ?
C14 Fe C3 170.97(15) . . ?
C11 Fe C3 118.87(16) . . ?
C10 Fe C13 69.30(12) . . ?
C1 Fe C13 146.53(11) . . ?
C5 Fe C13 118.11(14) . . ?
C2 Fe C13 171.84(13) . . ?
C12 Fe C13 40.83(14) . . ?
C14 Fe C13 40.74(9) . . ?
C11 Fe C13 69.31(15) . . ?
C3 Fe C13 135.56(14) . . ?
C10 Fe C4 165.32(16) . . ?
C1 Fe C4 69.63(15) . . ?
C5 Fe C4 41.01(16) . . ?
C2 Fe C4 68.58(15) . . ?
C12 Fe C4 123.42(18) . . ?
C14 Fe C4 131.18(15) . . ?
C11 Fe C4 153.44(17) . . ?
C3 Fe C4 39.87(18) . . ?
C13 Fe C4 113.11(15) . . ?
C18 N1 C17 107.67(18) . . ?
C18 N1 C9 113.68(17) . . ?
C17 N1 C9 106.46(16) . . ?
C18 N1 C15 111.27(16) . . ?
C17 N1 C15 110.45(15) . . ?
C9 N1 C15 107.21(15) . . ?
C21 B1 C41 113.60(16) . . ?
C21 B1 C16 115.31(17) . . ?
C41 B1 C16 108.65(16) . . ?
C21 B1 C31 102.02(15) . . ?
C41 B1 C31 110.57(16) . . ?
C16 B1 C31 106.23(16) . . ?
C5 C1 C2 107.3(3) . . ?
C5 C1 C6 125.3(3) . . ?
C2 C1 C6 127.3(3) . . ?
C5 C1 Fe 70.49(19) . . ?
C2 C1 Fe 70.55(18) . . ?
C6 C1 Fe 121.89(17) . . ?
C1 C2 C3 107.4(3) . . ?
C1 C2 Fe 67.89(16) . . ?
C3 C2 Fe 70.38(19) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
Fe C2 H2 127.0 . . ?
C4 C3 C2 109.2(3) . . ?
C4 C3 Fe 70.02(19) . . ?
C2 C3 Fe 68.84(17) . . ?
C4 C3 H3 125.4 . . ?
C2 C3 H3 125.4 . . ?
Fe C3 H3 127.3 . . ?
C3 C4 C5 107.2(3) . . ?
C3 C4 Fe 70.1(2) . . ?
C5 C4 Fe 68.49(19) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 H4 126.4 . . ?
Fe C4 H4 126.6 . . ?
C1 C5 C4 108.9(3) . . ?
C1 C5 Fe 68.36(18) . . ?
C4 C5 Fe 70.5(2) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 H5 125.6 . . ?
Fe C5 H5 127.2 . . ?
C1 C6 C7 111.0(2) . . ?
C1 C6 C8 113.9(2) . . ?
C7 C6 C8 108.3(2) . . ?
C1 C6 H6 107.8 . . ?
C7 C6 H6 107.8 . . ?
C8 C6 H6 107.8 . . ?
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 . . ?
C9 C8 C6 122.0(2) . . ?
C9 C8 H8A 106.8 . . ?
C6 C8 H8A 106.8 . . ?
C9 C8 H8B 106.8 . . ?
C6 C8 H8B 106.8 . . ?
H8A C8 H8B 106.7 . . ?
C10 C9 C8 116.8(2) . . ?
C10 C9 N1 99.28(16) . . ?
C8 C9 N1 116.66(19) . . ?
C10 C9 H9 107.8 . . ?
C8 C9 H9 107.8 . . ?
N1 C9 H9 107.8 . . ?
C14 C10 C11 109.2(3) . . ?
C14 C10 C9 112.04(19) . . ?
C11 C10 C9 138.8(3) . . ?
C14 C10 Fe 71.14(15) . . ?
C11 C10 Fe 71.20(18) . . ?
C9 C10 Fe 122.73(17) . . ?
C10 C11 C12 106.4(3) . . ?
C10 C11 Fe 67.62(16) . . ?
C12 C11 Fe 69.7(2) . . ?
C10 C11 H11 126.8 . . ?
C12 C11 H11 126.8 . . ?
Fe C11 H11 127.4 . . ?
