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#$Date: 2025-08-18 23:06:14 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301780 $
#$URL: svn://www.crystallography.net/cod/cif/1/55/11/1551162.cif $
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#
# 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_1551162
loop_
_publ_author_name
'Tombul, Mustafa'
_publ_section_title
;
 Crystal Structure of Tertiarybutyl Ammonium
 Bis[(naphthalene-2,3-diolato)borate] Dimethyl Sulfoxide Solvate
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              3
_journal_paper_doi               10.2116/xraystruct.35.3
_journal_volume                  35
_journal_year                    2019
_chemical_formula_sum            'C26 H30 B N O5 S'
_chemical_formula_weight         479.38
_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
_cell_angle_alpha                91.050(4)
_cell_angle_beta                 109.419(4)
_cell_angle_gamma                94.574(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6282(9)
_cell_length_b                   11.0221(9)
_cell_length_c                   13.0273(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1298.2(2)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36973
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.584
_diffrn_reflns_theta_min         2.881
_exptl_absorpt_coefficient_mu    0.160
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             508
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0740
_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)+(0.0517P)²+1.5025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1924
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3879
_reflns_number_total             5359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            35_3_1.txt
_cod_data_source_block           3
_cod_database_code               1551162
_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
O2 O 0.7529(2) 0.46469(18) 0.47925(15) 0.0446(5) Uani 1 1 d . . . . .
O1 O 0.4949(2) 0.37853(18) 0.42365(17) 0.0483(5) Uani 1 1 d . . . . .
O3 O 0.6747(2) 0.25174(19) 0.41365(17) 0.0502(5) Uani 1 1 d . . . . .
O4 O 0.6837(2) 0.32880(18) 0.59369(16) 0.0481(5) Uani 1 1 d . . . . .
N1 N 0.6176(3) 0.6792(2) 0.3896(2) 0.0496(6) Uani 1 1 d . . . . .
H1A H 0.661699 0.614563 0.420070 0.074 Uiso 1 1 calc R U . . .
H1B H 0.523393 0.671361 0.386188 0.074 Uiso 1 1 calc R U . . .
H1C H 0.663173 0.746292 0.429431 0.074 Uiso 1 1 calc R U . . .
C1 C 0.8460(3) 0.4858(3) 0.5832(2) 0.0398(6) Uani 1 1 d . . . . .
C11 C 0.4416(3) 0.3042(2) 0.3323(2) 0.0406(6) Uani 1 1 d . . . . .
C2 C 0.9616(3) 0.5712(3) 0.6216(2) 0.0432(7) Uani 1 1 d . . . . .
H2 H 0.986437 0.625127 0.575070 0.052 Uiso 1 1 calc R U . . .
C10 C 0.8052(3) 0.4029(3) 0.6520(2) 0.0414(6) Uani 1 1 d . . . . .
C12 C 0.3074(3) 0.2991(3) 0.2542(3) 0.0467(7) Uani 1 1 d . . . . .
H12 H 0.236865 0.349454 0.259584 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5506(3) 0.2280(2) 0.3266(2) 0.0431(7) Uani 1 1 d . . . . .
C3 C 1.0447(3) 0.5770(3) 0.7349(2) 0.0458(7) Uani 1 1 d . . . . .
C9 C 0.8841(3) 0.4032(3) 0.7600(2) 0.0477(7) Uani 1 1 d . . . . .
H9 H 0.857767 0.347243 0.804360 0.057 Uiso 1 1 calc R U . . .
C8 C 1.0077(3) 0.4907(3) 0.8036(2) 0.0475(7) Uani 1 1 d . . . . .
C19 C 0.5244(3) 0.1460(3) 0.2418(3) 0.0486(7) Uani 1 1 d . . . . .
H19 H 0.596292 0.095639 0.239220 0.058 Uiso 1 1 calc R U . . .
C18 C 0.3854(4) 0.1386(3) 0.1573(3) 0.0495(7) Uani 1 1 d . . . . .
C13 C 0.2757(3) 0.2150(3) 0.1631(2) 0.0482(7) Uani 1 1 d . . . . .
C21 C 0.6250(4) 0.6881(3) 0.2769(3) 0.0511(7) Uani 1 1 d . . . . .
C4 C 1.1664(4) 0.6644(4) 0.7807(3) 0.0621(9) Uani 1 1 d . . . . .
H4 H 1.191175 0.721216 0.736345 0.075 Uiso 1 1 calc R U . . .
C14 C 0.1382(4) 0.2053(3) 0.0782(3) 0.0648(9) Uani 1 1 d . . . . .
