#------------------------------------------------------------------------------
#$Date: 2021-09-22 04:44:10 +0300 (Wed, 22 Sep 2021) $
#$Revision: 269238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/88/2108857.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_2108857
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_coeditor_code           XK5085
_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                 129.573(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.522(3)
_cell_length_b                   3.82815(13)
_cell_length_c                   28.639(2)
_cell_measurement_reflns_used    8346
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2230
_cell_measurement_theta_min      3.4470
_cell_volume                     3086.4(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      100.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3457
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.997
_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  0.0614
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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            25001
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.543
_diffrn_reflns_theta_min         3.471
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77106
_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    1.784
_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         0.558
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0522P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2972
_reflns_number_total             4092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            xk5085sup1.cif
_cod_data_source_block           100K
_cod_original_cell_volume        3086.5(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2108857
_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 0.840
_oxdiff_exptl_absorpt_empirical_full_max 1.242
_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 0.49302(2) 0.14591(10) 0.92233(2) 0.01423(11) Uani 1 1 d . . . . .
C8A C 0.33130(6) 0.0483(5) 0.79451(9) 0.0202(4) Uani 1 1 d . . . . .
H1 H 0.3112(7) 0.117(6) 0.8055(10) 0.024 Uiso 1 1 d . U . . .
C4A C 0.38670(6) -0.1478(5) 0.79607(8) 0.0132(4) Uani 1 1 d . . . . .
C5A C 0.35054(6) -0.0415(5) 0.73741(8) 0.0132(4) Uani 1 1 d . . . . .
C6A C 0.35565(6) -0.0676(4) 0.69255(8) 0.0121(4) Uani 1 1 d . . . . .
C2A C 0.43023(5) -0.3090(4) 0.77056(8) 0.0114(4) Uani 1 1 d . . . . .
N9A N 0.37440(5) -0.0902(4) 0.83199(7) 0.0181(3) Uani 1 1 d . . . . .
N7A N 0.31513(5) 0.0847(4) 0.73755(7) 0.0158(3) Uani 1 1 d . . . . .
H2 H 0.2870(7) 0.157(5) 0.7067(10) 0.019 Uiso 1 1 d . U . . .
N1A N 0.39710(5) -0.2147(4) 0.71205(6) 0.0122(3) Uani 1 1 d . . . . .
N3A N 0.42886(5) -0.2844(4) 0.81566(6) 0.0131(3) Uani 1 1 d . . . . .
N2A N 0.47176(5) -0.4297(4) 0.78451(8) 0.0141(3) Uani 1 1 d . . . . .
H3 H 0.4918(7) -0.532(6) 0.8205(10) 0.017 Uiso 1 1 d . U . . .
H4 H 0.4684(7) -0.540(6) 0.7569(10) 0.017 Uiso 1 1 d . U . . .
O1A O 0.32538(4) 0.0345(3) 0.63813(5) 0.0140(3) Uani 1 1 d . . . . .
O2W O 0.45280(4) -0.3453(4) 0.94591(6) 0.0156(3) Uani 1 1 d D . . . .
H5 H 0.4264(6) -0.294(6) 0.9131(8) 0.019 Uiso 1 1 d D U . . .
H6 H 0.4454(7) -0.444(6) 0.9646(9) 0.019 Uiso 1 1 d D U . . .
K2 K 0.26240(2) 0.52395(10) 0.57122(2) 0.01365(10) Uani 1 1 d . . . . .
C8B C 0.11958(6) 0.7390(5) 0.54214(9) 0.0139(4) Uani 1 1 d . . . . .
H7 H 0.1217(7) 0.639(5) 0.5737(9) 0.017 Uiso 1 1 d . U . . .
C4B C 0.09106(6) 0.9982(4) 0.46003(8) 0.0107(3) Uani 1 1 d . . . . .
C5B C 0.13918(6) 0.9361(4) 0.49158(8) 0.0113(4) Uani 1 1 d . . . . .
C6B C 0.16087(6) 1.0483(4) 0.46754(8) 0.0109(4) Uani 1 1 d . . . . .
C2B C 0.08202(5) 1.2711(4) 0.38375(8) 0.0103(3) Uani 1 1 d . . . . .
N7B N 0.15776(5) 0.7691(4) 0.54561(7) 0.0133(3) Uani 1 1 d . . . . .
N9B N 0.07812(5) 0.8705(4) 0.49186(7) 0.0124(3) Uani 1 1 d . . . . .
