#------------------------------------------------------------------------------
#$Date: 2022-03-02 00:56:46 +0200 (Wed, 02 Mar 2022) $
#$Revision: 273192 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/97/7129770.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_7129770
loop_
_publ_author_name
'Kundu, Gargi'
'Ajithkumar, V. S.'
'Raj, K. Vipin'
'Vanka, Kumar'
'Tothadi, Srinu'
'Sen, Sakya S.'
_publ_section_title
;
 Substitution at sp3 boron of a six-membered NHC·BH3: convenient
 access to a dihydroxyborenium cation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06816D
_journal_year                    2022
_chemical_formula_moiety         'C28 H40 B N2 O4'
_chemical_formula_sum            'C28 H40 B N2 O4'
_chemical_formula_weight         479.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-11-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-22 deposited with the CCDC.	2022-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.325(3)
_cell_length_b                   20.525(5)
_cell_length_c                   10.920(3)
_cell_measurement_reflns_used    8046
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.83
_cell_measurement_theta_min      3.18
_cell_volume                     2762.4(12)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            215531
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.196
_diffrn_reflns_theta_min         1.984
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1001 before and 0.0730 after correction. The Ratio of minimum to maximum transmission is 0.9333. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       needle
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.720
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         4981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.0979
_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)+(0.1704P)²+1.2959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2878
_refine_ls_wR_factor_ref         0.3238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3797
_reflns_number_total             4981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06816d2.cif
_cod_data_source_block           platon_pl
_cod_database_code               7129770
_shelx_shelxl_version_number     2016/6
_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_max   0.994
_shelx_estimated_absorpt_t_min   0.989
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O3(0.6379) O2(0.3621)
3.a Riding coordinates:
 C29(H29A,H29B)
3.b Ternary CH refined with riding coordinates:
 C18(H18), C23(H23)
3.c Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B)
3.d Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C27(H27)
3.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C30(H30A,H30B,
 H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
O1 O 0.2763(2) 0.2849(2) 0.5560(6) 0.184(2) Uani 1 1 d . . . . .
O3 O 0.2331(4) 0.2936(3) 0.7314(5) 0.110(2) Uani 0.6379 1 d . . . . .
N1 N 0.03331(11) 0.19408(6) 0.58840(13) 0.0293(3) Uani 1 1 d . . . . .
O2 O 0.2598(3) 0.30632(19) 0.6604(5) 0.0368(9) Uani 0.3621 1 d . . . . .
C17 C -0.0672(3) 0.07795(17) 0.8496(4) 0.0904(12) Uani 1 1 d . . . . .
H17A H -0.120138 0.079991 0.785241 0.136 Uiso 1 1 calc GR . . . .
H17B H -0.097367 0.095930 0.923267 0.136 Uiso 1 1 calc GR . . . .
H17C H -0.047089 0.033374 0.863564 0.136 Uiso 1 1 calc GR . . . .
C18 C 0.0324(2) 0.11673(12) 0.8129(2) 0.0527(5) Uani 1 1 d . . . . .
H18 H 0.010209 0.162152 0.801024 0.063 Uiso 1 1 calc R . . . .
C19 C 0.07944(16) 0.09241(9) 0.69382(19) 0.0408(4) Uani 1 1 d . . . . .
C20 C 0.08446(13) 0.13038(8) 0.58827(16) 0.0325(4) Uani 1 1 d . . . . .
C21 C 0.1176(4) 0.1151(3) 0.9140(3) 0.1121(17) Uani 1 1 d . . . . .
H21A H 0.088322 0.134307 0.986988 0.168 Uiso 1 1 calc GR . . . .
H21B H 0.180397 0.139232 0.888378 0.168 Uiso 1 1 calc GR . . . .
H21C H 0.137851 0.070777 0.930194 0.168 Uiso 1 1 calc GR . . . .
C22 C 0.0442(4) 0.1250(2) 0.2716(3) 0.1024(14) Uani 1 1 d . . . . .
H22A H 0.060466 0.081540 0.245023 0.154 Uiso 1 1 calc GR . . . .
H22B H 0.043610 0.153728 0.202160 0.154 Uiso 1 1 calc GR . . . .
H22C H -0.025701 0.125674 0.310369 0.154 Uiso 1 1 calc GR . . . .
