#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/05/2100598.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_2100598
loop_
_publ_author_name
'G. S. Nichol'
'W. Clegg'
'M. J. Gutmann'
'D. M. Tooke'
_publ_section_title
;
 Stoichiometry-dependent structures: an X-ray and neutron
 single-crystal diffraction study of the effect of reaction
 stoichiometry on the crystalline products formed in the
 potassium--cyanurate system
;
_journal_coeditor_code           BS5033
_journal_date_accepted           2006-06-29
_journal_date_recd_electronic    2006-03-31
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              798
_journal_page_last               807
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106025171
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C12 D17 K3 N12 O16'
_chemical_formula_sum            'C12 D17 K3 N12 O16'
_chemical_formula_weight         719.71
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.520(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8143(15)
_cell_length_b                   16.3214(19)
_cell_length_c                   11.8498(14)
_cell_measurement_reflns_used    7146
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.5
_cell_volume                     2457.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10491
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0557P)²+1.2767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                2425
_reflns_number_total             2926
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bs5033.cif
_cod_data_source_block           3_Xray
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2100598
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
K K1 0.57585(4) 0.5000 0.87603(4) 0.01848(14) Uani d S 1
K K2 0.28021(4) 0.5000 0.65303(5) 0.02235(15) Uani d S 1
K K3 0.03827(4) 0.5000 0.34925(5) 0.02167(14) Uani d S 1
O O1 0.36192(9) 0.34845(7) 0.60425(9) 0.0162(3) Uani d . 1
O O2 0.38952(9) 0.10816(7) 0.41946(9) 0.0170(3) Uani d . 1
O O3 0.37484(10) 0.34798(7) 0.22327(9) 0.0181(3) Uani d . 1
O O4 0.11489(10) 0.34507(7) 0.27492(9) 0.0187(3) Uani d . 1
O O5 0.10581(10) 0.10292(7) 0.08414(9) 0.0197(3) Uani d . 1
O O6 0.14092(11) 0.34212(8) -0.10245(9) 0.0224(3) Uani d . 1
O O7 0.79380(16) 0.5000 0.86355(17) 0.0213(4) Uani d S 1
