#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:08:07 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717863.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_7717863
loop_
_publ_author_name
'Muhammed Munthasir, Akkarakkaran Thayyil'
'Jena, Satyam'
'Thilagar, Pakkirisamy'
_publ_section_title
;
 Transforming delayed fluorescence into blue-shifted phosphorescence in
 aminoboranes via oxygen-to-sulfur substitution on the donor amine.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4577
_journal_page_last               4588
_journal_paper_doi               10.1039/d4dt03200d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C28 H26 B N O'
_chemical_formula_weight         403.31
_chemical_name_systematic
10-(bis(2,6-dimethylphenyl)boraneyl)-10H-phenoxazine
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                101.6820(10)
_cell_angle_beta                 103.8100(10)
_cell_angle_gamma                104.2210(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6034(2)
_cell_length_b                   10.4382(3)
_cell_length_c                   12.1561(3)
_cell_measurement_reflns_used    6646
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.6
_cell_measurement_theta_min      1.8
_cell_volume                     1102.05(5)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22883
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.577
_diffrn_reflns_theta_min         1.796
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0706
_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
'w=1/[σ²(Fo²)+(0.1053P)²+0.1900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5131
_reflns_number_total             6646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03200d2.cif
_cod_data_source_block           BNO
_cod_depositor_comments          'Adding full bibliography for 7717863.cif.'
_cod_database_code               7717863
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C13 C 0.4222(3) 0.1683(2) 0.49229(16) 0.0729(5) Uani 1 1 d . . . . .
H13A H 0.496042 0.236714 0.476427 0.109 Uiso 1 1 calc R U . . .
H13B H 0.368055 0.212363 0.536455 0.109 Uiso 1 1 calc R U . . .
H13C H 0.471803 0.117493 0.537078 0.109 Uiso 1 1 calc R U . . .
O1 O 0.50501(12) 0.59397(10) 0.24095(10) 0.0491(3) Uani 1 1 d . . . . .
C10 C 0.92555(18) 0.1993(2) 0.40673(19) 0.0638(5) Uani 1 1 d . . . . .
H10 H 1.024017 0.199592 0.437866 0.077 Uiso 1 1 calc R U . . .
C9 C 0.82297(19) 0.0873(2) 0.32029(17) 0.0576(4) Uani 1 1 d . . . . .
H9 H 0.852905 0.011690 0.293200 0.069 Uiso 1 1 calc R U . . .
C8 C 0.67499(17) 0.08460(15) 0.27241(13) 0.0439(3) Uani 1 1 d . . . . .
C7 C 0.63001(14) 0.20089(13) 0.30877(11) 0.0357(3) Uani 1 1 d . . . . .
B1 B 0.46202(15) 0.20336(14) 0.25963(12) 0.0336(3) Uani 1 1 d . . . . .
N1 N 0.43868(11) 0.31169(10) 0.20871(9) 0.0340(2) Uani 1 1 d . . . . .
C17 C 0.54652(13) 0.38265(12) 0.16082(11) 0.0347(2) Uani 1 1 d . . . . .
C18 C 0.61666(15) 0.31407(14) 0.09205(12) 0.0396(3) Uani 1 1 d . . . . .
H18 H 0.594461 0.219137 0.076865 0.048 Uiso 1 1 calc R U . . .
C19 C 0.71926(16) 0.38557(17) 0.04589(13) 0.0478(3) Uani 1 1 d . . . . .
H19 H 0.766589 0.338698 0.000885 0.057 Uiso 1 1 calc R U . . .
C20 C 0.75150(17) 0.52589(17) 0.06639(15) 0.0517(4) Uani 1 1 d . . . . .
H20 H 0.821580 0.573702 0.036120 0.062 Uiso 1 1 calc R U . . .
C4 C 0.0935(2) -0.12599(17) 0.2802(2) 0.0662(5) Uani 1 1 d . . . . .
H4 H 0.016328 -0.197027 0.284334 0.079 Uiso 1 1 calc R U . . .
C3 C 0.10392(18) -0.11115(16) 0.17284(19) 0.0584(4) Uani 1 1 d . . . . .
