#------------------------------------------------------------------------------
#$Date: 2021-07-04 04:37:43 +0300 (Sun, 04 Jul 2021) $
#$Revision: 266964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/87/4518794.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_4518794
loop_
_publ_author_name
'Ibrahim, Hamada Mohamed'
'Behbehani, Haider'
_publ_section_title
;
 TFA-catalyzed Q-Tube Reactor-Assisted Strategy for the Synthesis of
 Pyrido[1,2-b][1,2,4]triazine and
 Pyrido[1',2':2,3][1,2,4]triazino[5,6-b]indole Derivatives.
;
_journal_issue                   24
_journal_name_full               'ACS omega'
_journal_page_first              16086
_journal_page_last               16099
_journal_paper_doi               10.1021/acsomega.1c01980
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'C16 H12 N4 O2'
_chemical_formula_sum            'C16 H12 N4 O2'
_chemical_formula_weight         292.30
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.407(7)
_cell_angle_beta                 91.928(7)
_cell_angle_gamma                97.087(7)
_cell_formula_units_Z            4
_cell_length_a                   7.8674(12)
_cell_length_b                   10.8182(15)
_cell_length_c                   16.305(3)
_cell_measurement_reflns_used    3248
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      3.02
_cell_volume                     1371.8(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10889
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             608.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     401
_refine_ls_number_reflns         4829
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1310P)²+0.2941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2880
_reflns_number_gt                1987
_reflns_number_total             4829
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ao1c01980_si_002.cif
_cod_data_source_block           User-defined
_cod_depositor_comments
'Adding full bibliography for 4518794--4518800.cif.'
_cod_database_code               4518794
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.2504(6) 0.4264(4) 1.1142(3) 0.0798(13) Uani 1.0 2 d . . .
O2 O 0.1185(6) 0.3641(4) 0.4620(3) 0.0698(12) Uani 1.0 2 d . . .
O3 O 0.3115(6) 0.0621(4) 0.3406(3) 0.0740(12) Uani 1.0 2 d . . .
O4 O 0.4118(7) 0.1705(5) 1.0217(3) 0.0895(15) Uani 1.0 2 d . . .
N1 N -0.0861(6) 0.1938(4) 0.9462(3) 0.0606(13) Uani 1.0 2 d . . .
N2 N -0.0998(7) 0.1561(5) 1.0247(3) 0.0659(14) Uani 1.0 2 d . . .
N3 N -0.1702(6) 0.3929(4) 0.9822(3) 0.0583(13) Uani 1.0 2 d . . .
N4 N -0.1624(7) 0.5575(5) 0.8085(3) 0.0735(15) Uani 1.0 2 d . . .
N5 N 0.5219(6) 0.2954(4) 0.5236(3) 0.0514(11) Uani 1.0 2 d . . .
N6 N 0.5461(6) 0.3305(4) 0.4449(3) 0.0585(13) Uani 1.0 2 d . . .
N7 N 0.3590(6) 0.1017(4) 0.4805(3) 0.0528(12) Uani 1.0 2 d . . .
N8 N 0.2354(8) -0.0441(5) 0.6547(4) 0.0777(16) Uani 1.0 2 d . . .
C1 C -0.1504(8) 0.2351(5) 1.0791(4) 0.0607(16) Uani 1.0 2 d . . .
C2 C -0.1960(8) 0.3585(6) 1.0602(4) 0.0618(16) Uani 1.0 2 d . . .
C3 C -0.1160(7) 0.3129(5) 0.9281(4) 0.0517(14) Uani 1.0 2 d . . .
C4 C -0.0884(7) 0.3398(5) 0.8444(4) 0.0539(15) Uani 1.0 2 d . . .
C5 C -0.0358(7) 0.2561(5) 0.7862(4) 0.0554(15) Uani 1.0 2 d . . .
C6 C -0.0177(8) 0.1359(6) 0.8097(4) 0.0660(17) Uani 1.0 2 d . . .
C7 C -0.0385(8) 0.1087(6) 0.8876(4) 0.0688(17) Uani 1.0 2 d . . .
C8 C -0.1639(9) 0.1970(6) 1.1640(4) 0.086(2) Uani 1.0 2 d . . .
C9 C -0.1250(7) 0.4630(6) 0.8255(4) 0.0579(15) Uani 1.0 2 d . . .
C10 C -0.0039(8) 0.2854(5) 0.7004(4) 0.0587(15) Uani 1.0 2 d . . .
C11 C -0.0624(7) 0.2003(5) 0.6348(4) 0.0603(16) Uani 1.0 2 d . . .
C12 C -0.0273(7) 0.2244(6) 0.5537(4) 0.0596(15) Uani 1.0 2 d . . .
C13 C 0.0698(7) 0.3325(5) 0.5386(4) 0.0570(15) Uani 1.0 2 d . . .
C14 C 0.1337(7) 0.4179(6) 0.6034(4) 0.0586(15) Uani 1.0 2 d . . .
C15 C 0.0960(7) 0.3960(5) 0.6840(4) 0.0578(15) Uani 1.0 2 d . . .
C16 C 0.0308(9) 0.2925(6) 0.3923(4) 0.0754(18) Uani 1.0 2 d . . .
C17 C 0.4748(7) 0.2509(6) 0.3871(4) 0.0552(15) Uani 1.0 2 d . . .
C18 C 0.3771(7) 0.1314(5) 0.4009(4) 0.0577(15) Uani 1.0 2 d . . .
C19 C 0.4321(7) 0.1839(5) 0.5392(4) 0.0491(13) Uani 1.0 2 d . . .
C20 C 0.4159(7) 0.1611(5) 0.6231(4) 0.0492(13) Uani 1.0 2 d . . .
C21 C 0.4831(7) 0.2479(5) 0.6872(4) 0.0503(14) Uani 1.0 2 d . . .
