#------------------------------------------------------------------------------
#$Date: 2023-02-01 11:22:26 +0200 (Wed, 01 Feb 2023) $
#$Revision: 280727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/66/8106648.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_8106648
loop_
_publ_author_name
'Wang, Kun-Yan'
'Yang, Xiao-Li'
_publ_section_title
;
 Crystal structure of
 2-(2-ethoxyphenyl)-7-propyl-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one,
 C17H20N4O2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              703
_journal_page_last               705
_journal_paper_doi               10.1515/ncrs-2016-0333
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C17 H20 N4 O2'
_chemical_formula_sum            'C17 H20 N4 O2'
_chemical_formula_weight         312.37
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                95.422(2)
_cell_angle_beta                 95.122(2)
_cell_angle_gamma                96.574(2)
_cell_formula_units_Z            4
_cell_length_a                   7.2692(4)
_cell_length_b                   10.5261(5)
_cell_length_c                   20.9563(10)
_cell_measurement_reflns_used    5429
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.91
_cell_volume                     1577.69(14)
_computing_cell_refinement       'CAD-4 Software [3]'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989) [3]'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995) [4]'
_computing_molecular_graphics    'SHELXTL [6]'
_computing_publication_material  'PLATON (Spek, 2003) [6]'
_computing_structure_refinement  'SHELXTL [6]'
_computing_structure_solution    'SHELXTL (Bruker, 2000)[6]'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15017
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0401P)²+1.1071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                3795
_reflns_number_total             5685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0333_suppl.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1577.68(14)
_cod_original_sg_symbol_Hall     '-P 1   '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               8106648
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.4706(4) 0.1971(2) 0.36998(12) 0.0273(6) Uani 1 1 d . . .
C2A C 0.3733(3) 0.1773(2) 0.26806(12) 0.0261(6) Uani 1 1 d . . .
C3A C 0.5181(3) 0.3152(2) 0.34899(11) 0.0244(6) Uani 1 1 d . . .
C4A C 0.6081(4) 0.4391(2) 0.37614(12) 0.0270(6) Uani 1 1 d . . .
C5A C 0.5399(3) 0.5056(2) 0.26795(11) 0.0219(5) Uani 1 1 d . . .
C6A C 0.5000(4) 0.1577(3) 0.43641(12) 0.0367(7) Uani 1 1 d . . .
H6A1 H 0.3815 0.1185 0.4489 0.055 Uiso 1 1 calc R . .
H6A2 H 0.5476 0.2335 0.4667 0.055 Uiso 1 1 calc R . .
H6A3 H 0.5901 0.0953 0.4372 0.055 Uiso 1 1 calc R . .
C7A C 0.2931(4) 0.1277(2) 0.20162(12) 0.0308(6) Uani 1 1 d . . .
H7A1 H 0.3957 0.1219 0.1738 0.037 Uiso 1 1 calc R . .
H7A2 H 0.2135 0.1898 0.1848 0.037 Uiso 1 1 calc R . .
C8A C 0.1786(4) -0.0030(2) 0.19717(13) 0.0350(7) Uani 1 1 d . . .
H8A1 H 0.0778 0.0015 0.2258 0.042 Uiso 1 1 calc R . .
H8A2 H 0.2587 -0.0663 0.2123 0.042 Uiso 1 1 calc R . .
C9A C 0.0935(5) -0.0486(3) 0.12858(14) 0.0481(8) Uani 1 1 d . . .
H9A1 H 0.0118 0.0129 0.1137 0.072 Uiso 1 1 calc R . .
H9A2 H 0.0210 -0.1333 0.1277 0.072 Uiso 1 1 calc R . .
H9A3 H 0.1929 -0.0546 0.1002 0.072 Uiso 1 1 calc R . .
C10A C 0.6287(4) 0.7393(2) 0.24672(12) 0.0257(6) Uani 1 1 d . . .
C11A C 0.5475(3) 0.6125(2) 0.22644(11) 0.0235(6) Uani 1 1 d . . .
C12A C 0.4632(4) 0.5868(2) 0.16353(12) 0.0270(6) Uani 1 1 d . . .
H12A H 0.4075 0.5018 0.1488 0.032 Uiso 1 1 calc R . .
