#------------------------------------------------------------------------------
#$Date: 2021-09-22 04:44:10 +0300 (Wed, 22 Sep 2021) $
#$Revision: 269238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/88/2108861.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_2108861
loop_
_publ_author_name
'Gaydamaka, Anna A.'
'Arkhipov, Sergey G.'
'Boldyreva, Elena V.'
_publ_section_title
;
 A new guaninate hydrate K⁺·C₅H₄N₅O^{-^}·H₂O:
 crystal structure from 100 to 300K in a comparison with
 2Na⁺·C₅H₃N₅O^2{-^}·7H₂O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205252062100754X
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         'C10 H12 K2 N10 O4'
_chemical_formula_sum            'C10 H12 K2 N10 O4'
_chemical_formula_weight         414.50
_chemical_name_common
potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate
_chemical_name_systematic
potassium{2-amino-6-oxo-1-hydro-purine-7(9)-ide/2-amino-6-oxo-7-hydro-purine-1(3)-ide}monohydrate
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 129.719(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.591(3)
_cell_length_b                   3.88466(20)
_cell_length_c                   28.759(3)
_cell_measurement_reflns_used    7120
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.0270
_cell_measurement_theta_min      2.8440
_cell_volume                     3144.4(8)
_computing_cell_refinement
'CrysAlisPro (Rigaku Oxford Diffraction,2018)'
_computing_data_collection
'CrysAlisPro (Rigaku Oxford Diffraction,2018)'
_computing_data_reduction
'CrysAlisPro (Rigaku Oxford Diffraction,2018)'
_computing_molecular_graphics
'Mercury (Macrae et al., 2020), Vesta(Momma,2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3457
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            26811
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.540
_diffrn_reflns_theta_min         2.226
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4189
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0410P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2632
_reflns_number_total             4189
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            xk5085sup1.cif
_cod_data_source_block           300K
_cod_original_cell_volume        3144.4(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2108861
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.888
_oxdiff_exptl_absorpt_empirical_full_max 1.170
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.49288(2) 0.14562(12) 0.92182(2) 0.03421(12) Uani 1 1 d . . . . .
C8A C 0.33165(7) 0.0501(7) 0.79376(9) 0.0466(6) Uani 1 1 d . . . . .
H1 H 0.3119(8) 0.114(6) 0.8049(9) 0.056 Uiso 1 1 d . U . . .
C4A C 0.38665(6) -0.1435(5) 0.79536(7) 0.0263(4) Uani 1 1 d . . . . .
C5A C 0.35046(5) -0.0387(5) 0.73685(7) 0.0261(4) Uani 1 1 d . . . . .
C6A C 0.35562(5) -0.0648(4) 0.69244(7) 0.0227(4) Uani 1 1 d . . . . .
C2A C 0.42993(5) -0.3030(4) 0.76998(7) 0.0215(4) Uani 1 1 d . . . . .
N9A N 0.37445(5) -0.0865(5) 0.83115(7) 0.0395(4) Uani 1 1 d . . . . .
N7A N 0.31539(5) 0.0860(5) 0.73722(7) 0.0361(4) Uani 1 1 d . . . . .
H2 H 0.2878(7) 0.164(5) 0.7068(9) 0.043 Uiso 1 1 d . U . . .
N1A N 0.39680(4) -0.2091(4) 0.71169(6) 0.0239(3) Uani 1 1 d . . . . .
N3A N 0.42856(4) -0.2793(4) 0.81485(6) 0.0254(3) Uani 1 1 d . . . . .
N2A N 0.47122(5) -0.4243(4) 0.78391(7) 0.0290(4) Uani 1 1 d . . . . .
H3 H 0.4896(7) -0.523(5) 0.8185(9) 0.035 Uiso 1 1 d . U . . .
H4 H 0.4674(6) -0.534(5) 0.7550(9) 0.035 Uiso 1 1 d . U . . .
O1A O 0.32507(4) 0.0369(3) 0.63803(5) 0.0286(3) Uani 1 1 d . . . . .