C22 C 0.5727(7) 0.3619(5) 0.6642(4) 0.0560(15) Uani 1.0 2 d . . .
C23 C 0.5929(7) 0.3822(5) 0.5850(4) 0.0589(15) Uani 1.0 2 d . . .
C24 C 0.4939(10) 0.2881(6) 0.3007(4) 0.083(2) Uani 1.0 2 d . . .
C25 C 0.3160(8) 0.0455(6) 0.6399(3) 0.0526(14) Uani 1.0 2 d . . .
C26 C 0.4679(7) 0.2285(5) 0.7752(4) 0.0553(15) Uani 1.0 2 d . . .
C27 C 0.4971(8) 0.1164(5) 0.8075(4) 0.0594(15) Uani 1.0 2 d . . .
C28 C 0.4807(8) 0.1011(6) 0.8901(4) 0.0651(17) Uani 1.0 2 d . . .
C29 C 0.4285(8) 0.1969(6) 0.9420(4) 0.0629(16) Uani 1.0 2 d . . .
C30 C 0.4002(8) 0.3073(6) 0.9117(4) 0.0640(16) Uani 1.0 2 d . . .
C31 C 0.4207(8) 0.3241(5) 0.8297(4) 0.0621(16) Uani 1.0 2 d . . .
C32 C 0.3454(9) 0.2604(8) 1.0763(4) 0.092(3) Uani 1.0 2 d . . .
H6 H 0.0091 0.0748 0.7707 0.0792 Uiso 1.0 2 calc R . .
H7 H -0.0203 0.0299 0.9024 0.0825 Uiso 1.0 2 calc R . .
H8A H -0.1399 0.1123 1.1653 0.1028 Uiso 1.0 2 calc R . .
H8B H -0.2778 0.2031 1.1819 0.1028 Uiso 1.0 2 calc R . .
H8C H -0.0828 0.2510 1.2000 0.1028 Uiso 1.0 2 calc R . .
H11 H -0.1266 0.1253 0.6449 0.0724 Uiso 1.0 2 calc R . .
H12 H -0.0702 0.1669 0.5104 0.0715 Uiso 1.0 2 calc R . .
H14 H 0.2026 0.4906 0.5928 0.0703 Uiso 1.0 2 calc R . .
H15 H 0.1372 0.4548 0.7269 0.0694 Uiso 1.0 2 calc R . .
H16A H -0.0907 0.2904 0.3975 0.0905 Uiso 1.0 2 calc R . .
H16B H 0.0603 0.2088 0.3899 0.0905 Uiso 1.0 2 calc R . .
H16C H 0.0638 0.3302 0.3429 0.0905 Uiso 1.0 2 calc R . .
H22 H 0.6178 0.4232 0.7050 0.0672 Uiso 1.0 2 calc R . .
H23 H 0.6557 0.4559 0.5715 0.0707 Uiso 1.0 2 calc R . .
H24A H 0.5755 0.3619 0.3010 0.0994 Uiso 1.0 2 calc R . .
H24B H 0.3851 0.3049 0.2787 0.0994 Uiso 1.0 2 calc R . .
H24C H 0.5333 0.2214 0.2672 0.0994 Uiso 1.0 2 calc R . .
H27 H 0.5279 0.0514 0.7727 0.0712 Uiso 1.0 2 calc R . .
H28 H 0.5042 0.0273 0.9112 0.0781 Uiso 1.0 2 calc R . .
H30 H 0.3670 0.3712 0.9466 0.0768 Uiso 1.0 2 calc R . .
H31 H 0.4029 0.4001 0.8099 0.0745 Uiso 1.0 2 calc R . .
H32A H 0.2397 0.2808 1.0530 0.1109 Uiso 1.0 2 calc R . .
H32B H 0.4267 0.3346 1.0843 0.1109 Uiso 1.0 2 calc R . .
H32C H 0.3252 0.2264 1.1283 0.1109 Uiso 1.0 2 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C13 O2 C16 117.1(5) yes . . .
C29 O4 C32 117.4(6) yes . . .
N2 N1 C3 121.5(5) yes . . .
N2 N1 C7 116.4(5) yes . . .
C3 N1 C7 122.1(5) yes . . .
N1 N2 C1 116.2(5) yes . . .
C2 N3 C3 118.5(5) yes . . .
N6 N5 C19 122.7(4) yes . . .
N6 N5 C23 114.7(5) yes . . .
C19 N5 C23 122.7(5) yes . . .
N5 N6 C17 114.8(5) yes . . .
C18 N7 C19 117.3(5) yes . . .
N2 C1 C2 123.4(6) yes . . .
N2 C1 C8 117.1(6) yes . . .
C2 C1 C8 119.5(6) yes . . .
O1 C2 N3 122.8(6) yes . . .
O1 C2 C1 119.9(6) yes . . .
N3 C2 C1 117.3(6) yes . . .
N1 C3 N3 122.9(5) yes . . .
N1 C3 C4 114.7(5) yes . . .
N3 C3 C4 122.4(5) yes . . .
C3 C4 C5 123.4(5) yes . . .
C3 C4 C9 114.3(5) yes . . .
C5 C4 C9 122.3(6) yes . . .
C4 C5 C6 117.4(6) yes . . .
C4 C5 C10 123.1(5) yes . . .
C6 C5 C10 119.5(5) yes . . .
C5 C6 C7 120.6(6) yes . . .
N1 C7 C6 121.7(6) yes . . .
N4 C9 C4 176.3(6) yes . . .
C5 C10 C11 120.8(5) yes . . .
C5 C10 C15 120.7(5) yes . . .
C11 C10 C15 118.3(6) yes . . .
C10 C11 C12 121.5(5) yes . . .
C11 C12 C13 119.6(5) yes . . .
O2 C13 C12 124.9(5) yes . . .
O2 C13 C14 115.1(5) yes . . .
C12 C13 C14 120.0(6) yes . . .
