#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/55/2205514.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_2205514
loop_
_publ_author_name
'Arulsamy, Navamoney'
'Bohle, D. Scott'
_publ_section_title
;
 Dipotassium ethane-1,1-diylbis(diazeniumdiolate) monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m764
_journal_page_last               m766
_journal_paper_doi               10.1107/S1600536805008822
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '2K +, C2 H4 N4 O4 -, H2 O'
_chemical_formula_moiety         '2K +, C2 H4 N4 O4 -, H2 O'
_chemical_formula_sum            'C2 H6 K2 N4 O5'
_chemical_formula_weight         244.31
_chemical_name_systematic
;
 Potassium ethane-1,1-bis(diazeniumdiolate) monohydrate
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                116.402(7)
_cell_angle_beta                 116.402(7)
_cell_angle_gamma                116.402(7)
_cell_formula_units_Z            6
_cell_length_a                   14.2510(12)
_cell_length_b                   14.2510(12)
_cell_length_c                   14.2510(12)
_cell_measurement_reflns_used    73
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      4.59
_cell_volume                     1391.0(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1996)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3377
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(SHELXS97; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0342P)²+0.3737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                2106
_reflns_number_total             2631
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk6000.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1390.9(8)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               2205514
_cod_database_fobs_code          2205514
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
loop_
_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
_atom_site_type_symbol
K1 0.90238(5) 0.30342(5) 0.69897(5) 0.03230(10) Uani d . 1 K
K2 0.58697(5) 0.20833(6) 0.68414(5) 0.04354(12) Uani d . 1 K
O1 0.61100(18) 0.1977(2) 0.49229(17) 0.0589(5) Uani d . 1 O
N1 0.47586(17) 0.06177(18) 0.32332(18) 0.0298(3) Uani d . 1 N
N2 0.46426(19) -0.03067(18) 0.22672(19) 0.0336(3) Uani d . 1 N
O2 0.60514(18) 0.02657(18) 0.31424(19) 0.0426(3) Uani d . 1 O
O3 0.24404(19) -0.15571(18) 0.26357(19) 0.0427(3) Uani d . 1 O
N3 0.26492(18) -0.04584(18) 0.28590(19) 0.0312(3) Uani d . 1 N
N4 0.2527(2) 0.0304(2) 0.3604(2) 0.0382(3) Uani d . 1 N
O4 0.21527(18) -0.01325(18) 0.41182(18) 0.0427(3) Uani d . 1 O
C1 0.3179(2) 0.0001(3) 0.2304(2) 0.0349(4) Uani d . 1 C
H1 0.227(3) -0.110(3) 0.102(3) 0.044(6) Uiso d . 1 H
C2 0.3512(4) 0.1357(4) 0.2684(4) 0.0658(7) Uani d . 1 C
H2A 0.3849 0.1587 0.2288 0.099 Uiso calc R 1 H
H2B 0.4433 0.2417 0.3920 0.099 Uiso calc R 1 H
H2C 0.2466 0.0930 0.2085 0.099 Uiso calc R 1 H
O1W 0.9071(2) 0.5121(2) 0.8896(2) 0.0536(4) Uani d . 1 O
H1A 0.925(4) 0.533(4) 0.848(4) 0.072(8) Uiso d . 1 H
H1B 1.001(5) 0.601(5) 0.994(5) 0.085(11) Uiso d . 1 H
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
_geom_angle_publ_flag
O2 K1 O3 3_655 4_656 146.27(4) ?
O2 K1 O1 3_655 . 114.12(5) ?
O3 K1 O1 4_656 . 83.60(5) ?
O2 K1 O4 3_655 4_656 91.75(4) ?
O3 K1 O4 4_656 4_656 54.72(4) ?
O1 K1 O4 . 4_656 108.37(7) ?
O2 K1 N2 3_655 2_656 74.23(4) ?
O3 K1 N2 4_656 2_656 93.11(5) ?
