#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/78/2227807.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2227807
loop_
_publ_author_name
'Adam, Farook'
'Lin, Sek Kei'
'Hello, Kasim Mohammed'
'Hemamalini, Madhukar'
'Fun, Hoong-Kun'
_publ_section_title
;
 Melaminium nitrate--melamine--water (1/1/1)
;
_journal_coeditor_code           LH5157
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3033
_journal_page_last               o3034
_journal_paper_doi               10.1107/S1600536810043941
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C3 H7 N6 + , N O3 - , C3 H6 N6, H2 O'
_chemical_formula_moiety         'C3 H7 N6 +, N O3 -, C3 H6 N6, H2 O'
_chemical_formula_sum            'C6 H15 N13 O4'
_chemical_formula_weight         333.31
_chemical_name_common
;
Melaminium nitrate--melamine--water (1/1/1)
;
_chemical_name_systematic
;
2,4,6-triamino-1,3,5-triazin-1-ium nitrate--1,3,5-triazine-2,4,6-triamine--
water (1/1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                96.1820(10)
_cell_angle_beta                 90.8540(10)
_cell_angle_gamma                99.8280(10)
_cell_formula_units_Z            4
_cell_length_a                   7.77590(10)
_cell_length_b                   9.00350(10)
_cell_length_c                   19.4573(3)
_cell_measurement_reflns_used    3833
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      2.31
_cell_volume                     1333.64(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22196
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         5160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0625P)²+0.2158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                3689
_reflns_number_total             5160
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh5157.cif
_cod_data_source_block           I
_cod_database_code               2227807
_cod_database_fobs_code          2227807
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1A 0.9356(2) 0.62933(18) -0.08016(9) 0.0142(4) Uani d . 1 . .
N N2A 0.7288(2) 0.48794(18) -0.01488(8) 0.0149(4) Uani d . 1 . .
N N3A 0.9137(2) 0.71794(18) 0.03718(8) 0.0139(4) Uani d . 1 . .
N N4A 0.7628(2) 0.4097(2) -0.12989(9) 0.0176(4) Uani d . 1 . .
N N5A 0.7043(2) 0.5825(2) 0.09767(9) 0.0172(4) Uani d . 1 . .
N N6A 1.1157(2) 0.8451(2) -0.03080(10) 0.0165(4) Uani d . 1 . .
C C1A 0.8069(2) 0.5077(2) -0.07424(10) 0.0139(4) Uani d . 1 . .
C C2A 0.7836(2) 0.5972(2) 0.03848(10) 0.0145(4) Uani d . 1 . .
C C3A 0.9888(2) 0.7321(2) -0.02329(10) 0.0136(4) Uani d . 1 . .
N N1B 0.2450(2) 0.17275(18) 0.20073(8) 0.0157(4) Uani d . 1 . .
N N2B 0.4686(2) 0.29201(18) 0.13081(8) 0.0149(4) Uani d . 1 . .
N N3B 0.2675(2) 0.07228(18) 0.08247(8) 0.0152(4) Uani d . 1 . .
N N4B 0.4452(2) 0.3774(2) 0.24538(9) 0.0183(4) Uani d . 1 . .
N N5B 0.4750(2) 0.1976(2) 0.01677(9) 0.0160(4) Uani d . 1 . .
N N6B 0.0627(2) -0.0409(2) 0.15269(10) 0.0196(4) Uani d . 1 . .
C C1B 0.3839(2) 0.2789(2) 0.19097(10) 0.0148(4) Uani d . 1 . .
C C2B 0.4012(2) 0.1864(2) 0.07766(10) 0.0129(4) Uani d . 1 . .
C C3B 0.1951(2) 0.0700(2) 0.14507(10) 0.0148(4) Uani d . 1 . .
N N1C 0.4424(2) 1.05878(19) 0.34890(9) 0.0170(4) Uani d . 1 . .
N N2C 0.4197(2) 1.15377(18) 0.46499(8) 0.0143(4) Uani d . 1 . .
N N3C 0.2251(2) 0.92779(18) 0.41389(8) 0.0158(4) Uani d . 1 . .
N N4C 0.6243(2) 1.2761(2) 0.39577(10) 0.0182(4) Uani d . 1 . .
N N5C 0.2192(2) 1.0143(2) 0.52802(9) 0.0155(4) Uani d . 1 . .
