# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145

_publ_contact_author_name        'J. M. Shreeve'
_publ_contact_author_address     
;
Department of Chemistry
University of Idaho
Moscow
ID
83844-2343
UNITED STATES OF AMERICA
;

_publ_contact_author_email       JSHREEVE@UIDAHO.EDU

_publ_section_title              
;
Energetic Salts of Substituted 1, 2, 4-Triazolium and
Tetrazolium 3, 5-Dinitro-1, 2, 4-triazolates
;
loop_
_publ_author_name
'J.M. Shreeve'
'Brendan Twamley'
'Hong Xue.'

data_bt751
_database_code_depnum_ccdc_archive 'CCDC 274065'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'Tetrazole triazole'
_chemical_melting_point          ?
_chemical_formula_moiety         'C3 H8 N5, C2 N5 O4'
_chemical_formula_sum            'C5 H8 N10 O4'
_chemical_formula_weight         272.21

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.8731(4)
_cell_length_b                   14.3073(8)
_cell_length_c                   22.1427(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.4460(10)
_cell_angle_gamma                90.00
_cell_volume                     2177.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    87(2)
_cell_measurement_reflns_used    4931
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.82

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9584
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_process_details   'SADABS; Bruker, 2004'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      87(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24316
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.24
_reflns_number_total             3942
_reflns_number_gt                2880
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART v. 5.626'
_computing_cell_refinement       'Bruker SAINT+ v. 6.45a'
_computing_data_reduction        'Bruker SAINT+ v. 6.45a'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.12'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.12'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.12'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.12'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+2.1393P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3942
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1330
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C 0.1378(4) 0.11562(18) 0.32481(14) 0.0169(6) Uani 1 1 d . . .
C7 C -0.0096(4) 0.1381(2) 0.27836(14) 0.0208(7) Uani 1 1 d . . .
H7A H 0.0553 0.1559 0.2408 0.031 Uiso 1 1 calc R . .
H7B H -0.0903 0.1901 0.2923 0.031 Uiso 1 1 calc R . .
H7C H -0.0919 0.0832 0.2710 0.031 Uiso 1 1 calc R . .
C8 C -0.0803(5) 0.0781(2) 0.41240(15) 0.0269(8) Uani 1 1 d . . .
H8A H -0.0579 0.0460 0.4509 0.040 Uiso 1 1 calc R . .
H8B H -0.1681 0.0406 0.3871 0.040 Uiso 1 1 calc R . .
H8C H -0.1390 0.1394 0.4199 0.040 Uiso 1 1 calc R . .
C14 C 0.2842(5) 0.2064(2) 0.06817(13) 0.0198(7) Uani 1 1 d . . .
C15 C 0.4302(5) 0.1346(2) 0.08361(15) 0.0253(7) Uani 1 1 d . . .
H15A H 0.4706 0.1420 0.1259 0.038 Uiso 1 1 calc R . .
H15B H 0.5435 0.1417 0.0574 0.038 Uiso 1 1 calc R . .
H15C H 0.3735 0.0724 0.0778 0.038 Uiso 1 1 calc R . .
C16 C 0.4973(5) 0.3412(2) 0.04088(15) 0.0284(8) Uani 1 1 d . . .
