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#$Date: 2023-01-24 12:01:30 +0200 (Tue, 24 Jan 2023) $
#$Revision: 280550 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/65/8106561.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_8106561
loop_
_publ_author_name
'Hassan, Rasha M.'
'Ghabbour, Hazem A.'
'Aboul-Enein, Mohamed N.'
'El-Azzouny, Aida A.'
'Saleh, Ola A.'
'Attia, Mohamed I.'
_publ_section_title
;
 Crystal structure of
 2,3-diphenyl-1-[(dipropylamino)acetyl]-1,3-diazaspiro[4.5]decan-4-one,
 C28H37N3O2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              433
_journal_page_last               435
_journal_paper_doi               10.1515/ncrs-2016-0304
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C28 H37 N3 O2'
_chemical_formula_weight         447.61
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.7830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0454(4)
_cell_length_b                   21.9125(8)
_cell_length_c                   11.6544(4)
_cell_measurement_reflns_used    8801
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.96
_cell_measurement_theta_min      2.36
_cell_volume                     2619.33(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38550
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_correction_T_min  0.9707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS_Bruker_2014
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0121(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0717P)²+1.4123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1940
_reflns_number_gt                3079
_reflns_number_total             5420
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0304_suppl.cif
_cod_data_source_block           a_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106561
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.48261(18) 0.25128(10) 1.11038(18) 0.0807(7) Uani 1 1 d . . .
O2 O 0.2053(2) 0.40213(10) 0.76116(19) 0.0809(7) Uani 1 1 d . . .
N1 N 0.55635(19) 0.28601(9) 0.96390(17) 0.0487(5) Uani 1 1 d . . .
N2 N 0.39265(19) 0.35021(9) 0.85567(16) 0.0481(5) Uani 1 1 d . . .
N3 N 0.2873(2) 0.45341(11) 0.5799(2) 0.0713(7) Uani 1 1 d . . .
C1 C 0.5210(2) 0.32920(11) 0.8608(2) 0.0466(6) Uani 1 1 d . . .
H1A H 0.5116 0.3075 0.7844 0.056 Uiso 1 1 calc R . .
C2 C 0.4692(2) 0.28220(12) 1.0196(2) 0.0536(6) Uani 1 1 d . . .
C3 C 0.3515(2) 0.32153(11) 0.9513(2) 0.0486(6) Uani 1 1 d . . .
C4 C 0.3271(3) 0.36928(13) 1.0353(3) 0.0674(8) Uani 1 1 d . . .
H4A H 0.4091 0.3890 1.0828 0.081 Uiso 1 1 calc R . .
H4B H 0.2690 0.4002 0.9844 0.081 Uiso 1 1 calc R . .
C5 C 0.2679(4) 0.34356(17) 1.1240(3) 0.0877(10) Uani 1 1 d . . .
H5A H 0.3308 0.3171 1.1835 0.105 Uiso 1 1 calc R . .
H5B H 0.2476 0.3768 1.1689 0.105 Uiso 1 1 calc R . .
C6 C 0.1454(3) 0.30788(19) 1.0555(4) 0.0949(11) Uani 1 1 d . . .
H6A H 0.1101 0.2915 1.1139 0.114 Uiso 1 1 calc R . .
H6B H 0.0805 0.3347 0.9991 0.114 Uiso 1 1 calc R . .
C7 C 0.1750(3) 0.25661(16) 0.9844(3) 0.0809(10) Uani 1 1 d . . .
H7A H 0.0956 0.2341 0.9406 0.097 Uiso 1 1 calc R . .
H7B H 0.2364 0.2288 1.0416 0.097 Uiso 1 1 calc R . .
C8 C 0.2322(3) 0.27994(13) 0.8920(3) 0.0652(7) Uani 1 1 d . . .
H8A H 0.1655 0.3024 0.8273 0.078 Uiso 1 1 calc R . .
