#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:55:35 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299058 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/02/7160272.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_7160272
loop_
_publ_author_name
'Lenhard, Marola S.'
'Winter, Johannes'
'Sandvoß, Alexander'
'Gálvez-Vázquez, María de Jesús'
'Schollmeyer, Dieter'
'Waldvogel, Siegfried R.'
_publ_section_title
;
 Simple and versatile electrochemical synthesis of highly substituted
 2,1-benzisoxazoles.
;
_journal_issue                   10
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/d4ob01875c
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C10 H9 Br N2 O2'
_chemical_formula_sum            'C10 H9 Br N2 O2'
_chemical_formula_weight         269.10
_chemical_name_systematic
;
3-(N-Acetylaminomethyl)-5-bromo-benzo[c]isoxazol
;
_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
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-10-07 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                72.973(5)
_cell_angle_beta                 80.305(5)
_cell_angle_gamma                82.117(5)
_cell_formula_units_Z            4
_cell_length_a                   8.6341(5)
_cell_length_b                   9.4095(6)
_cell_length_c                   13.5968(8)
_cell_measurement_reflns_used    13360
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      3.07
_cell_volume                     1036.60(11)
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        'X-Area Integrate 1.77.0.0 (STOE, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2014 (Shelxdrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9184
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.894
_diffrn_reflns_theta_min         3.069
_diffrn_source                   'sealed X-ray tube, 12x0.4mm long-fine focus'
_exptl_absorpt_coefficient_mu    3.946
_exptl_absorpt_correction_T_max  0.4233
_exptl_absorpt_correction_T_min  0.0989
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in F. R. Ahmed (Editor), 
"Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.690
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²+1.7947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4329
_reflns_number_total             4937
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob01875c2.cif
_cod_data_source_block           5ac
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Dual' was changed to
'dual' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7160272.cif.
;
_cod_database_code               7160272
_shelx_shelxl_version_number     2019/3
_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   0.172
_shelx_estimated_absorpt_t_max   0.491
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
Br1A Br 0.66366(4) 1.00258(4) 0.15154(3) 0.02763(11) Uani 1 1 d . . . . .
C1A C 0.7911(4) 0.4039(4) 0.2588(2) 0.0233(6) Uani 1 1 d . . . . .
C2A C 0.7282(4) 0.5429(4) 0.2094(2) 0.0227(6) Uani 1 1 d . . . . .
C3A C 0.7376(4) 0.6892(4) 0.2159(2) 0.0237(6) Uani 1 1 d . . . . .
H3A H 0.797558 0.707353 0.262780 0.028 Uiso 1 1 calc R U . . .
C4A C 0.6559(4) 0.8021(4) 0.1513(3) 0.0240(6) Uani 1 1 d . . . . .
C5A C 0.5631(4) 0.7779(4) 0.0810(3) 0.0276(7) Uani 1 1 d . . . . .
H5A H 0.506989 0.861075 0.038887 0.033 Uiso 1 1 calc R U . . .
C6A C 0.5530(4) 0.6391(4) 0.0727(3) 0.0287(7) Uani 1 1 d . . . . .
H6A H 0.491357 0.623929 0.025641 0.034 Uiso 1 1 calc R U . . .
C7A C 0.6389(4) 0.5170(4) 0.1376(3) 0.0238(6) Uani 1 1 d . . . . .
N8A N 0.6464(4) 0.3734(4) 0.1426(2) 0.0300(6) Uani 1 1 d . . . . .
O9A O 0.7430(3) 0.3022(3) 0.22051(19) 0.0272(5) Uani 1 1 d . . . . .
C10A C 0.8892(4) 0.3450(4) 0.3449(3) 0.0260(7) Uani 1 1 d . . . . .
H10A H 0.958357 0.256446 0.333828 0.031 Uiso 1 1 calc R U . . .
H10B H 0.957599 0.421917 0.343706 0.031 Uiso 1 1 calc R U . . .
N11A N 0.7934(3) 0.3035(3) 0.4464(2) 0.0252(6) Uani 1 1 d . . . . .
H11A H 0.771607 0.210288 0.474091 0.030 Uiso 1 1 calc R U . . .
C12A C 0.7382(4) 0.4053(4) 0.4978(3) 0.0274(7) Uani 1 1 d . . . . .
