#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:43:07 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178960 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/89/4118987.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_4118987
loop_
_publ_author_name
'Yoshitaka Aramaki'
'Hideki Omiya'
'Makoto Yamashita'
'Koji Nakabayashi'
'Shin-ichi Ohkoshi'
'Kyoko Nozaki'
_publ_section_title
;
 Synthesis and Characterization of B-Heterocyclic π-Radical and Its
 Reactivity as a Boryl Radical
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19989
_journal_page_last               19992
_journal_paper_doi               10.1021/ja3094372
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C76 H110 B2 F2 N4 O2'
_chemical_formula_weight         1171.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.580(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.741(4)
_cell_length_b                   9.664(2)
_cell_length_c                   22.416(5)
_cell_measurement_reflns_used    9407
_cell_measurement_temperature    93.1500
_cell_measurement_theta_max      28.1117
_cell_measurement_theta_min      2.3071
_cell_volume                     3509.8(14)
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_collection       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_molecular_graphics    ORTEP-III
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'RIGAKU/MSC Saturn CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12734
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.103
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0654P)²+1.4105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                3896
_reflns_number_total             6055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3094372_si_002_3.cif
_cod_data_source_block           4
_cod_original_cell_volume        3509.9(15)
_cod_database_code               4118987
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
B1 B 0.20355(16) 0.1584(3) 0.49546(12) 0.0282(6) Uani 1 1 d .
N1 N 0.26382(11) 0.21089(19) 0.55668(8) 0.0247(4) Uani 1 1 d .
C1 C 0.33536(13) 0.2723(2) 0.55623(10) 0.0268(5) Uani 1 1 d .
C2 C 0.36163(14) 0.2687(3) 0.50253(11) 0.0315(6) Uani 1 1 d .
H1 H 0.4091 0.3220 0.5020 0.038 Uiso 1 1 calc R
C3 C 0.32555(14) 0.1946(3) 0.44867(11) 0.0311(6) Uani 1 1 d .
N2 N 0.25285(11) 0.1341(2) 0.44459(8) 0.0280(5) Uani 1 1 d .
C4 C 0.23624(14) 0.1835(2) 0.61211(10) 0.0263(5) Uani 1 1 d .
C5 C 0.26908(14) 0.0686(3) 0.64844(11) 0.0295(6) Uani 1 1 d .
C6 C 0.23977(16) 0.0387(3) 0.69978(11) 0.0365(6) Uani 1 1 d .
H2 H 0.2619 -0.0379 0.7251 0.044 Uiso 1 1 calc R
C7 C 0.17918(16) 0.1183(3) 0.71450(12) 0.0391(7) Uani 1 1 d .
H3 H 0.1597 0.0963 0.7497 0.047 Uiso 1 1 calc R
C8 C 0.14697(15) 0.2300(3) 0.67812(11) 0.0335(6) Uani 1 1 d .
H4 H 0.1052 0.2842 0.6887 0.040 Uiso 1 1 calc R
C9 C 0.17400(14) 0.2655(3) 0.62625(10) 0.0293(6) Uani 1 1 d .
C10 C 0.33451(16) -0.0252(3) 0.63372(12) 0.0363(6) Uani 1 1 d .
H5 H 0.3539 0.0179 0.5993 0.044 Uiso 1 1 calc R
C11 C 0.2966(2) -0.1648(3) 0.61180(15) 0.0584(9) Uani 1 1 d .
H6 H 0.2829 -0.2135 0.6463 0.088 Uiso 1 1 calc R
H7 H 0.3362 -0.2199 0.5962 0.088 Uiso 1 1 calc R
H8 H 0.2463 -0.1510 0.5788 0.088 Uiso 1 1 calc R
C12 C 0.40945(17) -0.0440(3) 0.68860(13) 0.0484(8) Uani 1 1 d .
H9 H 0.4341 0.0465 0.7017 0.073 Uiso 1 1 calc R
H10 H 0.4502 -0.1031 0.6765 0.073 Uiso 1 1 calc R
H11 H 0.3920 -0.0874 0.7228 0.073 Uiso 1 1 calc R
C13 C 0.13446(15) 0.3913(3) 0.58987(12) 0.0346(6) Uani 1 1 d .