O1 K1 N2 . 2_656 168.73(4) ?
O4 K1 N2 4_656 2_656 78.00(7) ?
O2 K1 O4 3_655 6_666 84.14(4) ?
O3 K1 O4 4_656 6_666 129.55(4) ?
O1 K1 O4 . 6_666 70.51(6) ?
O4 K1 O4 4_656 6_666 174.69(4) ?
N2 K1 O4 2_656 6_666 104.01(7) ?
O2 K1 O1W 3_655 . 139.33(5) ?
O3 K1 O1W 4_656 . 73.71(5) ?
O1 K1 O1W . . 64.13(6) ?
O4 K1 O1W 4_656 . 128.36(4) ?
N2 K1 O1W 2_656 . 104.61(6) ?
O4 K1 O1W 6_666 . 56.20(4) ?
O2 K1 O2 3_655 . 71.83(3) ?
O3 K1 O2 4_656 . 102.26(6) ?
O1 K1 O2 . . 52.51(5) ?
O4 K1 O2 4_656 . 80.24(6) ?
N2 K1 O2 2_656 . 138.72(5) ?
O4 K1 O2 6_666 . 95.24(6) ?
O1W K1 O2 . . 116.41(5) ?
O2 K1 O2 3_655 2_656 68.50(3) ?
O3 K1 O2 4_656 2_656 110.95(4) ?
O1 K1 O2 . 2_656 149.84(4) ?
O4 K1 O2 4_656 2_656 101.45(6) ?
N2 K1 O2 2_656 2_656 23.99(4) ?
O4 K1 O2 6_666 2_656 80.21(5) ?
O1W K1 O2 . 2_656 93.82(6) ?
O2 K1 O2 . 2_656 140.33(4) ?
O2 K1 K2 3_655 6_666 57.94(3) ?
O3 K1 K2 4_656 6_666 140.74(4) ?
O1 K1 K2 . 6_666 58.81(4) ?
O4 K1 K2 4_656 6_666 123.54(4) ?
N2 K1 K2 2_656 6_666 125.95(3) ?
O4 K1 K2 6_666 6_666 51.29(4) ?
O1W K1 K2 . 6_666 97.03(4) ?
O2 K1 K2 . 6_666 47.03(3) ?
O2 K1 K2 2_656 6_666 107.63(3) ?
O2 K1 K1 3_655 2_545 54.55(4) ?
O3 K1 K1 4_656 2_545 97.83(4) ?
O1 K1 K1 . 2_545 93.78(6) ?
O4 K1 K1 4_656 2_545 49.11(3) ?
N2 K1 K1 2_656 2_545 97.35(6) ?
O4 K1 K1 6_666 2_545 125.58(3) ?
O1W K1 K1 . 2_545 156.75(4) ?
O2 K1 K1 . 2_545 43.10(4) ?
O2 K1 K1 2_656 2_545 109.42(6) ?
K2 K1 K1 6_666 2_545 75.609(18) ?
O2 K1 K1 3_655 3_655 50.12(4) ?
O3 K1 K1 4_656 3_655 150.08(4) ?
O1 K1 K1 . 3_655 113.84(5) ?
O4 K1 K1 4_656 3_655 131.65(3) ?
N2 K1 K1 2_656 3_655 64.91(5) ?
O4 K1 K1 6_666 3_655 47.01(3) ?
O1W K1 K1 . 3_655 91.69(5) ?
O2 K1 K1 . 3_655 107.64(6) ?
O2 K1 K1 2_656 3_655 42.75(4) ?
K2 K1 K1 6_666 3_655 65.54(4) ?
K1 K1 K1 2_545 3_655 104.65(5) ?
O2 K1 H1A 3_655 . 123.7(6) ?
O3 K1 H1A 4_656 . 89.8(6) ?
O1 K1 H1A . . 60.5(6) ?
O4 K1 H1A 4_656 . 144.5(6) ?
