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#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/89/1558992.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_1558992
loop_
_publ_author_name
'TOMBUL, Mustafa'
'BIYIKOGLU, Mutluhan'
'BULUT, Adnan'
'GÜVEN, Kutalmis'
'ISILAR, Özer'
_publ_section_title
;
 Synthesis and Crystal Structure Determination of a Dimeric Complex of
 Dimethylammoniumbis(p-tert-butylcatecholato) borate
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              27
_journal_page_last               29
_journal_paper_doi               10.2116/xraystruct.36.27
_journal_volume                  36
_journal_year                    2020
_chemical_formula_sum            'C22 H32 B N O4'
_chemical_formula_weight         385.29
_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                93.75(5)
_cell_angle_beta                 91.00(7)
_cell_angle_gamma                100.37(4)
_cell_formula_units_Z            4
_cell_length_a                   11.929(7)
_cell_length_b                   16.833(6)
_cell_length_c                   11.259(11)
_cell_measurement_temperature    223(2)
_cell_volume                     2218(3)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.2512
_diffrn_reflns_Laue_measured_fraction_full 0.882
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5452
_diffrn_reflns_point_group_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        22.493
_diffrn_reflns_theta_max         22.493
_diffrn_reflns_theta_min         2.548
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             832
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         5115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.3117
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          1.772
_refine_ls_shift/su_mean         0.068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.2738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1352
_reflns_number_total             5115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            36_27_1.txt
_cod_data_source_block           6
_cod_depositor_comments          'Adding full bibliography for 1558992.cif.'
_cod_database_code               1558992
_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
O7 O 0.7273(6) 0.0204(4) 0.0959(5) 0.064(2) Uani 1 1 d . . . . .
O5 O 0.5747(6) -0.0872(5) 0.0126(6) 0.064(2) Uani 1 1 d . . . . .
O6 O 0.7655(6) -0.1053(5) -0.0043(6) 0.069(2) Uani 1 1 d . . . . .
O8 O 0.7030(6) 0.0013(4) -0.1117(6) 0.069(2) Uani 1 1 d . . . . .
C34 C 0.7965(9) 0.1666(7) 0.1002(10) 0.068(4) Uani 1 1 d . . . . .
H34 H 0.805255 0.172371 0.183666 0.082 Uiso 1 1 calc R U . . .
C31 C 0.7308(9) -0.2459(7) 0.0531(8) 0.060(3) Uani 1 1 d . . . . .
H31 H 0.807543 -0.251352 0.046610 0.072 Uiso 1 1 calc R U . . .
C42 C 0.7438(9) 0.0821(7) -0.0791(10) 0.055(3) Uani 1 1 d . . . . .
C33 C 0.7565(8) 0.0931(7) 0.0437(9) 0.046(3) Uani 1 1 d . . . . .
C26 C 0.6500(10) -0.3108(6) 0.0884(9) 0.057(3) Uani 1 1 d . . . . .
C41 C 0.7714(9) 0.1457(8) -0.1453(10) 0.069(4) Uani 1 1 d . . . . .
H41 H 0.760473 0.139443 -0.228480 0.083 Uiso 1 1 calc R U . . .
C35 C 0.8244(9) 0.2335(7) 0.0326(12) 0.064(3) Uani 1 1 d . . . . .
C32 C 0.6976(10) -0.1736(7) 0.0279(9) 0.055(3) Uani 1 1 d . . . . .
C24 C 0.5026(10) -0.2288(7) 0.0697(9) 0.072(3) Uani 1 1 d . . . . .
H24 H 0.425558 -0.223410 0.072427 0.086 Uiso 1 1 calc R U . . .
C25 C 0.5384(10) -0.3003(6) 0.0962(9) 0.062(3) Uani 1 1 d . . . . .
H25 H 0.483911 -0.343287 0.120441 0.074 Uiso 1 1 calc R U . . .
N2 N 0.9880(8) -0.0063(7) 0.2676(9) 0.105(4) Uani 1 1 d . . . . .
H2A H 0.925852 0.002858 0.306707 0.126 Uiso 1 1 calc R U . . .
