#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/05/2100596.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_2100596
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         'C3 H4 K N3 O4'
_chemical_formula_sum            'C3 H4 K N3 O4'
_chemical_formula_weight         185.19
_chemical_name_systematic
;
 ?
;
_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                 103.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.037(2)
_cell_length_b                   16.419(3)
_cell_length_c                   7.1497(14)
_cell_measurement_reflns_used    5462
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     1258.9(4)
_computing_cell_refinement       EvalCCD
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        EvalCCD
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'φ and 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  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10612
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         4.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 2003'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.932
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1091P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                982
_reflns_number_total             1216
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bs5033.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2100596
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 0.07998(8) 0.0000 0.25778(12) 0.0248(4) Uani d S 1
K K2 0.42367(8) 0.0000 0.25455(12) 0.0230(4) Uani d S 1
O O1 0.0000 0.12659(15) 0.0000 0.0269(7) Uani d S 1
O O2 0.19766(18) 0.36493(11) 0.1904(3) 0.0253(6) Uani d . 1
O O3 0.30627(18) 0.15675(12) 0.2989(3) 0.0273(6) Uani d . 1
O O4 0.5000 0.39576(16) 0.5000 0.0260(7) Uani d S 1
O O5 0.3059(3) 0.0000 0.5514(5) 0.0269(7) Uani d S 1
H H5 0.295(3) 0.0334(18) 0.616(4) 0.032 Uiso d . 1
O O6 0.1953(3) 0.0000 -0.0351(5) 0.0274(8) Uani d S 1
H H6 0.220(3) 0.0300(19) -0.087(5) 0.033 Uiso d . 1
N N1 0.0995(2) 0.24638(15) 0.0967(3) 0.0217(6) Uani d . 1
H H1N 0.164(3) 0.217(2) 0.149(4) 0.026 Uiso d . 1
N N2 0.0000 0.37320(19) 0.0000 0.0211(8) Uani d S 1
N N3 0.5000 0.14879(19) 0.5000 0.0214(8) Uani d S 1
N N4 0.4011(2) 0.27577(15) 0.4039(3) 0.0230(6) Uani d . 1
H H4N 0.336(3) 0.305(2) 0.344(4) 0.028 Uiso d . 1
C C1 0.0000 0.2008(2) 0.0000 0.0224(9) Uani d S 1
C C2 0.1003(3) 0.33052(17) 0.0964(4) 0.0217(7) Uani d . 1
C C3 0.4005(3) 0.19107(17) 0.3995(4) 0.0218(7) Uani d . 1
