#------------------------------------------------------------------------------
#$Date: 2021-09-22 04:44:10 +0300 (Wed, 22 Sep 2021) $
#$Revision: 269238 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/88/2108860.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_2108860
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                 129.689(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.575(3)
_cell_length_b                   3.86969(17)
_cell_length_c                   28.723(2)
_cell_measurement_reflns_used    7629
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      29.0050
_cell_measurement_theta_min      2.8420
_cell_volume                     3128.3(7)
_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      250(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  0.0565
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.951
_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            26650
_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         29.515
_diffrn_reflns_theta_min         2.227
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82424
_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    1.760
_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         0.362
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0333
_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)+(0.0400P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2793
_reflns_number_total             4166
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            xk5085sup1.cif
_cod_data_source_block           250K
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__atom_sites_solution_primary' was replaced with
'_atom_sites_solution_primary'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 
;
_cod_original_cell_volume        3128.3(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2108860
_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 0.874
_oxdiff_exptl_absorpt_empirical_full_max 1.178
_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(11) 0.92197(2) 0.02776(11) Uani 1 1 d . . . . .
C8A C 0.33157(6) 0.0488(6) 0.79405(9) 0.0382(5) Uani 1 1 d . . . . .
H1 H 0.3110(7) 0.112(5) 0.8048(9) 0.046 Uiso 1 1 d . U . . .
C4A C 0.38658(5) -0.1457(5) 0.79545(7) 0.0215(4) Uani 1 1 d . . . . .
C5A C 0.35047(5) -0.0397(5) 0.73699(7) 0.0222(4) Uani 1 1 d . . . . .
C6A C 0.35565(5) -0.0651(4) 0.69240(7) 0.0191(4) Uani 1 1 d . . . . .
C2A C 0.43006(5) -0.3043(4) 0.77019(7) 0.0181(3) Uani 1 1 d . . . . .
N9A N 0.37444(5) -0.0883(4) 0.83135(6) 0.0330(4) Uani 1 1 d . . . . .
N7A N 0.31527(5) 0.0850(4) 0.73722(7) 0.0298(4) Uani 1 1 d . . . . .
H2 H 0.2875(7) 0.165(5) 0.7066(9) 0.036 Uiso 1 1 d . U . . .
N1A N 0.39695(4) -0.2106(4) 0.71179(6) 0.0201(3) Uani 1 1 d . . . . .
N3A N 0.42860(4) -0.2811(4) 0.81505(6) 0.0211(3) Uani 1 1 d . . . . .
N2A N 0.47146(5) -0.4254(4) 0.78408(7) 0.0239(3) Uani 1 1 d . . . . .
H3 H 0.4904(6) -0.525(5) 0.8189(9) 0.029 Uiso 1 1 d . U . . .
H4 H 0.4673(6) -0.535(5) 0.7554(9) 0.029 Uiso 1 1 d . U . . .
O1A O 0.32511(4) 0.0363(3) 0.63800(5) 0.0239(3) Uani 1 1 d . . . . .
O2W O 0.45249(4) -0.3453(4) 0.94558(5) 0.0293(3) Uani 1 1 d D . . . .
H5 H 0.4273(6) -0.292(5) 0.9134(8) 0.035 Uiso 1 1 d D U . . .
H6 H 0.4461(7) -0.440(5) 0.9641(8) 0.035 Uiso 1 1 d D U . . .
K2 K 0.26246(2) 0.52549(10) 0.57127(2) 0.02487(10) Uani 1 1 d . . . . .
C8B C 0.11971(6) 0.7421(5) 0.54180(8) 0.0241(4) Uani 1 1 d . . . . .
H7 H 0.1220(6) 0.642(5) 0.5733(8) 0.029 Uiso 1 1 d . U . . .
C4B C 0.09129(5) 0.9999(4) 0.46022(7) 0.0167(3) Uani 1 1 d . . . . .
C5B C 0.13925(5) 0.9364(4) 0.49163(7) 0.0177(3) Uani 1 1 d . . . . .
C6B C 0.16105(5) 1.0478(4) 0.46789(7) 0.0175(3) Uani 1 1 d . . . . .
C2B C 0.08229(5) 1.2700(4) 0.38422(7) 0.0163(3) Uani 1 1 d . . . . .
N7B N 0.15785(4) 0.7706(4) 0.54546(6) 0.0229(3) Uani 1 1 d . . . . .
