#------------------------------------------------------------------------------
#$Date: 2021-09-22 04:44:10 +0300 (Wed, 22 Sep 2021) $
#$Revision: 269238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/88/2108858.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_2108858
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                 129.598(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.534(3)
_cell_length_b                   3.84179(16)
_cell_length_c                   28.656(2)
_cell_measurement_reflns_used    7917
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0600
_cell_measurement_theta_min      2.8410
_cell_volume                     3099.1(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      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.357
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.940
_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  0.0673
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.940
_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            26051
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.643
_diffrn_reflns_theta_min         2.230
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74339
_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    1.777
_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         0.443
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.082
_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         4123
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.003
_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          0.0837
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2877
_reflns_number_total             4123
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            xk5085sup1.cif
_cod_data_source_block           150K
_cod_original_cell_volume        3099.1(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2108858
_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 0.848
_oxdiff_exptl_absorpt_empirical_full_max 1.291
_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 0.49295(2) 0.14592(12) 0.92220(2) 0.01886(11) Uani 1 1 d . . . . .
C8A C 0.33139(7) 0.0481(6) 0.79432(9) 0.0262(5) Uani 1 1 d . . . . .
H1 H 0.3110(8) 0.116(6) 0.8052(10) 0.031 Uiso 1 1 d . U . . .
C4A C 0.38668(6) -0.1471(5) 0.79592(8) 0.0164(4) Uani 1 1 d . . . . .
C5A C 0.35046(6) -0.0417(5) 0.73728(8) 0.0159(4) Uani 1 1 d . . . . .
C6A C 0.35567(6) -0.0672(5) 0.69258(8) 0.0142(4) Uani 1 1 d . . . . .
C2A C 0.43020(6) -0.3079(5) 0.77046(8) 0.0138(4) Uani 1 1 d . . . . .
N9A N 0.37438(5) -0.0899(5) 0.83175(7) 0.0229(4) Uani 1 1 d . . . . .
N7A N 0.31520(6) 0.0845(5) 0.73740(7) 0.0207(4) Uani 1 1 d . . . . .
H2 H 0.2881(8) 0.157(6) 0.7073(10) 0.025 Uiso 1 1 d . U . . .
N1A N 0.39706(5) -0.2135(4) 0.71198(7) 0.0147(3) Uani 1 1 d . . . . .
N3A N 0.42877(5) -0.2836(4) 0.81550(7) 0.0159(3) Uani 1 1 d . . . . .
N2A N 0.47169(5) -0.4278(4) 0.78441(8) 0.0166(3) Uani 1 1 d . . . . .
H3 H 0.4911(7) -0.532(6) 0.8207(10) 0.020 Uiso 1 1 d . U . . .
H4 H 0.4678(7) -0.534(6) 0.7562(10) 0.020 Uiso 1 1 d . U . . .
O1A O 0.32526(4) 0.0348(4) 0.63802(6) 0.0176(3) Uani 1 1 d . . . . .
O2W O 0.45272(5) -0.3456(4) 0.94584(6) 0.0198(3) Uani 1 1 d D . . . .
H5 H 0.4272(6) -0.298(6) 0.9135(8) 0.024 Uiso 1 1 d D U . . .
H6 H 0.4450(8) -0.438(6) 0.9634(10) 0.024 Uiso 1 1 d D U . . .
K2 K 0.26242(2) 0.52427(11) 0.57126(2) 0.01757(11) Uani 1 1 d . . . . .
C8B C 0.11968(6) 0.7399(5) 0.54217(9) 0.0176(4) Uani 1 1 d . . . . .
H7 H 0.1215(7) 0.640(6) 0.5722(10) 0.021 Uiso 1 1 d . U . . .
C4B C 0.09110(6) 0.9993(5) 0.46013(8) 0.0133(4) Uani 1 1 d . . . . .
C5B C 0.13923(6) 0.9356(5) 0.49170(8) 0.0136(4) Uani 1 1 d . . . . .
C6B C 0.16094(6) 1.0478(5) 0.46776(8) 0.0139(4) Uani 1 1 d . . . . .
C2B C 0.08208(6) 1.2710(5) 0.38386(8) 0.0127(4) Uani 1 1 d . . . . .
N7B N 0.15777(5) 0.7697(4) 0.54556(7) 0.0166(3) Uani 1 1 d . . . . .