C C4 0.5000 0.3210(2) 0.5000 0.0207(9) Uani d S 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 K1 O1 . 5 96.79(8)
O1 K1 O4 5 7_556 142.27(4)
O1 K1 O4 5 3_445 81.49(5)
O1 K1 O4 . 7_556 81.49(5)
O1 K1 O4 . 3_445 142.27(4)
O1 K1 O5 . . 124.94(5)
O1 K1 O5 5 . 124.94(5)
O1 K1 O6 . . 67.62(5)
O1 K1 O6 5 . 67.62(5)
O1 K1 O6 5 5 62.44(5)
O1 K1 O6 . 5 62.44(5)
O4 K1 O4 7_556 3_445 77.78(9)
O4 K1 O5 7_556 . 83.72(6)
O4 K1 O5 3_445 . 83.72(6)
O4 K1 O6 7_556 . 140.98(5)
O4 K1 O6 3_445 . 140.98(5)
O4 K1 O6 7_556 5 84.27(6)
O4 K1 O6 3_445 5 84.27(6)
O5 K1 O6 . . 94.61(10)
O5 K1 O6 . 5 164.56(12)
O6 K1 O6 . 5 100.84(9)
O3 K2 O3 . 6 122.74(8)
O3 K2 O5 . . 67.25(5)
O3 K2 O5 6 . 67.25(5)
O3 K2 O5 6 5_656 111.67(5)
O3 K2 O5 . 5_656 111.67(5)
O3 K2 O6 . . 75.05(5)
O3 K2 O6 6 . 75.05(5)
O3 K2 N2 6 3_545 69.68(6)
O3 K2 N2 . 3_545 149.94(6)
O3 K2 N2 6 7 149.94(6)
O3 K2 N2 . 7 69.68(6)
O3 K2 N3 . . 45.12(5)
O3 K2 N3 6 5_656 45.12(5)
O3 K2 N3 . 5_656 135.99(6)
O3 K2 N3 6 . 136.00(6)
O5 K2 O5 . 5_656 104.23(9)
O5 K2 O6 . . 93.61(10)
O5 K2 O6 5_656 . 162.16(12)
O5 K2 N2 . 3_545 136.04(5)
O5 K2 N2 5_656 3_545 83.62(6)
O5 K2 N2 . 7 136.04(5)
O5 K2 N2 5_656 7 83.62(6)
O5 K2 N3 . . 70.53(4)
O5 K2 N3 . 5_656 70.53(4)
O5 K2 N3 5_656 5_656 67.48(4)
O5 K2 N3 5_656 . 67.48(4)
O6 K2 N2 . 3_545 83.51(6)
O6 K2 N2 . 7 83.51(6)
O6 K2 N3 . . 119.98(4)
O6 K2 N3 . 5_656 119.98(4)
N2 K2 N2 3_545 7 87.39(9)
N2 K2 N3 3_545 5_656 73.24(5)
N2 K2 N3 3_545 . 146.43(4)
N2 K2 N3 7 5_656 146.43(4)
N2 K2 N3 7 . 73.24(5)
N3 K2 N3 . 5_656 108.53(8)
K1 O1 K1 . 5 83.21(8)
K1 O1 C1 . . 138.40(4)
K1 O1 C1 5 . 138.40(4)
K2 O3 C3 . . 97.41(17)
K1 O4 K1 7_556 3 102.21(9)
K1 O4 C4 7_556 . 128.89(5)
K1 O4 C4 3 . 128.89(5)
K1 O5 K2 . . 85.53(10)
K1 O5 K2 . 5_656 161.30(14)
K1 O5 H5 . . 102(2)
K2 O5 K2 . 5_656 75.77(9)
K2 O5 H5 . . 131(3)
K2 O5 H5 5_656 . 90(3)
K1 O6 K1 . 5 79.16(9)
K1 O6 K2 . . 86.25(11)
K1 O6 K2 5 . 165.41(14)
K1 O6 H6 . . 136(3)
K1 O6 H6 5 . 100(3)
K2 O6 H6 . . 90(3)
H1N N1 C1 . . 113(2)
H1N N1 C2 . . 124(2)
C1 N1 C2 . . 123.3(3)
K2 N2 K2 3_455 7 92.60(9)
K2 N2 C2 3_455 . 111.24(14)
K2 N2 C2 3_455 2 110.69(14)
K2 N2 C2 7 . 110.69(14)
K2 N2 C2 7 2 111.23(14)
C2 N2 C2 . 2 117.6(3)
K2 N3 K2 . 5_656 71.47(8)
K2 N3 C3 . . 91.53(14)
K2 N3 C3 5_656 2_656 91.53(14)
K2 N3 C3 5_656 . 143.74(16)
K2 N3 C3 . 2_656 143.74(16)
C3 N3 C3 . 2_656 118.3(3)
H4N N4 C3 . . 122(2)
H4N N4 C4 . . 114(2)
C3 N4 C4 . . 123.7(3)
O1 C1 N1 . . 123.05(18)
O1 C1 N1 . 2 123.05(18)
N1 C1 N1 . 2 113.9(4)
O2 C2 N1 . . 116.9(3)
O2 C2 N2 . . 122.1(3)
N1 C2 N2 . . 120.9(3)
K2 C3 O3 . . 60.75(14)
