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#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/56/7115622.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_7115622
loop_
_publ_author_name
'Akinobu Matsumoto'
'Mitsuharu Suzuki'
'Daiki Kuzuhara'
'Junpei Yuasa'
'Tsuyoshi Kawai'
'Naoki Aratani'
_publ_section_title
;
 A kinetically protected pyrene: molecular design, bright blue emission in
 the crystalline state and aromaticity relocation in its dicationic
 species
;
_journal_name_full               Chem.Commun.
_journal_page_first              10956
_journal_paper_doi               10.1039/C4cc03645J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C40 H54 B4 O8'
_chemical_formula_sum            'C40 H54 B4 O8'
_chemical_formula_weight         706.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 109.6730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2939(4)
_cell_length_b                   10.7476(4)
_cell_length_c                   15.7067(5)
_cell_measurement_reflns_used    20644
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      3.19
_cell_volume                     1954.19(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS 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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26936
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.9842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0742
_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)+(0.1600P)²+0.4623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                2899
_reflns_number_total             3550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03645j2.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1954.19(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7115622
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.83108(14) 0.41995(15) 0.37895(12) 0.0438(5) Uani 1 1 d . . .
O2 O 0.68868(16) 0.40153(16) 0.44061(12) 0.0489(5) Uani 1 1 d . . .
O3 O 0.64580(13) 0.08743(13) 0.64543(10) 0.0348(4) Uani 1 1 d . . .
O4 O 0.71312(13) -0.11158(13) 0.65473(10) 0.0345(4) Uani 1 1 d . . .
C1 C 0.99431(17) 0.20447(19) 0.41688(13) 0.0311(5) Uani 1 1 d . . .
H1 H 0.9775 0.2850 0.3909 0.037 Uiso 1 1 calc R . .
C2 C 0.92530(16) 0.15523(18) 0.46651(12) 0.0267(5) Uani 1 1 d . A .
C3 C 0.83138(17) 0.22253(18) 0.47693(12) 0.0284(5) Uani 1 1 d . . .
C4 C 0.77013(16) 0.16859(18) 0.52782(12) 0.0282(5) Uani 1 1 d . A .
H4 H 0.7080 0.2143 0.5356 0.034 Uiso 1 1 calc R . .
C5 C 0.79479(16) 0.05147(18) 0.56791(12) 0.0285(5) Uani 1 1 d . . .
C6 C 0.88695(16) -0.01746(18) 0.55621(12) 0.0260(5) Uani 1 1 d . A .
C7 C 0.95325(15) 0.03458(17) 0.50554(12) 0.0260(5) Uani 1 1 d . . .
C8 C 0.91732(17) -0.13919(18) 0.59389(13) 0.0305(5) Uani 1 1 d . . .
H8 H 0.8739 -0.1751 0.6275 0.037 Uiso 1 1 calc R A .
C9A C 0.7479(4) 0.5162(3) 0.3368(3) 0.0409(8) Uani 0.841(6) 1 d PD A 1
C11A C 0.8071(3) 0.6339(3) 0.3279(3) 0.0591(11) Uani 0.841(6) 1 d P A 1
H11D H 0.7494 0.6993 0.3034 0.071 Uiso 0.841(6) 1 calc PR A 1
H11E H 0.8512 0.6206 0.2870 0.071 Uiso 0.841(6) 1 calc PR A 1
H11F H 0.8598 0.6593 0.3875 0.071 Uiso 0.841(6) 1 calc PR A 1
C12A C 0.6808(3) 0.4611(3) 0.24415(19) 0.0567(10) Uani 0.841(6) 1 d P A 1
H12D H 0.6392 0.3866 0.2520 0.068 Uiso 0.841(6) 1 calc PR A 1
H12E H 0.7349 0.4386 0.2129 0.068 Uiso 0.841(6) 1 calc PR A 1
H12F H 0.6255 0.5227 0.2082 0.068 Uiso 0.841(6) 1 calc PR A 1
C9B C 0.7762(16) 0.550(3) 0.3587(12) 0.073(11) Uiso 0.159(6) 1 d PD A 2
C11B C 0.8889(13) 0.6146(14) 0.4094(11) 0.049(5) Uani 0.159(6) 1 d PD A 2
H11A H 0.8727 0.6986 0.4264 0.058 Uiso 0.159(6) 1 calc PR A 2
H11B H 0.9366 0.6201 0.3706 0.058 Uiso 0.159(6) 1 calc PR A 2
H11C H 0.9302 0.5672 0.4640 0.058 Uiso 0.159(6) 1 calc PR A 2
C12B C 0.7431(13) 0.5793(14) 0.2594(9) 0.040(4) Uani 0.159(6) 1 d PD A 2
H12A H 0.8130 0.5952 0.2443 0.048 Uiso 0.159(6) 1 calc PR A 2
H12B H 0.6936 0.6533 0.2454 0.048 Uiso 0.159(6) 1 calc PR A 2
H12C H 0.7011 0.5087 0.2238 0.048 Uiso 0.159(6) 1 calc PR A 2
C10 C 0.67444(19) 0.5257(2) 0.39935(15) 0.0385(5) Uani 1 1 d D A .
