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#$Date: 2025-03-04 21:34:34 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/33/1573375.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_1573375
loop_
_publ_author_name
'Vyas, Het'
'Gangani, Ashvin J.'
'Mini, Aiswarya'
'Pathil, Melissa'
'Ruth, Austin'
'Sharma, Abhishek'
_publ_section_title
;
 Strain-release enables access to carbonyl conjugated allylic diborons and
 alkenyl boronates having multiple contiguous stereocenters in a one-pot
 process.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              1205
_journal_page_last               1215
_journal_paper_doi               10.1039/d4sc06514j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C22 H28 B N O7'
_chemical_formula_sum            'C22 H28 B N O7'
_chemical_formula_weight         429.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-08-13 deposited with the CCDC.	2024-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.670(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4121(8)
_cell_length_b                   10.4286(5)
_cell_length_c                   13.1111(6)
_cell_measurement_reflns_used    9677
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      74.52
_cell_measurement_theta_min      3.69
_cell_volume                     2241.84(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2019 (Sheldrick 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60423
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.515
_diffrn_reflns_theta_min         5.026
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0346
_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)+(0.0446P)²+0.7962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4403
_reflns_number_total             4575
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06514j2.cif
_cod_data_source_block           hv03-153
_cod_depositor_comments
'Adding full bibliography for 1573374--1573375.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573375
_shelx_shelxl_version_number     2019/1
_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. 
;
_shelx_estimated_absorpt_t_min   0.801
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
B1 B 0.34180(7) 0.39271(11) 0.41057(9) 0.0192(2) Uani 1 1 d . . . . .
N1 N 0.11086(6) 0.47632(9) 0.60613(7) 0.0270(2) Uani 1 1 d . . . . .
O1 O 0.13945(7) 0.37658(9) 0.65353(7) 0.0434(2) Uani 1 1 d . . . . .
O2 O 0.09363(5) 0.57009(8) 0.65103(6) 0.03194(19) Uani 1 1 d . . . . .
O3 O 0.05623(5) 0.40196(7) 0.09900(6) 0.02354(17) Uani 1 1 d . . . . .
O4 O 0.11425(4) 0.60046(7) -0.02911(6) 0.02309(17) Uani 1 1 d . . . . .
O5 O 0.20870(5) 0.44644(8) 0.00667(6) 0.02697(18) Uani 1 1 d . . . . .
O6 O 0.35723(4) 0.26468(7) 0.40687(6) 0.02346(17) Uani 1 1 d . . . . .
O7 O 0.38385(4) 0.44894(7) 0.50797(6) 0.02130(16) Uani 1 1 d . . . . .
C1 C 0.09842(6) 0.48425(10) 0.48987(8) 0.0223(2) Uani 1 1 d . . . . .
C2 C 0.10662(6) 0.37341(10) 0.43590(9) 0.0232(2) Uani 1 1 d . . . . .
H2A H 0.116720 0.292947 0.471947 0.028 Uiso 1 1 calc R U . . .
C3 C 0.09961(6) 0.38377(10) 0.32777(8) 0.0214(2) Uani 1 1 d . . . . .
H3A H 0.104158 0.309153 0.288628 0.026 Uiso 1 1 calc R U . . .
C4 C 0.08591(6) 0.50281(10) 0.27556(8) 0.0192(2) Uani 1 1 d . . . . .
C5 C 0.07427(6) 0.61073(10) 0.33111(9) 0.0223(2) Uani 1 1 d . . . . .
H5A H 0.061831 0.690759 0.294620 0.027 Uiso 1 1 calc R U . . .
C6 C 0.08069(6) 0.60245(10) 0.43957(9) 0.0233(2) Uani 1 1 d . . . . .
H6A H 0.073100 0.675884 0.477991 0.028 Uiso 1 1 calc R U . . .
C7 C 0.08719(6) 0.51429(9) 0.16102(8) 0.0190(2) Uani 1 1 d . . . . .
H7A H 0.053422 0.589698 0.125017 0.023 Uiso 1 1 calc R U . . .
C8 C 0.17538(6) 0.52979(9) 0.15601(8) 0.0177(2) Uani 1 1 d . . . . .
C9 C 0.16206(6) 0.53004(9) 0.03519(8) 0.0194(2) Uani 1 1 d . . . . .
C10 C 0.19616(9) 0.44399(13) -0.10879(9) 0.0362(3) Uani 1 1 d . . . . .
H10A H 0.229621 0.376000 -0.124016 0.054 Uiso 1 1 calc R U . . .