N3B N 0.06138(4) 1.1680(4) 0.40567(6) 0.0106(3) Uani 1 1 d . . . . .
N1B N 0.12910(5) 1.2117(4) 0.41197(7) 0.0110(3) Uani 1 1 d . . . . .
H8 H 0.1402(7) 1.297(5) 0.3962(9) 0.013 Uiso 1 1 d . U . . .
N2B N 0.05656(5) 1.4315(4) 0.32914(7) 0.0133(3) Uani 1 1 d . . . . .
H9 H 0.0316(7) 1.533(5) 0.3178(9) 0.016 Uiso 1 1 d . U . . .
H10 H 0.0723(7) 1.539(6) 0.3204(9) 0.016 Uiso 1 1 d . U . . .
O1B O 0.20347(4) 1.0190(3) 0.49022(5) 0.0135(3) Uani 1 1 d . . . . .
O3W O 0.22541(4) 0.2952(4) 0.63111(6) 0.0210(3) Uani 1 1 d D . . . .
H11 H 0.2051(7) 0.486(3) 0.6056(9) 0.025 Uiso 1 1 d D U . . .
H12 H 0.2073(7) 0.092(3) 0.6106(9) 0.025 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 88.36(4) . 1_565 ?
O2W K1 N3A 70.58(4) . . ?
O2W K1 N3A 117.26(4) 1_565 . ?
O2W K1 N3B 149.72(4) . 8_566 ?
O2W K1 N3B 120.73(4) 1_565 8_566 ?
N3A K1 N3B 99.67(4) . 8_566 ?
O2W K1 N9B 138.51(4) . 8_566 ?
O2W K1 N9B 83.76(4) 1_565 8_566 ?
N3A K1 N9B 147.34(4) . 8_566 ?
N3B K1 N9B 47.97(4) 8_566 8_566 ?
O2W K1 O2W 83.85(4) . 5_657 ?
O2W K1 O2W 63.08(4) 1_565 5_657 ?
N3A K1 O2W 154.28(4) . 5_657 ?
N3B K1 O2W 101.19(4) 8_566 5_657 ?
N9B K1 O2W 56.34(4) 8_566 5_657 ?
O2W K1 N9B 83.05(4) . 8_556 ?
O2W K1 N9B 139.53(4) 1_565 8_556 ?
N3A K1 N9B 96.94(4) . 8_556 ?
N3B K1 N9B 69.44(4) 8_566 8_556 ?
N9B K1 N9B 77.22(3) 8_566 8_556 ?
O2W K1 N9B 76.68(4) 5_657 8_556 ?
O2W K1 N3A 121.28(4) . 1_565 ?
O2W K1 N3A 65.07(4) 1_565 1_565 ?
N3A K1 N3A 77.00(4) . 1_565 ?
N3B K1 N3A 82.02(4) 8_566 1_565 ?
N9B K1 N3A 91.80(4) 8_566 1_565 ?
O2W K1 N3A 120.71(4) 5_657 1_565 ?
N9B K1 N3A 149.52(4) 8_556 1_565 ?
O2W K1 C4B 147.92(4) . 8_566 ?
O2W K1 C4B 105.25(4) 1_565 8_566 ?
N3A K1 C4B 123.94(5) . 8_566 ?
N3B K1 C4B 24.39(4) 8_566 8_566 ?
N9B K1 C4B 24.26(4) 8_566 8_566 ?
O2W K1 C4B 77.16(4) 5_657 8_566 ?
N9B K1 C4B 67.64(4) 8_556 8_566 ?
N3A K1 C4B 90.74(4) 1_565 8_566 ?
O2W K1 C4A 66.66(4) . . ?
O2W K1 C4A 93.91(4) 1_565 . ?
N3A K1 C4A 23.36(4) . . ?
N3B K1 C4A 115.13(4) 8_566 . ?
N9B K1 C4A 154.34(4) 8_566 . ?
O2W K1 C4A 143.55(4) 5_657 . ?
N9B K1 C4A 118.06(5) 8_556 . ?
N3A K1 C4A 64.43(4) 1_565 . ?
C4B K1 C4A 138.64(5) 8_566 . ?
O2W K1 N9A 52.37(4) . . ?
O2W K1 N9A 76.13(4) 1_565 . ?
N3A K1 N9A 43.82(4) . . ?