C13 C 0.7199(3) 0.6162(3) 0.4765(2) 0.0636(8) Uani 1 1 d . . .
H13A H 0.6809 0.6022 0.5207 0.076 Uiso 1 1 calc R A .
H13B H 0.7052 0.7014 0.4533 0.076 Uiso 1 1 calc R . .
H13C H 0.8032 0.6037 0.5055 0.076 Uiso 1 1 calc R . .
C14 C 0.5480(2) 0.5450(3) 0.3507(2) 0.0623(8) Uani 1 1 d . . .
H14A H 0.5070 0.5451 0.3945 0.075 Uiso 1 1 calc R A .
H14B H 0.5182 0.4776 0.3070 0.075 Uiso 1 1 calc R . .
H14C H 0.5361 0.6249 0.3189 0.075 Uiso 1 1 calc R . .
C15 C 0.57464(18) 0.0149(2) 0.68541(14) 0.0331(5) Uani 1 1 d . . .
C16 C 0.6485(2) -0.1051(2) 0.71708(15) 0.0367(5) Uani 1 1 d . . .
C17 C 0.4614(2) -0.0103(3) 0.61056(16) 0.0468(6) Uani 1 1 d . . .
H17A H 0.4268 0.0687 0.5835 0.056 Uiso 1 1 calc R . .
H17B H 0.4086 -0.0534 0.6355 0.056 Uiso 1 1 calc R . .
H17C H 0.4755 -0.0625 0.5641 0.056 Uiso 1 1 calc R . .
C18 C 0.5563(2) 0.0908(2) 0.76070(16) 0.0448(6) Uani 1 1 d . . .
H18A H 0.5160 0.0401 0.7926 0.054 Uiso 1 1 calc R . .
H18B H 0.5098 0.1644 0.7350 0.054 Uiso 1 1 calc R . .
H18C H 0.6313 0.1170 0.8032 0.054 Uiso 1 1 calc R . .
C19 C 0.5820(2) -0.2245(2) 0.71209(18) 0.0468(6) Uani 1 1 d . . .
H19A H 0.5301 -0.2376 0.6499 0.056 Uiso 1 1 calc R . .
H19B H 0.5365 -0.2191 0.7526 0.056 Uiso 1 1 calc R . .
H19C H 0.6361 -0.2943 0.7305 0.056 Uiso 1 1 calc R . .
C20 C 0.7392(2) -0.0911(2) 0.81117(16) 0.0467(6) Uani 1 1 d . . .
H20A H 0.7825 -0.0138 0.8139 0.056 Uiso 1 1 calc R . .
H20B H 0.7924 -0.1620 0.8233 0.056 Uiso 1 1 calc R . .
H20C H 0.7008 -0.0887 0.8567 0.056 Uiso 1 1 calc R . .
B1 B 0.7872(2) 0.3512(2) 0.43248(15) 0.0317(5) Uani 1 1 d . A .
B2 B 0.71797(19) 0.0057(2) 0.62331(15) 0.0298(5) Uani 1 1 d . A .
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'
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
B1 O1 C9A 107.73(19) . .
B1 O1 C9B 112.6(6) . .
C9A O1 C9B 20.5(7) . .
B1 O2 C10 107.18(18) . .
B2 O3 C15 107.35(16) . .
B2 O4 C16 107.44(16) . .
C8 C1 C2 121.65(18) 3_756 .
C8 C1 H1 119.2 3_756 .
C2 C1 H1 119.2 . .
C3 C2 C7 120.13(18) . .
C3 C2 C1 121.92(18) . .
C7 C2 C1 117.94(17) . .
C4 C3 C2 118.14(18) . .
C4 C3 B1 116.78(18) . .
C2 C3 B1 125.03(18) . .
C5 C4 C3 123.81(18) . .
C5 C4 H4 118.1 . .
C3 C4 H4 118.1 . .
C4 C5 C6 118.38(18) . .
C4 C5 B2 117.08(18) . .
C6 C5 B2 124.54(18) . .
C5 C6 C7 119.87(17) . .
C5 C6 C8 122.18(18) . .
C7 C6 C8 117.95(17) . .
C2 C7 C7 120.6(2) . 3_756
C2 C7 C6 119.64(17) . .
C7 C7 C6 119.8(2) 3_756 .
C1 C8 C6 122.09(18) 3_756 .
C1 C8 H8 119.0 3_756 .