N9B N 0.07821(5) 0.8710(4) 0.49188(7) 0.0152(3) Uani 1 1 d . . . . .
N3B N 0.06140(5) 1.1683(4) 0.40573(6) 0.0128(3) Uani 1 1 d . . . . .
N1B N 0.12920(5) 1.2123(4) 0.41217(7) 0.0131(3) Uani 1 1 d . . . . .
H8 H 0.1399(7) 1.294(6) 0.3954(9) 0.016 Uiso 1 1 d . U . . .
N2B N 0.05681(5) 1.4312(5) 0.32953(7) 0.0156(3) Uani 1 1 d . . . . .
H9 H 0.0320(8) 1.523(6) 0.3173(10) 0.019 Uiso 1 1 d . U . . .
H10 H 0.0724(7) 1.540(6) 0.3196(9) 0.019 Uiso 1 1 d . U . . .
O1B O 0.20352(4) 1.0188(4) 0.49036(6) 0.0172(3) Uani 1 1 d . . . . .
O3W O 0.22530(5) 0.2963(4) 0.63128(6) 0.0281(4) Uani 1 1 d D . . . .
H11 H 0.2058(8) 0.485(4) 0.6079(10) 0.034 Uiso 1 1 d D U . . .
H12 H 0.2097(8) 0.092(3) 0.6118(10) 0.034 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 88.49(4) . 1_565 ?
O2W K1 N3A 70.56(5) . . ?
O2W K1 N3A 117.33(4) 1_565 . ?
O2W K1 N3B 149.65(5) . 8_566 ?
O2W K1 N3B 120.65(5) 1_565 8_566 ?
N3A K1 N3B 99.73(5) . 8_566 ?
O2W K1 N9B 138.51(4) . 8_566 ?
O2W K1 N9B 83.69(4) 1_565 8_566 ?
N3A K1 N9B 147.34(5) . 8_566 ?
N3B K1 N9B 47.90(4) 8_566 8_566 ?
O2W K1 O2W 83.91(4) . 5_657 ?
O2W K1 O2W 63.05(5) 1_565 5_657 ?
N3A K1 O2W 154.32(5) . 5_657 ?
N3B K1 O2W 101.07(4) 8_566 5_657 ?
N9B K1 O2W 56.29(4) 8_566 5_657 ?
O2W K1 N9B 82.91(4) . 8_556 ?
O2W K1 N9B 139.54(4) 1_565 8_556 ?
N3A K1 N9B 96.84(5) . 8_556 ?
N3B K1 N9B 69.46(4) 8_566 8_556 ?
N9B K1 N9B 77.32(4) 8_566 8_556 ?
O2W K1 N9B 76.72(4) 5_657 8_556 ?
O2W K1 N3A 121.43(4) . 1_565 ?
O2W K1 N3A 64.99(4) 1_565 1_565 ?
N3A K1 N3A 77.16(4) . 1_565 ?
N3B K1 N3A 82.02(4) 8_566 1_565 ?
N9B K1 N3A 91.67(4) 8_566 1_565 ?
O2W K1 N3A 120.56(4) 5_657 1_565 ?
N9B K1 N3A 149.54(4) 8_556 1_565 ?
O2W K1 C4B 147.80(4) . 8_566 ?
O2W K1 C4B 105.18(5) 1_565 8_566 ?
N3A K1 C4B 123.99(5) . 8_566 ?
N3B K1 C4B 24.38(4) 8_566 8_566 ?
N9B K1 C4B 24.22(4) 8_566 8_566 ?
O2W K1 C4B 77.04(4) 5_657 8_566 ?
N9B K1 C4B 67.67(4) 8_556 8_566 ?
N3A K1 C4B 90.70(5) 1_565 8_566 ?
O2W K1 C4A 66.70(4) . . ?
O2W K1 C4A 94.00(5) 1_565 . ?
N3A K1 C4A 23.34(4) . . ?
N3B K1 C4A 115.15(4) 8_566 . ?
N9B K1 C4A 154.31(5) 8_566 . ?
O2W K1 C4A 143.63(4) 5_657 . ?
N9B K1 C4A 117.96(5) 8_556 . ?
N3A K1 C4A 64.57(5) 1_565 . ?
C4B K1 C4A 138.67(5) 8_566 . ?
O2W K1 N9A 52.43(4) . . ?
O2W K1 N9A 76.26(4) 1_565 . ?
N3A K1 N9A 43.76(4) . . ?