C13 C12 C11 109.9(3) . . ?
C13 C12 Fe 70.09(19) . . ?
C11 C12 Fe 69.68(19) . . ?
C13 C12 H12 125.1 . . ?
C11 C12 H12 125.1 . . ?
Fe C12 H12 126.8 . . ?
C12 C13 C14 106.4(3) . . ?
C12 C13 Fe 69.08(18) . . ?
C14 C13 Fe 69.06(14) . . ?
C12 C13 H13 126.8 . . ?
C14 C13 H13 126.8 . . ?
Fe C13 H13 126.6 . . ?
C10 C14 C13 108.1(2) . . ?
C10 C14 C15 111.48(19) . . ?
C13 C14 C15 140.4(2) . . ?
C10 C14 Fe 67.68(13) . . ?
C13 C14 Fe 70.20(14) . . ?
C15 C14 Fe 126.18(15) . . ?
C14 C15 C16 120.03(17) . . ?
C14 C15 N1 98.72(15) . . ?
C16 C15 N1 111.81(15) . . ?
C14 C15 H15 108.5 . . ?
C16 C15 H15 108.5 . . ?
N1 C15 H15 108.5 . . ?
C15 C16 B1 117.96(16) . . ?
C15 C16 H16A 107.8 . . ?
B1 C16 H16A 107.8 . . ?
C15 C16 H16B 107.8 . . ?
B1 C16 H16B 107.8 . . ?
H16A C16 H16B 107.2 . . ?
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 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C21 C22 112.75(18) . . ?
C26 C21 B1 127.66(18) . . ?
C22 C21 B1 119.10(18) . . ?
F22 C22 C23 115.60(19) . . ?
F22 C22 C21 119.10(18) . . ?
C23 C22 C21 125.3(2) . . ?
F23 C23 C24 120.1(2) . . ?
F23 C23 C22 121.0(2) . . ?
C24 C23 C22 119.0(2) . . ?
F24 C24 C25 120.6(2) . . ?
F24 C24 C23 120.6(2) . . ?
C25 C24 C23 118.8(2) . . ?
F25 C25 C24 119.6(2) . . ?
F25 C25 C26 120.2(2) . . ?
C24 C25 C26 120.3(2) . . ?
F26 C26 C25 114.22(19) . . ?
F26 C26 C21 121.83(19) . . ?
C25 C26 C21 123.9(2) . . ?
C32 C31 C36 112.44(19) . . ?
C32 C31 B1 119.77(19) . . ?
C36 C31 B1 127.75(19) . . ?
F32 C32 C33 115.6(2) . . ?
F32 C32 C31 119.7(2) . . ?
C33 C32 C31 124.7(2) . . ?
F33 C33 C34 119.8(2) . . ?
F33 C33 C32 120.3(2) . . ?
C34 C33 C32 119.8(2) . . ?
F34 C34 C35 120.2(2) . . ?
F34 C34 C33 121.4(3) . . ?
C35 C34 C33 118.4(2) . . ?
F35 C35 C34 120.2(2) . . ?
F35 C35 C36 119.7(2) . . ?
C34 C35 C36 120.1(2) . . ?
F36 C36 C35 114.1(2) . . ?
F36 C36 C31 121.41(19) . . ?
C35 C36 C31 124.5(2) . . ?
C42 C41 C46 112.66(19) . . ?
C42 C41 B1 127.85(18) . . ?
C46 C41 B1 119.48(18) . . ?
F42 C42 C41 120.88(19) . . ?
F42 C42 C43 115.00(19) . . ?
C41 C42 C43 124.1(2) . . ?
F43 C43 C44 119.0(2) . . ?
F43 C43 C42 120.8(2) . . ?
C44 C43 C42 120.2(2) . . ?
F44 C44 C43 120.4(2) . . ?
F44 C44 C45 121.1(2) . . ?
C43 C44 C45 118.6(2) . . ?
F45 C45 C44 119.7(2) . . ?
F45 C45 C46 120.8(2) . . ?
C44 C45 C46 119.5(2) . . ?
F46 C46 C45 115.79(19) . . ?
F46 C46 C41 119.30(19) . . ?
C45 C46 C41 124.9(2) . . ?
Cl1 C100 Cl2 111.5(2) . . ?