N9B N 0.07833(4) 0.8728(4) 0.49191(6) 0.0211(3) Uani 1 1 d . . . . .
N3B N 0.06157(4) 1.1685(4) 0.40594(5) 0.0173(3) Uani 1 1 d . . . . .
N1B N 0.12934(4) 1.2117(4) 0.41264(6) 0.0182(3) Uani 1 1 d . . . . .
H8 H 0.1395(6) 1.290(5) 0.3955(8) 0.022 Uiso 1 1 d . U . . .
N2B N 0.05707(5) 1.4302(4) 0.33011(6) 0.0223(3) Uani 1 1 d . . . . .
H9 H 0.0322(7) 1.521(5) 0.3177(8) 0.027 Uiso 1 1 d . U . . .
H10 H 0.0735(6) 1.539(5) 0.3212(8) 0.027 Uiso 1 1 d . U . . .
O1B O 0.20352(3) 1.0181(3) 0.49047(5) 0.0237(3) Uani 1 1 d . . . . .
O3W O 0.22499(4) 0.2984(4) 0.63148(6) 0.0410(4) Uani 1 1 d D . . . .
H11 H 0.2039(7) 0.482(3) 0.6079(9) 0.049 Uiso 1 1 d D U . . .
H12 H 0.2090(7) 0.093(3) 0.6120(9) 0.049 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 88.66(4) . 1_565 ?
O2W K1 N3A 70.62(4) . . ?
O2W K1 N3A 117.41(4) 1_565 . ?
O2W K1 N3B 149.66(4) . 8_566 ?
O2W K1 N3B 120.43(4) 1_565 8_566 ?
N3A K1 N3B 99.79(4) . 8_566 ?
O2W K1 N9B 138.50(4) . 8_566 ?
O2W K1 N9B 83.53(4) 1_565 8_566 ?
N3A K1 N9B 147.30(4) . 8_566 ?
N3B K1 N9B 47.82(4) 8_566 8_566 ?
O2W K1 O2W 83.95(4) . 5_657 ?
O2W K1 O2W 63.03(4) 1_565 5_657 ?
N3A K1 O2W 154.43(4) . 5_657 ?
N3B K1 O2W 100.94(4) 8_566 5_657 ?
N9B K1 O2W 56.25(4) 8_566 5_657 ?
O2W K1 N9B 82.66(4) . 8_556 ?
O2W K1 N9B 139.63(4) 1_565 8_556 ?
N3A K1 N9B 96.67(4) . 8_556 ?
N3B K1 N9B 69.65(4) 8_566 8_556 ?
N9B K1 N9B 77.61(3) 8_566 8_556 ?
O2W K1 N9B 76.84(4) 5_657 8_556 ?
O2W K1 N3A 121.66(4) . 1_565 ?
O2W K1 N3A 64.80(4) 1_565 1_565 ?
N3A K1 N3A 77.39(3) . 1_565 ?
N3B K1 N3A 81.93(4) 8_566 1_565 ?
N9B K1 N3A 91.37(4) 8_566 1_565 ?
O2W K1 N3A 120.29(4) 5_657 1_565 ?
N9B K1 N3A 149.64(4) 8_556 1_565 ?
O2W K1 C4B 147.82(4) . 8_566 ?
O2W K1 C4B 104.97(4) 1_565 8_566 ?
N3A K1 C4B 123.99(4) . 8_566 ?
N3B K1 C4B 24.31(4) 8_566 8_566 ?
N9B K1 C4B 24.19(4) 8_566 8_566 ?
O2W K1 C4B 76.98(4) 5_657 8_566 ?
N9B K1 C4B 67.98(4) 8_556 8_566 ?
N3A K1 C4B 90.45(4) 1_565 8_566 ?
O2W K1 C4A 66.78(4) . . ?
O2W K1 C4A 94.15(4) 1_565 . ?
N3A K1 C4A 23.28(4) . . ?
N3B K1 C4A 115.17(4) 8_566 . ?
N9B K1 C4A 154.24(4) 8_566 . ?
O2W K1 C4A 143.75(4) 5_657 . ?
N9B K1 C4A 117.71(4) 8_556 . ?
N3A K1 C4A 64.82(4) 1_565 . ?
C4B K1 C4A 138.60(4) 8_566 . ?
O2W K1 N9A 52.52(4) . . ?
O2W K1 N9A 76.40(4) 1_565 . ?
N3A K1 N9A 43.73(4) . . ?