N3B K1 N9A 137.41(4) 8_566 . ?
N9B K1 N9A 157.28(5) 8_566 . ?
O2W K1 N9A 120.67(4) 5_657 . ?
N9B K1 N9A 125.15(5) 8_556 . ?
N3A K1 N9A 70.32(4) 1_565 . ?
C4B K1 N9A 158.62(4) 8_566 . ?
C4A K1 N9A 23.12(4) . . ?
O2W K1 K1 46.24(3) . 1_545 ?
O2W K1 K1 134.73(3) 1_565 1_545 ?
N3A K1 K1 55.37(3) . 1_545 ?
N3B K1 K1 104.18(3) 8_566 1_545 ?
N9B K1 K1 127.71(3) 8_566 1_545 ?
O2W K1 K1 104.60(3) 5_657 1_545 ?
N9B K1 K1 50.40(3) 8_556 1_545 ?
N3A K1 K1 132.53(3) 1_565 1_545 ?
C4B K1 K1 114.34(3) 8_566 1_545 ?
C4A K1 K1 70.63(4) . 1_545 ?
N9A K1 K1 74.83(3) . 1_545 ?
O2W K1 H5 16.7(4) . . ?
O2W K1 H5 83.9(5) 1_565 . ?
N3A K1 H5 59.5(4) . . ?
N3B K1 H5 154.5(5) 8_566 . ?
N9B K1 H5 152.4(4) 8_566 . ?
O2W K1 H5 96.1(4) 5_657 . ?
N9B K1 H5 96.8(4) 8_556 . ?
N3A K1 H5 105.2(4) 1_565 . ?
C4B K1 H5 164.0(4) 8_566 . ?
C4A K1 H5 51.3(4) . . ?
N9A K1 H5 35.7(4) . . ?
K1 K1 H5 52.8(5) 1_545 . ?
N9A C8A N7A 113.76(19) . . ?
N9A C8A H1 125.5(13) . . ?
N7A C8A H1 120.7(13) . . ?
N3A C4A N9A 125.05(16) . . ?
N3A C4A C5A 124.69(17) . . ?
N9A C4A C5A 110.25(16) . . ?
N3A C4A K1 57.64(9) . . ?
N9A C4A K1 81.21(10) . . ?
C5A C4A K1 139.31(14) . . ?
C4A C5A N7A 105.81(17) . . ?
C4A C5A C6A 120.32(16) . . ?
N7A C5A C6A 133.84(17) . . ?
O1A C6A N1A 120.23(17) . . ?
O1A C6A C5A 125.17(16) . . ?
N1A C6A C5A 114.61(16) . . ?
O1A C6A K2 49.48(9) . 1_545 ?
N1A C6A K2 111.37(12) . 1_545 ?
C5A C6A K2 109.90(11) . 1_545 ?
N3A C2A N1A 128.95(16) . . ?
N3A C2A N2A 117.34(16) . . ?
N1A C2A N2A 113.61(17) . . ?
C8A N9A C4A 104.04(16) . . ?
C8A N9A K1 140.73(15) . . ?
C4A N9A K1 75.67(10) . . ?
C8A N7A C5A 106.14(16) . . ?
C8A N7A H2 126.6(15) . . ?
C5A N7A H2 127.1(15) . . ?
C2A N1A C6A 120.24(16) . . ?
C2A N3A C4A 111.12(15) . . ?
C2A N3A K1 123.91(11) . . ?
C4A N3A K1 99.02(12) . . ?
C2A N3A K1 114.61(11) . 1_545 ?
C4A N3A K1 126.64(12) . 1_545 ?
K1 N3A K1 77.16(4) . 1_545 ?
C2A N2A H3 113.3(14) . . ?
C2A N2A H4 114.1(14) . . ?
H3 N2A H4 115(2) . . ?
C6A O1A K2 142.26(12) . . ?
C6A O1A K2 109.36(11) . 1_545 ?
K2 O1A K2 92.91(4) . 1_545 ?
K1 O2W K1 88.49(4) . 1_545 ?
K1 O2W K1 96.09(4) . 5_657 ?
K1 O2W K1 116.95(5) 1_545 5_657 ?
K1 O2W H5 88.1(16) . . ?
K1 O2W H5 106.2(16) 1_545 . ?
K1 O2W H5 136.7(16) 5_657 . ?
K1 O2W H6 157.6(18) . . ?
