#------------------------------------------------------------------------------
#$Date: 2023-05-09 01:49:08 +0300 (Tue, 09 May 2023) $
#$Revision: 283602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712969.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_7712969
loop_
_publ_author_name
'Arumugam, Ramar'
'Nayak, Prakash'
'Dey, Bijoy'
'Kannan, Ramkumar'
'Venkatasubbaiah, Krishnan'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 2-Hydroxyphenyl Benzimidazoles and their Boron Complexes: Synthesis,
 Structure, Aggregation-Induced Emission and Picric acid Sensing
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01199B
_journal_year                    2023
_chemical_formula_moiety         'C27 H20 Br N3 O'
_chemical_formula_sum            'C27 H20 Br N3 O'
_chemical_formula_weight         482.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-05 deposited with the CCDC.	2023-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.521(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9686(4)
_cell_length_b                   25.0587(15)
_cell_length_c                   14.3483(11)
_cell_measurement_reflns_used    3634
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.9580
_cell_measurement_theta_min      2.8250
_cell_volume                     2139.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13804
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.824
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       Block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0447P)²+0.3044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3037
_reflns_number_total             4333
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01199b2.cif
_cod_data_source_block           Ligand1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712969
_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   0.772
_shelx_estimated_absorpt_t_max   0.829
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Br Br 1.01410(5) 0.66868(2) 0.97603(2) 0.06355(15) Uani 1 1 d . . . . .
N2 N 0.1709(3) 0.44690(7) 0.68714(14) 0.0352(5) Uani 1 1 d . . . . .
O003 O -0.3145(3) 0.33470(7) 0.75214(16) 0.0584(5) Uani 1 1 d . . . . .
H003 H -0.214095 0.333646 0.716314 0.088 Uiso 1 1 calc R U . . .
N3 N 0.1663(3) 0.66746(7) 0.72317(16) 0.0387(5) Uani 1 1 d . . . . .
N1 N 0.0625(3) 0.36133(7) 0.68319(15) 0.0390(5) Uani 1 1 d . . . . .
C26 C 0.3257(4) 0.58589(8) 0.75135(16) 0.0325(5) Uani 1 1 d . . . . .
C27 C 0.3362(4) 0.53057(9) 0.74486(17) 0.0344(6) Uani 1 1 d . . . . .
H27 H 0.458366 0.511934 0.772892 0.041 Uiso 1 1 calc R U . . .
C25 C 0.4691(4) 0.62585(9) 0.79769(17) 0.0342(6) Uani 1 1 d . . . . .
C14 C 0.1636(4) 0.50410(8) 0.69647(18) 0.0358(6) Uani 1 1 d . . . . .
C1 C 0.0349(4) 0.40867(9) 0.72187(17) 0.0341(5) Uani 1 1 d . . . . .
C17 C 0.1400(4) 0.61311(9) 0.70670(17) 0.0348(6) Uani 1 1 d . . . . .
C20 C 0.3639(4) 0.67541(9) 0.77779(18) 0.0371(6) Uani 1 1 d . . . . .
C7 C 0.2259(4) 0.36835(9) 0.62068(18) 0.0386(6) Uani 1 1 d . . . . .
C2 C 0.2956(4) 0.42130(9) 0.62271(17) 0.0362(6) Uani 1 1 d . . . . .
C8 C -0.1228(4) 0.41718(9) 0.79356(17) 0.0368(6) Uani 1 1 d . . . . .
C24 C 0.6667(4) 0.62369(10) 0.85568(17) 0.0388(6) Uani 1 1 d . . . . .
H24 H 0.739363 0.591434 0.869014 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6495(5) 0.71980(10) 0.87150(18) 0.0454(7) Uani 1 1 d . . . . .
H22 H 0.712823 0.750882 0.897337 0.054 Uiso 1 1 calc R U . . .
C15 C -0.0183(4) 0.53145(10) 0.65167(19) 0.0420(6) Uani 1 1 d . . . . .
H15 H -0.131476 0.512386 0.618151 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7510(5) 0.67086(10) 0.89266(18) 0.0423(6) Uani 1 1 d . . . . .
C21 C 0.4567(5) 0.72270(9) 0.81289(19) 0.0430(6) Uani 1 1 d . . . . .