H12 H 0.1603 0.4049 0.5546 0.042 Uiso 1 1 calc R
C14 C 0.14734(18) 0.5234(3) 0.62864(13) 0.0448(7) Uani 1 1 d .
H13 H 0.1200 0.5139 0.6623 0.067 Uiso 1 1 calc R
H14 H 0.1237 0.6022 0.6027 0.067 Uiso 1 1 calc R
H15 H 0.2065 0.5386 0.6459 0.067 Uiso 1 1 calc R
C15 C 0.04143(15) 0.3647(3) 0.56332(13) 0.0432(7) Uani 1 1 d .
H16 H 0.0338 0.2872 0.5342 0.065 Uiso 1 1 calc R
H17 H 0.0154 0.4479 0.5419 0.065 Uiso 1 1 calc R
H18 H 0.0159 0.3421 0.5970 0.065 Uiso 1 1 calc R
C16 C 0.20238(14) 0.0675(3) 0.38965(11) 0.0323(6) Uani 1 1 d .
C17 C 0.19872(15) -0.0766(3) 0.38683(11) 0.0372(6) Uani 1 1 d .
C18 C 0.14622(17) -0.1373(3) 0.33490(13) 0.0497(8) Uani 1 1 d .
H19 H 0.1439 -0.2353 0.3312 0.060 Uiso 1 1 calc R
C19 C 0.09774(18) -0.0568(4) 0.28904(13) 0.0558(9) Uani 1 1 d .
H20 H 0.0619 -0.0995 0.2543 0.067 Uiso 1 1 calc R
C20 C 0.10114(17) 0.0840(4) 0.29346(12) 0.0491(8) Uani 1 1 d .
H21 H 0.0672 0.1376 0.2614 0.059 Uiso 1 1 calc R
C21 C 0.15273(15) 0.1519(3) 0.34339(11) 0.0382(7) Uani 1 1 d .
C22 C 0.24900(16) -0.1717(3) 0.43661(13) 0.0420(7) Uani 1 1 d .
H22 H 0.2760 -0.1134 0.4729 0.050 Uiso 1 1 calc R
C23 C 0.31715(19) -0.2481(4) 0.41492(17) 0.0657(10) Uani 1 1 d .
H23 H 0.2923 -0.3020 0.3779 0.099 Uiso 1 1 calc R
H24 H 0.3467 -0.3104 0.4476 0.099 Uiso 1 1 calc R
H25 H 0.3559 -0.1806 0.4055 0.099 Uiso 1 1 calc R
C24 C 0.19367(18) -0.2775(3) 0.45776(14) 0.0510(8) Uani 1 1 d .
H26 H 0.1492 -0.2291 0.4704 0.077 Uiso 1 1 calc R
H27 H 0.2266 -0.3304 0.4927 0.077 Uiso 1 1 calc R
H28 H 0.1699 -0.3408 0.4237 0.077 Uiso 1 1 calc R
C25 C 0.15096(17) 0.3095(3) 0.34409(12) 0.0452(7) Uani 1 1 d .
H29 H 0.1925 0.3424 0.3817 0.054 Uiso 1 1 calc R
C26 C 0.1723(2) 0.3726(4) 0.28745(13) 0.0646(10) Uani 1 1 d .
H30 H 0.2265 0.3389 0.2847 0.097 Uiso 1 1 calc R
H31 H 0.1737 0.4737 0.2911 0.097 Uiso 1 1 calc R
H32 H 0.1304 0.3456 0.2503 0.097 Uiso 1 1 calc R
C27 C 0.06574(17) 0.3631(3) 0.34701(14) 0.0540(8) Uani 1 1 d .
H33 H 0.0241 0.3320 0.3104 0.081 Uiso 1 1 calc R
H34 H 0.0665 0.4645 0.3483 0.081 Uiso 1 1 calc R
H35 H 0.0522 0.3271 0.3841 0.081 Uiso 1 1 calc R
C28 C 0.39222(14) 0.3540(3) 0.60999(11) 0.0319(6) Uani 1 1 d .
C29 C 0.37306(16) 0.3516(3) 0.67312(12) 0.0425(7) Uani 1 1 d .
H36 H 0.4128 0.4100 0.7018 0.064 Uiso 1 1 calc R
H37 H 0.3770 0.2564 0.6887 0.064 Uiso 1 1 calc R
H38 H 0.3171 0.3867 0.6693 0.064 Uiso 1 1 calc R
C30 C 0.38632(18) 0.5053(3) 0.58877(15) 0.0512(8) Uani 1 1 d .
