#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:59:26 +0300 (Fri, 05 May 2023) $
#$Revision: 283400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062354.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_7062354
loop_
_publ_author_name
'Shekhovtsov, Nikita A.'
'Nikolaenkova, Elena B.'
'Ryadun, Alexey A.'
'Vorobyeva, Sofia N.'
'Krivopalov, Viktor P.'
'Bushuev, Mark B.'
_publ_section_title
;
 Dual emission of ESIPT-capable
 2-(2-hydroxyphenyl)-4-(1H-pyrazol-1-yl)pyrimidines: interplay of
 fluorescence and phosphorescence
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6361
_journal_page_last               6377
_journal_paper_doi               10.1039/D3NJ00570D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C26 H20 N4 O'
_chemical_formula_sum            'C26 H20 N4 O'
_chemical_formula_weight         404.46
_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     iterative
_audit_creation_date             2023-01-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-01-27 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.126(3)
_cell_angle_beta                 113.697(3)
_cell_angle_gamma                109.740(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0306(9)
_cell_length_b                   10.1285(9)
_cell_length_c                   12.2622(10)
_cell_measurement_reflns_used    4864
_cell_measurement_temperature    250.0
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.20
_cell_volume                     1042.06(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      250.0
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         1.869
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0561 before and 0.0471 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    1.289
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0451
_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)+(0.0704P)²+0.0829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2924
_reflns_number_total             4276
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj00570d2.cif
_cod_data_source_block           bch_l60
_cod_depositor_comments
'Adding full bibliography for 7062353--7062354.cif.'
_cod_database_code               7062354
_shelx_shelxl_version_number     2017/1
_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_max   0.998
_shelx_estimated_absorpt_t_min   0.994
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C14(H14), C19(H19), C6(H6), C22(H22), C18(H18), C15(H15), C16(H16),
 C17(H17), C5(H5), C3(H3), C23(H23), C4(H4), C26(H26), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
N2 N 0.27737(14) 0.49381(13) 0.70608(11) 0.0428(3) Uani 1 1 d . . . . .
O1 O 0.10177(17) 0.78577(15) 0.52302(11) 0.0676(4) Uani 1 1 d . . . . .
H1 H 0.131395 0.728619 0.497216 0.101 Uiso 1 1 calc R U . . .
N3 N 0.35588(15) 0.30194(14) 0.71399(11) 0.0433(3) Uani 1 1 d . . . . .
N1 N 0.21100(15) 0.58760(14) 0.52804(11) 0.0454(3) Uani 1 1 d . . . . .
N4 N 0.43211(15) 0.23497(14) 0.67430(11) 0.0463(3) Uani 1 1 d . . . . .
C11 C 0.30834(17) 0.40037(16) 0.64930(13) 0.0408(3) Uani 1 1 d . . . . .
C7 C 0.22777(17) 0.58441(16) 0.64198(13) 0.0416(4) Uani 1 1 d . . . . .
C20 C 0.47727(18) 0.16038(16) 0.75616(13) 0.0433(4) Uani 1 1 d . . . . .
C13 C 0.26990(18) 0.31171(16) 0.88287(13) 0.0418(4) Uani 1 1 d . . . . .
C8 C 0.24805(18) 0.49442(17) 0.47399(13) 0.0452(4) Uani 1 1 d . . . . .
C12 C 0.35349(17) 0.26867(16) 0.82089(13) 0.0419(4) Uani 1 1 d . . . . .
C1 C 0.18874(17) 0.68759(17) 0.70131(14) 0.0445(4) Uani 1 1 d . . . . .
C10 C 0.29772(18) 0.39707(17) 0.53272(13) 0.0461(4) Uani 1 1 d . . . . .
H10 H 0.323354 0.331231 0.495651 0.055 Uiso 1 1 calc R U . . .
C21 C 0.56115(18) 0.07111(17) 0.74163(14) 0.0469(4) Uani 1 1 d . . . . .
C14 C 0.35159(19) 0.37583(17) 1.00752(14) 0.0471(4) Uani 1 1 d . . . . .
H14 H 0.459786 0.393563 1.050869 0.056 Uiso 1 1 calc R U . . .