N3B K1 N9A 137.43(4) 8_566 . ?
N9B K1 N9A 157.24(4) 8_566 . ?
O2W K1 N9A 120.77(4) 5_657 . ?
N9B K1 N9A 124.91(4) 8_556 . ?
N3A K1 N9A 70.51(4) 1_565 . ?
C4B K1 N9A 158.54(4) 8_566 . ?
C4A K1 N9A 23.14(4) . . ?
O2W K1 K1 133.81(3) . 1_565 ?
O2W K1 K1 45.15(3) 1_565 1_565 ?
N3A K1 K1 124.58(3) . 1_565 ?
N3B K1 K1 75.74(3) 8_566 1_565 ?
N9B K1 K1 52.23(3) 8_566 1_565 ?
O2W K1 K1 75.37(3) 5_657 1_565 ?
N9B K1 K1 129.84(3) 8_556 1_565 ?
N3A K1 K1 47.20(3) 1_565 1_565 ?
C4B K1 K1 65.56(3) 8_566 1_565 ?
C4A K1 K1 109.38(3) . 1_565 ?
N9A K1 K1 105.17(3) . 1_565 ?
O2W K1 H5 16.7(3) . . ?
O2W K1 H5 83.8(4) 1_565 . ?
N3A K1 H5 59.8(4) . . ?
N3B K1 H5 154.9(4) 8_566 . ?
N9B K1 H5 152.2(4) 8_566 . ?
O2W K1 H5 96.0(4) 5_657 . ?
N9B K1 H5 96.7(4) 8_556 . ?
N3A K1 H5 105.4(3) 1_565 . ?
C4B K1 H5 164.1(3) 8_566 . ?
C4A K1 H5 51.5(3) . . ?
N9A K1 H5 35.8(3) . . ?
K1 K1 H5 127.0(4) 1_565 . ?
N9A C8A N7A 113.85(17) . . ?
N9A C8A H1 125.4(11) . . ?
N7A C8A H1 120.7(11) . . ?
N3A C4A N9A 124.90(14) . . ?
N3A C4A C5A 124.72(15) . . ?
N9A C4A C5A 110.37(14) . . ?
N3A C4A K1 57.74(8) . . ?
N9A C4A K1 80.88(9) . . ?
C5A C4A K1 139.10(12) . . ?
C4A C5A N7A 105.64(15) . . ?
C4A C5A C6A 120.33(14) . . ?
N7A C5A C6A 134.01(15) . . ?
O1A C6A N1A 120.52(15) . . ?
O1A C6A C5A 124.89(14) . . ?
N1A C6A C5A 114.59(14) . . ?
O1A C6A K2 49.64(8) . 1_545 ?
N1A C6A K2 111.13(10) . 1_545 ?
C5A C6A K2 109.86(10) . 1_545 ?
N3A C2A N1A 128.98(14) . . ?
N3A C2A N2A 117.39(14) . . ?
N1A C2A N2A 113.55(15) . . ?
C8A N9A C4A 103.96(14) . . ?
C8A N9A K1 140.67(15) . . ?
C4A N9A K1 75.99(9) . . ?
C8A N7A C5A 106.18(14) . . ?
C8A N7A H2 126.2(13) . . ?
C5A N7A H2 127.5(13) . . ?
C2A N1A C6A 120.22(14) . . ?
C2A N3A C4A 111.09(13) . . ?
C2A N3A K1 123.85(10) . . ?
C4A N3A K1 98.99(10) . . ?
C2A N3A K1 114.61(10) . 1_545 ?
C4A N3A K1 126.59(10) . 1_545 ?
K1 N3A K1 77.39(3) . 1_545 ?
C2A N2A H3 114.1(13) . . ?
C2A N2A H4 113.9(12) . . ?
H3 N2A H4 114.4(18) . . ?
C6A O1A K2 142.38(11) . . ?
C6A O1A K2 109.25(10) . 1_545 ?
K2 O1A K2 93.47(4) . 1_545 ?
K1 O2W K1 88.66(4) . 1_545 ?
K1 O2W K1 96.05(4) . 5_657 ?
K1 O2W K1 116.97(4) 1_545 5_657 ?
K1 O2W H5 86.7(15) . . ?
K1 O2W H5 107.0(15) 1_545 . ?
K1 O2W H5 135.9(15) 5_657 . ?
K1 O2W H6 157.0(16) . . ?
