#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/26/2222699.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222699
loop_
_publ_author_name
'Du, Lian-cai'
'Zeng, Wu-lan'
'Liu, Xue-ying'
'Jian, Fang-Fang'
_publ_section_title
;
 2-Hydroxybenzoic acid--purin-6-amine (3/1)
;
_journal_coeditor_code           HB5001
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1791
_journal_paper_doi               10.1107/S1600536809025240
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '3C7 H6 O3, C5 H5 N5'
_chemical_formula_moiety         '3(C7 H6 O3), C5 H5 N5'
_chemical_formula_sum            'C26 H23 N5 O9'
_chemical_formula_weight         549.49
_chemical_name_systematic
;
2-Hydroxybenzoic acid--purin-6-amine (3/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 106.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.998(2)
_cell_length_b                   10.053(2)
_cell_length_c                   23.490(7)
_cell_measurement_reflns_used    5680
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.02
_cell_volume                     2483.9(11)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22329
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0407
_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)+(0.0624P)²+1.1319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                4872
_reflns_number_total             5680
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5001.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        2483.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222699
_cod_database_fobs_code          2222699
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.58987(11) 0.54268(12) 0.10882(5) 0.0328(3) Uani d . 1 . .
H H1D 0.6464 0.5035 0.0993 0.049 Uiso d R 1 . .
O O2 0.70858(10) 0.59642(10) -0.04308(4) 0.0222(2) Uani d . 1 . .
H H2C 0.7663 0.5468 -0.0451 0.033 Uiso d R 1 . .
O O3 0.73581(9) 0.48786(10) 0.04287(4) 0.0216(2) Uani d . 1 . .
C C1 0.42191(15) 0.83244(16) -0.01407(8) 0.0309(3) Uani d . 1 . .
H H1C 0.3832 0.8986 -0.0410 0.037 Uiso calc R 1 . .
C C2 0.38415(14) 0.81020(16) 0.03701(7) 0.0290(3) Uani d . 1 . .
H H2B 0.3200 0.8621 0.0440 0.035 Uiso calc R 1 . .
C C3 0.44049(14) 0.71264(16) 0.07710(7) 0.0258(3) Uani d . 1 . .
H H3B 0.4136 0.6985 0.1106 0.031 Uiso calc R 1 . .
C C4 0.53780(13) 0.63482(14) 0.06763(6) 0.0207(3) Uani d . 1 . .
C C5 0.57687(13) 0.65547(14) 0.01619(6) 0.0190(3) Uani d . 1 . .
C C6 0.51750(14) 0.75499(15) -0.02417(7) 0.0254(3) Uani d . 1 . .
H H6A 0.5427 0.7691 -0.0582 0.030 Uiso calc R 1 . .
C C7 0.67994(13) 0.57290(14) 0.00646(6) 0.0184(3) Uani d . 1 . .
O O4 0.24665(11) 0.29192(11) 0.20033(5) 0.0290(2) Uani d . 1 . .
H H4B 0.2049 0.2650 0.2217 0.043 Uiso d R 1 . .
O O5 0.18452(10) 0.26468(11) 0.29882(5) 0.0279(2) Uani d . 1 . .
O O6 0.27892(10) 0.39746(11) 0.37517(4) 0.0254(2) Uani d . 1 . .
H H6B 0.2255 0.3646 0.3891 0.038 Uiso d R 1 . .
C C8 0.54365(13) 0.53292(16) 0.29552(7) 0.0242(3) Uani d . 1 . .
H H8A 0.6111 0.5862 0.3164 0.029 Uiso calc R 1 . .
C C9 0.52558(14) 0.50464(17) 0.23539(7) 0.0279(3) Uani d . 1 . .
H H9A 0.5809 0.5405 0.2162 0.033 Uiso calc R 1 . .
C C10 0.42685(15) 0.42432(17) 0.20407(7) 0.0277(3) Uani d . 1 . .
H H10A 0.4161 0.4064 0.1641 0.033 Uiso calc R 1 . .