C23 C 0.1304(2) 0.14760(12) 0.3626(2) 0.0514(5) Uani 1 1 d . . . . .
H23 H 0.112560 0.192464 0.385760 0.062 Uiso 1 1 calc R . . . .
C24 C 0.12738(16) 0.10706(9) 0.47808(19) 0.0399(4) Uani 1 1 d . . . . .
C25 C 0.1202(2) 0.02894(11) 0.6869(2) 0.0556(6) Uani 1 1 d . . . . .
H25 H 0.119054 0.002639 0.756239 0.067 Uiso 1 1 calc R . . . .
C26 C 0.1618(2) 0.00478(11) 0.5794(3) 0.0625(7) Uani 1 1 d . . . . .
H26 H 0.187354 -0.037820 0.576493 0.075 Uiso 1 1 calc R . . . .
C27 C 0.1660(2) 0.04298(11) 0.4763(3) 0.0558(6) Uani 1 1 d . . . . .
H27 H 0.194851 0.026032 0.404303 0.067 Uiso 1 1 calc R . . . .
C28 C -0.08484(15) 0.19073(9) 0.5652(2) 0.0430(5) Uani 1 1 d . . . . .
H28A H -0.123282 0.187563 0.642432 0.052 Uiso 1 1 calc R . . . .
H28B H -0.101189 0.152082 0.517478 0.052 Uiso 1 1 calc R . . . .
C29 C -0.1223(2) 0.250000 0.4973(3) 0.0453(6) Uani 1 2 d S T P . .
H29A H -0.200839 0.250000 0.491327 0.054 Uiso 1 2 d RS T P . .
H29B H -0.092779 0.250000 0.414977 0.054 Uiso 1 2 d RS T P . .
C30 C 0.2433(3) 0.1488(2) 0.3044(4) 0.0982(13) Uani 1 1 d . . . . .
H30A H 0.260262 0.106338 0.272844 0.147 Uiso 1 1 calc GR . . . .
H30B H 0.295999 0.160802 0.365057 0.147 Uiso 1 1 calc GR . . . .
H30C H 0.244381 0.179932 0.238873 0.147 Uiso 1 1 calc GR . . . .
C33 C 0.08745(17) 0.250000 0.60019(19) 0.0264(4) Uani 1 2 d S T P . .
B2 B 0.2202(2) 0.250000 0.6362(3) 0.0410(6) Uani 1 2 d S T P . .
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'
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'
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
O2 O1 O1 110.8(3) . 8_565 ?
O2 O1 B2 59.8(3) . . ?
B2 O1 O1 57.3(3) . 8_565 ?
O2 O3 O3 107.2(5) . 8_565 ?
O2 O3 B2 64.7(3) . . ?
B2 O3 O3 49.6(3) . 8_565 ?
C20 N1 C28 112.66(13) . . ?
C33 N1 C20 123.91(14) . . ?
C33 N1 C28 123.29(14) . . ?
O1 O2 B2 63.4(3) . . ?
O3 O2 O1 139.9(6) . . ?
O3 O2 B2 76.8(4) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C17 C18 H18 108.0 . . ?
C17 C18 C21 110.8(3) . . ?
C19 C18 C17 111.4(2) . . ?
C19 C18 H18 108.0 . . ?
C19 C18 C21 110.6(3) . . ?
C21 C18 H18 108.0 . . ?
C20 C19 C18 123.03(17) . . ?
C20 C19 C25 117.44(19) . . ?
C25 C19 C18 119.53(19) . . ?
C19 C20 N1 118.95(15) . . ?
C19 C20 C24 122.49(17) . . ?
C24 C20 N1 118.25(15) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
C22 C23 H23 107.3 . . ?
C22 C23 C30 111.6(3) . . ?
C24 C23 C22 111.0(2) . . ?
C24 C23 H23 107.3 . . ?
C24 C23 C30 112.2(2) . . ?
C30 C23 H23 107.3 . . ?
C20 C24 C23 122.59(17) . . ?
C27 C24 C20 117.56(19) . . ?
C27 C24 C23 119.83(19) . . ?
C19 C25 H25 119.4 . . ?
C26 C25 C19 121.1(2) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C24 C27 H27 119.6 . . ?
