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#$Date: 2023-10-25 00:57:44 +0300 (Wed, 25 Oct 2023) $
#$Revision: 287092 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/22/7132255.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_7132255
loop_
_publ_author_name
'Ghorai, Debraj'
'Das, Kanak Kanti'
'Panda, Santanu ​'
_publ_section_title
;
 Carbonyl Group Directed Synthesis of 3-Boryl-3-Substituted Vinyl
 Oxindoles and Tetrasubstituted β-Borylenones
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04788A
_journal_year                    2023
_chemical_formula_sum            'C27 H34 B N O3'
_chemical_formula_weight         431.36
_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-2018/3
_audit_update_record
;
2023-06-01 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                102.292(11)
_cell_angle_beta                 95.249(14)
_cell_angle_gamma                98.197(11)
_cell_formula_units_Z            2
_cell_length_a                   8.867(3)
_cell_length_b                   11.445(4)
_cell_length_c                   12.457(4)
_cell_measurement_reflns_used    1154
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.18
_cell_measurement_theta_min      2.20
_cell_volume                     1212.8(7)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1311
_diffrn_reflns_av_unetI/netI     0.1208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17144
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.339
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0633
_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)+(0.0298P)²+0.1530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2295
_reflns_number_total             4267
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04788a2.cif
_cod_data_source_block           SP_DG_325
_cod_original_cell_volume        1212.8(6)
_cod_database_code               7132255
_shelx_shelxl_version_number     2018/3
_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   0.985
_shelx_estimated_absorpt_t_max   0.989
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
C1 C 0.1907(4) 0.5828(3) 0.9760(3) 0.0560(9) Uani 1 1 d . . . . .
H1A H 0.209417 0.529298 1.024817 0.067 Uiso 1 1 calc R U . . .
H1B H 0.103998 0.543530 0.920674 0.067 Uiso 1 1 calc R U . . .
C2 C 0.1623(4) 0.7035(3) 1.0405(3) 0.0679(11) Uani 1 1 d . . . . .
H2A H 0.053607 0.702894 1.044983 0.081 Uiso 1 1 calc R U . . .
H2B H 0.216805 0.723324 1.114921 0.081 Uiso 1 1 calc R U . . .
C3 C 0.2236(4) 0.7923(3) 0.9748(3) 0.0621(10) Uani 1 1 d . . . . .
H3A H 0.148355 0.792703 0.913324 0.074 Uiso 1 1 calc R U . . .
H3B H 0.250097 0.873687 1.021293 0.074 Uiso 1 1 calc R U . . .
C4 C 0.3645(3) 0.7475(2) 0.9337(3) 0.0485(8) Uani 1 1 d . . . . .
H4A H 0.380310 0.765967 0.862690 0.058 Uiso 1 1 calc R U . . .
H4B H 0.455384 0.783278 0.986242 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3966(3) 0.5303(3) 0.8692(2) 0.0402(7) Uani 1 1 d . . . . .
C6 C 0.5363(3) 0.5485(3) 0.8139(2) 0.0377(7) Uani 1 1 d . . . . .
C7 C 0.5585(3) 0.4395(3) 0.7585(2) 0.0402(7) Uani 1 1 d . . . . .
C8 C 0.6846(3) 0.4192(3) 0.6873(2) 0.0437(8) Uani 1 1 d . . . . .
H8A H 0.728107 0.349396 0.699830 0.052 Uiso 1 1 calc R U . . .
H8B H 0.765565 0.489419 0.707003 0.052 Uiso 1 1 calc R U . . .
C9 C 0.6214(3) 0.3979(3) 0.5654(3) 0.0535(9) Uani 1 1 d . . . . .
H9A H 0.542754 0.326068 0.546671 0.064 Uiso 1 1 calc R U . . .
H9B H 0.572487 0.466031 0.555341 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7387(3) 0.3819(3) 0.4856(2) 0.0430(8) Uani 1 1 d . . . . .
C11 C 0.7788(4) 0.4693(3) 0.4277(3) 0.0524(9) Uani 1 1 d . . . . .
H11 H 0.734947 0.539406 0.439669 0.063 Uiso 1 1 calc R U . . .
C12 C 0.8838(4) 0.4541(3) 0.3516(3) 0.0612(10) Uani 1 1 d . . . . .