K2 C3 N3 . . 64.53(15)
K2 C3 N4 . . 161.45(19)
O3 C3 N3 . . 122.3(3)
O3 C3 N4 . . 117.5(3)
N3 C3 N4 . . 120.2(3)
O4 C4 N4 . . 122.97(18)
O4 C4 N4 . 2_656 122.98(18)
N4 C4 N4 . 2_656 114.0(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
K1 O1 . 2.780(2)
K1 O1 5 2.780(2)
K1 O4 7_556 2.7260(18)
K1 O4 3_445 2.7260(18)
K1 O5 . 2.855(4)
K1 O6 . 2.696(4)
K1 O6 5 3.079(4)
K2 O3 . 2.932(2)
K2 O3 6 2.932(2)
K2 O5 . 2.738(3)
K2 O5 5_656 2.979(4)
K2 O6 . 2.859(4)
K2 N2 3_545 3.014(2)
K2 N2 7 3.014(2)
K2 N3 . 3.010(3)
K2 N3 5_656 3.010(3)
O1 K1 5 2.780(2)
O1 C1 . 1.218(5)
O2 C2 . 1.258(4)
O3 C3 . 1.250(3)
O4 K1 7_556 2.7260(18)
O4 K1 3 2.7260(18)
O4 C4 . 1.228(5)
O5 K2 5_656 2.979(4)
O5 H5 . 0.74(3)
O6 K1 5 3.079(4)
O6 H6 . 0.71(3)
N1 H1N . 0.87(3)
N1 C1 . 1.374(3)
N1 C2 . 1.382(4)
N2 K2 3_455 3.014(2)
N2 K2 7 3.014(2)
N2 C2 . 1.353(3)
N2 C2 2 1.353(3)
N3 K2 5_656 3.010(3)
N3 C3 . 1.353(3)
N3 C3 2_656 1.353(3)
N4 H4N . 0.88(3)
N4 C3 . 1.391(4)
N4 C4 . 1.364(3)
C1 N1 2 1.374(3)
C4 N4 2_656 1.364(3)
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
O5 H5 O2 7_556 0.74(3) 2.16(3) 2.892(3) 169(4)
O6 H6 O2 7 0.71(3) 2.16(3) 2.858(3) 168(3)
N1 H1N O3 . 0.87(3) 1.95(3) 2.811(3) 172(3)
N4 H4N O2 . 0.88(3) 1.93(3) 2.809(3) 175(3)
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 K1 O1 K1 5 5 0.0
O1 K1 O1 C1 5 . 180.0
O4 K1 O1 K1 7_556 5 -141.96(4)
O4 K1 O1 K1 3_445 5 -84.85(9)
O4 K1 O1 C1 7_556 . 38.04(4)
O4 K1 O1 C1 3_445 . 95.15(9)
O5 K1 O1 K1 . 5 141.90(10)
O5 K1 O1 C1 . . -38.10(10)
O6 K1 O1 K1 . 5 62.37(7)
O6 K1 O1 K1 5 5 -54.01(7)
O6 K1 O1 C1 . . -117.63(7)
O6 K1 O1 C1 5 . 125.99(7)
O3 K2 O3 C3 6 . 135.28(15)
O5 K2 O3 C3 . . 95.47(18)
O5 K2 O3 C3 5_656 . -1.43(19)
O6 K2 O3 C3 . . -164.00(18)
N2 K2 O3 C3 3_545 . -118.05(18)
N2 K2 O3 C3 7 . -75.49(16)
N3 K2 O3 C3 . . 10.77(15)
N3 K2 O3 C3 5_656 . 78.09(18)
O3 K2 O5 K1 . . 72.13(5)
O3 K2 O5 K1 6 . -72.13(5)
O3 K2 O5 K2 6 5_656 107.87(5)
O3 K2 O5 K2 . 5_656 -107.87(5)
O5 K2 O5 K1 5_656 . 180.0
O5 K2 O5 K2 5_656 5_656 0.0
O6 K2 O5 K1 . . 0.0
O6 K2 O5 K2 . 5_656 180.0
N2 K2 O5 K1 3_545 . -84.39(8)
N2 K2 O5 K1 7 . 84.39(8)
N2 K2 O5 K2 3_545 5_656 95.61(8)
N2 K2 O5 K2 7 5_656 -95.61(8)
N3 K2 O5 K1 . . 120.58(4)
N3 K2 O5 K1 5_656 . -120.58(4)
N3 K2 O5 K2 5_656 5_656 59.42(4)
N3 K2 O5 K2 . 5_656 -59.42(4)
C3 K2 O5 K1 . . 95.20(6)
C3 K2 O5 K1 6 . -95.20(6)
C3 K2 O5 K2 6 5_656 84.80(6)
C3 K2 O5 K2 . 5_656 -84.80(6)
O1 K1 O5 K2 . . -65.81(6)
O1 K1 O5 K2 5 . 65.81(6)
O1 K1 O5 K2 5 5_656 65.81(6)
O1 K1 O5 K2 . 5_656 -65.81(6)
O4 K1 O5 K2 7_556 . -140.83(5)