N N6C 0.2541(3) 0.8500(2) 0.29859(9) 0.0221(4) Uani d . 1 . .
C C1C 0.4950(2) 1.1634(2) 0.40435(10) 0.0149(4) Uani d . 1 . .
C C2C 0.2901(2) 1.0327(2) 0.46781(10) 0.0140(4) Uani d . 1 . .
C C3C 0.3043(3) 0.9436(2) 0.35478(10) 0.0162(4) Uani d . 1 . .
N N1D 0.2208(2) 0.40060(18) 0.37041(8) 0.0155(4) Uani d . 1 . .
N N2D 0.2450(2) 0.48189(18) 0.49238(8) 0.0149(4) Uani d . 1 . .
N N3D 0.0365(2) 0.26250(18) 0.44780(8) 0.0145(4) Uani d . 1 . .
N N4D 0.4156(2) 0.6117(2) 0.41573(10) 0.0180(4) Uani d . 1 . .
N N5D 0.0681(3) 0.3419(2) 0.56411(9) 0.0174(4) Uani d . 1 . .
N N6D 0.0204(2) 0.1911(2) 0.32993(9) 0.0180(4) Uani d . 1 . .
C C1D 0.2918(2) 0.4954(2) 0.42667(10) 0.0139(4) Uani d . 1 . .
C C2D 0.1182(2) 0.3630(2) 0.49989(10) 0.0142(4) Uani d . 1 . .
C C3D 0.0951(3) 0.2865(2) 0.38480(10) 0.0137(4) Uani d . 1 . .
N N8A 0.7624(2) 0.76433(19) 0.28672(9) 0.0178(4) Uiso d . 1 . .
O O1AA 0.8234(2) 0.77664(18) 0.22811(8) 0.0211(4) Uani d P 0.909(3) A 1
O O2AA 0.7867(2) 0.87285(18) 0.33240(8) 0.0293(5) Uani d P 0.909(3) A 1
O O3AA 0.6809(2) 0.63698(18) 0.30001(8) 0.0305(5) Uani d P 0.909(3) A 1
O O1AB 0.887(2) 0.8747(18) 0.2933(8) 0.021(4) Uiso d P 0.091(3) A 2
O O2AB 0.649(2) 0.7781(19) 0.3371(8) 0.026(5) Uiso d P 0.091(3) A 2
O O3AB 0.721(2) 0.673(2) 0.2387(9) 0.029(5) Uiso d P 0.091(3) A 2
N N8B 0.5925(2) 0.96755(18) 0.17530(8) 0.0163(4) Uani d . 1 . .
O O1B 0.46913(19) 0.86023(16) 0.18015(7) 0.0240(4) Uani d . 1 . .
O O2B 0.66849(18) 0.98031(16) 0.11995(7) 0.0200(3) Uani d . 1 . .
O O3B 0.64020(18) 1.06308(15) 0.22762(7) 0.0191(3) Uani d . 1 . .
O O1W 0.1736(2) 0.67667(17) 0.81644(8) 0.0188(3) Uani d . 1 . .
O O2W 0.0718(2) 0.54790(17) 0.26433(8) 0.0217(4) Uani d . 1 . .
H H1N 0.997(3) 0.639(3) -0.1192(12) 0.028(6) Uiso d . 1 . .
H H2N 0.504(3) 1.061(3) 0.3083(12) 0.032(7) Uiso d . 1 . .
H H1A 0.816(3) 0.430(2) -0.1706(12) 0.023(6) Uiso d . 1 . .
H H2A 0.668(3) 0.328(3) -0.1251(13) 0.044(8) Uiso d . 1 . .
H H3A 0.622(3) 0.504(3) 0.1019(11) 0.022(6) Uiso d . 1 . .
H H4A 0.739(3) 0.648(3) 0.1329(11) 0.019(6) Uiso d . 1 . .
H H5A 1.154(3) 0.905(3) 0.0016(12) 0.020(6) Uiso d . 1 . .
H H6A 1.157(3) 0.853(2) -0.0732(12) 0.020(6) Uiso d . 1 . .
H H1B 0.382(3) 0.377(2) 0.2808(11) 0.018(6) Uiso d . 1 . .
H H2B 0.531(3) 0.460(3) 0.2400(11) 0.030(7) Uiso d . 1 . .