D D7 0.8155(18) 0.5334(13) 0.8793(18) 0.026 Uiso d . 1
O O8 0.49315(15) 0.5000 0.64870(16) 0.0215(4) Uani d S 1
D D8 0.5180(16) 0.5384(12) 0.6209(17) 0.026 Uiso d . 1
O O9 -0.13646(18) 0.5000 0.18744(15) 0.0290(5) Uani d S 1
D D9 -0.1413(18) 0.5385(13) 0.1479(18) 0.035 Uiso d . 1
O O10 0.24823(14) 0.5000 0.37824(16) 0.0203(4) Uani d S 1
D D10 0.2829(17) 0.4618(12) 0.3935(17) 0.024 Uiso d . 1
N N1 0.37629(10) 0.22902(8) 0.51198(11) 0.0124(3) Uani d . 1
D D1N 0.3771(15) 0.2066(12) 0.5762(17) 0.015 Uiso d . 1
N N2 0.37868(11) 0.22837(9) 0.31979(11) 0.0146(3) Uani d . 1
D D2N 0.3774(15) 0.2035(13) 0.2561(18) 0.018 Uiso d . 1
N N3 0.37088(11) 0.35545(8) 0.41406(10) 0.0135(3) Uani d . 1
N N4 0.11454(11) 0.22362(8) 0.18226(11) 0.0145(3) Uani d . 1
D D4N 0.1159(15) 0.2005(12) 0.2479(18) 0.017 Uiso d . 1
N N5 0.12358(11) 0.22276(9) -0.01043(11) 0.0145(3) Uani d . 1
D D5N 0.1220(15) 0.2002(13) -0.0720(17) 0.017 Uiso d . 1
N N6 0.12729(12) 0.34764(9) 0.08610(11) 0.0169(3) Uani d . 1
D D6N 0.142(3) 0.395(3) 0.093(3) 0.020 Uiso d P 0.50
C C1 0.36941(12) 0.31380(10) 0.51209(12) 0.0115(3) Uani d . 1
C C2 0.38181(12) 0.18288(10) 0.41726(12) 0.0122(3) Uani d . 1
C C3 0.37456(12) 0.31315(10) 0.31680(12) 0.0129(3) Uani d . 1
C C4 0.11879(13) 0.30779(10) 0.18513(13) 0.0145(3) Uani d . 1
C C5 0.11459(12) 0.17721(10) 0.08533(13) 0.0142(3) Uani d . 1
C C6 0.13108(13) 0.30684(10) -0.01222(12) 0.0147(3) Uani d . 1
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'
D D 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O3 K1 O3 2_656 5_666 120.91(5)
O3 K1 O5 2_656 7_556 78.07(3)
O3 K1 O5 5_666 7_556 141.37(4)
O3 K1 O5 2_656 4_556 141.37(4)
O3 K1 O5 5_666 4_556 78.07(3)
O3 K1 O5 2_656 8_556 80.72(3)
O3 K1 O5 5_666 8_556 145.48(4)
O3 K1 O5 2_656 3_556 145.48(4)
O3 K1 O5 5_666 3_556 80.72(3)
O3 K1 O7 2_656 . 72.76(3)
O3 K1 O7 5_666 . 72.76(3)
O3 K1 O8 2_656 . 71.04(3)
O3 K1 O8 5_666 . 71.04(3)
O5 K1 O5 7_556 4_556 69.20(5)
O5 K1 O5 7_556 8_556 64.20(5)
O5 K1 O5 4_556 8_556 101.99(3)
O5 K1 O5 7_556 3_556 101.99(3)
O5 K1 O5 4_556 3_556 64.20(5)
O5 K1 O5 8_556 3_556 68.97(5)
O5 K1 O7 7_556 . 144.58(3)
O5 K1 O7 4_556 . 144.58(3)
O5 K1 O7 8_556 . 91.28(4)
O5 K1 O7 3_556 . 91.28(4)
O5 K1 O8 7_556 . 86.91(4)
O5 K1 O8 4_556 . 86.91(4)
O5 K1 O8 8_556 . 143.31(3)
O5 K1 O8 3_556 . 143.31(3)
O7 K1 O8 . . 101.85(6)
O1 K2 O1 . 6_565 125.99(5)