O2W O 0.45245(4) -0.3458(4) 0.94549(6) 0.0363(3) Uani 1 1 d D . . . .
H5 H 0.4267(6) -0.300(6) 0.9129(8) 0.044 Uiso 1 1 d D U . . .
H6 H 0.4452(7) -0.435(6) 0.9640(9) 0.044 Uiso 1 1 d D U . . .
K2 K 0.26246(2) 0.52594(10) 0.57129(2) 0.03006(12) Uani 1 1 d . . . . .
C8B C 0.11975(6) 0.7425(5) 0.54155(8) 0.0296(4) Uani 1 1 d . . . . .
H7 H 0.1216(6) 0.648(5) 0.5722(9) 0.036 Uiso 1 1 d . U . . .
C4B C 0.09142(5) 1.0006(4) 0.46020(7) 0.0201(3) Uani 1 1 d . . . . .
C5B C 0.13928(5) 0.9363(4) 0.49159(7) 0.0211(4) Uani 1 1 d . . . . .
C6B C 0.16115(5) 1.0479(4) 0.46800(7) 0.0208(4) Uani 1 1 d . . . . .
C2B C 0.08238(5) 1.2701(4) 0.38443(7) 0.0198(4) Uani 1 1 d . . . . .
N7B N 0.15784(5) 0.7709(4) 0.54532(6) 0.0274(3) Uani 1 1 d . . . . .
N9B N 0.07847(5) 0.8742(4) 0.49186(6) 0.0254(3) Uani 1 1 d . . . . .
N3B N 0.06163(4) 1.1684(4) 0.40606(6) 0.0208(3) Uani 1 1 d . . . . .
N1B N 0.12942(4) 1.2114(4) 0.41278(6) 0.0218(3) Uani 1 1 d . . . . .
H8 H 0.1392(6) 1.289(5) 0.3959(8) 0.026 Uiso 1 1 d . U . . .
N2B N 0.05720(5) 1.4302(4) 0.33032(7) 0.0268(4) Uani 1 1 d . . . . .
H9 H 0.0326(7) 1.522(5) 0.3177(9) 0.032 Uiso 1 1 d . U . . .
H10 H 0.0740(6) 1.536(5) 0.3214(8) 0.032 Uiso 1 1 d . U . . .
O1B O 0.20352(4) 1.0182(3) 0.49051(5) 0.0286(3) Uani 1 1 d . . . . .
O3W O 0.22480(4) 0.3000(4) 0.63164(6) 0.0496(4) Uani 1 1 d D . . . .
H11 H 0.2045(7) 0.483(3) 0.6075(10) 0.060 Uiso 1 1 d D U . . .
H12 H 0.2091(7) 0.095(3) 0.6135(10) 0.060 Uiso 1 1 d D U . . .
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'
K K 0.2009 0.2494 '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
_geom_angle_publ_flag
O2W K1 O2W 88.75(4) . 1_565 ?
O2W K1 N3A 70.67(4) . . ?
O2W K1 N3A 117.45(4) 1_565 . ?
O2W K1 N3B 149.63(5) . 8_566 ?
O2W K1 N3B 120.33(5) 1_565 8_566 ?
N3A K1 N3B 99.86(4) . 8_566 ?
O2W K1 N9B 138.47(4) . 8_566 ?
O2W K1 N9B 83.51(4) 1_565 8_566 ?
N3A K1 N9B 147.25(4) . 8_566 ?
N3B K1 N9B 47.70(4) 8_566 8_566 ?
O2W K1 O2W 83.95(4) . 5_657 ?
O2W K1 O2W 62.91(5) 1_565 5_657 ?
N3A K1 O2W 154.48(4) . 5_657 ?
N3B K1 O2W 100.88(4) 8_566 5_657 ?
N9B K1 O2W 56.27(4) 8_566 5_657 ?
O2W K1 N9B 82.47(4) . 8_556 ?
O2W K1 N9B 139.66(4) 1_565 8_556 ?
N3A K1 N9B 96.57(4) . 8_556 ?