H39 H 0.3289 0.5363 0.5806 0.077 Uiso 1 1 calc R
H40 H 0.4054 0.5132 0.5510 0.077 Uiso 1 1 calc R
H41 H 0.4209 0.5630 0.6211 0.077 Uiso 1 1 calc R
C31 C 0.48219(14) 0.3040(3) 0.61972(12) 0.0398(7) Uani 1 1 d .
H42 H 0.5182 0.3573 0.6531 0.060 Uiso 1 1 calc R
H43 H 0.4999 0.3173 0.5816 0.060 Uiso 1 1 calc R
H44 H 0.4857 0.2056 0.6306 0.060 Uiso 1 1 calc R
C32 C 0.37846(16) 0.1881(3) 0.40119(12) 0.0438(7) Uani 1 1 d .
C33 C 0.3952(2) 0.3375(4) 0.38310(14) 0.0679(10) Uani 1 1 d .
H45 H 0.4276 0.3352 0.3523 0.102 Uiso 1 1 calc R
H46 H 0.4260 0.3876 0.4197 0.102 Uiso 1 1 calc R
H47 H 0.3426 0.3846 0.3658 0.102 Uiso 1 1 calc R
C34 C 0.46090(17) 0.1170(4) 0.43390(14) 0.0658(10) Uani 1 1 d .
H48 H 0.4497 0.0232 0.4464 0.099 Uiso 1 1 calc R
H49 H 0.4882 0.1706 0.4704 0.099 Uiso 1 1 calc R
H50 H 0.4968 0.1121 0.4056 0.099 Uiso 1 1 calc R
C35 C 0.34475(17) 0.1079(4) 0.34151(12) 0.0526(8) Uani 1 1 d .
H51 H 0.3349 0.0115 0.3512 0.079 Uiso 1 1 calc R
H52 H 0.3849 0.1108 0.3164 0.079 Uiso 1 1 calc R
H53 H 0.2928 0.1499 0.3186 0.079 Uiso 1 1 calc R
F1 F 0.14577(8) 0.26319(15) 0.47321(6) 0.0366(4) Uani 1 1 d .
O1 O 0.16665(9) 0.03169(17) 0.50650(7) 0.0306(4) Uani 1 1 d .
C36 C 0.08302(14) 0.0186(3) 0.50268(11) 0.0305(6) Uani 1 1 d .
C37 C 0.02420(15) 0.0379(3) 0.44752(11) 0.0323(6) Uani 1 1 d .
H54 H 0.0406 0.0635 0.4114 0.039 Uiso 1 1 calc R
C38 C -0.05937(15) 0.0194(3) 0.44524(11) 0.0329(6) Uani 1 1 d .
H55 H -0.0999 0.0331 0.4076 0.039 Uiso 1 1 calc R
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'
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
F1 B1 O1 113.1(2) .
F1 B1 N1 108.2(2) .
O1 B1 N1 109.78(19) .
F1 B1 N2 106.78(19) .
O1 B1 N2 109.0(2) .
N1 B1 N2 109.91(19) .
C1 N1 C4 124.33(18) .
C1 N1 B1 121.08(19) .
C4 N1 B1 114.57(17) .
N1 C1 C2 118.5(2) .
N1 C1 C28 126.5(2) .
C2 C1 C28 115.0(2) .
C1 C2 C3 126.9(2) .
N2 C3 C2 118.1(2) .
N2 C3 C32 127.3(2) .
C2 C3 C32 114.6(2) .
C3 N2 C16 125.27(19) .
C3 N2 B1 121.21(19) .
C16 N2 B1 112.18(18) .
C5 C4 C9 121.2(2) .
C5 C4 N1 118.5(2) .
C9 C4 N1 120.2(2) .
C6 C5 C4 118.4(2) .
C6 C5 C10 118.7(2) .
C4 C5 C10 122.9(2) .
C7 C6 C5 121.1(2) .
C6 C7 C8 119.8(2) .
C7 C8 C9 121.7(2) .
C8 C9 C4 117.7(2) .
C8 C9 C13 117.1(2) .
C4 C9 C13 125.2(2) .
C11 C10 C5 109.5(2) .
C11 C10 C12 110.2(2) .