H2B H 1.044350 -0.003903 0.322652 0.126 Uiso 1 1 calc R U . . .
C27 C 0.6852(11) -0.3909(7) 0.1149(10) 0.072(3) Uani 1 1 d . . . . .
C40 C 0.8165(10) 0.2217(7) -0.0891(12) 0.070(4) Uani 1 1 d . . . . .
H40 H 0.841871 0.265366 -0.135700 0.084 Uiso 1 1 calc R U . . .
C23 C 0.5881(11) -0.1651(7) 0.0386(8) 0.053(3) Uani 1 1 d . . . . .
C36 C 0.8678(11) 0.3181(7) 0.0957(12) 0.077(4) Uani 1 1 d . . . . .
C29 C 0.7189(11) -0.4316(6) -0.0014(10) 0.105(5) Uani 1 1 d . . . . .
H29A H 0.742189 -0.482288 0.014694 0.158 Uiso 1 1 calc R U . . .
H29B H 0.781675 -0.396195 -0.035290 0.158 Uiso 1 1 calc R U . . .
H29C H 0.654244 -0.442167 -0.057230 0.158 Uiso 1 1 calc R U . . .
C37 C 0.9110(13) 0.3842(8) 0.0106(13) 0.154(7) Uani 1 1 d . . . . .
H37A H 0.936790 0.435288 0.056356 0.231 Uiso 1 1 calc R U . . .
H37B H 0.849655 0.389663 -0.044170 0.231 Uiso 1 1 calc R U . . .
H37C H 0.973873 0.369266 -0.033929 0.231 Uiso 1 1 calc R U . . .
C30 C 0.7879(12) -0.3752(7) 0.2009(11) 0.110(5) Uani 1 1 d . . . . .
H30A H 0.773316 -0.339971 0.268322 0.165 Uiso 1 1 calc R U . . .
H30B H 0.854568 -0.349367 0.160512 0.165 Uiso 1 1 calc R U . . .
H30C H 0.801411 -0.426086 0.228592 0.165 Uiso 1 1 calc R U . . .
B2 B 0.6924(13) -0.0434(9) -0.0031(12) 0.062(4) Uani 1 1 d . . . . .
C39 C 0.9579(13) 0.3163(7) 0.1890(15) 0.168(8) Uani 1 1 d . . . . .
H39A H 0.968458 0.365897 0.240073 0.252 Uiso 1 1 calc R U . . .
H39B H 1.029042 0.311435 0.151142 0.252 Uiso 1 1 calc R U . . .
H39C H 0.934739 0.270333 0.236355 0.252 Uiso 1 1 calc R U . . .
C43 C 1.0208(11) 0.0596(9) 0.1920(12) 0.138(6) Uani 1 1 d . . . . .
H43A H 1.063176 0.041701 0.125816 0.207 Uiso 1 1 calc R U . . .
H43B H 1.068136 0.104597 0.237600 0.207 Uiso 1 1 calc R U . . .
H43C H 0.952996 0.076867 0.161783 0.207 Uiso 1 1 calc R U . . .
C38 C 0.7665(12) 0.3474(7) 0.1538(12) 0.129(5) Uani 1 1 d . . . . .
H38A H 0.732016 0.308366 0.208270 0.193 Uiso 1 1 calc R U . . .
H38B H 0.710624 0.353057 0.092715 0.193 Uiso 1 1 calc R U . . .
H38C H 0.792378 0.399316 0.197242 0.193 Uiso 1 1 calc R U . . .
C44 C 0.9628(10) -0.0888(9) 0.2135(11) 0.114(5) Uani 1 1 d . . . . .
H44A H 0.882225 -0.103093 0.192268 0.171 Uiso 1 1 calc R U . . .
H44B H 0.982588 -0.125763 0.269639 0.171 Uiso 1 1 calc R U . . .
H44C H 1.007010 -0.092538 0.142446 0.171 Uiso 1 1 calc R U . . .
C28 C 0.5933(11) -0.4489(6) 0.1729(11) 0.111(5) Uani 1 1 d . . . . .