C13 C14 C15 120.7(5) yes . . .
C10 C15 C14 119.8(5) yes . . .
N6 C17 C18 124.4(6) yes . . .
N6 C17 C24 116.2(5) yes . . .
C18 C17 C24 119.4(5) yes . . .
O3 C18 N7 123.0(5) yes . . .
O3 C18 C17 119.2(6) yes . . .
N7 C18 C17 117.8(5) yes . . .
N5 C19 N7 123.0(5) yes . . .
N5 C19 C20 116.4(5) yes . . .
N7 C19 C20 120.6(5) yes . . .
C19 C20 C21 122.6(5) yes . . .
C19 C20 C25 116.6(5) yes . . .
C21 C20 C25 120.7(5) yes . . .
C20 C21 C22 116.5(5) yes . . .
C20 C21 C26 124.3(5) yes . . .
C22 C21 C26 119.1(5) yes . . .
C21 C22 C23 121.1(5) yes . . .
N5 C23 C22 120.7(5) yes . . .
N8 C25 C20 178.3(6) yes . . .
C21 C26 C27 122.4(5) yes . . .
C21 C26 C31 119.9(5) yes . . .
C27 C26 C31 117.8(5) yes . . .
C26 C27 C28 120.8(6) yes . . .
C27 C28 C29 119.8(6) yes . . .
O4 C29 C28 114.8(6) yes . . .
O4 C29 C30 125.0(6) yes . . .
C28 C29 C30 120.2(6) yes . . .
C29 C30 C31 120.2(6) yes . . .
C26 C31 C30 121.2(6) yes . . .
C5 C6 H6 119.692 no . . .
C7 C6 H6 119.700 no . . .
N1 C7 H7 119.148 no . . .
C6 C7 H7 119.163 no . . .
C1 C8 H8A 109.470 no . . .
C1 C8 H8B 109.467 no . . .
C1 C8 H8C 109.472 no . . .
H8A C8 H8B 109.472 no . . .
H8A C8 H8C 109.475 no . . .
H8B C8 H8C 109.470 no . . .
C10 C11 H11 119.226 no . . .
C12 C11 H11 119.235 no . . .
C11 C12 H12 120.197 no . . .
C13 C12 H12 120.199 no . . .
C13 C14 H14 119.624 no . . .
C15 C14 H14 119.630 no . . .
C10 C15 H15 120.115 no . . .
C14 C15 H15 120.099 no . . .
O2 C16 H16A 109.467 no . . .
O2 C16 H16B 109.466 no . . .
O2 C16 H16C 109.464 no . . .
H16A C16 H16B 109.478 no . . .
H16A C16 H16C 109.476 no . . .
H16B C16 H16C 109.477 no . . .
C21 C22 H22 119.448 no . . .
C23 C22 H22 119.457 no . . .
N5 C23 H23 119.678 no . . .
C22 C23 H23 119.667 no . . .
C17 C24 H24A 109.463 no . . .
C17 C24 H24B 109.471 no . . .
C17 C24 H24C 109.475 no . . .
H24A C24 H24B 109.473 no . . .
H24A C24 H24C 109.475 no . . .
H24B C24 H24C 109.469 no . . .
C26 C27 H27 119.576 no . . .
C28 C27 H27 119.575 no . . .
C27 C28 H28 120.126 no . . .
C29 C28 H28 120.121 no . . .
C29 C30 H30 119.905 no . . .
C31 C30 H30 119.916 no . . .
C26 C31 H31 119.413 no . . .
C30 C31 H31 119.399 no . . .
O4 C32 H32A 109.476 no . . .
O4 C32 H32B 109.477 no . . .
O4 C32 H32C 109.478 no . . .
H32A C32 H32B 109.467 no . . .
H32A C32 H32C 109.465 no . . .
H32B C32 H32C 109.464 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C2 1.225(8) yes . .
O2 C13 1.375(8) yes . .
O2 C16 1.431(7) yes . .
O3 C18 1.245(7) yes . .
O4 C29 1.359(8) yes . .
O4 C32 1.426(9) yes . .
N1 N2 1.377(7) yes . .
N1 C3 1.389(7) yes . .
N1 C7 1.368(8) yes . .
N2 C1 1.291(8) yes . .
N3 C2 1.368(8) yes . .
N3 C3 1.307(7) yes . .
N4 C9 1.149(9) yes . .
N5 N6 1.378(7) yes . .
N5 C19 1.367(7) yes . .
N5 C23 1.374(7) yes . .
N6 C17 1.290(7) yes . .
N7 C18 1.368(8) yes . .
N7 C19 1.320(7) yes . .
N8 C25 1.138(8) yes . .
C1 C2 1.476(9) yes . .
C1 C8 1.478(9) yes . .
C3 C4 1.437(8) yes . .
C4 C5 1.371(8) yes . .
C4 C9 1.451(8) yes . .
C5 C6 1.406(9) yes . .
C5 C10 1.480(9) yes . .
C6 C7 1.337(9) yes . .
C10 C11 1.384(8) yes . .
C10 C15 1.397(8) yes . .
C11 C12 1.396(9) yes . .
C12 C13 1.360(8) yes . .
C13 C14 1.387(8) yes . .
C14 C15 1.388(9) yes . .
C17 C18 1.458(8) yes . .
C17 C24 1.502(9) yes . .
C19 C20 1.416(8) yes . .
C20 C21 1.394(7) yes . .
C20 C25 1.443(8) yes . .
C21 C22 1.425(8) yes . .
C21 C26 1.473(8) yes . .
C22 C23 1.338(9) yes . .
C26 C27 1.400(8) yes . .
C26 C31 1.404(8) yes . .
C27 C28 1.378(9) yes . .
C28 C29 1.397(9) yes . .
C29 C30 1.367(9) yes . .
C30 C31 1.375(9) yes . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C8 H8A 0.960 no . .