O13A O 0.7671(4) 0.5370(3) 0.4620(2) 0.0362(6) Uani 1 1 d . . . . .
C14A C 0.6372(5) 0.3510(4) 0.6004(3) 0.0352(8) Uani 1 1 d . . . . .
H14A H 0.533013 0.407319 0.598575 0.053 Uiso 1 1 calc R U . . .
H14B H 0.687304 0.365639 0.655805 0.053 Uiso 1 1 calc R U . . .
H14C H 0.625629 0.244612 0.613623 0.053 Uiso 1 1 calc R U . . .
Br1B Br 0.86197(4) 1.17492(4) 0.84329(3) 0.02745(11) Uani 1 1 d . . . . .
C1B C 0.6986(4) 0.7052(4) 0.7449(3) 0.0245(6) Uani 1 1 d . . . . .
C2B C 0.7628(4) 0.7843(4) 0.7954(2) 0.0227(6) Uani 1 1 d . . . . .
C3B C 0.7635(4) 0.9380(4) 0.7869(2) 0.0235(6) Uani 1 1 d . . . . .
H3B H 0.706937 1.013192 0.739175 0.028 Uiso 1 1 calc R U . . .
C4B C 0.8496(4) 0.9723(4) 0.8507(2) 0.0234(6) Uani 1 1 d . . . . .
C5B C 0.9337(4) 0.8608(4) 0.9244(2) 0.0261(7) Uani 1 1 d . . . . .
H5B H 0.990857 0.891327 0.967398 0.031 Uiso 1 1 calc R U . . .
C6B C 0.9341(4) 0.7133(4) 0.9346(3) 0.0273(7) Uani 1 1 d . . . . .
H6B H 0.990108 0.640288 0.983773 0.033 Uiso 1 1 calc R U . . .
C7B C 0.8470(4) 0.6714(4) 0.8685(3) 0.0248(6) Uani 1 1 d . . . . .
N8B N 0.8371(4) 0.5357(4) 0.8621(2) 0.0308(6) Uani 1 1 d . . . . .
O9B O 0.7413(3) 0.5588(3) 0.78240(19) 0.0279(5) Uani 1 1 d . . . . .
C10B C 0.6060(4) 0.7489(4) 0.6549(3) 0.0251(6) Uani 1 1 d . . . . .
H10C H 0.535248 0.670726 0.662770 0.030 Uiso 1 1 calc R U . . .
H10D H 0.539375 0.843197 0.655279 0.030 Uiso 1 1 calc R U . . .
N11B N 0.7081(4) 0.7686(3) 0.5561(2) 0.0261(6) Uani 1 1 d . . . . .
H11B H 0.731093 0.693535 0.528307 0.031 Uiso 1 1 calc R U . . .
C12B C 0.7675(4) 0.8985(4) 0.5068(3) 0.0285(7) Uani 1 1 d . . . . .
O13B O 0.7384(4) 1.0070(3) 0.5431(2) 0.0400(7) Uani 1 1 d . . . . .
C14B C 0.8750(5) 0.9047(5) 0.4063(3) 0.0339(8) Uani 1 1 d . . . . .
H14D H 0.826520 0.975809 0.348888 0.051 Uiso 1 1 calc R U . . .
H14E H 0.891841 0.805446 0.394661 0.051 Uiso 1 1 calc R U . . .
H14F H 0.976582 0.936859 0.410141 0.051 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'
Br Br -0.2901 2.4595 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 1 0.3485
0 -2 -1 0.3485
1 0 -1 0.2475
-1 0 1 0.2475
0 0 1 0.1065
0 0 -1 0.1065
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
O9A C1A C2A 108.7(3) . . ?
O9A C1A C10A 116.8(3) . . ?
C2A C1A C10A 134.3(3) . . ?
C1A C2A C3A 134.2(3) . . ?
C1A C2A C7A 104.4(3) . . ?
C3A C2A C7A 121.4(3) . . ?
C4A C3A C2A 116.3(3) . . ?
C4A C3A H3A 121.8 . . ?
C2A C3A H3A 121.8 . . ?
C3A C4A C5A 123.0(3) . . ?
C3A C4A Br1A 119.8(3) . . ?