C13A C 0.4579(4) 0.6805(3) 0.12185(13) 0.0322(6) Uani 1 1 d . . .
H13A H 0.3979 0.6607 0.0793 0.039 Uiso 1 1 calc R . .
C14A C 0.5413(4) 0.8034(3) 0.14300(13) 0.0339(7) Uani 1 1 d . . .
H14A H 0.5394 0.8685 0.1146 0.041 Uiso 1 1 calc R . .
C15A C 0.6274(4) 0.8333(2) 0.20490(13) 0.0325(7) Uani 1 1 d . . .
H15A H 0.6856 0.9181 0.2187 0.039 Uiso 1 1 calc R . .
C16A C 0.7731(4) 0.8949(2) 0.33565(13) 0.0367(7) Uani 1 1 d . . .
H16A H 0.6723 0.9499 0.3301 0.044 Uiso 1 1 calc R . .
H16B H 0.8808 0.9306 0.3144 0.044 Uiso 1 1 calc R . .
C17A C 0.8282(4) 0.8871(3) 0.40608(13) 0.0419(8) Uani 1 1 d . . .
H17A H 0.7197 0.8521 0.4263 0.063 Uiso 1 1 calc R . .
H17B H 0.8747 0.9733 0.4272 0.063 Uiso 1 1 calc R . .
H17C H 0.9262 0.8309 0.4106 0.063 Uiso 1 1 calc R . .
C1B C 0.7312(4) 0.2657(2) 0.08065(12) 0.0271(6) Uani 1 1 d . . .
C2B C 0.8249(3) 0.4684(2) 0.07770(11) 0.0244(6) Uani 1 1 d . . .
C3B C 0.8111(3) 0.3110(2) 0.14169(11) 0.0234(6) Uani 1 1 d . . .
C4B C 0.8399(3) 0.2613(2) 0.20283(11) 0.0258(6) Uani 1 1 d . . .
C5B C 0.9937(3) 0.4794(2) 0.24154(11) 0.0225(6) Uani 1 1 d . . .
C6B C 0.6524(4) 0.1312(2) 0.05536(13) 0.0361(7) Uani 1 1 d . . .
H6B1 H 0.5261 0.1310 0.0346 0.054 Uiso 1 1 calc R . .
H6B2 H 0.6484 0.0775 0.0910 0.054 Uiso 1 1 calc R . .
H6B3 H 0.7310 0.0970 0.0239 0.054 Uiso 1 1 calc R . .
C7B C 0.8674(4) 0.5992(2) 0.05757(11) 0.0269(6) Uani 1 1 d . . .
H7B1 H 1.0032 0.6170 0.0551 0.032 Uiso 1 1 calc R . .
H7B2 H 0.8332 0.6630 0.0909 0.032 Uiso 1 1 calc R . .
C8B C 0.7657(4) 0.6168(2) -0.00728(12) 0.0311(6) Uani 1 1 d . . .
H8B1 H 0.8043 0.5564 -0.0412 0.037 Uiso 1 1 calc R . .
H8B2 H 0.6300 0.5959 -0.0057 0.037 Uiso 1 1 calc R . .
C9B C 0.8067(4) 0.7534(3) -0.02437(14) 0.0427(8) Uani 1 1 d . . .
H9B1 H 0.7614 0.8129 0.0077 0.064 Uiso 1 1 calc R . .
H9B2 H 0.7440 0.7604 -0.0670 0.064 Uiso 1 1 calc R . .
H9B3 H 0.9413 0.7751 -0.0248 0.064 Uiso 1 1 calc R . .
C10B C 1.1363(3) 0.5327(2) 0.35870(12) 0.0252(6) Uani 1 1 d . . .
C11B C 1.0936(3) 0.5676(2) 0.29644(11) 0.0233(6) Uani 1 1 d . . .
C12B C 1.1489(4) 0.6944(2) 0.28544(12) 0.0276(6) Uani 1 1 d . . .
H12B H 1.1215 0.7200 0.2437 0.033 Uiso 1 1 calc R . .
C13B C 1.2420(4) 0.7836(2) 0.33325(12) 0.0305(6) Uani 1 1 d . . .
H13B H 1.2786 0.8693 0.3246 0.037 Uiso 1 1 calc R . .
C14B C 1.2812(4) 0.7465(3) 0.39382(12) 0.0329(7) Uani 1 1 d . . .