C8 H8B 0.960 no . .
C8 H8C 0.960 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C16 H16A 0.960 no . .
C16 H16B 0.960 no . .
C16 H16C 0.960 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24A 0.960 no . .
C24 H24B 0.960 no . .
C24 H24C 0.960 no . .
C27 H27 0.930 no . .
C28 H28 0.930 no . .
C30 H30 0.930 no . .
C31 H31 0.930 no . .
C32 H32A 0.960 no . .
C32 H32B 0.960 no . .
C32 H32C 0.960 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 N2 3.521(7) no . .
O1 C3 3.434(7) no . .
O1 C8 2.823(8) no . .
O3 N6 3.526(6) no . .
O3 C19 3.457(7) no . .
O3 C24 2.811(8) no . .
O4 C27 3.596(8) no . .
N1 C2 2.713(8) no . .
N1 C5 2.773(8) no . .
N2 N3 2.819(7) no . .
N2 C6 3.581(8) no . .
N3 N4 3.456(7) no . .
N3 C9 2.743(8) no . .
N4 C3 3.453(8) no . .
N4 C5 3.521(8) no . .
N4 C15 3.452(8) no . .
N5 C18 2.693(7) no . .
N5 C21 2.775(7) no . .
N6 N7 2.830(6) no . .
N6 C22 3.563(8) no . .
N7 N8 3.464(7) no . .
N7 C25 2.738(7) no . .
N8 C19 3.463(8) no . .
N8 C21 3.495(7) no . .
N8 C27 3.401(8) no . .
C1 C3 2.673(8) no . .
C1 C7 3.495(9) no . .
C3 C6 2.809(8) no . .
C4 C7 2.720(8) no . .
C4 C15 3.097(9) no . .
C6 C11 3.007(9) no . .
C9 C10 2.956(9) no . .
C9 C15 3.032(9) no . .
C10 C13 2.792(9) no . .
C11 C14 2.743(8) no . .
C12 C15 2.777(8) no . .
C12 C16 2.824(9) no . .
C17 C19 2.657(8) no . .
C17 C23 3.473(8) no . .
C19 C22 2.794(7) no . .
C20 C23 2.741(8) no . .
C20 C27 3.138(8) no . .
C22 C31 3.023(9) no . .
C25 C26 2.963(7) no . .
C25 C27 3.038(8) no . .
C26 C29 2.790(8) no . .
C27 C30 2.769(8) no . .
C28 C31 2.762(9) no . .
C30 C32 2.807(9) no . .
O1 N4 3.423(7) no . 2_567
O1 C4 3.450(7) no . 2_567
O1 C9 3.142(7) no . 2_567
O1 C30 3.295(8) no . 2_567
O1 C31 3.243(8) no . 2_567
O1 C32 3.465(8) no . 1_455
O2 N5 3.481(6) no . .
O2 N6 3.446(7) no . .
O2 C14 3.469(8) no . 2_566
O2 C17 3.420(8) no . .
O2 C18 3.534(8) no . .
O2 C19 3.582(7) no . .
O2 C23 3.489(7) no . 2_666
O3 N8 3.592(8) no . 2_656
O3 C11 3.304(7) no . 2_556
O3 C16 3.600(8) no . .
O3 C20 3.492(7) no . 2_656
O3 C25 3.298(8) no . 2_656
O3 C27 3.475(7) no . 2_656
O4 C1 3.510(8) no . 1_655
O4 C2 3.490(7) no . 1_655
O4 C28 3.549(8) no . 2_657
N1 C28 3.503(8) no . 1_455
N2 C7 3.568(8) no . 2_557
N2 C32 3.596(9) no . .
N3 N3 3.321(6) no . 2_567
N3 C29 3.590(7) no . 1_455
N3 C30 3.522(8) no . 1_455
N4 O1 3.423(7) no . 2_567
N4 C1 3.486(7) no . 2_567
N4 C2 3.467(8) no . 2_567
N4 C8 3.450(8) no . 2_567
N4 C22 3.489(7) no . 1_455
N4 C32 3.130(9) no . 2_567
N5 O2 3.481(6) no . .
N6 O2 3.446(7) no . .
N6 C23 3.483(8) no . 2_666
N7 N7 3.391(7) no . 2_656
N8 O3 3.592(8) no . 2_656
N8 C8 3.525(9) no . 2_557
N8 C16 3.222(8) no . 2_556
N8 C17 3.435(9) no . 2_656
N8 C18 3.431(9) no . 2_656
C1 O4 3.510(8) no . 1_455
C1 N4 3.486(7) no . 2_567
C2 O4 3.490(7) no . 1_455
C2 N4 3.467(8) no . 2_567
C2 C9 3.392(8) no . 2_567
C4 O1 3.450(7) no . 2_567
C7 N2 3.568(8) no . 2_557
C8 N4 3.450(8) no . 2_567
C8 N8 3.525(9) no . 2_557
C9 O1 3.142(7) no . 2_567
C9 C2 3.392(8) no . 2_567
C9 C22 3.501(8) no . 1_455
C10 C22 3.571(9) no . 1_455
C11 O3 3.304(7) no . 2_556
C11 C22 3.568(9) no . 1_455
C11 C25 3.594(9) no . .
C13 C19 3.441(8) no . .
C14 O2 3.469(8) no . 2_566
C14 C16 3.531(9) no . 2_566
C16 O3 3.600(8) no . .
C16 N8 3.222(8) no . 2_556
C16 C14 3.531(9) no . 2_566
C16 C17 3.580(9) no . .
C16 C18 3.415(9) no . .
C17 O2 3.420(8) no . .
C17 N8 3.435(9) no . 2_656
C17 C16 3.580(9) no . .
C18 O2 3.534(8) no . .
C18 N8 3.431(9) no . 2_656
C18 C16 3.415(9) no . .
C18 C25 3.314(9) no . 2_656
C19 O2 3.582(7) no . .