H28A H 0.565058 -0.420948 0.240896 0.167 Uiso 1 1 calc R U . . .
H28B H 0.625054 -0.494221 0.199042 0.167 Uiso 1 1 calc R U . . .
H28C H 0.531124 -0.468664 0.115759 0.167 Uiso 1 1 calc R U . . .
O4 O 0.2048(6) 0.0213(4) 0.3986(6) 0.063(2) Uani 1 1 d . . . . .
O1 O 0.0831(7) -0.0780(4) 0.5108(6) 0.072(2) Uani 1 1 d . . . . .
O2 O 0.2750(6) -0.0904(4) 0.4893(6) 0.070(2) Uani 1 1 d . . . . .
O3 O 0.2297(6) 0.0267(4) 0.6063(6) 0.070(2) Uani 1 1 d . . . . .
C19 C 0.2802(8) 0.1668(7) 0.3777(10) 0.055(3) Uani 1 1 d . . . . .
H19 H 0.270180 0.162093 0.294422 0.066 Uiso 1 1 calc R U . . .
C20 C 0.2492(8) 0.1003(6) 0.4416(11) 0.054(3) Uani 1 1 d . . . . .
C14 C 0.3259(9) 0.2404(6) 0.4350(10) 0.055(3) Uani 1 1 d . . . . .
C9 C 0.2370(10) -0.2373(7) 0.4500(8) 0.065(3) Uani 1 1 d . . . . .
H9 H 0.314987 -0.239684 0.445403 0.077 Uiso 1 1 calc R U . . .
C1 C 0.0918(11) -0.1587(8) 0.4890(9) 0.064(3) Uani 1 1 d . . . . .
C11 C 0.2694(9) 0.1037(7) 0.5663(10) 0.055(3) Uani 1 1 d . . . . .
C12 C 0.3152(10) 0.1753(7) 0.6234(9) 0.068(4) Uani 1 1 d . . . . .
H12 H 0.328047 0.179865 0.706423 0.081 Uiso 1 1 calc R U . . .
C10 C 0.2031(11) -0.1633(6) 0.4752(9) 0.052(3) Uani 1 1 d . . . . .
C15 C 0.3570(10) 0.3148(6) 0.3681(11) 0.062(3) Uani 1 1 d . . . . .
C13 C 0.3428(9) 0.2421(6) 0.5571(11) 0.067(3) Uani 1 1 d . . . . .
H13 H 0.375124 0.291731 0.597530 0.081 Uiso 1 1 calc R U . . .
C3 C 0.0430(11) -0.3013(7) 0.4440(10) 0.074(4) Uani 1 1 d . . . . .
H3 H -0.013348 -0.348173 0.433790 0.089 Uiso 1 1 calc R U . . .
C4 C 0.1549(11) -0.3085(6) 0.4313(9) 0.058(3) Uani 1 1 d . . . . .
C5 C 0.1905(11) -0.3908(6) 0.4019(11) 0.071(3) Uani 1 1 d . . . . .
B1 B 0.1989(13) -0.0306(9) 0.4999(12) 0.061(4) Uani 1 1 d . . . . .
C2 C 0.0089(11) -0.2261(8) 0.4717(10) 0.089(4) Uani 1 1 d . . . . .
H2 H -0.068631 -0.222728 0.478105 0.107 Uiso 1 1 calc R U . . .
C8 C 0.2911(11) -0.3835(7) 0.3213(11) 0.108(5) Uani 1 1 d . . . . .
H8A H 0.312813 -0.436044 0.307141 0.163 Uiso 1 1 calc R U . . .
H8B H 0.354704 -0.345558 0.358885 0.163 Uiso 1 1 calc R U . . .
H8C H 0.270463 -0.364124 0.246144 0.163 Uiso 1 1 calc R U . . .
C17 C 0.2508(12) 0.3345(7) 0.3098(12) 0.121(5) Uani 1 1 d . . . . .
H17A H 0.218112 0.290551 0.252521 0.181 Uiso 1 1 calc R U . . .
H17B H 0.270668 0.384071 0.269452 0.181 Uiso 1 1 calc R U . . .