H10B H 0.211915 0.526905 -0.130897 0.054 Uiso 1 1 calc R U . . .
H10C H 0.138504 0.427431 -0.149213 0.054 Uiso 1 1 calc R U . . .
C11 C 0.23227(6) 0.42702(9) 0.22179(8) 0.0183(2) Uani 1 1 d . . . . .
H11A H 0.232331 0.340786 0.198472 0.022 Uiso 1 1 calc R U . . .
C12 C 0.28245(6) 0.47179(10) 0.31658(8) 0.0191(2) Uani 1 1 d . . . . .
C13 C 0.26887(6) 0.61387(10) 0.32717(8) 0.0205(2) Uani 1 1 d . . . . .
H13A H 0.321437 0.660333 0.354547 0.025 Uiso 1 1 calc R U . . .
H13B H 0.237710 0.629516 0.376708 0.025 Uiso 1 1 calc R U . . .
C14 C 0.21933(6) 0.65601(9) 0.20994(8) 0.0195(2) Uani 1 1 d . . . . .
H14A H 0.178831 0.724033 0.209882 0.023 Uiso 1 1 calc R U . . .
C15 C 0.27821(7) 0.70313(11) 0.15616(9) 0.0271(2) Uani 1 1 d . . . . .
H15A H 0.311358 0.640736 0.138281 0.033 Uiso 1 1 calc R U . . .
C16 C 0.28755(8) 0.82282(14) 0.13198(12) 0.0432(3) Uani 1 1 d . . . . .
H16A H 0.255648 0.888328 0.148427 0.052 Uiso 1 1 calc R U . . .
H16B H 0.326226 0.844017 0.098014 0.052 Uiso 1 1 calc R U . . .
C17 C 0.42630(6) 0.23570(10) 0.50493(8) 0.0235(2) Uani 1 1 d . . . . .
C18 C 0.42010(6) 0.34442(10) 0.58315(8) 0.0230(2) Uani 1 1 d . . . . .
C19 C 0.41601(8) 0.10073(11) 0.54175(11) 0.0353(3) Uani 1 1 d . . . . .
H19A H 0.416528 0.039387 0.485358 0.053 Uiso 1 1 calc R U . . .
H19B H 0.363983 0.094431 0.554949 0.053 Uiso 1 1 calc R U . . .
H19C H 0.460868 0.081238 0.608696 0.053 Uiso 1 1 calc R U . . .
C20 C 0.50287(7) 0.24416(11) 0.47321(10) 0.0302(2) Uani 1 1 d . . . . .
H20A H 0.497732 0.185571 0.412832 0.045 Uiso 1 1 calc R U . . .
H20B H 0.550609 0.220208 0.535297 0.045 Uiso 1 1 calc R U . . .
H20C H 0.509412 0.332129 0.451159 0.045 Uiso 1 1 calc R U . . .
C21 C 0.36061(7) 0.31428(13) 0.64254(10) 0.0343(3) Uani 1 1 d . . . . .
H21A H 0.352099 0.391263 0.680257 0.051 Uiso 1 1 calc R U . . .
H21B H 0.383043 0.245731 0.695305 0.051 Uiso 1 1 calc R U . . .
H21C H 0.308428 0.286474 0.590245 0.051 Uiso 1 1 calc R U . . .
C22 C 0.50138(7) 0.39003(12) 0.66205(9) 0.0318(3) Uani 1 1 d . . . . .
H22A H 0.491910 0.458661 0.707482 0.048 Uiso 1 1 calc R U . . .
H22B H 0.535412 0.422523 0.621511 0.048 Uiso 1 1 calc R U . . .
H22C H 0.529190 0.318302 0.707982 0.048 Uiso 1 1 calc R U . . .
H3 H 0.0076(11) 0.4041(15) 0.0827(13) 0.040(4) Uiso 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O6 B1 O7 113.65(9) . . ?
O6 B1 C12 125.27(9) . . ?
O7 B1 C12 121.08(9) . . ?
O1 N1 O2 123.65(9) . . ?
O1 N1 C1 117.78(9) . . ?
O2 N1 C1 118.55(9) . . ?
C7 O3 H3 107.0(12) . . ?
C9 O5 C10 114.37(8) . . ?
B1 O6 C17 106.47(8) . . ?
B1 O7 C18 106.44(8) . . ?
C6 C1 C2 122.96(9) . . ?
C6 C1 N1 118.46(9) . . ?
C2 C1 N1 118.56(9) . . ?
C3 C2 C1 117.91(9) . . ?
