#------------------------------------------------------------------------------
#$Date: 2021-09-22 04:44:10 +0300 (Wed, 22 Sep 2021) $
#$Revision: 269238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/88/2108859.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_2108859
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                 129.646(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.553(3)
_cell_length_b                   3.85466(15)
_cell_length_c                   28.687(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.1560
_cell_measurement_theta_min      2.8410
_cell_volume                     3112.3(6)
_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      N~2~
_diffrn_ambient_temperature      200(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 0.945
_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  0.0554
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            26502
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.585
_diffrn_reflns_theta_min         2.229
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76544
_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    1.769
_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         0.385
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0420P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2899
_reflns_number_total             4145
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            xk5085sup1.cif
_cod_data_source_block           200K
_cod_original_cell_volume        3112.3(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2108859
_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 0.845
_oxdiff_exptl_absorpt_empirical_full_max 1.200
_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 0.49291(2) 0.14581(10) 0.92212(2) 0.02246(10) Uani 1 1 d . . . . .
C8A C 0.33142(6) 0.0477(6) 0.79419(8) 0.0314(4) Uani 1 1 d . . . . .
H1 H 0.3107(7) 0.121(5) 0.8050(9) 0.038 Uiso 1 1 d . U . . .
C4A C 0.38660(5) -0.1466(4) 0.79567(7) 0.0185(3) Uani 1 1 d . . . . .
C5A C 0.35045(5) -0.0414(4) 0.73708(7) 0.0186(3) Uani 1 1 d . . . . .
C6A C 0.35558(5) -0.0664(4) 0.69246(7) 0.0159(3) Uani 1 1 d . . . . .
C2A C 0.43016(5) -0.3055(4) 0.77032(7) 0.0154(3) Uani 1 1 d . . . . .
N9A N 0.37434(5) -0.0893(4) 0.83152(6) 0.0273(4) Uani 1 1 d . . . . .
N7A N 0.31521(5) 0.0846(4) 0.73729(6) 0.0247(3) Uani 1 1 d . . . . .
H2 H 0.2878(7) 0.163(5) 0.7066(9) 0.030 Uiso 1 1 d . U . . .
N1A N 0.39701(4) -0.2119(4) 0.71192(6) 0.0170(3) Uani 1 1 d . . . . .
N3A N 0.42869(4) -0.2826(4) 0.81532(6) 0.0178(3) Uani 1 1 d . . . . .
N2A N 0.47150(5) -0.4267(4) 0.78418(7) 0.0195(3) Uani 1 1 d . . . . .
H3 H 0.4910(6) -0.519(5) 0.8198(8) 0.023 Uiso 1 1 d . U . . .
H4 H 0.4680(6) -0.537(5) 0.7559(8) 0.023 Uiso 1 1 d . U . . .
O1A O 0.32516(4) 0.0355(3) 0.63797(5) 0.0197(3) Uani 1 1 d . . . . .
O2W O 0.45264(4) -0.3452(3) 0.94572(5) 0.0239(3) Uani 1 1 d D . . . .
H5 H 0.4272(6) -0.297(5) 0.9142(7) 0.029 Uiso 1 1 d D U . . .
H6 H 0.4448(7) -0.434(5) 0.9632(8) 0.029 Uiso 1 1 d D U . . .
K2 K 0.26244(2) 0.52483(10) 0.57127(2) 0.02056(10) Uani 1 1 d . . . . .
C8B C 0.11968(5) 0.7408(4) 0.54194(7) 0.0201(4) Uani 1 1 d . . . . .
H7 H 0.1222(6) 0.640(5) 0.5732(8) 0.024 Uiso 1 1 d . U . . .
C4B C 0.09117(5) 1.0001(4) 0.46014(7) 0.0143(3) Uani 1 1 d . . . . .
C5B C 0.13921(5) 0.9360(4) 0.49160(7) 0.0150(3) Uani 1 1 d . . . . .
C6B C 0.16096(5) 1.0481(4) 0.46775(7) 0.0143(3) Uani 1 1 d . . . . .
C2B C 0.08225(5) 1.2707(4) 0.38407(6) 0.0139(3) Uani 1 1 d . . . . .
N7B N 0.15784(4) 0.7697(4) 0.54565(6) 0.0190(3) Uani 1 1 d . . . . .
N9B N 0.07821(4) 0.8718(4) 0.49187(6) 0.0176(3) Uani 1 1 d . . . . .
