#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:14:47 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180295 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/09/7150954.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_7150954
loop_
_publ_author_name
'Maeda, Hiromitsu'
'Haketa, Yohei'
_publ_section_title
;
 Selective iodinated dipyrrolyldiketone BF2 complexes as potential
 building units for oligomeric systems
;
_journal_issue                   17
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              3091
_journal_page_last               3095
_journal_paper_doi               10.1039/b806161k
_journal_volume                  6
_journal_year                    2008
_chemical_formula_moiety         'C31 H33 B F2 N2 O2'
_chemical_formula_sum            'C31 H33 B F2 N2 O2'
_chemical_formula_weight         514.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.123(17)
_cell_angle_beta                 75.75(2)
_cell_angle_gamma                62.248(19)
_cell_formula_units_Z            2
_cell_length_a                   10.962(7)
_cell_length_b                   11.536(6)
_cell_length_c                   12.261(6)
_cell_measurement_reflns_used    8276
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1319.3(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13095
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9566
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0998P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                3471
_reflns_number_total             5969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806161k.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        1319.3(12)
_cod_database_code               7150954
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
F1 F 0.55620(17) 0.34748(14) 0.09368(15) 0.0765(5) Uani 1 1 d . . .
F2 F 0.3377(2) 0.42011(14) 0.19703(13) 0.0804(5) Uani 1 1 d . . .
O1 O 0.36775(17) 0.42431(13) 0.00354(12) 0.0462(4) Uani 1 1 d . . .
O2 O 0.43946(17) 0.21839(14) 0.13035(13) 0.0471(4) Uani 1 1 d . . .
N1 N 0.24439(18) 0.59358(15) -0.16082(14) 0.0363(4) Uani 1 1 d . . .
H1 H 0.3086 0.6057 -0.1401 0.044 Uiso 1 1 calc R . .
N2 N 0.44289(19) -0.01070(16) 0.22097(15) 0.0408(4) Uani 1 1 d . . .
H2 H 0.4840 0.0196 0.2530 0.049 Uiso 1 1 calc R . .
C1 C 0.1537(2) 0.8436(2) -0.40875(19) 0.0471(5) Uani 1 1 d . . .
H1A H 0.1271 0.7984 -0.4476 0.057 Uiso 1 1 calc R . .
C2 C 0.1671(3) 0.9568(2) -0.4629(2) 0.0571(6) Uani 1 1 d . . .
H2A H 0.1495 0.9890 -0.5385 0.069 Uiso 1 1 calc R . .
C3 C 0.2055(3) 1.0230(2) -0.4081(2) 0.0596(7) Uani 1 1 d . . .
H3 H 0.2125 1.1018 -0.4450 0.072 Uiso 1 1 calc R . .
C4 C 0.2339(3) 0.9746(2) -0.2989(2) 0.0525(6) Uani 1 1 d . . .
H4 H 0.2628 1.0189 -0.2613 0.063 Uiso 1 1 calc R . .
C5 C 0.2203(2) 0.8620(2) -0.2446(2) 0.0451(5) Uani 1 1 d . . .
H5 H 0.2398 0.8297 -0.1695 0.054 Uiso 1 1 calc R . .
C6 C 0.1787(2) 0.79493(18) -0.29772(17) 0.0375(5) Uani 1 1 d . . .
C7 C 0.1634(2) 0.67572(18) -0.23947(17) 0.0371(5) Uani 1 1 d . . .
C8 C 0.0715(2) 0.62524(18) -0.24601(17) 0.0364(5) Uani 1 1 d . . .
C9 C 0.1028(2) 0.50691(19) -0.17069(17) 0.0350(4) Uani 1 1 d . . .
C10 C 0.2116(2) 0.48877(18) -0.11817(16) 0.0345(4) Uani 1 1 d . . .
C11 C 0.2851(2) 0.39302(19) -0.03306(16) 0.0348(4) Uani 1 1 d . . .
C12 C 0.2786(2) 0.27363(19) 0.00972(17) 0.0385(5) Uani 1 1 d . . .
H12 H 0.2169 0.2520 -0.0150 0.046 Uiso 1 1 calc R . .
C13 C 0.3609(2) 0.18659(19) 0.08770(17) 0.0374(5) Uani 1 1 d . . .
C14 C 0.3720(2) 0.05664(19) 0.13191(17) 0.0389(5) Uani 1 1 d . . .
C15 C 0.3247(2) -0.0249(2) 0.10429(17) 0.0414(5) Uani 1 1 d . . .
C16 C 0.3670(2) -0.1422(2) 0.18065(18) 0.0430(5) Uani 1 1 d . . .