K1 O2W H6 107.2(18) 1_545 . ?
K1 O2W H6 62.7(17) 5_657 . ?
H5 O2W H6 102(2) . . ?
O1A K2 O1A 92.92(4) . 1_565 ?
O1A K2 O1B 169.11(4) . . ?
O1A K2 O1B 87.08(4) 1_565 . ?
O1A K2 O1B 87.65(4) . 1_545 ?
O1A K2 O1B 169.22(4) 1_565 1_545 ?
O1B K2 O1B 90.34(4) . 1_545 ?
O1A K2 O1B 83.15(4) . 7_566 ?
O1A K2 O1B 88.28(4) 1_565 7_566 ?
O1B K2 O1B 85.97(4) . 7_566 ?
O1B K2 O1B 81.10(4) 1_545 7_566 ?
O1A K2 O3W 82.79(4) . . ?
O1A K2 O3W 107.88(4) 1_565 . ?
O1B K2 O3W 107.58(4) . . ?
O1B K2 O3W 82.87(4) 1_545 . ?
O1B K2 O3W 159.05(5) 7_566 . ?
O1A K2 C6A 74.84(5) . 1_565 ?
O1A K2 C6A 21.16(4) 1_565 1_565 ?
O1B K2 C6A 106.92(5) . 1_565 ?
O1B K2 C6A 162.48(4) 1_545 1_565 ?
O1B K2 C6A 96.83(4) 7_566 1_565 ?
O3W K2 C6A 94.39(4) . 1_565 ?
O1A K2 C6B 102.03(5) . 1_545 ?
O1A K2 C6B 164.91(4) 1_565 1_545 ?
O1B K2 C6B 78.63(5) . 1_545 ?
O1B K2 C6B 19.21(4) 1_545 1_545 ?
O1B K2 C6B 95.44(4) 7_566 1_545 ?
O3W K2 C6B 72.48(4) . 1_545 ?
C6A K2 C6B 166.85(5) 1_565 1_545 ?
O1A K2 K2 44.15(3) . 1_545 ?
O1A K2 K2 137.06(3) 1_565 1_545 ?
O1B K2 K2 134.86(3) . 1_545 ?
O1B K2 K2 44.52(3) 1_545 1_545 ?
O1B K2 K2 86.53(3) 7_566 1_545 ?
O3W K2 K2 72.56(3) . 1_545 ?
C6A K2 K2 118.16(3) 1_565 1_545 ?
C6B K2 K2 57.92(3) 1_545 1_545 ?
O1A K2 K2 135.85(3) . 1_565 ?
O1A K2 K2 42.94(3) 1_565 1_565 ?
O1B K2 K2 45.14(3) . 1_565 ?
O1B K2 K2 135.48(3) 1_545 1_565 ?
O1B K2 K2 93.46(3) 7_566 1_565 ?
O3W K2 K2 107.44(3) . 1_565 ?
C6A K2 K2 61.84(3) 1_565 1_565 ?
C6B K2 K2 122.08(3) 1_545 1_565 ?
K2 K2 K2 180.0 1_545 1_565 ?
O1A K2 K2 125.70(4) . 7_566 ?
O1A K2 K2 86.84(3) 1_565 7_566 ?
O1B K2 K2 43.42(3) . 7_566 ?
O1B K2 K2 84.11(3) 1_545 7_566 ?
O1B K2 K2 42.55(3) 7_566 7_566 ?
O3W K2 K2 148.02(3) . 7_566 ?
C6A K2 K2 106.22(4) 1_565 7_566 ?
C6B K2 K2 86.08(4) 1_545 7_566 ?
K2 K2 K2 115.882(13) 1_545 7_566 ?
K2 K2 K2 64.116(13) 1_565 7_566 ?
O1A K2 K2 83.94(3) . 7_556 ?
O1A K2 K2 128.68(3) 1_565 7_556 ?
O1B K2 K2 87.57(3) . 7_556 ?
O1B K2 K2 40.68(3) 1_545 7_556 ?
O1B K2 K2 40.42(3) 7_566 7_556 ?
O3W K2 K2 122.32(4) . 7_556 ?
C6A K2 K2 134.78(4) 1_565 7_556 ?
C6B K2 K2 56.14(3) 1_545 7_556 ?
K2 K2 K2 59.479(12) 1_545 7_556 ?
K2 K2 K2 120.519(12) 1_565 7_556 ?