H14 H 0.065168 0.254051 0.081676 0.078 Uiso 1 1 calc R U . . .
C7 C 1.0982(4) 0.4957(4) 0.9143(3) 0.0669(10) Uani 1 1 d . . . . .
H7 H 1.078072 0.438619 0.960304 0.080 Uiso 1 1 calc R U . . .
C17 C 0.3514(5) 0.0564(3) 0.0661(3) 0.0693(10) Uani 1 1 d . . . . .
H17 H 0.421243 0.004958 0.061310 0.083 Uiso 1 1 calc R U . . .
C22 C 0.5601(5) 0.5668(3) 0.2166(3) 0.0731(11) Uani 1 1 d . . . . .
H22A H 0.617964 0.503397 0.252973 0.110 Uiso 1 1 calc R U . . .
H22B H 0.561173 0.569688 0.143271 0.110 Uiso 1 1 calc R U . . .
H22C H 0.460152 0.550441 0.215445 0.110 Uiso 1 1 calc R U . . .
C24 C 0.7862(4) 0.7135(4) 0.2881(4) 0.0813(12) Uani 1 1 d . . . . .
H24A H 0.824627 0.790003 0.327681 0.122 Uiso 1 1 calc R U . . .
H25B H 0.795437 0.716799 0.217091 0.122 Uiso 1 1 calc R U . . .
H25C H 0.840869 0.649628 0.326822 0.122 Uiso 1 1 calc R U . . .
B1 B 0.6501(4) 0.3555(3) 0.4775(3) 0.0458(8) Uani 1 1 d . . . . .
C6 C 1.2142(4) 0.5820(5) 0.9551(3) 0.0825(13) Uani 1 1 d . . . . .
H6 H 1.271225 0.583863 1.028566 0.099 Uiso 1 1 calc R U . . .
C5 C 1.2479(4) 0.6672(4) 0.8882(3) 0.0793(12) Uani 1 1 d . . . . .
H5 H 1.326666 0.726438 0.916898 0.095 Uiso 1 1 calc R U . . .
C15 C 0.1109(5) 0.1257(4) -0.0086(3) 0.0846(13) Uani 1 1 d . . . . .
H15 H 0.019828 0.120803 -0.064234 0.101 Uiso 1 1 calc R U . . .
O5 O 0.7606(5) 0.9031(4) 0.4834(3) 0.1434(16) Uani 1 1 d . . . . .
C23 C 0.5347(5) 0.7907(4) 0.2242(4) 0.0869(13) Uani 1 1 d . . . . .
H23A H 0.433662 0.771910 0.219670 0.130 Uiso 1 1 calc R U . . .
H23B H 0.539357 0.800115 0.152248 0.130 Uiso 1 1 calc R U . . .
H23C H 0.573738 0.865094 0.267180 0.130 Uiso 1 1 calc R U . . .
C16 C 0.2187(6) 0.0515(4) -0.0146(3) 0.0883(13) Uani 1 1 d . . . . .
H16 H 0.199309 -0.002119 -0.074712 0.106 Uiso 1 1 calc R U . . .
C26 C 0.7204(11) 1.0368(6) 0.6314(7) 0.206(5) Uani 1 1 d . . . . .
H26A H 0.683790 1.019639 0.690180 0.308 Uiso 1 1 calc R U . A 1
H26B H 0.639175 1.048603 0.566639 0.308 Uiso 1 1 calc R U . A 1
H26C H 0.787606 1.109239 0.650009 0.308 Uiso 1 1 calc R U . A 1
C27 C 0.9695(9) 0.9289(8) 0.6637(6) 0.177(3) Uani 1 1 d . . . . .
H27A H 1.010933 0.912247 0.607810 0.265 Uiso 1 1 calc R U . B 1
H27B H 0.990301 0.866153 0.715410 0.265 Uiso 1 1 calc R U . B 1
H27C H 1.012456 1.006259 0.700033 0.265 Uiso 1 1 calc R U . B 1
S2 S 0.7994(12) 0.9320(8) 0.6115(8) 0.120(4) Uani 0.187(4) 1 d . . P C 1
S1 S 0.83909(17) 1.00300(12) 0.55825(11) 0.0785(6) Uani 0.813(4) 1 d . . P C 2
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'
S S 0.1246 0.1234 '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'
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
C1 O2 B1 107.6(2) . .
C11 O1 B1 107.2(2) . .
C20 O3 B1 107.0(2) . .
C10 O4 B1 107.5(2) . .
C21 N1 H1A 109.5 . .
