#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/52/4505264.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_4505264
loop_
_publ_author_name
'Nesterov, Volodymyr V.'
'Antipin, Mikhail Yu.'
'Nesterov, Vladimir N.'
'Penn, Benjamin G.'
'Frazier, Donald O.'
'Timofeeva, Tatiana V.'
_publ_section_title
;
 Thermally Stable Imines as New Potential Nonlinear Optical Materials
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              521
_journal_paper_doi               10.1021/cg034068c
_journal_volume                  4
_journal_year                    2004
_chemical_formula_moiety         'C17 H19 N5'
_chemical_formula_sum            'C17 H19 N5'
_chemical_formula_weight         293.37
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.973(12)
_cell_length_b                   12.074(4)
_cell_length_c                   8.297(3)
_cell_measurement_reflns_used    320
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      4
_cell_volume                     3203(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21648
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.4(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8725
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0579
_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)+(0.0625P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                5140
_reflns_number_total             8725
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg034068csi20030428_125821.cif
_cod_data_source_block           3j
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4505264
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
N1 N 0.68505(5) 0.48688(15) 0.8394(3) 0.0322(4) Uani 1 1 d
N2 N 0.77697(6) 0.36961(18) 0.9773(3) 0.0432(6) Uani 1 1 d
N3 N 0.81991(6) 0.64121(18) 0.7184(3) 0.0461(6) Uani 1 1 d
N4 N 0.71360(7) 0.67124(19) 0.6771(3) 0.0399(6) Uani 1 1 d
N5 N 0.45041(5) 0.08333(14) 0.9157(2) 0.0311(5) Uani 1 1 d
N1' N 0.33034(5) 0.03207(16) 0.3144(3) 0.0338(5) Uani 1 1 d
N2' N 0.23696(6) 0.13280(17) 0.4624(3) 0.0421(5) Uani 1 1 d
N3' N 0.19831(7) -0.14271(19) 0.2069(3) 0.0502(6) Uani 1 1 d
N4' N 0.30426(8) -0.1609(2) 0.1619(3) 0.0459(6) Uani 1 1 d
N5' N 0.55881(5) 0.45871(14) 0.4321(2) 0.0302(4) Uani 1 1 d
C1 C 0.57148(6) 0.22756(18) 0.9541(3) 0.0287(5) Uani 1 1 d
C2 C 0.53849(7) 0.28149(19) 0.8736(3) 0.0331(6) Uani 1 1 d
C3 C 0.49919(7) 0.23496(18) 0.8600(3) 0.0307(5) Uani 1 1 d
C4 C 0.48953(6) 0.13110(17) 0.9296(3) 0.0280(5) Uani 1 1 d