C6 C8 H8 119.0 . .
O1 C9A C11A 110.9(3) . .
O1 C9A C12A 103.3(3) . .
C11A C9A C12A 111.3(3) . .
O1 C9A C10 103.3(2) . .
C11A C9A C10 114.4(3) . .
C12A C9A C10 112.8(3) . .
C12B C9B C11B 109.1(14) . .
C12B C9B C10 118.1(14) . .
C11B C9B C10 124.2(15) . .
C12B C9B O1 110.7(17) . .
C11B C9B O1 92.8(14) . .
C10 C9B O1 96.8(13) . .
C9B C11B H11A 109.5 . .
C9B C11B H11B 109.5 . .
H11A C11B H11B 109.5 . .
C9B C11B H11C 109.5 . .
H11A C11B H11C 109.5 . .
H11B C11B H11C 109.5 . .
C9B C12B H12A 109.5 . .
C9B C12B H12B 109.5 . .
H12A C12B H12B 109.5 . .
C9B C12B H12C 109.5 . .
H12A C12B H12C 109.5 . .
H12B C12B H12C 109.5 . .
O2 C10 C14 107.5(2) . .
O2 C10 C13 106.0(2) . .
C14 C10 C13 111.2(2) . .
O2 C10 C9A 102.27(18) . .
C14 C10 C9A 114.4(2) . .
C13 C10 C9A 114.5(3) . .
O2 C10 C9B 109.2(11) . .
C14 C10 C9B 126.1(8) . .
C13 C10 C9B 95.0(8) . .
C9A C10 C9B 19.5(8) . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O3 C15 C17 106.77(16) . .
O3 C15 C18 108.39(18) . .
C17 C15 C18 111.29(19) . .
O3 C15 C16 102.12(16) . .
C17 C15 C16 112.62(19) . .
C18 C15 C16 114.84(18) . .
O4 C16 C19 109.45(18) . .
O4 C16 C20 105.59(18) . .
C19 C16 C20 109.84(19) . .
O4 C16 C15 102.49(15) . .
C19 C16 C15 116.1(2) . .
C20 C16 C15 112.61(19) . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C16 C20 H20A 109.5 . .
C16 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C16 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O1 B1 O2 112.92(19) . .
O1 B1 C3 127.40(19) . .
O2 B1 C3 119.53(19) . .
O4 B2 O3 112.91(18) . .
O4 B2 C5 126.96(19) . .
O3 B2 C5 120.13(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 B1 1.360(3) .
O1 C9A 1.449(3) .
O1 C9B 1.54(3) .
O2 B1 1.372(3) .
O2 C10 1.468(3) .
O3 B2 1.374(3) .
O3 C15 1.462(2) .
O4 B2 1.362(3) .
O4 C16 1.456(2) .
C1 C8 1.351(3) 3_756
C1 C2 1.433(3) .
C1 H1 0.9500 .
C2 C3 1.418(3) .
C2 C7 1.426(3) .
C3 C4 1.395(3) .
C3 B1 1.561(3) .
C4 C5 1.394(3) .
C4 H4 0.9500 .
C5 C6 1.417(3) .
C5 B2 1.564(3) .
C6 C7 1.431(3) .
C6 C8 1.433(3) .
C7 C7 1.428(4) 3_756
C8 C1 1.351(3) 3_756
C8 H8 0.9500 .
C9A C11A 1.490(5) .
C9A C12A 1.530(6) .
C9A C10 1.545(4) .
C11A H11D 0.9800 .
C11A H11E 0.9800 .
C11A H11F 0.9800 .
C12A H12D 0.9800 .
C12A H12E 0.9800 .
C12A H12F 0.9800 .
C9B C12B 1.507(17) .
C9B C11B 1.516(17) .
C9B C10 1.606(16) .
C11B H11A 0.9800 .
C11B H11B 0.9800 .
C11B H11C 0.9800 .
C12B H12A 0.9800 .
C12B H12B 0.9800 .
C12B H12C 0.9800 .
C10 C14 1.498(4) .
C10 C13 1.507(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C17 1.514(3) .
C15 C18 1.515(3) .
C15 C16 1.558(3) .
C16 C19 1.510(3) .
C16 C20 1.530(3) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 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_4
C8 C1 C2 C3 -179.06(18) 3_756 .
C8 C1 C2 C7 0.6(3) 3_756 .
C7 C2 C3 C4 1.5(3) . .
C1 C2 C3 C4 -178.78(17) . .
C7 C2 C3 B1 -175.86(17) . .
C1 C2 C3 B1 3.8(3) . .
C2 C3 C4 C5 -1.0(3) . .
B1 C3 C4 C5 176.60(17) . .
C3 C4 C5 C6 -0.3(3) . .
C3 C4 C5 B2 179.53(17) . .
