#------------------------------------------------------------------------------
#$Date: 2022-09-02 10:12:44 +0300 (Fri, 02 Sep 2022) $
#$Revision: 277578 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/57/8105741.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_8105741
loop_
_publ_author_name
'Wei, Wei'
'Wu, Qiong'
'Jin, Tong-Yin'
'Zhang, Ya-Zhai'
'Xuan, Zhao-Kun'
'Zhang, Heng-Qiang'
_publ_section_title
;
 Crystal structure of
 (Z)-4-[(p-tolylamino)(furan-2-yl)methylene]-3-phenyl-1-1-p-tolyl-1H-phenyl-1H-pyrazol-5(4H)-one,
 C28H23N3O2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              527
_journal_page_last               529
_journal_paper_doi               10.1515/ncrs-2022-0086
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C28 H23 N3 O2'
_chemical_formula_sum            'C28 H23 N3 O2'
_chemical_formula_weight         433.49
_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   mixed
_cell_angle_alpha                92.027(9)
_cell_angle_beta                 99.837(9)
_cell_angle_gamma                93.597(8)
_cell_formula_units_Z            2
_cell_length_a                   7.6590(7)
_cell_length_b                   11.8598(12)
_cell_length_c                   12.4954(14)
_cell_measurement_reflns_used    1905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6240
_cell_measurement_theta_min      3.9200
_cell_volume                     1114.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2018/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8538
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.446
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             456.0
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0508
_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)+(0.0524P)²+0.2086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1317
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3024
_reflns_number_total             4388
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0086_suppl.cif
_cod_data_source_block           exp_5367
_cod_database_code               8105741
_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. 
;
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 0.0002(2) 0.05579(16) 0.64870(16) 0.0396(5) Uani 1 1 d . . . . .
C2 C 0.0382(3) -0.05326(16) 0.62514(16) 0.0447(5) Uani 1 1 d . . . . .
H2 H 0.155547 -0.071278 0.629315 0.054 Uiso 1 1 calc R U . . .
C3 C -0.0977(3) -0.13536(17) 0.59544(17) 0.0496(5) Uani 1 1 d . . . . .
H3 H -0.070840 -0.208723 0.579189 0.059 Uiso 1 1 calc R U . . .
C4 C -0.2733(3) -0.11177(18) 0.58910(17) 0.0505(5) Uani 1 1 d . . . . .
C5 C -0.3083(3) -0.00191(19) 0.61306(19) 0.0549(6) Uani 1 1 d . . . . .
H5 H -0.425645 0.016003 0.609275 0.066 Uiso 1 1 calc R U . . .
C6 C -0.1740(3) 0.08212(18) 0.64249(17) 0.0493(5) Uani 1 1 d . . . . .
H6 H -0.200563 0.155729 0.657978 0.059 Uiso 1 1 calc R U . . .
C7 C -0.4243(3) -0.2077(2) 0.5567(2) 0.0660(7) Uani 1 1 d . . . . .
H7A H -0.535330 -0.180404 0.568312 0.099 Uiso 1 1 calc R U . . .
H7B H -0.398245 -0.271387 0.600587 0.099 Uiso 1 1 calc R U . . .
H7C H -0.432246 -0.230254 0.481427 0.099 Uiso 1 1 calc R U . . .
C8 C 0.3004(2) 0.13005(16) 0.74587(16) 0.0405(5) Uani 1 1 d . . . . .
C9 C 0.3843(2) 0.24296(15) 0.75952(16) 0.0399(5) Uani 1 1 d . . . . .
C10 C 0.2538(2) 0.31304(16) 0.70561(16) 0.0393(4) Uani 1 1 d . . . . .
C11 C 0.2539(2) 0.43778(16) 0.70690(17) 0.0420(5) Uani 1 1 d . . . . .
C12 C 0.2937(3) 0.50002(17) 0.80455(19) 0.0517(6) Uani 1 1 d . . . . .
H12 H 0.325973 0.463223 0.868709 0.062 Uiso 1 1 calc R U . . .
C13 C 0.2863(3) 0.61552(19) 0.8083(2) 0.0634(7) Uani 1 1 d . . . . .
H13 H 0.312007 0.656344 0.874636 0.076 Uiso 1 1 calc R U . . .
C14 C 0.2408(3) 0.6705(2) 0.7138(3) 0.0692(7) Uani 1 1 d . . . . .
H14 H 0.237282 0.748747 0.716074 0.083 Uiso 1 1 calc R U . . .
