# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jx456
_database_code_depnum_ccdc_archive 'CCDC 1035375'
_audit_update_record             
;
2014-11-20 deposited with the CCDC.
2014-11-25 downloaded from the CCDC.
;
_audit_block_code                ?
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_audit_creation_date             
;
'Wed Nov 19 11:40:00 2014'
;

_chemical_name_systematic        
"4,4',5,5'-Tetraamino-3,3'-bi-1,2,4-triazolium bisdinitramide"
_chemical_compound_source        ?
_chemical_name_common            
"4,4',5,5'-Tetraamino-3,3'-bi-1,2,4-triazolium bisdinitramide"
_chemical_formula_moiety         'C4 H10 N10, 2(N3 O4)'
_chemical_formula_sum            'C4 H10 N16 O8'
_chemical_formula_weight         410.28


_cell_length_a                   6.5046(9)
_cell_length_b                   7.7010(13)
_cell_length_c                   8.4831(13)
_cell_angle_alpha                97.897(13)
_cell_angle_beta                 107.262(13)
_cell_angle_gamma                111.478(14)
_cell_volume                     362.85(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    869
_cell_measurement_theta_min      4.7330
_cell_measurement_theta_max      33.2450
_cell_special_details            ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             210
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9830
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100 # in K
_diffrn_source_type              'Spellman generator'
_diffrn_source_power             ? # in kW
_diffrn_source_voltage           50 # kV
_diffrn_source_current           40 # mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    0.5
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_detector_area_resol_mean 15.9809

_diffrn_reflns_number            1969
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.46
_diffrn_reflns_theta_max         26.50
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.987

_reflns_number_total             1482
_reflns_number_gt                1225
_reflns_threshold_expression     >2sigma(I)

_diffrn_orient_matrix_UB_11      -0.0081723000
_diffrn_orient_matrix_UB_12      0.0776409000
_diffrn_orient_matrix_UB_13      0.0493200000
_diffrn_orient_matrix_UB_21      -0.1218149000
_diffrn_orient_matrix_UB_22      -0.0598230000
_diffrn_orient_matrix_UB_23      -0.0187574000
_diffrn_orient_matrix_UB_31      0.0330859000
_diffrn_orient_matrix_UB_32      -0.0316711000
_diffrn_orient_matrix_UB_33      0.0742862000

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  -P1

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_exptl_special_details           ?


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

_diffrn_special_details          ?

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.060

_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0468P)²+0.0668P] where P=(Fo²+2Fc²)/3'


_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
# Plot Program for Crystal Structure Illustrations, Oak Ridge National
# Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
# Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
# Germany, 1995)'
;

_computing_publication_material  
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
# --- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         1482
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_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
N1 N 0.7520(3) 0.4069(2) 0.28295(18) 0.0126(3) Uani 1 1 d . . .
N2 N 1.1115(3) 0.4136(2) 0.34885(18) 0.0148(3) Uani 1 1 d . . .
N3 N 0.9772(3) 0.3310(2) 0.17571(19) 0.0150(4) Uani 1 1 d . . .
N4 N 0.5482(3) 0.4298(2) 0.2847(2) 0.0149(3) Uani 1 1 d . . .
N5 N 0.5848(3) 0.2617(2) -0.0159(2) 0.0179(4) Uani 1 1 d . . .
C1 C 0.7606(3) 0.3265(2) 0.1354(2) 0.0138(4) Uani 1 1 d . . .
C2 C 0.9702(3) 0.4564(2) 0.4103(2) 0.0124(4) Uani 1 1 d . . .
O1 O 1.1009(2) 0.25512(18) 0.88788(16) 0.0187(3) Uani 1 1 d . . .
O2 O 0.7610(2) 0.0018(2) 0.79948(17) 0.0238(3) Uani 1 1 d . . .
O3 O 0.5953(2) -0.16728(18) 0.48115(16) 0.0186(3) Uani 1 1 d . . .
O4 O 0.7249(2) 0.02743(19) 0.33631(16) 0.0194(3) Uani 1 1 d . . .
N6 N 0.9189(3) 0.1207(2) 0.76799(18) 0.0144(3) Uani 1 1 d . . .
N7 N 0.9206(3) 0.1361(2) 0.61187(18) 0.0157(3) Uani 1 1 d . . .
N8 N 0.7326(3) -0.0120(2) 0.47290(18) 0.0142(3) Uani 1 1 d . . .
H3 H 1.035(4) 0.303(3) 0.110(3) 0.028(6) Uiso 1 1 d . . .
H4A H 0.491(4) 0.357(3) 0.349(3) 0.016(5) Uiso 1 1 d . . .
H5B H 0.448(4) 0.268(3) -0.015(3) 0.024(6) Uiso 1 1 d . . .
H5A H 0.591(4) 0.197(4) -0.097(3) 0.039(7) Uiso 1 1 d . . .
H4B H 0.587(4) 0.553(3) 0.333(3) 0.023(6) Uiso 1 1 d . . .