C26 C27 C24 120.8(2) . . ?
C26 C27 H27 119.6 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
N1 C28 C29 110.52(16) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 C28 108.6(2) . 8_565 ?
C28 C29 H29A 109.9 . . ?
C28 C29 H29A 109.9 8_565 . ?
C28 C29 H29B 110.1 8_565 . ?
C28 C29 H29B 110.1 . . ?
H29A C29 H29B 108.2 . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
C23 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C33 N1 118.74(19) . 8_565 ?
N1 C33 B2 120.59(10) 8_565 . ?
N1 C33 B2 120.59(10) . . ?
O1 B2 O1 65.4(6) . 8_565 ?
O1 B2 O3 141.9(3) . 8_565 ?
O1 B2 O3 141.9(3) 8_565 . ?
O1 B2 O3 95.0(4) . . ?
O1 B2 O3 95.0(4) 8_565 8_565 ?
O1 B2 C33 110.6(3) 8_565 . ?
O1 B2 C33 110.6(3) . . ?
O3 B2 O3 80.8(6) . 8_565 ?
O3 B2 C33 106.7(2) . . ?
O3 B2 C33 106.7(2) 8_565 . ?
O2 B2 O1 115.1(4) . 8_565 ?
O2 B2 O1 115.1(4) 8_565 . ?
O2 B2 O1 56.7(3) . . ?
O2 B2 O1 56.7(3) 8_565 8_565 ?
O2 B2 O3 38.5(3) 8_565 8_565 ?
O2 B2 O3 38.5(3) . . ?
O2 B2 O3 112.7(4) 8_565 . ?
O2 B2 O3 112.7(4) . 8_565 ?
O2 B2 O2 128.8(5) 8_565 . ?
O2 B2 C33 114.7(2) . . ?
O2 B2 C33 114.7(2) 8_565 . ?
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
O1 O1 1.432(10) 8_565 ?
O1 O2 1.239(7) . ?
O1 B2 1.326(5) . ?
O3 O3 1.789(11) 8_565 ?
O3 O2 0.882(7) . ?
O3 B2 1.381(4) . ?
N1 C20 1.451(2) . ?
N1 C28 1.480(2) . ?
N1 C33 1.3338(17) . ?
O2 B2 1.282(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C18 1.517(4) . ?
C18 H18 0.9800 . ?
C18 C19 1.508(3) . ?
C18 C21 1.524(5) . ?
C19 C20 1.393(3) . ?
C19 C25 1.398(3) . ?
C20 C24 1.399(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C23 1.527(5) . ?
C23 H23 0.9800 . ?
C23 C24 1.511(3) . ?
C23 C30 1.529(4) . ?
C24 C27 1.399(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(4) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.498(3) . ?
C29 H29A 0.9702 . ?
C29 H29B 0.9694 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C33 B2 1.683(4) . ?
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
O1 O1 O2 O3 -19.2(10) 8_565 . . . ?
O1 O1 O2 B2 -27.3(2) 8_565 . . . ?
O1 O1 B2 O3 146.0(3) 8_565 . . . ?
O1 O1 B2 O3 64.6(7) 8_565 . . 8_565 ?
O1 O1 B2 O2 28.1(3) 8_565 . . 8_565 ?
O1 O1 B2 O2 149.4(3) 8_565 . . . ?
O1 O1 B2 C33 -104.0(3) 8_565 . . . ?
O1 O2 B2 O1 30.8(4) . . . 8_565 ?
O1 O2 B2 O3 174.6(5) . . . . ?
O1 O2 B2 O3 138.3(5) . . . 8_565 ?
O1 O2 B2 O2 97.1(7) . . . 8_565 ?
O1 O2 B2 C33 -99.3(3) . . . . ?
O3 O3 O2 O1 18.8(9) 8_565 . . . ?
O3 O3 O2 B2 26.2(2) 8_565 . . . ?
O3 O3 B2 O1 -86.4(7) 8_565 . . 8_565 ?
O3 O3 B2 O1 -141.9(3) 8_565 . . . ?
O3 O3 B2 O2 -146.4(4) 8_565 . . . ?
O3 O3 B2 O2 -21.9(3) 8_565 . . 8_565 ?
O3 O3 B2 C33 104.8(3) 8_565 . . . ?