H12 H 0.909504 0.513273 0.312519 0.073 Uiso 1 1 calc R U . . .
C13 C 0.9497(4) 0.3502(4) 0.3347(3) 0.0635(10) Uani 1 1 d . . . . .
H13 H 1.020973 0.339534 0.284617 0.076 Uiso 1 1 calc R U . . .
C14 C 0.9097(4) 0.2635(3) 0.3915(3) 0.0662(11) Uani 1 1 d . . . . .
H14 H 0.952913 0.193110 0.379431 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8058(4) 0.2796(3) 0.4667(3) 0.0607(10) Uani 1 1 d . . . . .
H15 H 0.780541 0.220023 0.505541 0.073 Uiso 1 1 calc R U . . .
C16 C 0.6347(3) 0.6683(2) 0.8214(2) 0.0384(7) Uani 1 1 d . . . . .
C17 C 0.7300(3) 0.7285(3) 0.9180(3) 0.0459(8) Uani 1 1 d . . . . .
H17 H 0.730502 0.695682 0.980146 0.055 Uiso 1 1 calc R U . . .
C18 C 0.8244(4) 0.8377(3) 0.9221(3) 0.0569(9) Uani 1 1 d . . . . .
H18 H 0.888465 0.877058 0.986862 0.068 Uiso 1 1 calc R U . . .
C19 C 0.8240(4) 0.8876(3) 0.8320(4) 0.0626(10) Uani 1 1 d . . . . .
H19 H 0.887358 0.960816 0.835651 0.075 Uiso 1 1 calc R U . . .
C20 C 0.7306(4) 0.8302(3) 0.7362(3) 0.0627(10) Uani 1 1 d . . . . .
H20 H 0.729862 0.864565 0.674930 0.075 Uiso 1 1 calc R U . . .
C21 C 0.6370(4) 0.7205(3) 0.7308(3) 0.0502(9) Uani 1 1 d . . . . .
H21 H 0.574774 0.681376 0.665186 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3980(4) 0.1227(3) 0.7428(3) 0.0500(9) Uani 1 1 d . . . . .
C23 C 0.3538(5) 0.0278(3) 0.8093(3) 0.0733(12) Uani 1 1 d . . . . .
H23A H 0.444574 0.014082 0.849704 0.110 Uiso 1 1 calc R U . . .
H23B H 0.304113 -0.046672 0.759688 0.110 Uiso 1 1 calc R U . . .
H23C H 0.284995 0.056492 0.860223 0.110 Uiso 1 1 calc R U . . .
C24 C 0.5205(4) 0.0828(3) 0.6718(3) 0.0701(11) Uani 1 1 d . . . . .
H24A H 0.544516 0.139533 0.626608 0.105 Uiso 1 1 calc R U . . .
H24B H 0.482862 0.003765 0.625143 0.105 Uiso 1 1 calc R U . . .
H24C H 0.611294 0.079930 0.718748 0.105 Uiso 1 1 calc R U . . .
C25 C 0.2618(4) 0.1574(3) 0.6760(3) 0.0467(8) Uani 1 1 d . . . . .
C26 C 0.1182(4) 0.1592(3) 0.7348(3) 0.0742(12) Uani 1 1 d . . . . .
H26A H 0.145184 0.206525 0.809369 0.111 Uiso 1 1 calc R U . . .
H26B H 0.074630 0.077794 0.735930 0.111 Uiso 1 1 calc R U . . .
H26C H 0.044603 0.194394 0.696070 0.111 Uiso 1 1 calc R U . . .
C27 C 0.2189(4) 0.0826(3) 0.5571(3) 0.0694(11) Uani 1 1 d . . . . .
H27A H 0.138111 0.113374 0.520831 0.104 Uiso 1 1 calc R U . . .
H27B H 0.184478 -0.000583 0.557881 0.104 Uiso 1 1 calc R U . . .
H27C H 0.307064 0.088135 0.518027 0.104 Uiso 1 1 calc R U . . .
N1 N 0.3287(3) 0.6151(2) 0.9235(2) 0.0426(6) Uani 1 1 d . . . . .
O1 O 0.4630(2) 0.23583(17) 0.81877(17) 0.0493(6) Uani 1 1 d . . . . .