N3B K1 N9A 137.40(4) 8_566 . ?
N9B K1 N9A 157.25(4) 8_566 . ?
O2W K1 N9A 120.56(4) 5_657 . ?
N9B K1 N9A 125.26(4) 8_556 . ?
N3A K1 N9A 70.22(4) 1_565 . ?
C4B K1 N9A 158.60(4) 8_566 . ?
C4A K1 N9A 23.15(4) . . ?
O2W K1 K1 46.32(3) . 1_545 ?
O2W K1 K1 134.68(3) 1_565 1_545 ?
N3A K1 K1 55.40(3) . 1_545 ?
N3B K1 K1 104.16(3) 8_566 1_545 ?
N9B K1 K1 127.70(3) 8_566 1_545 ?
O2W K1 K1 104.56(3) 5_657 1_545 ?
N9B K1 K1 50.47(3) 8_556 1_545 ?
N3A K1 K1 132.40(3) 1_565 1_545 ?
C4B K1 K1 114.35(3) 8_566 1_545 ?
C4A K1 K1 70.66(3) . 1_545 ?
N9A K1 K1 74.88(3) . 1_545 ?
O2W K1 H5 17.2(3) . . ?
O2W K1 H5 83.3(4) 1_565 . ?
N3A K1 H5 59.6(4) . . ?
N3B K1 H5 155.0(5) 8_566 . ?
N9B K1 H5 152.5(4) 8_566 . ?
O2W K1 H5 96.1(4) 5_657 . ?
N9B K1 H5 97.5(4) 8_556 . ?
N3A K1 H5 104.5(4) 1_565 . ?
C4B K1 H5 164.6(4) 8_566 . ?
C4A K1 H5 51.1(4) . . ?
N9A K1 H5 35.2(4) . . ?
K1 K1 H5 53.5(4) 1_545 . ?
N9A C8A N7A 113.67(18) . . ?
N9A C8A H1 125.5(12) . . ?
N7A C8A H1 120.8(12) . . ?
N3A C4A N9A 125.06(16) . . ?
N3A C4A C5A 124.62(17) . . ?
N9A C4A C5A 110.31(15) . . ?
N3A C4A K1 57.53(9) . . ?
N9A C4A K1 81.23(10) . . ?
C5A C4A K1 139.19(13) . . ?
C4A C5A N7A 105.72(16) . . ?
C4A C5A C6A 120.46(15) . . ?
N7A C5A C6A 133.80(16) . . ?
O1A C6A N1A 120.25(17) . . ?
O1A C6A C5A 125.33(15) . . ?
N1A C6A C5A 114.42(15) . . ?
O1A C6A K2 49.43(8) . 1_545 ?
N1A C6A K2 111.51(11) . 1_545 ?
C5A C6A K2 110.04(10) . 1_545 ?
N3A C2A N1A 129.04(16) . . ?
N3A C2A N2A 117.27(15) . . ?
N1A C2A N2A 113.60(16) . . ?
C8A N9A C4A 104.08(15) . . ?
C8A N9A K1 140.82(13) . . ?
C4A N9A K1 75.62(9) . . ?
C8A N7A C5A 106.22(15) . . ?
C8A N7A H2 126.0(14) . . ?
C5A N7A H2 127.6(14) . . ?
C2A N1A C6A 120.32(16) . . ?
C2A N3A C4A 111.08(14) . . ?
C2A N3A K1 123.98(11) . . ?
C4A N3A K1 99.11(11) . . ?
C2A N3A K1 114.69(11) . 1_545 ?
C4A N3A K1 126.59(11) . 1_545 ?
K1 N3A K1 77.00(4) . 1_545 ?
C2A N2A H3 115.0(14) . . ?
C2A N2A H4 115.2(14) . . ?
H3 N2A H4 113(2) . . ?
C6A O1A K2 142.31(11) . . ?
C6A O1A K2 109.47(10) . 1_545 ?
K2 O1A K2 92.57(4) . 1_545 ?
K1 O2W K1 88.36(4) . 1_545 ?
K1 O2W K1 96.15(4) . 5_657 ?
K1 O2W K1 116.92(4) 1_545 5_657 ?
K1 O2W H5 88.8(15) . . ?
K1 O2W H5 107.6(15) 1_545 . ?
K1 O2W H5 135.3(15) 5_657 . ?
K1 O2W H6 157.7(16) . . ?
K1 O2W H6 106.1(16) 1_545 . ?