C5 C 0.52226(7) 0.07776(19) 1.0153(3) 0.0293(5) Uani 1 1 d
C6 C 0.56179(7) 0.12449(19) 1.0233(3) 0.0302(5) Uani 1 1 d
C7 C 0.61387(6) 0.26998(19) 0.9605(3) 0.0306(5) Uani 1 1 d
C8 C 0.62789(7) 0.3673(2) 0.9025(3) 0.0324(5) Uani 1 1 d
C9 C 0.67137(7) 0.39722(18) 0.9069(3) 0.0313(5) Uani 1 1 d
C10 C 0.72787(6) 0.51012(18) 0.8367(3) 0.0308(5) Uani 1 1 d
C11 C 0.75744(6) 0.43564(19) 0.9118(3) 0.0333(5) Uani 1 1 d
C12 C 0.74055(7) 0.60197(18) 0.7520(3) 0.0323(5) Uani 1 1 d
C13 C 0.78493(7) 0.62525(19) 0.7359(3) 0.0337(5) Uani 1 1 d
C14 C 0.41727(7) 0.1359(2) 0.8207(4) 0.0377(6) Uani 1 1 d
C15 C 0.44589(7) -0.03626(18) 0.9447(3) 0.0328(5) Uani 1 1 d
C16 C 0.43249(9) -0.0633(2) 1.1136(3) 0.0397(6) Uani 1 1 d
C17 C 0.37342(8) 0.1067(2) 0.8739(5) 0.0493(8) Uani 1 1 d
C1' C 0.43885(6) 0.30602(17) 0.4385(3) 0.0271(5) Uani 1 1 d
C2' C 0.47176(7) 0.26413(17) 0.3430(3) 0.0273(5) Uani 1 1 d
C3' C 0.51080(6) 0.31290(18) 0.3410(3) 0.0274(5) Uani 1 1 d
C4' C 0.52006(6) 0.40778(16) 0.4356(3) 0.0247(5) Uani 1 1 d
C5' C 0.48732(7) 0.44915(19) 0.5321(3) 0.0281(5) Uani 1 1 d
C6' C 0.44807(7) 0.39939(18) 0.5314(3) 0.0282(5) Uani 1 1 d
C7' C 0.39737(6) 0.25638(19) 0.4431(3) 0.0284(5) Uani 1 1 d
C8' C 0.38519(7) 0.16123(19) 0.3754(3) 0.0314(5) Uani 1 1 d
C9' C 0.34254(7) 0.12173(18) 0.3843(3) 0.0309(5) Uani 1 1 d
C10' C 0.28818(6) 0.00151(18) 0.3165(3) 0.0289(5) Uani 1 1 d
C11' C 0.25787(7) 0.07062(18) 0.3950(3) 0.0330(5) Uani 1 1 d
C12' C 0.27685(7) -0.09255(18) 0.2343(3) 0.0329(5) Uani 1 1 d
C13' C 0.23289(8) -0.12158(19) 0.2221(3) 0.0354(6) Uani 1 1 d
C14' C 0.59331(6) 0.40973(19) 0.3396(3) 0.0304(5) Uani 1 1 d
C15' C 0.56714(7) 0.5469(2) 0.5497(3) 0.0317(5) Uani 1 1 d
C16' C 0.61041(8) 0.5973(2) 0.5424(4) 0.0397(6) Uani 1 1 d
C17' C 0.61549(8) 0.3158(2) 0.4250(4) 0.0445(7) Uani 1 1 d
H4NA H 0.6860(7) 0.6513(17) 0.679(3) 0.021(6) Uiso 1 1 d
H4NB H 0.7208(8) 0.730(2) 0.620(4) 0.048(8) Uiso 1 1 d
H2 H 0.5442(6) 0.3472(18) 0.823(3) 0.026(6) Uiso 1 1 d
H3 H 0.4791(7) 0.2736(19) 0.798(3) 0.035(6) Uiso 1 1 d
H5 H 0.5180(6) 0.0104(18) 1.070(3) 0.021(6) Uiso 1 1 d
H6 H 0.5830(7) 0.0821(19) 1.078(3) 0.036(7) Uiso 1 1 d
H7 H 0.6340(6) 0.2254(16) 1.017(2) 0.012(5) Uiso 1 1 d
H8 H 0.6104(6) 0.4178(17) 0.851(3) 0.026(6) Uiso 1 1 d
H9 H 0.6897(7) 0.3407(18) 0.957(3) 0.031(6) Uiso 1 1 d
H14A H 0.4211(8) 0.115(2) 0.707(4) 0.047(8) Uiso 1 1 d
H14B H 0.4216(6) 0.2149(18) 0.826(3) 0.024(5) Uiso 1 1 d
H15A H 0.4249(7) -0.0659(18) 0.871(3) 0.030(6) Uiso 1 1 d