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
N1 C1 1.345(2) . ?
N1 C2 1.381(2) . ?
N1 N4 1.404(2) . ?
N2 C2 1.297(2) . ?
N2 N3 1.378(2) . ?
N3 C1 1.333(2) . ?
N3 H3 0.81(2) . ?
N4 H4A 0.89(2) . ?
N4 H4B 0.89(2) . ?
N5 C1 1.319(2) . ?
N5 H5B 0.91(2) . ?
N5 H5A 0.81(3) . ?
C2 C2 1.448(3) 2_766 ?
O1 N6 1.2675(19) . ?
O2 N6 1.2268(19) . ?
O3 N8 1.2293(19) . ?
O4 N8 1.2291(19) . ?
N6 N7 1.349(2) . ?
N7 N8 1.393(2) . ?

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
C1 N1 C2 106.50(14) . . ?
C1 N1 N4 120.83(15) . . ?
C2 N1 N4 132.65(14) . . ?
C2 N2 N3 104.04(14) . . ?
C1 N3 N2 111.61(15) . . ?
C1 N3 H3 126.9(16) . . ?
N2 N3 H3 121.1(16) . . ?
N1 N4 H4A 106.7(13) . . ?
N1 N4 H4B 110.4(14) . . ?
H4A N4 H4B 108.6(19) . . ?
C1 N5 H5B 115.5(14) . . ?
C1 N5 H5A 119.8(18) . . ?
H5B N5 H5A 123(2) . . ?
N5 C1 N3 129.30(17) . . ?
N5 C1 N1 124.47(17) . . ?
N3 C1 N1 106.22(15) . . ?
N2 C2 N1 111.63(15) . . ?
N2 C2 C2 124.9(2) . 2_766 ?
N1 C2 C2 123.43(19) . 2_766 ?
O2 N6 O1 120.95(15) . . ?
O2 N6 N7 127.23(14) . . ?
O1 N6 N7 111.71(14) . . ?
N6 N7 N8 115.36(14) . . ?
O4 N8 O3 122.94(15) . . ?
O4 N8 N7 111.43(14) . . ?
O3 N8 N7 125.56(14) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 N3 C1 0.42(19) . . . . ?
N2 N3 C1 N5 178.97(18) . . . . ?
N2 N3 C1 N1 0.1(2) . . . . ?
C2 N1 C1 N5 -179.50(16) . . . . ?
N4 N1 C1 N5 -0.8(3) . . . . ?
C2 N1 C1 N3 -0.57(19) . . . . ?
N4 N1 C1 N3 178.15(14) . . . . ?
N3 N2 C2 N1 -0.78(18) . . . . ?
N3 N2 C2 C2 178.6(2) . . . 2_766 ?
C1 N1 C2 N2 0.9(2) . . . . ?
N4 N1 C2 N2 -177.62(17) . . . . ?
C1 N1 C2 C2 -178.55(19) . . . 2_766 ?
N4 N1 C2 C2 2.9(3) . . . 2_766 ?
O2 N6 N7 N8 -7.0(2) . . . . ?
O1 N6 N7 N8 176.85(13) . . . . ?
N6 N7 N8 O4 169.27(14) . . . . ?
N6 N7 N8 O3 -13.7(2) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
N3 H3 O1 0.81(2) 2.06(2) 2.841(2) 161(2) 1_554
N4 H4A O3 0.89(2) 2.23(2) 3.119(2) 170.1(18) 2_656
N4 H4A O2 0.89(2) 2.53(2) 3.034(2) 115.9(16) 2_656
N5 H5B O1 0.91(2) 2.12(2) 2.987(2) 158.9(19) 1_454
N5 H5A O4 0.81(3) 2.30(3) 2.865(2) 127(2) 2_655
N5 H5A O2 0.81(3) 2.38(3) 3.107(2) 149(2) 1_554
N4 H4B O3 0.89(2) 2.31(2) 3.175(2) 163.6(19) 1_565