K1 O2W H6 105.3(16) 1_545 . ?
K1 O2W H6 61.4(15) 5_657 . ?
H5 O2W H6 106(2) . . ?
O1A K2 O1A 93.47(4) . 1_565 ?
O1A K2 O1B 169.29(4) . . ?
O1A K2 O1B 86.72(4) 1_565 . ?
O1A K2 O1B 87.10(4) . 1_545 ?
O1A K2 O1B 169.44(4) 1_565 1_545 ?
O1B K2 O1B 90.77(4) . 1_545 ?
O1A K2 O1B 83.28(4) . 7_566 ?
O1A K2 O1B 88.52(4) 1_565 7_566 ?
O1B K2 O1B 86.02(4) . 7_566 ?
O1B K2 O1B 81.06(4) 1_545 7_566 ?
O1A K2 O3W 82.69(4) . . ?
O1A K2 O3W 107.78(4) 1_565 . ?
O1B K2 O3W 107.47(4) . . ?
O1B K2 O3W 82.76(4) 1_545 . ?
O1B K2 O3W 159.05(4) 7_566 . ?
O1A K2 C6A 75.32(4) . 1_565 ?
O1A K2 C6A 21.11(4) 1_565 1_565 ?
O1B K2 C6A 106.56(4) . 1_565 ?
O1B K2 C6A 162.42(4) 1_545 1_565 ?
O1B K2 C6A 96.92(4) 7_566 1_565 ?
O3W K2 C6A 94.48(4) . 1_565 ?
O1A K2 C6B 101.48(4) . 1_545 ?
O1A K2 C6B 164.89(4) 1_565 1_545 ?
O1B K2 C6B 79.00(4) . 1_545 ?
O1B K2 C6B 19.17(3) 1_545 1_545 ?
O1B K2 C6B 95.31(4) 7_566 1_545 ?
O3W K2 C6B 72.42(4) . 1_545 ?
C6A K2 C6B 166.88(4) 1_565 1_545 ?
O1A K2 K2 136.12(3) . 1_565 ?
O1A K2 K2 42.65(2) 1_565 1_565 ?
O1B K2 K2 45.04(3) . 1_565 ?
O1B K2 K2 135.81(3) 1_545 1_565 ?
O1B K2 K2 93.53(3) 7_566 1_565 ?
O3W K2 K2 107.36(3) . 1_565 ?
C6A K2 K2 61.58(3) 1_565 1_565 ?
C6B K2 K2 122.36(3) 1_545 1_565 ?
O1A K2 K2 43.88(3) . 1_545 ?
O1A K2 K2 137.35(3) 1_565 1_545 ?
O1B K2 K2 134.96(3) . 1_545 ?
O1B K2 K2 44.19(3) 1_545 1_545 ?
O1B K2 K2 86.48(3) 7_566 1_545 ?
O3W K2 K2 72.63(3) . 1_545 ?
C6A K2 K2 118.42(3) 1_565 1_545 ?
C6B K2 K2 57.63(3) 1_545 1_545 ?
K2 K2 K2 180.0 1_565 1_545 ?
O1A K2 K2 125.81(3) . 7_566 ?
O1A K2 K2 86.75(3) 1_565 7_566 ?
O1B K2 K2 43.48(3) . 7_566 ?
O1B K2 K2 84.38(3) 1_545 7_566 ?
O1B K2 K2 42.53(3) 7_566 7_566 ?
O3W K2 K2 147.96(3) . 7_566 ?
C6A K2 K2 106.03(3) 1_565 7_566 ?
C6B K2 K2 86.25(3) 1_545 7_566 ?
K2 K2 K2 64.121(12) 1_565 7_566 ?
K2 K2 K2 115.881(11) 1_545 7_566 ?
O1A K2 K2 83.67(3) . 7_556 ?
O1A K2 K2 128.96(3) 1_565 7_556 ?
O1B K2 K2 87.88(3) . 7_556 ?
O1B K2 K2 40.60(3) 1_545 7_556 ?
O1B K2 K2 40.46(3) 7_566 7_556 ?
O3W K2 K2 122.17(3) . 7_556 ?
C6A K2 K2 134.88(3) 1_565 7_556 ?
C6B K2 K2 55.98(3) 1_545 7_556 ?
K2 K2 K2 120.766(11) 1_565 7_556 ?
K2 K2 K2 59.237(11) 1_545 7_556 ?