N3B N 0.06151(4) 1.1690(3) 0.40588(5) 0.0145(3) Uani 1 1 d . . . . .
N1B N 0.12931(4) 1.2115(4) 0.41239(6) 0.0152(3) Uani 1 1 d . . . . .
H8 H 0.1401(6) 1.290(5) 0.3966(8) 0.018 Uiso 1 1 d . U . . .
N2B N 0.05693(5) 1.4305(4) 0.32978(6) 0.0187(3) Uani 1 1 d . . . . .
H9 H 0.0323(6) 1.517(5) 0.3178(8) 0.022 Uiso 1 1 d . U . . .
H10 H 0.0736(6) 1.539(5) 0.3206(8) 0.022 Uiso 1 1 d . U . . .
O1B O 0.20354(3) 1.0183(3) 0.49042(5) 0.0198(3) Uani 1 1 d . . . . .
O3W O 0.22512(4) 0.2973(4) 0.63134(5) 0.0333(3) Uani 1 1 d D . . . .
H11 H 0.2050(7) 0.484(3) 0.6070(9) 0.040 Uiso 1 1 d D U . . .
H12 H 0.2095(7) 0.092(3) 0.6109(9) 0.040 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 88.62(4) . 1_565 ?
O2W K1 N3A 70.58(4) . . ?
O2W K1 N3A 117.40(4) 1_565 . ?
O2W K1 N3B 149.59(4) . 8_566 ?
O2W K1 N3B 120.56(4) 1_565 8_566 ?
N3A K1 N3B 99.74(4) . 8_566 ?
O2W K1 N9B 138.52(4) . 8_566 ?
O2W K1 N9B 83.58(4) 1_565 8_566 ?
N3A K1 N9B 147.31(4) . 8_566 ?
N3B K1 N9B 47.88(4) 8_566 8_566 ?
O2W K1 O2W 83.92(4) . 5_657 ?
O2W K1 O2W 63.05(4) 1_565 5_657 ?
N3A K1 O2W 154.34(4) . 5_657 ?
N3B K1 O2W 101.03(4) 8_566 5_657 ?
N9B K1 O2W 56.30(4) 8_566 5_657 ?
O2W K1 N9B 82.78(4) . 8_556 ?
O2W K1 N9B 139.61(4) 1_565 8_556 ?
N3A K1 N9B 96.72(4) . 8_556 ?
N3B K1 N9B 69.51(4) 8_566 8_556 ?
N9B K1 N9B 77.49(3) 8_566 8_556 ?
O2W K1 N9B 76.79(4) 5_657 8_556 ?
O2W K1 N3A 121.54(4) . 1_565 ?
O2W K1 N3A 64.89(4) 1_565 1_565 ?
N3A K1 N3A 77.28(3) . 1_565 ?
N3B K1 N3A 82.01(4) 8_566 1_565 ?
N9B K1 N3A 91.51(4) 8_566 1_565 ?
O2W K1 N3A 120.45(4) 5_657 1_565 ?
N9B K1 N3A 149.58(4) 8_556 1_565 ?
O2W K1 C4B 147.80(4) . 8_566 ?
O2W K1 C4B 105.09(4) 1_565 8_566 ?
N3A K1 C4B 123.95(4) . 8_566 ?
N3B K1 C4B 24.33(4) 8_566 8_566 ?
N9B K1 C4B 24.24(4) 8_566 8_566 ?
O2W K1 C4B 77.06(4) 5_657 8_566 ?
N9B K1 C4B 67.81(4) 8_556 8_566 ?
N3A K1 C4B 90.59(4) 1_565 8_566 ?
O2W K1 C4A 66.73(4) . . ?
O2W K1 C4A 94.09(4) 1_565 . ?
N3A K1 C4A 23.32(4) . . ?
N3B K1 C4A 115.15(4) 8_566 . ?
N9B K1 C4A 154.26(4) 8_566 . ?
O2W K1 C4A 143.68(4) 5_657 . ?
N9B K1 C4A 117.81(4) 8_556 . ?
N3A K1 C4A 64.69(4) 1_565 . ?
C4B K1 C4A 138.61(4) 8_566 . ?
O2W K1 N9A 52.47(4) . . ?
O2W K1 N9A 76.35(4) 1_565 . ?
N3A K1 N9A 43.76(4) . . ?
N3B K1 N9A 137.42(4) 8_566 . ?