H17C H 0.195753 0.341537 0.370192 0.181 Uiso 1 1 calc R U . . .
C18 C 0.4401(11) 0.3034(6) 0.2702(11) 0.114(5) Uani 1 1 d . . . . .
H18A H 0.496919 0.274229 0.299367 0.171 Uiso 1 1 calc R U . . .
H18B H 0.477340 0.355859 0.246856 0.171 Uiso 1 1 calc R U . . .
H18C H 0.398956 0.272700 0.201978 0.171 Uiso 1 1 calc R U . . .
C16 C 0.4087(11) 0.3928(7) 0.4455(10) 0.117(5) Uani 1 1 d . . . . .
H16A H 0.351998 0.407048 0.499685 0.175 Uiso 1 1 calc R U . . .
H16B H 0.431964 0.436656 0.394404 0.175 Uiso 1 1 calc R U . . .
H16C H 0.474402 0.383417 0.490826 0.175 Uiso 1 1 calc R U . . .
C7 C 0.0954(11) -0.4477(7) 0.3383(13) 0.129(5) Uani 1 1 d . . . . .
H7A H 0.119134 -0.499095 0.319079 0.193 Uiso 1 1 calc R U . . .
H7B H 0.075206 -0.425158 0.265509 0.193 Uiso 1 1 calc R U . . .
H7C H 0.029911 -0.455987 0.388846 0.193 Uiso 1 1 calc R U . . .
C6 C 0.2187(12) -0.4250(7) 0.5177(12) 0.119(5) Uani 1 1 d . . . . .
H6A H 0.150757 -0.435401 0.564437 0.178 Uiso 1 1 calc R U . . .
H6B H 0.277103 -0.386402 0.562225 0.178 Uiso 1 1 calc R U . . .
H6C H 0.246420 -0.475214 0.500590 0.178 Uiso 1 1 calc R U . . .
N1 N 0.5236(8) 0.0230(6) 0.2320(8) 0.087(3) Uani 1 1 d . . . . .
H1A H 0.470016 0.016592 0.173170 0.105 Uiso 1 1 calc R U . . .
H1B H 0.588050 0.011957 0.199610 0.105 Uiso 1 1 calc R U . . .
C21 C 0.4881(10) -0.0341(7) 0.3159(10) 0.104(5) Uani 1 1 d . . . . .
H21A H 0.545014 -0.028017 0.380057 0.156 Uiso 1 1 calc R U . . .
H21B H 0.478931 -0.088282 0.277578 0.156 Uiso 1 1 calc R U . . .
H21C H 0.416016 -0.025336 0.347835 0.156 Uiso 1 1 calc R U . . .
C22 C 0.5450(11) 0.1085(8) 0.2782(11) 0.115(5) Uani 1 1 d . . . . .
H22A H 0.474290 0.123171 0.305607 0.172 Uiso 1 1 calc R U . . .
H22B H 0.574315 0.142604 0.215337 0.172 Uiso 1 1 calc R U . . .
H22C H 0.600342 0.116132 0.343919 0.172 Uiso 1 1 calc R U . . .
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
C33 O7 B2 106.7(8) . . ?
C23 O5 B2 104.5(9) . . ?
C32 O6 B2 105.5(10) . . ?
C42 O8 B2 108.3(8) . . ?
C33 C34 C35 118.9(11) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.5 . . ?
C32 C31 C26 120.2(11) . . ?
C32 C31 H31 119.9 . . ?
C26 C31 H31 120.0 . . ?
C41 C42 O8 130.9(11) . . ?
C41 C42 C33 119.5(11) . . ?
O8 C42 C33 109.5(10) . . ?
C34 C33 C42 122.2(11) . . ?
C34 C33 O7 126.7(10) . . ?
C42 C33 O7 111.1(10) . . ?
C25 C26 C31 118.0(10) . . ?
C25 C26 C27 121.4(11) . . ?
C31 C26 C27 120.6(11) . . ?
C42 C41 C40 119.3(11) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.4 . . ?