K2 K2 K2 56.644(12) 7_566 7_556 ?
O1A K2 H11 101.2(3) . . ?
O1A K2 H11 105.7(4) 1_565 . ?
O1B K2 H11 89.1(3) . . ?
O1B K2 H11 84.4(4) 1_545 . ?
O1B K2 H11 164.6(4) 7_566 . ?
O3W K2 H11 18.5(2) . . ?
C6A K2 H11 98.5(4) 1_565 . ?
C6B K2 H11 69.4(4) 1_545 . ?
K2 K2 H11 93.3(3) 1_565 . ?
K2 K2 H11 86.7(3) 1_545 . ?
K2 K2 H11 130.8(3) 7_566 . ?
K2 K2 H11 124.9(4) 7_556 . ?
N7B C8B N9B 117.29(15) . . ?
N7B C8B H7 121.0(11) . . ?
N9B C8B H7 121.7(11) . . ?
N9B C4B N3B 124.91(13) . . ?
N9B C4B C5B 109.69(14) . . ?
N3B C4B C5B 125.39(15) . . ?
N9B C4B K1 66.56(8) . 8_465 ?
N3B C4B K1 61.37(8) . 8_465 ?
C5B C4B K1 160.33(11) . 8_465 ?
N7B C5B C4B 108.84(14) . . ?
N7B C5B C6B 130.98(14) . . ?
C4B C5B C6B 120.15(14) . . ?
O1B C6B N1B 119.41(15) . . ?
O1B C6B C5B 128.45(15) . . ?
N1B C6B C5B 112.13(13) . . ?
O1B C6B K2 46.05(8) . 1_565 ?
N1B C6B K2 113.21(10) . 1_565 ?
C5B C6B K2 112.16(10) . 1_565 ?
N3B C2B N2B 120.51(13) . . ?
N3B C2B N1B 123.62(14) . . ?
N2B C2B N1B 115.82(14) . . ?
C8B N7B C5B 101.92(12) . . ?
C8B N9B C4B 102.24(13) . . ?
C8B N9B K1 155.66(11) . 8_465 ?
C4B N9B K1 89.25(9) . 8_465 ?
C8B N9B K1 115.02(11) . 8_455 ?
C4B N9B K1 115.74(10) . 8_455 ?
K1 N9B K1 77.60(3) 8_465 8_455 ?
C2B N3B C4B 113.85(12) . . ?
C2B N3B K1 144.90(10) . 8_465 ?
C4B N3B K1 94.32(9) . 8_465 ?
C2B N1B C6B 124.84(14) . . ?
C2B N1B H8 116.6(12) . . ?
C6B N1B H8 118.5(12) . . ?
C2B N2B H9 116.8(14) . . ?
C2B N2B H10 117.1(11) . . ?
H9 N2B H10 116.1(18) . . ?
C6B O1B K2 123.86(10) . . ?
C6B O1B K2 114.77(10) . 1_565 ?
K2 O1B K2 90.77(3) . 1_565 ?
C6B O1B K2 126.62(10) . 7_566 ?
K2 O1B K2 93.98(4) . 7_566 ?
K2 O1B K2 98.94(4) 1_565 7_566 ?
K2 O3W H11 80.0(14) . . ?
K2 O3W H12 104.5(14) . . ?
H11 O3W H12 107.5(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 2.7441(14) . ?
K1 O2W 2.7933(14) 1_565 ?
K1 N3A 2.9093(15) . ?
K1 N3B 2.9186(13) 8_566 ?
K1 N9B 3.0424(15) 8_566 ?
K1 O2W 3.0583(14) 5_657 ?
K1 N9B 3.1320(14) 8_556 ?
K1 N3A 3.2646(14) 1_565 ?
K1 C4B 3.3157(16) 8_566 ?
K1 C4A 3.3982(18) . ?
K1 N9A 3.4582(17) . ?
K1 K1 3.86969(18) 1_565 ?
K1 H5 2.82(2) . ?
C8A N9A 1.320(2) . ?
C8A N7A 1.340(2) . ?
C8A H1 1.01(2) . ?
C4A N3A 1.359(2) . ?
C4A N9A 1.376(2) . ?
C4A C5A 1.378(2) . ?
C5A N7A 1.379(2) . ?
C5A C6A 1.413(2) . ?
C6A O1A 1.2704(19) . ?
C6A N1A 1.354(2) . ?
C6A K2 3.3296(17) 1_545 ?