C5A C4A Br1A 117.1(3) . . ?
C6A C5A C4A 121.8(3) . . ?
C6A C5A H5A 119.1 . . ?
C4A C5A H5A 119.1 . . ?
C5A C6A C7A 117.3(3) . . ?
C5A C6A H6A 121.3 . . ?
C7A C6A H6A 121.3 . . ?
N8A C7A C6A 127.7(3) . . ?
N8A C7A C2A 112.1(3) . . ?
C6A C7A C2A 120.1(3) . . ?
C7A N8A O9A 104.2(3) . . ?
C1A O9A N8A 110.5(3) . . ?
N11A C10A C1A 112.3(3) . . ?
N11A C10A H10A 109.2 . . ?
C1A C10A H10A 109.2 . . ?
N11A C10A H10B 109.2 . . ?
C1A C10A H10B 109.2 . . ?
H10A C10A H10B 107.9 . . ?
C12A N11A C10A 120.8(3) . . ?
C12A N11A H11A 119.6 . . ?
C10A N11A H11A 119.6 . . ?
O13A C12A N11A 121.6(3) . . ?
O13A C12A C14A 122.1(3) . . ?
N11A C12A C14A 116.3(3) . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
O9B C1B C2B 109.5(3) . . ?
O9B C1B C10B 116.6(3) . . ?
C2B C1B C10B 133.7(3) . . ?
C1B C2B C3B 134.8(3) . . ?
C1B C2B C7B 103.7(3) . . ?
C3B C2B C7B 121.4(3) . . ?
C4B C3B C2B 116.5(3) . . ?
C4B C3B H3B 121.8 . . ?
C2B C3B H3B 121.8 . . ?
C3B C4B C5B 122.8(3) . . ?
C3B C4B Br1B 119.8(3) . . ?
C5B C4B Br1B 117.5(3) . . ?
C6B C5B C4B 121.9(3) . . ?
C6B C5B H5B 119.0 . . ?
C4B C5B H5B 119.0 . . ?
C5B C6B C7B 117.5(3) . . ?
C5B C6B H6B 121.2 . . ?
C7B C6B H6B 121.2 . . ?
N8B C7B C6B 127.6(3) . . ?
N8B C7B C2B 112.5(3) . . ?
C6B C7B C2B 119.8(3) . . ?
C7B N8B O9B 104.1(3) . . ?
C1B O9B N8B 110.2(3) . . ?
N11B C10B C1B 111.9(3) . . ?
N11B C10B H10C 109.2 . . ?
C1B C10B H10C 109.2 . . ?
N11B C10B H10D 109.2 . . ?
C1B C10B H10D 109.2 . . ?
H10C C10B H10D 107.9 . . ?
C12B N11B C10B 121.3(3) . . ?
C12B N11B H11B 119.4 . . ?
C10B N11B H11B 119.4 . . ?
O13B C12B N11B 121.6(3) . . ?
O13B C12B C14B 121.9(3) . . ?
N11B C12B C14B 116.5(3) . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 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
Br1A C4A 1.898(3) . ?
C1A O9A 1.354(4) . ?
C1A C2A 1.368(5) . ?
C1A C10A 1.490(5) . ?
C2A C3A 1.419(5) . ?
C2A C7A 1.431(5) . ?
C3A C4A 1.362(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.429(5) . ?
C5A C6A 1.358(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.430(5) . ?
C6A H6A 0.9500 . ?
C7A N8A 1.326(5) . ?
N8A O9A 1.412(4) . ?
C10A N11A 1.459(4) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
N11A C12A 1.338(4) . ?
N11A H11A 0.8800 . ?
C12A O13A 1.235(4) . ?
C12A C14A 1.504(5) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
Br1B C4B 1.897(3) . ?
C1B O9B 1.344(4) . ?
C1B C2B 1.369(5) . ?
C1B C10B 1.500(5) . ?
C2B C3B 1.417(5) . ?
C2B C7B 1.435(5) . ?
C3B C4B 1.363(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.432(5) . ?
C5B C6B 1.354(5) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.430(5) . ?
C6B H6B 0.9500 . ?
C7B N8B 1.320(5) . ?
N8B O9B 1.421(4) . ?
C10B N11B 1.454(4) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
N11B C12B 1.335(4) . ?