H16A H 0.5838 0.3304 0.0756 0.043 Uiso 1 1 calc R . .
H16B H 0.4737 0.4084 0.0364 0.043 Uiso 1 1 calc R . .
H16C H 0.5583 0.3171 0.0042 0.043 Uiso 1 1 calc R . .
C18 C 0.2622(4) 0.39307(19) 0.26692(12) 0.0125(6) Uani 1 1 d . . .
C21 C 0.2343(4) 0.39056(19) 0.35680(12) 0.0133(6) Uani 1 1 d . . .
C25 C 0.7496(4) 0.37520(19) 0.25823(13) 0.0160(6) Uani 1 1 d . . .
C28 C 0.7289(4) 0.37919(19) 0.34841(13) 0.0160(6) Uani 1 1 d . . .
N1 N 0.4329(3) 0.14041(16) 0.26871(12) 0.0214(6) Uani 1 1 d . . .
H1A H 0.4932 0.0890 0.2548 0.032 Uiso 1 1 d . . .
H1B H 0.4996 0.1934 0.2763 0.032 Uiso 1 1 d . . .
N2 N 0.3294(3) 0.11675(16) 0.32006(11) 0.0180(6) Uani 1 1 d . . .
N3 N 0.4148(4) 0.09252(17) 0.37363(12) 0.0222(6) Uani 1 1 d . . .
N4 N 0.2775(4) 0.07645(17) 0.41123(12) 0.0239(6) Uani 1 1 d . . .
N5 N 0.1063(3) 0.09046(16) 0.38127(11) 0.0194(6) Uani 1 1 d . . .
N9 N -0.0284(4) 0.1215(2) 0.08719(13) 0.0367(7) Uani 1 1 d . . .
H9A H -0.0900 0.1037 0.0530 0.055 Uiso 1 1 d . . .
H9B H 0.0548 0.0842 0.1080 0.055 Uiso 1 1 d . . .
N10 N 0.0907(4) 0.19964(17) 0.07009(11) 0.0201(6) Uani 1 1 d . . .
N11 N 0.0058(4) 0.28117(19) 0.05395(12) 0.0281(7) Uani 1 1 d . . .
N12 N 0.1427(5) 0.33893(19) 0.04186(12) 0.0311(7) Uani 1 1 d . . .
N13 N 0.3148(4) 0.29377(17) 0.05043(11) 0.0238(6) Uani 1 1 d . . .
N17 N 0.2558(3) 0.36880(17) 0.20383(11) 0.0165(5) Uani 1 1 d . . .
N19 N 0.3366(3) 0.47465(16) 0.28509(11) 0.0159(5) Uani 1 1 d . . .
N20 N 0.3168(3) 0.47363(16) 0.34576(10) 0.0152(5) Uani 1 1 d . . .
N22 N 0.1945(3) 0.33611(16) 0.30952(10) 0.0137(5) Uani 1 1 d . . .
N23 N 0.1884(3) 0.36309(16) 0.41772(11) 0.0173(5) Uani 1 1 d . . .
N24 N 0.7393(3) 0.34530(17) 0.19603(11) 0.0200(6) Uani 1 1 d . . .
N26 N 0.8252(3) 0.45772(17) 0.27304(12) 0.0196(6) Uani 1 1 d . . .
N27 N 0.8115(3) 0.46098(17) 0.33393(11) 0.0195(6) Uani 1 1 d . . .
N29 N 0.6849(3) 0.32202(17) 0.30336(11) 0.0173(5) Uani 1 1 d . . .
N30 N 0.6877(4) 0.35662(18) 0.41078(12) 0.0219(6) Uani 1 1 d . . .
O1 O 0.1674(3) 0.29848(14) 0.18818(9) 0.0224(5) Uani 1 1 d . . .
O2 O 0.3418(3) 0.42101(15) 0.16860(9) 0.0259(5) Uani 1 1 d . . .
O3 O 0.1122(3) 0.28605(14) 0.42556(9) 0.0224(5) Uani 1 1 d . . .
O4 O 0.2272(3) 0.41786(14) 0.45877(9) 0.0257(5) Uani 1 1 d . . .
O5 O 0.6710(3) 0.26760(15) 0.18530(10) 0.0270(5) Uani 1 1 d . . .
O6 O 0.7976(3) 0.39920(15) 0.15714(10) 0.0264(5) Uani 1 1 d . . .
O7 O 0.5978(3) 0.28415(15) 0.42093(10) 0.0296(5) Uani 1 1 d . . .
O8 O 0.7459(3) 0.41104(15) 0.44980(10) 0.0304(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C6 0.0154(15) 0.0046(13) 0.0308(18) -0.0058(12) -0.0001(12) 0.0002(11)
C7 0.0128(15) 0.0132(14) 0.0361(19) -0.0028(13) -0.0049(13) 0.0008(12)
C8 0.0230(17) 0.0236(17) 0.0342(19) -0.0073(15) 0.0052(14) -0.0039(14)
C14 0.0302(18) 0.0176(16) 0.0116(15) -0.0025(12) 0.0003(13) 0.0014(13)
C15 0.0238(18) 0.0222(17) 0.0300(18) 0.0004(14) -0.0015(14) 0.0022(14)
C16 0.036(2) 0.0273(18) 0.0218(17) 0.0021(14) 0.0028(14) -0.0109(15)
C18 0.0065(13) 0.0145(14) 0.0164(15) 0.0021(12) -0.0006(11) 0.0031(11)
C21 0.0129(14) 0.0122(14) 0.0147(15) -0.0007(11) -0.0003(11) 0.0023(11)
C25 0.0098(14) 0.0140(15) 0.0242(17) 0.0004(12) 0.0008(12) 0.0039(11)