O3 O2 B2 O1 -174.6(5) . . . . ?
O3 O2 B2 O1 -143.9(5) . . . 8_565 ?
O3 O2 B2 O3 -36.3(5) . . . 8_565 ?
O3 O2 B2 O2 -77.5(8) . . . 8_565 ?
O3 O2 B2 C33 86.0(5) . . . . ?
N1 C20 C24 C23 5.0(3) . . . . ?
N1 C20 C24 C27 -173.37(18) . . . . ?
N1 C28 C29 C28 -52.7(3) . . . 8_565 ?
N1 C33 B2 O1 -126.8(4) 8_565 . . 8_565 ?
N1 C33 B2 O1 -56.3(4) 8_565 . . . ?
N1 C33 B2 O1 56.3(4) . . . 8_565 ?
N1 C33 B2 O1 126.8(4) . . . . ?
N1 C33 B2 O3 -131.0(4) . . . . ?
N1 C33 B2 O3 45.9(4) 8_565 . . . ?
N1 C33 B2 O3 131.0(4) 8_565 . . 8_565 ?
N1 C33 B2 O3 -45.9(4) . . . 8_565 ?
N1 C33 B2 O2 5.5(5) 8_565 . . . ?
N1 C33 B2 O2 -5.5(5) . . . 8_565 ?
N1 C33 B2 O2 -171.4(4) . . . . ?
N1 C33 B2 O2 171.4(4) 8_565 . . 8_565 ?
O2 O1 B2 O1 -149.4(3) . . . 8_565 ?
O2 O1 B2 O3 -3.3(3) . . . . ?
O2 O1 B2 O3 -84.8(8) . . . 8_565 ?
O2 O1 B2 O2 -121.3(5) . . . 8_565 ?
O2 O1 B2 C33 106.7(3) . . . . ?
O2 O3 B2 O1 60.0(9) . . . 8_565 ?
O2 O3 B2 O1 4.5(5) . . . . ?
O2 O3 B2 O3 146.4(4) . . . 8_565 ?
O2 O3 B2 O2 124.4(6) . . . 8_565 ?
O2 O3 B2 C33 -108.8(4) . . . . ?
C17 C18 C19 C20 116.6(3) . . . . ?
C17 C18 C19 C25 -63.3(3) . . . . ?
C18 C19 C20 N1 -5.9(3) . . . . ?
C18 C19 C20 C24 -179.39(19) . . . . ?
C18 C19 C25 C26 178.8(2) . . . . ?
C19 C20 C24 C23 178.47(19) . . . . ?
C19 C20 C24 C27 0.1(3) . . . . ?
C19 C25 C26 C27 1.1(4) . . . . ?
C20 N1 C28 C29 -147.64(18) . . . . ?
C20 N1 C33 N1 174.25(12) . . . 8_565 ?
C20 N1 C33 B2 -8.8(3) . . . . ?
C20 C19 C25 C26 -1.1(3) . . . . ?
C20 C24 C27 C26 -0.1(3) . . . . ?
C21 C18 C19 C20 -119.7(3) . . . . ?
C21 C18 C19 C25 60.4(3) . . . . ?
C22 C23 C24 C20 -105.3(3) . . . . ?
C22 C23 C24 C27 73.0(3) . . . . ?
C23 C24 C27 C26 -178.5(2) . . . . ?
C25 C19 C20 N1 173.92(18) . . . . ?
C25 C19 C20 C24 0.5(3) . . . . ?
C25 C26 C27 C24 -0.4(4) . . . . ?
C28 N1 C20 C19 -81.9(2) . . . . ?
C28 N1 C20 C24 91.9(2) . . . . ?
C28 N1 C33 N1 -1.2(3) . . . 8_565 ?
C28 N1 C33 B2 175.7(2) . . . . ?
C30 C23 C24 C20 129.1(3) . . . . ?
C30 C23 C24 C27 -52.6(3) . . . . ?
C33 N1 C20 C19 102.2(2) . . . . ?
C33 N1 C20 C24 -84.0(2) . . . . ?
C33 N1 C28 C29 28.3(3) . . . . ?
B2 O1 O2 O3 8.1(8) . . . . ?
B2 O3 O2 O1 -7.5(7) . . . . ?