H3 H 0.033979 -0.173212 0.104341 0.070 Uiso 1 1 calc R U . . .
C2 C 0.21762(15) -0.00455(14) 0.16453(14) 0.0449(3) Uani 1 1 d . . . . .
C14 C 0.2193(2) 0.0061(2) 0.04314(15) 0.0607(4) Uani 1 1 d . . . . .
H14A H 0.302576 0.083254 0.049603 0.091 Uiso 1 1 calc R U . . .
H14B H 0.229769 -0.076649 -0.000601 0.091 Uiso 1 1 calc R U . . .
H14C H 0.126691 0.018623 0.003036 0.091 Uiso 1 1 calc R U . . .
C1 C 0.32541(14) 0.08909(13) 0.26848(12) 0.0380(3) Uani 1 1 d . . . . .
C5 C 0.1976(2) -0.03547(19) 0.38191(19) 0.0630(5) Uani 1 1 d . . . . .
H5 H 0.190047 -0.046199 0.454585 0.076 Uiso 1 1 calc R U . . .
C11 C 0.88178(16) 0.31043(18) 0.44664(16) 0.0550(4) Uani 1 1 d . . . . .
H11 H 0.950259 0.384369 0.507722 0.066 Uiso 1 1 calc R U . . .
C12 C 0.73667(15) 0.31578(14) 0.39796(12) 0.0417(3) Uani 1 1 d . . . . .
C16 C 0.70168(19) 0.44508(16) 0.44527(15) 0.0544(4) Uani 1 1 d . . . . .
H16A H 0.599278 0.436126 0.405051 0.082 Uiso 1 1 calc R U . . .
H16B H 0.714962 0.459606 0.528151 0.082 Uiso 1 1 calc R U . . .
H16C H 0.768476 0.521972 0.432782 0.082 Uiso 1 1 calc R U . . .
C15 C 0.5675(2) -0.04349(17) 0.18170(17) 0.0616(4) Uani 1 1 d . . . . .
H15A H 0.470213 -0.031112 0.156496 0.092 Uiso 1 1 calc R U . . .
H15B H 0.604333 -0.061656 0.115236 0.092 Uiso 1 1 calc R U . . .
H15C H 0.559062 -0.119656 0.215331 0.092 Uiso 1 1 calc R U . . .
C21 C 0.68019(16) 0.59564(15) 0.13164(15) 0.0495(3) Uani 1 1 d . . . . .
H21 H 0.700755 0.690236 0.144710 0.059 Uiso 1 1 calc R U . . .
C22 C 0.57757(14) 0.52350(13) 0.17759(12) 0.0394(3) Uani 1 1 d . . . . .
C23 C 0.36103(15) 0.51709(14) 0.23170(12) 0.0411(3) Uani 1 1 d . . . . .
C24 C 0.25821(19) 0.58785(16) 0.24216(14) 0.0498(3) Uani 1 1 d . . . . .
H24 H 0.287172 0.682866 0.255587 0.060 Uiso 1 1 calc R U . . .
C25 C 0.11293(19) 0.51652(18) 0.23254(15) 0.0543(4) Uani 1 1 d . . . . .
H25 H 0.043222 0.563318 0.239504 0.065 Uiso 1 1 calc R U . . .
C26 C 0.07065(17) 0.37586(18) 0.21260(15) 0.0528(4) Uani 1 1 d . . . . .
H26 H -0.027836 0.328024 0.205860 0.063 Uiso 1 1 calc R U . . .
C27 C 0.17368(16) 0.30483(16) 0.20249(14) 0.0458(3) Uani 1 1 d . . . . .
H27 H 0.143490 0.209751 0.188550 0.055 Uiso 1 1 calc R U . . .
C28 C 0.32195(14) 0.37471(13) 0.21302(11) 0.0367(3) Uani 1 1 d . . . . .
C6 C 0.31416(17) 0.07197(15) 0.37804(14) 0.0471(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'
O O 0.0106 0.0060 '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'
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
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 O1 C23 114.05(10) . . ?
C11 C10 C9 119.45(14) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C9 C8 121.26(15) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C8 C7 119.93(15) . . ?