C28 0.0114(14) 0.0121(14) 0.0245(17) -0.0010(12) 0.0022(12) 0.0022(11)
N1 0.0148(13) 0.0140(13) 0.0354(16) -0.0036(11) 0.0032(11) 0.0004(10)
N2 0.0142(13) 0.0126(12) 0.0272(14) -0.0044(11) -0.0006(11) 0.0008(10)
N3 0.0206(14) 0.0182(13) 0.0277(15) -0.0068(11) -0.0053(12) 0.0013(11)
N4 0.0211(14) 0.0209(14) 0.0297(15) -0.0063(12) -0.0046(12) 0.0027(11)
N5 0.0171(13) 0.0133(12) 0.0278(15) -0.0055(11) -0.0014(11) 0.0015(10)
N9 0.0356(17) 0.0365(18) 0.0379(18) 0.0040(14) -0.0051(14) -0.0072(14)
N10 0.0219(15) 0.0202(13) 0.0183(14) 0.0014(11) 0.0003(11) 0.0023(11)
N11 0.0370(17) 0.0247(15) 0.0225(15) -0.0032(12) -0.0023(12) 0.0136(13)
N12 0.0462(19) 0.0247(15) 0.0224(15) -0.0014(12) -0.0030(13) 0.0126(14)
N13 0.0358(17) 0.0198(14) 0.0159(14) -0.0009(11) 0.0009(11) 0.0007(12)
N17 0.0145(13) 0.0170(13) 0.0179(13) 0.0020(11) -0.0009(10) 0.0027(10)
N19 0.0109(12) 0.0167(13) 0.0200(14) 0.0016(10) -0.0009(10) 0.0016(10)
N20 0.0144(13) 0.0141(12) 0.0171(13) -0.0004(10) 0.0001(10) -0.0002(10)
N22 0.0108(12) 0.0129(12) 0.0173(13) -0.0010(10) 0.0006(9) 0.0026(9)
N23 0.0186(13) 0.0129(13) 0.0203(14) -0.0018(11) -0.0026(10) 0.0005(11)
N24 0.0152(13) 0.0166(14) 0.0284(15) 0.0039(11) 0.0014(11) 0.0018(11)
N26 0.0125(13) 0.0151(13) 0.0313(16) 0.0009(11) 0.0013(11) 0.0012(10)
N27 0.0158(13) 0.0167(13) 0.0262(15) -0.0013(11) 0.0011(11) 0.0018(10)
N29 0.0117(12) 0.0156(12) 0.0247(14) 0.0048(11) 0.0023(10) 0.0011(10)
N30 0.0177(14) 0.0205(14) 0.0274(15) -0.0009(12) 0.0009(11) 0.0055(11)
O1 0.0247(12) 0.0214(12) 0.0211(12) -0.0034(9) -0.0020(9) -0.0013(10)
O2 0.0279(12) 0.0292(12) 0.0207(12) 0.0060(10) 0.0042(9) -0.0039(10)
O3 0.0274(12) 0.0153(11) 0.0248(12) 0.0012(9) 0.0042(9) -0.0043(9)
O4 0.0362(14) 0.0222(12) 0.0186(12) -0.0044(9) -0.0023(10) -0.0054(10)
O5 0.0309(13) 0.0191(12) 0.0311(13) -0.0031(10) -0.0019(10) -0.0080(10)
O6 0.0279(12) 0.0223(11) 0.0291(13) 0.0076(10) 0.0072(10) 0.0015(10)
O7 0.0300(13) 0.0243(13) 0.0347(14) 0.0066(10) 0.0059(10) -0.0047(10)
O8 0.0364(14) 0.0256(12) 0.0293(13) -0.0050(11) -0.0003(10) 0.0020(10)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C6 N5 1.320(4) . ?
C6 N2 1.322(4) . ?
C6 C7 1.474(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N5 1.471(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 N13 1.328(4) . ?
C14 N10 1.334(4) . ?
C14 C15 1.474(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N13 1.443(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 N22 1.333(3) . ?
C18 N19 1.335(4) . ?
C18 N17 1.440(4) . ?
C21 N22 1.332(3) . ?
C21 N20 1.340(4) . ?
C21 N23 1.442(4) . ?
C25 N26 1.330(4) . ?
C25 N29 1.335(4) . ?
C25 N24 1.444(4) . ?
C28 N29 1.323(4) . ?
C28 N27 1.341(4) . ?
C28 N30 1.448(4) . ?
N1 N2 1.388(3) . ?
N1 H1A 0.8999 . ?
N1 H1B 0.9009 . ?
N2 N3 1.364(3) . ?
N3 N4 1.284(4) . ?
N4 N5 1.361(3) . ?
N9 N10 1.438(4) . ?
N9 H9A 0.9019 . ?
N9 H9B 0.9052 . ?
N10 N11 1.351(3) . ?
N11 N12 1.282(4) . ?
N12 N13 1.360(4) . ?
N17 O1 1.224(3) . ?
N17 O2 1.234(3) . ?
N19 N20 1.351(3) . ?
N23 O4 1.228(3) . ?
N23 O3 1.233(3) . ?
N24 O6 1.226(3) . ?
N24 O5 1.229(3) . ?
N26 N27 1.353(4) . ?
N30 O8 1.228(3) . ?
N30 O7 1.229(3) . ?