O1 K2 O2 . 7_556 71.25(4)
O1 K2 O2 6_565 7_556 141.64(4)
O1 K2 O2 . 4_556 141.65(4)
O1 K2 O2 6_565 4_556 71.25(4)
O1 K2 O8 . . 65.91(3)
O1 K2 O8 6_565 . 65.91(3)
O1 K2 O9 . 5_566 116.03(3)
O1 K2 O9 6_565 5_566 116.03(3)
O1 K2 O10 . . 77.97(3)
O1 K2 O10 6_565 . 77.97(3)
O2 K2 O2 7_556 4_556 76.70(5)
O2 K2 O8 7_556 . 135.99(3)
O2 K2 O8 4_556 . 135.99(3)
O2 K2 O9 7_556 5_566 70.13(4)
O2 K2 O9 4_556 5_566 70.13(4)
O2 K2 O10 7_556 . 72.81(3)
O2 K2 O10 4_556 . 72.81(3)
O8 K2 O9 . 5_566 139.17(6)
O8 K2 O10 . . 88.65(5)
O9 K2 O10 5_566 . 132.18(6)
O2 K3 O2 8_455 3_455 78.07(5)
O2 K3 O2 8_455 7_556 62.79(4)
O2 K3 O2 3_455 7_556 102.64(3)
O2 K3 O2 8_455 4_556 102.64(3)
O2 K3 O2 3_455 4_556 62.79(4)
O2 K3 O2 7_556 4_556 64.91(4)
O2 K3 O4 8_455 6_565 155.84(4)
O2 K3 O4 3_455 6_565 79.10(3)
O2 K3 O4 8_455 . 79.10(3)
O2 K3 O4 3_455 . 155.84(4)
O2 K3 O4 7_556 6_565 130.80(4)
O2 K3 O4 7_556 . 73.43(3)
O2 K3 O4 4_556 6_565 73.43(3)
O2 K3 O4 4_556 . 130.80(4)
O2 K3 O9 8_455 . 71.56(4)
O2 K3 O9 3_455 . 71.56(4)
O2 K3 O9 7_556 . 134.06(4)
O2 K3 O9 4_556 . 134.06(4)
O2 K3 O10 8_455 . 132.49(3)
O2 K3 O10 3_455 . 132.49(3)
O2 K3 O10 7_556 . 73.96(4)
O2 K3 O10 4_556 . 73.96(4)
O4 K3 O4 . 6_565 121.98(5)
O4 K3 O9 . . 93.76(3)
O4 K3 O9 6_565 . 93.76(3)
O4 K3 O10 . . 70.26(3)
O4 K3 O10 6_565 . 70.26(3)
O9 K3 O10 . . 143.62(6)
K2 O1 C1 . . 131.46(10)
K2 O2 K3 7_556 3_545 92.43(4)
K2 O2 K3 7_556 7_556 92.24(3)
K2 O2 C2 7_556 . 123.75(10)
K3 O2 K3 3_545 7_556 77.36(3)
K3 O2 C2 3_545 . 132.66(10)
K3 O2 C2 7_556 . 124.45(9)
K1 O3 C3 5_666 . 142.22(10)
K3 O4 C4 . . 138.47(11)
K1 O5 K1 7_556 3_444 78.01(3)
K1 O5 C5 7_556 . 129.57(11)
K1 O5 C5 3_444 . 125.11(10)
K1 O7 D7 . . 113(2)
K1 O8 K2 . . 103.77(6)
K1 O8 D8 . . 106.4(15)
K2 O8 D8 . . 117.5(15)
K2 O9 K3 5_566 . 94.39(6)
K2 O9 D9 5_566 . 113.4(17)
K3 O9 D9 . . 114.3(17)
K2 O10 K3 . . 97.04(6)
K2 O10 D10 . . 76.8(15)
K3 O10 D10 . . 124.7(16)
D1N N1 C1 . . 115.2(14)
D1N N1 C2 . . 120.5(14)
C1 N1 C2 . . 124.28(13)
D2N N2 C2 . . 118.8(14)
D2N N2 C3 . . 117.1(14)
C2 N2 C3 . . 124.06(13)
C1 N3 C3 . . 118.94(14)
D4N N4 C4 . . 114.8(13)
D4N N4 C5 . . 120.6(13)
C4 N4 C5 . . 124.50(13)
D5N N5 C5 . . 120.0(14)
D5N N5 C6 . . 115.5(14)
C5 N5 C6 . . 124.47(13)
D6N N6 C4 . . 115(3)
D6N N6 C6 . . 122(3)
C4 N6 C6 . . 121.74(15)
O1 C1 N1 . . 117.81(13)