H15B H 0.4715(7) -0.0728(18) 0.920(3) 0.029(6) Uiso 1 1 d
H16A H 0.4337(9) -0.143(2) 1.145(4) 0.062(9) Uiso 1 1 d
H16B H 0.4043(7) -0.0396(18) 1.127(3) 0.028(6) Uiso 1 1 d
H16C H 0.4489(10) -0.018(3) 1.197(4) 0.076(10) Uiso 1 1 d
H17A H 0.3544(8) 0.150(2) 0.816(4) 0.050(8) Uiso 1 1 d
H17B H 0.3688(9) 0.131(2) 0.997(4) 0.068(10) Uiso 1 1 d
H17C H 0.3660(7) 0.026(2) 0.865(3) 0.050(7) Uiso 1 1 d
H4NC H 0.3295(9) -0.139(2) 0.159(4) 0.055(9) Uiso 1 1 d
H4ND H 0.2965(9) -0.212(3) 0.099(4) 0.062(10) Uiso 1 1 d
H2' H 0.4675(6) 0.1964(19) 0.278(3) 0.029(6) Uiso 1 1 d
H3' H 0.5314(7) 0.2764(17) 0.278(3) 0.029(6) Uiso 1 1 d
H5' H 0.4913(7) 0.5114(19) 0.599(3) 0.033(6) Uiso 1 1 d
H6' H 0.4266(7) 0.4306(19) 0.603(3) 0.040(7) Uiso 1 1 d
H7' H 0.3772(6) 0.2992(17) 0.498(3) 0.020(5) Uiso 1 1 d
H8' H 0.4065(7) 0.1171(17) 0.316(3) 0.028(6) Uiso 1 1 d
H9' H 0.3238(7) 0.1673(17) 0.446(3) 0.032(6) Uiso 1 1 d
H14C H 0.5822(7) 0.383(2) 0.233(4) 0.041(7) Uiso 1 1 d
H14D H 0.6130(6) 0.4712(18) 0.314(3) 0.031(6) Uiso 1 1 d
H15C H 0.5467(8) 0.603(2) 0.533(4) 0.052(8) Uiso 1 1 d
H15D H 0.5641(7) 0.5159(19) 0.657(3) 0.034(7) Uiso 1 1 d
H16D H 0.6150(8) 0.633(2) 0.432(4) 0.059(9) Uiso 1 1 d
H16E H 0.6117(7) 0.657(2) 0.626(3) 0.041(7) Uiso 1 1 d
H16F H 0.6316(8) 0.542(2) 0.573(4) 0.056(8) Uiso 1 1 d
H17D H 0.6368(9) 0.282(2) 0.358(4) 0.067(9) Uiso 1 1 d
H17E H 0.6274(8) 0.342(2) 0.533(3) 0.041(7) Uiso 1 1 d
H17F H 0.5965(9) 0.252(3) 0.451(4) 0.075(9) Uiso 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C9 N1 C10 120.37(19)
C12 N4 H4NA 116.5(13)
C12 N4 H4NB 125.2(16)
H4NA N4 H4NB 118(2)
C4 N5 C14 121.23(18)
C4 N5 C15 119.01(18)
C14 N5 C15 116.23(18)
C9' N1' C10' 120.5(2)
C12' N4' H4NC 116.2(19)
C12' N4' H4ND 122(2)
H4NC N4' H4ND 119(3)
C4' N5' C15' 118.10(18)
C4' N5' C14' 120.30(18)
C15' N5' C14' 120.21(18)
C6 C1 C2 116.00(19)
C6 C1 C7 120.2(2)
C2 C1 C7 123.7(2)
C3 C2 C1 122.2(2)
C3 C2 H2 119.8(14)
C1 C2 H2 117.9(14)
C2 C3 C4 121.7(2)
C2 C3 H3 117.5(14)
C4 C3 H3 120.7(14)
N5 C4 C3 122.24(19)
N5 C4 C5 121.3(2)
C3 C4 C5 116.5(2)
C6 C5 C4 120.8(2)
C6 C5 H5 117.6(12)
C4 C5 H5 121.7(12)
C5 C6 C1 122.8(2)
C5 C6 H6 116.6(14)
C1 C6 H6 120.5(14)
C8 C7 C1 127.3(2)
C8 C7 H7 116.1(11)
C1 C7 H7 116.5(11)
C7 C8 C9 122.2(2)
C7 C8 H8 122.3(13)
C9 C8 H8 115.4(13)
N1 C9 C8 121.7(2)
N1 C9 H9 123.9(12)
C8 C9 H9 114.2(12)
C12 C10 N1 117.33(19)
C12 C10 C11 121.98(19)
N1 C10 C11 120.6(2)
N2 C11 C10 172.1(2)
N4 C12 C10 123.1(2)
N4 C12 C13 117.4(2)
C10 C12 C13 119.4(2)
N3 C13 C12 177.6(3)
N5 C14 C17 114.4(2)