K1 O2W H6 62.3(15) 5_657 . ?
H5 O2W H6 102(2) . . ?
O1A K2 O1A 92.57(4) . 1_565 ?
O1A K2 O1B 169.06(4) . . ?
O1A K2 O1B 87.34(4) 1_565 . ?
O1A K2 O1B 87.96(4) . 1_545 ?
O1A K2 O1B 169.16(4) 1_565 1_545 ?
O1B K2 O1B 90.09(4) . 1_545 ?
O1A K2 O1B 83.09(4) . 7_566 ?
O1A K2 O1B 88.19(4) 1_565 7_566 ?
O1B K2 O1B 85.97(4) . 7_566 ?
O1B K2 O1B 81.12(4) 1_545 7_566 ?
O1A K2 O3W 82.81(4) . . ?
O1A K2 O3W 107.90(4) 1_565 . ?
O1B K2 O3W 107.64(4) . . ?
O1B K2 O3W 82.92(4) 1_545 . ?
O1B K2 O3W 159.01(4) 7_566 . ?
O1A K2 C6A 74.58(4) . 1_565 ?
O1A K2 C6A 21.09(4) 1_565 1_565 ?
O1B K2 C6A 107.11(4) . 1_565 ?
O1B K2 C6A 162.54(4) 1_545 1_565 ?
O1B K2 C6A 96.75(4) 7_566 1_565 ?
O3W K2 C6A 94.40(4) . 1_565 ?
O1A K2 C6B 102.36(4) . 1_545 ?
O1A K2 C6B 164.94(4) 1_565 1_545 ?
O1B K2 C6B 78.38(4) . 1_545 ?
O1B K2 C6B 19.21(4) 1_545 1_545 ?
O1B K2 C6B 95.47(4) 7_566 1_545 ?
O3W K2 C6B 72.55(4) . 1_545 ?
C6A K2 C6B 166.93(5) 1_565 1_545 ?
O1A K2 K2 44.32(3) . 1_545 ?
O1A K2 K2 136.89(3) 1_565 1_545 ?
O1B K2 K2 134.76(3) . 1_545 ?
O1B K2 K2 44.67(3) 1_545 1_545 ?
O1B K2 K2 86.55(3) 7_566 1_545 ?
O3W K2 K2 72.51(3) . 1_545 ?
C6A K2 K2 118.07(3) 1_565 1_545 ?
C6B K2 K2 58.07(3) 1_545 1_545 ?
O1A K2 K2 135.68(3) . 1_565 ?
O1A K2 K2 43.11(3) 1_565 1_565 ?
O1B K2 K2 45.24(3) . 1_565 ?
O1B K2 K2 135.33(3) 1_545 1_565 ?
O1B K2 K2 93.45(3) 7_566 1_565 ?
O3W K2 K2 107.50(3) . 1_565 ?
C6A K2 K2 61.93(3) 1_565 1_565 ?
C6B K2 K2 121.93(3) 1_545 1_565 ?
K2 K2 K2 180.0 1_545 1_565 ?
O1A K2 K2 125.66(3) . 7_566 ?
O1A K2 K2 86.95(3) 1_565 7_566 ?
O1B K2 K2 43.40(3) . 7_566 ?
O1B K2 K2 83.96(3) 1_545 7_566 ?
O1B K2 K2 42.57(3) 7_566 7_566 ?
O3W K2 K2 148.06(3) . 7_566 ?
C6A K2 K2 106.28(4) 1_565 7_566 ?
C6B K2 K2 85.93(3) 1_545 7_566 ?
K2 K2 K2 115.853(12) 1_545 7_566 ?
K2 K2 K2 64.145(12) 1_565 7_566 ?
O1A K2 K2 84.11(3) . 7_556 ?
O1A K2 K2 128.59(3) 1_565 7_556 ?
O1B K2 K2 87.40(3) . 7_556 ?
O1B K2 K2 40.70(3) 1_545 7_556 ?
O1B K2 K2 40.42(3) 7_566 7_556 ?
O3W K2 K2 122.36(3) . 7_556 ?
C6A K2 K2 134.72(3) 1_565 7_556 ?
C6B K2 K2 56.16(3) 1_545 7_556 ?
K2 K2 K2 59.573(11) 1_545 7_556 ?
K2 K2 K2 120.424(11) 1_565 7_556 ?