O1 C1 N3 . . 122.57(14)
N1 C1 N3 . . 119.62(13)
O2 C2 N1 . . 123.14(14)
O2 C2 N2 . . 123.49(14)
N1 C2 N2 . . 113.37(14)
O3 C3 N2 . . 118.29(14)
O3 C3 N3 . . 122.05(15)
N2 C3 N3 . . 119.65(13)
O4 C4 N4 . . 120.58(14)
O4 C4 N6 . . 121.76(15)
N4 C4 N6 . . 117.66(14)
O5 C5 N4 . . 123.22(14)
O5 C5 N5 . . 123.15(14)
N4 C5 N5 . . 113.62(14)
O6 C6 N5 . . 119.57(14)
O6 C6 N6 . . 122.48(15)
N5 C6 N6 . . 117.96(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
K1 O3 2_656 2.8520(12)
K1 O3 5_666 2.8520(12)
K1 O5 7_556 2.9583(13)
K1 O5 4_556 2.9583(13)
K1 O5 8_556 2.9669(12)
K1 O5 3_556 2.9669(12)
K1 O7 . 2.816(2)
K1 O8 . 2.7627(19)
K2 O1 . 2.7761(12)
K2 O1 6_565 2.7762(12)
K2 O2 7_556 2.8453(13)
K2 O2 4_556 2.8453(13)
K2 O8 . 2.736(2)
K2 O9 5_566 2.807(2)
K2 O10 . 3.228(2)
K3 O2 8_455 2.8030(12)
K3 O2 3_455 2.8030(12)
K3 O2 7_556 3.2895(12)
K3 O2 4_556 3.2895(12)
K3 O4 . 2.8914(12)
K3 O4 6_565 2.8914(12)
K3 O9 . 2.751(2)
K3 O10 . 2.6674(19)
O1 C1 . 1.2446(18)
O2 K2 7_556 2.8453(13)
O2 K3 3_545 2.8030(12)
O2 K3 7_556 3.2895(12)
O2 C2 . 1.224(2)
O3 K1 5_666 2.8521(12)
O3 C3 . 1.2461(18)
O4 C4 . 1.2323(19)
O5 K1 7_556 2.9582(13)
O5 K1 3_444 2.9669(12)
O5 C5 . 1.218(2)
O6 C6 . 1.2353(19)
O7 D7 . 0.63(2)
O8 D8 . 0.794(19)
O9 K2 5_566 2.807(2)
O9 D9 . 0.78(2)
O10 D10 . 0.773(19)
N1 D1N . 0.84(2)
N1 C1 . 1.387(2)
N1 C2 . 1.3611(19)
N2 D2N . 0.85(2)
N2 C2 . 1.369(2)
N2 C3 . 1.385(2)
N3 C1 . 1.3482(19)
N3 C3 . 1.3496(19)
N4 D4N . 0.86(2)
N4 C4 . 1.375(2)
N4 C5 . 1.376(2)
N5 D5N . 0.81(2)
N5 C5 . 1.374(2)
N5 C6 . 1.376(2)
N6 D6N . 0.80(4)
N6 C4 . 1.359(2)
N6 C6 . 1.348(2)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O7 D7 N6 5_666 0.63(2) 2.10(2) 2.7211(17) 172(3)
O8 D8 N3 5_666 0.794(19) 2.314(19) 3.0812(18) 163(2)
O10 D10 N3 . 0.773(19) 2.07(2) 2.8358(17) 173(2)
O9 D9 O6 5_565 0.78(2) 2.02(2) 2.7646(14) 159(2)
N2 D2N O6 7 0.85(2) 1.95(2) 2.8019(18) 171.9(19)
N1 D1N O4 7_556 0.84(2) 1.95(2) 2.7889(18) 177.7(19)
N5 D5N O3 7 0.81(2) 1.96(2) 2.7763(18) 176(2)
N4 D4N O1 7_556 0.86(2) 1.91(2) 2.7704(17) 172.6(19)
N6 D6N O7 5_666 0.80(4) 1.94(4) 2.7211(17) 166(4)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 K2 O1 C1 6_565 . -66.54(16)
O2 K2 O1 C1 7_556 . 74.45(13)
O2 K2 O1 C1 4_556 . 39.59(16)
O8 K2 O1 C1 . . -95.21(14)
O9 K2 O1 C1 5_566 . 130.03(14)
O10 K2 O1 C1 . . -1.26(13)