N3B K1 N9B 69.74(4) 8_566 8_556 ?
N9B K1 N9B 77.72(3) 8_566 8_556 ?
O2W K1 N9B 77.00(4) 5_657 8_556 ?
O2W K1 N3A 121.85(4) . 1_565 ?
O2W K1 N3A 64.74(4) 1_565 1_565 ?
N3A K1 N3A 77.52(3) . 1_565 ?
N3B K1 N3A 81.87(4) 8_566 1_565 ?
N9B K1 N3A 91.23(4) 8_566 1_565 ?
O2W K1 N3A 120.07(4) 5_657 1_565 ?
N9B K1 N3A 149.67(4) 8_556 1_565 ?
O2W K1 C4B 147.74(4) . 8_566 ?
O2W K1 C4B 104.91(4) 1_565 8_566 ?
N3A K1 C4B 123.98(4) . 8_566 ?
N3B K1 C4B 24.23(4) 8_566 8_566 ?
N9B K1 C4B 24.15(4) 8_566 8_566 ?
O2W K1 C4B 77.00(4) 5_657 8_566 ?
N9B K1 C4B 68.11(4) 8_556 8_566 ?
N3A K1 C4B 90.33(4) 1_565 8_566 ?
O2W K1 C4A 66.88(4) . . ?
O2W K1 C4A 94.17(4) 1_565 . ?
N3A K1 C4A 23.29(4) . . ?
N3B K1 C4A 115.21(4) 8_566 . ?
N9B K1 C4A 154.17(4) 8_566 . ?
O2W K1 C4A 143.74(4) 5_657 . ?
N9B K1 C4A 117.63(5) 8_556 . ?
N3A K1 C4A 64.92(4) 1_565 . ?
C4B K1 C4A 138.57(4) 8_566 . ?
O2W K1 N9A 52.64(4) . . ?
O2W K1 N9A 76.41(4) 1_565 . ?
N3A K1 N9A 43.76(4) . . ?
N3B K1 N9A 137.48(4) 8_566 . ?
N9B K1 N9A 157.20(4) 8_566 . ?
O2W K1 N9A 120.74(4) 5_657 . ?
N9B K1 N9A 124.84(5) 8_556 . ?
N3A K1 N9A 70.59(4) 1_565 . ?
C4B K1 N9A 158.50(4) 8_566 . ?
C4A K1 N9A 23.16(4) . . ?
O2W K1 K1 46.11(3) . 1_545 ?
O2W K1 K1 134.87(3) 1_565 1_545 ?
N3A K1 K1 55.46(3) . 1_545 ?
N3B K1 K1 104.34(3) 8_566 1_545 ?
N9B K1 K1 127.75(3) 8_566 1_545 ?
O2W K1 K1 104.69(3) 5_657 1_545 ?
N9B K1 K1 50.03(3) 8_556 1_545 ?
N3A K1 K1 132.97(3) 1_565 1_545 ?
C4B K1 K1 114.46(3) 8_566 1_545 ?
C4A K1 K1 70.68(3) . 1_545 ?
N9A K1 K1 74.88(3) . 1_545 ?
O2W K1 H5 16.7(3) . . ?
O2W K1 H5 84.3(4) 1_565 . ?
N3A K1 H5 59.6(4) . . ?
N3B K1 H5 154.6(5) 8_566 . ?
N9B K1 H5 152.4(4) 8_566 . ?
O2W K1 H5 96.2(4) 5_657 . ?
N9B K1 H5 96.2(4) 8_556 . ?
N3A K1 H5 105.7(4) 1_565 . ?
C4B K1 H5 163.9(4) 8_566 . ?
C4A K1 H5 51.5(4) . . ?
N9A K1 H5 36.0(3) . . ?
K1 K1 H5 52.6(4) 1_545 . ?
N9A C8A N7A 114.09(19) . . ?
N9A C8A H1 124.7(12) . . ?
N7A C8A H1 121.2(12) . . ?
N3A C4A N9A 125.02(15) . . ?