H21 H 0.390431 0.755407 0.797191 0.052 Uiso 1 1 calc R U . . .
C16 C -0.0323(4) 0.58610(10) 0.65637(19) 0.0416(6) Uani 1 1 d . . . . .
H16 H -0.153557 0.604369 0.626765 0.050 Uiso 1 1 calc R U . . .
C13 C -0.2939(4) 0.37945(10) 0.80382(19) 0.0432(6) Uani 1 1 d . . . . .
C18 C 0.0066(4) 0.70896(10) 0.6917(2) 0.0464(7) Uani 1 1 d . . . . .
H18A H 0.001323 0.735637 0.740416 0.056 Uiso 1 1 calc R U . . .
H18B H -0.141940 0.693304 0.681519 0.056 Uiso 1 1 calc R U . . .
C9 C -0.1034(5) 0.45969(10) 0.85623(19) 0.0474(7) Uani 1 1 d . . . . .
H9 H 0.012567 0.484171 0.852356 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3239(5) 0.33241(10) 0.5626(2) 0.0480(7) Uani 1 1 d . . . . .
H6 H 0.280851 0.296736 0.560346 0.058 Uiso 1 1 calc R U . . .
C3 C 0.4590(4) 0.44060(11) 0.5688(2) 0.0476(7) Uani 1 1 d . . . . .
H3 H 0.502791 0.476217 0.571246 0.057 Uiso 1 1 calc R U . . .
C12 C -0.4483(5) 0.38804(12) 0.8698(2) 0.0582(8) Uani 1 1 d . . . . .
H12 H -0.568055 0.364624 0.873808 0.070 Uiso 1 1 calc R U . . .
C5 C 0.4869(5) 0.35126(14) 0.5083(2) 0.0563(8) Uani 1 1 d . . . . .
H5 H 0.553887 0.327805 0.468631 0.068 Uiso 1 1 calc R U . . .
C10 C -0.2523(6) 0.46617(12) 0.9236(2) 0.0586(8) Uani 1 1 d . . . . .
H10 H -0.235803 0.494518 0.965453 0.070 Uiso 1 1 calc R U . . .
C4 C 0.5542(5) 0.40451(13) 0.5112(2) 0.0576(8) Uani 1 1 d . . . . .
H4 H 0.665058 0.415864 0.473633 0.069 Uiso 1 1 calc R U . . .
C11 C -0.4248(6) 0.43071(14) 0.9289(2) 0.0662(9) Uani 1 1 d . . . . .
H11 H -0.527944 0.435742 0.973419 0.079 Uiso 1 1 calc R U . . .
C19 C 0.0653(5) 0.73558(12) 0.6035(2) 0.0606(8) Uani 1 1 d . . . . .
H19A H 0.070640 0.709409 0.554821 0.091 Uiso 1 1 calc R U . . .
H19B H 0.209479 0.752503 0.613762 0.091 Uiso 1 1 calc R U . . .
H19C H -0.046404 0.761923 0.585191 0.091 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'
Br Br -0.2901 2.4595 '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
C1 N2 C2 106.38(18) . . ?
C1 N2 C14 129.54(19) . . ?
C2 N2 C14 122.92(19) . . ?
C13 O003 H003 109.5 . . ?
C20 N3 C17 108.59(19) . . ?
C20 N3 C18 125.6(2) . . ?
C17 N3 C18 125.7(2) . . ?
C1 N1 C7 105.92(18) . . ?
C27 C26 C17 119.3(2) . . ?
C27 C26 C25 133.9(2) . . ?
C17 C26 C25 106.82(19) . . ?
C14 C27 C26 118.7(2) . . ?
C14 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C24 C25 C20 119.9(2) . . ?
C24 C25 C26 133.8(2) . . ?
C20 C25 C26 106.2(2) . . ?
C27 C14 C15 121.5(2) . . ?
C27 C14 N2 120.1(2) . . ?
C15 C14 N2 118.3(2) . . ?
N1 C1 N2 112.1(2) . . ?
N1 C1 C8 122.2(2) . . ?
N2 C1 C8 125.7(2) . . ?
C16 C17 N3 129.6(2) . . ?