C2A N3A 1.326(2) . ?
C2A N1A 1.348(2) . ?
C2A N2A 1.378(2) . ?
N7A H2 0.871(19) . ?
N2A H3 0.862(19) . ?
N2A H4 0.85(2) . ?
O1A K2 2.6264(12) . ?
O1A K2 2.6873(12) 1_545 ?
O2W H5 0.811(15) . ?
O2W H6 0.795(16) . ?
K2 O1B 2.6978(12) . ?
K2 O1B 2.7382(13) 1_545 ?
K2 O1B 2.7459(13) 7_566 ?
K2 O3W 2.9443(16) . ?
K2 C6B 3.4530(16) 1_545 ?
K2 K2 3.86968(17) 1_565 ?
K2 K2 3.86970(17) 1_545 ?
K2 K2 3.9809(8) 7_566 ?
K2 K2 4.1682(8) 7_556 ?
K2 H11 2.93(2) . ?
C8B N7B 1.335(2) . ?
C8B N9B 1.353(2) . ?
C8B H7 0.937(19) . ?
C4B N9B 1.359(2) . ?
C4B N3B 1.369(2) . ?
C4B C5B 1.389(2) . ?
C5B N7B 1.386(2) . ?
C5B C6B 1.408(2) . ?
C6B O1B 1.2489(18) . ?
C6B N1B 1.384(2) . ?
C2B N3B 1.3121(19) . ?
C2B N2B 1.349(2) . ?
C2B N1B 1.3728(19) . ?
N1B H8 0.840(18) . ?
N2B H9 0.815(19) . ?
N2B H10 0.89(2) . ?
O3W H11 0.945(12) . ?
O3W H12 0.933(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 0.811(15) 2.024(16) 2.8179(19) 166(2) . yes
N7A H2 O3W 0.871(19) 1.962(19) 2.8285(19) 172.6(19) . yes
O3W H11 N7B 0.945(12) 1.855(14) 2.7793(19) 165.4(19) . yes
N2A H3 N3B 0.862(19) 2.242(19) 3.044(2) 154.8(17) 8_556 yes
N1B H8 O1A 0.840(18) 2.155(19) 2.9893(18) 172.1(16) 7_566 yes
O3W H12 N7B 0.933(13) 2.034(15) 2.925(2) 159.1(17) 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 -178.91(16) . . . . ?
N9A C4A C5A N7A -0.2(2) . . . . ?
K1 C4A C5A N7A -99.97(18) . . . . ?
N3A C4A C5A C6A -0.5(3) . . . . ?
N9A C4A C5A C6A 178.23(16) . . . . ?
K1 C4A C5A C6A 78.4(2) . . . . ?
C4A C5A C6A O1A -177.53(16) . . . . ?
N7A C5A C6A O1A 0.3(3) . . . . ?
C4A C5A C6A N1A 2.5(2) . . . . ?
N7A C5A C6A N1A -179.62(18) . . . . ?
C4A C5A C6A K2 128.46(15) . . . 1_545 ?
N7A C5A C6A K2 -53.7(2) . . . 1_545 ?
N7A C8A N9A C4A -0.2(3) . . . . ?
N7A C8A N9A K1 84.6(2) . . . . ?
N3A C4A N9A C8A 178.96(18) . . . . ?
C5A C4A N9A C8A 0.2(2) . . . . ?
K1 C4A N9A C8A 139.42(15) . . . . ?
N3A C4A N9A K1 39.54(16) . . . . ?
C5A C4A N9A K1 -139.20(15) . . . . ?
N9A C8A N7A C5A 0.1(3) . . . . ?
C4A C5A N7A C8A 0.0(2) . . . . ?
C6A C5A N7A C8A -178.0(2) . . . . ?
N3A C2A N1A C6A 1.3(3) . . . . ?
N2A C2A N1A C6A -175.58(15) . . . . ?
O1A C6A N1A C2A 177.20(15) . . . . ?
C5A C6A N1A C2A -2.8(2) . . . . ?
K2 C6A N1A C2A -128.12(13) 1_545 . . . ?
N1A C2A N3A C4A 0.8(3) . . . . ?
N2A C2A N3A C4A 177.58(15) . . . . ?
N1A C2A N3A K1 -116.56(16) . . . . ?
N2A C2A N3A K1 60.18(19) . . . . ?
N1A C2A N3A K1 152.41(14) . . . 1_545 ?