Cl1 C100 H10A 109.3 . . ?
Cl2 C100 H10A 109.3 . . ?
Cl1 C100 H10B 109.3 . . ?
Cl2 C100 H10B 109.3 . . ?
H10A C100 H10B 108.0 . . ?
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 1.989(3) . ?
Fe C1 1.992(3) . ?
Fe C5 2.020(4) . ?
Fe C2 2.027(3) . ?
Fe C12 2.036(4) . ?
Fe C14 2.034(2) . ?
Fe C11 2.036(4) . ?
Fe C3 2.048(3) . ?
Fe C13 2.050(3) . ?
Fe C4 2.046(4) . ?
N1 C18 1.486(3) . ?
N1 C17 1.499(3) . ?
N1 C9 1.554(3) . ?
N1 C15 1.584(2) . ?
B1 C21 1.655(3) . ?
B1 C41 1.653(3) . ?
B1 C16 1.662(3) . ?
B1 C31 1.673(3) . ?
C1 C5 1.410(4) . ?
C1 C2 1.426(4) . ?
C1 C6 1.501(4) . ?
C2 C3 1.420(5) . ?
C2 H2 0.9400 . ?
C3 C4 1.396(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.425(6) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.536(4) . ?
C6 C8 1.534(4) . ?
C6 H6 0.9900 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 C9 1.532(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.488(3) . ?
C9 H9 0.9900 . ?
C10 C14 1.415(3) . ?
C10 C11 1.416(4) . ?
C11 C12 1.413(6) . ?
C11 H11 0.9400 . ?
C12 C13 1.425(5) . ?
C12 H12 0.9400 . ?
C13 C14 1.422(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.506(3) . ?
C15 C16 1.519(3) . ?
C15 H15 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C21 C26 1.386(3) . ?
C21 C22 1.391(3) . ?
C22 F22 1.358(2) . ?
C22 C23 1.375(3) . ?
C23 F23 1.342(3) . ?
C23 C24 1.376(4) . ?
C24 F24 1.341(3) . ?
C24 C25 1.367(4) . ?
C25 F25 1.345(3) . ?
C25 C26 1.382(3) . ?
C26 F26 1.347(3) . ?
C31 C32 1.388(3) . ?
C31 C36 1.389(3) . ?
C32 F32 1.349(3) . ?
C32 C33 1.380(3) . ?
C33 F33 1.342(3) . ?
C33 C34 1.370(4) . ?
C34 F34 1.338(3) . ?
C34 C35 1.365(4) . ?
C35 F35 1.347(3) . ?
C35 C36 1.382(3) . ?
C36 F36 1.356(3) . ?
C41 C42 1.386(3) . ?
C41 C46 1.394(3) . ?
C42 F42 1.351(2) . ?
C42 C43 1.386(3) . ?
C43 F43 1.345(3) . ?
C43 C44 1.367(3) . ?
C44 F44 1.340(3) . ?
C44 C45 1.373(4) . ?
C45 F45 1.343(3) . ?
C45 C46 1.377(3) . ?
C46 F46 1.348(3) . ?
C100 Cl1 1.732(4) . ?
C100 Cl2 1.752(4) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
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
C10 Fe C1 C5 -132.03(18) . . . . ?
C2 Fe C1 C5 117.3(3) . . . . ?
C12 Fe C1 C5 -173.3(4) . . . . ?
C14 Fe C1 C5 -90.60(19) . . . . ?
C11 Fe C1 C5 -168.74(18) . . . . ?
C3 Fe C1 C5 79.7(2) . . . . ?
C13 Fe C1 C5 -64.4(3) . . . . ?
C4 Fe C1 C5 37.0(2) . . . . ?
C10 Fe C1 C2 110.64(19) . . . . ?
C5 Fe C1 C2 -117.3(3) . . . . ?
C12 Fe C1 C2 69.4(5) . . . . ?
C14 Fe C1 C2 152.07(18) . . . . ?
C11 Fe C1 C2 73.9(2) . . . . ?
C3 Fe C1 C2 -37.6(2) . . . . ?
C13 Fe C1 C2 178.3(2) . . . . ?
C4 Fe C1 C2 -80.3(2) . . . . ?
C10 Fe C1 C6 -11.9(2) . . . . ?
C5 Fe C1 C6 120.1(3) . . . . ?