_geom_special_details            ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jx456_173
_database_code_depnum_ccdc_archive 'CCDC 1035376'
_audit_update_record             
;
2014-11-20 deposited with the CCDC.
2014-11-25 downloaded from the CCDC.
;
_audit_block_code                ?
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_audit_creation_date             
;
'Wed Nov 19 15:49:22 2014'
;

_chemical_name_systematic        
"4,4',5,5'-Tetraamino-3,3'-bi-1,2,4-triazolium bisdinitramide"
_chemical_compound_source        ?
_chemical_name_common            
"4,4',5,5'-Tetraamino-3,3'-bi-1,2,4-triazolium bisdinitramide"
_chemical_formula_moiety         'C4 H10 N10, 2(N3 O4)'
_chemical_formula_sum            'C4 H10 N16 O8'
_chemical_formula_weight         410.28


_cell_length_a                   6.5155(8)
_cell_length_b                   7.7748(11)
_cell_length_c                   8.5036(11)
_cell_angle_alpha                97.677(11)
_cell_angle_beta                 107.306(11)
_cell_angle_gamma                112.194(12)
_cell_volume                     365.76(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    752
_cell_measurement_theta_min      5.1720
_cell_measurement_theta_max      32.8560
_cell_special_details            ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             210
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9831
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173 # in K
_diffrn_source_type              'Spellman generator'
_diffrn_source_power             ? # in kW
_diffrn_source_voltage           50 # kV
_diffrn_source_current           40 # mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    0.5
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_detector_area_resol_mean 15.9809

_diffrn_reflns_number            1997
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.45
_diffrn_reflns_theta_max         26.50
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.988

_reflns_number_total             1498
_reflns_number_gt                1183
_reflns_threshold_expression     >2sigma(I)

_diffrn_orient_matrix_UB_11      -0.0102442000
_diffrn_orient_matrix_UB_12      0.0787409000
_diffrn_orient_matrix_UB_13      0.0438771000
_diffrn_orient_matrix_UB_21      -0.1231374000
_diffrn_orient_matrix_UB_22      -0.0598175000
_diffrn_orient_matrix_UB_23      -0.0207380000
_diffrn_orient_matrix_UB_31      0.0296132000
_diffrn_orient_matrix_UB_32      -0.0272878000
_diffrn_orient_matrix_UB_33      0.0769304000

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  -P1

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_exptl_special_details           ?


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

_diffrn_special_details          ?

_refine_diff_density_max         0.295
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.057

_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0395P)²+0.1089P] where P=(Fo²+2Fc²)/3'


_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
# Plot Program for Crystal Structure Illustrations, Oak Ridge National
# Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
# Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
# Germany, 1995)'
;