K2 K2 K2 56.280(12) 7_566 7_556 ?
O1A K2 H11 102.0(3) . . ?
O1A K2 H11 106.1(4) 1_565 . ?
O1B K2 H11 88.5(3) . . ?
O1B K2 H11 84.3(4) 1_545 . ?
O1B K2 H11 164.4(4) 7_566 . ?
O3W K2 H11 19.2(3) . . ?
C6A K2 H11 98.8(4) 1_565 . ?
C6B K2 H11 69.1(4) 1_545 . ?
K2 K2 H11 87.1(3) 1_545 . ?
K2 K2 H11 92.9(3) 1_565 . ?
K2 K2 H11 130.2(3) 7_566 . ?
K2 K2 H11 124.8(4) 7_556 . ?
N7B C8B N9B 116.90(17) . . ?
N7B C8B H7 121.4(12) . . ?
N9B C8B H7 121.7(12) . . ?
N9B C4B N3B 124.95(15) . . ?
N9B C4B C5B 109.77(15) . . ?
N3B C4B C5B 125.27(16) . . ?
N9B C4B K1 66.38(9) . 8_465 ?
N3B C4B K1 61.57(9) . 8_465 ?
C5B C4B K1 159.99(12) . 8_465 ?
N7B C5B C4B 108.71(15) . . ?
N7B C5B C6B 131.18(15) . . ?
C4B C5B C6B 120.10(16) . . ?
O1B C6B N1B 119.42(16) . . ?
O1B C6B C5B 128.28(16) . . ?
N1B C6B C5B 112.29(14) . . ?
O1B C6B K2 45.59(8) . 1_565 ?
N1B C6B K2 113.94(11) . 1_565 ?
C5B C6B K2 111.84(11) . 1_565 ?
N3B C2B N2B 120.51(14) . . ?
N3B C2B N1B 123.62(16) . . ?
N2B C2B N1B 115.80(16) . . ?
C8B N7B C5B 102.17(14) . . ?
C8B N9B C4B 102.45(14) . . ?
C8B N9B K1 155.32(12) . 8_465 ?
C4B N9B K1 89.36(10) . 8_465 ?
C8B N9B K1 115.38(11) . 8_455 ?
C4B N9B K1 115.65(10) . 8_455 ?
K1 N9B K1 77.22(3) 8_465 8_455 ?
C2B N3B C4B 114.02(13) . . ?
C2B N3B K1 144.94(11) . 8_465 ?
C4B N3B K1 94.03(10) . 8_465 ?
C2B N1B C6B 124.67(16) . . ?
C2B N1B H8 118.0(13) . . ?
C6B N1B H8 117.1(13) . . ?
C2B N2B H9 115.5(15) . . ?
C2B N2B H10 117.2(13) . . ?
H9 N2B H10 115(2) . . ?
C6B O1B K2 123.87(11) . . ?
C6B O1B K2 115.20(11) . 1_565 ?
K2 O1B K2 90.09(4) . 1_565 ?
C6B O1B K2 126.65(11) . 7_566 ?
K2 O1B K2 94.03(4) . 7_566 ?
K2 O1B K2 98.87(4) 1_565 7_566 ?
K2 O3W H11 75.3(14) . . ?
K2 O3W H12 106.5(14) . . ?
H11 O3W H12 104.9(14) . . ?
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 2.7230(14) . ?
K1 O2W 2.7698(14) 1_565 ?
K1 N3A 2.9012(16) . ?
K1 N3B 2.9130(14) 8_566 ?
K1 N9B 3.0276(16) 8_566 ?
K1 O2W 3.0372(15) 5_657 ?
K1 N9B 3.1060(15) 8_556 ?
K1 N3A 3.2339(15) 1_565 ?
K1 C4B 3.3042(18) 8_566 ?
K1 C4A 3.3952(18) . ?
K1 N9A 3.4640(16) . ?
K1 K1 3.82815(13) 1_545 ?
K1 H5 2.83(2) . ?
C8A N9A 1.326(2) . ?
C8A N7A 1.342(3) . ?
C8A H1 1.00(2) . ?
C4A N3A 1.363(2) . ?
C4A N9A 1.378(2) . ?
C4A C5A 1.380(3) . ?
C5A N7A 1.383(2) . ?
C5A C6A 1.415(3) . ?
C6A O1A 1.268(2) . ?
C6A N1A 1.358(2) . ?
C6A K2 3.3225(18) 1_545 ?