O2 O 0.3202(2) 0.28034(16) 0.67162(17) 0.0450(6) Uani 1 1 d . . . . .
O3 O 0.3381(2) 0.41810(17) 0.85896(17) 0.0474(6) Uani 1 1 d . . . . .
B1 B 0.4241(4) 0.3336(3) 0.7709(3) 0.0418(9) 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
N1 C1 C2 103.7(2) . . ?
N1 C1 H1A 111.0 . . ?
C2 C1 H1A 111.0 . . ?
N1 C1 H1B 111.0 . . ?
C2 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C3 C2 C1 103.9(3) . . ?
C3 C2 H2A 111.0 . . ?
C1 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C4 C3 C2 104.6(3) . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
C2 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
N1 C4 C3 103.3(2) . . ?
N1 C4 H4A 111.1 . . ?
C3 C4 H4A 111.1 . . ?
N1 C4 H4B 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
O3 C5 N1 119.0(3) . . ?
O3 C5 C6 114.2(3) . . ?
N1 C5 C6 126.8(3) . . ?
C7 C6 C5 107.9(2) . . ?
C7 C6 C16 126.9(3) . . ?
C5 C6 C16 125.2(3) . . ?
C6 C7 C8 124.6(3) . . ?
C6 C7 B1 111.0(3) . . ?
C8 C7 B1 124.3(3) . . ?
C7 C8 C9 110.0(2) . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C8 115.1(3) . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C15 C10 C11 118.3(3) . . ?
C15 C10 C9 121.3(3) . . ?
C11 C10 C9 120.3(3) . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 121.3(3) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C21 C16 C17 118.0(3) . . ?
C21 C16 C6 120.8(3) . . ?
C17 C16 C6 121.2(3) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 121.2(3) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
O1 C22 C24 108.0(3) . . ?
O1 C22 C23 108.7(3) . . ?
C24 C22 C23 109.0(3) . . ?
O1 C22 C25 102.5(2) . . ?
C24 C22 C25 112.9(3) . . ?
C23 C22 C25 115.3(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 C26 107.9(3) . . ?
O2 C25 C27 107.9(3) . . ?
C26 C25 C27 109.5(3) . . ?
O2 C25 C22 102.4(2) . . ?
C26 C25 C22 113.4(3) . . ?
C27 C25 C22 115.2(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 N1 C1 120.6(2) . . ?
C5 N1 C4 128.0(2) . . ?
C1 N1 C4 111.2(2) . . ?
C22 O1 B1 108.5(2) . . ?
B1 O2 C25 107.4(2) . . ?
C5 O3 B1 109.1(2) . . ?
O2 B1 O1 107.3(2) . . ?
O2 B1 C7 114.5(3) . . ?
O1 B1 C7 119.7(3) . . ?
O2 B1 O3 109.6(3) . . ?
O1 B1 O3 107.8(2) . . ?
C7 B1 O3 97.1(2) . . ?
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
C1 N1 1.477(4) . ?
C1 C2 1.510(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.509(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.508(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N1 1.479(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O3 1.289(3) . ?
C5 N1 1.313(4) . ?
C5 C6 1.482(4) . ?
C6 C7 1.342(4) . ?
C6 C16 1.496(4) . ?
C7 C8 1.503(4) . ?
C7 B1 1.617(4) . ?
C8 C9 1.525(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.506(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.374(4) . ?
C10 C11 1.379(4) . ?
C11 C12 1.390(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.362(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.385(4) . ?
C16 C17 1.390(4) . ?
C17 C18 1.390(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.368(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O1 1.439(3) . ?
C22 C24 1.522(5) . ?
C22 C23 1.529(4) . ?
C22 C25 1.549(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O2 1.443(3) . ?
C25 C26 1.526(5) . ?
C25 C27 1.528(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O1 B1 1.444(4) . ?
O2 B1 1.436(4) . ?
O3 B1 1.622(4) . ?
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
C4 H4B O1 0.97 2.53 3.269(4) 132.6 2_667 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
N1 C1 C2 C3 29.7(4) . . . . ?
C1 C2 C3 C4 -37.3(4) . . . . ?
C2 C3 C4 N1 29.4(3) . . . . ?
O3 C5 C6 C7 4.9(4) . . . . ?