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
N5 C6 N2 104.4(2) . . ?
N5 C6 C7 127.1(3) . . ?
N2 C6 C7 128.5(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C8 H8A 109.5 . . ?
N5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N13 C14 N10 103.8(3) . . ?
N13 C14 C15 128.0(3) . . ?
N10 C14 C15 128.2(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N13 C16 H16A 109.5 . . ?
N13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N22 C18 N19 117.1(2) . . ?
N22 C18 N17 122.1(2) . . ?
N19 C18 N17 120.8(2) . . ?
N22 C21 N20 117.4(2) . . ?
N22 C21 N23 122.1(2) . . ?
N20 C21 N23 120.5(2) . . ?
N26 C25 N29 116.9(3) . . ?
N26 C25 N24 121.0(3) . . ?
N29 C25 N24 122.1(2) . . ?
N29 C28 N27 117.0(3) . . ?
N29 C28 N30 122.4(2) . . ?
N27 C28 N30 120.6(3) . . ?
N2 N1 H1A 108.8 . . ?
N2 N1 H1B 108.4 . . ?
H1A N1 H1B 121.1 . . ?
C6 N2 N3 110.5(2) . . ?
C6 N2 N1 125.8(3) . . ?
N3 N2 N1 123.7(2) . . ?
N4 N3 N2 107.2(2) . . ?
N3 N4 N5 107.1(2) . . ?
C6 N5 N4 110.7(2) . . ?
C6 N5 C8 128.8(3) . . ?
N4 N5 C8 120.5(3) . . ?
N10 N9 H9A 105.2 . . ?
N10 N9 H9B 103.5 . . ?
H9A N9 H9B 123.6 . . ?
C14 N10 N11 110.9(3) . . ?
C14 N10 N9 129.3(3) . . ?
N11 N10 N9 119.7(2) . . ?
N12 N11 N10 107.2(3) . . ?
N11 N12 N13 107.7(2) . . ?
C14 N13 N12 110.4(3) . . ?
C14 N13 C16 128.8(3) . . ?
N12 N13 C16 120.8(3) . . ?
O1 N17 O2 123.9(2) . . ?
O1 N17 C18 119.0(2) . . ?
O2 N17 C18 117.1(2) . . ?
C18 N19 N20 104.4(2) . . ?
C21 N20 N19 103.7(2) . . ?
C21 N22 C18 97.4(2) . . ?
O4 N23 O3 123.8(2) . . ?
O4 N23 C21 118.1(2) . . ?
O3 N23 C21 118.1(2) . . ?
O6 N24 O5 124.0(3) . . ?
O6 N24 C25 118.0(2) . . ?
O5 N24 C25 117.9(2) . . ?
C25 N26 N27 104.3(2) . . ?
C28 N27 N26 104.0(2) . . ?
C28 N29 C25 97.8(2) . . ?
O8 N30 O7 124.6(3) . . ?
O8 N30 C28 117.7(2) . . ?
O7 N30 C28 117.7(2) . . ?

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
N1 H1A N19 0.90 2.20 3.096(3) 173.3 2_645
N1 H1B N29 0.90 2.31 3.213(3) 174.6 .
N1 H1B O5 0.90 2.57 3.074(3) 115.9 .
N9 H9A O8 0.90 2.55 3.436(4) 168.1 4_465
N9 H9B N27 0.91 2.36 3.241(4) 163.3 2_645

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.066