H8B H 0.2574 0.2453 0.8539 0.078 Uiso 1 1 calc R . .
C9 C 0.6238(2) 0.37832(11) 0.8857(2) 0.0529(6) Uani 1 1 d . . .
C10 C 0.6433(3) 0.42103(13) 0.9776(3) 0.0700(8) Uani 1 1 d . . .
H10A H 0.5915 0.4200 1.0247 0.084 Uiso 1 1 calc R . .
C11 C 0.7373(4) 0.46486(15) 1.0009(4) 0.0942(11) Uani 1 1 d . . .
H11A H 0.7492 0.4933 1.0633 0.113 Uiso 1 1 calc R . .
C12 C 0.8135(4) 0.4666(2) 0.9320(5) 0.1121(15) Uani 1 1 d . . .
H12A H 0.8766 0.4968 0.9467 0.135 Uiso 1 1 calc R . .
C13 C 0.7978(4) 0.4238(2) 0.8404(5) 0.1080(13) Uani 1 1 d . . .
H13A H 0.8512 0.4247 0.7947 0.130 Uiso 1 1 calc R . .
C14 C 0.7016(3) 0.37936(15) 0.8171(3) 0.0782(9) Uani 1 1 d . . .
H14A H 0.6900 0.3505 0.7553 0.094 Uiso 1 1 calc R . .
C15 C 0.6764(2) 0.25289(11) 1.0025(2) 0.0518(6) Uani 1 1 d . . .
C16 C 0.7058(3) 0.21710(14) 0.9209(3) 0.0783(9) Uani 1 1 d . . .
H16A H 0.6489 0.2149 0.8389 0.094 Uiso 1 1 calc R . .
C17 C 0.8209(3) 0.18395(16) 0.9605(4) 0.0948(11) Uani 1 1 d . . .
H17A H 0.8410 0.1596 0.9047 0.114 Uiso 1 1 calc R . .
C18 C 0.9048(3) 0.18674(18) 1.0805(4) 0.0905(11) Uani 1 1 d . . .
H18A H 0.9818 0.1643 1.1070 0.109 Uiso 1 1 calc R . .
C19 C 0.8748(3) 0.2225(2) 1.1603(3) 0.1077(14) Uani 1 1 d . . .
H19A H 0.9312 0.2242 1.2425 0.129 Uiso 1 1 calc R . .
C20 C 0.7620(3) 0.25640(19) 1.1218(3) 0.0877(11) Uani 1 1 d . . .
H20A H 0.7441 0.2818 1.1774 0.105 Uiso 1 1 calc R . .
C21 C 0.3129(3) 0.38735(12) 0.7644(2) 0.0588(7) Uani 1 1 d . . .
C22 C 0.3644(3) 0.40860(13) 0.6659(2) 0.0676(8) Uani 1 1 d . . .
H22A H 0.4512 0.4252 0.7075 0.081 Uiso 1 1 calc R . .
H22B H 0.3727 0.3732 0.6195 0.081 Uiso 1 1 calc R . .
C23 C 0.1641(4) 0.4297(2) 0.4917(3) 0.1065(13) Uani 1 1 d . . .
H23A H 0.1648 0.3856 0.4995 0.128 Uiso 1 1 calc R . .
H23B H 0.0938 0.4451 0.5145 0.128 Uiso 1 1 calc R . .
C24 C 0.1358(5) 0.4445(3) 0.3646(4) 0.168(2) Uani 1 1 d . . .
H24A H 0.2112 0.4338 0.3452 0.202 Uiso 1 1 calc R . .
H24B H 0.1249 0.4884 0.3554 0.202 Uiso 1 1 calc R . .
C25 C 0.0205(5) 0.4155(3) 0.2724(4) 0.161(2) Uani 1 1 d . . .
H25A H 0.0125 0.4282 0.1911 0.241 Uiso 1 1 calc R . .
H25B H -0.0562 0.4274 0.2871 0.241 Uiso 1 1 calc R . .