C2A N3A 1.327(2) . ?
C2A N1A 1.349(2) . ?
C2A N2A 1.379(2) . ?
N7A H2 0.87(2) . ?
N2A H3 0.89(2) . ?
N2A H4 0.83(2) . ?
O1A K2 2.6188(13) . ?
O1A K2 2.6771(13) 1_545 ?
O2W H5 0.835(16) . ?
O2W H6 0.828(17) . ?
K2 O1B 2.6914(13) . ?
K2 O1B 2.7182(13) 1_545 ?
K2 O1B 2.7336(14) 7_566 ?
K2 O3W 2.9130(15) . ?
K2 C6B 3.4429(17) 1_545 ?
K2 K2 3.82815(13) 1_545 ?
K2 K2 3.82816(13) 1_565 ?
K2 K2 3.9687(8) 7_566 ?
K2 K2 4.1418(9) 7_556 ?
K2 H11 2.83(2) . ?
C8B N7B 1.338(2) . ?
C8B N9B 1.357(2) . ?
C8B H7 0.94(2) . ?
C4B N9B 1.358(2) . ?
C4B N3B 1.368(2) . ?
C4B C5B 1.392(2) . ?
C5B N7B 1.388(2) . ?
C5B C6B 1.407(3) . ?
C6B O1B 1.252(2) . ?
C6B N1B 1.385(2) . ?
C2B N3B 1.312(2) . ?
C2B N2B 1.354(2) . ?
C2B N1B 1.375(2) . ?
N1B H8 0.84(2) . ?
N2B H9 0.84(2) . ?
N2B H10 0.86(2) . ?
O3W H11 0.963(13) . ?
O3W H12 0.947(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 0.835(16) 1.997(17) 2.810(2) 164(2) . yes
N7A H2 O3W 0.87(2) 1.96(2) 2.820(2) 173(2) . yes
O3W H11 N7B 0.963(13) 1.825(15) 2.7718(19) 167.1(18) . yes
N2A H3 N3B 0.89(2) 2.19(2) 3.019(2) 155.5(19) 8_556 yes
N1B H8 O1A 0.84(2) 2.13(2) 2.967(2) 173.1(19) 7_566 yes
O3W H12 N7B 0.947(13) 1.992(16) 2.907(2) 161.8(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 -178.92(17) . . . . ?
N9A C4A C5A N7A 0.0(2) . . . . ?
K1 C4A C5A N7A -100.37(19) . . . . ?
N3A C4A C5A C6A -0.4(3) . . . . ?
N9A C4A C5A C6A 178.47(16) . . . . ?
K1 C4A C5A C6A 78.1(2) . . . . ?
C4A C5A C6A O1A -177.22(17) . . . . ?
N7A C5A C6A O1A 0.8(3) . . . . ?
C4A C5A C6A N1A 2.5(2) . . . . ?
N7A C5A C6A N1A -179.55(19) . . . . ?
C4A C5A C6A K2 128.93(15) . . . 1_545 ?
N7A C5A C6A K2 -53.1(2) . . . 1_545 ?
N7A C8A N9A C4A -0.2(2) . . . . ?
N7A C8A N9A K1 84.3(2) . . . . ?
N3A C4A N9A C8A 179.01(18) . . . . ?
C5A C4A N9A C8A 0.1(2) . . . . ?
K1 C4A N9A C8A 139.53(14) . . . . ?
N3A C4A N9A K1 39.48(16) . . . . ?
C5A C4A N9A K1 -139.42(15) . . . . ?
N9A C8A N7A C5A 0.2(2) . . . . ?
C4A C5A N7A C8A -0.1(2) . . . . ?
C6A C5A N7A C8A -178.3(2) . . . . ?
N3A C2A N1A C6A 1.0(3) . . . . ?
N2A C2A N1A C6A -175.34(15) . . . . ?
O1A C6A N1A C2A 177.00(16) . . . . ?
C5A C6A N1A C2A -2.7(2) . . . . ?
K2 C6A N1A C2A -128.41(14) 1_545 . . . ?
N1A C2A N3A C4A 1.1(3) . . . . ?
N2A C2A N3A C4A 177.34(15) . . . . ?
N1A C2A N3A K1 -116.54(17) . . . . ?
N2A C2A N3A K1 59.7(2) . . . . ?
N1A C2A N3A K1 152.81(15) . . . 1_545 ?