C2 Fe C1 C6 -122.5(3) . . . . ?
C12 Fe C1 C6 -53.1(5) . . . . ?
C14 Fe C1 C6 29.5(2) . . . . ?
C11 Fe C1 C6 -48.6(3) . . . . ?
C3 Fe C1 C6 -160.1(3) . . . . ?
C13 Fe C1 C6 55.8(3) . . . . ?
C4 Fe C1 C6 157.2(3) . . . . ?
C5 C1 C2 C3 -1.8(4) . . . . ?
C6 C1 C2 C3 175.3(3) . . . . ?
Fe C1 C2 C3 59.5(2) . . . . ?
C5 C1 C2 Fe -61.3(2) . . . . ?
C6 C1 C2 Fe 115.8(3) . . . . ?
C10 Fe C2 C1 -81.19(19) . . . . ?
C5 Fe C2 C1 38.86(18) . . . . ?
C12 Fe C2 C1 -160.7(2) . . . . ?
C14 Fe C2 C1 -48.8(3) . . . . ?
C11 Fe C2 C1 -124.28(19) . . . . ?
C3 Fe C2 C1 119.2(3) . . . . ?
C13 Fe C2 C1 -173.3(9) . . . . ?
C4 Fe C2 C1 83.0(2) . . . . ?
C10 Fe C2 C3 159.6(2) . . . . ?
C1 Fe C2 C3 -119.2(3) . . . . ?
C5 Fe C2 C3 -80.3(3) . . . . ?
C12 Fe C2 C3 80.1(3) . . . . ?
C14 Fe C2 C3 -168.0(2) . . . . ?
C11 Fe C2 C3 116.5(3) . . . . ?
C13 Fe C2 C3 67.5(10) . . . . ?
C4 Fe C2 C3 -36.2(3) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
Fe C2 C3 C4 58.5(3) . . . . ?
C1 C2 C3 Fe -57.9(2) . . . . ?
C10 Fe C3 C4 -158.4(3) . . . . ?
C1 Fe C3 C4 -82.8(3) . . . . ?
C5 Fe C3 C4 -38.4(2) . . . . ?
C2 Fe C3 C4 -121.0(4) . . . . ?
C12 Fe C3 C4 113.5(3) . . . . ?
C14 Fe C3 C4 8.3(10) . . . . ?
C11 Fe C3 C4 158.9(3) . . . . ?
C13 Fe C3 C4 69.7(3) . . . . ?
C10 Fe C3 C2 -37.4(4) . . . . ?
C1 Fe C3 C2 38.3(2) . . . . ?
C5 Fe C3 C2 82.6(2) . . . . ?
C12 Fe C3 C2 -125.5(3) . . . . ?
C14 Fe C3 C2 129.4(8) . . . . ?
C11 Fe C3 C2 -80.0(3) . . . . ?
C13 Fe C3 C2 -169.2(2) . . . . ?
C4 Fe C3 C2 121.0(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
Fe C3 C4 C5 58.7(2) . . . . ?
C2 C3 C4 Fe -57.8(3) . . . . ?
C10 Fe C4 C3 129.1(5) . . . . ?
C1 Fe C4 C3 81.6(2) . . . . ?
C5 Fe C4 C3 118.7(3) . . . . ?
C2 Fe C4 C3 37.0(2) . . . . ?
C12 Fe C4 C3 -89.2(3) . . . . ?
C14 Fe C4 C3 -178.3(2) . . . . ?
C11 Fe C4 C3 -44.7(5) . . . . ?
C13 Fe C4 C3 -134.4(2) . . . . ?
C10 Fe C4 C5 10.4(6) . . . . ?
C1 Fe C4 C5 -37.15(19) . . . . ?
C2 Fe C4 C5 -81.8(2) . . . . ?
C12 Fe C4 C5 152.1(2) . . . . ?
C14 Fe C4 C5 63.0(3) . . . . ?
C11 Fe C4 C5 -163.5(3) . . . . ?
C3 Fe C4 C5 -118.7(3) . . . . ?
C13 Fe C4 C5 106.8(2) . . . . ?
C2 C1 C5 C4 2.3(4) . . . . ?
C6 C1 C5 C4 -174.8(3) . . . . ?
Fe C1 C5 C4 -59.0(3) . . . . ?
