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#$Date: 2024-04-05 01:50:51 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/09/1570969.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_1570969
loop_
_publ_author_name
'Qian, Chenxiao'
'Huang, Jing'
'Huang, Tingting'
'Song, Lijuan'
'Sun, Jianwei'
'Li, Pengfei'
_publ_section_title
;
 Organocatalytic enantioselective synthesis of
 C<sub>sp₂</sub>-N atropisomers via formal
 C<sub>sp₂</sub>-O bond amination.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              3893
_journal_page_last               3900
_journal_paper_doi               10.1039/d3sc06707f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C27 H19 N O2'
_chemical_formula_sum            'C27 H19 N O2'
_chemical_formula_weight         389.43
_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_date             2021-12-07
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2023-09-12 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                103.446(2)
_cell_angle_beta                 97.519(2)
_cell_angle_gamma                102.443(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0198(3)
_cell_length_b                   9.4799(4)
_cell_length_c                   13.7043(6)
_cell_measurement_reflns_used    7787
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.28
_cell_volume                     971.41(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18544
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         2.284
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0801 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.9586.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0514
_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)+(0.0506P)²+0.6448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1274
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3334
_reflns_number_total             4454
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06707f2.cif
_cod_data_source_block           cxy1850_0m
_cod_depositor_comments
'Adding full bibliography for 1570969--1570971.cif.'
_cod_database_code               1570969
_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   0.977
_shelx_estimated_absorpt_t_min   0.974
_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
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_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
O1 O 0.73922(17) 0.86669(14) 0.42618(10) 0.0232(3) Uani 1 1 d . . . . .
O2 O 0.17169(15) 0.40562(13) 0.05727(9) 0.0172(3) Uani 1 1 d . . . . .
N1 N 0.41685(19) 0.48461(16) 0.18532(10) 0.0158(3) Uani 1 1 d . . . . .
C1 C 1.0326(2) 0.6375(2) 0.66860(13) 0.0226(4) Uani 1 1 d . . . . .
H1 H 1.096839 0.617482 0.724860 0.027 Uiso 1 1 calc R U . . .
C2 C 1.0795(2) 0.7765(2) 0.64975(14) 0.0228(4) Uani 1 1 d . . . . .
H2 H 1.176999 0.850992 0.692412 0.027 Uiso 1 1 calc R U . . .
C3 C 0.9845(2) 0.8073(2) 0.56873(13) 0.0182(4) Uani 1 1 d . . . . .
H3 H 1.016903 0.902761 0.555810 0.022 Uiso 1 1 calc R U . . .
C4 C 0.8414(2) 0.6979(2) 0.50633(12) 0.0162(4) Uani 1 1 d . . . . .
C5 C 0.7368(2) 0.7357(2) 0.42240(13) 0.0178(4) Uani 1 1 d . . . . .
C6 C 0.6384(2) 0.6105(2) 0.33438(13) 0.0187(4) Uani 1 1 d . . . . .
H6 H 0.684141 0.525120 0.319204 0.022 Uiso 1 1 calc R U . . .
C7 C 0.4901(2) 0.60515(18) 0.27324(12) 0.0153(3) Uani 1 1 d . . . . .
C8 C 0.5058(2) 0.3720(2) 0.14855(13) 0.0179(4) Uani 1 1 d . . . . .
C9 C 0.6412(2) 0.41295(19) 0.09483(13) 0.0171(4) Uani 1 1 d . . . . .
H9 H 0.663725 0.507506 0.079959 0.020 Uiso 1 1 calc R U . . .
C10 C 0.7379(2) 0.3145(2) 0.06514(13) 0.0195(4) Uani 1 1 d . . . . .
H10 H 0.829453 0.341320 0.030113 0.023 Uiso 1 1 calc R U . . .
C11 C 0.7036(2) 0.17257(19) 0.08589(13) 0.0180(4) Uani 1 1 d . . . . .
C12 C 0.8057(2) 0.0698(2) 0.05701(13) 0.0208(4) Uani 1 1 d . . . . .
H12 H 0.900290 0.096933 0.024190 0.025 Uiso 1 1 calc R U . . .
C13 C 0.7687(2) -0.0679(2) 0.07617(13) 0.0210(4) Uani 1 1 d . . . . .
H13 H 0.836473 -0.136464 0.056063 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3649(2) 0.69925(18) 0.27996(12) 0.0137(3) Uani 1 1 d . . . . .
C15 C 0.2265(2) 0.63232(18) 0.19767(12) 0.0132(3) Uani 1 1 d . . . . .
C16 C 0.2589(2) 0.49454(18) 0.13530(12) 0.0143(3) Uani 1 1 d . . . . .
C17 C 0.4642(2) 0.2362(2) 0.16940(13) 0.0179(4) Uani 1 1 d . . . . .
C18 C 0.5644(2) 0.1307(2) 0.13648(13) 0.0180(4) Uani 1 1 d . . . . .
C19 C 0.6309(2) -0.1072(2) 0.12537(14) 0.0222(4) Uani 1 1 d . . . . .