C34 C35 C40 118.7(11) . . ?
C34 C35 C36 119.7(12) . . ?
C40 C35 C36 121.6(12) . . ?
C23 C32 O6 112.6(11) . . ?
C23 C32 C31 120.2(12) . . ?
O6 C32 C31 127.1(11) . . ?
C23 C24 C25 116.3(11) . . ?
C23 C24 H24 121.9 . . ?
C25 C24 H24 121.8 . . ?
C26 C25 C24 123.0(11) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C43 N2 C44 118.8(11) . . ?
C43 N2 H2A 107.6 . . ?
C44 N2 H2A 107.7 . . ?
C43 N2 H2B 107.6 . . ?
C44 N2 H2B 107.6 . . ?
H2A N2 H2B 107.1 . . ?
C28 C27 C26 113.8(11) . . ?
C28 C27 C30 106.3(10) . . ?
C26 C27 C30 109.8(10) . . ?
C28 C27 C29 109.5(10) . . ?
C26 C27 C29 108.9(9) . . ?
C30 C27 C29 108.4(11) . . ?
C35 C40 C41 121.2(11) . . ?
C35 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C32 C23 O5 110.5(11) . . ?
C32 C23 C24 122.3(12) . . ?
O5 C23 C24 127.2(12) . . ?
C39 C36 C38 109.2(12) . . ?
C39 C36 C37 109.5(12) . . ?
C38 C36 C37 103.4(11) . . ?
C39 C36 C35 112.0(11) . . ?
C38 C36 C35 108.0(10) . . ?
C37 C36 C35 114.2(12) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.4 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C27 C30 H30A 109.4 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 B2 O7 111.4(10) . . ?
O6 B2 O8 112.0(10) . . ?
O7 B2 O8 104.4(10) . . ?
O6 B2 O5 105.9(10) . . ?
O7 B2 O5 110.8(10) . . ?
O8 B2 O5 112.5(10) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.4 . . ?
C36 C39 H39C 109.6 . . ?
H39A C39 H39C 109.4 . . ?
H39B C39 H39C 109.4 . . ?
N2 C43 H43A 109.5 . . ?
N2 C43 H43B 109.7 . . ?
H43A C43 H43B 109.3 . . ?
N2 C43 H43C 109.7 . . ?
H43A C43 H43C 109.3 . . ?
H43B C43 H43C 109.3 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C44 H44A 109.5 . . ?
N2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.4 . . ?
N2 C44 H44C 109.6 . . ?
H44A C44 H44C 109.4 . . ?
H44B C44 H44C 109.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.4 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 O4 B1 107.8(9) . . ?
C1 O1 B1 106.4(9) . . ?
C10 O2 B1 104.5(9) . . ?
C11 O3 B1 107.7(8) . . ?
C20 C19 C14 120.2(11) . . ?
C20 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C19 C20 C11 121.6(10) . . ?
C19 C20 O4 128.0(11) . . ?
C11 C20 O4 110.2(10) . . ?
C13 C14 C19 116.7(10) . . ?
C13 C14 C15 121.8(10) . . ?
C19 C14 C15 121.5(11) . . ?
C10 C9 C4 120.1(11) . . ?
C10 C9 H9 120.0 . . ?
C4 C9 H9 119.9 . . ?
C10 C1 O1 108.6(11) . . ?
C10 C1 C2 120.8(12) . . ?
O1 C1 C2 130.4(12) . . ?
C12 C11 C20 118.7(10) . . ?
C12 C11 O3 132.6(11) . . ?
C20 C11 O3 108.6(10) . . ?
C11 C12 C13 118.4(10) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
O2 C10 C1 113.9(10) . . ?
O2 C10 C9 124.9(12) . . ?
C1 C10 C9 121.2(11) . . ?
C14 C15 C18 111.9(9) . . ?
C14 C15 C17 109.6(9) . . ?
C18 C15 C17 107.6(10) . . ?
C14 C15 C16 115.1(10) . . ?
C18 C15 C16 107.6(9) . . ?
C17 C15 C16 104.5(10) . . ?
C14 C13 C12 124.3(10) . . ?