C16 C17 C26 121.6(2) . . ?
N3 C17 C26 108.8(2) . . ?
N3 C20 C21 129.0(2) . . ?
N3 C20 C25 109.6(2) . . ?
C21 C20 C25 121.4(3) . . ?
N1 C7 C6 131.1(2) . . ?
N1 C7 C2 109.4(2) . . ?
C6 C7 C2 119.5(2) . . ?
C3 C2 N2 130.6(2) . . ?
C3 C2 C7 123.1(2) . . ?
N2 C2 C7 106.3(2) . . ?
C9 C8 C13 118.0(2) . . ?
C9 C8 C1 122.7(2) . . ?
C13 C8 C1 119.2(2) . . ?
C23 C24 C25 117.7(2) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 H24 121.1 . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C24 C23 C22 122.3(3) . . ?
C24 C23 Br 118.5(2) . . ?
C22 C23 Br 119.2(2) . . ?
C22 C21 C20 118.0(2) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C15 C16 C17 117.8(2) . . ?
C15 C16 H16 121.1 . . ?
C17 C16 H16 121.1 . . ?
O003 C13 C12 118.0(2) . . ?
O003 C13 C8 122.5(2) . . ?
C12 C13 C8 119.5(3) . . ?
N3 C18 C19 112.9(2) . . ?
N3 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
N3 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C5 C6 C7 117.9(2) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C4 C3 C2 116.7(3) . . ?
C4 C3 H3 121.6 . . ?
C2 C3 H3 121.6 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Br C23 1.898(3) . ?
N2 C1 1.374(3) . ?
N2 C2 1.388(3) . ?
N2 C14 1.441(3) . ?
O003 C13 1.345(3) . ?
O003 H003 0.8200 . ?
N3 C20 1.378(3) . ?
N3 C17 1.389(3) . ?
N3 C18 1.458(3) . ?
N1 C1 1.325(3) . ?
N1 C7 1.387(3) . ?
C26 C27 1.391(3) . ?
C26 C17 1.411(3) . ?
C26 C25 1.445(3) . ?
C27 C14 1.368(3) . ?
C27 H27 0.9300 . ?
C25 C24 1.390(4) . ?
C25 C20 1.411(3) . ?
C14 C15 1.397(3) . ?
C1 C8 1.464(3) . ?
C17 C16 1.386(4) . ?
C20 C21 1.386(3) . ?
C7 C6 1.388(4) . ?
C7 C2 1.390(3) . ?
C2 C3 1.379(3) . ?
C8 C9 1.393(4) . ?
C8 C13 1.408(3) . ?
C24 C23 1.375(3) . ?
C24 H24 0.9300 . ?
C22 C21 1.372(4) . ?
C22 C23 1.391(4) . ?
C22 H22 0.9300 . ?
C15 C16 1.374(3) . ?
C15 H15 0.9300 . ?
C21 H21 0.9300 . ?
C16 H16 0.9300 . ?
C13 C12 1.389(4) . ?
C18 C19 1.497(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C9 C10 1.374(4) . ?
C9 H9 0.9300 . ?
C6 C5 1.377(4) . ?
C6 H6 0.9300 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9300 . ?
C12 C11 1.364(5) . ?
C12 H12 0.9300 . ?
C5 C4 1.393(5) . ?
C5 H5 0.9300 . ?
C10 C11 1.367(5) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C11 H11 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
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
C17 C26 C27 C14 -1.1(3) . . . . ?
C25 C26 C27 C14 177.8(2) . . . . ?
C27 C26 C25 C24 -2.7(5) . . . . ?
C17 C26 C25 C24 176.3(2) . . . . ?
C27 C26 C25 C20 -179.6(3) . . . . ?
C17 C26 C25 C20 -0.7(3) . . . . ?
C26 C27 C14 C15 1.8(4) . . . . ?
C26 C27 C14 N2 179.0(2) . . . . ?
C1 N2 C14 C27 114.6(3) . . . . ?
C2 N2 C14 C27 -79.5(3) . . . . ?
C1 N2 C14 C15 -68.2(3) . . . . ?
C2 N2 C14 C15 97.8(3) . . . . ?
