#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/42/2214228.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2214228
loop_
_publ_author_name
'Dong-Chuan Wang'
'Zhi-Zhi Hu'
'Hai-Jun Chi'
'Zhi-Qiang Zhang'
'Xiao-Jun Peng'
_publ_section_title
8-[3,4-Bis(ethoxycarbonylmethoxy)phenyl]-4,4-difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacene
_journal_coeditor_code           HB2443
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3106
_journal_page_last               o3106
_journal_paper_doi               10.1107/S1600536807026979
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C27 H31 B F2 N2 O6'
_chemical_formula_moiety         'C27 H31 B F2 N2 O6'
_chemical_formula_sum            'C27 H31 B F2 N2 O6'
_chemical_formula_weight         528.35
_chemical_melting_point          392
_chemical_name_systematic
;
8-[3,4-Bis(ethoxycarbonylmethoxy)phenyl]-
4,4-difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacene
;
_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                 93.231(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6068(6)
_cell_length_b                   7.5418(6)
_cell_length_c                   36.896(2)
_cell_measurement_reflns_used    6052
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.17
_cell_volume                     2669.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 3.53
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            12387
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.195
_refine_ls_extinction_coef       0
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0563
_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)+(0.0659P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                2283
_reflns_number_total             4681
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2443.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '392K' was changed to '392' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '392K' was changed to '392' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214228
_cod_database_fobs_code          2214228
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O6 -0.1822(2) 0.8666(3) 0.06347(5) 0.0579(6) Uani d . 1
O O5 -0.00951(19) 1.0920(3) 0.04268(5) 0.0507(6) Uani d . 1
O O4 0.2203(2) 0.9416(3) 0.02309(5) 0.0577(6) Uani d . 1
F F2 0.5394(2) 1.1742(3) 0.24401(5) 0.0815(7) Uani d . 1
C C27 0.1234(3) 1.0922(4) 0.10128(8) 0.0458(8) Uani d . 1
H H27A 0.1871 1.1750 0.0936 0.055 Uiso calc R 1
O O3 0.3274(2) 1.1992(4) 0.01361(6) 0.0743(8) Uani d . 1
C C26 0.0153(3) 1.0365(4) 0.07791(7) 0.0424(8) Uani d . 1
N N2 0.3670(3) 1.2976(4) 0.20215(7) 0.0535(7) Uani d . 1
C C25 -0.0805(3) 0.9139(4) 0.08945(8) 0.0467(8) Uani d . 1
N N1 0.4885(3) 1.0196(4) 0.18797(6) 0.0534(7) Uani d . 1
F F1 0.61150(19) 1.2953(3) 0.19255(6) 0.0860(7) Uani d . 1
O O2 -0.3397(2) 0.4649(3) 0.08974(7) 0.0765(8) Uani d . 1
C C24 0.1374(3) 1.0247(4) 0.13646(8) 0.0452(8) Uani d . 1