K2 K2 K2 56.403(13) 7_566 7_556 ?
O1A K2 H11 101.3(3) . . ?
O1A K2 H11 105.5(4) 1_565 . ?
O1B K2 H11 89.1(3) . . ?
O1B K2 H11 84.9(4) 1_545 . ?
O1B K2 H11 165.1(5) 7_566 . ?
O3W K2 H11 18.6(3) . . ?
C6A K2 H11 98.0(5) 1_565 . ?
C6B K2 H11 69.8(5) 1_545 . ?
K2 K2 H11 87.0(3) 1_545 . ?
K2 K2 H11 93.0(3) 1_565 . ?
K2 K2 H11 131.0(3) 7_566 . ?
K2 K2 H11 125.4(4) 7_556 . ?
N7B C8B N9B 116.83(18) . . ?
N7B C8B H7 121.7(13) . . ?
N9B C8B H7 121.4(13) . . ?
N9B C4B N3B 125.05(15) . . ?
N9B C4B C5B 109.54(16) . . ?
N3B C4B C5B 125.40(17) . . ?
N9B C4B K1 66.59(9) . 8_465 ?
N3B C4B K1 61.54(9) . 8_465 ?
C5B C4B K1 160.25(13) . 8_465 ?
N7B C5B C4B 108.85(16) . . ?
N7B C5B C6B 131.14(15) . . ?
C4B C5B C6B 119.97(16) . . ?
O1B C6B N1B 119.19(17) . . ?
O1B C6B C5B 128.40(17) . . ?
N1B C6B C5B 112.41(15) . . ?
O1B C6B K2 45.70(9) . 1_565 ?
N1B C6B K2 113.54(12) . 1_565 ?
C5B C6B K2 112.01(11) . 1_565 ?
N3B C2B N2B 120.60(15) . . ?
N3B C2B N1B 123.64(16) . . ?
N2B C2B N1B 115.70(17) . . ?
C8B N7B C5B 102.22(14) . . ?
C8B N9B C4B 102.54(15) . . ?
C8B N9B K1 155.32(13) . 8_465 ?
C4B N9B K1 89.20(10) . 8_465 ?
C8B N9B K1 115.31(12) . 8_455 ?
C4B N9B K1 115.77(11) . 8_455 ?
K1 N9B K1 77.31(4) 8_465 8_455 ?
C2B N3B C4B 113.99(14) . . ?
C2B N3B K1 144.92(12) . 8_465 ?
C4B N3B K1 94.07(10) . 8_465 ?
C2B N1B C6B 124.56(16) . . ?
C2B N1B H8 117.4(13) . . ?
C6B N1B H8 117.9(13) . . ?
C2B N2B H9 116.6(16) . . ?
C2B N2B H10 118.5(13) . . ?
H9 N2B H10 115(2) . . ?
C6B O1B K2 123.76(12) . . ?
C6B O1B K2 115.09(12) . 1_565 ?
K2 O1B K2 90.34(4) . 1_565 ?
C6B O1B K2 126.68(12) . 7_566 ?
K2 O1B K2 94.03(4) . 7_566 ?
K2 O1B K2 98.90(4) 1_565 7_566 ?
K2 O3W H11 77.0(15) . . ?
K2 O3W H12 103.9(16) . . ?
H11 O3W H12 109.4(16) . . ?
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 2.7302(15) . ?
K1 O2W 2.7758(16) 1_565 ?
K1 N3A 2.9036(17) . ?
K1 N3B 2.9140(15) 8_566 ?
K1 N9B 3.0341(17) 8_566 ?
K1 O2W 3.0428(15) 5_657 ?
K1 N9B 3.1152(16) 8_556 ?
K1 N3A 3.2421(16) 1_565 ?
K1 C4B 3.3061(18) 8_566 ?
K1 C4A 3.395(2) . ?
K1 N9A 3.4627(18) . ?
K1 K1 3.84178(16) 1_545 ?
K1 H5 2.82(2) . ?
C8A N9A 1.323(3) . ?
C8A N7A 1.342(3) . ?
C8A H1 1.01(2) . ?
C4A N3A 1.362(2) . ?
C4A N9A 1.376(2) . ?
C4A C5A 1.380(3) . ?
C5A N7A 1.379(2) . ?
C5A C6A 1.413(3) . ?
C6A O1A 1.272(2) . ?
C6A N1A 1.357(2) . ?
C6A K2 3.3251(19) 1_545 ?