C C11 0.34292(13) 0.36986(15) 0.23260(6) 0.0222(3) Uani d . 1 . .
C C12 0.35880(13) 0.39957(14) 0.29283(6) 0.0189(3) Uani d . 1 . .
C C13 0.46011(13) 0.48074(14) 0.32360(6) 0.0202(3) Uani d . 1 . .
H H13A 0.4713 0.4998 0.3635 0.024 Uiso calc R 1 . .
C C14 0.26650(13) 0.34705(14) 0.32213(6) 0.0199(3) Uani d . 1 . .
N N1 0.08652(11) 0.72297(12) -0.04856(5) 0.0205(2) Uani d . 1 . .
H H1A 0.0719 0.7725 -0.0797 0.025 Uiso d R 1 . .
H H1B 0.1424 0.6607 -0.0429 0.025 Uiso d R 1 . .
N N2 -0.06434(11) 0.84210(12) -0.01967(5) 0.0193(2) Uani d . 1 . .
N N3 -0.12090(11) 0.80213(12) 0.06983(5) 0.0208(2) Uani d . 1 . .
N N4 0.11815(11) 0.56210(12) 0.06827(5) 0.0194(2) Uani d . 1 . .
N N5 0.00044(11) 0.61900(12) 0.12747(5) 0.0200(2) Uani d . 1 . .
H H5A -0.0296 0.6176 0.1574 0.024 Uiso d R 1 . .
C C22 0.02299(12) 0.74279(14) -0.00930(6) 0.0173(3) Uani d . 1 . .
C C23 -0.12982(13) 0.86541(15) 0.01934(6) 0.0218(3) Uani d . 1 . .
H H23A -0.1886 0.9344 0.0098 0.026 Uiso calc R 1 . .
C C24 -0.03382(12) 0.70387(14) 0.08015(6) 0.0176(3) Uani d . 1 . .
C C25 0.03992(12) 0.66798(14) 0.04351(5) 0.0169(3) Uani d . 1 . .
C C26 0.09105(13) 0.53725(15) 0.11826(6) 0.0210(3) Uani d . 1 . .
H H26A 0.1301 0.4703 0.1446 0.025 Uiso calc R 1 . .
O O7 -0.00080(10) 1.02622(10) 0.25745(4) 0.0227(2) Uani d . 1 . .
H H7A -0.0214 1.0709 0.2269 0.034 Uiso d R 1 . .
O O8 0.13258(9) 0.99434(10) 0.10831(4) 0.0209(2) Uani d . 1 . .
H H8B 0.1022 1.0483 0.0818 0.031 Uiso calc R 1 . .
O O9 0.00284(10) 1.09961(10) 0.15130(4) 0.0226(2) Uani d . 1 . .
C C15 0.13464(15) 0.84945(15) 0.30203(6) 0.0243(3) Uani d . 1 . .
H H15A 0.1073 0.8584 0.3357 0.029 Uiso calc R 1 . .
C C16 0.22228(14) 0.75286(15) 0.30017(7) 0.0258(3) Uani d . 1 . .
H H16A 0.2539 0.6973 0.3328 0.031 Uiso calc R 1 . .
C C17 0.26428(14) 0.73742(15) 0.24987(7) 0.0238(3) Uani d . 1 . .
H H17A 0.3225 0.6712 0.2486 0.029 Uiso calc R 1 . .
C C18 0.21830(13) 0.82174(14) 0.20201(6) 0.0193(3) Uani d . 1 . .
H H18A 0.2467 0.8124 0.1686 0.023 Uiso calc R 1 . .
C C19 0.12974(12) 0.92108(13) 0.20291(6) 0.0161(3) Uani d . 1 . .
C C20 0.08674(13) 0.93391(14) 0.25345(6) 0.0182(3) Uani d . 1 . .
C C21 0.08283(12) 1.01232(13) 0.15196(6) 0.0170(3) Uani d . 1 . .
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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 O1 H1D . . 109.5 ?