C5 C10 C12 112.7(2) .
C9 C13 C14 112.5(2) .
C9 C13 C15 109.6(2) .
C14 C13 C15 110.0(2) .
C17 C16 C21 122.1(2) .
C17 C16 N2 119.3(2) .
C21 C16 N2 118.3(2) .
C16 C17 C18 117.9(3) .
C16 C17 C22 124.0(2) .
C18 C17 C22 118.1(3) .
C19 C18 C17 120.8(3) .
C20 C19 C18 120.2(3) .
C19 C20 C21 122.2(3) .
C20 C21 C16 116.7(3) .
C20 C21 C25 118.0(2) .
C16 C21 C25 125.4(2) .
C17 C22 C24 111.3(2) .
C17 C22 C23 112.0(2) .
C24 C22 C23 109.4(2) .
C21 C25 C26 112.4(3) .
C21 C25 C27 111.0(2) .
C26 C25 C27 108.4(2) .
C29 C28 C30 106.8(2) .
C29 C28 C31 106.8(2) .
C30 C28 C31 109.1(2) .
C29 C28 C1 118.8(2) .
C30 C28 C1 105.4(2) .
C31 C28 C1 109.7(2) .
C35 C32 C33 107.2(2) .
C35 C32 C3 118.3(2) .
C33 C32 C3 108.4(2) .
C35 C32 C34 106.2(2) .
C33 C32 C34 109.9(3) .
C3 C32 C34 106.8(2) .
C36 O1 B1 122.99(19) .
C38 C36 C37 120.1(2) 3_556
C38 C36 O1 118.3(2) 3_556
C37 C36 O1 121.5(2) .
C36 C37 C38 119.7(2) .
C36 C38 C37 120.2(2) 3_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 F1 1.403(3) .
B1 O1 1.421(3) .
B1 N1 1.569(3) .
B1 N2 1.584(3) .
N1 C1 1.339(3) .
N1 C4 1.455(3) .
C1 C2 1.382(3) .
C1 C28 1.550(3) .
C2 C3 1.403(3) .
C3 N2 1.332(3) .
C3 C32 1.548(3) .
N2 C16 1.457(3) .
C4 C5 1.405(3) .
C4 C9 1.407(3) .
C5 C6 1.390(3) .
C5 C10 1.520(3) .
C6 C7 1.378(4) .
C7 C8 1.378(4) .
C8 C9 1.393(3) .
C9 C13 1.520(3) .
C10 C11 1.519(4) .
C10 C12 1.531(4) .
C13 C14 1.529(4) .
C13 C15 1.542(3) .
C16 C17 1.395(4) .
C16 C21 1.413(4) .
C17 C18 1.399(4) .
C17 C22 1.525(4) .
C18 C19 1.379(4) .
C19 C20 1.365(5) .
C20 C21 1.394(4) .
C21 C25 1.524(4) .
C22 C24 1.533(4) .
C22 C23 1.537(4) .
C25 C26 1.529(4) .
C25 C27 1.535(4) .
C28 C29 1.528(4) .
C28 C30 1.533(4) .
C28 C31 1.544(3) .
C32 C35 1.526(4) .
C32 C33 1.545(5) .
C32 C34 1.551(4) .
O1 C36 1.387(3) .
C36 C38 1.374(3) 3_556
C36 C37 1.386(3) .
C37 C38 1.398(3) .
C38 C36 1.374(3) 3_556
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_4
F1 B1 N1 C1 -93.8(2) . .
O1 B1 N1 C1 142.3(2) . .
N2 B1 N1 C1 22.4(3) . .
F1 B1 N1 C4 87.8(2) . .
O1 B1 N1 C4 -36.1(3) . .
N2 B1 N1 C4 -156.00(19) . .
C4 N1 C1 C2 167.8(2) . .
B1 N1 C1 C2 -10.4(3) . .
C4 N1 C1 C28 -14.6(4) . .
B1 N1 C1 C28 167.2(2) . .
N1 C1 C2 C3 -7.0(4) . .
C28 C1 C2 C3 175.1(2) . .
C1 C2 C3 N2 9.0(4) . .
C1 C2 C3 C32 -168.6(2) . .
C2 C3 N2 C16 172.4(2) . .
C32 C3 N2 C16 -10.5(4) . .
C2 C3 N2 B1 6.7(3) . .