N3A C4A C5A 124.64(16) . . ?
N9A C4A C5A 110.34(15) . . ?
N3A C4A K1 57.91(9) . . ?
N9A C4A K1 80.91(10) . . ?
C5A C4A K1 139.33(13) . . ?
N7A C5A C4A 105.49(15) . . ?
N7A C5A C6A 134.19(16) . . ?
C4A C5A C6A 120.29(15) . . ?
O1A C6A N1A 120.41(16) . . ?
O1A C6A C5A 124.83(15) . . ?
N1A C6A C5A 114.75(14) . . ?
O1A C6A K2 49.80(8) . 1_545 ?
N1A C6A K2 111.00(11) . 1_545 ?
C5A C6A K2 110.00(10) . 1_545 ?
N3A C2A N1A 128.93(15) . . ?
N3A C2A N2A 117.25(14) . . ?
N1A C2A N2A 113.74(16) . . ?
C8A N9A C4A 103.81(15) . . ?
C8A N9A K1 140.68(16) . . ?
C4A N9A K1 75.93(10) . . ?
C8A N7A C5A 106.28(15) . . ?
C8A N7A H2 126.2(14) . . ?
C5A N7A H2 127.4(14) . . ?
C2A N1A C6A 120.23(15) . . ?
C2A N3A C4A 111.10(14) . . ?
C2A N3A K1 124.06(11) . . ?
C4A N3A K1 98.80(11) . . ?
C2A N3A K1 114.52(10) . 1_545 ?
C4A N3A K1 126.59(11) . 1_545 ?
K1 N3A K1 77.52(3) . 1_545 ?
C2A N2A H3 113.1(13) . . ?
C2A N2A H4 114.6(12) . . ?
H3 N2A H4 115.0(19) . . ?
C6A O1A K2 142.43(11) . . ?
C6A O1A K2 109.05(10) . 1_545 ?
K2 O1A K2 93.70(4) . 1_545 ?
K1 O2W K1 88.76(4) . 1_545 ?
K1 O2W K1 96.05(4) . 5_657 ?
K1 O2W K1 117.08(5) 1_545 5_657 ?
K1 O2W H5 88.5(16) . . ?
K1 O2W H5 105.9(16) 1_545 . ?
K1 O2W H5 136.8(15) 5_657 . ?
K1 O2W H6 155.9(17) . . ?
K1 O2W H6 107.8(17) 1_545 . ?
K1 O2W H6 61.1(16) 5_657 . ?
H5 O2W H6 103(2) . . ?
O1A K2 O1A 93.71(4) . 1_565 ?
O1A K2 O1B 169.33(4) . . ?
O1A K2 O1B 86.51(4) 1_565 . ?
O1A K2 O1B 86.88(4) . 1_545 ?
O1A K2 O1B 169.48(4) 1_565 1_545 ?
O1B K2 O1B 90.98(4) . 1_545 ?
O1A K2 O1B 83.32(4) . 7_566 ?
O1A K2 O1B 88.64(4) 1_565 7_566 ?
O1B K2 O1B 86.02(4) . 7_566 ?
O1B K2 O1B 80.99(4) 1_545 7_566 ?
O1A K2 O3W 82.68(4) . . ?
O1A K2 O3W 107.69(4) 1_565 . ?
O1B K2 O3W 107.43(4) . . ?
O1B K2 O3W 82.80(4) 1_545 . ?
O1B K2 O3W 159.09(5) 7_566 . ?
O1A K2 C6A 75.50(4) . 1_565 ?
O1A K2 C6A 21.15(4) 1_565 1_565 ?
O1B K2 C6A 106.40(4) . 1_565 ?
O1B K2 C6A 162.38(4) 1_545 1_565 ?
O1B K2 C6A 97.03(4) 7_566 1_565 ?
O3W K2 C6A 94.41(4) . 1_565 ?
O1A K2 C6B 101.23(4) . 1_545 ?
O1A K2 C6B 164.90(4) 1_565 1_545 ?
O1B K2 C6B 79.22(4) . 1_545 ?