N2A C2A N3A K1 -30.98(18) . . . 1_545 ?
N9A C4A N3A C2A 179.91(17) . . . . ?
C5A C4A N3A C2A -1.3(3) . . . . ?
K1 C4A N3A C2A -131.95(15) . . . . ?
N9A C4A N3A K1 -48.14(19) . . . . ?
C5A C4A N3A K1 130.61(17) . . . . ?
N9A C4A N3A K1 32.4(2) . . . 1_545 ?
C5A C4A N3A K1 -148.87(15) . . . 1_545 ?
K1 C4A N3A K1 80.52(10) . . . 1_545 ?
N1A C6A O1A K2 -144.22(14) . . . . ?
C5A C6A O1A K2 35.5(3) . . . . ?
K2 C6A O1A K2 122.38(19) 1_545 . . . ?
N1A C6A O1A K2 93.40(16) . . . 1_545 ?
C5A C6A O1A K2 -86.91(18) . . . 1_545 ?
N9B C4B C5B N7B -1.0(2) . . . . ?
N3B C4B C5B N7B 177.88(16) . . . . ?
K1 C4B C5B N7B 74.1(4) 8_465 . . . ?
N9B C4B C5B C6B -179.50(16) . . . . ?
N3B C4B C5B C6B -0.6(3) . . . . ?
K1 C4B C5B C6B -104.4(4) 8_465 . . . ?
N7B C5B C6B O1B 0.6(3) . . . . ?
C4B C5B C6B O1B 178.72(17) . . . . ?
N7B C5B C6B N1B -178.83(17) . . . . ?
C4B C5B C6B N1B -0.7(2) . . . . ?
N7B C5B C6B K2 -49.3(2) . . . 1_565 ?
C4B C5B C6B K2 128.82(14) . . . 1_565 ?
N9B C8B N7B C5B -0.4(2) . . . . ?
C4B C5B N7B C8B 0.84(19) . . . . ?
C6B C5B N7B C8B 179.10(19) . . . . ?
N7B C8B N9B C4B -0.2(2) . . . . ?
N7B C8B N9B K1 -117.1(3) . . . 8_465 ?
N7B C8B N9B K1 126.39(14) . . . 8_455 ?
N3B C4B N9B C8B -178.19(17) . . . . ?
C5B C4B N9B C8B 0.70(19) . . . . ?
K1 C4B N9B C8B -158.15(13) 8_465 . . . ?
N3B C4B N9B K1 -20.05(17) . . . 8_465 ?
C5B C4B N9B K1 158.85(13) . . . 8_465 ?
N3B C4B N9B K1 55.4(2) . . . 8_455 ?
C5B C4B N9B K1 -125.67(12) . . . 8_455 ?
K1 C4B N9B K1 75.48(7) 8_465 . . 8_455 ?
N2B C2B N3B C4B 177.57(16) . . . . ?
N1B C2B N3B C4B 0.8(2) . . . . ?
N2B C2B N3B K1 -42.2(3) . . . 8_465 ?
N1B C2B N3B K1 141.09(15) . . . 8_465 ?
N9B C4B N3B C2B 179.32(16) . . . . ?
C5B C4B N3B C2B 0.6(2) . . . . ?
K1 C4B N3B C2B 158.40(16) 8_465 . . . ?
N9B C4B N3B K1 20.92(18) . . . 8_465 ?
C5B C4B N3B K1 -157.80(16) . . . 8_465 ?
N3B C2B N1B C6B -2.4(3) . . . . ?
N2B C2B N1B C6B -179.26(16) . . . . ?
O1B C6B N1B C2B -177.35(16) . . . . ?
C5B C6B N1B C2B 2.2(2) . . . . ?
K2 C6B N1B C2B -126.30(14) 1_565 . . . ?
N1B C6B O1B K2 -155.75(12) . . . . ?
C5B C6B O1B K2 24.8(2) . . . . ?
K2 C6B O1B K2 108.53(13) 1_565 . . . ?
N1B C6B O1B K2 95.72(16) . . . 1_565 ?
C5B C6B O1B K2 -83.7(2) . . . 1_565 ?
N1B C6B O1B K2 -28.5(2) . . . 7_566 ?
C5B C6B O1B K2 152.05(14) . . . 7_566 ?
K2 C6B O1B K2 -124.24(15) 1_565 . . 7_566 ?

_cod_database_fobs_code 2108857