N9B K1 N9A 157.25(4) 8_566 . ?
O2W K1 N9A 120.71(4) 5_657 . ?
N9B K1 N9A 125.02(4) 8_556 . ?
N3A K1 N9A 70.41(4) 1_565 . ?
C4B K1 N9A 158.58(4) 8_566 . ?
C4A K1 N9A 23.13(4) . . ?
O2W K1 K1 46.21(3) . 1_545 ?
O2W K1 K1 134.83(3) 1_565 1_545 ?
N3A K1 K1 55.38(3) . 1_545 ?
N3B K1 K1 104.17(3) 8_566 1_545 ?
N9B K1 K1 127.76(3) 8_566 1_545 ?
O2W K1 K1 104.60(3) 5_657 1_545 ?
N9B K1 K1 50.27(3) 8_556 1_545 ?
N3A K1 K1 132.65(3) 1_565 1_545 ?
C4B K1 K1 114.35(3) 8_566 1_545 ?
C4A K1 K1 70.63(3) . 1_545 ?
N9A K1 K1 74.83(3) . 1_545 ?
O2W K1 H5 16.4(3) . . ?
O2W K1 H5 83.8(4) 1_565 . ?
N3A K1 H5 60.0(4) . . ?
N3B K1 H5 154.9(4) 8_566 . ?
N9B K1 H5 152.0(4) 8_566 . ?
O2W K1 H5 95.7(4) 5_657 . ?
N9B K1 H5 96.6(4) 8_556 . ?
N3A K1 H5 105.5(3) 1_565 . ?
C4B K1 H5 163.8(3) 8_566 . ?
C4A K1 H5 51.8(3) . . ?
N9A K1 H5 36.0(3) . . ?
K1 K1 H5 53.0(4) 1_545 . ?
N9A C8A N7A 113.76(16) . . ?
N9A C8A H1 126.1(11) . . ?
N7A C8A H1 120.1(11) . . ?
N3A C4A N9A 124.97(14) . . ?
N3A C4A C5A 124.66(15) . . ?
N9A C4A C5A 110.37(14) . . ?
N3A C4A K1 57.66(8) . . ?
N9A C4A K1 81.08(9) . . ?
C5A C4A K1 139.25(12) . . ?
N7A C5A C4A 105.62(14) . . ?
N7A C5A C6A 133.87(14) . . ?
C4A C5A C6A 120.48(14) . . ?
O1A C6A N1A 120.32(15) . . ?
O1A C6A C5A 125.18(14) . . ?
N1A C6A C5A 114.50(13) . . ?
O1A C6A K2 49.61(7) . 1_545 ?
N1A C6A K2 111.35(10) . 1_545 ?
C5A C6A K2 109.93(10) . 1_545 ?
N3A C2A N1A 128.94(14) . . ?
N3A C2A N2A 117.35(14) . . ?
N1A C2A N2A 113.64(14) . . ?
C8A N9A C4A 104.05(14) . . ?
C8A N9A K1 140.77(14) . . ?
C4A N9A K1 75.79(9) . . ?
C8A N7A C5A 106.21(14) . . ?
C8A N7A H2 126.9(13) . . ?
C5A N7A H2 126.8(13) . . ?
C2A N1A C6A 120.31(14) . . ?
C2A N3A C4A 111.04(13) . . ?
C2A N3A K1 123.78(10) . . ?
C4A N3A K1 99.02(10) . . ?
C2A N3A K1 114.71(10) . 1_545 ?
C4A N3A K1 126.63(10) . 1_545 ?
K1 N3A K1 77.28(3) . 1_545 ?
C2A N2A H3 114.0(12) . . ?
C2A N2A H4 115.1(12) . . ?
H3 N2A H4 115.3(18) . . ?
C6A O1A K2 142.29(10) . . ?
C6A O1A K2 109.22(9) . 1_545 ?
K2 O1A K2 93.21(3) . 1_545 ?
K1 O2W K1 88.62(4) . 1_545 ?
K1 O2W K1 96.09(4) . 5_657 ?
K1 O2W K1 116.95(4) 1_545 5_657 ?
K1 O2W H5 88.9(14) . . ?
K1 O2W H5 107.5(14) 1_545 . ?
K1 O2W H5 135.4(14) 5_657 . ?
K1 O2W H6 157.0(15) . . ?
K1 O2W H6 107.8(15) 1_545 . ?