O4 K1 O5 K2 3_445 . 140.83(5)
O4 K1 O5 K2 7_556 5_656 -140.83(5)
O4 K1 O5 K2 3_445 5_656 140.83(5)
O6 K1 O5 K2 . . 0.0
O6 K1 O5 K2 5 . 180.0
O6 K1 O5 K2 . 5_656 0.0
O6 K1 O5 K2 5 5_656 180.0
O1 K1 O6 K1 5 5 53.97(4)
O1 K1 O6 K1 . 5 -53.97(4)
O1 K1 O6 K2 . . 126.03(4)
O1 K1 O6 K2 5 . -126.03(4)
O4 K1 O6 K1 7_556 5 -94.29(10)
O4 K1 O6 K1 3_445 5 94.29(10)
O4 K1 O6 K2 7_556 . 85.71(10)
O4 K1 O6 K2 3_445 . -85.71(10)
O5 K1 O6 K1 . 5 180.0
O5 K1 O6 K2 . . 0.0
O6 K1 O6 K1 5 5 0.0
O6 K1 O6 K2 5 . 180.0
O3 K2 O6 K1 . . -65.30(5)
O3 K2 O6 K1 6 . 65.30(5)
O3 K2 O6 K1 6 5 65.30(5)
O3 K2 O6 K1 . 5 -65.30(5)
O5 K2 O6 K1 . . 0.0
O5 K2 O6 K1 5_656 . 180.0
O5 K2 O6 K1 . 5 0.0
O5 K2 O6 K1 5_656 5 180.0
N2 K2 O6 K1 3_545 . 135.95(5)
N2 K2 O6 K1 7 . -135.95(5)
N2 K2 O6 K1 3_545 5 135.95(5)
N2 K2 O6 K1 7 5 -135.95(5)
N3 K2 O6 K1 . . -69.57(5)
N3 K2 O6 K1 5_656 . 69.57(5)
N3 K2 O6 K1 5_656 5 69.57(5)
N3 K2 O6 K1 . 5 -69.57(5)
O3 K2 N3 K2 6 5_656 43.59(7)
O3 K2 N3 K2 . 5_656 137.46(7)
O3 K2 N3 C3 . . -9.86(13)
O3 K2 N3 C3 6 2_656 109.4(2)
O3 K2 N3 C3 . 2_656 -156.7(3)
O3 K2 N3 C3 6 . -103.73(15)
O5 K2 N3 K2 . 5_656 60.58(7)
O5 K2 N3 K2 5_656 5_656 -54.81(7)
O5 K2 N3 C3 . . -86.75(14)
O5 K2 N3 C3 . 2_656 126.4(3)
O5 K2 N3 C3 5_656 2_656 11.0(3)
O5 K2 N3 C3 5_656 . 157.86(15)
O6 K2 N3 K2 . 5_656 143.29(10)
O6 K2 N3 C3 . . -4.03(16)
O6 K2 N3 C3 . 2_656 -150.9(3)
N2 K2 N3 K2 3_545 5_656 -87.42(10)
N2 K2 N3 K2 7 5_656 -144.77(4)
N2 K2 N3 C3 3_545 2_656 -21.6(3)
N2 K2 N3 C3 7 2_656 -78.9(3)
N2 K2 N3 C3 3_545 . 125.25(15)
N2 K2 N3 C3 7 . 67.91(13)
N3 K2 N3 K2 5_656 5_656 0.0
N3 K2 N3 C3 5_656 2_656 65.8(3)
N3 K2 N3 C3 5_656 . -147.33(13)
K1 O1 C1 N1 . . 40.28(12)
K1 O1 C1 N1 5 . -139.72(12)
K1 O1 C1 N1 5 2 40.28(12)
K1 O1 C1 N1 . 2 -139.72(12)
C2 N1 C1 O1 . . 179.63(19)
C2 N1 C1 N1 . 2 -0.37(19)
K2 N2 C2 O2 3_455 . -50.7(3)
K2 N2 C2 O2 7 . 50.8(3)
K2 N2 C2 N1 3_455 . 128.8(2)
K2 N2 C2 N1 7 . -129.8(2)
C2 N2 C2 O2 2 . -179.8(3)
C2 N2 C2 N1 2 . -0.36(18)
C1 N1 C2 O2 . . -179.8(2)
C1 N1 C2 N2 . . 0.8(4)
K2 O3 C3 N3 . . -20.4(3)
K2 O3 C3 N4 . . 159.0(2)
K2 N3 C3 K2 5_656 . -59.9(2)
K2 N3 C3 O3 . . 19.7(3)
K2 N3 C3 O3 5_656 . -40.2(4)
K2 N3 C3 N4 . . -159.7(2)
K2 N3 C3 N4 5_656 . 140.4(2)
C3 N3 C3 K2 2_656 . 158.45(7)
C3 N3 C3 O3 2_656 . 178.1(3)
C3 N3 C3 N4 2_656 . -1.23(18)
C4 N4 C3 K2 . . -97.0(6)
C4 N4 C3 O3 . . -176.8(2)
C4 N4 C3 N3 . . 2.6(4)
K1 O4 C4 N4 7_556 . 88.16(12)
K1 O4 C4 N4 3 . -91.84(12)
K1 O4 C4 N4 7_556 2_656 -91.85(12)
K1 O4 C4 N4 3 2_656 88.16(12)
C3 N4 C4 O4 . . 178.71(19)
C3 N4 C4 N4 . 2_656 -1.29(19)