C15 C 0.2006(3) 0.6107(2) 0.6164(2) 0.0697(7) Uani 1 1 d . . . . .
H15 H 0.169524 0.648332 0.552622 0.084 Uiso 1 1 calc R U . . .
C16 C 0.2059(3) 0.49392(18) 0.6122(2) 0.0556(6) Uani 1 1 d . . . . .
H16 H 0.177273 0.453369 0.545721 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5542(2) 0.26726(16) 0.81862(16) 0.0403(5) Uani 1 1 d . . . . .
C18 C 0.6509(2) 0.37537(17) 0.81142(17) 0.0438(5) Uani 1 1 d . . . . .
C19 C 0.6824(3) 0.43177(19) 0.7252(2) 0.0602(6) Uani 1 1 d . . . . .
H19 H 0.639546 0.411220 0.652537 0.072 Uiso 1 1 calc R U . . .
C20 C 0.7935(3) 0.5286(2) 0.7661(3) 0.0821(9) Uani 1 1 d . . . . .
H20 H 0.838439 0.584342 0.725700 0.099 Uiso 1 1 calc R U . . .
C21 C 0.8208(3) 0.5243(2) 0.8726(3) 0.0812(9) Uani 1 1 d . . . . .
H21 H 0.889878 0.578351 0.920001 0.097 Uiso 1 1 calc R U . . .
C22 C 0.8039(2) 0.18327(16) 0.93897(16) 0.0398(5) Uani 1 1 d . . . . .
C23 C 0.8263(3) 0.12474(17) 1.03329(17) 0.0466(5) Uani 1 1 d . . . . .
H23 H 0.727838 0.091969 1.057914 0.056 Uiso 1 1 calc R U . . .
C24 C 0.9940(3) 0.11485(18) 1.09091(17) 0.0502(5) Uani 1 1 d . . . . .
H24 H 1.007266 0.074783 1.154106 0.060 Uiso 1 1 calc R U . . .
C25 C 1.1426(3) 0.16264(17) 1.05749(17) 0.0461(5) Uani 1 1 d . . . . .
C26 C 1.1174(3) 0.21994(17) 0.96197(17) 0.0461(5) Uani 1 1 d . . . . .
H26 H 1.216048 0.252422 0.937359 0.055 Uiso 1 1 calc R U . . .
C27 C 0.9511(2) 0.23034(17) 0.90231(16) 0.0442(5) Uani 1 1 d . . . . .
H27 H 0.938016 0.268619 0.838045 0.053 Uiso 1 1 calc R U . . .
C28 C 1.3255(3) 0.1524(2) 1.1203(2) 0.0706(7) Uani 1 1 d . . . . .
H28A H 1.405001 0.136832 1.070879 0.106 Uiso 1 1 calc R U . . .
H28B H 1.322803 0.091891 1.169181 0.106 Uiso 1 1 calc R U . . .
H28C H 1.365857 0.221994 1.161232 0.106 Uiso 1 1 calc R U . . .
H3A H 0.556(3) 0.121(2) 0.8739(19) 0.073(7) Uiso 1 1 d . . . . .
N1 N 0.1405(2) 0.14062(13) 0.67961(13) 0.0410(4) Uani 1 1 d . . . . .
N2 N 0.1102(2) 0.25321(13) 0.65883(13) 0.0425(4) Uani 1 1 d . . . . .
N3 N 0.6282(2) 0.18772(15) 0.88100(15) 0.0471(4) Uani 1 1 d . . . . .
O1 O 0.35499(17) 0.04123(11) 0.78503(12) 0.0513(4) Uani 1 1 d . . . . .
O2 O 0.7348(2) 0.43048(13) 0.90490(13) 0.0630(5) 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'
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
C2 C1 C6 119.94(18) . .
C2 C1 N1 119.80(17) . .
C6 C1 N1 120.26(17) . .
C3 C2 C1 119.75(19) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 121.7(2) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 117.58(19) . .
C5 C4 C7 122.2(2) . .
C3 C4 C7 120.2(2) . .
C4 C5 C6 121.8(2) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C1 C6 C5 119.3(2) . .
C1 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O1 C8 N1 126.13(18) . .
O1 C8 C9 129.29(17) . .
N1 C8 C9 104.58(15) . .
C17 C9 C10 132.52(18) . .
C17 C9 C8 122.37(16) . .
C10 C9 C8 105.05(16) . .
N2 C10 C9 111.59(16) . .