O1B K2 C6B 19.14(4) 1_545 1_545 ?
O1B K2 C6B 95.21(4) 7_566 1_545 ?
O3W K2 C6B 72.47(4) . 1_545 ?
C6A K2 C6B 166.85(4) 1_565 1_545 ?
O1A K2 K2 136.23(3) . 1_565 ?
O1A K2 K2 42.52(3) 1_565 1_565 ?
O1B K2 K2 44.95(3) . 1_565 ?
O1B K2 K2 135.93(3) 1_545 1_565 ?
O1B K2 K2 93.58(3) 7_566 1_565 ?
O3W K2 K2 107.27(3) . 1_565 ?
C6A K2 K2 61.51(3) 1_565 1_565 ?
C6B K2 K2 122.50(3) 1_545 1_565 ?
O1A K2 K2 43.77(3) . 1_545 ?
O1A K2 K2 137.48(3) 1_565 1_545 ?
O1B K2 K2 135.05(3) . 1_545 ?
O1B K2 K2 44.07(3) 1_545 1_545 ?
O1B K2 K2 86.42(3) 7_566 1_545 ?
O3W K2 K2 72.73(3) . 1_545 ?
C6A K2 K2 118.49(3) 1_565 1_545 ?
C6B K2 K2 57.49(3) 1_545 1_545 ?
K2 K2 K2 180.0 1_565 1_545 ?
O1A K2 K2 125.85(3) . 7_566 ?
O1A K2 K2 86.70(3) 1_565 7_566 ?
O1B K2 K2 43.49(3) . 7_566 ?
O1B K2 K2 84.47(3) 1_545 7_566 ?
O1B K2 K2 42.54(3) 7_566 7_566 ?
O3W K2 K2 147.94(3) . 7_566 ?
C6A K2 K2 106.01(4) 1_565 7_566 ?
C6B K2 K2 86.32(3) 1_545 7_566 ?
K2 K2 K2 64.113(12) 1_565 7_566 ?
K2 K2 K2 115.885(12) 1_545 7_566 ?
O1A K2 K2 83.55(3) . 7_556 ?
O1A K2 K2 129.06(3) 1_565 7_556 ?
O1B K2 K2 88.03(3) . 7_556 ?
O1B K2 K2 40.55(3) 1_545 7_556 ?
O1B K2 K2 40.44(3) 7_566 7_556 ?
O3W K2 K2 122.18(4) . 7_556 ?
C6A K2 K2 134.95(3) 1_565 7_556 ?
C6B K2 K2 55.89(3) 1_545 7_556 ?
K2 K2 K2 120.862(11) 1_565 7_556 ?
K2 K2 K2 59.136(12) 1_545 7_556 ?
K2 K2 K2 56.749(13) 7_566 7_556 ?
O1A K2 H11 101.1(3) . . ?
O1A K2 H11 105.7(4) 1_565 . ?
O1B K2 H11 89.1(3) . . ?
O1B K2 H11 84.5(4) 1_545 . ?
O1B K2 H11 164.6(4) 7_566 . ?
O3W K2 H11 18.4(2) . . ?
C6A K2 H11 98.4(4) 1_565 . ?
C6B K2 H11 69.5(4) 1_545 . ?
K2 K2 H11 93.3(3) 1_565 . ?
K2 K2 H11 86.7(3) 1_545 . ?
K2 K2 H11 130.9(3) 7_566 . ?
K2 K2 H11 124.8(4) 7_556 . ?
N7B C8B N9B 117.33(16) . . ?
N7B C8B H7 121.7(12) . . ?
N9B C8B H7 120.9(12) . . ?
N9B C4B N3B 124.74(14) . . ?
N9B C4B C5B 109.57(14) . . ?
N3B C4B C5B 125.68(15) . . ?
N9B C4B K1 66.58(9) . 8_465 ?
N3B C4B K1 61.17(8) . 8_465 ?
C5B C4B K1 160.44(12) . 8_465 ?
N7B C5B C4B 108.92(15) . . ?