_computing_publication_material  
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
# --- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         1498
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_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
N1 N 0.7498(3) 0.4065(2) 0.28330(18) 0.0177(4) Uani 1 1 d . . .
N2 N 1.1093(3) 0.4141(2) 0.34877(19) 0.0219(4) Uani 1 1 d . . .
N3 N 0.9721(3) 0.3317(2) 0.1759(2) 0.0235(4) Uani 1 1 d . . .
N4 N 0.5483(3) 0.4311(3) 0.2853(2) 0.0226(4) Uani 1 1 d . . .
N5 N 0.5796(3) 0.2614(3) -0.0150(2) 0.0282(4) Uani 1 1 d . . .
C1 C 0.7568(3) 0.3264(3) 0.1356(2) 0.0202(4) Uani 1 1 d . . .
C2 C 0.9693(3) 0.4569(3) 0.4107(2) 0.0180(4) Uani 1 1 d . . .
O1 O 1.0961(2) 0.2568(2) 0.88931(17) 0.0291(4) Uani 1 1 d . . .
O2 O 0.7591(3) 0.0016(2) 0.7989(2) 0.0457(5) Uani 1 1 d . . .
O3 O 0.5991(3) -0.1690(2) 0.48240(18) 0.0313(4) Uani 1 1 d . . .
O4 O 0.7256(3) 0.0257(2) 0.33868(17) 0.0343(4) Uani 1 1 d . . .
N6 N 0.9164(3) 0.1213(2) 0.76901(19) 0.0218(4) Uani 1 1 d . . .
N7 N 0.9193(3) 0.1373(2) 0.61408(19) 0.0239(4) Uani 1 1 d . . .
N8 N 0.7337(3) -0.0135(2) 0.4751(2) 0.0217(4) Uani 1 1 d . . .
H3 H 1.037(4) 0.303(3) 0.111(3) 0.038(7) Uiso 1 1 d . . .
H4A H 0.487(5) 0.353(4) 0.346(3) 0.041(7) Uiso 1 1 d . . .
H5B H 0.445(5) 0.270(3) -0.018(3) 0.032(6) Uiso 1 1 d . . .
H5A H 0.585(5) 0.197(4) -0.099(3) 0.044(7) Uiso 1 1 d . . .
H4B H 0.598(5) 0.556(4) 0.333(3) 0.041(7) Uiso 1 1 d . . .


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
N1 C1 1.347(2) . ?
N1 C2 1.384(2) . ?
N1 N4 1.401(2) . ?
N2 C2 1.299(2) . ?
N2 N3 1.380(2) . ?
N3 C1 1.325(3) . ?
N3 H3 0.84(3) . ?
N4 H4A 0.91(3) . ?
N4 H4B 0.89(3) . ?
N5 C1 1.317(2) . ?
N5 H5B 0.90(3) . ?
N5 H5A 0.83(3) . ?
C2 C2 1.442(3) 2_766 ?
O1 N6 1.263(2) . ?
O2 N6 1.216(2) . ?
O3 N8 1.219(2) . ?
O4 N8 1.230(2) . ?
N6 N7 1.345(2) . ?
N7 N8 1.394(2) . ?

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
C1 N1 C2 106.67(15) . . ?
C1 N1 N4 120.90(16) . . ?
C2 N1 N4 132.38(15) . . ?
C2 N2 N3 103.87(15) . . ?
C1 N3 N2 112.12(16) . . ?
C1 N3 H3 129.4(17) . . ?
N2 N3 H3 118.2(17) . . ?
N1 N4 H4A 105.4(16) . . ?
N1 N4 H4B 107.4(16) . . ?
H4A N4 H4B 113(2) . . ?
C1 N5 H5B 117.2(15) . . ?
C1 N5 H5A 120.1(18) . . ?
H5B N5 H5A 122(2) . . ?
N5 C1 N3 129.57(19) . . ?
N5 C1 N1 124.41(19) . . ?
N3 C1 N1 106.00(16) . . ?
N2 C2 N1 111.33(15) . . ?
N2 C2 C2 125.0(2) . 2_766 ?
N1 C2 C2 123.7(2) . 2_766 ?
O2 N6 O1 120.79(16) . . ?
O2 N6 N7 127.07(16) . . ?
O1 N6 N7 112.00(15) . . ?
N6 N7 N8 115.28(15) . . ?
O3 N8 O4 122.68(16) . . ?
O3 N8 N7 125.92(16) . . ?
O4 N8 N7 111.35(16) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 N3 C1 0.3(2) . . . . ?
N2 N3 C1 N5 179.1(2) . . . . ?
N2 N3 C1 N1 0.1(2) . . . . ?
C2 N1 C1 N5 -179.51(19) . . . . ?
N4 N1 C1 N5 -1.7(3) . . . . ?
C2 N1 C1 N3 -0.5(2) . . . . ?
N4 N1 C1 N3 177.34(16) . . . . ?
N3 N2 C2 N1 -0.6(2) . . . . ?
N3 N2 C2 C2 178.5(2) . . . 2_766 ?
C1 N1 C2 N2 0.7(2) . . . . ?
N4 N1 C2 N2 -176.73(19) . . . . ?
C1 N1 C2 C2 -178.4(2) . . . 2_766 ?
N4 N1 C2 C2 4.1(4) . . . 2_766 ?
O2 N6 N7 N8 -7.9(3) . . . . ?
O1 N6 N7 N8 176.37(15) . . . . ?
N6 N7 N8 O3 -13.5(3) . . . . ?
N6 N7 N8 O4 169.07(15) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
N3 H3 O1 0.84(3) 2.05(3) 2.842(2) 157(2) 1_554
N4 H4A O3 0.91(3) 2.22(3) 3.116(2) 170(2) 2_656
N4 H4A O2 0.91(3) 2.51(3) 3.043(3) 118.4(19) 2_656
N5 H5B O1 0.90(3) 2.13(3) 2.995(2) 162(2) 1_454
N5 H5A O4 0.83(3) 2.28(3) 2.875(2) 129(2) 2_655
N5 H5A O2 0.83(3) 2.43(3) 3.160(3) 147(2) 1_554
N4 H4B O3 0.89(3) 2.33(3) 3.176(2) 158(2) 1_565