N2 C10 C11 118.56(16) . .
C9 C10 C11 129.47(17) . .
C12 C11 C16 118.76(19) . .
C12 C11 C10 119.90(18) . .
C16 C11 C10 121.25(19) . .
C13 C12 C11 120.9(2) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C14 C13 C12 119.8(2) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C15 C14 C13 120.2(2) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 120.3(2) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C11 C16 C15 120.0(2) . .
C11 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
N3 C17 C9 118.27(17) . .
N3 C17 C18 120.64(17) . .
C9 C17 C18 121.08(17) . .
C19 C18 O2 110.50(19) . .
C19 C18 C17 131.0(2) . .
O2 C18 C17 118.40(19) . .
C18 C19 C20 106.6(2) . .
C18 C19 H19 126.7 . .
C20 C19 H19 126.7 . .
C21 C20 C19 106.3(2) . .
C21 C20 H20 126.8 . .
C19 C20 H20 126.8 . .
C20 C21 O2 111.4(2) . .
C20 C21 H21 124.3 . .
O2 C21 H21 124.3 . .
C23 C22 C27 119.54(18) . .
C23 C22 N3 117.57(18) . .
C27 C22 N3 122.82(18) . .
C24 C23 C22 120.0(2) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C25 C24 C23 121.7(2) . .
C25 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
C24 C25 C26 117.37(18) . .
C24 C25 C28 121.8(2) . .
C26 C25 C28 120.8(2) . .
C27 C26 C25 122.12(19) . .
C27 C26 H26 118.9 . .
C25 C26 H26 118.9 . .
C26 C27 C22 119.24(19) . .
C26 C27 H27 120.4 . .
C22 C27 H27 120.4 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C8 N1 N2 112.24(15) . .
C8 N1 C1 127.35(16) . .
N2 N1 C1 119.43(14) . .
C10 N2 N1 106.23(14) . .
C17 N3 C22 130.56(18) . .
C17 N3 H3A 111.7(14) . .
C22 N3 H3A 116.8(14) . .
C18 O2 C21 105.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.376(3) .
C1 C6 1.379(3) .
C1 N1 1.418(2) .
C2 C3 1.373(3) .
C2 H2 0.9300 .
C3 C4 1.381(3) .
C3 H3 0.9300 .
C4 C5 1.379(3) .
C4 C7 1.561(3) .
C5 C6 1.380(3) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 O1 1.243(2) .
C8 N1 1.371(2) .
C8 C9 1.440(3) .
C9 C17 1.390(3) .
C9 C10 1.434(3) .
C10 N2 1.307(2) .
C10 C11 1.479(3) .
C11 C12 1.381(3) .
C11 C16 1.385(3) .
C12 C13 1.374(3) .
C12 H12 0.9300 .
C13 C14 1.372(3) .
C13 H13 0.9300 .
C14 C15 1.364(4) .
C14 H14 0.9300 .
C15 C16 1.387(3) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 N3 1.337(2) .
C17 C18 1.453(3) .
C18 C19 1.336(3) .
C18 O2 1.357(2) .
C19 C20 1.411(3) .
C19 H19 0.9300 .
C20 C21 1.315(4) .
C20 H20 0.9300 .
C21 O2 1.366(3) .
C21 H21 0.9300 .
C22 C23 1.380(3) .
C22 C27 1.381(3) .
C22 N3 1.421(2) .
C23 C24 1.375(3) .
C23 H23 0.9300 .
C24 C25 1.374(3) .
C24 H24 0.9300 .
C25 C26 1.385(3) .
C25 C28 1.499(3) .
C26 C27 1.377(3) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
N1 N2 1.395(2) .
N3 H3A 0.93(2) .
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
N3 H3A O1 0.93(2) 1.91(2) 2.715(2) 144(2) . yes
C2 H2 O1 0.93 2.54 2.996(2) 110.7 . yes
N3 H3A O1 0.93(2) 1.91(2) 2.715(2) 144(2) . yes
C2 H2 O1 0.93 2.54 2.996(2) 110.7 . yes
N3 H3A O1 0.93(2) 1.91(2) 2.715(2) 144(2) . yes
C2 H2 O1 0.93 2.54 2.996(2) 110.7 . yes
C2 H2 O1 0.93 2.54 2.996(2) 110.7 . yes
N3 H3A O1 0.93(2) 1.91(2) 2.715(2) 144(2) . yes
C2 H2 O1 0.93 2.54 2.996(2) 110.7 . yes
N3 H3A O1 0.93(2) 1.91(2) 2.715(2) 144(2) . yes
C2 H2 O1 0.93 2.54 2.996(2) 110.7 . yes
N3 H3A O1 0.93(2) 1.91(2) 2.715(2) 144(2) . 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
C6 C1 C2 C3 0.0(3) . . . .