O O1 -0.1254(2) 0.5049(4) 0.07078(7) 0.0823(8) Uani d . 1
C C23 0.2524(3) 1.2409(5) 0.17989(8) 0.0482(8) Uani d . 1
C C22 -0.0683(3) 0.8504(5) 0.12437(8) 0.0547(9) Uani d . 1
H H22A -0.1333 0.7701 0.1324 0.066 Uiso calc R 1
C C21 0.2249(3) 1.1173(5) 0.02085(8) 0.0536(9) Uani d . 1
C C20 -0.2360(4) 0.5594(5) 0.07760(9) 0.0566(9) Uani d . 1
C C19 0.2586(3) 1.0815(4) 0.16097(7) 0.0443(8) Uani d . 1
C C18 -0.2858(3) 0.7483(5) 0.07327(9) 0.0569(9) Uani d . 1
H H18A -0.3620 0.7518 0.0549 0.068 Uiso calc R 1
H H18B -0.3217 0.7874 0.0960 0.068 Uiso calc R 1
C C17 0.0898(3) 1.2038(5) 0.02750(8) 0.0539(9) Uani d . 1
H H17A 0.1075 1.3036 0.0437 0.065 Uiso calc R 1
H H17B 0.0502 1.2501 0.0047 0.065 Uiso calc R 1
C C16 0.3740(3) 0.9695(5) 0.16491(7) 0.0488(8) Uani d . 1
C C15 0.0413(3) 0.9063(5) 0.14764(8) 0.0543(9) Uani d . 1
H H15A 0.0494 0.8625 0.1712 0.065 Uiso calc R 1
C C14 0.4054(3) 0.8035(5) 0.14945(8) 0.0544(9) Uani d . 1
C C13 0.1425(3) 1.3670(5) 0.18329(9) 0.0575(9) Uani d . 1
C C12 0.5842(3) 0.8895(6) 0.18741(9) 0.0629(10) Uani d . 1
C C11 0.5356(4) 0.7565(5) 0.16382(10) 0.0667(11) Uani d . 1
H H11A 0.5832 0.6530 0.1586 0.080 Uiso calc R 1
C C10 0.3210(4) 0.6941(5) 0.12208(9) 0.0720(11) Uani d . 1
H H10A 0.3709 0.5874 0.1170 0.108 Uiso calc R 1
H H10B 0.3050 0.7609 0.1001 0.108 Uiso calc R 1
H H10C 0.2331 0.6641 0.1317 0.108 Uiso calc R 1
C C9 0.4263(4) 1.5517(6) 0.24383(9) 0.0861(13) Uani d . 1
H H9A 0.5151 1.4933 0.2464 0.129 Uiso calc R 1
H H9B 0.3863 1.5578 0.2671 0.129 Uiso calc R 1
H H9C 0.4384 1.6695 0.2347 0.129 Uiso calc R 1
C C8 0.7207(3) 0.8948(6) 0.20889(11) 0.0952(15) Uani d . 1
H H8A 0.7273 1.0029 0.2227 0.143 Uiso calc R 1
H H8B 0.7954 0.8897 0.1927 0.143 Uiso calc R 1
H H8C 0.7270 0.7953 0.2251 0.143 Uiso calc R 1
C C7 0.3452(4) 0.8467(6) 0.01443(12) 0.0840(13) Uani d . 1
H H7A 0.4207 0.8733 0.0321 0.101 Uiso calc R 1
H H7B 0.3735 0.8809 -0.0094 0.101 Uiso calc R 1
C C6 -0.4550(4) 0.1959(6) 0.09749(12) 0.0955(14) Uani d . 1
H H6A -0.4454 0.0703 0.1011 0.143 Uiso calc R 1
H H6B -0.5098 0.2180 0.0754 0.143 Uiso calc R 1
H H6C -0.5004 0.2470 0.1175 0.143 Uiso calc R 1
C C5 0.3318(4) 1.4503(5) 0.21813(9) 0.0628(10) Uani d . 1
C C4 0.1942(4) 1.4927(5) 0.20706(9) 0.0663(10) Uani d . 1
H H4A 0.1455 1.5912 0.2147 0.080 Uiso calc R 1
B B 0.5065(4) 1.1986(6) 0.20735(10) 0.0595(11) Uani d . 1
C C3 -0.0018(4) 1.3661(5) 0.16650(10) 0.0809(12) Uani d . 1
H H3A -0.0504 1.4699 0.1740 0.121 Uiso calc R 1
H H3B -0.0498 1.2621 0.1741 0.121 Uiso calc R 1
H H3C 0.0015 1.3657 0.1405 0.121 Uiso calc R 1
C C2 -0.3184(4) 0.2748(5) 0.09514(12) 0.0856(13) Uani d . 1
H H2A -0.2714 0.2244 0.0749 0.103 Uiso calc R 1
H H2B -0.2618 0.2531 0.1173 0.103 Uiso calc R 1
C C1 0.3110(5) 0.6528(6) 0.01509(13) 0.1050(15) Uani d . 1
H H1A 0.3918 0.5853 0.0095 0.158 Uiso calc R 1
H H1B 0.2364 0.6281 -0.0026 0.158 Uiso calc R 1
H H1C 0.2829 0.6207 0.0388 0.158 Uiso calc R 1
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_publ_flag
C25 O6 C18 118.2(2) ?