C7 O2 H2C . . 109.5 ?
C6 C1 C2 . . 119.24(15) ?
C6 C1 H1C . . 120.4 ?
C2 C1 H1C . . 120.4 ?
C3 C2 C1 . . 120.96(14) ?
C3 C2 H2B . . 119.5 ?
C1 C2 H2B . . 119.5 ?
C2 C3 C4 . . 120.26(14) ?
C2 C3 H3B . . 119.9 ?
C4 C3 H3B . . 119.9 ?
O1 C4 C3 . . 117.27(13) ?
O1 C4 C5 . . 123.15(13) ?
C3 C4 C5 . . 119.58(14) ?
C6 C5 C4 . . 119.08(13) ?
C6 C5 C7 . . 121.60(13) ?
C4 C5 C7 . . 119.32(13) ?
C1 C6 C5 . . 120.86(15) ?
C1 C6 H6A . . 119.6 ?
C5 C6 H6A . . 119.6 ?
O3 C7 O2 . . 122.51(13) ?
O3 C7 C5 . . 122.02(12) ?
O2 C7 C5 . . 115.47(12) ?
C11 O4 H4B . . 109.5 ?
C14 O6 H6B . . 109.5 ?
C13 C8 C9 . . 119.17(15) ?
C13 C8 H8A . . 120.4 ?
C9 C8 H8A . . 120.4 ?
C10 C9 C8 . . 121.02(14) ?
C10 C9 H9A . . 119.5 ?
C8 C9 H9A . . 119.5 ?
C9 C10 C11 . . 119.96(14) ?
C9 C10 H10A . . 120.0 ?
C11 C10 H10A . . 120.0 ?
O4 C11 C10 . . 118.31(13) ?
O4 C11 C12 . . 122.16(13) ?
C10 C11 C12 . . 119.52(14) ?
C13 C12 C11 . . 119.32(13) ?
C13 C12 C14 . . 121.21(12) ?
C11 C12 C14 . . 119.45(13) ?
C8 C13 C12 . . 120.99(13) ?
C8 C13 H13A . . 119.5 ?
C12 C13 H13A . . 119.5 ?
O5 C14 O6 . . 122.80(13) ?
O5 C14 C12 . . 123.13(13) ?
O6 C14 C12 . . 114.06(12) ?
C22 N1 H1A . . 119.9 ?
C22 N1 H1B . . 120.1 ?
H1A N1 H1B . . 120.0 ?
C23 N2 C22 . . 119.92(12) ?
C23 N3 C24 . . 112.09(12) ?
C26 N4 C25 . . 104.22(11) ?
C26 N5 C24 . . 106.84(11) ?
C26 N5 H5A . . 126.6 ?
C24 N5 H5A . . 126.6 ?
N1 C22 N2 . . 118.36(12) ?
N1 C22 C25 . . 124.68(13) ?
N2 C22 C25 . . 116.96(12) ?
N3 C23 N2 . . 127.88(13) ?
N3 C23 H23A . . 116.1 ?
N2 C23 H23A . . 116.1 ?
N3 C24 N5 . . 128.14(12) ?
N3 C24 C25 . . 126.21(12) ?
N5 C24 C25 . . 105.65(12) ?
N4 C25 C24 . . 110.01(11) ?
N4 C25 C22 . . 133.06(12) ?
C24 C25 C22 . . 116.93(12) ?
N4 C26 N5 . . 113.29(12) ?
N4 C26 H26A . . 123.4 ?
N5 C26 H26A . . 123.4 ?
C20 O7 H7A . . 109.5 ?
C21 O8 H8B . . 109.5 ?
C16 C15 C20 . . 120.21(13) ?
C16 C15 H15A . . 119.9 ?
C20 C15 H15A . . 119.9 ?
C15 C16 C17 . . 120.81(13) ?
C15 C16 H16A . . 119.6 ?
C17 C16 H16A . . 119.6 ?
C18 C17 C16 . . 119.17(14) ?