C19 C13 3.441(8) no . .
C20 O3 3.492(7) no . 2_656
C22 N4 3.489(7) no . 1_655
C22 C9 3.501(8) no . 1_655
C22 C10 3.571(9) no . 1_655
C22 C11 3.568(9) no . 1_655
C23 O2 3.489(7) no . 2_666
C23 N6 3.483(8) no . 2_666
C25 O3 3.298(8) no . 2_656
C25 C11 3.594(9) no . .
C25 C18 3.314(9) no . 2_656
C27 O3 3.475(7) no . 2_656
C28 O4 3.549(8) no . 2_657
C28 N1 3.503(8) no . 1_655
C29 N3 3.590(7) no . 1_655
C30 O1 3.295(8) no . 2_567
C30 N3 3.522(8) no . 1_655
C31 O1 3.243(8) no . 2_567
C32 O1 3.465(8) no . 1_655
C32 N2 3.596(9) no . .
C32 N4 3.130(9) no . 2_567
O1 H8B 2.7205 no . .
O1 H8C 2.8637 no . .
O2 H12 2.6341 no . .
O2 H14 2.4684 no . .
O3 H24B 2.8843 no . .
O3 H24C 2.6764 no . .
O4 H28 2.4716 no . .
O4 H30 2.6283 no . .
N1 H6 3.1972 no . .
N2 H7 2.4708 no . .
N2 H8A 2.3996 no . .
N2 H8B 3.0017 no . .
N2 H8C 2.9546 no . .
N4 H15 3.0316 no . .
N5 H22 3.1926 no . .
N6 H23 2.4499 no . .
N6 H24A 2.4110 no . .
N6 H24B 2.9311 no . .
N6 H24C 3.0375 no . .
N8 H27 2.9796 no . .
C2 H8A 3.3405 no . .
C2 H8B 2.7399 no . .
C2 H8C 2.8042 no . .
C3 H7 3.2411 no . .
C4 H6 3.2139 no . .
C4 H15 2.9001 no . .
C5 H7 3.2201 no . .
C5 H11 2.6379 no . .
C5 H15 2.6626 no . .
C6 H11 2.7828 no . .
C9 H15 2.6628 no . .
C10 H6 2.6397 no . .
C10 H12 3.2603 no . .
C10 H14 3.2475 no . .
C11 H6 2.7641 no . .
C11 H15 3.2316 no . .
C12 H14 3.2137 no . .
C12 H16A 2.7445 no . .
C12 H16B 2.7789 no . .
C13 H11 3.2147 no . .
C13 H15 3.2497 no . .
C13 H16A 2.5685 no . .
C13 H16B 2.6710 no . .
C13 H16C 3.1870 no . .
C14 H12 3.2213 no . .
C15 H11 3.2281 no . .
C16 H12 2.5340 no . .
C18 H24A 3.3379 no . .
C18 H24B 2.8369 no . .
C18 H24C 2.7248 no . .
C19 H23 3.2327 no . .
C20 H22 3.2410 no . .
C20 H27 2.9486 no . .
C21 H23 3.2461 no . .
C21 H27 2.6828 no . .
C21 H31 2.6358 no . .
C22 H31 2.7924 no . .
C25 H27 2.6797 no . .
C26 H22 2.6431 no . .
C26 H28 3.2543 no . .
C26 H30 3.2577 no . .
C27 H31 3.2422 no . .
C28 H30 3.2366 no . .
C29 H27 3.2389 no . .
C29 H31 3.2117 no . .
C29 H32A 2.5625 no . .
C29 H32B 2.6601 no . .
C29 H32C 3.1726 no . .
C30 H28 3.2334 no . .
C30 H32A 2.6822 no . .
C30 H32B 2.8052 no . .
C31 H22 2.7974 no . .
C31 H27 3.2438 no . .
C32 H30 2.5098 no . .
H6 H7 2.2517 no . .
H6 H11 2.4117 no . .
H11 H12 2.3181 no . .
H12 H16A 2.3693 no . .
H12 H16B 2.2972 no . .
H12 H16C 3.4877 no . .
H14 H15 2.3145 no . .
H22 H23 2.2561 no . .
H22 H31 2.4507 no . .
H27 H28 2.3041 no . .
H30 H31 2.2957 no . .
H30 H32A 2.2597 no . .
H30 H32B 2.3515 no . .
H30 H32C 3.4621 no . .
O1 H15 2.8644 no . 2_567
O1 H24A 3.4667 no . 1_456
O1 H30 2.7173 no . 2_567
O1 H31 2.6063 no . 2_567
O1 H32B 2.6265 no . 1_455
O2 H14 3.2701 no . 2_566
O2 H23 2.5725 no . 2_666
O3 H6 3.1949 no . 2_556
O3 H11 2.3782 no . 2_556
O3 H16B 2.7847 no . .
O3 H27 2.5905 no . 2_656
O4 H8B 3.4833 no . 1_655
O4 H28 2.6212 no . 2_657
N1 H28 3.5001 no . 1_455
N1 H32A 3.0559 no . .
N2 H7 2.6676 no . 2_557
N2 H32A 2.8452 no . .
N3 H30 3.3007 no . 2_567
N4 H8C 2.6670 no . 2_567
N4 H16C 2.9216 no . 2_566
N4 H22 2.5998 no . 1_455
N4 H24B 2.8487 no . 2_566
N4 H32A 2.8770 no . 2_567
N4 H32B 3.0450 no . 2_567
N4 H32C 2.9372 no . 2_567
N6 H14 2.7114 no . 2_666
N6 H16A 3.0581 no . 1_655
N6 H23 2.9845 no . 2_666
N7 H11 3.3799 no . 2_556
N7 H12 3.5747 no . .
N7 H12 3.4769 no . 2_556
N7 H16B 3.1217 no . .
N8 H6 2.9696 no . .