C26 O5 C17 118.1(2) ?
C21 O4 C7 116.6(3) ?
C26 C27 C24 120.1(3) ?
C26 C27 H27A 119.9 ?
C24 C27 H27A 119.9 ?
O5 C26 C27 125.8(3) ?
O5 C26 C25 114.2(2) ?
C27 C26 C25 120.0(3) ?
C5 N2 C23 108.0(3) ?
C5 N2 B 126.9(3) ?
C23 N2 B 125.1(3) ?
C22 C25 O6 125.6(3) ?
C22 C25 C26 119.8(3) ?
O6 C25 C26 114.6(3) ?
C12 N1 C16 107.9(3) ?
C12 N1 B 126.2(3) ?
C16 N1 B 125.7(3) ?
C20 O2 C2 118.2(3) ?
C15 C24 C27 119.2(3) ?
C15 C24 C19 121.4(3) ?
C27 C24 C19 119.3(3) ?
C19 C23 N2 120.1(3) ?
C19 C23 C13 132.0(3) ?
N2 C23 C13 107.8(3) ?
C25 C22 C15 119.8(3) ?
C25 C22 H22A 120.1 ?
C15 C22 H22A 120.1 ?
O3 C21 O4 123.7(3) ?
O3 C21 C17 123.0(4) ?
O4 C21 C17 113.3(3) ?
O1 C20 O2 126.1(4) ?
O1 C20 C18 126.2(3) ?
O2 C20 C18 107.7(3) ?
C23 C19 C16 121.8(3) ?
C23 C19 C24 119.7(3) ?
C16 C19 C24 118.5(3) ?
O6 C18 C20 113.8(3) ?
O6 C18 H18A 108.8 ?
C20 C18 H18A 108.8 ?
O6 C18 H18B 108.8 ?
C20 C18 H18B 108.8 ?
H18A C18 H18B 107.7 ?
O5 C17 C21 114.8(3) ?
O5 C17 H17A 108.6 ?
C21 C17 H17A 108.6 ?
O5 C17 H17B 108.6 ?
C21 C17 H17B 108.6 ?
H17A C17 H17B 107.5 ?
C19 C16 N1 119.4(3) ?
C19 C16 C14 132.9(3) ?
N1 C16 C14 107.7(3) ?
C24 C15 C22 121.0(3) ?
C24 C15 H15A 119.5 ?
C22 C15 H15A 119.5 ?
C11 C14 C16 106.4(3) ?
C11 C14 C10 124.1(4) ?
C16 C14 C10 129.5(3) ?
C4 C13 C23 105.9(3) ?
C4 C13 C3 124.6(3) ?
C23 C13 C3 129.5(3) ?
N1 C12 C11 109.3(3) ?
N1 C12 C8 123.5(4) ?
C11 C12 C8 127.2(4) ?
C14 C11 C12 108.7(3) ?
C14 C11 H11A 125.7 ?
C12 C11 H11A 125.7 ?
C14 C10 H10A 109.5 ?
C14 C10 H10B 109.5 ?
H10A C10 H10B 109.5 ?
C14 C10 H10C 109.5 ?
H10A C10 H10C 109.5 ?
H10B C10 H10C 109.5 ?
C5 C9 H9A 109.5 ?
C5 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
C5 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
C12 C8 H8A 109.5 ?
C12 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
C12 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
O4 C7 C1 107.1(3) ?
O4 C7 H7A 110.3 ?
C1 C7 H7A 110.3 ?
O4 C7 H7B 110.3 ?
C1 C7 H7B 110.3 ?
H7A C7 H7B 108.6 ?
C2 C6 H6A 109.5 ?
C2 C6 H6B 109.5 ?
H6A C6 H6B 109.5 ?
C2 C6 H6C 109.5 ?
H6A C6 H6C 109.5 ?
H6B C6 H6C 109.5 ?
N2 C5 C4 108.9(3) ?
N2 C5 C9 124.1(3) ?
C4 C5 C9 127.0(4) ?