C19 C 0.43152(18) 0.17987(17) 0.84900(14) 0.0460(4) Uani 1 1 d . . . . .
H19 H 0.451344 0.139090 0.917332 0.055 Uiso 1 1 calc R U . . .
C6 C 0.21138(19) 0.69269(18) 0.82212(15) 0.0509(4) Uani 1 1 d . . . . .
H6 H 0.251198 0.629860 0.864159 0.061 Uiso 1 1 calc R U . . .
C22 C 0.6161(2) 0.07900(19) 0.65360(15) 0.0541(4) Uani 1 1 d . . . . .
H22 H 0.599100 0.142136 0.601986 0.065 Uiso 1 1 calc R U . . .
C18 C 0.10812(19) 0.28119(19) 0.82124(15) 0.0524(4) Uani 1 1 d . . . . .
H18 H 0.050357 0.236646 0.736894 0.063 Uiso 1 1 calc R U . . .
C2 C 0.12865(19) 0.78225(18) 0.63990(16) 0.0519(4) Uani 1 1 d . . . . .
C15 C 0.2757(2) 0.41397(19) 1.06874(15) 0.0538(4) Uani 1 1 d . . . . .
H15 H 0.333303 0.460282 1.152729 0.065 Uiso 1 1 calc R U . . .
C16 C 0.1168(2) 0.38450(19) 1.00744(16) 0.0564(4) Uani 1 1 d . . . . .
H16 H 0.065238 0.410505 1.049114 0.068 Uiso 1 1 calc R U . . .
C9 C 0.2306(2) 0.5008(2) 0.34776(14) 0.0573(4) Uani 1 1 d . . . . .
H9A H 0.136238 0.517822 0.301260 0.086 Uiso 1 1 calc R U . . .
H9B H 0.220875 0.409955 0.306962 0.086 Uiso 1 1 calc R U . . .
H9C H 0.323345 0.578871 0.353166 0.086 Uiso 1 1 calc R U . . .
C17 C 0.0329(2) 0.3163(2) 0.88401(17) 0.0598(5) Uani 1 1 d . . . . .
H17 H -0.076707 0.293707 0.842421 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1765(2) 0.7878(2) 0.88062(17) 0.0605(5) Uani 1 1 d . . . . .
H5 H 0.193440 0.790520 0.962062 0.073 Uiso 1 1 calc R U . . .
C3 C 0.0918(2) 0.87637(19) 0.69981(18) 0.0627(5) Uani 1 1 d . . . . .
H3 H 0.049650 0.938416 0.658484 0.075 Uiso 1 1 calc R U . . .
C23 C 0.6949(2) -0.0045(2) 0.64113(17) 0.0647(5) Uani 1 1 d . . . . .
H23 H 0.730905 0.001700 0.581003 0.078 Uiso 1 1 calc R U . . .
C4 C 0.1165(2) 0.8793(2) 0.81864(19) 0.0669(5) Uani 1 1 d . . . . .
H4 H 0.092271 0.944229 0.858257 0.080 Uiso 1 1 calc R U . . .
C26 C 0.5867(2) -0.0232(2) 0.81558(18) 0.0665(5) Uani 1 1 d . . . . .
H26 H 0.549057 -0.031462 0.874737 0.080 Uiso 1 1 calc R U . . .
C24 C 0.7211(3) -0.0965(2) 0.71601(19) 0.0740(6) Uani 1 1 d . . . . .
H24 H 0.775446 -0.153107 0.707758 0.089 Uiso 1 1 calc R U . . .
C25 C 0.6673(3) -0.1056(2) 0.8032(2) 0.0841(7) Uani 1 1 d . . . . .
H25 H 0.685578 -0.168404 0.854971 0.101 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'
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
C11 N2 C7 115.98(13) . . ?
C2 O1 H1 109.5 . . ?
N4 N3 C11 116.93(11) . . ?
N4 N3 C12 111.67(12) . . ?
C12 N3 C11 131.08(12) . . ?
C7 N1 C8 117.90(13) . . ?
C20 N4 N3 105.03(12) . . ?
N2 C11 N3 116.60(12) . . ?