N2 K1 H1A 2_656 . 108.9(6) ?
O4 K1 H1A 6_666 . 39.8(6) ?
O1W K1 H1A . . 16.7(6) ?
O2 K1 H1A . . 109.2(6) ?
O2 K1 H1A 2_656 . 92.3(6) ?
K2 K1 H1A 6_666 . 81.6(6) ?
K1 K1 H1A 2_545 . 152.2(6) ?
K1 K1 H1A 3_655 . 79.4(6) ?
O1W K2 O3 . 4_656 76.74(5) ?
O1W K2 O2 . 5_666 87.69(7) ?
O3 K2 O2 4_656 5_666 107.54(5) ?
O1W K2 O1 . . 66.37(6) ?
O3 K2 O1 4_656 . 81.64(4) ?
O2 K2 O1 5_666 . 150.15(5) ?
O1W K2 O4 . . 139.74(6) ?
O3 K2 O4 4_656 . 137.12(5) ?
O2 K2 O4 5_666 . 97.50(6) ?
O1 K2 O4 . . 93.68(4) ?
O1W K2 N4 . . 119.35(7) ?
O3 K2 N4 4_656 . 135.54(5) ?
O2 K2 N4 5_666 . 113.88(5) ?
O1 K2 N4 . . 70.61(4) ?
O4 K2 N4 . . 24.25(4) ?
O1W K2 N2 . 5_666 68.65(7) ?
O3 K2 N2 4_656 5_666 114.67(5) ?
O2 K2 N2 5_666 5_666 23.94(4) ?
O1 K2 N2 . 5_666 126.32(5) ?
O4 K2 N2 . 5_666 102.40(7) ?
N4 K2 N2 . 5_666 109.75(6) ?
O1W K2 N3 . . 116.88(7) ?
O3 K2 N3 4_656 . 112.41(4) ?
O2 K2 N3 5_666 . 136.67(4) ?
O1 K2 N3 . . 54.83(4) ?
O4 K2 N3 . . 40.46(4) ?
N4 K2 N3 . . 23.44(4) ?
N2 K2 N3 5_666 . 132.37(5) ?
O1W K2 O3 . . 129.12(6) ?
O3 K2 O3 4_656 . 94.30(4) ?
O2 K2 O3 5_666 . 141.23(4) ?
O1 K2 O3 . . 62.77(4) ?
O4 K2 O3 . . 47.84(5) ?
N4 K2 O3 . . 42.26(5) ?
N2 K2 O3 5_666 . 150.02(4) ?
N3 K2 O3 . . 23.41(4) ?
O1W K2 N2 . 4_656 122.84(5) ?
O3 K2 N2 4_656 4_656 65.35(4) ?
O2 K2 N2 5_666 4_656 66.62(4) ?
O1 K2 N2 . 4_656 139.70(5) ?
O4 K2 N2 . 4_656 95.33(4) ?
N4 K2 N2 . 4_656 117.71(5) ?
N2 K2 N2 5_666 4_656 89.70(5) ?
N3 K2 N2 . 4_656 116.46(5) ?
O3 K2 N2 . 4_656 95.99(4) ?
O1W K2 O2 . 4_656 142.13(5) ?
O3 K2 O2 4_656 4_656 86.10(4) ?
O2 K2 O2 5_666 4_656 65.49(5) ?
O1 K2 O2 . 4_656 144.35(5) ?
O4 K2 O2 . 4_656 73.19(4) ?
N4 K2 O2 . 4_656 96.56(5) ?
N2 K2 O2 5_666 4_656 89.19(5) ?
N3 K2 O2 . 4_656 100.82(6) ?
O3 K2 O2 . 4_656 85.10(5) ?
N2 K2 O2 4_656 4_656 22.81(3) ?
O1W K2 O1 . 5_666 94.18(5) ?
O3 K2 O1 4_656 5_666 155.00(5) ?