K1 O2W H6 62.5(14) 5_657 . ?
H5 O2W H6 100.8(19) . . ?
O1A K2 O1A 93.21(3) . 1_565 ?
O1A K2 O1B 169.18(4) . . ?
O1A K2 O1B 86.90(4) 1_565 . ?
O1A K2 O1B 87.36(4) . 1_545 ?
O1A K2 O1B 169.32(4) 1_565 1_545 ?
O1B K2 O1B 90.55(3) . 1_545 ?
O1A K2 O1B 83.22(4) . 7_566 ?
O1A K2 O1B 88.38(4) 1_565 7_566 ?
O1B K2 O1B 85.97(4) . 7_566 ?
O1B K2 O1B 81.09(4) 1_545 7_566 ?
O1A K2 O3W 82.76(4) . . ?
O1A K2 O3W 107.85(4) 1_565 . ?
O1B K2 O3W 107.52(4) . . ?
O1B K2 O3W 82.81(4) 1_545 . ?
O1B K2 O3W 159.07(4) 7_566 . ?
O1A K2 C6A 75.09(4) . 1_565 ?
O1A K2 C6A 21.16(4) 1_565 1_565 ?
O1B K2 C6A 106.76(4) . 1_565 ?
O1B K2 C6A 162.44(4) 1_545 1_565 ?
O1B K2 C6A 96.90(4) 7_566 1_565 ?
O3W K2 C6A 94.43(4) . 1_565 ?
O1A K2 C6B 101.78(4) . 1_545 ?
O1A K2 C6B 164.86(4) 1_565 1_545 ?
O1B K2 C6B 78.77(4) . 1_545 ?
O1B K2 C6B 19.22(3) 1_545 1_545 ?
O1B K2 C6B 95.37(4) 7_566 1_545 ?
O3W K2 C6B 72.46(4) . 1_545 ?
C6A K2 C6B 166.86(4) 1_565 1_545 ?
O1A K2 K2 44.01(3) . 1_545 ?
O1A K2 K2 137.22(2) 1_565 1_545 ?
O1B K2 K2 134.90(3) . 1_545 ?
O1B K2 K2 44.35(2) 1_545 1_545 ?
O1B K2 K2 86.53(3) 7_566 1_545 ?
O3W K2 K2 72.59(3) . 1_545 ?
C6A K2 K2 118.28(3) 1_565 1_545 ?
C6B K2 K2 57.81(3) 1_545 1_545 ?
O1A K2 K2 135.99(3) . 1_565 ?
O1A K2 K2 42.79(2) 1_565 1_565 ?
O1B K2 K2 45.10(3) . 1_565 ?
O1B K2 K2 135.65(2) 1_545 1_565 ?
O1B K2 K2 93.48(3) 7_566 1_565 ?
O3W K2 K2 107.40(3) . 1_565 ?
C6A K2 K2 61.72(3) 1_565 1_565 ?
C6B K2 K2 122.19(3) 1_545 1_565 ?
K2 K2 K2 180.0 1_545 1_565 ?
O1A K2 K2 125.75(3) . 7_566 ?
O1A K2 K2 86.78(3) 1_565 7_566 ?
O1B K2 K2 43.44(3) . 7_566 ?
O1B K2 K2 84.25(3) 1_545 7_566 ?
O1B K2 K2 42.53(2) 7_566 7_566 ?
O3W K2 K2 147.97(3) . 7_566 ?
C6A K2 K2 106.15(3) 1_565 7_566 ?
C6B K2 K2 86.13(3) 1_545 7_566 ?
K2 K2 K2 115.885(11) 1_545 7_566 ?
K2 K2 K2 64.119(11) 1_565 7_566 ?
O1A K2 K2 83.79(3) . 7_556 ?
O1A K2 K2 128.81(3) 1_565 7_556 ?
O1B K2 K2 87.71(3) . 7_556 ?
O1B K2 K2 40.64(2) 1_545 7_556 ?
O1B K2 K2 40.45(3) 7_566 7_556 ?
O3W K2 K2 122.24(3) . 7_556 ?
C6A K2 K2 134.85(3) 1_565 7_556 ?
C6B K2 K2 56.06(3) 1_545 7_556 ?
K2 K2 K2 59.367(11) 1_545 7_556 ?
K2 K2 K2 120.637(10) 1_565 7_556 ?
K2 K2 K2 56.518(11) 7_566 7_556 ?