H14B H 1.3451 0.8074 0.4271 0.039 Uiso 1 1 calc R . .
C15B C 1.2292(4) 0.6220(2) 0.40701(12) 0.0307(6) Uani 1 1 d . . .
H15B H 1.2569 0.5978 0.4490 0.037 Uiso 1 1 calc R . .
C16B C 1.1066(4) 0.3700(3) 0.43307(12) 0.0329(7) Uani 1 1 d . . .
H16C H 1.0417 0.4243 0.4626 0.039 Uiso 1 1 calc R . .
H16D H 1.2399 0.3785 0.4494 0.039 Uiso 1 1 calc R . .
C17B C 1.0212(4) 0.2320(3) 0.42765(14) 0.0407(7) Uani 1 1 d . . .
H17D H 0.8900 0.2253 0.4107 0.061 Uiso 1 1 calc R . .
H17E H 1.0303 0.2008 0.4703 0.061 Uiso 1 1 calc R . .
H17F H 1.0877 0.1797 0.3984 0.061 Uiso 1 1 calc R . .
N1A N 0.3824(3) 0.1128(2) 0.31991(10) 0.0299(5) Uani 1 1 d . . .
N2A N 0.4529(3) 0.30034(18) 0.28379(9) 0.0240(5) Uani 1 1 d . . .
N3A N 0.6151(3) 0.5280(2) 0.33119(10) 0.0280(5) Uani 1 1 d . . .
H3AA H 0.664(4) 0.604(3) 0.3452(12) 0.034 Uiso 1 1 d . . .
N4A N 0.4597(3) 0.39431(19) 0.24197(9) 0.0242(5) Uani 1 1 d . . .
N1B N 0.7403(3) 0.36373(19) 0.04179(10) 0.0274(5) Uani 1 1 d . . .
N2B N 0.8710(3) 0.44048(18) 0.13839(9) 0.0235(5) Uani 1 1 d . . .
N3B N 0.9363(3) 0.3526(2) 0.24990(10) 0.0266(5) Uani 1 1 d . . .
H3BA H 0.963(4) 0.332(2) 0.2895(13) 0.032 Uiso 1 1 d . . .
N4B N 0.9637(3) 0.52731(18) 0.18745(9) 0.0234(5) Uani 1 1 d . . .
O1A O 0.6749(3) 0.46841(17) 0.43232(8) 0.0373(5) Uani 1 1 d . . .
O2A O 0.7098(3) 0.76424(16) 0.30917(8) 0.0340(5) Uani 1 1 d . . .
O1B O 0.7903(3) 0.15191(16) 0.21513(8) 0.0342(5) Uani 1 1 d . . .
O2B O 1.0847(3) 0.40724(16) 0.36868(8) 0.0343(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
N1A C1A C3A 110.0(2) . .
N1A C1A C6A 121.3(2) . .
C3A C1A C6A 128.7(2) . .
N1A C2A N2A 110.0(2) . .
N1A C2A C7A 127.7(2) . .
N2A C2A C7A 122.4(2) . .
C1A C3A N2A 105.0(2) . .
C1A C3A C4A 137.3(2) . .
N2A C3A C4A 117.7(2) . .
O1A C4A N3A 121.4(2) . .
O1A C4A C3A 126.2(2) . .
N3A C4A C3A 112.4(2) . .
N4A C5A N3A 123.1(2) . .
N4A C5A C11A 117.1(2) . .
N3A C5A C11A 119.8(2) . .
C1A C6A H6A1 109.5 . .
C1A C6A H6A2 109.5 . .
H6A1 C6A H6A2 109.5 . .
C1A C6A H6A3 109.5 . .
H6A1 C6A H6A3 109.5 . .
H6A2 C6A H6A3 109.5 . .
C2A C7A C8A 113.5(2) . .
C2A C7A H7A1 108.9 . .
C8A C7A H7A1 108.9 . .
C2A C7A H7A2 108.9 . .
C8A C7A H7A2 108.9 . .
H7A1 C7A H7A2 107.7 . .
C7A C8A C9A 111.9(2) . .
C7A C8A H8A1 109.2 . .
C9A C8A H8A1 109.2 . .
C7A C8A H8A2 109.2 . .
C9A C8A H8A2 109.2 . .