C14 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
C4 C3 C2 122.8(11) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C9 117.0(10) . . ?
C3 C4 C5 122.1(11) . . ?
C9 C4 C5 120.9(11) . . ?
C7 C5 C6 109.1(11) . . ?
C7 C5 C4 110.1(11) . . ?
C6 C5 C4 108.4(9) . . ?
C7 C5 C8 106.9(10) . . ?
C6 C5 C8 110.5(11) . . ?
C4 C5 C8 111.8(10) . . ?
O2 B1 O1 105.7(10) . . ?
O2 B1 O4 113.3(10) . . ?
O1 B1 O4 111.6(11) . . ?
O2 B1 O3 111.5(11) . . ?
O1 B1 O3 110.1(10) . . ?
O4 B1 O3 104.7(9) . . ?
C1 C2 C3 118.0(12) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 121.0 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.4 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.4 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.4 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.4 . . ?
C15 C18 H18C 109.6 . . ?
H18A C18 H18C 109.4 . . ?
H18B C18 H18C 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.6 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C7 H7A 109.4 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.4 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C21 N1 C22 115.8(10) . . ?
C21 N1 H1A 108.3 . . ?
C22 N1 H1A 108.3 . . ?
C21 N1 H1B 108.4 . . ?
C22 N1 H1B 108.3 . . ?
H1A N1 H1B 107.4 . . ?
N1 C21 H21A 109.4 . . ?
N1 C21 H21B 109.4 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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
O7 C33 1.382(11) . ?
O7 B2 1.495(13) . ?
O5 C23 1.399(11) . ?
O5 B2 1.483(15) . ?
O6 C32 1.357(12) . ?
O6 B2 1.473(14) . ?
O8 C42 1.383(11) . ?
O8 B2 1.473(14) . ?
C34 C33 1.355(12) . ?
C34 C35 1.394(13) . ?
C34 H34 0.9400 . ?
C31 C32 1.390(13) . ?
C31 C26 1.404(12) . ?
C31 H31 0.9400 . ?
C42 C41 1.341(13) . ?
C42 C33 1.385(12) . ?
C26 C25 1.377(13) . ?
C26 C27 1.529(14) . ?
C41 C40 1.399(13) . ?
C41 H41 0.9400 . ?
C35 C40 1.371(13) . ?
C35 C36 1.546(14) . ?
C32 C23 1.346(13) . ?
C24 C23 1.407(13) . ?
C24 C25 1.397(13) . ?
C24 H24 0.9400 . ?
C25 H25 0.9400 . ?
N2 C43 1.446(13) . ?
N2 C44 1.458(13) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
C27 C28 1.518(14) . ?
C27 C30 1.523(14) . ?
C27 C29 1.531(13) . ?
C40 H40 0.9400 . ?
C36 C39 1.495(15) . ?
C36 C38 1.528(15) . ?
C36 C37 1.540(15) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C39 H39A 0.9706 . ?
C39 H39B 0.9706 . ?
C39 H39C 0.9706 . ?
C43 H43A 0.9716 . ?
C43 H43B 0.9716 . ?
C43 H43C 0.9716 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C44 H44A 0.9705 . ?
C44 H44B 0.9705 . ?
C44 H44C 0.9705 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
O4 C20 1.392(10) . ?
O4 B1 1.476(14) . ?
O1 C1 1.386(12) . ?
O1 B1 1.477(14) . ?
O2 C10 1.363(11) . ?
O2 B1 1.472(15) . ?
O3 C11 1.404(10) . ?
O3 B1 1.486(13) . ?
C19 C20 1.368(12) . ?
C19 C14 1.375(12) . ?
C19 H19 0.9400 . ?
C20 C11 1.415(12) . ?
C14 C13 1.383(12) . ?
C14 C15 1.495(13) . ?
C9 C10 1.391(12) . ?
C9 C4 1.407(12) . ?
C9 H9 0.9400 . ?
C1 C10 1.355(13) . ?
C1 C2 1.366(14) . ?
C11 C12 1.347(12) . ?
C12 C13 1.383(12) . ?