C3 C2 H2A 121.0 . . ?
C1 C2 H2A 121.0 . . ?
C2 C3 C4 120.77(9) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 119.50(9) . . ?
C5 C4 C7 120.55(9) . . ?
C3 C4 C7 119.90(9) . . ?
C6 C5 C4 120.59(9) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C1 C6 C5 118.10(9) . . ?
C1 C6 H6A 120.9 . . ?
C5 C6 H6A 120.9 . . ?
O3 C7 C4 111.85(8) . . ?
O3 C7 C8 104.40(8) . . ?
C4 C7 C8 113.04(8) . . ?
O3 C7 H7A 109.1 . . ?
C4 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C11 C8 C9 115.78(8) . . ?
C11 C8 C14 102.17(7) . . ?
C9 C8 C14 110.40(8) . . ?
C11 C8 C7 111.41(8) . . ?
C9 C8 C7 103.63(7) . . ?
C14 C8 C7 113.85(8) . . ?
O4 C9 O5 122.93(9) . . ?
O4 C9 C8 123.58(9) . . ?
O5 C9 C8 113.49(8) . . ?
O5 C10 H10A 109.5 . . ?
O5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C8 112.25(9) . . ?
C12 C11 H11A 123.9 . . ?
C8 C11 H11A 123.9 . . ?
C11 C12 C13 110.67(8) . . ?
C11 C12 B1 127.11(9) . . ?
C13 C12 B1 121.99(9) . . ?
C12 C13 C14 103.78(8) . . ?
C12 C13 H13A 111.0 . . ?
C14 C13 H13A 111.0 . . ?
C12 C13 H13B 111.0 . . ?
C14 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
C15 C14 C13 108.45(8) . . ?
C15 C14 C8 111.60(8) . . ?
C13 C14 C8 103.50(8) . . ?
C15 C14 H14A 111.0 . . ?
C13 C14 H14A 111.0 . . ?
C8 C14 H14A 111.0 . . ?
C16 C15 C14 125.59(12) . . ?
C16 C15 H15A 117.2 . . ?
C14 C15 H15A 117.2 . . ?
C15 C16 H16A 120.0 . . ?
C15 C16 H16B 120.0 . . ?
H16A C16 H16B 120.0 . . ?
O6 C17 C19 108.67(9) . . ?
O6 C17 C20 106.44(8) . . ?
C19 C17 C20 110.33(9) . . ?
O6 C17 C18 102.08(8) . . ?
C19 C17 C18 115.09(9) . . ?
C20 C17 C18 113.44(9) . . ?
O7 C18 C22 108.48(9) . . ?
O7 C18 C21 106.54(8) . . ?
C22 C18 C21 110.73(9) . . ?
O7 C18 C17 102.04(8) . . ?
C22 C18 C17 114.89(9) . . ?
C21 C18 C17 113.34(9) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 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
B1 O6 1.3661(14) . ?
B1 O7 1.3716(13) . ?
B1 C12 1.5522(14) . ?
N1 O1 1.2280(13) . ?
N1 O2 1.2295(13) . ?
N1 C1 1.4680(13) . ?
O3 C7 1.4245(12) . ?
O3 H3 0.801(18) . ?
O4 C9 1.2127(12) . ?
O5 C9 1.3280(12) . ?
O5 C10 1.4551(13) . ?
O6 C17 1.4662(12) . ?
O7 C18 1.4627(12) . ?
C1 C6 1.3829(15) . ?
C1 C2 1.3875(15) . ?
C2 C3 1.3856(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.3988(14) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3919(14) . ?
C4 C7 1.5142(14) . ?
C5 C6 1.3912(15) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.5673(13) . ?
C7 H7A 1.0000 . ?
C8 C11 1.5161(13) . ?
C8 C9 1.5217(13) . ?
C8 C14 1.5666(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.3397(14) . ?
C11 H11A 0.9500 . ?
C12 C13 1.5141(14) . ?
C13 C14 1.5515(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5088(14) . ?
C14 H14A 1.0000 . ?
C15 C16 1.3114(18) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C16 H16B 0.9500 . ?
C17 C19 1.5180(15) . ?
C17 C20 1.5270(15) . ?
C17 C18 1.5567(15) . ?
C18 C22 1.5211(14) . ?
C18 C21 1.5234(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O4 0.801(18) 1.998(18) 2.7964(11) 174.4(16) 3_565 yes
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
O7 B1 O6 C17 -9.94(11) . . . . ?
C12 B1 O6 C17 170.59(9) . . . . ?