O1A K2 H11 101.4(3) . . ?
O1A K2 H11 105.8(4) 1_565 . ?
O1B K2 H11 88.9(3) . . ?
O1B K2 H11 84.5(4) 1_545 . ?
O1B K2 H11 164.6(4) 7_566 . ?
O3W K2 H11 18.7(2) . . ?
C6A K2 H11 98.5(4) 1_565 . ?
C6B K2 H11 69.4(4) 1_545 . ?
K2 K2 H11 86.8(3) 1_545 . ?
K2 K2 H11 93.2(3) 1_565 . ?
K2 K2 H11 130.7(3) 7_566 . ?
K2 K2 H11 124.9(4) 7_556 . ?
N7B C8B N9B 117.31(15) . . ?
N7B C8B H7 120.3(11) . . ?
N9B C8B H7 122.4(11) . . ?
N9B C4B N3B 125.00(13) . . ?
N9B C4B C5B 109.62(13) . . ?
N3B C4B C5B 125.37(14) . . ?
N9B C4B K1 66.55(8) . 8_465 ?
N3B C4B K1 61.50(7) . 8_465 ?
C5B C4B K1 160.38(11) . 8_465 ?
N7B C5B C4B 108.84(14) . . ?
N7B C5B C6B 131.08(13) . . ?
C4B C5B C6B 120.04(14) . . ?
O1B C6B N1B 119.36(14) . . ?
O1B C6B C5B 128.32(14) . . ?
N1B C6B C5B 112.32(13) . . ?
O1B C6B K2 45.89(8) . 1_565 ?
N1B C6B K2 113.46(10) . 1_565 ?
C5B C6B K2 112.07(10) . 1_565 ?
N3B C2B N2B 120.42(13) . . ?
N3B C2B N1B 123.65(14) . . ?
N2B C2B N1B 115.87(14) . . ?
C8B N7B C5B 101.90(12) . . ?
C8B N9B C4B 102.31(13) . . ?
C8B N9B K1 155.54(11) . 8_465 ?
C4B N9B K1 89.20(9) . 8_465 ?
C8B N9B K1 115.17(11) . 8_455 ?
C4B N9B K1 115.82(9) . 8_455 ?
K1 N9B K1 77.49(3) 8_465 8_455 ?
C2B N3B C4B 113.89(12) . . ?
C2B N3B K1 145.03(10) . 8_465 ?
C4B N3B K1 94.17(9) . 8_465 ?
C2B N1B C6B 124.70(14) . . ?
C2B N1B H8 118.1(12) . . ?
C6B N1B H8 117.1(12) . . ?
C2B N2B H9 116.0(14) . . ?
C2B N2B H10 116.9(11) . . ?
H9 N2B H10 117.6(18) . . ?
C6B O1B K2 123.91(10) . . ?
C6B O1B K2 114.89(10) . 1_565 ?
K2 O1B K2 90.55(3) . 1_565 ?
C6B O1B K2 126.59(10) . 7_566 ?
K2 O1B K2 94.03(3) . 7_566 ?
K2 O1B K2 98.92(4) 1_565 7_566 ?
K2 O3W H11 76.7(13) . . ?
K2 O3W H12 102.3(13) . . ?
H11 O3W H12 107.7(13) . . ?
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 2.7347(13) . ?
K1 O2W 2.7834(14) 1_565 ?
K1 N3A 2.9063(14) . ?
K1 N3B 2.9163(13) 8_566 ?
K1 N9B 3.0366(14) 8_566 ?
K1 O2W 3.0491(13) 5_657 ?
K1 N9B 3.1218(14) 8_556 ?
K1 N3A 3.2518(14) 1_565 ?
K1 C4B 3.3095(16) 8_566 ?
K1 C4A 3.3973(17) . ?
K1 N9A 3.4621(16) . ?
K1 K1 3.85465(16) 1_545 ?
K1 H5 2.84(2) . ?
C8A N9A 1.320(2) . ?
C8A N7A 1.342(2) . ?
C8A H1 1.02(2) . ?
C4A N3A 1.362(2) . ?
C4A N9A 1.377(2) . ?
C4A C5A 1.379(2) . ?
C5A N7A 1.380(2) . ?
C5A C6A 1.411(2) . ?
C6A O1A 1.2713(18) . ?
C6A N1A 1.3565(19) . ?
C6A K2 3.3250(16) 1_545 ?
C2A N3A 1.329(2) . ?