N8 H8A 3.1735 no . 2_557
N8 H8B 3.3094 no . 2_557
N8 H8C 3.5224 no . 2_557
N8 H11 3.5776 no . .
N8 H12 3.0802 no . 2_556
N8 H16A 2.8204 no . 2_556
N8 H16B 2.7895 no . 2_556
N8 H24C 3.1137 no . 2_656
C1 H7 3.3420 no . 2_557
C1 H32A 3.0965 no . .
C2 H30 3.3740 no . 2_567
C2 H32B 2.9894 no . 1_455
C3 H32A 3.4726 no . .
C4 H22 3.4348 no . 1_455
C6 H8A 3.1416 no . 2_557
C6 H27 3.5978 no . 1_455
C7 H8A 3.0038 no . 2_557
C8 H6 3.5413 no . 2_557
C8 H7 3.1425 no . 2_557
C8 H16C 3.4869 no . 1_556
C8 H24C 2.9887 no . 1_456
C8 H28 3.5041 no . 2_557
C9 H8C 3.3790 no . 2_567
C9 H22 2.7436 no . 1_455
C9 H32A 3.5100 no . 2_567
C10 H22 3.4895 no . 1_455
C13 H23 3.5772 no . 2_666
C14 H16A 3.2165 no . 2_566
C14 H16C 3.3738 no . 2_566
C14 H24A 3.3439 no . 2_666
C15 H16C 3.4107 no . 2_566
C15 H24A 3.4331 no . 2_666
C15 H31 3.1102 no . .
C16 H8C 3.2144 no . 1_554
C16 H14 3.1533 no . 2_566
C16 H23 3.4413 no . 2_666
C16 H24B 3.3932 no . .
C17 H14 3.5241 no . 2_666
C17 H16A 3.3887 no . 1_655
C17 H16B 3.2389 no . .
C17 H16C 3.5117 no . .
C17 H23 3.4778 no . 2_666
C18 H11 3.2228 no . 2_556
C18 H16B 2.7300 no . .
C18 H27 3.4826 no . 2_656
C21 H11 3.5596 no . 1_655
C22 H14 3.5765 no . .
C22 H24A 3.3545 no . 2_666
C23 H14 3.4220 no . .
C24 H8B 2.8623 no . 1_654
C24 H14 3.4810 no . 2_666
C24 H16A 3.5770 no . 1_655
C24 H16C 3.5520 no . .
C24 H22 3.3544 no . 2_666
C24 H32C 3.0587 no . 1_554
C25 H6 3.3026 no . .
C25 H12 3.5702 no . 2_556
C27 H8A 3.5712 no . 2_557
C28 H8A 3.3650 no . 2_557
C28 H8B 3.5695 no . 2_557
C31 H15 3.2663 no . .
C32 H8B 3.5234 no . 1_655
C32 H24B 3.2978 no . 1_556
C32 H24C 3.4782 no . 1_556
C32 H28 3.4810 no . 2_657
H6 O3 3.1949 no . 2_556
H6 N8 2.9696 no . .
H6 C8 3.5413 no . 2_557
H6 C25 3.3026 no . .
H6 H8A 2.6480 no . 2_557
H7 N2 2.6676 no . 2_557
H7 C1 3.3420 no . 2_557
H7 C8 3.1425 no . 2_557
H7 H7 3.3078 no . 2_557
H7 H8A 2.3418 no . 2_557
H7 H8C 3.5493 no . 2_557
H7 H32C 3.4294 no . 2_557
H8A N8 3.1735 no . 2_557
H8A C6 3.1416 no . 2_557
H8A C7 3.0038 no . 2_557
H8A C27 3.5712 no . 2_557
H8A C28 3.3650 no . 2_557
H8A H6 2.6480 no . 2_557
H8A H7 2.3418 no . 2_557
H8A H24C 3.3915 no . 1_456
H8A H27 3.5536 no . 2_557
H8A H28 3.2330 no . 2_557
H8B O4 3.4833 no . 1_455
H8B N8 3.3094 no . 2_557
H8B C24 2.8623 no . 1_456
H8B C28 3.5695 no . 2_557
H8B C32 3.5234 no . 1_455
H8B H24A 2.8603 no . 1_456
H8B H24B 3.3872 no . 1_456
H8B H24C 2.0858 no . 1_456
H8B H27 3.3277 no . 2_557
H8B H28 3.1357 no . 2_557
H8B H32B 3.2980 no . 1_455
H8B H32C 3.2604 no . 1_455
H8C N4 2.6670 no . 2_567
H8C N8 3.5224 no . 2_557
H8C C9 3.3790 no . 2_567
H8C C16 3.2144 no . 1_556
H8C H7 3.5493 no . 2_557
H8C H15 3.3949 no . 2_567
H8C H16A 3.2191 no . 1_556
H8C H16B 3.3428 no . 1_556
H8C H16C 2.6008 no . 1_556
H8C H24A 3.4888 no . 1_456
H8C H24C 3.2348 no . 1_456
H8C H32A 3.5510 no . .
H8C H32C 3.4867 no . .
H11 O3 2.3782 no . 2_556
H11 N7 3.3799 no . 2_556
H11 N8 3.5776 no . .
H11 C18 3.2228 no . 2_556
H11 C21 3.5596 no . 1_455
H11 H27 3.5323 no . 1_455
H12 N7 3.5747 no . .
H12 N7 3.4769 no . 2_556
H12 N8 3.0802 no . 2_556
H12 C25 3.5702 no . 2_556
H14 O2 3.2701 no . 2_566
H14 N6 2.7114 no . 2_666
H14 C16 3.1533 no . 2_566
H14 C17 3.5241 no . 2_666
H14 C22 3.5765 no . .
H14 C23 3.4220 no . .