C13 C4 C5 109.4(3) ?
C13 C4 H4A 125.3 ?
C5 C4 H4A 125.3 ?
F1 B F2 108.9(3) n
F1 B N1 110.3(3) n
F2 B N1 110.7(3) n
F1 B N2 110.2(3) n
F2 B N2 109.6(3) n
N1 B N2 107.2(3) n
C13 C3 H3A 109.5 ?
C13 C3 H3B 109.5 ?
H3A C3 H3B 109.5 ?
C13 C3 H3C 109.5 ?
H3A C3 H3C 109.5 ?
H3B C3 H3C 109.5 ?
C6 C2 O2 106.9(3) ?
C6 C2 H2A 110.3 ?
O2 C2 H2A 110.3 ?
C6 C2 H2B 110.3 ?
O2 C2 H2B 110.3 ?
H2A C2 H2B 108.6 ?
C7 C1 H1A 109.5 ?
C7 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
C7 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
B N1 1.533(5) y
B N2 1.537(5) y
B F1 1.382(4) ?
B F2 1.384(4) ?
O6 C25 1.377(3) ?
O6 C18 1.399(3) ?
O5 C26 1.373(3) ?
O5 C17 1.413(3) ?
O4 C21 1.328(4) ?
O4 C7 1.448(4) ?
C27 C26 1.377(4) ?
C27 C24 1.394(4) ?
C27 H27A 0.9300 ?
O3 C21 1.206(4) ?
C26 C25 1.389(4) ?
N2 C5 1.346(4) ?
N2 C23 1.402(4) ?
C25 C22 1.373(4) ?
N1 C12 1.345(4) ?
N1 C16 1.404(4) ?
O2 C20 1.323(4) ?
O2 C2 1.461(4) ?
C24 C15 1.365(4) ?
C24 C19 1.496(4) ?
O1 C20 1.180(4) ?
C23 C19 1.393(4) ?
C23 C13 1.432(4) ?
C22 C15 1.386(4) ?
C22 H22A 0.9300 ?
C21 C17 1.485(4) ?
C20 C18 1.508(5) ?
C19 C16 1.395(4) ?
C18 H18A 0.9700 ?
C18 H18B 0.9700 ?
C17 H17A 0.9700 ?
C17 H17B 0.9700 ?
C16 C14 1.415(5) ?
C15 H15A 0.9300 ?
C14 C11 1.377(4) ?
C14 C10 1.506(4) ?
C13 C4 1.366(5) ?
C13 C3 1.486(4) ?
C12 C11 1.392(5) ?
C12 C8 1.494(4) ?
C11 H11A 0.9300 ?
C10 H10A 0.9600 ?
C10 H10B 0.9600 ?
C10 H10C 0.9600 ?
C9 C5 1.487(5) ?
C9 H9A 0.9600 ?
C9 H9B 0.9600 ?
C9 H9C 0.9600 ?
C8 H8A 0.9600 ?
C8 H8B 0.9600 ?
C8 H8C 0.9600 ?
C7 C1 1.499(5) ?
C7 H7A 0.9700 ?
C7 H7B 0.9700 ?
C6 C2 1.448(5) ?
C6 H6A 0.9600 ?
C6 H6B 0.9600 ?
C6 H6C 0.9600 ?
C5 C4 1.398(5) ?
C4 H4A 0.9300 ?
C3 H3A 0.9600 ?
C3 H3B 0.9600 ?
C3 H3C 0.9600 ?
C2 H2A 0.9700 ?
C2 H2B 0.9700 ?
C1 H1A 0.9600 ?
C1 H1B 0.9600 ?
C1 H1C 0.9600 ?
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_publ_flag
C17 O5 C26 C27 6.0(4) ?
C17 O5 C26 C25 -174.1(3) ?
C24 C27 C26 O5 -179.7(3) ?
C24 C27 C26 C25 0.5(5) ?
C18 O6 C25 C22 2.3(5) ?
C18 O6 C25 C26 -177.8(3) ?
O5 C26 C25 C22 -178.9(3) ?
C27 C26 C25 C22 0.9(5) ?