C12 H12 0.9400 . ?
C15 C18 1.520(13) . ?
C15 C17 1.515(14) . ?
C15 C16 1.551(13) . ?
C13 H13 0.9400 . ?
C3 C4 1.371(13) . ?
C3 C2 1.415(14) . ?
C3 H3 0.9400 . ?
C4 C5 1.538(13) . ?
C5 C7 1.486(14) . ?
C5 C6 1.516(14) . ?
C5 C8 1.509(14) . ?
C2 H2 0.9400 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9703 . ?
C18 H18B 0.9703 . ?
C18 H18C 0.9704 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
N1 C21 1.408(11) . ?
N1 C22 1.474(12) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
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
B2 O8 C42 C41 177.3(12) . . . . ?
B2 O8 C42 C33 -2.1(12) . . . . ?
C35 C34 C33 C42 0.8(16) . . . . ?
C35 C34 C33 O7 178.4(10) . . . . ?
C41 C42 C33 C34 -0.2(15) . . . . ?
O8 C42 C33 C34 179.3(10) . . . . ?
C41 C42 C33 O7 -178.1(10) . . . . ?
O8 C42 C33 O7 1.3(11) . . . . ?
B2 O7 C33 C34 -177.9(11) . . . . ?
B2 O7 C33 C42 0.0(11) . . . . ?
C32 C31 C26 C25 0.3(14) . . . . ?
C32 C31 C26 C27 179.2(9) . . . . ?
O8 C42 C41 C40 -176.9(11) . . . . ?
C33 C42 C41 C40 2.4(15) . . . . ?
C33 C34 C35 C40 -3.6(16) . . . . ?
C33 C34 C35 C36 178.8(11) . . . . ?
B2 O6 C32 C23 5.9(12) . . . . ?
B2 O6 C32 C31 -171.8(10) . . . . ?
C26 C31 C32 C23 0.9(15) . . . . ?
C26 C31 C32 O6 178.3(9) . . . . ?
C31 C26 C25 C24 0.6(16) . . . . ?
C27 C26 C25 C24 -178.3(9) . . . . ?
C23 C24 C25 C26 -2.6(15) . . . . ?
C25 C26 C27 C28 -11.7(15) . . . . ?
C31 C26 C27 C28 169.5(10) . . . . ?
C25 C26 C27 C30 -130.6(11) . . . . ?
C31 C26 C27 C30 50.5(13) . . . . ?
C25 C26 C27 C29 110.8(12) . . . . ?
C31 C26 C27 C29 -68.0(14) . . . . ?
C34 C35 C40 C41 5.9(17) . . . . ?
C36 C35 C40 C41 -176.5(11) . . . . ?
C42 C41 C40 C35 -5.3(17) . . . . ?
O6 C32 C23 O5 0.3(12) . . . . ?
C31 C32 C23 O5 178.1(8) . . . . ?
O6 C32 C23 C24 179.1(9) . . . . ?
C31 C32 C23 C24 -3.0(16) . . . . ?
B2 O5 C23 C32 -6.2(11) . . . . ?
B2 O5 C23 C24 175.0(10) . . . . ?
C25 C24 C23 C32 3.8(15) . . . . ?
C25 C24 C23 O5 -177.5(9) . . . . ?
C34 C35 C36 C39 46.8(16) . . . . ?
C40 C35 C36 C39 -130.7(13) . . . . ?
C34 C35 C36 C38 -73.5(14) . . . . ?
C40 C35 C36 C38 109.0(13) . . . . ?
C34 C35 C36 C37 172.0(12) . . . . ?
C40 C35 C36 C37 -5.5(17) . . . . ?
C32 O6 B2 O7 111.2(11) . . . . ?
C32 O6 B2 O8 -132.4(10) . . . . ?
C32 O6 B2 O5 -9.3(11) . . . . ?
C33 O7 B2 O6 119.9(11) . . . . ?
C33 O7 B2 O8 -1.2(12) . . . . ?
C33 O7 B2 O5 -122.5(10) . . . . ?
C42 O8 B2 O6 -118.7(11) . . . . ?