N11B H11B 0.8800 . ?
C12B O13B 1.237(4) . ?
C12B C14B 1.507(5) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 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
C5A H5A Br1A 0.95 3.06 3.905(4) 149.5 2_675 yes
N11A H11A O13B 0.88 1.91 2.783(4) 174.5 1_545 yes
C3B H3B O13B 0.95 2.65 3.225(4) 119.3 . yes
C5B H5B Br1B 0.95 2.93 3.781(3) 150.1 2_777 yes
N11B H11B O13A 0.88 1.91 2.785(4) 175.4 . yes
C14B H14D Br1A 0.98 3.17 3.997(4) 143.7 . 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
O9A C1A C2A C3A -179.4(3) . . . . ?
C10A C1A C2A C3A 4.1(6) . . . . ?
O9A C1A C2A C7A -0.3(3) . . . . ?
C10A C1A C2A C7A -176.8(3) . . . . ?
C1A C2A C3A C4A 179.7(3) . . . . ?
C7A C2A C3A C4A 0.7(4) . . . . ?
C2A C3A C4A C5A 0.8(5) . . . . ?
C2A C3A C4A Br1A -178.7(2) . . . . ?
C3A C4A C5A C6A -1.3(5) . . . . ?
Br1A C4A C5A C6A 178.2(3) . . . . ?
C4A C5A C6A C7A 0.2(5) . . . . ?
C5A C6A C7A N8A -180.0(3) . . . . ?
C5A C6A C7A C2A 1.3(5) . . . . ?
C1A C2A C7A N8A 0.0(4) . . . . ?
C3A C2A C7A N8A 179.3(3) . . . . ?
C1A C2A C7A C6A 178.9(3) . . . . ?
C3A C2A C7A C6A -1.8(5) . . . . ?
C6A C7A N8A O9A -178.5(3) . . . . ?
C2A C7A N8A O9A 0.3(3) . . . . ?
C2A C1A O9A N8A 0.5(3) . . . . ?
C10A C1A O9A N8A 177.7(3) . . . . ?
C7A N8A O9A C1A -0.5(3) . . . . ?
O9A C1A C10A N11A -85.9(4) . . . . ?
C2A C1A C10A N11A 90.3(4) . . . . ?
C1A C10A N11A C12A -85.1(4) . . . . ?
C10A N11A C12A O13A -0.6(5) . . . . ?
C10A N11A C12A C14A 178.4(3) . . . . ?
O9B C1B C2B C3B 177.4(3) . . . . ?
C10B C1B C2B C3B 3.0(7) . . . . ?
O9B C1B C2B C7B -0.8(3) . . . . ?
C10B C1B C2B C7B -175.2(3) . . . . ?
C1B C2B C3B C4B -177.2(3) . . . . ?
C7B C2B C3B C4B 0.7(4) . . . . ?
C2B C3B C4B C5B -1.0(5) . . . . ?
C2B C3B C4B Br1B 178.6(2) . . . . ?
C3B C4B C5B C6B 0.6(5) . . . . ?
Br1B C4B C5B C6B -179.0(3) . . . . ?
C4B C5B C6B C7B 0.1(5) . . . . ?
C5B C6B C7B N8B 176.7(3) . . . . ?
C5B C6B C7B C2B -0.4(5) . . . . ?
C1B C2B C7B N8B 0.9(4) . . . . ?
C3B C2B C7B N8B -177.6(3) . . . . ?
C1B C2B C7B C6B 178.4(3) . . . . ?
C3B C2B C7B C6B -0.1(5) . . . . ?
C6B C7B N8B O9B -177.9(3) . . . . ?
C2B C7B N8B O9B -0.6(4) . . . . ?
C2B C1B O9B N8B 0.4(4) . . . . ?
C10B C1B O9B N8B 175.9(3) . . . . ?
C7B N8B O9B C1B 0.1(3) . . . . ?
O9B C1B C10B N11B -86.0(3) . . . . ?
C2B C1B C10B N11B 88.2(5) . . . . ?
C1B C10B N11B C12B -85.8(4) . . . . ?
C10B N11B C12B O13B 0.1(6) . . . . ?
C10B N11B C12B C14B 178.5(3) . . . . ?