H H3B 0.543(3) 0.276(3) 0.0113(11) 0.022(6) Uiso d . 1 . .
H H4B 0.426(3) 0.137(3) -0.0177(12) 0.025(6) Uiso d . 1 . .
H H5B 0.021(3) -0.106(3) 0.1195(12) 0.023(6) Uiso d . 1 . .
H H6B 0.014(3) -0.044(3) 0.1938(12) 0.027(7) Uiso d . 1 . .
H H1C 0.676(3) 1.277(3) 0.3554(13) 0.030(7) Uiso d . 1 . .
H H2C 0.668(3) 1.346(3) 0.4295(13) 0.033(7) Uiso d . 1 . .
H H3C 0.259(3) 1.082(3) 0.5641(12) 0.025(6) Uiso d . 1 . .
H H4C 0.138(3) 0.934(3) 0.5318(12) 0.032(7) Uiso d . 1 . .
H H5C 0.172(4) 0.762(3) 0.3000(13) 0.047(8) Uiso d . 1 . .
H H6C 0.318(3) 0.858(2) 0.2606(11) 0.016(6) Uiso d . 1 . .
H H1D 0.458(3) 0.616(2) 0.3741(11) 0.014(6) Uiso d . 1 . .
H H2D 0.459(3) 0.669(3) 0.4510(12) 0.024(6) Uiso d . 1 . .
H H3D 0.129(3) 0.396(3) 0.5980(12) 0.030(7) Uiso d . 1 . .
H H4D -0.005(3) 0.268(3) 0.5669(11) 0.026(7) Uiso d . 1 . .
H H5D -0.051(3) 0.102(3) 0.3382(12) 0.034(7) Uiso d . 1 . .
H H6D 0.082(3) 0.194(3) 0.2905(12) 0.027(6) Uiso d . 1 . .
H H1W1 0.203(4) 0.765(3) 0.7943(14) 0.054(9) Uiso d . 1 . .
H H2W1 0.270(4) 0.673(4) 0.8371(17) 0.084(12) Uiso d . 1 . .
H H1W2 0.116(4) 0.499(3) 0.2936(15) 0.055(9) Uiso d . 1 . .
H H2W2 -0.034(4) 0.480(3) 0.2477(13) 0.042(7) Uiso 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'
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'
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
C1A N1A C3A . . 119.68(17) ?
C1A N1A H1N . . 122.0(14) ?
C3A N1A H1N . . 117.9(14) ?
C1A N2A C2A . . 115.58(16) ?
C3A N3A C2A . . 115.82(16) ?
C1A N4A H1A . . 118.4(13) ?
C1A N4A H2A . . 116.2(15) ?
H1A N4A H2A . . 125(2) ?
C2A N5A H3A . . 120.6(14) ?
C2A N5A H4A . . 118.9(14) ?
H3A N5A H4A . . 120(2) ?
C3A N6A H5A . . 120.8(16) ?
C3A N6A H6A . . 117.5(14) ?
H5A N6A H6A . . 122(2) ?
N4A C1A N2A . . 120.93(18) ?
N4A C1A N1A . . 117.61(18) ?
N2A C1A N1A . . 121.47(17) ?
N5A C2A N3A . . 116.94(17) ?
N5A C2A N2A . . 116.77(18) ?
N3A C2A N2A . . 126.28(18) ?
N6A C3A N3A . . 121.21(18) ?
N6A C3A N1A . . 117.70(18) ?
N3A C3A N1A . . 121.08(17) ?
C1B N1B C3B . . 114.54(16) ?
C1B N2B C2B . . 114.46(16) ?
C2B N3B C3B . . 115.23(16) ?
C1B N4B H1B . . 116.4(14) ?
C1B N4B H2B . . 120.1(14) ?
H1B N4B H2B . . 121(2) ?
C2B N5B H3B . . 118.4(15) ?
C2B N5B H4B . . 117.1(15) ?
H3B N5B H4B . . 122(2) ?
C3B N6B H5B . . 122.0(15) ?
C3B N6B H6B . . 118.3(14) ?
H5B N6B H6B . . 120(2) ?
N4B C1B N1B . . 117.02(18) ?
N4B C1B N2B . . 117.46(17) ?
N1B C1B N2B . . 125.51(17) ?
N5B C2B N3B . . 118.21(17) ?