N1 C5 C6 C7 -173.7(3) . . . . ?
O3 C5 C6 C16 -174.1(3) . . . . ?
N1 C5 C6 C16 7.3(5) . . . . ?
C5 C6 C7 C8 177.2(3) . . . . ?
C16 C6 C7 C8 -3.7(5) . . . . ?
C5 C6 C7 B1 1.5(3) . . . . ?
C16 C6 C7 B1 -179.4(3) . . . . ?
C6 C7 C8 C9 -101.0(3) . . . . ?
B1 C7 C8 C9 74.1(4) . . . . ?
C7 C8 C9 C10 177.4(3) . . . . ?
C8 C9 C10 C15 70.3(4) . . . . ?
C8 C9 C10 C11 -111.1(3) . . . . ?
C15 C10 C11 C12 0.3(5) . . . . ?
C9 C10 C11 C12 -178.2(3) . . . . ?
C10 C11 C12 C13 -0.5(5) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C11 C10 C15 C14 -0.4(5) . . . . ?
C9 C10 C15 C14 178.1(3) . . . . ?
C13 C14 C15 C10 0.7(6) . . . . ?
C7 C6 C16 C21 71.5(4) . . . . ?
C5 C6 C16 C21 -109.6(3) . . . . ?
C7 C6 C16 C17 -106.4(4) . . . . ?
C5 C6 C16 C17 72.4(4) . . . . ?
C21 C16 C17 C18 -0.2(4) . . . . ?
C6 C16 C17 C18 177.8(3) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C17 C16 C21 C20 -0.5(4) . . . . ?
C6 C16 C21 C20 -178.5(3) . . . . ?
C19 C20 C21 C16 0.8(5) . . . . ?
O1 C22 C25 O2 33.9(3) . . . . ?
C24 C22 C25 O2 -82.0(3) . . . . ?
C23 C22 C25 O2 151.8(3) . . . . ?
O1 C22 C25 C26 -82.1(3) . . . . ?
C24 C22 C25 C26 162.0(3) . . . . ?
C23 C22 C25 C26 35.8(4) . . . . ?
O1 C22 C25 C27 150.7(2) . . . . ?
C24 C22 C25 C27 34.8(4) . . . . ?
C23 C22 C25 C27 -91.4(3) . . . . ?
O3 C5 N1 C1 2.4(4) . . . . ?
C6 C5 N1 C1 -179.1(3) . . . . ?
O3 C5 N1 C4 -172.0(3) . . . . ?
C6 C5 N1 C4 6.5(5) . . . . ?
C2 C1 N1 C5 173.0(3) . . . . ?
C2 C1 N1 C4 -11.7(4) . . . . ?
C3 C4 N1 C5 163.9(3) . . . . ?
C3 C4 N1 C1 -11.0(3) . . . . ?
C24 C22 O1 B1 94.5(3) . . . . ?
C23 C22 O1 B1 -147.4(3) . . . . ?
C25 C22 O1 B1 -24.9(3) . . . . ?
C26 C25 O2 B1 89.0(3) . . . . ?
C27 C25 O2 B1 -152.8(3) . . . . ?
C22 C25 O2 B1 -30.9(3) . . . . ?
N1 C5 O3 B1 169.8(3) . . . . ?
C6 C5 O3 B1 -8.9(3) . . . . ?
C25 O2 B1 O1 16.4(3) . . . . ?
C25 O2 B1 C7 151.9(2) . . . . ?
C25 O2 B1 O3 -100.4(2) . . . . ?
C22 O1 B1 O2 6.6(3) . . . . ?
C22 O1 B1 C7 -126.1(3) . . . . ?
C22 O1 B1 O3 124.6(2) . . . . ?
C6 C7 B1 O2 109.5(3) . . . . ?
C8 C7 B1 O2 -66.2(4) . . . . ?
C6 C7 B1 O1 -121.0(3) . . . . ?
C8 C7 B1 O1 63.3(4) . . . . ?
C6 C7 B1 O3 -5.8(3) . . . . ?
C8 C7 B1 O3 178.5(3) . . . . ?
C5 O3 B1 O2 -110.5(3) . . . . ?
C5 O3 B1 O1 133.0(3) . . . . ?
C5 O3 B1 C7 8.6(3) . . . . ?