H25C H 0.0299 0.3719 0.2789 0.241 Uiso 1 1 calc R . .
C26 C 0.2777(5) 0.51213(17) 0.6310(4) 0.1036(13) Uani 1 1 d . . .
H26A H 0.2507 0.5062 0.7005 0.124 Uiso 1 1 calc R . .
H26B H 0.2101 0.5355 0.5690 0.124 Uiso 1 1 calc R . .
C27 C 0.4016(7) 0.5488(3) 0.6737(6) 0.180(3) Uani 1 1 d . . .
H27A H 0.3883 0.5857 0.7134 0.216 Uiso 1 1 calc R . .
H27B H 0.4697 0.5253 0.7349 0.216 Uiso 1 1 calc R . .
C28 C 0.4457(9) 0.5656(4) 0.5737(12) 0.283(6) Uani 1 1 d . . .
H28A H 0.4915 0.6038 0.5932 0.424 Uiso 1 1 calc R . .
H28B H 0.3716 0.5696 0.4979 0.424 Uiso 1 1 calc R . .
H28C H 0.5028 0.5345 0.5647 0.424 Uiso 1 1 calc R . .
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 N1 C15 124.18(19) . .
C2 N1 C1 114.49(19) . .
C15 N1 C1 121.31(19) . .
C21 N2 C1 123.4(2) . .
C21 N2 C3 123.0(2) . .
C1 N2 C3 113.26(17) . .
C22 N3 C26 116.1(2) . .
C22 N3 C23 113.8(3) . .
C26 N3 C23 114.6(3) . .
N1 C1 N2 101.23(17) . .
N1 C1 C9 110.49(18) . .
N2 C1 C9 115.4(2) . .
N1 C1 H1A 109.8 . .
N2 C1 H1A 109.8 . .
C9 C1 H1A 109.8 . .
O1 C2 N1 125.0(2) . .
O1 C2 C3 125.2(2) . .
N1 C2 C3 109.8(2) . .
N2 C3 C2 101.09(18) . .
N2 C3 C4 111.5(2) . .
C2 C3 C4 112.0(2) . .
N2 C3 C8 111.22(19) . .
C2 C3 C8 108.9(2) . .
C4 C3 C8 111.7(2) . .
C5 C4 C3 113.9(2) . .
C5 C4 H4A 108.8 . .
C3 C4 H4A 108.8 . .
C5 C4 H4B 108.8 . .
C3 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
C6 C5 C4 111.1(3) . .
C6 C5 H5A 109.4 . .
C4 C5 H5A 109.4 . .
C6 C5 H5B 109.4 . .
C4 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
C7 C6 C5 110.0(3) . .
C7 C6 H6A 109.7 . .
C5 C6 H6A 109.7 . .
C7 C6 H6B 109.7 . .
C5 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
C6 C7 C8 111.8(3) . .
C6 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
C6 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 107.9 . .
C7 C8 C3 113.0(2) . .
C7 C8 H8A 109.0 . .
C3 C8 H8A 109.0 . .
C7 C8 H8B 109.0 . .
C3 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C14 C9 C10 119.3(3) . .
C14 C9 C1 119.1(2) . .
C10 C9 C1 121.5(2) . .
C11 C10 C9 121.4(3) . .
C11 C10 H10A 119.3 . .
C9 C10 H10A 119.3 . .
C12 C11 C10 119.5(4) . .
C12 C11 H11A 120.2 . .
C10 C11 H11A 120.2 . .
C11 C12 C13 120.6(4) . .
C11 C12 H12A 119.7 . .
C13 C12 H12A 119.7 . .
C12 C13 C14 119.5(4) . .
C12 C13 H13A 120.2 . .
C14 C13 H13A 120.2 . .
C9 C14 C13 119.7(4) . .
C9 C14 H14A 120.2 . .
C13 C14 H14A 120.2 . .