H14 C24 3.4810 no . 2_666
H14 H16A 2.6231 no . 2_566
H14 H16C 3.1770 no . 2_566
H14 H23 3.0049 no . 2_666
H14 H24A 2.6973 no . 2_666
H15 O1 2.8644 no . 2_567
H15 C31 3.2663 no . .
H15 H8C 3.3949 no . 2_567
H15 H16A 3.5927 no . 2_566
H15 H16C 3.2260 no . 2_566
H15 H24A 2.8900 no . 2_666
H15 H31 2.6056 no . .
H16A N6 3.0581 no . 1_455
H16A N8 2.8204 no . 2_556
H16A C14 3.2165 no . 2_566
H16A C17 3.3887 no . 1_455
H16A C24 3.5770 no . 1_455
H16A H8C 3.2191 no . 1_554
H16A H14 2.6231 no . 2_566
H16A H15 3.5927 no . 2_566
H16A H24A 3.2211 no . 1_455
H16A H24C 3.5507 no . 1_455
H16B O3 2.7847 no . .
H16B N7 3.1217 no . .
H16B N8 2.7895 no . 2_556
H16B C17 3.2389 no . .
H16B C18 2.7300 no . .
H16B H8C 3.3428 no . 1_554
H16B H24B 3.2925 no . .
H16C N4 2.9216 no . 2_566
H16C C8 3.4869 no . 1_554
H16C C14 3.3738 no . 2_566
H16C C15 3.4107 no . 2_566
H16C C17 3.5117 no . .
H16C C24 3.5520 no . .
H16C H8C 2.6008 no . 1_554
H16C H14 3.1770 no . 2_566
H16C H15 3.2260 no . 2_566
H16C H22 3.5789 no . 2_666
H16C H23 3.1957 no . 2_666
H16C H24B 2.8042 no . .
H22 N4 2.5998 no . 1_655
H22 C4 3.4348 no . 1_655
H22 C9 2.7436 no . 1_655
H22 C10 3.4895 no . 1_655
H22 C24 3.3544 no . 2_666
H22 H16C 3.5789 no . 2_666
H22 H24A 2.9371 no . 2_666
H22 H24B 2.9369 no . 2_666
H23 O2 2.5725 no . 2_666
H23 N6 2.9845 no . 2_666
H23 C13 3.5772 no . 2_666
H23 C16 3.4413 no . 2_666
H23 C17 3.4778 no . 2_666
H23 H14 3.0049 no . 2_666
H23 H16C 3.1957 no . 2_666
H23 H23 3.5889 no . 2_666
H23 H24A 3.4682 no . 2_666
H23 H24B 3.4723 no . 2_666
H24A O1 3.4667 no . 1_654
H24A C14 3.3439 no . 2_666
H24A C15 3.4331 no . 2_666
H24A C22 3.3545 no . 2_666
H24A H8B 2.8603 no . 1_654
H24A H8C 3.4888 no . 1_654
H24A H14 2.6973 no . 2_666
H24A H15 2.8900 no . 2_666
H24A H16A 3.2211 no . 1_655
H24A H22 2.9371 no . 2_666
H24A H23 3.4682 no . 2_666
H24A H31 3.2503 no . 2_666
H24A H32C 3.4987 no . 1_554
H24B N4 2.8487 no . 2_566
H24B C16 3.3932 no . .
H24B C32 3.2978 no . 1_554
H24B H8B 3.3872 no . 1_654
H24B H16B 3.2925 no . .
H24B H16C 2.8042 no . .
H24B H22 2.9369 no . 2_666
H24B H23 3.4723 no . 2_666
H24B H32B 3.2344 no . 1_554
H24B H32C 2.5426 no . 1_554
H24C N8 3.1137 no . 2_656
H24C C8 2.9887 no . 1_654
H24C C32 3.4782 no . 1_554
H24C H8A 3.3915 no . 1_654
H24C H8B 2.0858 no . 1_654
H24C H8C 3.2348 no . 1_654
H24C H16A 3.5507 no . 1_655
H24C H27 2.9494 no . 2_656
H24C H32B 3.4261 no . 1_554
H24C H32C 2.7576 no . 1_554
H27 O3 2.5905 no . 2_656
H27 C6 3.5978 no . 1_655
H27 C18 3.4826 no . 2_656
H27 H8A 3.5536 no . 2_557
H27 H8B 3.3277 no . 2_557
H27 H11 3.5323 no . 1_655
H27 H24C 2.9494 no . 2_656
H28 O4 2.6212 no . 2_657
H28 N1 3.5001 no . 1_655
H28 C8 3.5041 no . 2_557
H28 C32 3.4810 no . 2_657
H28 H8A 3.2330 no . 2_557
H28 H8B 3.1357 no . 2_557
H28 H28 3.0000 no . 2_657
H28 H32C 3.2317 no . 2_657
H30 O1 2.7173 no . 2_567
H30 N3 3.3007 no . 2_567
H30 C2 3.3740 no . 2_567
H30 H30 3.5696 no . 2_667
H30 H32B 3.4704 no . 2_667
H31 O1 2.6063 no . 2_567
H31 C15 3.1102 no . .
H31 H15 2.6056 no . .
H31 H24A 3.2503 no . 2_666
H31 H32B 3.3385 no . 2_667
H32A N1 3.0559 no . .
H32A N2 2.8452 no . .
H32A N4 2.8770 no . 2_567
H32A C1 3.0965 no . .
H32A C3 3.4726 no . .
H32A C9 3.5100 no . 2_567
H32A H8C 3.5510 no . .
H32B O1 2.6265 no . 1_655
H32B N4 3.0450 no . 2_567
H32B C2 2.9894 no . 1_655
H32B H8B 3.2980 no . 1_655
H32B H24B 3.2344 no . 1_556
H32B H24C 3.4261 no . 1_556
H32B H30 3.4704 no . 2_667
H32B H31 3.3385 no . 2_667
H32C N4 2.9372 no . 2_567
H32C C24 3.0587 no . 1_556
H32C H7 3.4294 no . 2_557
H32C H8B 3.2604 no . 1_655
H32C H8C 3.4867 no . .