C4 C5 C6 C7 1.1(3) . .
B2 C5 C6 C7 -178.74(17) . .
C4 C5 C6 C8 -179.12(17) . .
B2 C5 C6 C8 1.1(3) . .
C3 C2 C7 C7 179.21(19) . 3_756
C1 C2 C7 C7 -0.5(3) . 3_756
C3 C2 C7 C6 -0.8(3) . .
C1 C2 C7 C6 179.52(16) . .
C5 C6 C7 C2 -0.5(3) . .
C8 C6 C7 C2 179.64(16) . .
C5 C6 C7 C7 179.46(19) . 3_756
C8 C6 C7 C7 -0.4(3) . 3_756
C5 C6 C8 C1 -179.59(18) . 3_756
C7 C6 C8 C1 0.2(3) . 3_756
B1 O1 C9A C11A 143.9(3) . .
C9B O1 C9A C11A 36.7(19) . .
B1 O1 C9A C12A -96.8(3) . .
C9B O1 C9A C12A 156(2) . .
B1 O1 C9A C10 20.9(3) . .
C9B O1 C9A C10 -86.3(19) . .
B1 O1 C9B C12B -133.4(10) . .
C9A O1 C9B C12B -53.3(17) . .
B1 O1 C9B C11B 114.9(9) . .
C9A O1 C9B C11B -165(3) . .
B1 O1 C9B C10 -10.0(10) . .
C9A O1 C9B C10 70.1(16) . .
B1 O2 C10 C14 141.8(2) . .
B1 O2 C10 C13 -99.3(2) . .
B1 O2 C10 C9A 21.0(3) . .
B1 O2 C10 C9B 2.1(7) . .
O1 C9A C10 O2 -25.2(3) . .
C11A C9A C10 O2 -145.8(3) . .
C12A C9A C10 O2 85.7(3) . .
O1 C9A C10 C14 -141.0(3) . .
C11A C9A C10 C14 98.3(4) . .
C12A C9A C10 C14 -30.2(3) . .
O1 C9A C10 C13 89.0(3) . .
C11A C9A C10 C13 -31.7(4) . .
C12A C9A C10 C13 -160.2(3) . .
O1 C9A C10 C9B 88(3) . .
C11A C9A C10 C9B -33(3) . .
C12A C9A C10 C9B -161(3) . .
C12B C9B C10 O2 122.2(19) . .
C11B C9B C10 O2 -94(2) . .
O1 C9B C10 O2 4.4(10) . .
C12B C9B C10 C14 -8(3) . .
C11B C9B C10 C14 136.1(17) . .
O1 C9B C10 C14 -125.9(8) . .
C12B C9B C10 C13 -128.9(19) . .
C11B C9B C10 C13 15(2) . .
O1 C9B C10 C13 113.3(8) . .
C12B C9B C10 C9A 50.3(18) . .
C11B C9B C10 C9A -166(5) . .
O1 C9B C10 C9A -67(3) . .
B2 O3 C15 C17 -96.70(19) . .
B2 O3 C15 C18 143.31(18) . .
B2 O3 C15 C16 21.7(2) . .
B2 O4 C16 C19 147.31(19) . .
B2 O4 C16 C20 -94.52(19) . .
B2 O4 C16 C15 23.6(2) . .
O3 C15 C16 O4 -27.12(19) . .
C17 C15 C16 O4 87.0(2) . .
C18 C15 C16 O4 -144.18(19) . .
O3 C15 C16 C19 -146.33(19) . .
C17 C15 C16 C19 -32.2(3) . .
C18 C15 C16 C19 96.6(2) . .
O3 C15 C16 C20 85.9(2) . .
C17 C15 C16 C20 -159.98(18) . .
C18 C15 C16 C20 -31.2(3) . .
C9A O1 B1 O2 -8.3(3) . .
C9B O1 B1 O2 12.9(8) . .
C9A O1 B1 C3 167.0(3) . .
C9B O1 B1 C3 -171.8(7) . .
C10 O2 B1 O1 -9.0(3) . .
C10 O2 B1 C3 175.27(18) . .
C4 C3 B1 O1 -178.6(2) . .
C2 C3 B1 O1 -1.2(3) . .
C4 C3 B1 O2 -3.6(3) . .
C2 C3 B1 O2 173.81(19) . .
C16 O4 B2 O3 -10.9(2) . .
C16 O4 B2 C5 168.80(19) . .
C15 O3 B2 O4 -7.9(2) . .
C15 O3 B2 C5 172.29(17) . .
C4 C5 B2 O4 167.95(19) . .
C6 C5 B2 O4 -12.2(3) . .
C4 C5 B2 O3 -12.3(3) . .
C6 C5 B2 O3 167.50(17) . .
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 PubChem 57702551