C2 C1 C5 Fe 61.3(2) . . . . ?
C6 C1 C5 Fe -115.8(3) . . . . ?
C3 C4 C5 C1 -2.0(4) . . . . ?
Fe C4 C5 C1 57.7(2) . . . . ?
C3 C4 C5 Fe -59.7(3) . . . . ?
C10 Fe C5 C1 62.5(2) . . . . ?
C2 Fe C5 C1 -39.24(17) . . . . ?
C12 Fe C5 C1 175.9(3) . . . . ?
C14 Fe C5 C1 103.54(17) . . . . ?
C11 Fe C5 C1 33.6(5) . . . . ?
C3 Fe C5 C1 -83.3(2) . . . . ?
C13 Fe C5 C1 145.68(16) . . . . ?
C4 Fe C5 C1 -120.7(3) . . . . ?
C10 Fe C5 C4 -176.8(2) . . . . ?
C1 Fe C5 C4 120.7(3) . . . . ?
C2 Fe C5 C4 81.4(2) . . . . ?
C12 Fe C5 C4 -63.4(4) . . . . ?
C14 Fe C5 C4 -135.8(2) . . . . ?
C11 Fe C5 C4 154.2(4) . . . . ?
C3 Fe C5 C4 37.4(2) . . . . ?
C13 Fe C5 C4 -93.7(2) . . . . ?
C5 C1 C6 C7 -114.6(3) . . . . ?
C2 C1 C6 C7 68.9(4) . . . . ?
Fe C1 C6 C7 157.8(2) . . . . ?
C5 C1 C6 C8 122.9(3) . . . . ?
C2 C1 C6 C8 -53.7(4) . . . . ?
Fe C1 C6 C8 35.2(3) . . . . ?
C1 C6 C8 C9 -58.0(3) . . . . ?
C7 C6 C8 C9 178.0(3) . . . . ?
C6 C8 C9 C10 51.7(3) . . . . ?
C6 C8 C9 N1 -65.4(3) . . . . ?
C18 N1 C9 C10 -156.23(19) . . . . ?
C17 N1 C9 C10 85.4(2) . . . . ?
C15 N1 C9 C10 -32.8(2) . . . . ?
C18 N1 C9 C8 -29.9(3) . . . . ?
C17 N1 C9 C8 -148.3(2) . . . . ?
C15 N1 C9 C8 93.5(2) . . . . ?
C8 C9 C10 C14 -104.0(2) . . . . ?
N1 C9 C10 C14 22.3(2) . . . . ?
C8 C9 C10 C11 75.9(4) . . . . ?
N1 C9 C10 C11 -157.9(3) . . . . ?
C8 C9 C10 Fe -22.9(3) . . . . ?
N1 C9 C10 Fe 103.38(18) . . . . ?
C1 Fe C10 C14 109.92(15) . . . . ?
C5 Fe C10 C14 73.54(18) . . . . ?
C2 Fe C10 C14 151.69(16) . . . . ?
C12 Fe C10 C14 -80.93(17) . . . . ?
C11 Fe C10 C14 -118.9(2) . . . . ?
C3 Fe C10 C14 176.9(2) . . . . ?
C13 Fe C10 C14 -37.03(15) . . . . ?
C4 Fe C10 C14 65.3(6) . . . . ?
C1 Fe C10 C11 -131.20(19) . . . . ?
C5 Fe C10 C11 -167.58(19) . . . . ?
C2 Fe C10 C11 -89.4(2) . . . . ?
C12 Fe C10 C11 37.9(2) . . . . ?
C14 Fe C10 C11 118.9(2) . . . . ?
C3 Fe C10 C11 -64.2(3) . . . . ?
C13 Fe C10 C11 81.8(2) . . . . ?
C4 Fe C10 C11 -175.8(5) . . . . ?
C1 Fe C10 C9 5.3(2) . . . . ?
C5 Fe C10 C9 -31.0(2) . . . . ?
C2 Fe C10 C9 47.1(2) . . . . ?
C12 Fe C10 C9 174.5(2) . . . . ?
C14 Fe C10 C9 -104.6(2) . . . . ?
C11 Fe C10 C9 136.5(3) . . . . ?
C3 Fe C10 C9 72.3(3) . . . . ?