C18 C17 H17A . . 120.4 ?
C16 C17 H17A . . 120.4 ?
C17 C18 C19 . . 121.12(13) ?
C17 C18 H18A . . 119.4 ?
C19 C18 H18A . . 119.4 ?
C18 C19 C20 . . 119.04(12) ?
C18 C19 C21 . . 120.74(12) ?
C20 C19 C21 . . 120.22(12) ?
O7 C20 C15 . . 117.65(12) ?
O7 C20 C19 . . 122.71(12) ?
C15 C20 C19 . . 119.64(13) ?
O9 C21 O8 . . 123.07(12) ?
O9 C21 C19 . . 121.93(12) ?
O8 C21 C19 . . 114.99(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C4 . 1.3411(18) ?
O1 H1D . 0.8201 ?
O2 C7 . 1.3128(17) ?
O2 H2C . 0.8200 ?
O3 C7 . 1.2381(17) ?
C1 C6 . 1.383(2) ?
C1 C2 . 1.398(2) ?
C1 H1C . 0.9300 ?
C2 C3 . 1.375(2) ?
C2 H2B . 0.9300 ?
C3 C4 . 1.395(2) ?
C3 H3B . 0.9300 ?
C4 C5 . 1.4110(19) ?
C5 C6 . 1.402(2) ?
C5 C7 . 1.4756(19) ?
C6 H6A . 0.9300 ?
O4 C11 . 1.3568(19) ?
O4 H4B . 0.8199 ?
O5 C14 . 1.2289(18) ?
O6 C14 . 1.3146(17) ?
O6 H6B . 0.8203 ?
C8 C13 . 1.381(2) ?
C8 C9 . 1.397(2) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.380(2) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.401(2) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.4059(19) ?
C12 C13 . 1.400(2) ?
C12 C14 . 1.4803(19) ?
C13 H13A . 0.9300 ?
N1 C22 . 1.3247(17) ?
N1 H1A . 0.8601 ?
N1 H1B . 0.8599 ?
N2 C23 . 1.3411(18) ?
N2 C22 . 1.3572(18) ?
N3 C23 . 1.3241(18) ?
N3 C24 . 1.3476(19) ?
N4 C26 . 1.3169(18) ?
N4 C25 . 1.3854(18) ?
N5 C26 . 1.3571(19) ?
N5 C24 . 1.3642(18) ?
N5 H5A . 0.8601 ?
C22 C25 . 1.4155(18) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.3916(18) ?
C26 H26A . 0.9300 ?
O7 C20 . 1.3600(17) ?
O7 H7A . 0.8201 ?
O8 C21 . 1.3082(16) ?
O8 H8B . 0.8200 ?
O9 C21 . 1.2394(17) ?
C15 C16 . 1.378(2) ?
C15 C20 . 1.3964(19) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.397(2) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.381(2) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.3995(19) ?
C18 H18A . 0.9300 ?
C19 C20 . 1.4062(18) ?
C19 C21 . 1.4762(18) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1D O3 . 0.82 1.87 2.5946(17) 146
O4 H4B O5 . 0.82 1.89 2.6111(18) 146
O7 H7A O9 . 0.82 1.89 2.6118(15) 146
O2 H2C N4 3_665 0.82 1.87 2.6795(18) 167
O6 H6B N3 2_545 0.82 1.82 2.6305(18) 172
O8 H8B N2 3_575 0.82 1.78 2.5864(17) 168
N1 H1A O9 3_575 0.86 2.09 2.9302(17) 167
N1 H1B O3 3_665 0.86 2.01 2.8593(18) 171
N5 H5A O7 2_545 0.86 2.14 2.8585(17) 141
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . -0.1(2) ?
C1 C2 C3 C4 . . . . 0.7(2) ?
C2 C3 C4 O1 . . . . 179.11(14) ?
C2 C3 C4 C5 . . . . -0.9(2) ?
O1 C4 C5 C6 . . . . -179.48(13) ?