N7B C5B C6B 130.97(14) . . ?
C4B C5B C6B 120.07(15) . . ?
O1B C6B N1B 119.42(16) . . ?
O1B C6B C5B 128.50(15) . . ?
N1B C6B C5B 112.08(14) . . ?
O1B C6B K2 46.22(8) . 1_565 ?
N1B C6B K2 113.08(10) . 1_565 ?
C5B C6B K2 112.27(10) . 1_565 ?
N3B C2B N2B 120.59(14) . . ?
N3B C2B N1B 123.62(15) . . ?
N2B C2B N1B 115.73(15) . . ?
C8B N7B C5B 101.89(13) . . ?
C8B N9B C4B 102.27(14) . . ?
C8B N9B K1 155.89(12) . 8_465 ?
C4B N9B K1 89.27(9) . 8_465 ?
C8B N9B K1 114.66(12) . 8_455 ?
C4B N9B K1 115.73(10) . 8_455 ?
K1 N9B K1 77.72(3) 8_465 8_455 ?
C2B N3B C4B 113.68(13) . . ?
C2B N3B K1 144.72(11) . 8_465 ?
C4B N3B K1 94.60(9) . 8_465 ?
C2B N1B C6B 124.84(15) . . ?
C2B N1B H8 116.2(12) . . ?
C6B N1B H8 118.9(12) . . ?
C2B N2B H9 117.6(14) . . ?
C2B N2B H10 116.8(12) . . ?
H9 N2B H10 115.9(19) . . ?
C6B O1B K2 123.81(11) . . ?
C6B O1B K2 114.64(11) . 1_565 ?
K2 O1B K2 90.98(4) . 1_565 ?
C6B O1B K2 126.62(11) . 7_566 ?
K2 O1B K2 93.98(4) . 7_566 ?
K2 O1B K2 99.01(4) 1_565 7_566 ?
K2 O3W H11 77.6(15) . . ?
K2 O3W H12 106.2(16) . . ?
H11 O3W H12 108.9(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O2W 2.7538(15) . ?
K1 O2W 2.8004(16) 1_565 ?
K1 N3A 2.9110(16) . ?
K1 N3B 2.9178(14) 8_566 ?
K1 N9B 3.0469(16) 8_566 ?
K1 O2W 3.0678(16) 5_657 ?
K1 N9B 3.1435(15) 8_556 ?
K1 N3A 3.2771(15) 1_565 ?
K1 C4B 3.3201(17) 8_566 ?
K1 C4A 3.3956(19) . ?
K1 N9A 3.4567(18) . ?
K1 K1 3.8846(2) 1_545 ?
K1 H5 2.85(2) . ?
C8A N9A 1.318(3) . ?
C8A N7A 1.335(3) . ?
C8A H1 0.99(2) . ?
C4A N3A 1.359(2) . ?
C4A N9A 1.377(2) . ?
C4A C5A 1.379(2) . ?
C5A N7A 1.378(2) . ?
C5A C6A 1.409(2) . ?
C6A O1A 1.2722(19) . ?
C6A N1A 1.351(2) . ?
C6A K2 3.3328(17) 1_545 ?
C2A N3A 1.326(2) . ?
C2A N1A 1.347(2) . ?
C2A N2A 1.376(2) . ?
N7A H2 0.86(2) . ?
N2A H3 0.86(2) . ?
N2A H4 0.86(2) . ?
O1A K2 2.6310(12) . ?
O1A K2 2.6931(13) 1_545 ?
O2W H5 0.819(16) . ?
O2W H6 0.808(17) . ?
K2 O1B 2.7022(13) . ?
K2 O1B 2.7449(14) 1_545 ?
K2 O1B 2.7508(13) 7_566 ?
K2 O3W 2.9559(18) . ?
K2 C6B 3.4555(17) 1_545 ?
K2 K2 3.88466(19) 1_565 ?
K2 K2 3.88466(19) 1_545 ?
K2 K2 3.9874(9) 7_566 ?
K2 K2 4.1791(9) 7_556 ?