H8A1 C8A H8A2 107.9 . .
C8A C9A H9A1 109.5 . .
C8A C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C8A C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
O2A C10A C15A 122.2(2) . .
O2A C10A C11A 117.1(2) . .
C15A C10A C11A 120.7(2) . .
C12A C11A C10A 117.4(2) . .
C12A C11A C5A 117.8(2) . .
C10A C11A C5A 124.7(2) . .
C13A C12A C11A 122.2(2) . .
C13A C12A H12A 118.9 . .
C11A C12A H12A 118.9 . .
C14A C13A C12A 118.8(2) . .
C14A C13A H13A 120.6 . .
C12A C13A H13A 120.6 . .
C13A C14A C15A 121.0(2) . .
C13A C14A H14A 119.5 . .
C15A C14A H14A 119.5 . .
C14A C15A C10A 119.8(2) . .
C14A C15A H15A 120.1 . .
C10A C15A H15A 120.1 . .
O2A C16A C17A 105.1(2) . .
O2A C16A H16A 110.7 . .
C17A C16A H16A 110.7 . .
O2A C16A H16B 110.7 . .
C17A C16A H16B 110.7 . .
H16A C16A H16B 108.8 . .
C16A C17A H17A 109.5 . .
C16A C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C16A C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
N1B C1B C3B 109.7(2) . .
N1B C1B C6B 121.9(2) . .
C3B C1B C6B 128.3(2) . .
N1B C2B N2B 110.0(2) . .
N1B C2B C7B 127.5(2) . .
N2B C2B C7B 122.5(2) . .
C1B C3B N2B 104.9(2) . .
C1B C3B C4B 137.2(2) . .
N2B C3B C4B 117.8(2) . .
O1B C4B N3B 120.9(2) . .
O1B C4B C3B 126.7(2) . .
N3B C4B C3B 112.4(2) . .
N4B C5B N3B 123.1(2) . .
N4B C5B C11B 117.0(2) . .
N3B C5B C11B 119.9(2) . .
C1B C6B H6B1 109.5 . .
C1B C6B H6B2 109.5 . .
H6B1 C6B H6B2 109.5 . .
C1B C6B H6B3 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 109.5 . .
C2B C7B C8B 113.5(2) . .
C2B C7B H7B1 108.9 . .
C8B C7B H7B1 108.9 . .
C2B C7B H7B2 108.9 . .
C8B C7B H7B2 108.9 . .
H7B1 C7B H7B2 107.7 . .
C9B C8B C7B 111.6(2) . .
C9B C8B H8B1 109.3 . .
C7B C8B H8B1 109.3 . .
C9B C8B H8B2 109.3 . .
C7B C8B H8B2 109.3 . .
H8B1 C8B H8B2 108.0 . .
C8B C9B H9B1 109.5 . .
C8B C9B H9B2 109.5 . .
H9B1 C9B H9B2 109.5 . .
C8B C9B H9B3 109.5 . .
H9B1 C9B H9B3 109.5 . .
H9B2 C9B H9B3 109.5 . .
O2B C10B C15B 122.2(2) . .
O2B C10B C11B 117.1(2) . .
C15B C10B C11B 120.7(2) . .
C12B C11B C10B 117.6(2) . .
C12B C11B C5B 117.6(2) . .
C10B C11B C5B 124.8(2) . .
C13B C12B C11B 122.0(2) . .
C13B C12B H12B 119.0 . .
C11B C12B H12B 119.0 . .
C12B C13B C14B 119.0(2) . .
C12B C13B H13B 120.5 . .
C14B C13B H13B 120.5 . .
C13B C14B C15B 121.1(2) . .
C13B C14B H14B 119.4 . .
C15B C14B H14B 119.4 . .
C14B C15B C10B 119.7(2) . .
C14B C15B H15B 120.2 . .
C10B C15B H15B 120.2 . .
O2B C16B C17B 105.4(2) . .
O2B C16B H16C 110.7 . .
C17B C16B H16C 110.7 . .
O2B C16B H16D 110.7 . .
C17B C16B H16D 110.7 . .
H16C C16B H16D 108.8 . .
C16B C17B H17D 109.5 . .
C16B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C16B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C2A N1A C1A 106.9(2) . .