O5 C26 C25 O6 1.1(4) ?
C27 C26 C25 O6 -179.0(3) ?
C26 C27 C24 C15 -1.5(5) ?
C26 C27 C24 C19 177.6(3) ?
C5 N2 C23 C19 -177.7(3) ?
B N2 C23 C19 1.5(5) ?
C5 N2 C23 C13 -0.7(4) ?
B N2 C23 C13 178.5(3) ?
O6 C25 C22 C15 178.6(3) ?
C26 C25 C22 C15 -1.3(5) ?
C7 O4 C21 O3 -3.2(5) ?
C7 O4 C21 C17 175.8(3) ?
C2 O2 C20 O1 -0.6(5) ?
C2 O2 C20 C18 178.2(3) ?
N2 C23 C19 C16 3.5(5) ?
C13 C23 C19 C16 -172.7(3) ?
N2 C23 C19 C24 -178.3(3) ?
C13 C23 C19 C24 5.5(5) ?
C15 C24 C19 C23 -98.2(4) ?
C27 C24 C19 C23 82.7(4) ?
C15 C24 C19 C16 80.1(4) ?
C27 C24 C19 C16 -99.0(3) ?
C25 O6 C18 C20 -73.6(4) ?
O1 C20 C18 O6 -6.4(5) ?
O2 C20 C18 O6 174.9(3) ?
C26 O5 C17 C21 69.4(4) ?
O3 C21 C17 O5 -167.7(3) ?
O4 C21 C17 O5 13.3(4) ?
C23 C19 C16 N1 -1.3(4) ?
C24 C19 C16 N1 -179.5(3) ?
C23 C19 C16 C14 179.4(3) ?
C24 C19 C16 C14 1.2(5) ?
C12 N1 C16 C19 179.2(3) ?
B N1 C16 C19 -6.1(5) ?
C12 N1 C16 C14 -1.3(3) ?
B N1 C16 C14 173.3(3) ?
C27 C24 C15 C22 1.1(5) ?
C19 C24 C15 C22 -178.0(3) ?
C25 C22 C15 C24 0.3(5) ?
C19 C16 C14 C11 -179.7(3) ?
N1 C16 C14 C11 0.9(3) ?
C19 C16 C14 C10 1.6(6) ?
N1 C16 C14 C10 -177.7(3) ?
C19 C23 C13 C4 176.6(3) ?
N2 C23 C13 C4 0.0(4) ?
C19 C23 C13 C3 -1.2(6) ?
N2 C23 C13 C3 -177.7(3) ?
C16 N1 C12 C11 1.2(4) ?
B N1 C12 C11 -173.4(3) ?
C16 N1 C12 C8 -179.6(3) ?
B N1 C12 C8 5.7(5) ?
C16 C14 C11 C12 -0.2(4) ?
C10 C14 C11 C12 178.5(3) ?
N1 C12 C11 C14 -0.6(4) ?
C8 C12 C11 C14 -179.7(3) ?
C21 O4 C7 C1 -174.3(3) ?
C23 N2 C5 C4 1.1(4) ?
B N2 C5 C4 -178.1(3) ?
C23 N2 C5 C9 180.0(3) ?
B N2 C5 C9 0.8(5) ?
C23 C13 C4 C5 0.6(4) ?
C3 C13 C4 C5 178.5(3) ?
N2 C5 C4 C13 -1.1(4) ?
C9 C5 C4 C13 -180.0(3) ?
C12 N1 B F1 63.3(4) n
C16 N1 B F1 -110.3(3) n
C12 N1 B F2 -57.2(4) n
C16 N1 B F2 129.1(3) n
C12 N1 B N2 -176.7(3) n
C16 N1 B N2 9.6(4) n
C5 N2 B F1 -68.2(4) n
C23 N2 B F1 112.8(4) n
C5 N2 B F2 51.7(5) n
C23 N2 B F2 -127.4(3) n
C5 N2 B N1 171.8(3) n
C23 N2 B N1 -7.2(4) n
C20 O2 C2 C6 -162.9(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21124182
2 PubChem 139072468