C32 C3 N2 B1 -176.2(2) . .
F1 B1 N2 C3 96.6(2) . .
O1 B1 N2 C3 -140.8(2) . .
N1 B1 N2 C3 -20.5(3) . .
F1 B1 N2 C16 -70.8(2) . .
O1 B1 N2 C16 51.8(3) . .
N1 B1 N2 C16 172.12(19) . .
C1 N1 C4 C5 -79.4(3) . .
B1 N1 C4 C5 99.0(2) . .
C1 N1 C4 C9 104.9(3) . .
B1 N1 C4 C9 -76.8(3) . .
C9 C4 C5 C6 -1.3(3) . .
N1 C4 C5 C6 -177.0(2) . .
C9 C4 C5 C10 178.1(2) . .
N1 C4 C5 C10 2.4(3) . .
C4 C5 C6 C7 0.9(4) . .
C10 C5 C6 C7 -178.5(2) . .
C5 C6 C7 C8 -0.3(4) . .
C6 C7 C8 C9 0.0(4) . .
C7 C8 C9 C4 -0.4(4) . .
C7 C8 C9 C13 -179.6(2) . .
C5 C4 C9 C8 1.0(3) . .
N1 C4 C9 C8 176.7(2) . .
C5 C4 C9 C13 -179.9(2) . .
N1 C4 C9 C13 -4.2(3) . .
C6 C5 C10 C11 70.0(3) . .
C4 C5 C10 C11 -109.4(3) . .
C6 C5 C10 C12 -53.1(3) . .
C4 C5 C10 C12 127.5(3) . .
C8 C9 C13 C14 59.7(3) . .
C4 C9 C13 C14 -119.4(3) . .
C8 C9 C13 C15 -63.0(3) . .
C4 C9 C13 C15 117.8(3) . .
C3 N2 C16 C17 105.3(3) . .
B1 N2 C16 C17 -87.9(3) . .
C3 N2 C16 C21 -80.5(3) . .
B1 N2 C16 C21 86.3(3) . .
C21 C16 C17 C18 2.6(4) . .
N2 C16 C17 C18 176.6(2) . .
C21 C16 C17 C22 -177.9(2) . .
N2 C16 C17 C22 -4.0(4) . .
C16 C17 C18 C19 -2.1(4) . .
C22 C17 C18 C19 178.5(3) . .
C17 C18 C19 C20 0.8(5) . .
C18 C19 C20 C21 0.1(5) . .
C19 C20 C21 C16 0.4(4) . .
C19 C20 C21 C25 -179.3(3) . .
C17 C16 C21 C20 -1.8(4) . .
N2 C16 C21 C20 -175.8(2) . .
C17 C16 C21 C25 177.9(2) . .
N2 C16 C21 C25 3.8(4) . .
C16 C17 C22 C24 127.7(3) . .
C18 C17 C22 C24 -52.9(3) . .
C16 C17 C22 C23 -109.5(3) . .
C18 C17 C22 C23 70.0(3) . .
C20 C21 C25 C26 -58.2(3) . .
C16 C21 C25 C26 122.2(3) . .
C20 C21 C25 C27 63.3(3) . .
C16 C21 C25 C27 -116.3(3) . .
N1 C1 C28 C29 8.4(4) . .
C2 C1 C28 C29 -173.9(2) . .
N1 C1 C28 C30 -111.2(3) . .
C2 C1 C28 C30 66.5(3) . .
N1 C1 C28 C31 131.6(2) . .
C2 C1 C28 C31 -50.7(3) . .
N2 C3 C32 C35 1.9(4) . .
C2 C3 C32 C35 179.2(3) . .
N2 C3 C32 C33 124.2(3) . .
C2 C3 C32 C33 -58.6(3) . .
N2 C3 C32 C34 -117.6(3) . .
C2 C3 C32 C34 59.7(3) . .
F1 B1 O1 C36 -7.3(3) . .
N1 B1 O1 C36 113.6(2) . .
N2 B1 O1 C36 -125.9(2) . .
B1 O1 C36 C38 -118.3(3) . 3_556
B1 O1 C36 C37 64.0(3) . .
C38 C36 C37 C38 0.4(4) 3_556 .
O1 C36 C37 C38 178.0(2) . .
C36 C37 C38 C36 -0.4(4) . 3_556