C17 C 0.4411(2) -0.13079(19) 0.25333(18) 0.0419(5) Uani 1 1 d . . .
C18 C 0.5073(2) -0.2179(2) 0.35026(18) 0.0409(5) Uani 1 1 d . . .
C19 C 0.5579(3) -0.3545(2) 0.35951(19) 0.0500(6) Uani 1 1 d . . .
H19 H 0.5504 -0.3927 0.3019 0.060 Uiso 1 1 calc R . .
C20 C 0.6188(3) -0.4347(2) 0.4512(2) 0.0569(6) Uani 1 1 d . . .
H20 H 0.6530 -0.5276 0.4561 0.068 Uiso 1 1 calc R . .
C21 C 0.6307(3) -0.3819(2) 0.5355(2) 0.0599(7) Uani 1 1 d . . .
H21 H 0.6721 -0.4376 0.5989 0.072 Uiso 1 1 calc R . .
C22 C 0.5820(3) -0.2475(2) 0.5274(2) 0.0595(7) Uani 1 1 d . . .
H22 H 0.5904 -0.2103 0.5854 0.071 Uiso 1 1 calc R . .
C23 C 0.5211(3) -0.1660(2) 0.4360(2) 0.0506(6) Uani 1 1 d . . .
H23 H 0.4881 -0.0732 0.4316 0.061 Uiso 1 1 calc R . .
C24 C -0.0468(2) 0.6893(2) -0.31282(18) 0.0430(5) Uani 1 1 d . . .
H24A H -0.0700 0.7845 -0.3321 0.052 Uiso 1 1 calc R . .
H24B H -0.1299 0.6816 -0.2639 0.052 Uiso 1 1 calc R . .
C25 C -0.0179(3) 0.6318(2) -0.4220(2) 0.0582(7) Uani 1 1 d . . .
H25A H -0.1000 0.6793 -0.4599 0.070 Uiso 1 1 calc R . .
H25B H 0.0022 0.5381 -0.4039 0.070 Uiso 1 1 calc R . .
H25C H 0.0628 0.6408 -0.4722 0.070 Uiso 1 1 calc R . .
C26 C 0.0302(2) 0.4202(2) -0.15309(19) 0.0416(5) Uani 1 1 d . . .
H26A H -0.0645 0.4739 -0.1731 0.050 Uiso 1 1 calc R . .
H26B H 0.0196 0.3844 -0.0719 0.050 Uiso 1 1 calc R . .
C27 C 0.1094(3) 0.3056(2) -0.2242(2) 0.0520(6) Uani 1 1 d . . .
H27A H 0.0579 0.2519 -0.2098 0.062 Uiso 1 1 calc R . .
H27B H 0.2025 0.2509 -0.2036 0.062 Uiso 1 1 calc R . .
H27C H 0.1185 0.3404 -0.3049 0.062 Uiso 1 1 calc R . .
C28 C 0.2428(3) 0.0054(2) 0.01144(19) 0.0487(6) Uani 1 1 d . . .
H28A H 0.2630 -0.0782 -0.0141 0.058 Uiso 1 1 calc R . .
H28B H 0.2734 0.0592 -0.0540 0.058 Uiso 1 1 calc R . .
C29 C 0.0871(3) 0.0790(3) 0.0492(2) 0.0641(7) Uani 1 1 d . . .
H29A H 0.0383 0.0966 -0.0140 0.077 Uiso 1 1 calc R . .
H29B H 0.0662 0.1628 0.0732 0.077 Uiso 1 1 calc R . .
H29C H 0.0559 0.0253 0.1128 0.077 Uiso 1 1 calc R . .
C30 C 0.3265(3) -0.2525(2) 0.1872(2) 0.0546(6) Uani 1 1 d . . .
H30A H 0.2905 -0.2416 0.1173 0.066 Uiso 1 1 calc R . .
H30B H 0.4110 -0.3378 0.1905 0.066 Uiso 1 1 calc R . .
C31 C 0.2177(3) -0.2568(3) 0.2881(2) 0.0722(8) Uani 1 1 d . . .
H31A H 0.1958 -0.3300 0.2876 0.087 Uiso 1 1 calc R . .
H31B H 0.1328 -0.1734 0.2846 0.087 Uiso 1 1 calc R . .
H31C H 0.2533 -0.2699 0.3579 0.087 Uiso 1 1 calc R . .
B1 B 0.4257(3) 0.3545(2) 0.1076(2) 0.0453(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C11 O1 B1 121.34(16) . . ?
C13 O2 B1 120.36(17) . . ?
C7 N1 C10 110.27(16) . . ?
C7 N1 H1 124.9 . . ?