H19 H 0.606300 -0.202680 0.138789 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5314(2) -0.0117(2) 0.15441(14) 0.0219(4) Uani 1 1 d . . . . .
H20 H 0.438002 -0.041721 0.187368 0.026 Uiso 1 1 calc R U . . .
C21 C 0.3216(2) 0.1958(2) 0.22524(15) 0.0229(4) Uani 1 1 d . . . . .
H21A H 0.275399 0.283004 0.248178 0.034 Uiso 1 1 calc R U . . .
H21B H 0.366964 0.164882 0.284623 0.034 Uiso 1 1 calc R U . . .
H21C H 0.228508 0.113070 0.179680 0.034 Uiso 1 1 calc R U . . .
C22 C 0.0820(2) 0.68855(19) 0.18443(13) 0.0171(4) Uani 1 1 d . . . . .
H22 H -0.009341 0.643436 0.126660 0.020 Uiso 1 1 calc R U . . .
C23 C 0.0763(2) 0.8140(2) 0.25937(14) 0.0204(4) Uani 1 1 d . . . . .
H23 H -0.021591 0.854993 0.253318 0.024 Uiso 1 1 calc R U . . .
C24 C 0.2120(2) 0.8802(2) 0.34297(13) 0.0198(4) Uani 1 1 d . . . . .
H24 H 0.203991 0.964488 0.393770 0.024 Uiso 1 1 calc R U . . .
C25 C 0.3591(2) 0.82569(19) 0.35382(13) 0.0168(4) Uani 1 1 d . . . . .
H25 H 0.452803 0.873363 0.410010 0.020 Uiso 1 1 calc R U . . .
C26 C 0.7965(2) 0.5574(2) 0.52485(13) 0.0178(4) Uani 1 1 d . . . . .
H26 H 0.700064 0.481969 0.481963 0.021 Uiso 1 1 calc R U . . .
C27 C 0.8928(2) 0.5279(2) 0.60592(14) 0.0211(4) Uani 1 1 d . . . . .
H27 H 0.862413 0.432037 0.618383 0.025 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
C7 N1 C8 122.45(14) . . ?
C16 N1 C7 112.59(13) . . ?
C16 N1 C8 124.77(14) . . ?
C2 C1 H1 119.9 . . ?
C27 C1 H1 119.9 . . ?
C27 C1 C2 120.22(17) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.18(17) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.79(17) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.84(16) . . ?
C26 C4 C3 119.71(16) . . ?
C26 C4 C5 121.43(16) . . ?
O1 C5 C4 120.50(16) . . ?
O1 C5 C6 122.29(16) . . ?
C6 C5 C4 117.16(15) . . ?
C5 C6 H6 116.8 . . ?
C7 C6 C5 126.41(16) . . ?
C7 C6 H6 116.8 . . ?
N1 C7 C14 105.37(14) . . ?
C6 C7 N1 121.00(15) . . ?
C6 C7 C14 133.45(15) . . ?
C9 C8 N1 116.75(15) . . ?
C17 C8 N1 120.07(16) . . ?
C17 C8 C9 123.12(16) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.01(16) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.77(17) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 121.33(17) . . ?
C10 C11 C18 119.79(16) . . ?
C18 C11 C12 118.88(16) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.47(17) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C19 119.77(16) . . ?
C19 C13 H13 120.1 . . ?
C15 C14 C7 107.90(14) . . ?
C25 C14 C7 132.01(15) . . ?
C25 C14 C15 119.87(15) . . ?
C14 C15 C16 109.05(14) . . ?
C22 C15 C14 122.53(15) . . ?
C22 C15 C16 128.35(16) . . ?
O2 C16 N1 125.14(15) . . ?
O2 C16 C15 129.78(16) . . ?
N1 C16 C15 105.08(13) . . ?
C8 C17 C18 117.95(16) . . ?
C8 C17 C21 122.08(16) . . ?
C18 C17 C21 119.97(16) . . ?
C11 C18 C17 119.31(16) . . ?
C20 C18 C11 118.55(16) . . ?
C20 C18 C17 122.13(17) . . ?
C13 C19 H19 119.3 . . ?
C20 C19 C13 121.34(18) . . ?
C20 C19 H19 119.3 . . ?
C18 C20 H20 119.5 . . ?
C19 C20 C18 120.99(17) . . ?
C19 C20 H20 119.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22 121.4 . . ?
C15 C22 C23 117.21(16) . . ?
C23 C22 H22 121.4 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.82(16) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.48(16) . . ?
C25 C24 H24 119.3 . . ?
C14 C25 H25 121.0 . . ?
C24 C25 C14 118.04(16) . . ?
C24 C25 H25 121.0 . . ?
C4 C26 H26 120.0 . . ?
C27 C26 C4 119.92(17) . . ?
C27 C26 H26 120.0 . . ?
C1 C27 C26 120.17(18) . . ?
C1 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
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 C5 1.227(2) . ?
O2 C16 1.214(2) . ?
N1 C7 1.410(2) . ?
N1 C8 1.441(2) . ?
N1 C16 1.392(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.383(3) . ?
C1 C27 1.381(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(2) . ?