O2 K3 O4 C4 8_455 . 107.23(16)
O2 K3 O4 C4 3_455 . 87.92(18)
O2 K3 O4 C4 7_556 . 171.86(17)
O2 K3 O4 C4 4_556 . -155.41(15)
O4 K3 O4 C4 6_565 . -59.98(18)
O9 K3 O4 C4 . . 36.82(17)
O10 K3 O4 C4 . . -109.65(17)
O1 K2 O8 K1 . . -102.58(3)
O1 K2 O8 K1 6_565 . 102.58(3)
O2 K2 O8 K1 7_556 . -116.75(5)
O2 K2 O8 K1 4_556 . 116.75(5)
O9 K2 O8 K1 5_566 . 0.0
O10 K2 O8 K1 . . 180.0
O3 K1 O8 K2 2_656 . 113.10(3)
O3 K1 O8 K2 5_666 . -113.10(3)
O5 K1 O8 K2 7_556 . 34.66(2)
O5 K1 O8 K2 4_556 . -34.66(2)
O5 K1 O8 K2 8_556 . 71.36(7)
O5 K1 O8 K2 3_556 . -71.36(7)
O7 K1 O8 K2 . . 180.0
O2 K3 O9 K2 8_455 5_566 41.60(3)
O2 K3 O9 K2 3_455 5_566 -41.60(3)
O2 K3 O9 K2 7_556 5_566 48.31(4)
O2 K3 O9 K2 4_556 5_566 -48.31(4)
O4 K3 O9 K2 6_565 5_566 -118.79(3)
O4 K3 O9 K2 . 5_566 118.79(3)
O10 K3 O9 K2 . 5_566 180.0
O2 K3 O10 K2 8_455 . -58.66(5)
O2 K3 O10 K2 3_455 . 58.66(5)
O2 K3 O10 K2 7_556 . -33.95(2)
O2 K3 O10 K2 4_556 . 33.95(2)
O4 K3 O10 K2 . . -111.70(3)
O4 K3 O10 K2 6_565 . 111.70(3)
O9 K3 O10 K2 . . 180.0
O1 K2 O10 K3 . . 114.36(3)
O1 K2 O10 K3 6_565 . -114.36(3)
O2 K2 O10 K3 7_556 . 40.50(3)
O2 K2 O10 K3 4_556 . -40.50(3)
O8 K2 O10 K3 . . 180.0
O9 K2 O10 K3 5_566 . 0.0
K2 O1 C1 N1 . . -156.14(10)
K2 O1 C1 N3 . . 23.8(2)
C3 N3 C1 O1 . . -177.13(14)
C3 N3 C1 N1 . . 2.8(2)
C2 N1 C1 O1 . . 178.06(14)
C2 N1 C1 N3 . . -1.9(2)
K2 O2 C2 N1 7_556 . 103.99(15)
K2 O2 C2 N2 7_556 . -76.52(18)
K3 O2 C2 N1 3_545 . -122.79(14)
K3 O2 C2 N1 7_556 . -17.0(2)
K3 O2 C2 N2 3_545 . 56.7(2)
K3 O2 C2 N2 7_556 . 162.45(11)
C1 N1 C2 O2 . . 178.80(15)
C1 N1 C2 N2 . . -0.7(2)
C3 N2 C2 O2 . . -177.08(15)
C3 N2 C2 N1 . . 2.5(2)
K1 O3 C3 N2 5_666 . -156.67(12)
K1 O3 C3 N3 5_666 . 23.0(3)
C1 N3 C3 O3 . . 179.14(15)
C1 N3 C3 N2 . . -1.2(2)
C2 N2 C3 O3 . . 178.10(15)
C2 N2 C3 N3 . . -1.6(2)
K3 O4 C4 N4 . . -148.45(12)
K3 O4 C4 N6 . . 31.5(3)
C6 N6 C4 O4 . . -179.70(16)
C6 N6 C4 N4 . . 0.3(2)
C5 N4 C4 O4 . . 177.57(15)
C5 N4 C4 N6 . . -2.4(2)
K1 O5 C5 N4 7_556 . 66.6(2)
K1 O5 C5 N4 3_444 . 171.19(11)
K1 O5 C5 N5 7_556 . -112.16(15)
K1 O5 C5 N5 3_444 . -7.6(2)
C6 N5 C5 O5 . . 178.37(16)
C6 N5 C5 N4 . . -0.5(2)
C4 N4 C5 O5 . . -176.44(16)
C4 N4 C5 N5 . . 2.4(2)
C4 N6 C6 O6 . . -178.51(16)
C4 N6 C6 N5 . . 1.5(2)
C5 N5 C6 O6 . . 178.63(15)
C5 N5 C6 N6 . . -1.4(2)
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1 PubChem 139063093