C13 Fe C10 C9 -141.6(2) . . . . ?
C4 Fe C10 C9 -39.3(6) . . . . ?
C14 C10 C11 C12 2.1(3) . . . . ?
C9 C10 C11 C12 -177.8(3) . . . . ?
Fe C10 C11 C12 -59.2(2) . . . . ?
C14 C10 C11 Fe 61.32(18) . . . . ?
C9 C10 C11 Fe -118.6(3) . . . . ?
C1 Fe C11 C10 63.3(2) . . . . ?
C5 Fe C11 C10 37.3(5) . . . . ?
C2 Fe C11 C10 104.75(18) . . . . ?
C12 Fe C11 C10 -118.5(2) . . . . ?
C14 Fe C11 C10 -38.11(15) . . . . ?
C3 Fe C11 C10 146.62(18) . . . . ?
C13 Fe C11 C10 -81.83(17) . . . . ?
C4 Fe C11 C10 177.6(3) . . . . ?
C10 Fe C11 C12 118.5(2) . . . . ?
C1 Fe C11 C12 -178.16(17) . . . . ?
C5 Fe C11 C12 155.8(4) . . . . ?
C2 Fe C11 C12 -136.75(19) . . . . ?
C14 Fe C11 C12 80.40(18) . . . . ?
C3 Fe C11 C12 -94.9(2) . . . . ?
C13 Fe C11 C12 36.68(17) . . . . ?
C4 Fe C11 C12 -63.9(4) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
Fe C11 C12 C13 -58.7(3) . . . . ?
C10 C11 C12 Fe 57.9(2) . . . . ?
C10 Fe C12 C13 82.8(2) . . . . ?
C1 Fe C12 C13 127.0(4) . . . . ?
C5 Fe C12 C13 -42.8(4) . . . . ?
C2 Fe C12 C13 -177.27(19) . . . . ?
C14 Fe C12 C13 38.35(18) . . . . ?
C11 Fe C12 C13 121.3(3) . . . . ?
C3 Fe C12 C13 -132.3(2) . . . . ?
C4 Fe C12 C13 -87.5(2) . . . . ?
C10 Fe C12 C11 -38.46(17) . . . . ?
C1 Fe C12 C11 5.8(5) . . . . ?
C5 Fe C12 C11 -164.1(3) . . . . ?
C2 Fe C12 C11 61.4(3) . . . . ?
C14 Fe C12 C11 -82.93(18) . . . . ?
C3 Fe C12 C11 106.5(2) . . . . ?
C13 Fe C12 C11 -121.3(3) . . . . ?
C4 Fe C12 C11 151.3(2) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
Fe C12 C13 C14 -59.2(2) . . . . ?
C11 C12 C13 Fe 58.4(3) . . . . ?
C10 Fe C13 C12 -80.7(2) . . . . ?
C1 Fe C13 C12 -157.4(2) . . . . ?
C5 Fe C13 C12 160.4(2) . . . . ?
C2 Fe C13 C12 14.6(11) . . . . ?
C14 Fe C13 C12 -118.1(3) . . . . ?
C11 Fe C13 C12 -36.5(2) . . . . ?
C3 Fe C13 C12 74.1(3) . . . . ?
C4 Fe C13 C12 115.0(3) . . . . ?
C10 Fe C13 C14 37.41(16) . . . . ?
C1 Fe C13 C14 -39.3(3) . . . . ?
C5 Fe C13 C14 -81.6(2) . . . . ?
C2 Fe C13 C14 132.7(9) . . . . ?
C12 Fe C13 C14 118.1(3) . . . . ?
C11 Fe C13 C14 81.58(19) . . . . ?
C3 Fe C13 C14 -167.8(2) . . . . ?
C4 Fe C13 C14 -127.0(2) . . . . ?
C11 C10 C14 C13 -2.6(3) . . . . ?
C9 C10 C14 C13 177.3(2) . . . . ?
Fe C10 C14 C13 58.71(19) . . . . ?
C11 C10 C14 C15 177.0(2) . . . . ?
C9 C10 C14 C15 -3.1(3) . . . . ?
Fe C10 C14 C15 -121.62(18) . . . . ?
C11 C10 C14 Fe -61.4(2) . . . . ?
C9 C10 C14 Fe 118.56(19) . . . . ?