C4 C5 1.492(2) . ?
C4 C26 1.393(3) . ?
C5 C6 1.472(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.347(2) . ?
C7 C14 1.477(2) . ?
C8 C9 1.426(2) . ?
C8 C17 1.364(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.362(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.416(2) . ?
C11 C12 1.424(2) . ?
C11 C18 1.423(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(3) . ?
C13 H13 0.9500 . ?
C13 C19 1.396(3) . ?
C14 C15 1.394(2) . ?
C14 C25 1.391(2) . ?
C15 C16 1.480(2) . ?
C15 C22 1.384(2) . ?
C17 C18 1.442(2) . ?
C17 C21 1.489(2) . ?
C18 C20 1.404(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.357(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.393(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9500 . ?
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 C5 C6 C7 -30.8(3) . . . . ?
N1 C7 C14 C15 -0.12(18) . . . . ?
N1 C7 C14 C25 174.27(18) . . . . ?
N1 C8 C9 C10 175.17(15) . . . . ?
N1 C8 C17 C18 -176.15(14) . . . . ?
N1 C8 C17 C21 3.2(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C1 C27 C26 -1.2(3) . . . . ?
C2 C3 C4 C5 177.44(15) . . . . ?
C2 C3 C4 C26 -1.0(2) . . . . ?
C3 C4 C5 O1 -22.4(2) . . . . ?
C3 C4 C5 C6 155.06(16) . . . . ?
C3 C4 C26 C27 0.9(2) . . . . ?
C4 C5 C6 C7 151.81(18) . . . . ?
C4 C26 C27 C1 0.2(2) . . . . ?
C5 C4 C26 C27 -177.55(15) . . . . ?
C5 C6 C7 N1 173.89(16) . . . . ?
C5 C6 C7 C14 -11.7(3) . . . . ?
C6 C7 C14 C15 -175.18(19) . . . . ?
C6 C7 C14 C25 -0.8(3) . . . . ?
C7 N1 C8 C9 -77.2(2) . . . . ?
C7 N1 C8 C17 100.1(2) . . . . ?
C7 N1 C16 O2 179.03(16) . . . . ?
C7 N1 C16 C15 -1.02(19) . . . . ?
C7 C14 C15 C16 -0.49(18) . . . . ?
C7 C14 C15 C22 176.61(16) . . . . ?
C7 C14 C25 C24 -173.15(17) . . . . ?
C8 N1 C7 C6 -8.2(3) . . . . ?
C8 N1 C7 C14 175.95(15) . . . . ?
C8 N1 C16 O2 3.9(3) . . . . ?
C8 N1 C16 C15 -176.10(15) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C8 C17 C18 C11 1.2(2) . . . . ?
C8 C17 C18 C20 179.99(16) . . . . ?
C9 C8 C17 C18 0.9(3) . . . . ?
C9 C8 C17 C21 -179.72(16) . . . . ?
C9 C10 C11 C12 -178.80(16) . . . . ?
C9 C10 C11 C18 1.3(3) . . . . ?
C10 C11 C12 C13 -178.88(16) . . . . ?
C10 C11 C18 C17 -2.3(2) . . . . ?
C10 C11 C18 C20 178.86(16) . . . . ?
C11 C12 C13 C19 -0.7(3) . . . . ?
C11 C18 C20 C19 0.8(3) . . . . ?
C12 C11 C18 C17 177.75(15) . . . . ?
C12 C11 C18 C20 -1.1(2) . . . . ?
C12 C13 C19 C20 0.4(3) . . . . ?
C13 C19 C20 C18 -0.4(3) . . . . ?
C14 C15 C16 O2 -179.14(17) . . . . ?
C14 C15 C16 N1 0.91(18) . . . . ?
C14 C15 C22 C23 -2.1(3) . . . . ?
C15 C14 C25 C24 0.7(2) . . . . ?
C15 C22 C23 C24 0.8(3) . . . . ?
C16 N1 C7 C6 176.55(16) . . . . ?
C16 N1 C7 C14 0.73(19) . . . . ?
C16 N1 C8 C9 97.4(2) . . . . ?
C16 N1 C8 C17 -85.3(2) . . . . ?
C16 C15 C22 C23 174.36(17) . . . . ?
C17 C8 C9 C10 -2.0(3) . . . . ?
C17 C18 C20 C19 -178.02(16) . . . . ?
C18 C11 C12 C13 1.0(3) . . . . ?
C21 C17 C18 C11 -178.14(16) . . . . ?
C21 C17 C18 C20 0.6(3) . . . . ?
C22 C15 C16 O2 4.0(3) . . . . ?
C22 C15 C16 N1 -175.97(17) . . . . ?
C22 C23 C24 C25 1.3(3) . . . . ?
C23 C24 C25 C14 -2.0(3) . . . . ?
C25 C14 C15 C16 -175.68(15) . . . . ?
C25 C14 C15 C22 1.4(3) . . . . ?
C26 C4 C5 O1 156.08(16) . . . . ?
C26 C4 C5 C6 -26.5(2) . . . . ?
C27 C1 C2 C3 1.1(3) . . . . ?