C2A N3A 1.328(2) . ?
C2A N1A 1.349(2) . ?
C2A N2A 1.378(2) . ?
N7A H2 0.84(2) . ?
N2A H3 0.90(2) . ?
N2A H4 0.83(2) . ?
O1A K2 2.6205(13) . ?
O1A K2 2.6792(14) 1_545 ?
O2W H5 0.812(17) . ?
O2W H6 0.799(18) . ?
K2 O1B 2.6936(14) . ?
K2 O1B 2.7234(14) 1_545 ?
K2 O1B 2.7378(14) 7_566 ?
K2 O3W 2.9218(17) . ?
K2 C6B 3.4462(18) 1_545 ?
K2 K2 3.84179(15) 1_545 ?
K2 K2 3.84180(16) 1_565 ?
K2 K2 3.9732(9) 7_566 ?
K2 K2 4.1496(9) 7_556 ?
K2 H11 2.86(2) . ?
C8B N7B 1.336(2) . ?
C8B N9B 1.357(2) . ?
C8B H7 0.91(2) . ?
C4B N9B 1.356(2) . ?
C4B N3B 1.368(2) . ?
C4B C5B 1.394(2) . ?
C5B N7B 1.384(2) . ?
C5B C6B 1.407(3) . ?
C6B O1B 1.252(2) . ?
C6B N1B 1.388(2) . ?
C2B N3B 1.313(2) . ?
C2B N2B 1.350(2) . ?
C2B N1B 1.376(2) . ?
N1B H8 0.85(2) . ?
N2B H9 0.82(2) . ?
N2B H10 0.89(2) . ?
O3W H11 0.935(13) . ?
O3W H12 0.922(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 0.812(17) 2.021(18) 2.814(2) 165(2) . yes
N7A H2 O3W 0.84(2) 1.98(2) 2.822(2) 174(2) . yes
O3W H11 N7B 0.935(13) 1.862(16) 2.775(2) 165(2) . yes
N2A H3 N3B 0.90(2) 2.20(2) 3.026(2) 153.1(19) 8_556 yes
N1B H8 O1A 0.85(2) 2.13(2) 2.972(2) 172.9(19) 7_566 yes
O3W H12 N7B 0.922(13) 2.034(17) 2.914(2) 158.9(19) 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 -178.93(19) . . . . ?
N9A C4A C5A N7A 0.3(2) . . . . ?
K1 C4A C5A N7A -100.1(2) . . . . ?
N3A C4A C5A C6A -0.8(3) . . . . ?
N9A C4A C5A C6A 178.36(18) . . . . ?
K1 C4A C5A C6A 78.0(3) . . . . ?
C4A C5A C6A O1A -177.15(18) . . . . ?
N7A C5A C6A O1A 0.3(4) . . . . ?
C4A C5A C6A N1A 2.7(3) . . . . ?
N7A C5A C6A N1A -179.8(2) . . . . ?
C4A C5A C6A K2 129.03(16) . . . 1_545 ?
N7A C5A C6A K2 -53.5(3) . . . 1_545 ?
N7A C8A N9A C4A -0.1(3) . . . . ?
N7A C8A N9A K1 84.3(3) . . . . ?
N3A C4A N9A C8A 179.1(2) . . . . ?
C5A C4A N9A C8A -0.1(2) . . . . ?
K1 C4A N9A C8A 139.44(16) . . . . ?
N3A C4A N9A K1 39.65(18) . . . . ?
C5A C4A N9A K1 -139.53(16) . . . . ?
N9A C8A N7A C5A 0.3(3) . . . . ?
C4A C5A N7A C8A -0.3(2) . . . . ?
C6A C5A N7A C8A -178.0(2) . . . . ?
N3A C2A N1A C6A 1.0(3) . . . . ?
N2A C2A N1A C6A -175.31(16) . . . . ?
O1A C6A N1A C2A 177.10(17) . . . . ?
C5A C6A N1A C2A -2.8(3) . . . . ?
K2 C6A N1A C2A -128.31(15) 1_545 . . . ?
N1A C2A N3A C4A 1.0(3) . . . . ?
N2A C2A N3A C4A 177.19(17) . . . . ?
N1A C2A N3A K1 -116.49(18) . . . . ?
N2A C2A N3A K1 59.7(2) . . . . ?
N1A C2A N3A K1 152.74(16) . . . 1_545 ?