_geom_special_details            ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jx456_298
_database_code_depnum_ccdc_archive 'CCDC 1035377'
_audit_update_record             
;
2014-11-20 deposited with the CCDC.
2014-11-25 downloaded from the CCDC.
;
_audit_block_code                ?
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_audit_creation_date             
;
'Wed Nov 19 18:49:02 2014'
;

_chemical_name_systematic        
"4,4',5,5'-Tetraamino-3,3'-bi-1,2,4-triazolium bisdinitramide"
_chemical_compound_source        ?
_chemical_name_common            
"4,4',5,5'-Tetraamino-3,3'-bi-1,2,4-triazolium bisdinitramide"
_chemical_formula_moiety         'C4 H10 N10, 2(N3 O4)'
_chemical_formula_sum            'C4 H10 N16 O8'
_chemical_formula_weight         410.28


_cell_length_a                   6.5597(12)
_cell_length_b                   7.984(2)
_cell_length_c                   8.5813(19)
_cell_angle_alpha                97.31(2)
_cell_angle_beta                 107.895(19)
_cell_angle_gamma                113.84(2)
_cell_volume                     374.50(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    557
_cell_measurement_theta_min      5.0580
_cell_measurement_theta_max      25.9130
_cell_special_details            ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             210
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9835
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      298 # in K
_diffrn_source_type              'Spellman generator'
_diffrn_source_power             ? # in kW
_diffrn_source_voltage           50 # kV
_diffrn_source_current           40 # mA
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_collimation    0.5
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_detector_area_resol_mean 15.9809

_diffrn_reflns_number            2030
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.44
_diffrn_reflns_theta_max         26.49
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.49
_diffrn_measured_fraction_theta_full 0.988

_reflns_number_total             1537
_reflns_number_gt                1046
_reflns_threshold_expression     >2sigma(I)

_diffrn_orient_matrix_UB_11      -0.0055709000
_diffrn_orient_matrix_UB_12      0.0771721000
_diffrn_orient_matrix_UB_13      0.0462065000
_diffrn_orient_matrix_UB_21      -0.1254057000
_diffrn_orient_matrix_UB_22      -0.0589798000
_diffrn_orient_matrix_UB_23      -0.0218813000
_diffrn_orient_matrix_UB_31      0.0284256000
_diffrn_orient_matrix_UB_32      -0.0293154000
_diffrn_orient_matrix_UB_33      0.0749505000

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  -P1

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_exptl_special_details           ?


loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

_diffrn_special_details          ?