O6 B1 O7 C18 -10.67(11) . . . . ?
C12 B1 O7 C18 168.82(9) . . . . ?
O1 N1 C1 C6 -168.31(10) . . . . ?
O2 N1 C1 C6 10.37(14) . . . . ?
O1 N1 C1 C2 10.40(14) . . . . ?
O2 N1 C1 C2 -170.92(10) . . . . ?
C6 C1 C2 C3 2.49(16) . . . . ?
N1 C1 C2 C3 -176.16(9) . . . . ?
C1 C2 C3 C4 0.93(15) . . . . ?
C2 C3 C4 C5 -3.93(15) . . . . ?
C2 C3 C4 C7 173.65(9) . . . . ?
C3 C4 C5 C6 3.63(15) . . . . ?
C7 C4 C5 C6 -173.94(9) . . . . ?
C2 C1 C6 C5 -2.79(16) . . . . ?
N1 C1 C6 C5 175.87(9) . . . . ?
C4 C5 C6 C1 -0.35(15) . . . . ?
C5 C4 C7 O3 -148.38(9) . . . . ?
C3 C4 C7 O3 34.06(12) . . . . ?
C5 C4 C7 C8 94.12(11) . . . . ?
C3 C4 C7 C8 -83.44(11) . . . . ?
O3 C7 C8 C11 -70.70(9) . . . . ?
C4 C7 C8 C11 51.09(11) . . . . ?
O3 C7 C8 C9 54.45(9) . . . . ?
C4 C7 C8 C9 176.24(8) . . . . ?
O3 C7 C8 C14 174.41(7) . . . . ?
C4 C7 C8 C14 -63.81(10) . . . . ?
C10 O5 C9 O4 -1.50(15) . . . . ?
C10 O5 C9 C8 179.26(9) . . . . ?
C11 C8 C9 O4 174.89(9) . . . . ?
C14 C8 C9 O4 -69.68(12) . . . . ?
C7 C8 C9 O4 52.60(12) . . . . ?
C11 C8 C9 O5 -5.88(12) . . . . ?
C14 C8 C9 O5 109.56(9) . . . . ?
C7 C8 C9 O5 -128.17(9) . . . . ?
C9 C8 C11 C12 138.45(9) . . . . ?
C14 C8 C11 C12 18.43(10) . . . . ?
C7 C8 C11 C12 -103.49(10) . . . . ?
C8 C11 C12 C13 -2.09(11) . . . . ?
C8 C11 C12 B1 172.44(9) . . . . ?
O6 B1 C12 C11 6.17(17) . . . . ?
O7 B1 C12 C11 -173.26(10) . . . . ?
O6 B1 C12 C13 -179.87(9) . . . . ?
O7 B1 C12 C13 0.71(14) . . . . ?
C11 C12 C13 C14 -15.45(11) . . . . ?
B1 C12 C13 C14 169.69(9) . . . . ?
C12 C13 C14 C15 -93.04(9) . . . . ?
C12 C13 C14 C8 25.60(9) . . . . ?
C11 C8 C14 C15 90.11(9) . . . . ?
C9 C8 C14 C15 -33.59(11) . . . . ?
C7 C8 C14 C15 -149.65(8) . . . . ?
C11 C8 C14 C13 -26.32(9) . . . . ?
C9 C8 C14 C13 -150.02(8) . . . . ?
C7 C8 C14 C13 93.92(9) . . . . ?
C13 C14 C15 C16 -109.07(13) . . . . ?
C8 C14 C15 C16 137.55(12) . . . . ?
B1 O6 C17 C19 146.61(10) . . . . ?
B1 O6 C17 C20 -94.56(10) . . . . ?
B1 O6 C17 C18 24.60(10) . . . . ?
B1 O7 C18 C22 146.67(9) . . . . ?
B1 O7 C18 C21 -94.08(10) . . . . ?
B1 O7 C18 C17 25.00(10) . . . . ?
O6 C17 C18 O7 -29.93(9) . . . . ?
C19 C17 C18 O7 -147.43(9) . . . . ?
C20 C17 C18 O7 84.16(10) . . . . ?
O6 C17 C18 C22 -147.07(9) . . . . ?
C19 C17 C18 C22 95.42(11) . . . . ?
C20 C17 C18 C22 -32.98(12) . . . . ?
O6 C17 C18 C21 84.22(10) . . . . ?
C19 C17 C18 C21 -33.28(12) . . . . ?
C20 C17 C18 C21 -161.69(9) . . . . ?