C16 C15 C20 119.3(3) . .
C16 C15 N1 120.5(2) . .
C20 C15 N1 120.2(3) . .
C15 C16 C17 119.8(3) . .
C15 C16 H16A 120.1 . .
C17 C16 H16A 120.1 . .
C18 C17 C16 120.6(3) . .
C18 C17 H17A 119.7 . .
C16 C17 H17A 119.7 . .
C19 C18 C17 119.1(3) . .
C19 C18 H18A 120.5 . .
C17 C18 H18A 120.5 . .
C18 C19 C20 121.0(3) . .
C18 C19 H19A 119.5 . .
C20 C19 H19A 119.5 . .
C15 C20 C19 120.2(3) . .
C15 C20 H20A 119.9 . .
C19 C20 H20A 119.9 . .
O2 C21 N2 121.4(2) . .
O2 C21 C22 121.7(2) . .
N2 C21 C22 116.9(2) . .
N3 C22 C21 116.2(2) . .
N3 C22 H22A 108.2 . .
C21 C22 H22A 108.2 . .
N3 C22 H22B 108.2 . .
C21 C22 H22B 108.2 . .
H22A C22 H22B 107.4 . .
C24 C23 N3 115.8(4) . .
C24 C23 H23A 108.3 . .
N3 C23 H23A 108.3 . .
C24 C23 H23B 108.3 . .
N3 C23 H23B 108.3 . .
H23A C23 H23B 107.4 . .
C23 C24 C25 117.0(5) . .
C23 C24 H24A 108.0 . .
C25 C24 H24A 108.0 . .
C23 C24 H24B 108.0 . .
C25 C24 H24B 108.0 . .
H24A C24 H24B 107.3 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N3 C26 C27 114.7(4) . .
N3 C26 H26A 108.6 . .
C27 C26 H26A 108.6 . .
N3 C26 H26B 108.6 . .
C27 C26 H26B 108.6 . .
H26A C26 H26B 107.6 . .
C28 C27 C26 113.7(5) . .
C28 C27 H27A 108.8 . .
C26 C27 H27A 108.8 . .
C28 C27 H27B 108.8 . .
C26 C27 H27B 108.8 . .
H27A C27 H27B 107.7 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.219(3) .
O2 C21 1.219(3) .
N1 C2 1.349(3) .
N1 C15 1.430(3) .
N1 C1 1.464(3) .
N2 C21 1.369(3) .
N2 C1 1.471(3) .
N2 C3 1.489(3) .
N3 C22 1.435(3) .
N3 C26 1.438(4) .
N3 C23 1.463(4) .
C1 C9 1.512(3) .
C1 H1A 0.9800 .
C2 C3 1.516(3) .
C3 C4 1.524(4) .
C3 C8 1.539(3) .
C4 C5 1.522(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.509(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.503(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.525(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C14 1.375(4) .
C9 C10 1.378(4) .
C10 C11 1.365(4) .
C10 H10A 0.9300 .
C11 C12 1.361(6) .
C11 H11A 0.9300 .
C12 C13 1.383(6) .
C12 H12A 0.9300 .
C13 C14 1.391(5) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 C16 1.361(4) .
C15 C20 1.364(4) .
C16 C17 1.386(4) .
C16 H16A 0.9300 .
C17 C18 1.363(5) .
C17 H17A 0.9300 .
C18 C19 1.348(5) .
C18 H18A 0.9300 .
C19 C20 1.375(5) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.531(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.432(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.472(6) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.503(7) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.466(10) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 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
C2 N1 C1 N2 -2.8(3) . . . .
C15 N1 C1 N2 179.20(19) . . . .
C2 N1 C1 C9 120.0(2) . . . .
C15 N1 C1 C9 -58.1(3) . . . .
C21 N2 C1 N1 -173.2(2) . . . .
C3 N2 C1 N1 0.2(2) . . . .