C3 C4 C5 C6 . . . . 0.5(2) ?
O1 C4 C5 C7 . . . . -0.1(2) ?
C3 C4 C5 C7 . . . . 179.94(12) ?
C2 C1 C6 C5 . . . . -0.3(2) ?
C4 C5 C6 C1 . . . . 0.1(2) ?
C7 C5 C6 C1 . . . . -179.32(14) ?
C6 C5 C7 O3 . . . . 177.52(13) ?
C4 C5 C7 O3 . . . . -1.9(2) ?
C6 C5 C7 O2 . . . . -2.09(19) ?
C4 C5 C7 O2 . . . . 178.54(12) ?
C13 C8 C9 C10 . . . . -0.8(2) ?
C8 C9 C10 C11 . . . . 0.0(2) ?
C9 C10 C11 O4 . . . . 179.69(13) ?
C9 C10 C11 C12 . . . . 1.1(2) ?
O4 C11 C12 C13 . . . . -179.95(13) ?
C10 C11 C12 C13 . . . . -1.4(2) ?
O4 C11 C12 C14 . . . . -1.3(2) ?
C10 C11 C12 C14 . . . . 177.17(13) ?
C9 C8 C13 C12 . . . . 0.5(2) ?
C11 C12 C13 C8 . . . . 0.6(2) ?
C14 C12 C13 C8 . . . . -177.94(13) ?
C13 C12 C14 O5 . . . . -172.14(13) ?
C11 C12 C14 O5 . . . . 9.3(2) ?
C13 C12 C14 O6 . . . . 8.60(19) ?
C11 C12 C14 O6 . . . . -169.98(12) ?
C23 N2 C22 N1 . . . . -179.60(13) ?
C23 N2 C22 C25 . . . . 0.01(19) ?
C24 N3 C23 N2 . . . . -0.1(2) ?
C22 N2 C23 N3 . . . . 0.3(2) ?
C23 N3 C24 N5 . . . . 179.88(13) ?
C23 N3 C24 C25 . . . . -0.5(2) ?
C26 N5 C24 N3 . . . . 179.76(13) ?
C26 N5 C24 C25 . . . . 0.09(14) ?
C26 N4 C25 C24 . . . . -0.25(15) ?
C26 N4 C25 C22 . . . . 179.27(15) ?
N3 C24 C25 N4 . . . . -179.58(12) ?
N5 C24 C25 N4 . . . . 0.10(15) ?
N3 C24 C25 C22 . . . . 0.8(2) ?
N5 C24 C25 C22 . . . . -179.51(11) ?
N1 C22 C25 N4 . . . . -0.4(2) ?
N2 C22 C25 N4 . . . . 180.00(13) ?
N1 C22 C25 C24 . . . . 179.08(13) ?
N2 C22 C25 C24 . . . . -0.50(18) ?
C25 N4 C26 N5 . . . . 0.31(15) ?
C24 N5 C26 N4 . . . . -0.26(16) ?
C20 C15 C16 C17 . . . . -0.2(2) ?
C15 C16 C17 C18 . . . . 1.0(2) ?
C16 C17 C18 C19 . . . . -0.6(2) ?
C17 C18 C19 C20 . . . . -0.4(2) ?
C17 C18 C19 C21 . . . . 178.90(13) ?
C16 C15 C20 O7 . . . . 179.13(13) ?
C16 C15 C20 C19 . . . . -0.9(2) ?
C18 C19 C20 O7 . . . . -178.81(12) ?
C21 C19 C20 O7 . . . . 1.8(2) ?
C18 C19 C20 C15 . . . . 1.2(2) ?
C21 C19 C20 C15 . . . . -178.15(13) ?
C18 C19 C21 O9 . . . . 178.77(13) ?
C20 C19 C21 O9 . . . . -1.9(2) ?
C18 C19 C21 O8 . . . . -1.68(18) ?
C20 C19 C21 O8 . . . . 177.67(12) ?
loop_
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1 ChemSpider 30655834