C2A N1A 1.3471(19) . ?
C2A N2A 1.376(2) . ?
N7A H2 0.864(19) . ?
N2A H3 0.867(19) . ?
N2A H4 0.85(2) . ?
O1A K2 2.6224(11) . ?
O1A K2 2.6822(12) 1_545 ?
O2W H5 0.802(15) . ?
O2W H6 0.796(16) . ?
K2 O1B 2.6945(12) . ?
K2 O1B 2.7305(12) 1_545 ?
K2 O1B 2.7411(12) 7_566 ?
K2 O3W 2.9329(15) . ?
K2 C6B 3.4496(16) 1_545 ?
K2 K2 3.85465(15) 1_545 ?
K2 K2 3.85467(16) 1_565 ?
K2 K2 3.9766(8) 7_566 ?
K2 K2 4.1580(8) 7_556 ?
K2 H11 2.87(2) . ?
C8B N7B 1.334(2) . ?
C8B N9B 1.356(2) . ?
C8B H7 0.926(19) . ?
C4B N9B 1.359(2) . ?
C4B N3B 1.367(2) . ?
C4B C5B 1.392(2) . ?
C5B N7B 1.390(2) . ?
C5B C6B 1.407(2) . ?
C6B O1B 1.2517(17) . ?
C6B N1B 1.383(2) . ?
C2B N3B 1.3136(19) . ?
C2B N2B 1.350(2) . ?
C2B N1B 1.3738(19) . ?
N1B H8 0.824(18) . ?
N2B H9 0.802(19) . ?
N2B H10 0.90(2) . ?
O3W H11 0.943(12) . ?
O3W H12 0.931(12) . ?
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 0.802(15) 2.037(16) 2.8162(19) 163.6(19) . yes
N7A H2 O3W 0.864(19) 1.965(19) 2.8254(18) 173.3(19) . yes
O3W H11 N7B 0.943(12) 1.848(14) 2.7734(18) 166.6(18) . yes
N2A H3 N3B 0.867(19) 2.224(19) 3.0376(19) 156.1(17) 8_556 yes
N1B H8 O1A 0.824(18) 2.158(19) 2.9793(18) 174.1(16) 7_566 yes
O3W H12 N7B 0.931(12) 2.026(15) 2.9175(19) 159.9(16) 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 -178.87(16) . . . . ?
N9A C4A C5A N7A 0.2(2) . . . . ?
K1 C4A C5A N7A -100.05(17) . . . . ?
N3A C4A C5A C6A -0.8(3) . . . . ?
N9A C4A C5A C6A 178.27(15) . . . . ?
K1 C4A C5A C6A 78.1(2) . . . . ?
N7A C5A C6A O1A 0.3(3) . . . . ?
C4A C5A C6A O1A -177.18(16) . . . . ?
N7A C5A C6A N1A -179.95(18) . . . . ?
C4A C5A C6A N1A 2.6(2) . . . . ?
N7A C5A C6A K2 -53.7(2) . . . 1_545 ?
C4A C5A C6A K2 128.81(14) . . . 1_545 ?
N7A C8A N9A C4A -0.3(2) . . . . ?
N7A C8A N9A K1 84.3(2) . . . . ?
N3A C4A N9A C8A 179.09(18) . . . . ?
C5A C4A N9A C8A 0.1(2) . . . . ?
K1 C4A N9A C8A 139.50(14) . . . . ?
N3A C4A N9A K1 39.60(16) . . . . ?
C5A C4A N9A K1 -139.44(14) . . . . ?
N9A C8A N7A C5A 0.4(2) . . . . ?
C4A C5A N7A C8A -0.3(2) . . . . ?
C6A C5A N7A C8A -178.1(2) . . . . ?
N3A C2A N1A C6A 1.2(3) . . . . ?
N2A C2A N1A C6A -175.71(14) . . . . ?
O1A C6A N1A C2A 176.99(14) . . . . ?
C5A C6A N1A C2A -2.8(2) . . . . ?
K2 C6A N1A C2A -128.27(13) 1_545 . . . ?
N1A C2A N3A C4A 0.7(2) . . . . ?
N2A C2A N3A C4A 177.57(14) . . . . ?
N1A C2A N3A K1 -116.64(16) . . . . ?
N2A C2A N3A K1 60.22(18) . . . . ?
N1A C2A N3A K1 152.44(14) . . . 1_545 ?