C21 N2 C1 C9 67.5(3) . . . .
C3 N2 C1 C9 -119.1(2) . . . .
C15 N1 C2 O1 1.5(4) . . . .
C1 N1 C2 O1 -176.4(2) . . . .
C15 N1 C2 C3 -177.8(2) . . . .
C1 N1 C2 C3 4.2(3) . . . .
C21 N2 C3 C2 175.5(2) . . . .
C1 N2 C3 C2 1.9(2) . . . .
C21 N2 C3 C4 -65.4(3) . . . .
C1 N2 C3 C4 121.1(2) . . . .
C21 N2 C3 C8 60.0(3) . . . .
C1 N2 C3 C8 -113.5(2) . . . .
O1 C2 C3 N2 177.1(3) . . . .
N1 C2 C3 N2 -3.6(2) . . . .
O1 C2 C3 C4 58.2(3) . . . .
N1 C2 C3 C4 -122.4(2) . . . .
O1 C2 C3 C8 -65.7(3) . . . .
N1 C2 C3 C8 113.6(2) . . . .
N2 C3 C4 C5 172.5(2) . . . .
C2 C3 C4 C5 -75.1(3) . . . .
C8 C3 C4 C5 47.4(3) . . . .
C3 C4 C5 C6 -53.8(4) . . . .
C4 C5 C6 C7 58.5(4) . . . .
C5 C6 C7 C8 -58.7(4) . . . .
C6 C7 C8 C3 53.3(3) . . . .
N2 C3 C8 C7 -172.0(2) . . . .
C2 C3 C8 C7 77.5(3) . . . .
C4 C3 C8 C7 -46.7(3) . . . .
N1 C1 C9 C14 110.3(3) . . . .
N2 C1 C9 C14 -135.6(2) . . . .
N1 C1 C9 C10 -68.0(3) . . . .
N2 C1 C9 C10 46.0(3) . . . .
C14 C9 C10 C11 0.8(4) . . . .
C1 C9 C10 C11 179.2(3) . . . .
C9 C10 C11 C12 0.0(5) . . . .
C10 C11 C12 C13 -1.1(6) . . . .
C11 C12 C13 C14 1.2(6) . . . .
C10 C9 C14 C13 -0.7(4) . . . .
C1 C9 C14 C13 -179.0(3) . . . .
C12 C13 C14 C9 -0.3(5) . . . .
C2 N1 C15 C16 125.4(3) . . . .
C1 N1 C15 C16 -56.7(3) . . . .
C2 N1 C15 C20 -53.9(4) . . . .
C1 N1 C15 C20 123.9(3) . . . .
C20 C15 C16 C17 1.1(5) . . . .
N1 C15 C16 C17 -178.2(3) . . . .
C15 C16 C17 C18 0.1(5) . . . .
C16 C17 C18 C19 -0.3(6) . . . .
C17 C18 C19 C20 -0.7(6) . . . .
C16 C15 C20 C19 -2.2(5) . . . .
N1 C15 C20 C19 177.1(3) . . . .
C18 C19 C20 C15 2.0(6) . . . .
C1 N2 C21 O2 177.5(3) . . . .
C3 N2 C21 O2 4.7(4) . . . .
C1 N2 C21 C22 -1.6(4) . . . .
C3 N2 C21 C22 -174.5(2) . . . .
C26 N3 C22 C21 65.3(4) . . . .
C23 N3 C22 C21 -71.0(4) . . . .
O2 C21 C22 N3 8.4(4) . . . .
N2 C21 C22 N3 -172.5(2) . . . .
C22 N3 C23 C24 -131.5(4) . . . .
C26 N3 C23 C24 91.5(5) . . . .
N3 C23 C24 C25 173.1(5) . . . .
C22 N3 C26 C27 69.9(5) . . . .
C23 N3 C26 C27 -154.1(4) . . . .
N3 C26 C27 C28 63.8(6) . . . .