C2A N2A N4A 124.80(19) . .
C2A N2A C3A 108.19(19) . .
N4A N2A C3A 126.96(19) . .
C5A N3A C4A 125.7(2) . .
C5A N3A H3AA 118.0(18) . .
C4A N3A H3AA 116.1(18) . .
C5A N4A N2A 113.99(19) . .
C2B N1B C1B 107.1(2) . .
C2B N2B N4B 124.72(19) . .
C2B N2B C3B 108.33(19) . .
N4B N2B C3B 126.95(19) . .
C5B N3B C4B 125.4(2) . .
C5B N3B H3BA 114.4(17) . .
C4B N3B H3BA 120.2(17) . .
C5B N4B N2B 114.14(19) . .
C10A O2A C16A 119.83(19) . .
C10B O2B C16B 119.24(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A N1A 1.369(3) .
C1A C3A 1.374(3) .
C1A C6A 1.494(3) .
C2A N1A 1.335(3) .
C2A N2A 1.355(3) .
C2A C7A 1.483(3) .
C3A N2A 1.394(3) .
C3A C4A 1.432(3) .
C4A O1A 1.230(3) .
C4A N3A 1.389(3) .
C5A N4A 1.294(3) .
C5A N3A 1.376(3) .
C5A C11A 1.485(3) .
C6A H6A1 0.9800 .
C6A H6A2 0.9800 .
C6A H6A3 0.9800 .
C7A C8A 1.515(3) .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C8A C9A 1.524(4) .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
C10A O2A 1.375(3) .
C10A C15A 1.383(3) .
C10A C11A 1.406(3) .
C11A C12A 1.392(3) .
C12A C13A 1.379(3) .
C12A H12A 0.9500 .
C13A C14A 1.379(4) .
C13A H13A 0.9500 .
C14A C15A 1.381(4) .
C14A H14A 0.9500 .
C15A H15A 0.9500 .
C16A O2A 1.441(3) .
C16A C17A 1.507(4) .
C16A H16A 0.9900 .
C16A H16B 0.9900 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C1B N1B 1.373(3) .
C1B C3B 1.375(3) .
C1B C6B 1.493(3) .
C2B N1B 1.328(3) .
C2B N2B 1.354(3) .
C2B C7B 1.485(3) .
C3B N2B 1.392(3) .
C3B C4B 1.437(3) .
C4B O1B 1.224(3) .
C4B N3B 1.389(3) .
C5B N4B 1.295(3) .
C5B N3B 1.385(3) .
C5B C11B 1.486(3) .
C6B H6B1 0.9800 .
C6B H6B2 0.9800 .
C6B H6B3 0.9800 .
C7B C8B 1.525(3) .
C7B H7B1 0.9900 .
C7B H7B2 0.9900 .
C8B C9B 1.518(4) .
C8B H8B1 0.9900 .
C8B H8B2 0.9900 .
C9B H9B1 0.9800 .
C9B H9B2 0.9800 .
C9B H9B3 0.9800 .
C10B O2B 1.372(3) .
C10B C15B 1.384(3) .
C10B C11B 1.406(3) .
C11B C12B 1.396(3) .
C12B C13B 1.378(3) .
C12B H12B 0.9500 .
C13B C14B 1.378(4) .
C13B H13B 0.9500 .
C14B C15B 1.382(4) .
C14B H14B 0.9500 .
C15B H15B 0.9500 .
C16B O2B 1.441(3) .
C16B C17B 1.503(4) .
C16B H16C 0.9900 .
C16B H16D 0.9900 .
C17B H17D 0.9800 .
C17B H17E 0.9800 .
C17B H17F 0.9800 .
N2A N4A 1.382(3) .
N3A H3AA 0.85(3) .
N2B N4B 1.380(3) .
N3B H3BA 0.89(3) .
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
N3A H3AA O2A 0.85(3) 1.92(3) 2.599(3) 136(2) . yes
N3B H3BA O2B 0.89(3) 1.87(3) 2.607(3) 139(2) . yes
C13A H13A N1B 0.9500 2.6200 3.566(3) 172.00 2_665 yes
C13B H13B N1A 0.9500 2.6000 3.543(3) 171.00 1_665 yes
C15A H15A O1B 0.9500 2.5000 3.407(3) 159.00 1_565 yes