C7 N1 C1 N2 0.6(3) . . . . ?
C7 N1 C1 C8 -178.9(2) . . . . ?
C2 N2 C1 N1 -0.9(3) . . . . ?
C14 N2 C1 N1 166.9(2) . . . . ?
C2 N2 C1 C8 178.6(2) . . . . ?
C14 N2 C1 C8 -13.6(4) . . . . ?
C20 N3 C17 C16 179.5(2) . . . . ?
C18 N3 C17 C16 2.1(4) . . . . ?
C20 N3 C17 C26 -0.4(3) . . . . ?
C18 N3 C17 C26 -177.7(2) . . . . ?
C27 C26 C17 C16 -0.1(3) . . . . ?
C25 C26 C17 C16 -179.2(2) . . . . ?
C27 C26 C17 N3 179.8(2) . . . . ?
C25 C26 C17 N3 0.6(3) . . . . ?
C17 N3 C20 C21 -178.7(2) . . . . ?
C18 N3 C20 C21 -1.4(4) . . . . ?
C17 N3 C20 C25 -0.1(3) . . . . ?
C18 N3 C20 C25 177.3(2) . . . . ?
C24 C25 C20 N3 -177.0(2) . . . . ?
C26 C25 C20 N3 0.5(3) . . . . ?
C24 C25 C20 C21 1.8(4) . . . . ?
C26 C25 C20 C21 179.2(2) . . . . ?
C1 N1 C7 C6 178.6(3) . . . . ?
C1 N1 C7 C2 -0.1(3) . . . . ?
C1 N2 C2 C3 -178.9(3) . . . . ?
C14 N2 C2 C3 12.4(4) . . . . ?
C1 N2 C2 C7 0.8(3) . . . . ?
C14 N2 C2 C7 -168.0(2) . . . . ?
N1 C7 C2 C3 179.2(2) . . . . ?
C6 C7 C2 C3 0.4(4) . . . . ?
N1 C7 C2 N2 -0.4(3) . . . . ?
C6 C7 C2 N2 -179.3(2) . . . . ?
N1 C1 C8 C9 158.0(2) . . . . ?
N2 C1 C8 C9 -21.5(4) . . . . ?
N1 C1 C8 C13 -18.2(4) . . . . ?
N2 C1 C8 C13 162.3(2) . . . . ?
C20 C25 C24 C23 0.8(3) . . . . ?
C26 C25 C24 C23 -175.8(2) . . . . ?
C27 C14 C15 C16 -1.4(4) . . . . ?
N2 C14 C15 C16 -178.6(2) . . . . ?
C25 C24 C23 C22 -2.1(4) . . . . ?
C25 C24 C23 Br 177.53(17) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C21 C22 C23 Br -178.77(19) . . . . ?
C23 C22 C21 C20 1.7(4) . . . . ?
N3 C20 C21 C22 175.5(2) . . . . ?
C25 C20 C21 C22 -3.0(4) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
N3 C17 C16 C15 -179.3(2) . . . . ?
C26 C17 C16 C15 0.5(4) . . . . ?
C9 C8 C13 O003 -174.2(2) . . . . ?
C1 C8 C13 O003 2.2(4) . . . . ?
C9 C8 C13 C12 5.5(4) . . . . ?
C1 C8 C13 C12 -178.1(2) . . . . ?
C20 N3 C18 C19 85.6(3) . . . . ?
C17 N3 C18 C19 -97.4(3) . . . . ?
C13 C8 C9 C10 -2.8(4) . . . . ?
C1 C8 C9 C10 -179.0(3) . . . . ?
N1 C7 C6 C5 -179.1(3) . . . . ?
C2 C7 C6 C5 -0.5(4) . . . . ?
N2 C2 C3 C4 179.5(3) . . . . ?
C7 C2 C3 C4 -0.1(4) . . . . ?
O003 C13 C12 C11 175.0(3) . . . . ?
C8 C13 C12 C11 -4.7(4) . . . . ?
C7 C6 C5 C4 0.4(4) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C6 C5 C4 C3 -0.1(5) . . . . ?
C13 C12 C11 C10 1.0(5) . . . . ?
C9 C10 C11 C12 1.8(5) . . . . ?