N5B C2B N2B . . 116.93(17) ?
N3B C2B N2B . . 124.86(17) ?
N6B C3B N3B . . 117.65(18) ?
N6B C3B N1B . . 117.06(18) ?
N3B C3B N1B . . 125.28(17) ?
C1C N1C C3C . . 119.51(17) ?
C1C N1C H2N . . 120.2(15) ?
C3C N1C H2N . . 120.2(14) ?
C1C N2C C2C . . 115.68(16) ?
C3C N3C C2C . . 115.38(17) ?
C1C N4C H1C . . 118.9(15) ?
C1C N4C H2C . . 122.7(15) ?
H1C N4C H2C . . 118(2) ?
C2C N5C H3C . . 117.8(14) ?
C2C N5C H4C . . 119.4(15) ?
H3C N5C H4C . . 123(2) ?
C3C N6C H5C . . 121.6(16) ?
C3C N6C H6C . . 119.1(13) ?
H5C N6C H6C . . 118(2) ?
N4C C1C N2C . . 120.93(18) ?
N4C C1C N1C . . 117.64(18) ?
N2C C1C N1C . . 121.43(18) ?
N5C C2C N2C . . 117.48(17) ?
N5C C2C N3C . . 116.36(18) ?
N2C C2C N3C . . 126.15(17) ?
N6C C3C N3C . . 121.51(18) ?
N6C C3C N1C . . 116.79(18) ?
N3C C3C N1C . . 121.70(17) ?
C3D N1D C1D . . 114.55(16) ?
C1D N2D C2D . . 114.67(16) ?
C3D N3D C2D . . 114.38(16) ?
C1D N4D H1D . . 119.3(13) ?
C1D N4D H2D . . 116.6(15) ?
H1D N4D H2D . . 123(2) ?
C2D N5D H3D . . 117.8(15) ?
C2D N5D H4D . . 115.0(16) ?
H3D N5D H4D . . 126(2) ?
C3D N6D H5D . . 118.3(14) ?
C3D N6D H6D . . 115.0(14) ?
H5D N6D H6D . . 120(2) ?
N4D C1D N2D . . 117.56(18) ?
N4D C1D N1D . . 117.41(18) ?
N2D C1D N1D . . 125.02(18) ?
N5D C2D N2D . . 117.53(18) ?
N5D C2D N3D . . 116.89(18) ?
N2D C2D N3D . . 125.58(17) ?
N3D C3D N1D . . 125.78(17) ?
N3D C3D N6D . . 118.13(18) ?
N1D C3D N6D . . 116.07(17) ?
O3AB N8A O2AA . . 169.5(9) ?
O3AB N8A O1AA . . 57.0(9) ?
O2AA N8A O1AA . . 120.86(17) ?
O3AB N8A O1AB . . 129.1(12) ?
O2AA N8A O1AB . . 52.2(7) ?
O1AA N8A O1AB . . 73.0(8) ?
O3AB N8A O3AA . . 63.9(9) ?
O2AA N8A O3AA . . 119.80(17) ?
O1AA N8A O3AA . . 119.28(16) ?
O1AB N8A O3AA . . 154.5(8) ?
O3AB N8A O2AB . . 118.6(12) ?
O2AA N8A O2AB . . 58.6(7) ?
O1AA N8A O2AB . . 156.4(7) ?
O1AB N8A O2AB . . 110.8(11) ?
O3AA N8A O2AB . . 67.8(7) ?
O2B N8B O1B . . 120.62(16) ?
O2B N8B O3B . . 120.05(16) ?
O1B N8B O3B . . 119.34(16) ?
H1W1 O1W H2W1 . . 102(3) ?
H1W2 O2W H2W2 . . 104(2) ?
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
N1A C1A . 1.368(2) ?
N1A C3A . 1.374(2) ?
N1A H1N . 0.91(2) ?
N2A C1A . 1.328(2) ?
N2A C2A . 1.361(2) ?
N3A C3A . 1.330(2) ?
N3A C2A . 1.355(2) ?
N4A C1A . 1.322(2) ?
N4A H1A . 0.92(2) ?
N4A H2A . 0.96(3) ?
N5A C2A . 1.323(3) ?
N5A H3A . 0.88(2) ?
N5A H4A . 0.86(2) ?
N6A C3A . 1.313(2) ?