K2 H11 2.90(2) . ?
C8B N7B 1.332(2) . ?
C8B N9B 1.351(2) . ?
C8B H7 0.92(2) . ?
C4B N9B 1.359(2) . ?
C4B N3B 1.367(2) . ?
C4B C5B 1.387(2) . ?
C5B N7B 1.386(2) . ?
C5B C6B 1.408(2) . ?
C6B O1B 1.2465(19) . ?
C6B N1B 1.384(2) . ?
C2B N3B 1.313(2) . ?
C2B N2B 1.351(2) . ?
C2B N1B 1.373(2) . ?
N1B H8 0.821(19) . ?
N2B H9 0.809(19) . ?
N2B H10 0.90(2) . ?
O3W H11 0.938(13) . ?
O3W H12 0.925(13) . ?
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
O2W H5 N9A 0.819(16) 2.031(17) 2.825(2) 163(2) . yes
N7A H2 O3W 0.86(2) 1.97(2) 2.835(2) 173(2) . yes
O3W H11 N7B 0.938(13) 1.861(15) 2.782(2) 166.7(19) . yes
N2A H3 N3B 0.86(2) 2.26(2) 3.055(2) 153.6(18) 8_556 yes
N1B H8 O1A 0.821(19) 2.181(19) 2.9957(19) 171.7(17) 7_566 yes
O3W H12 N7B 0.925(13) 2.060(16) 2.935(2) 157.4(18) 1_545 yes
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
_geom_torsion_publ_flag
N3A C4A C5A N7A -179.07(18) . . . . ?
N9A C4A C5A N7A 0.1(2) . . . . ?
K1 C4A C5A N7A -99.83(19) . . . . ?
N3A C4A C5A C6A -0.8(3) . . . . ?
N9A C4A C5A C6A 178.42(17) . . . . ?
K1 C4A C5A C6A 78.5(2) . . . . ?
N7A C5A C6A O1A 0.5(3) . . . . ?
C4A C5A C6A O1A -177.18(17) . . . . ?
N7A C5A C6A N1A -179.8(2) . . . . ?
C4A C5A C6A N1A 2.5(3) . . . . ?
N7A C5A C6A K2 -53.8(3) . . . 1_545 ?
C4A C5A C6A K2 128.52(15) . . . 1_545 ?
N7A C8A N9A C4A -0.1(3) . . . . ?
N7A C8A N9A K1 84.4(3) . . . . ?
N3A C4A N9A C8A 179.2(2) . . . . ?
C5A C4A N9A C8A 0.0(2) . . . . ?
K1 C4A N9A C8A 139.43(17) . . . . ?
N3A C4A N9A K1 39.74(17) . . . . ?
C5A C4A N9A K1 -139.46(16) . . . . ?
N9A C8A N7A C5A 0.2(3) . . . . ?
C4A C5A N7A C8A -0.2(2) . . . . ?
C6A C5A N7A C8A -178.1(2) . . . . ?
N3A C2A N1A C6A 0.9(3) . . . . ?
N2A C2A N1A C6A -175.80(15) . . . . ?
O1A C6A N1A C2A 177.15(15) . . . . ?
C5A C6A N1A C2A -2.6(2) . . . . ?
K2 C6A N1A C2A -128.04(13) 1_545 . . . ?
N1A C2A N3A C4A 0.9(3) . . . . ?
N2A C2A N3A C4A 177.53(15) . . . . ?
N1A C2A N3A K1 -116.38(17) . . . . ?
N2A C2A N3A K1 60.2(2) . . . . ?
N1A C2A N3A K1 152.38(15) . . . 1_545 ?
N2A C2A N3A K1 -31.02(19) . . . 1_545 ?
N9A C4A N3A C2A 179.98(18) . . . . ?
C5A C4A N3A C2A -0.9(3) . . . . ?
K1 C4A N3A C2A -131.85(16) . . . . ?
N9A C4A N3A K1 -48.2(2) . . . . ?
C5A C4A N3A K1 130.91(17) . . . . ?