N5 C14 H14A 108.4(15)
C17 C14 H14A 109.6(16)
N5 C14 H14B 107.5(12)
C17 C14 H14B 110.5(12)
H14A C14 H14B 106(2)
N5 C15 C16 113.2(2)
N5 C15 H15A 108.9(13)
C16 C15 H15A 108.1(14)
N5 C15 H15B 109.6(13)
C16 C15 H15B 110.2(14)
H15A C15 H15B 106.6(19)
C15 C16 H16A 116.3(17)
C15 C16 H16B 108.3(14)
H16A C16 H16B 107(2)
C15 C16 H16C 111.5(18)
H16A C16 H16C 109(2)
H16B C16 H16C 104(2)
C14 C17 H17A 109.0(17)
C14 C17 H17B 110.0(16)
H17A C17 H17B 104(2)
C14 C17 H17C 115.0(14)
H17A C17 H17C 111(2)
H17B C17 H17C 108(2)
C6' C1' C2' 116.21(19)
C6' C1' C7' 120.7(2)
C2' C1' C7' 123.1(2)
C3' C2' C1' 121.9(2)
C3' C2' H2' 118.1(12)
C1' C2' H2' 119.9(12)
C2' C3' C4' 121.7(2)
C2' C3' H3' 115.8(13)
C4' C3' H3' 122.3(13)
N5' C4' C5' 121.3(2)
N5' C4' C3' 122.27(18)
C5' C4' C3' 116.43(19)
C6' C5' C4' 121.0(2)
C6' C5' H5' 118.0(13)
C4' C5' H5' 121.1(13)
C5' C6' C1' 122.8(2)
C5' C6' H6' 117.5(14)
C1' C6' H6' 119.7(14)
C8' C7' C1' 127.5(2)
C8' C7' H7' 118.4(12)
C1' C7' H7' 114.1(12)
C7' C8' C9' 122.4(2)
C7' C8' H8' 117.9(12)
C9' C8' H8' 119.6(12)
N1' C9' C8' 122.6(2)
N1' C9' H9' 122.2(13)
C8' C9' H9' 115.2(13)
C12' C10' N1' 117.8(2)
C12' C10' C11' 121.89(19)
N1' C10' C11' 120.2(2)
N2' C11' C10' 173.0(2)
N4' C12' C10' 123.9(2)
N4' C12' C13' 116.8(2)
C10' C12' C13' 119.3(2)
N3' C13' C12' 177.4(3)
N5' C14' C17' 114.1(2)
N5' C14' H14C 108.8(14)
C17' C14' H14C 109.8(14)
N5' C14' H14D 106.8(13)
C17' C14' H14D 111.2(12)
H14C C14' H14D 106(2)
N5' C15' C16' 115.5(2)
N5' C15' H15C 107.1(17)
C16' C15' H15C 109.9(16)
N5' C15' H15D 108.3(14)
C16' C15' H15D 106.3(13)
H15C C15' H15D 110(2)
C15' C16' H16D 109.5(15)
C15' C16' H16E 107.4(14)
H16D C16' H16E 108(2)
C15' C16' H16F 110.3(15)
H16D C16' H16F 115(2)
H16E C16' H16F 107(2)
C14' C17' H17D 112.1(18)
C14' C17' H17E 110.5(14)
H17D C17' H17E 112(2)
C14' C17' H17F 113.1(17)
H17D C17' H17F 103(2)
H17E C17' H17F 106(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C9 1.295(3)
N1 C10 1.398(3)
N2 C11 1.149(3)
N3 C13 1.144(3)
N4 C12 1.352(3)
N4 H4NA 0.91(2)
N4 H4NB 0.89(3)
N5 C4 1.382(3)
N5 C14 1.465(3)
N5 C15 1.471(3)
N1' C9' 1.289(3)
N1' C10' 1.398(3)
N2' C11' 1.150(3)
N3' C13' 1.142(3)
N4' C12' 1.345(3)
N4' H4NC 0.85(3)
N4' H4ND 0.85(3)
N5' C4' 1.383(3)
N5' C15' 1.468(3)
N5' C14' 1.468(3)
C1 C6 1.405(3)
C1 C2 1.408(3)
C1 C7 1.450(3)
C2 C3 1.381(3)
C2 H2 0.92(2)
C3 C4 1.415(3)
C3 H3 0.94(2)
C4 C5 1.420(3)
C5 C6 1.386(3)
C5 H5 0.94(2)
C6 H6 0.96(2)
C7 C8 1.347(3)
C7 H7 0.961(19)
C8 C9 1.437(3)
C8 H8 0.93(2)
C9 H9 0.99(2)