C9 C8 C15 118.33(14) . . ?
C7 C8 C15 121.74(13) . . ?
C8 C7 C12 118.25(12) . . ?
C8 C7 B1 122.41(12) . . ?
C12 C7 B1 119.20(11) . . ?
N1 B1 C1 121.48(11) . . ?
N1 B1 C7 118.29(10) . . ?
C1 B1 C7 120.22(10) . . ?
C17 N1 B1 121.37(10) . . ?
C17 N1 C28 111.88(9) . . ?
B1 N1 C28 126.22(10) . . ?
C22 C17 C18 118.10(12) . . ?
C22 C17 N1 119.74(11) . . ?
C18 C17 N1 122.08(11) . . ?
C19 C18 C17 120.67(13) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.21(14) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.16(13) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C3 C4 C5 119.80(14) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C3 C2 121.06(16) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C2 C1 119.67(15) . . ?
C3 C2 C14 117.73(15) . . ?
C1 C2 C14 122.60(13) . . ?
C2 C14 H14A 109.5 . . ?
C2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C1 C2 118.67(12) . . ?
C6 C1 B1 121.27(12) . . ?
C2 C1 B1 119.90(12) . . ?
C4 C5 C6 121.21(17) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C10 C11 C12 121.65(16) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 119.33(14) . . ?
C11 C12 C16 117.42(14) . . ?
C7 C12 C16 123.24(12) . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C21 C22 119.36(14) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
O1 C22 C21 118.84(12) . . ?
O1 C22 C17 119.71(12) . . ?
C21 C22 C17 121.45(13) . . ?
O1 C23 C24 116.94(13) . . ?
O1 C23 C28 121.28(12) . . ?
C24 C23 C28 121.79(13) . . ?
C25 C24 C23 119.47(14) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.02(13) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.58(14) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 120.58(14) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 117.55(12) . . ?
C27 C28 N1 124.93(12) . . ?
C23 C28 N1 117.50(11) . . ?
C5 C6 C1 119.57(15) . . ?
C5 C6 C13 118.46(15) . . ?
C1 C6 C13 121.95(13) . . ?
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
C13 C6 1.500(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O1 C22 1.3778(17) . ?
O1 C23 1.3830(17) . ?
C10 C11 1.366(3) . ?
C10 C9 1.373(3) . ?
C10 H10 0.9300 . ?
C9 C8 1.392(2) . ?
C9 H9 0.9300 . ?
C8 C7 1.4096(18) . ?
C8 C15 1.500(2) . ?
C7 C12 1.4151(18) . ?
C7 B1 1.5895(18) . ?
B1 N1 1.4331(17) . ?
B1 C1 1.5831(18) . ?
N1 C17 1.4302(15) . ?
N1 C28 1.4382(15) . ?
C17 C22 1.3879(18) . ?
C17 C18 1.3887(18) . ?
C18 C19 1.3838(19) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(2) . ?
C20 H20 0.9300 . ?
C4 C3 1.368(3) . ?
C4 C5 1.376(3) . ?
C4 H4 0.9300 . ?
C3 C2 1.394(2) . ?
C3 H3 0.9300 . ?
C2 C1 1.4148(19) . ?
C2 C14 1.506(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C1 C6 1.405(2) . ?
C5 C6 1.394(2) . ?
C5 H5 0.9300 . ?
C11 C12 1.398(2) . ?
C11 H11 0.9300 . ?
C12 C16 1.505(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C21 C22 1.3851(19) . ?
C21 H21 0.9300 . ?
C23 C24 1.3845(19) . ?
C23 C28 1.3963(18) . ?
C24 C25 1.375(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.388(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.3931(19) . ?
C27 H27 0.9300 . ?
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
C11 C10 C9 C8 0.0(2) . . . . ?
C10 C9 C8 C7 2.9(2) . . . . ?
C10 C9 C8 C15 -177.60(15) . . . . ?
C9 C8 C7 C12 -2.87(19) . . . . ?
C15 C8 C7 C12 177.67(13) . . . . ?