N6A H5A . 0.80(2) ?
N6A H6A . 0.89(2) ?
N1B C1B . 1.345(2) ?
N1B C3B . 1.352(2) ?
N2B C1B . 1.358(2) ?
N2B C2B . 1.360(2) ?
N3B C2B . 1.343(2) ?
N3B C3B . 1.350(2) ?
N4B C1B . 1.332(2) ?
N4B H1B . 0.85(2) ?
N4B H2B . 0.93(2) ?
N5B C2B . 1.330(2) ?
N5B H3B . 0.82(2) ?
N5B H4B . 0.86(2) ?
N6B C3B . 1.328(3) ?
N6B H5B . 0.85(2) ?
N6B H6B . 0.89(2) ?
N1C C1C . 1.362(2) ?
N1C C3C . 1.375(3) ?
N1C H2N . 0.93(2) ?
N2C C1C . 1.330(2) ?
N2C C2C . 1.359(2) ?
N3C C3C . 1.322(2) ?
N3C C2C . 1.362(2) ?
N4C C1C . 1.327(3) ?
N4C H1C . 0.89(2) ?
N4C H2C . 0.88(2) ?
N5C C2C . 1.317(2) ?
N5C H3C . 0.90(2) ?
N5C H4C . 0.89(3) ?
N6C C3C . 1.317(3) ?
N6C H5C . 0.93(3) ?
N6C H6C . 0.90(2) ?
N1D C3D . 1.348(2) ?
N1D C1D . 1.361(2) ?
N2D C1D . 1.347(2) ?
N2D C2D . 1.348(2) ?
N3D C3D . 1.341(2) ?
N3D C2D . 1.356(2) ?
N4D C1D . 1.333(3) ?
N4D H1D . 0.88(2) ?
N4D H2D . 0.84(2) ?
N5D C2D . 1.338(3) ?
N5D H3D . 0.86(2) ?
N5D H4D . 0.81(2) ?
N6D C3D . 1.352(2) ?
N6D H5D . 0.93(2) ?
N6D H6D . 0.91(2) ?
N8A O3AB . 1.180(17) ?
N8A O2AA . 1.235(2) ?
N8A O1AA . 1.250(2) ?
N8A O1AB . 1.257(16) ?
N8A O3AA . 1.266(2) ?
N8A O2AB . 1.340(16) ?
N8B O2B . 1.243(2) ?
N8B O1B . 1.253(2) ?
N8B O3B . 1.267(2) ?
O1W H1W1 . 0.94(3) ?
O1W H2W1 . 0.85(4) ?
O2W H1W2 . 0.86(3) ?
O2W H2W2 . 0.96(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
_geom_hbond_publ_flag
N4A H1A O2W 2_665 0.92(2) 2.05(2) 2.965(2) 174.2(17) yes
N4B H1B N1D . 0.85(2) 2.18(2) 3.025(2) 174.1(18) yes
N4D H1D O3AA . 0.88(2) 2.27(2) 3.077(2) 153(2) yes
N1A H1N O1W 1_654 0.91(2) 1.89(2) 2.771(2) 165(2) yes
N4A H2A O1B 2_665 0.96(3) 2.03(3) 2.838(2) 141(2) yes
N4B H2B O3AA . 0.93(3) 2.05(2) 2.810(2) 138.8(18) yes
N4C H2C N2D 2_676 0.88(3) 2.07(3) 2.945(2) 176(2) yes
N4D H2D N2C 2_676 0.84(2) 2.23(2) 3.069(2) 172(2) yes
N1C H2N O3B . 0.93(2) 1.91(2) 2.836(2) 177(2) yes
O2W H1W2 N1D . 0.86(3) 2.04(3) 2.899(2) 174(3) yes
N5A H3A N2B . 0.88(3) 2.20(3) 3.062(2) 165(2) yes
N5B H3B N2A . 0.82(3) 2.30(3) 3.119(2) 175(2) yes
N5C H3C O2AA 2_676 0.89(2) 2.06(2) 2.799(2) 140(2) yes
N5D H3D O3AA 2_666 0.86(2) 2.53(2) 3.232(3) 140(2) yes
N5A H4A O1AA . 0.86(2) 2.11(2) 2.963(2) 171(2) yes
N5B H4B O2B 2_665 0.86(2) 2.20(2) 3.045(2) 167(2) yes
N5C H4C N3D 2_566 0.89(3) 2.12(3) 2.996(2) 173(2) yes
N5D H4D N3C 2_566 0.81(3) 2.30(3) 3.105(3) 173(2) yes
N6A H5A N3B 1_665 0.80(2) 2.13(2) 2.926(2) 175.9(19) yes
N6B H5B N3A 1_445 0.84(2) 2.18(2) 3.020(2) 177(2) yes
N6C H5C O2W . 0.93(3) 2.00(3) 2.849(2) 151(2) yes
N6D H5D O2AA 1_445 0.93(3) 2.22(3) 3.126(2) 167(2) yes
N6A H6A O1W 1_654 0.90(2) 2.55(2) 3.262(2) 137.2(15) yes
N6A H6A O2B 2_775 0.90(2) 2.14(2) 2.841(2) 135.2(17) yes
N6B H6B O1AA 1_445 0.89(2) 2.17(3) 2.806(2) 128(2) yes
N6C H6C O1B . 0.90(2) 1.97(2) 2.868(2) 174.6(18) yes
N6D H6D N1B . 0.91(2) 2.18(2) 3.088(2) 172(2) 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2A N2A C1A N4A . . . . -179.15(18) ?