C10 N1 H1 124.9 . . ?
C17 N2 C14 110.87(17) . . ?
C17 N2 H2 124.6 . . ?
C14 N2 H2 124.6 . . ?
C2 C1 C6 120.7(2) . . ?
C2 C1 H1A 119.7 . . ?
C6 C1 H1A 119.7 . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 117.93(19) . . ?
C5 C6 C7 121.11(19) . . ?
C1 C6 C7 120.96(18) . . ?
N1 C7 C8 107.76(17) . . ?
N1 C7 C6 120.74(17) . . ?
C8 C7 C6 131.48(18) . . ?
C7 C8 C9 107.39(17) . . ?
C7 C8 C24 126.99(18) . . ?
C9 C8 C24 125.44(18) . . ?
C10 C9 C8 107.17(17) . . ?
C10 C9 C26 128.08(18) . . ?
C8 C9 C26 124.75(18) . . ?
N1 C10 C9 107.39(17) . . ?
N1 C10 C11 118.10(17) . . ?
C9 C10 C11 134.47(18) . . ?
O1 C11 C12 119.76(18) . . ?
O1 C11 C10 114.09(17) . . ?
C12 C11 C10 126.13(17) . . ?
C13 C12 C11 120.29(18) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
O2 C13 C12 121.13(18) . . ?
O2 C13 C14 113.03(18) . . ?
C12 C13 C14 125.85(18) . . ?
N2 C14 C15 107.32(17) . . ?
N2 C14 C13 118.64(17) . . ?
C15 C14 C13 134.04(19) . . ?
C14 C15 C16 107.34(19) . . ?
C14 C15 C28 127.02(19) . . ?
C16 C15 C28 125.64(19) . . ?
C17 C16 C15 107.51(18) . . ?
C17 C16 C30 127.5(2) . . ?
C15 C16 C30 124.7(2) . . ?
N2 C17 C16 106.95(18) . . ?
N2 C17 C18 119.97(18) . . ?
C16 C17 C18 133.06(18) . . ?
C23 C18 C19 117.8(2) . . ?
C23 C18 C17 120.73(18) . . ?
C19 C18 C17 121.47(19) . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 119.3(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 120.6(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C8 C24 C25 115.01(19) . . ?
C8 C24 H24A 108.5 . . ?
C25 C24 H24A 108.5 . . ?
C8 C24 H24B 108.5 . . ?
C25 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C26 C27 112.56(19) . . ?
C9 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C9 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C15 C28 C29 112.4(2) . . ?
C15 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C15 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C16 113.3(2) . . ?
C31 C30 H30A 108.9 . . ?
C16 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C16 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F1 B1 F2 112.34(19) . . ?
F1 B1 O1 108.3(2) . . ?
F2 B1 O1 108.9(2) . . ?
F1 B1 O2 107.6(2) . . ?
F2 B1 O2 108.2(2) . . ?
O1 B1 O2 111.47(16) . . ?
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
F1 B1 1.364(3) . ?
F2 B1 1.370(3) . ?
O1 C11 1.315(2) . ?
O1 B1 1.464(3) . ?
O2 C13 1.323(2) . ?
O2 B1 1.474(3) . ?
N1 C7 1.359(3) . ?
N1 C10 1.377(2) . ?
N1 H1 0.8800 . ?
N2 C17 1.362(3) . ?
N2 C14 1.370(3) . ?
N2 H2 0.8800 . ?
C1 C2 1.383(3) . ?
C1 C6 1.394(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.371(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.466(3) . ?
C7 C8 1.402(3) . ?
C8 C9 1.411(3) . ?
C8 C24 1.503(3) . ?
C9 C10 1.402(3) . ?
C9 C26 1.497(3) . ?
C10 C11 1.425(3) . ?
C11 C12 1.389(3) . ?
C12 C13 1.375(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.434(3) . ?
C14 C15 1.396(3) . ?
C15 C16 1.410(3) . ?
C15 C28 1.502(3) . ?
C16 C17 1.407(3) . ?
C16 C30 1.511(3) . ?
C17 C18 1.470(3) . ?
C18 C23 1.389(3) . ?
C18 C19 1.393(3) . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.369(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.524(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.528(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.511(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.502(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C6 C1 C2 C3 0.1(4) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
C4 C5 C6 C7 -179.6(2) . . . . ?
C2 C1 C6 C5 -1.4(3) . . . . ?
C2 C1 C6 C7 179.4(2) . . . . ?
C10 N1 C7 C8 1.9(2) . . . . ?
C10 N1 C7 C6 -179.84(17) . . . . ?
C5 C6 C7 N1 -30.6(3) . . . . ?