C10 C12 1.374(3)
C10 C11 1.446(3)
C12 C13 1.453(3)
C14 C17 1.512(4)
C14 H14A 0.98(3)
C14 H14B 0.97(2)
C15 C16 1.501(4)
C15 H15A 0.98(2)
C15 H15B 0.95(2)
C16 H16A 1.00(3)
C16 H16B 0.95(2)
C16 H16C 1.03(3)
C17 H17A 0.93(3)
C17 H17B 1.08(3)
C17 H17C 1.01(3)
C1' C6' 1.397(3)
C1' C2' 1.411(3)
C1' C7' 1.456(3)
C2' C3' 1.380(3)
C2' H2' 0.99(2)
C3' C4' 1.420(3)
C3' H3' 0.95(2)
C4' C5' 1.410(3)
C5' C6' 1.391(3)
C5' H5' 0.94(2)
C6' H6' 0.98(3)
C7' C8' 1.337(3)
C7' H7' 0.94(2)
C8' C9' 1.446(3)
C8' H8' 0.99(2)
C9' H9' 0.96(2)
C10' C12' 1.373(3)
C10' C11' 1.435(3)
C12' C13' 1.452(3)
C14' C17' 1.514(4)
C14' H14C 1.01(3)
C14' H14D 1.00(2)
C15' C16' 1.513(3)
C15' H15C 0.95(3)
C15' H15D 0.97(3)
C16' H16D 1.03(3)
C16' H16E 1.00(3)
C16' H16F 0.99(3)
C17' H17D 0.97(3)
C17' H17E 1.02(3)
C17' H17F 1.01(3)
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
C6 C1 C2 C3 -1.5(4)
C7 C1 C2 C3 175.2(2)
C1 C2 C3 C4 1.5(4)
C14 N5 C4 C3 3.0(4)
C15 N5 C4 C3 161.1(2)
C14 N5 C4 C5 -177.0(2)
C15 N5 C4 C5 -19.0(3)
C2 C3 C4 N5 -179.5(2)
C2 C3 C4 C5 0.5(3)
N5 C4 C5 C6 177.6(2)
C3 C4 C5 C6 -2.5(3)
C4 C5 C6 C1 2.6(4)
C2 C1 C6 C5 -0.5(4)
C7 C1 C6 C5 -177.4(2)
C6 C1 C7 C8 -178.9(3)
C2 C1 C7 C8 4.5(4)
C1 C7 C8 C9 -175.9(2)
C10 N1 C9 C8 -175.8(2)
C7 C8 C9 N1 174.4(2)
C9 N1 C10 C12 174.9(2)
C9 N1 C10 C11 -1.2(3)
C12 C10 C11 N2 -180(100)
N1 C10 C11 N2 -4(2)
N1 C10 C12 N4 2.2(3)
C11 C10 C12 N4 178.2(2)
N1 C10 C12 C13 -175.6(2)
C11 C10 C12 C13 0.4(3)
N4 C12 C13 N3 -91(6)
C10 C12 C13 N3 87(6)
C4 N5 C14 C17 -153.7(2)
C15 N5 C14 C17 47.7(3)
C4 N5 C15 C16 95.7(3)
C14 N5 C15 C16 -105.2(3)
C6' C1' C2' C3' -0.2(3)
C7' C1' C2' C3' 180.0(2)
C1' C2' C3' C4' 0.3(3)
C15' N5' C4' C5' 9.1(3)
C14' N5' C4' C5' 175.7(2)
C15' N5' C4' C3' -172.0(2)
C14' N5' C4' C3' -5.4(3)
C2' C3' C4' N5' -178.7(2)
C2' C3' C4' C5' 0.3(3)
N5' C4' C5' C6' 178.1(2)
C3' C4' C5' C6' -0.9(3)
C4' C5' C6' C1' 0.9(4)
C2' C1' C6' C5' -0.4(3)
C7' C1' C6' C5' 179.4(2)
C6' C1' C7' C8' -172.3(2)
C2' C1' C7' C8' 7.5(4)
C1' C7' C8' C9' -178.1(2)
C10' N1' C9' C8' -175.3(2)
C7' C8' C9' N1' 177.4(2)
C9' N1' C10' C12' 177.4(2)
C9' N1' C10' C11' 0.8(4)
C12' C10' C11' N2' -179(100)
N1' C10' C11' N2' -3(2)
N1' C10' C12' N4' 4.9(4)
C11' C10' C12' N4' -178.6(2)
N1' C10' C12' C13' -174.7(2)
C11' C10' C12' C13' 1.8(4)
N4' C12' C13' N3' -81(6)
C10' C12' C13' N3' 99(6)
C4' N5' C14' C17' -80.6(3)
C15' N5' C14' C17' 85.8(3)
C4' N5' C15' C16' 178.5(2)
C14' N5' C15' C16' 11.9(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145775