N2A C2A N3A K1 -30.85(18) . . . 1_545 ?
N9A C4A N3A C2A -179.73(17) . . . . ?
C5A C4A N3A C2A -1.2(2) . . . . ?
K1 C4A N3A C2A -131.71(15) . . . . ?
N9A C4A N3A K1 -48.02(19) . . . . ?
C5A C4A N3A K1 130.55(16) . . . . ?
N9A C4A N3A K1 32.9(2) . . . 1_545 ?
C5A C4A N3A K1 -148.53(14) . . . 1_545 ?
K1 C4A N3A K1 80.92(9) . . . 1_545 ?
N1A C6A O1A K2 -143.31(14) . . . . ?
C5A C6A O1A K2 36.7(3) . . . . ?
K2 C6A O1A K2 123.94(17) 1_545 . . . ?
N1A C6A O1A K2 92.75(15) . . . 1_545 ?
C5A C6A O1A K2 -87.19(17) . . . 1_545 ?
N9B C4B C5B N7B -1.23(18) . . . . ?
N3B C4B C5B N7B 178.01(15) . . . . ?
K1 C4B C5B N7B 74.1(4) 8_465 . . . ?
N9B C4B C5B C6B -179.38(15) . . . . ?
N3B C4B C5B C6B -0.1(2) . . . . ?
K1 C4B C5B C6B -104.1(3) 8_465 . . . ?
N7B C5B C6B O1B 0.9(3) . . . . ?
C4B C5B C6B O1B 178.57(16) . . . . ?
N7B C5B C6B N1B -178.49(16) . . . . ?
C4B C5B C6B N1B -0.8(2) . . . . ?
N7B C5B C6B K2 -49.8(2) . . . 1_565 ?
C4B C5B C6B K2 127.87(13) . . . 1_565 ?
N9B C8B N7B C5B -0.5(2) . . . . ?
C4B C5B N7B C8B 1.01(18) . . . . ?
C6B C5B N7B C8B 178.89(17) . . . . ?
N7B C8B N9B C4B -0.2(2) . . . . ?
N7B C8B N9B K1 -116.8(2) . . . 8_465 ?
N7B C8B N9B K1 126.06(14) . . . 8_455 ?
N3B C4B N9B C8B -178.39(16) . . . . ?
C5B C4B N9B C8B 0.86(18) . . . . ?
K1 C4B N9B C8B -158.36(13) 8_465 . . . ?
N3B C4B N9B K1 -20.03(16) . . . 8_465 ?
C5B C4B N9B K1 159.22(12) . . . 8_465 ?
N3B C4B N9B K1 55.81(18) . . . 8_455 ?
C5B C4B N9B K1 -124.94(11) . . . 8_455 ?
K1 C4B N9B K1 75.84(6) 8_465 . . 8_455 ?
N2B C2B N3B C4B 177.93(14) . . . . ?
N1B C2B N3B C4B 0.5(2) . . . . ?
N2B C2B N3B K1 -41.5(2) . . . 8_465 ?
N1B C2B N3B K1 141.01(14) . . . 8_465 ?
N9B C4B N3B C2B 179.49(15) . . . . ?
C5B C4B N3B C2B 0.4(2) . . . . ?
K1 C4B N3B C2B 158.51(14) 8_465 . . . ?
N9B C4B N3B K1 20.98(16) . . . 8_465 ?
C5B C4B N3B K1 -158.15(15) . . . 8_465 ?
N3B C2B N1B C6B -1.6(2) . . . . ?
N2B C2B N1B C6B -179.17(15) . . . . ?
O1B C6B N1B C2B -177.79(15) . . . . ?
C5B C6B N1B C2B 1.6(2) . . . . ?
K2 C6B N1B C2B -126.48(13) 1_565 . . . ?
N1B C6B O1B K2 -156.01(11) . . . . ?
C5B C6B O1B K2 24.7(2) . . . . ?
K2 C6B O1B K2 109.12(12) 1_565 . . . ?
N1B C6B O1B K2 94.87(15) . . . 1_565 ?
C5B C6B O1B K2 -84.46(18) . . . 1_565 ?
N1B C6B O1B K2 -28.9(2) . . . 7_566 ?
C5B C6B O1B K2 151.74(13) . . . 7_566 ?
K2 C6B O1B K2 -123.80(14) 1_565 . . 7_566 ?

_cod_database_fobs_code 2108860