C2A N2A C1A N1A . . . . 0.9(3) ?
C3A N1A C1A N4A . . . . -178.41(18) ?
C3A N1A C1A N2A . . . . 1.5(3) ?
C3A N3A C2A N5A . . . . -178.58(18) ?
C3A N3A C2A N2A . . . . 2.8(3) ?
C1A N2A C2A N5A . . . . 178.11(18) ?
C1A N2A C2A N3A . . . . -3.2(3) ?
C2A N3A C3A N6A . . . . 179.66(19) ?
C2A N3A C3A N1A . . . . 0.0(3) ?
C1A N1A C3A N6A . . . . 178.31(18) ?
C1A N1A C3A N3A . . . . -2.0(3) ?
C3B N1B C1B N4B . . . . -176.03(18) ?
C3B N1B C1B N2B . . . . 2.6(3) ?
C2B N2B C1B N4B . . . . 178.92(18) ?
C2B N2B C1B N1B . . . . 0.3(3) ?
C3B N3B C2B N5B . . . . -178.07(17) ?
C3B N3B C2B N2B . . . . 2.4(3) ?
C1B N2B C2B N5B . . . . 177.45(17) ?
C1B N2B C2B N3B . . . . -3.0(3) ?
C2B N3B C3B N6B . . . . -179.74(18) ?
C2B N3B C3B N1B . . . . 1.0(3) ?
C1B N1B C3B N6B . . . . 177.44(18) ?
C1B N1B C3B N3B . . . . -3.3(3) ?
C2C N2C C1C N4C . . . . -179.32(18) ?
C2C N2C C1C N1C . . . . 0.9(3) ?
C3C N1C C1C N4C . . . . -177.41(18) ?
C3C N1C C1C N2C . . . . 2.4(3) ?
C1C N2C C2C N5C . . . . 176.16(18) ?
C1C N2C C2C N3C . . . . -4.2(3) ?
C3C N3C C2C N5C . . . . -176.55(18) ?
C3C N3C C2C N2C . . . . 3.8(3) ?
C2C N3C C3C N6C . . . . -179.85(19) ?
C2C N3C C3C N1C . . . . -0.1(3) ?
C1C N1C C3C N6C . . . . 176.93(18) ?
C1C N1C C3C N3C . . . . -2.8(3) ?
C2D N2D C1D N4D . . . . 179.39(17) ?
C2D N2D C1D N1D . . . . 0.3(3) ?
C3D N1D C1D N4D . . . . -179.25(17) ?
C3D N1D C1D N2D . . . . -0.2(3) ?
C1D N2D C2D N5D . . . . 178.84(17) ?
C1D N2D C2D N3D . . . . -1.2(3) ?
C3D N3D C2D N5D . . . . -178.23(17) ?
C3D N3D C2D N2D . . . . 1.8(3) ?
C2D N3D C3D N1D . . . . -1.7(3) ?
C2D N3D C3D N6D . . . . 179.96(17) ?
C1D N1D C3D N3D . . . . 0.9(3) ?
C1D N1D C3D N6D . . . . 179.31(17) ?