C21 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
C21 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
C2 C1 O2 128.2(2) . .
C2 C1 C10 122.0(3) . .
O2 C1 C10 109.8(2) . .
C12 C11 O1 128.2(3) . .
C12 C11 C20 121.8(3) . .
O1 C11 C20 109.9(2) . .
C1 C2 C3 118.6(3) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C9 C10 O4 128.5(3) . .
C9 C10 C1 121.2(3) . .
O4 C10 C1 110.2(2) . .
C11 C12 C13 118.8(3) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
O3 C20 C19 128.5(3) . .
O3 C20 C11 110.2(2) . .
C19 C20 C11 121.2(3) . .
C4 C3 C8 118.8(3) . .
C4 C3 C2 121.6(3) . .
C8 C3 C2 119.6(3) . .
C10 C9 C8 118.6(3) . .
C10 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
C7 C8 C9 122.5(3) . .
C7 C8 C3 117.6(3) . .
C9 C8 C3 119.9(3) . .
C20 C19 C18 118.8(3) . .
C20 C19 H19 120.6 . .
C18 C19 H19 120.6 . .
C17 C18 C19 121.8(3) . .
C17 C18 C13 118.2(3) . .
C19 C18 C13 120.0(3) . .
C14 C13 C18 118.8(3) . .
C14 C13 C12 121.8(3) . .
C18 C13 C12 119.4(3) . .
N1 C21 C24 107.2(3) . .
N1 C21 C23 107.5(3) . .
C24 C21 C23 112.0(3) . .
N1 C21 C22 107.1(3) . .
C24 C21 C22 111.4(3) . .
C23 C21 C22 111.4(3) . .
C5 C4 C3 121.3(4) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C15 C14 C13 120.9(4) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C6 C7 C8 121.6(4) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C16 C17 C18 121.0(4) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H25B 109.5 . .
H24A C24 H25B 109.5 . .
C21 C24 H25C 109.5 . .
H24A C24 H25C 109.5 . .
H25B C24 H25C 109.5 . .
O1 B1 O4 112.9(2) . .
O1 B1 O3 105.2(2) . .
O4 B1 O3 111.8(2) . .
O1 B1 O2 111.7(2) . .
O4 B1 O2 104.2(2) . .
O3 B1 O2 111.3(2) . .
C7 C6 C5 120.4(4) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C4 C5 C6 120.2(4) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C14 C15 C16 120.3(4) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C17 C16 C15 120.8(4) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
S2a C26 H26A 109.5 . .
S2a C26 H26B 109.5 . .
H26Aa C26 H26B 109.5 . .
S2a C26 H26C 109.5 . .
H26Aa C26 H26C 109.5 . .
H26Ba C26 H26C 109.5 . .
S2a C27 H27A 109.5 . .
S2a C27 H27B 109.5 . .
H27Aa C27 H27B 109.5 . .
S2a C27 H27C 109.5 . .
H27Aa C27 H27C 109.5 . .
H27Ba C27 H27C 109.5 . .
C26 S2a C27 122.4(8) . .
C26 S2a O5 110.8(8) . .
C27 S2a O5 106.3(7) . .
O5 S1b C26 105.0(4) . .
O5 S1b C27 102.6(3) . .
C26 S1b C27 97.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C1 1.356(3) .
O2 B1 1.491(4) .
O1 C11 1.357(3) .
O1 B1 1.469(4) .
O3 C20 1.349(4) .
O3 B1 1.481(4) .
O4 C10 1.359(3) .
O4 B1 1.480(4) .
N1 C21 1.498(4) .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 H1C 0.8900 .
C1 C2 1.349(4) .
C1 C10 1.414(4) .
C11 C12 1.349(4) .
C11 C20 1.415(4) .
C2 C3 1.424(4) .
C2 H2 0.9300 .
C10 C9 1.358(4) .
C12 C13 1.425(4) .
C12 H12 0.9300 .
C20 C19 1.357(4) .
C3 C4 1.411(5) .
C3 C8 1.422(4) .
C9 C8 1.420(4) .
C9 H9 0.9300 .
C8 C7 1.412(4) .
C19 C18 1.417(4) .
C19 H19 0.9300 .
C18 C17 1.412(4) .
C18 C13 1.423(4) .
C13 C14 1.410(5) .
C21 C24 1.512(5) .
C21 C23 1.514(5) .
C21 C22 1.516(5) .
C4 C5 1.357(5) .
C4 H4 0.9300 .
C14 C15 1.359(5) .
C14 H14 0.9300 .