O2 K2 O1 5_666 5_666 48.18(4) ?
O1 K2 O1 . 5_666 116.39(7) ?
O4 K2 O1 . 5_666 62.60(5) ?
N4 K2 O1 . 5_666 69.22(5) ?
N2 K2 O1 5_666 5_666 41.09(4) ?
N3 K2 O1 . 5_666 92.51(4) ?
O3 K2 O1 . 5_666 109.14(4) ?
N2 K2 O1 4_656 5_666 102.56(4) ?
O2 K2 O1 4_656 5_666 87.34(4) ?
N1 O1 K1 . . 124.07(11) ?
N1 O1 K2 . . 120.88(11) ?
K1 O1 K2 . . 88.71(5) ?
N1 O1 K2 . 6_666 79.61(10) ?
K1 O1 K2 . 6_666 75.53(4) ?
K2 O1 K2 . 6_666 159.23(5) ?
N2 N1 O1 . . 125.46(14) y
N2 N1 C1 . . 115.81(15) y
O1 N1 C1 . . 118.67(14) y
N2 N1 K2 . 6_666 70.45(10) ?
O1 N1 K2 . 6_666 78.15(11) ?
C1 N1 K2 . 6_666 128.48(10) ?
N1 N2 O2 . . 113.61(15) y
N1 N2 K1 . 3_544 155.73(11) ?
O2 N2 K1 . 3_544 90.42(11) ?
N1 N2 K2 . 6_666 87.09(10) ?
O2 N2 K2 . 6_666 61.55(9) ?
K1 N2 K2 3_544 6_666 102.44(7) ?
N1 N2 K2 . 4_656 89.10(9) ?
O2 N2 K2 . 4_656 79.12(9) ?
K1 N2 K2 3_544 4_656 99.22(4) ?
K2 N2 K2 6_666 4_656 134.70(5) ?
N2 O2 K1 . 2_545 139.09(11) ?
N2 O2 K2 . 6_666 94.50(10) ?
K1 O2 K2 2_545 6_666 119.01(5) ?
N2 O2 K1 . . 122.92(11) ?
K1 O2 K1 2_545 . 86.79(4) ?
K2 O2 K1 6_666 . 81.95(6) ?
N2 O2 K1 . 3_544 65.59(10) ?
K1 O2 K1 2_545 3_544 82.70(4) ?
K2 O2 K1 6_666 3_544 104.55(6) ?
K1 O2 K1 . 3_544 169.37(5) ?
N2 O2 K2 . 4_656 78.07(9) ?
K1 O2 K2 2_545 4_656 78.76(4) ?
K2 O2 K2 6_666 4_656 155.83(5) ?
K1 O2 K2 . 4_656 83.00(6) ?
K1 O2 K2 3_544 4_656 93.37(5) ?
N3 O3 K1 . 4_656 122.32(9) ?
N3 O3 K2 . 4_656 138.25(10) ?
K1 O3 K2 4_656 4_656 93.90(4) ?
N3 O3 K2 . . 76.23(9) ?
K1 O3 K2 4_656 . 88.35(5) ?
K2 O3 K2 4_656 . 85.70(4) ?
N4 N3 O3 . . 124.88(14) y
N4 N3 C1 . . 119.06(14) y
O3 N3 C1 . . 115.93(13) y
N4 N3 K2 . . 75.18(10) ?
O3 N3 K2 . . 80.36(10) ?
C1 N3 K2 . . 113.47(10) ?
N3 N4 O4 . . 113.20(14) y
N3 N4 K2 . . 81.38(10) ?
O4 N4 K2 . . 73.04(10) ?
N4 O4 K1 . 4_656 122.08(10) ?
N4 O4 K1 . 5_666 148.22(12) ?
K1 O4 K1 4_656 5_666 83.88(5) ?
N4 O4 K2 . . 82.70(9) ?
K1 O4 K2 4_656 . 90.05(6) ?