H32C H24A 3.4987 no . 1_556
H32C H24B 2.5426 no . 1_556
H32C H24C 2.7576 no . 1_556
H32C H28 3.2317 no . 2_657
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C16 O2 C13 C12 14.5(8) no . . . .
C16 O2 C13 C14 -168.3(5) no . . . .
C32 O4 C29 C28 -175.0(5) no . . . .
C32 O4 C29 C30 5.7(8) no . . . .
N2 N1 C3 N3 -4.9(8) no . . . .
N2 N1 C3 C4 177.1(4) no . . . .
C3 N1 N2 C1 3.5(7) no . . . .
N2 N1 C7 C6 -178.6(5) no . . . .
C7 N1 N2 C1 -177.7(5) no . . . .
C3 N1 C7 C6 0.3(8) no . . . .
C7 N1 C3 N3 176.3(5) no . . . .
C7 N1 C3 C4 -1.7(7) no . . . .
N1 N2 C1 C2 1.4(8) no . . . .
N1 N2 C1 C8 -179.3(4) no . . . .
C2 N3 C3 N1 1.0(7) no . . . .
C2 N3 C3 C4 178.8(4) no . . . .
C3 N3 C2 O1 -178.2(5) no . . . .
C3 N3 C2 C1 3.6(7) no . . . .
N6 N5 C19 N7 -1.1(8) no . . . .
N6 N5 C19 C20 -179.3(4) no . . . .
C19 N5 N6 C17 1.2(7) no . . . .
N6 N5 C23 C22 177.3(5) no . . . .
C23 N5 N6 C17 -177.8(4) no . . . .
C19 N5 C23 C22 -1.8(8) no . . . .
C23 N5 C19 N7 177.8(5) no . . . .
C23 N5 C19 C20 -0.3(8) no . . . .
N5 N6 C17 C18 -0.8(8) no . . . .
N5 N6 C17 C24 178.1(4) no . . . .
C18 N7 C19 N5 0.6(8) no . . . .
C18 N7 C19 C20 178.7(5) no . . . .
C19 N7 C18 O3 -178.8(5) no . . . .
C19 N7 C18 C17 -0.2(7) no . . . .
N2 C1 C2 O1 176.7(5) no . . . .
N2 C1 C2 N3 -5.0(8) no . . . .
C8 C1 C2 O1 -2.6(8) no . . . .
C8 C1 C2 N3 175.6(5) no . . . .
N1 C3 C4 C5 -0.3(7) no . . . .
N1 C3 C4 C9 178.2(4) no . . . .
N3 C3 C4 C5 -178.3(5) no . . . .
N3 C3 C4 C9 0.3(7) no . . . .
C3 C4 C5 C6 3.5(8) no . . . .
C3 C4 C5 C10 -178.6(4) no . . . .
C9 C4 C5 C6 -174.9(5) no . . . .
C9 C4 C5 C10 3.0(8) no . . . .
C4 C5 C6 C7 -5.0(8) no . . . .
C4 C5 C10 C11 -136.0(5) no . . . .
C4 C5 C10 C15 48.4(8) no . . . .
C6 C5 C10 C11 41.8(8) no . . . .
C6 C5 C10 C15 -133.8(6) no . . . .
C10 C5 C6 C7 177.1(5) no . . . .
C5 C6 C7 N1 3.2(9) no . . . .
C5 C10 C11 C12 -177.3(5) no . . . .
C5 C10 C15 C14 175.8(5) no . . . .
C11 C10 C15 C14 0.1(8) no . . . .
C15 C10 C11 C12 -1.7(9) no . . . .
C10 C11 C12 C13 1.6(9) no . . . .
C11 C12 C13 O2 177.2(5) no . . . .
C11 C12 C13 C14 0.2(9) no . . . .
O2 C13 C14 C15 -179.1(5) no . . . .
C12 C13 C14 C15 -1.7(9) no . . . .
C13 C14 C15 C10 1.6(9) no . . . .
N6 C17 C18 O3 179.0(6) no . . . .
N6 C17 C18 N7 0.3(9) no . . . .
C24 C17 C18 O3 0.2(9) no . . . .
C24 C17 C18 N7 -178.5(5) no . . . .
N5 C19 C20 C21 1.7(8) no . . . .
N5 C19 C20 C25 177.9(4) no . . . .
N7 C19 C20 C21 -176.5(5) no . . . .
N7 C19 C20 C25 -0.4(8) no . . . .
C19 C20 C21 C22 -1.0(8) no . . . .
C19 C20 C21 C26 179.4(5) no . . . .
C25 C20 C21 C22 -177.0(5) no . . . .
C25 C20 C21 C26 3.4(8) no . . . .
C20 C21 C22 C23 -1.2(8) no . . . .
C20 C21 C26 C27 45.0(8) no . . . .
C20 C21 C26 C31 -134.3(6) no . . . .
C22 C21 C26 C27 -134.7(5) no . . . .
C22 C21 C26 C31 46.1(7) no . . . .
C26 C21 C22 C23 178.5(5) no . . . .
C21 C22 C23 N5 2.6(9) no . . . .
C21 C26 C27 C28 -179.6(5) no . . . .
C21 C26 C31 C30 178.0(5) no . . . .
C27 C26 C31 C30 -1.3(8) no . . . .
C31 C26 C27 C28 -0.3(8) no . . . .
C26 C27 C28 C29 2.2(8) no . . . .
C27 C28 C29 O4 178.1(5) no . . . .
C27 C28 C29 C30 -2.5(8) no . . . .
O4 C29 C30 C31 -179.9(5) no . . . .
C28 C29 C30 C31 0.8(9) no . . . .
C29 C30 C31 C26 1.1(9) no . . . .