C42 O8 B2 O7 2.0(12) . . . . ?
C42 O8 B2 O5 122.1(10) . . . . ?
C23 O5 B2 O6 9.4(11) . . . . ?
C23 O5 B2 O7 -111.5(10) . . . . ?
C23 O5 B2 O8 132.1(9) . . . . ?
C14 C19 C20 C11 -4.0(15) . . . . ?
C14 C19 C20 O4 -178.1(10) . . . . ?
B1 O4 C20 C19 172.8(12) . . . . ?
B1 O4 C20 C11 -1.9(11) . . . . ?
C20 C19 C14 C13 2.8(15) . . . . ?
C20 C19 C14 C15 -177.9(10) . . . . ?
B1 O1 C1 C10 4.5(12) . . . . ?
B1 O1 C1 C2 -169.8(12) . . . . ?
C19 C20 C11 C12 3.3(16) . . . . ?
O4 C20 C11 C12 178.4(10) . . . . ?
C19 C20 C11 O3 -179.4(9) . . . . ?
O4 C20 C11 O3 -4.3(11) . . . . ?
B1 O3 C11 C12 -174.6(13) . . . . ?
B1 O3 C11 C20 8.6(12) . . . . ?
C20 C11 C12 C13 -1.4(16) . . . . ?
O3 C11 C12 C13 -178.0(11) . . . . ?
B1 O2 C10 C1 -7.2(12) . . . . ?
B1 O2 C10 C9 173.4(10) . . . . ?
O1 C1 C10 O2 1.8(12) . . . . ?
C2 C1 C10 O2 176.7(10) . . . . ?
O1 C1 C10 C9 -178.8(9) . . . . ?
C2 C1 C10 C9 -3.8(17) . . . . ?
C4 C9 C10 O2 -176.8(9) . . . . ?
C4 C9 C10 C1 3.8(15) . . . . ?
C13 C14 C15 C18 123.1(12) . . . . ?
C19 C14 C15 C18 -56.2(14) . . . . ?
C13 C14 C15 C17 -117.6(12) . . . . ?
C19 C14 C15 C17 63.1(13) . . . . ?
C13 C14 C15 C16 -0.1(16) . . . . ?
C19 C14 C15 C16 -179.4(10) . . . . ?
C19 C14 C13 C12 -1.0(16) . . . . ?
C15 C14 C13 C12 179.7(11) . . . . ?
C11 C12 C13 C14 0.4(17) . . . . ?
C2 C3 C4 C9 1.5(17) . . . . ?
C2 C3 C4 C5 179.6(11) . . . . ?
C10 C9 C4 C3 -2.6(15) . . . . ?
C10 C9 C4 C5 179.3(10) . . . . ?
C3 C4 C5 C7 25.6(16) . . . . ?
C9 C4 C5 C7 -156.3(11) . . . . ?
C3 C4 C5 C6 -93.6(13) . . . . ?
C9 C4 C5 C6 84.4(13) . . . . ?
C3 C4 C5 C8 144.3(11) . . . . ?
C9 C4 C5 C8 -37.7(15) . . . . ?
C10 O2 B1 O1 9.4(11) . . . . ?
C10 O2 B1 O4 -113.1(10) . . . . ?
C10 O2 B1 O3 129.1(10) . . . . ?
C1 O1 B1 O2 -8.6(12) . . . . ?
C1 O1 B1 O4 114.9(10) . . . . ?
C1 O1 B1 O3 -129.2(10) . . . . ?
C20 O4 B1 O2 -114.9(10) . . . . ?
C20 O4 B1 O1 126.0(10) . . . . ?
C20 O4 B1 O3 6.9(12) . . . . ?
C11 O3 B1 O2 113.4(10) . . . . ?
C11 O3 B1 O1 -129.6(10) . . . . ?
C11 O3 B1 O4 -9.5(12) . . . . ?
C10 C1 C2 C3 2.6(18) . . . . ?
O1 C1 C2 C3 176.3(10) . . . . ?
C4 C3 C2 C1 -1.5(18) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306715