C12 C13 C14 C10 2.1(3) . . . . ?
Fe C13 C14 C10 -57.16(18) . . . . ?
C12 C13 C14 C15 -177.4(3) . . . . ?
Fe C13 C14 C15 123.3(3) . . . . ?
C12 C13 C14 Fe 59.2(2) . . . . ?
C1 Fe C14 C10 -81.61(16) . . . . ?
C5 Fe C14 C10 -124.77(16) . . . . ?
C2 Fe C14 C10 -49.4(3) . . . . ?
C12 Fe C14 C10 81.88(19) . . . . ?
C11 Fe C14 C10 38.12(16) . . . . ?
C3 Fe C14 C10 -169.3(8) . . . . ?
C13 Fe C14 C10 120.3(2) . . . . ?
C4 Fe C14 C10 -162.2(2) . . . . ?
C10 Fe C14 C13 -120.3(2) . . . . ?
C1 Fe C14 C13 158.1(2) . . . . ?
C5 Fe C14 C13 114.9(2) . . . . ?
C2 Fe C14 C13 -169.7(2) . . . . ?
C12 Fe C14 C13 -38.4(2) . . . . ?
C11 Fe C14 C13 -82.2(2) . . . . ?
C3 Fe C14 C13 70.4(9) . . . . ?
C4 Fe C14 C13 77.5(3) . . . . ?
C10 Fe C14 C15 101.0(2) . . . . ?
C1 Fe C14 C15 19.3(2) . . . . ?
C5 Fe C14 C15 -23.8(2) . . . . ?
C2 Fe C14 C15 51.6(3) . . . . ?
C12 Fe C14 C15 -177.2(3) . . . . ?
C11 Fe C14 C15 139.1(2) . . . . ?
C3 Fe C14 C15 -68.3(9) . . . . ?
C13 Fe C14 C15 -138.7(3) . . . . ?
C4 Fe C14 C15 -61.2(3) . . . . ?
C10 C14 C15 C16 -138.8(2) . . . . ?
C13 C14 C15 C16 40.7(4) . . . . ?
Fe C14 C15 C16 143.74(17) . . . . ?
C10 C14 C15 N1 -17.3(2) . . . . ?
C13 C14 C15 N1 162.2(3) . . . . ?
Fe C14 C15 N1 -94.73(19) . . . . ?
C18 N1 C15 C14 155.96(17) . . . . ?
C17 N1 C15 C14 -84.51(19) . . . . ?
C9 N1 C15 C14 31.09(19) . . . . ?
C18 N1 C15 C16 -76.7(2) . . . . ?
C17 N1 C15 C16 42.8(2) . . . . ?
C9 N1 C15 C16 158.45(17) . . . . ?
C14 C15 C16 B1 -75.1(2) . . . . ?
N1 C15 C16 B1 170.09(16) . . . . ?
C21 B1 C16 C15 97.0(2) . . . . ?
C41 B1 C16 C15 -31.8(2) . . . . ?
C31 B1 C16 C15 -150.81(17) . . . . ?
C41 B1 C21 C26 128.8(2) . . . . ?
C16 B1 C21 C26 2.4(3) . . . . ?
C31 B1 C21 C26 -112.2(2) . . . . ?
C41 B1 C21 C22 -59.8(2) . . . . ?
C16 B1 C21 C22 173.81(18) . . . . ?
C31 B1 C21 C22 59.2(2) . . . . ?
C26 C21 C22 F22 179.77(19) . . . . ?
B1 C21 C22 F22 7.2(3) . . . . ?
C26 C21 C22 C23 0.2(3) . . . . ?
B1 C21 C22 C23 -172.4(2) . . . . ?
F22 C22 C23 F23 0.4(3) . . . . ?
C21 C22 C23 F23 180.0(2) . . . . ?
F22 C22 C23 C24 179.5(2) . . . . ?
C21 C22 C23 C24 -0.9(4) . . . . ?
F23 C23 C24 F24 -0.9(4) . . . . ?
C22 C23 C24 F24 180.0(2) . . . . ?
F23 C23 C24 C25 179.6(2) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
F24 C24 C25 F25 0.9(4) . . . . ?
C23 C24 C25 F25 -179.6(2) . . . . ?
F24 C24 C25 C26 -178.8(2) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
F25 C25 C26 F26 -1.5(3) . . . . ?