K1 O4 K2 5_666 . 79.02(5) ?
N1 C1 N3 . . 104.70(13) ?
N1 C1 C2 . . 111.39(17) ?
N3 C1 C2 . . 114.27(16) ?
N1 C1 H1 . . 105.5(13) ?
N3 C1 H1 . . 109.3(12) ?
C2 C1 H1 . . 111.2(12) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
K2 O1W K1 . . 88.05(6) ?
K2 O1W H1A . . 122(2) ?
K1 O1W H1A . . 69(2) ?
K2 O1W H1B . . 134(2) ?
K1 O1W H1B . . 113(2) ?
H1A O1W H1B . . 103(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 O2 3_655 2.6436(13) y
K1 O3 4_656 2.6748(13) y
K1 O1 . 2.7933(18) y
K1 O4 4_656 2.8420(16) y
K1 N2 2_656 2.889(2) y
K1 O4 6_666 2.9374(15) y
K1 O1W . 2.9506(18) y
K1 O2 . 2.969(3) y
K1 O2 2_656 3.173(3) y
K1 K2 6_666 3.7814(7) y
K1 K1 2_545 3.8632(19) y
K1 K1 3_655 3.8632(19) ?
K1 H1A . 2.76(3) ?
K2 O1W . 2.722(3) y
K2 O3 4_656 2.7248(14) y
K2 O2 5_666 2.7944(16) y
K2 O1 . 2.8507(18) y
K2 O4 . 3.006(2) y
K2 N4 . 3.117(2) y
K2 N2 5_666 3.168(2) y
K2 N3 . 3.188(3) y
K2 O3 . 3.236(3) y
K2 N2 4_656 3.2555(16) ?
K2 O2 4_656 3.2676(15) ?
K2 O1 5_666 3.3410(18) ?
O1 N1 . 1.292(2) y
O1 K2 6_666 3.3409(18) ?
N1 N2 . 1.2841(19) y
N1 C1 . 1.465(2) y
N1 K2 6_666 3.3577(17) ?
N2 O2 . 1.290(2) y
N2 K1 3_544 2.889(2) ?
N2 K2 6_666 3.168(2) ?
N2 K2 4_656 3.2554(16) ?
O2 K1 2_545 2.6436(13) ?
O2 K2 6_666 2.7943(16) ?
O2 K1 3_544 3.173(3) ?
O2 K2 4_656 3.2675(15) ?
O3 N3 . 1.3038(19) y
O3 K1 4_656 2.6748(13) ?
O3 K2 4_656 2.7248(14) ?
N3 N4 . 1.283(2) y
N3 C1 . 1.475(2) y
N4 O4 . 1.291(2) y
O4 K1 4_656 2.8420(16) ?
O4 K1 5_666 2.9373(15) ?
C1 C2 . 1.510(3) ?
C1 H1 . 1.02(2) ?
C2 H2A . 0.9600 ?
C2 H2B . 0.9600 ?
C2 H2C . 0.9600 ?
O1W H1A . 0.85(3) ?
O1W H1B . 0.81(4) ?
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
O1W H1A O4 6_666 0.85(3) 1.95(3) 2.773(2) 163(3)
O1W H1B O3 1_666 0.81(4) 2.10(4) 2.908(4) 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
_geom_torsion_publ_flag
O1 N1 N2 O2 -1.5(2) y
O2 N2 N1 C1 -178.69(14) y
N2 N1 C1 C2 -119.95(19) y
N2 N1 C1 N3 116.04(16) y
N1 C1 N3 O3 -54.37(19) y
C1 N3 N4 O4 -176.22(14) y
O1 N1 C1 C2 62.7(2) y
O1 N1 C1 N3 -61.3(2) y
O3 N3 C1 N1 -54.37(19) y
O3 N3 C1 C2 -176.51(18) y
O3 N3 N4 O4 -0.6(2) y