N2 C11 C10 123.46(14) . . ?
C10 C11 N3 119.94(13) . . ?
N2 C7 C1 117.42(13) . . ?
N1 C7 N2 124.85(14) . . ?
N1 C7 C1 117.73(14) . . ?
N4 C20 C21 120.36(13) . . ?
N4 C20 C19 110.77(13) . . ?
C19 C20 C21 128.86(14) . . ?
C14 C13 C12 119.32(14) . . ?
C14 C13 C18 118.75(14) . . ?
C18 C13 C12 121.80(13) . . ?
N1 C8 C10 120.85(14) . . ?
N1 C8 C9 117.14(14) . . ?
C10 C8 C9 122.01(14) . . ?
N3 C12 C13 126.07(13) . . ?
C19 C12 N3 105.50(13) . . ?
C19 C12 C13 128.22(13) . . ?
C6 C1 C7 119.71(14) . . ?
C6 C1 C2 118.44(15) . . ?
C2 C1 C7 121.85(14) . . ?
C11 C10 H10 121.5 . . ?
C8 C10 C11 116.92(14) . . ?
C8 C10 H10 121.5 . . ?
C22 C21 C20 121.29(14) . . ?
C26 C21 C20 120.34(15) . . ?
C26 C21 C22 118.36(16) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.72(15) . . ?
C15 C14 H14 119.6 . . ?
C20 C19 H19 126.5 . . ?
C12 C19 C20 107.03(13) . . ?
C12 C19 H19 126.5 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.35(17) . . ?
C5 C6 H6 119.3 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.82(17) . . ?
C23 C22 H22 119.6 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 119.96(15) . . ?
C17 C18 H18 120.0 . . ?
O1 C2 C1 123.21(15) . . ?
O1 C2 C3 117.31(16) . . ?
C3 C2 C1 119.48(16) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.21(15) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.60(15) . . ?
C17 C16 H16 120.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C18 C17 C16 120.71(16) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.46(18) . . ?
C4 C5 H5 120.3 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.60(18) . . ?
C4 C3 H3 119.7 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.25(18) . . ?
C24 C23 H23 119.9 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.65(17) . . ?
C3 C4 H4 119.7 . . ?
C21 C26 H26 119.8 . . ?
C21 C26 C25 120.43(18) . . ?
C25 C26 H26 119.8 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.59(18) . . ?
C25 C24 H24 120.2 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.54(19) . . ?
C24 C25 H25 119.7 . . ?
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
N2 C11 1.3246(18) . ?
N2 C7 1.3436(19) . ?
O1 H1 0.8300 . ?
O1 C2 1.353(2) . ?
N3 N4 1.3725(16) . ?
N3 C11 1.4077(19) . ?
N3 C12 1.3842(18) . ?
N1 C7 1.3426(18) . ?
N1 C8 1.3466(19) . ?
N4 C20 1.3259(19) . ?
C11 C10 1.3872(19) . ?
C7 C1 1.473(2) . ?
C20 C21 1.473(2) . ?
C20 C19 1.412(2) . ?
C13 C12 1.477(2) . ?
C13 C14 1.386(2) . ?
C13 C18 1.394(2) . ?
C8 C10 1.373(2) . ?
C8 C9 1.495(2) . ?
C12 C19 1.358(2) . ?
C1 C6 1.400(2) . ?
C1 C2 1.407(2) . ?
C10 H10 0.9400 . ?
C21 C22 1.391(2) . ?
C21 C26 1.380(2) . ?
C14 H14 0.9400 . ?
C14 C15 1.381(2) . ?
C19 H19 0.9400 . ?
C6 H6 0.9400 . ?
C6 C5 1.377(2) . ?
C22 H22 0.9400 . ?
C22 C23 1.376(2) . ?
C18 H18 0.9400 . ?
C18 C17 1.377(2) . ?
C2 C3 1.393(2) . ?
C15 H15 0.9400 . ?
C15 C16 1.370(2) . ?
C16 H16 0.9400 . ?
C16 C17 1.382(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C17 H17 0.9400 . ?
C5 H5 0.9400 . ?
C5 C4 1.382(3) . ?