N1 C1 C2 C3 179.87(18) . . . .
C1 C2 C3 C4 -0.4(3) . . . .
C2 C3 C4 C5 0.4(3) . . . .
C2 C3 C4 C7 -179.1(2) . . . .
C3 C4 C5 C6 -0.1(3) . . . .
C7 C4 C5 C6 179.4(2) . . . .
C2 C1 C6 C5 0.3(3) . . . .
N1 C1 C6 C5 -179.51(19) . . . .
C4 C5 C6 C1 -0.3(3) . . . .
O1 C8 C9 C17 3.5(3) . . . .
N1 C8 C9 C17 -177.31(18) . . . .
O1 C8 C9 C10 -174.0(2) . . . .
N1 C8 C9 C10 5.1(2) . . . .
C17 C9 C10 N2 179.7(2) . . . .
C8 C9 C10 N2 -3.1(2) . . . .
C17 C9 C10 C11 -7.6(4) . . . .
C8 C9 C10 C11 169.6(2) . . . .
N2 C10 C11 C12 124.2(2) . . . .
C9 C10 C11 C12 -48.1(3) . . . .
N2 C10 C11 C16 -52.5(3) . . . .
C9 C10 C11 C16 135.2(2) . . . .
C16 C11 C12 C13 -0.1(3) . . . .
C10 C11 C12 C13 -176.8(2) . . . .
C11 C12 C13 C14 -0.8(3) . . . .
C12 C13 C14 C15 0.9(4) . . . .
C13 C14 C15 C16 -0.2(4) . . . .
C12 C11 C16 C15 0.8(3) . . . .
C10 C11 C16 C15 177.5(2) . . . .
C14 C15 C16 C11 -0.7(4) . . . .
C10 C9 C17 N3 164.2(2) . . . .
C8 C9 C17 N3 -12.6(3) . . . .
C10 C9 C17 C18 -17.0(4) . . . .
C8 C9 C17 C18 166.17(19) . . . .
N3 C17 C18 C19 128.9(2) . . . .
C9 C17 C18 C19 -49.9(3) . . . .
N3 C17 C18 O2 -47.1(3) . . . .
C9 C17 C18 O2 134.1(2) . . . .
O2 C18 C19 C20 0.1(3) . . . .
C17 C18 C19 C20 -176.1(2) . . . .
C18 C19 C20 C21 -0.1(3) . . . .
C19 C20 C21 O2 0.1(3) . . . .
C27 C22 C23 C24 0.9(3) . . . .
N3 C22 C23 C24 178.05(19) . . . .
C22 C23 C24 C25 0.4(3) . . . .
C23 C24 C25 C26 -1.1(3) . . . .
C23 C24 C25 C28 179.7(2) . . . .
C24 C25 C26 C27 0.6(3) . . . .
C28 C25 C26 C27 179.7(2) . . . .
C25 C26 C27 C22 0.6(3) . . . .
C23 C22 C27 C26 -1.4(3) . . . .
N3 C22 C27 C26 -178.39(18) . . . .
O1 C8 N1 N2 173.53(19) . . . .
C9 C8 N1 N2 -5.7(2) . . . .
O1 C8 N1 C1 5.1(3) . . . .
C9 C8 N1 C1 -174.11(18) . . . .
C2 C1 N1 C8 -39.6(3) . . . .
C6 C1 N1 C8 140.2(2) . . . .
C2 C1 N1 N2 152.65(18) . . . .
C6 C1 N1 N2 -27.5(3) . . . .
C9 C10 N2 N1 -0.3(2) . . . .
C11 C10 N2 N1 -173.87(17) . . . .
C8 N1 N2 C10 3.9(2) . . . .
C1 N1 N2 C10 173.33(17) . . . .
C9 C17 N3 C22 171.55(19) . . . .
C18 C17 N3 C22 -7.3(3) . . . .
C23 C22 N3 C17 149.6(2) . . . .
C27 C22 N3 C17 -33.3(3) . . . .
C19 C18 O2 C21 -0.1(2) . . . .
C17 C18 O2 C21 176.67(18) . . . .
C20 C21 O2 C18 0.0(3) . . . .