C7 C6 1.362(6) .
C7 H7 0.9300 .
C17 C16 1.355(6) .
C17 H17 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C24 H24A 0.9600 .
C24 H25B 0.9600 .
C24 H25C 0.9600 .
C6 C5 1.385(6) .
C6 H6 0.9300 .
C5 H5 0.9300 .
C15 C16 1.393(6) .
C15 H15 0.9300 .
O5 S1 1.439(4) .
O5 S2 1.603(9) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C16 H16 0.9300 .
C26 S2 1.496(11) .
C26 S1 1.769(7) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 S2 1.554(12) .
C27 S1 1.786(7) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
B1 O2 C1 C2 176.3(3) . . . .
B1 O2 C1 C10 -4.0(3) . . . .
B1 O1 C11 C12 -175.5(3) . . . .
B1 O1 C11 C20 3.6(3) . . . .
O2 C1 C2 C3 179.9(2) . . . .
C10 C1 C2 C3 0.2(4) . . . .
B1 O4 C10 C9 -173.4(3) . . . .
B1 O4 C10 C1 5.8(3) . . . .
C2 C1 C10 C9 -2.1(4) . . . .
O2 C1 C10 C9 178.1(2) . . . .
C2 C1 C10 O4 178.6(2) . . . .
O2 C1 C10 O4 -1.1(3) . . . .
O1 C11 C12 C13 178.6(3) . . . .
C20 C11 C12 C13 -0.5(4) . . . .
B1 O3 C20 C19 175.6(3) . . . .
B1 O3 C20 C11 -3.8(3) . . . .
C12 C11 C20 O3 179.3(3) . . . .
O1 C11 C20 O3 0.1(3) . . . .
C12 C11 C20 C19 -0.1(4) . . . .
O1 C11 C20 C19 -179.3(2) . . . .
C1 C2 C3 C4 -179.7(3) . . . .
C1 C2 C3 C8 2.3(4) . . . .
O4 C10 C9 C8 -179.5(3) . . . .
C1 C10 C9 C8 1.4(4) . . . .
C10 C9 C8 C7 -178.4(3) . . . .
C10 C9 C8 C3 1.2(4) . . . .
C4 C3 C8 C7 -1.5(4) . . . .
C2 C3 C8 C7 176.5(3) . . . .
C4 C3 C8 C9 178.9(3) . . . .
C2 C3 C8 C9 -3.1(4) . . . .
O3 C20 C19 C18 -178.5(3) . . . .
C11 C20 C19 C18 0.8(4) . . . .
C20 C19 C18 C17 179.2(3) . . . .
C20 C19 C18 C13 -0.9(4) . . . .
C17 C18 C13 C14 0.2(4) . . . .
C19 C18 C13 C14 -179.7(3) . . . .
C17 C18 C13 C12 -179.8(3) . . . .
C19 C18 C13 C12 0.3(4) . . . .
C11 C12 C13 C14 -179.6(3) . . . .
C11 C12 C13 C18 0.3(4) . . . .
C8 C3 C4 C5 0.0(5) . . . .
C2 C3 C4 C5 -178.0(3) . . . .
C18 C13 C14 C15 -0.9(5) . . . .
C12 C13 C14 C15 179.1(3) . . . .
C9 C8 C7 C6 -178.5(3) . . . .
C3 C8 C7 C6 1.9(5) . . . .
C19 C18 C17 C16 -179.2(3) . . . .
C13 C18 C17 C16 0.9(5) . . . .
C11 O1 B1 O4 -127.8(3) . . . .
C11 O1 B1 O3 -5.7(3) . . . .
C11 O1 B1 O2 115.2(3) . . . .
C10 O4 B1 O1 -129.2(3) . . . .
C10 O4 B1 O3 112.4(3) . . . .
C10 O4 B1 O2 -7.8(3) . . . .
C20 O3 B1 O1 5.7(3) . . . .
C20 O3 B1 O4 128.6(3) . . . .
C20 O3 B1 O2 -115.4(3) . . . .
C1 O2 B1 O1 129.3(2) . . . .
C1 O2 B1 O4 7.2(3) . . . .
C1 O2 B1 O3 -113.4(3) . . . .
C8 C7 C6 C5 -0.8(6) . . . .
C3 C4 C5 C6 1.1(6) . . . .
C7 C6 C5 C4 -0.7(6) . . . .
C13 C14 C15 C16 0.5(6) . . . .
C18 C17 C16 C15 -1.3(7) . . . .
C14 C15 C16 C17 0.6(7) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302841