C24 C25 C26 F26 178.3(2) . . . . ?
F25 C25 C26 C21 178.7(2) . . . . ?
C24 C25 C26 C21 -1.5(4) . . . . ?
C22 C21 C26 F26 -178.74(19) . . . . ?
B1 C21 C26 F26 -6.9(3) . . . . ?
C22 C21 C26 C25 1.0(3) . . . . ?
B1 C21 C26 C25 172.9(2) . . . . ?
C21 B1 C31 C32 69.1(2) . . . . ?
C41 B1 C31 C32 -169.74(18) . . . . ?
C16 B1 C31 C32 -52.0(2) . . . . ?
C21 B1 C31 C36 -108.6(2) . . . . ?
C41 B1 C31 C36 12.5(3) . . . . ?
C16 B1 C31 C36 130.2(2) . . . . ?
C36 C31 C32 F32 177.18(19) . . . . ?
B1 C31 C32 F32 -0.9(3) . . . . ?
C36 C31 C32 C33 -2.3(3) . . . . ?
B1 C31 C32 C33 179.6(2) . . . . ?
F32 C32 C33 F33 1.3(3) . . . . ?
C31 C32 C33 F33 -179.2(2) . . . . ?
F32 C32 C33 C34 -178.2(2) . . . . ?
C31 C32 C33 C34 1.3(4) . . . . ?
F33 C33 C34 F34 0.2(4) . . . . ?
C32 C33 C34 F34 179.7(2) . . . . ?
F33 C33 C34 C35 -179.0(2) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
F34 C34 C35 F35 -1.6(4) . . . . ?
C33 C34 C35 F35 177.7(2) . . . . ?
F34 C34 C35 C36 179.7(2) . . . . ?
C33 C34 C35 C36 -1.0(4) . . . . ?
F35 C35 C36 F36 -0.5(3) . . . . ?
C34 C35 C36 F36 178.2(2) . . . . ?
F35 C35 C36 C31 -178.9(2) . . . . ?
C34 C35 C36 C31 -0.2(4) . . . . ?
C32 C31 C36 F36 -176.56(18) . . . . ?
B1 C31 C36 F36 1.3(3) . . . . ?
C32 C31 C36 C35 1.8(3) . . . . ?
B1 C31 C36 C35 179.7(2) . . . . ?
C21 B1 C41 C42 -10.7(3) . . . . ?
C16 B1 C41 C42 119.1(2) . . . . ?
C31 B1 C41 C42 -124.7(2) . . . . ?
C21 B1 C41 C46 169.82(18) . . . . ?
C16 B1 C41 C46 -60.4(2) . . . . ?
C31 B1 C41 C46 55.8(2) . . . . ?
C46 C41 C42 F42 177.45(19) . . . . ?
B1 C41 C42 F42 -2.0(3) . . . . ?
C46 C41 C42 C43 -3.2(3) . . . . ?
B1 C41 C42 C43 177.3(2) . . . . ?
F42 C42 C43 F43 0.1(3) . . . . ?
C41 C42 C43 F43 -179.3(2) . . . . ?
F42 C42 C43 C44 -179.3(2) . . . . ?
C41 C42 C43 C44 1.3(4) . . . . ?
F43 C43 C44 F44 1.1(4) . . . . ?
C42 C43 C44 F44 -179.5(2) . . . . ?
F43 C43 C44 C45 -178.9(2) . . . . ?
C42 C43 C44 C45 0.5(4) . . . . ?
F44 C44 C45 F45 0.8(4) . . . . ?
C43 C44 C45 F45 -179.3(2) . . . . ?
F44 C44 C45 C46 179.8(2) . . . . ?
C43 C44 C45 C46 -0.2(4) . . . . ?
F45 C45 C46 F46 -0.6(3) . . . . ?
C44 C45 C46 F46 -179.7(2) . . . . ?
F45 C45 C46 C41 177.1(2) . . . . ?
C44 C45 C46 C41 -2.0(4) . . . . ?
C42 C41 C46 F46 -178.83(19) . . . . ?
B1 C41 C46 F46 0.7(3) . . . . ?
C42 C41 C46 C45 3.5(3) . . . . ?
B1 C41 C46 C45 -176.9(2) . . . . ?