C1 C6 C7 N1 148.6(2) . . . . ?
C5 C6 C7 C8 147.2(2) . . . . ?
C1 C6 C7 C8 -33.6(3) . . . . ?
N1 C7 C8 C9 -1.8(2) . . . . ?
C6 C7 C8 C9 -179.8(2) . . . . ?
N1 C7 C8 C24 173.58(19) . . . . ?
C6 C7 C8 C24 -4.5(4) . . . . ?
C7 C8 C9 C10 1.0(2) . . . . ?
C24 C8 C9 C10 -174.41(19) . . . . ?
C7 C8 C9 C26 -178.99(19) . . . . ?
C24 C8 C9 C26 5.6(3) . . . . ?
C7 N1 C10 C9 -1.2(2) . . . . ?
C7 N1 C10 C11 -179.13(17) . . . . ?
C8 C9 C10 N1 0.1(2) . . . . ?
C26 C9 C10 N1 -179.91(18) . . . . ?
C8 C9 C10 C11 177.5(2) . . . . ?
C26 C9 C10 C11 -2.5(4) . . . . ?
B1 O1 C11 C12 -15.8(3) . . . . ?
B1 O1 C11 C10 165.64(19) . . . . ?
N1 C10 C11 O1 6.7(3) . . . . ?
C9 C10 C11 O1 -170.5(2) . . . . ?
N1 C10 C11 C12 -171.72(19) . . . . ?
C9 C10 C11 C12 11.1(4) . . . . ?
O1 C11 C12 C13 -1.8(3) . . . . ?
C10 C11 C12 C13 176.49(19) . . . . ?
B1 O2 C13 C12 8.6(3) . . . . ?
B1 O2 C13 C14 -171.0(2) . . . . ?
C11 C12 C13 O2 5.4(3) . . . . ?
C11 C12 C13 C14 -175.0(2) . . . . ?
C17 N2 C14 C15 -1.2(2) . . . . ?
C17 N2 C14 C13 178.91(19) . . . . ?
O2 C13 C14 N2 8.9(3) . . . . ?
C12 C13 C14 N2 -170.7(2) . . . . ?
O2 C13 C14 C15 -171.0(2) . . . . ?
C12 C13 C14 C15 9.3(4) . . . . ?
N2 C14 C15 C16 1.0(2) . . . . ?
C13 C14 C15 C16 -179.0(2) . . . . ?
N2 C14 C15 C28 -179.4(2) . . . . ?
C13 C14 C15 C28 0.5(4) . . . . ?
C14 C15 C16 C17 -0.6(2) . . . . ?
C28 C15 C16 C17 179.9(2) . . . . ?
C14 C15 C16 C30 174.4(2) . . . . ?
C28 C15 C16 C30 -5.2(4) . . . . ?
C14 N2 C17 C16 0.8(2) . . . . ?
C14 N2 C17 C18 -177.98(19) . . . . ?
C15 C16 C17 N2 -0.1(2) . . . . ?
C30 C16 C17 N2 -174.9(2) . . . . ?
C15 C16 C17 C18 178.4(2) . . . . ?
C30 C16 C17 C18 3.6(4) . . . . ?
N2 C17 C18 C23 26.2(3) . . . . ?
C16 C17 C18 C23 -152.2(3) . . . . ?
N2 C17 C18 C19 -153.9(2) . . . . ?
C16 C17 C18 C19 27.8(4) . . . . ?
C23 C18 C19 C20 0.4(4) . . . . ?
C17 C18 C19 C20 -179.6(2) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C21 C22 C23 C18 0.2(4) . . . . ?
C19 C18 C23 C22 -0.5(4) . . . . ?
C17 C18 C23 C22 179.4(2) . . . . ?
C7 C8 C24 C25 103.7(2) . . . . ?
C9 C8 C24 C25 -81.7(3) . . . . ?
C10 C9 C26 C27 -83.7(3) . . . . ?
C8 C9 C26 C27 96.3(2) . . . . ?
C14 C15 C28 C29 -86.7(3) . . . . ?
C16 C15 C28 C29 92.8(3) . . . . ?
C17 C16 C30 C31 68.8(3) . . . . ?
C15 C16 C30 C31 -105.2(3) . . . . ?
C11 O1 B1 F1 145.71(19) . . . . ?
C11 O1 B1 F2 -91.8(2) . . . . ?
C11 O1 B1 O2 27.5(3) . . . . ?
C13 O2 B1 F1 -142.2(2) . . . . ?
C13 O2 B1 F2 96.1(2) . . . . ?
C13 O2 B1 O1 -23.6(3) . . . . ?