N9A C4A N3A K1 32.8(3) . . . 1_545 ?
C5A C4A N3A K1 -148.15(15) . . . 1_545 ?
K1 C4A N3A K1 80.94(10) . . . 1_545 ?
N1A C6A O1A K2 -143.12(14) . . . . ?
C5A C6A O1A K2 36.6(3) . . . . ?
K2 C6A O1A K2 124.12(18) 1_545 . . . ?
N1A C6A O1A K2 92.76(15) . . . 1_545 ?
C5A C6A O1A K2 -87.56(18) . . . 1_545 ?
N9B C4B C5B N7B -1.25(19) . . . . ?
N3B C4B C5B N7B 178.07(16) . . . . ?
K1 C4B C5B N7B 73.7(4) 8_465 . . . ?
N9B C4B C5B C6B -179.17(15) . . . . ?
N3B C4B C5B C6B 0.1(3) . . . . ?
K1 C4B C5B C6B -104.2(4) 8_465 . . . ?
N7B C5B C6B O1B 1.1(3) . . . . ?
C4B C5B C6B O1B 178.49(17) . . . . ?
N7B C5B C6B N1B -178.46(17) . . . . ?
C4B C5B C6B N1B -1.1(2) . . . . ?
N7B C5B C6B K2 -49.9(2) . . . 1_565 ?
C4B C5B C6B K2 127.50(14) . . . 1_565 ?
N9B C8B N7B C5B -0.8(2) . . . . ?
C4B C5B N7B C8B 1.19(19) . . . . ?
C6B C5B N7B C8B 178.81(18) . . . . ?
N7B C8B N9B C4B 0.1(2) . . . . ?
N7B C8B N9B K1 -116.9(3) . . . 8_465 ?
N7B C8B N9B K1 126.15(15) . . . 8_455 ?
N3B C4B N9B C8B -178.61(16) . . . . ?
C5B C4B N9B C8B 0.71(19) . . . . ?
K1 C4B N9B C8B -158.66(13) 8_465 . . . ?
N3B C4B N9B K1 -19.96(16) . . . 8_465 ?
C5B C4B N9B K1 159.37(12) . . . 8_465 ?
N3B C4B N9B K1 56.02(19) . . . 8_455 ?
C5B C4B N9B K1 -124.65(12) . . . 8_455 ?
K1 C4B N9B K1 75.98(7) 8_465 . . 8_455 ?
N2B C2B N3B C4B 177.92(15) . . . . ?
N1B C2B N3B C4B 0.7(2) . . . . ?
N2B C2B N3B K1 -41.6(3) . . . 8_465 ?
N1B C2B N3B K1 141.19(14) . . . 8_465 ?
N9B C4B N3B C2B 179.31(16) . . . . ?
C5B C4B N3B C2B 0.1(2) . . . . ?
K1 C4B N3B C2B 158.37(15) 8_465 . . . ?
N9B C4B N3B K1 20.95(17) . . . 8_465 ?
C5B C4B N3B K1 -158.27(15) . . . 8_465 ?
N3B C2B N1B C6B -1.9(3) . . . . ?
N2B C2B N1B C6B -179.19(16) . . . . ?
O1B C6B N1B C2B -177.70(16) . . . . ?
C5B C6B N1B C2B 1.9(2) . . . . ?
K2 C6B N1B C2B -126.24(14) 1_565 . . . ?
N1B C6B O1B K2 -155.97(11) . . . . ?
C5B C6B O1B K2 24.5(2) . . . . ?
K2 C6B O1B K2 109.26(12) 1_565 . . . ?
N1B C6B O1B K2 94.76(15) . . . 1_565 ?
C5B C6B O1B K2 -84.75(19) . . . 1_565 ?
N1B C6B O1B K2 -29.0(2) . . . 7_566 ?
C5B C6B O1B K2 151.51(14) . . . 7_566 ?
K2 C6B O1B K2 -123.74(14) 1_565 . . 7_566 ?

_cod_database_fobs_code 2108861