C3 H3 0.9400 . ?
C3 C4 1.373(3) . ?
C23 H23 0.9400 . ?
C23 C24 1.370(3) . ?
C4 H4 0.9400 . ?
C26 H26 0.9400 . ?
C26 C25 1.382(3) . ?
C24 H24 0.9400 . ?
C24 C25 1.374(3) . ?
C25 H25 0.9400 . ?
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
N2 C11 C10 C8 -1.8(2) . . . . ?
N2 C7 C1 C6 3.0(2) . . . . ?
N2 C7 C1 C2 -176.93(14) . . . . ?
O1 C2 C3 C4 -179.74(16) . . . . ?
N3 N4 C20 C21 178.73(13) . . . . ?
N3 N4 C20 C19 -0.45(16) . . . . ?
N3 C11 C10 C8 178.92(13) . . . . ?
N3 C12 C19 C20 -0.81(17) . . . . ?
N1 C7 C1 C6 -177.08(13) . . . . ?
N1 C7 C1 C2 3.0(2) . . . . ?
N1 C8 C10 C11 -0.3(2) . . . . ?
N4 N3 C11 N2 -161.31(12) . . . . ?
N4 N3 C11 C10 18.0(2) . . . . ?
N4 N3 C12 C13 -174.47(14) . . . . ?
N4 N3 C12 C19 0.58(17) . . . . ?
N4 C20 C21 C22 9.7(2) . . . . ?
N4 C20 C21 C26 -170.12(16) . . . . ?
N4 C20 C19 C12 0.82(18) . . . . ?
C11 N2 C7 N1 -1.3(2) . . . . ?
C11 N2 C7 C1 178.64(13) . . . . ?
C11 N3 N4 C20 174.12(12) . . . . ?
C11 N3 C12 C13 12.4(2) . . . . ?
C11 N3 C12 C19 -172.55(15) . . . . ?
C7 N2 C11 N3 -178.17(12) . . . . ?
C7 N2 C11 C10 2.6(2) . . . . ?
C7 N1 C8 C10 1.5(2) . . . . ?
C7 N1 C8 C9 -179.24(14) . . . . ?
C7 C1 C6 C5 179.88(14) . . . . ?
C7 C1 C2 O1 0.2(2) . . . . ?
C7 C1 C2 C3 179.17(14) . . . . ?
C20 C21 C22 C23 179.73(15) . . . . ?
C20 C21 C26 C25 -179.10(17) . . . . ?
C13 C12 C19 C20 174.09(15) . . . . ?
C13 C14 C15 C16 2.1(2) . . . . ?
C13 C18 C17 C16 1.3(3) . . . . ?
C8 N1 C7 N2 -0.7(2) . . . . ?
C8 N1 C7 C1 179.36(13) . . . . ?
C12 N3 N4 C20 -0.08(16) . . . . ?
C12 N3 C11 N2 11.5(2) . . . . ?
C12 N3 C11 C10 -169.18(15) . . . . ?
C12 C13 C14 C15 -178.35(14) . . . . ?
C12 C13 C18 C17 176.54(15) . . . . ?
C1 C6 C5 C4 0.6(3) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C21 C20 C19 C12 -178.27(15) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C21 C26 C25 C24 -1.0(3) . . . . ?
C14 C13 C12 N3 -130.03(16) . . . . ?
C14 C13 C12 C19 56.1(2) . . . . ?
C14 C13 C18 C17 0.8(2) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C19 C20 C21 C22 -171.28(16) . . . . ?
C19 C20 C21 C26 8.9(3) . . . . ?
C6 C1 C2 O1 -179.73(15) . . . . ?
C6 C1 C2 C3 -0.8(2) . . . . ?
C6 C5 C4 C3 -0.2(3) . . . . ?
C22 C21 C26 C25 1.1(3) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C18 C13 C12 N3 54.2(2) . . . . ?
C18 C13 C12 C19 -119.69(19) . . . . ?
C18 C13 C14 C15 -2.5(2) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C15 C16 C17 C18 -1.7(3) . . . . ?
C9 C8 C10 C11 -179.52(15) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C26 C21 C22 C23 -0.4(3) . . . . ?