N2A C2A N3A K1 -30.70(17) . . . 1_545 ?
N9A C4A N3A C2A -179.80(16) . . . . ?
C5A C4A N3A C2A -0.9(2) . . . . ?
K1 C4A N3A C2A -131.62(14) . . . . ?
N9A C4A N3A K1 -48.18(18) . . . . ?
C5A C4A N3A K1 130.72(16) . . . . ?
N9A C4A N3A K1 32.6(2) . . . 1_545 ?
C5A C4A N3A K1 -148.47(14) . . . 1_545 ?
K1 C4A N3A K1 80.81(9) . . . 1_545 ?
N1A C6A O1A K2 -143.56(13) . . . . ?
C5A C6A O1A K2 36.2(3) . . . . ?
K2 C6A O1A K2 123.22(17) 1_545 . . . ?
N1A C6A O1A K2 93.22(14) . . . 1_545 ?
C5A C6A O1A K2 -87.02(17) . . . 1_545 ?
N9B C4B C5B N7B -1.47(18) . . . . ?
N3B C4B C5B N7B 177.98(15) . . . . ?
K1 C4B C5B N7B 73.6(4) 8_465 . . . ?
N9B C4B C5B C6B -179.49(14) . . . . ?
N3B C4B C5B C6B 0.0(2) . . . . ?
K1 C4B C5B C6B -104.4(3) 8_465 . . . ?
N7B C5B C6B O1B 1.0(3) . . . . ?
C4B C5B C6B O1B 178.49(16) . . . . ?
N7B C5B C6B N1B -178.58(16) . . . . ?
C4B C5B C6B N1B -1.1(2) . . . . ?
N7B C5B C6B K2 -49.5(2) . . . 1_565 ?
C4B C5B C6B K2 128.04(13) . . . 1_565 ?
N9B C8B N7B C5B -0.55(19) . . . . ?
C4B C5B N7B C8B 1.18(17) . . . . ?
C6B C5B N7B C8B 178.90(17) . . . . ?
N7B C8B N9B C4B -0.31(19) . . . . ?
N7B C8B N9B K1 -116.7(2) . . . 8_465 ?
N7B C8B N9B K1 126.21(13) . . . 8_455 ?
N3B C4B N9B C8B -178.40(15) . . . . ?
C5B C4B N9B C8B 1.06(17) . . . . ?
K1 C4B N9B C8B -158.23(12) 8_465 . . . ?
N3B C4B N9B K1 -20.17(15) . . . 8_465 ?
C5B C4B N9B K1 159.29(11) . . . 8_465 ?
N3B C4B N9B K1 55.50(18) . . . 8_455 ?
C5B C4B N9B K1 -125.04(11) . . . 8_455 ?
K1 C4B N9B K1 75.67(6) 8_465 . . 8_455 ?
N2B C2B N3B C4B 177.75(14) . . . . ?
N1B C2B N3B C4B 0.6(2) . . . . ?
N2B C2B N3B K1 -41.7(2) . . . 8_465 ?
N1B C2B N3B K1 141.18(13) . . . 8_465 ?
N9B C4B N3B C2B 179.68(15) . . . . ?
C5B C4B N3B C2B 0.3(2) . . . . ?
K1 C4B N3B C2B 158.58(14) 8_465 . . . ?
N9B C4B N3B K1 21.10(16) . . . 8_465 ?
C5B C4B N3B K1 -158.28(14) . . . 8_465 ?
N3B C2B N1B C6B -2.0(2) . . . . ?
N2B C2B N1B C6B -179.21(14) . . . . ?
O1B C6B N1B C2B -177.55(14) . . . . ?
C5B C6B N1B C2B 2.0(2) . . . . ?
K2 C6B N1B C2B -126.34(13) 1_565 . . . ?
N1B C6B O1B K2 -155.84(10) . . . . ?
C5B C6B O1B K2 24.6(2) . . . . ?
K2 C6B O1B K2 108.95(11) 1_565 . . . ?
N1B C6B O1B K2 95.21(14) . . . 1_565 ?
C5B C6B O1B K2 -84.32(18) . . . 1_565 ?
N1B C6B O1B K2 -28.6(2) . . . 7_566 ?
C5B C6B O1B K2 151.82(13) . . . 7_566 ?
K2 C6B O1B K2 -123.86(13) 1_565 . . 7_566 ?

_cod_database_fobs_code 2108859