N2A C2A N3A K1 -31.1(2) . . . 1_545 ?
N9A C4A N3A C2A 179.89(19) . . . . ?
C5A C4A N3A C2A -1.0(3) . . . . ?
K1 C4A N3A C2A -131.82(17) . . . . ?
N9A C4A N3A K1 -48.3(2) . . . . ?
C5A C4A N3A K1 130.78(18) . . . . ?
N9A C4A N3A K1 32.4(3) . . . 1_545 ?
C5A C4A N3A K1 -148.56(16) . . . 1_545 ?
K1 C4A N3A K1 80.66(11) . . . 1_545 ?
N1A C6A O1A K2 -143.91(15) . . . . ?
C5A C6A O1A K2 35.9(3) . . . . ?
K2 C6A O1A K2 122.8(2) 1_545 . . . ?
N1A C6A O1A K2 93.26(17) . . . 1_545 ?
C5A C6A O1A K2 -86.88(19) . . . 1_545 ?
N9B C4B C5B N7B -1.4(2) . . . . ?
N3B C4B C5B N7B 178.03(17) . . . . ?
K1 C4B C5B N7B 73.6(4) 8_465 . . . ?
N9B C4B C5B C6B -179.54(17) . . . . ?
N3B C4B C5B C6B -0.1(3) . . . . ?
K1 C4B C5B C6B -104.6(4) 8_465 . . . ?
N7B C5B C6B O1B 0.8(3) . . . . ?
C4B C5B C6B O1B 178.49(19) . . . . ?
N7B C5B C6B N1B -178.57(18) . . . . ?
C4B C5B C6B N1B -0.9(3) . . . . ?
N7B C5B C6B K2 -49.3(2) . . . 1_565 ?
C4B C5B C6B K2 128.35(15) . . . 1_565 ?
N9B C8B N7B C5B -0.4(2) . . . . ?
C4B C5B N7B C8B 1.1(2) . . . . ?
C6B C5B N7B C8B 178.9(2) . . . . ?
N7B C8B N9B C4B -0.4(2) . . . . ?
N7B C8B N9B K1 -117.1(3) . . . 8_465 ?
N7B C8B N9B K1 126.30(15) . . . 8_455 ?
N3B C4B N9B C8B -178.36(18) . . . . ?
C5B C4B N9B C8B 1.1(2) . . . . ?
K1 C4B N9B C8B -158.10(14) 8_465 . . . ?
N3B C4B N9B K1 -20.26(19) . . . 8_465 ?
C5B C4B N9B K1 159.17(14) . . . 8_465 ?
N3B C4B N9B K1 55.2(2) . . . 8_455 ?
C5B C4B N9B K1 -125.35(13) . . . 8_455 ?
K1 C4B N9B K1 75.48(7) 8_465 . . 8_455 ?
N2B C2B N3B C4B 177.83(17) . . . . ?
N1B C2B N3B C4B 0.8(3) . . . . ?
N2B C2B N3B K1 -41.9(3) . . . 8_465 ?
N1B C2B N3B K1 141.02(16) . . . 8_465 ?
N9B C4B N3B C2B 179.58(18) . . . . ?
C5B C4B N3B C2B 0.2(3) . . . . ?
K1 C4B N3B C2B 158.39(17) 8_465 . . . ?
N9B C4B N3B K1 21.19(19) . . . 8_465 ?
C5B C4B N3B K1 -158.15(17) . . . 8_465 ?
N3B C2B N1B C6B -2.0(3) . . . . ?
N2B C2B N1B C6B -179.18(17) . . . . ?
O1B C6B N1B C2B -177.54(17) . . . . ?
C5B C6B N1B C2B 1.9(3) . . . . ?
K2 C6B N1B C2B -126.54(15) 1_565 . . . ?
N1B C6B O1B K2 -155.89(12) . . . . ?
C5B C6B O1B K2 24.8(3) . . . . ?
K2 C6B O1B K2 108.72(14) 1_565 . . . ?
N1B C6B O1B K2 95.40(17) . . . 1_565 ?
C5B C6B O1B K2 -84.0(2) . . . 1_565 ?
N1B C6B O1B K2 -28.8(2) . . . 7_566 ?
C5B C6B O1B K2 151.86(15) . . . 7_566 ?
K2 C6B O1B K2 -124.17(16) 1_565 . . 7_566 ?

_cod_database_fobs_code 2108858