C9 C8 C7 B1 -178.65(12) . . . . ?
C15 C8 C7 B1 1.9(2) . . . . ?
C8 C7 B1 N1 -125.88(13) . . . . ?
C12 C7 B1 N1 58.37(16) . . . . ?
C8 C7 B1 C1 54.68(17) . . . . ?
C12 C7 B1 C1 -121.06(13) . . . . ?
C1 B1 N1 C17 -156.58(11) . . . . ?
C7 B1 N1 C17 23.99(17) . . . . ?
C1 B1 N1 C28 32.48(18) . . . . ?
C7 B1 N1 C28 -146.95(12) . . . . ?
B1 N1 C17 C22 -141.04(12) . . . . ?
C28 N1 C17 C22 31.09(15) . . . . ?
B1 N1 C17 C18 42.40(17) . . . . ?
C28 N1 C17 C18 -145.47(12) . . . . ?
C22 C17 C18 C19 2.64(19) . . . . ?
N1 C17 C18 C19 179.26(12) . . . . ?
C17 C18 C19 C20 -0.9(2) . . . . ?
C18 C19 C20 C21 -0.9(2) . . . . ?
C5 C4 C3 C2 -0.7(3) . . . . ?
C4 C3 C2 C1 0.8(2) . . . . ?
C4 C3 C2 C14 -178.84(16) . . . . ?
C3 C2 C1 C6 -0.2(2) . . . . ?
C14 C2 C1 C6 179.37(14) . . . . ?
C3 C2 C1 B1 175.30(13) . . . . ?
C14 C2 C1 B1 -5.1(2) . . . . ?
N1 B1 C1 C6 -118.87(14) . . . . ?
C7 B1 C1 C6 60.55(17) . . . . ?
N1 B1 C1 C2 65.71(17) . . . . ?
C7 B1 C1 C2 -114.88(14) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C9 C10 C11 C12 -3.0(2) . . . . ?
C10 C11 C12 C7 2.9(2) . . . . ?
C10 C11 C12 C16 -177.80(14) . . . . ?
C8 C7 C12 C11 0.04(19) . . . . ?
B1 C7 C12 C11 175.96(12) . . . . ?
C8 C7 C12 C16 -179.21(13) . . . . ?
B1 C7 C12 C16 -3.29(19) . . . . ?
C19 C20 C21 C22 0.9(2) . . . . ?
C23 O1 C22 C21 148.67(13) . . . . ?
C23 O1 C22 C17 -31.16(17) . . . . ?
C20 C21 C22 O1 -178.88(13) . . . . ?
C20 C21 C22 C17 1.0(2) . . . . ?
C18 C17 C22 O1 177.15(12) . . . . ?
N1 C17 C22 O1 0.46(18) . . . . ?
C18 C17 C22 C21 -2.68(19) . . . . ?
N1 C17 C22 C21 -179.38(12) . . . . ?
C22 O1 C23 C24 -150.41(13) . . . . ?
C22 O1 C23 C28 29.78(18) . . . . ?
O1 C23 C24 C25 179.37(13) . . . . ?
C28 C23 C24 C25 -0.8(2) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C28 0.4(2) . . . . ?
C26 C27 C28 C23 -1.2(2) . . . . ?
C26 C27 C28 N1 177.37(13) . . . . ?
O1 C23 C28 C27 -178.79(13) . . . . ?
C24 C23 C28 C27 1.4(2) . . . . ?
O1 C23 C28 N1 2.55(19) . . . . ?
C24 C23 C28 N1 -177.25(12) . . . . ?
C17 N1 C28 C27 149.31(13) . . . . ?
B1 N1 C28 C27 -39.0(2) . . . . ?
C17 N1 C28 C23 -32.14(15) . . . . ?
B1 N1 C28 C23 139.53(13) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C4 C5 C6 C13 179.00(18) . . . . ?
C2 C1 C6 C5 -0.4(2) . . . . ?
B1 C1 C6 C5 -175.83(14) . . . . ?
C2 C1 C6 C13 -178.87(16) . . . . ?
B1 C1 C6 C13 5.6(2) . . . . ?