_refine_diff_density_max         0.497
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.064

_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0655P)²+0.4786P] where P=(Fo²+2Fc²)/3'


_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    SIR-92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
# Plot Program for Crystal Structure Illustrations, Oak Ridge National
# Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
# Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
# Germany, 1995)'
;

_computing_publication_material  
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
# --- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         1537
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1720
_refine_ls_wR_factor_gt          0.1481
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_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
N1 N 0.7429(5) 0.4057(4) 0.2842(3) 0.0298(6) Uani 1 1 d . . .
N2 N 1.1012(5) 0.4139(4) 0.3491(3) 0.0371(7) Uani 1 1 d . . .
N3 N 0.9568(6) 0.3306(4) 0.1767(3) 0.0397(7) Uani 1 1 d . . .
N4 N 0.5465(6) 0.4328(5) 0.2857(4) 0.0388(7) Uani 1 1 d . . .
N5 N 0.5623(7) 0.2610(5) -0.0134(4) 0.0501(9) Uani 1 1 d . . .
C1 C 0.7440(6) 0.3260(5) 0.1365(4) 0.0344(7) Uani 1 1 d . . .
C2 C 0.9649(5) 0.4555(4) 0.4100(3) 0.0298(7) Uani 1 1 d . . .
O1 O 1.0801(5) 0.2630(4) 0.8925(3) 0.0588(8) Uani 1 1 d . . .
O2 O 0.7523(8) 0.0017(6) 0.7968(4) 0.1118(17) Uani 1 1 d . . .
O3 O 0.6082(6) -0.1724(4) 0.4855(4) 0.0650(9) Uani 1 1 d . . .
O4 O 0.7288(7) 0.0204(5) 0.3456(4) 0.0796(11) Uani 1 1 d . . .
N6 N 0.9078(5) 0.1224(4) 0.7721(3) 0.0421(7) Uani 1 1 d . . .
N7 N 0.9136(6) 0.1393(4) 0.6191(4) 0.0485(8) Uani 1 1 d . . .
N8 N 0.7355(6) -0.0175(4) 0.4805(4) 0.0424(7) Uani 1 1 d . . .
H3 H 1.004(7) 0.298(5) 0.117(5) 0.037(11) Uiso 1 1 d . . .
H4A H 0.484(7) 0.362(6) 0.341(5) 0.046(12) Uiso 1 1 d . . .
H5B H 0.441(7) 0.270(5) -0.014(4) 0.029(9) Uiso 1 1 d . . .
H5A H 0.562(8) 0.206(6) -0.090(6) 0.054(13) Uiso 1 1 d . . .
H4B H 0.598(7) 0.546(6) 0.323(5) 0.041(11) Uiso 1 1 d . . .


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
N1 C1 1.347(4) . ?
N1 C2 1.378(4) . ?
N1 N4 1.393(4) . ?
N2 C2 1.291(4) . ?
N2 N3 1.382(4) . ?
N3 C1 1.314(5) . ?
N3 H3 0.74(4) . ?
N4 H4A 0.84(4) . ?
N4 H4B 0.80(4) . ?
N5 C1 1.316(4) . ?
N5 H5B 0.83(4) . ?
N5 H5A 0.75(5) . ?
C2 C2 1.456(5) 2_766 ?
O1 N6 1.252(4) . ?
O2 N6 1.185(4) . ?
O3 N8 1.195(4) . ?
O4 N8 1.225(4) . ?
N6 N7 1.348(4) . ?
N7 N8 1.390(4) . ?

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
C1 N1 C2 106.3(3) . . ?
C1 N1 N4 120.8(3) . . ?
C2 N1 N4 132.8(2) . . ?
C2 N2 N3 103.2(3) . . ?
C1 N3 N2 112.5(3) . . ?
C1 N3 H3 127(3) . . ?
N2 N3 H3 120(3) . . ?
N1 N4 H4A 106(3) . . ?
N1 N4 H4B 107(3) . . ?
H4A N4 H4B 117(4) . . ?
C1 N5 H5B 116(2) . . ?
C1 N5 H5A 121(3) . . ?
H5B N5 H5A 122(4) . . ?
N3 C1 N5 129.9(3) . . ?
N3 C1 N1 105.9(3) . . ?
N5 C1 N1 124.2(3) . . ?
N2 C2 N1 112.0(2) . . ?
N2 C2 C2 124.4(4) . 2_766 ?
N1 C2 C2 123.5(3) . 2_766 ?
O2 N6 O1 121.1(3) . . ?
O2 N6 N7 126.8(3) . . ?
O1 N6 N7 111.9(3) . . ?
N6 N7 N8 114.8(3) . . ?
O3 N8 O4 122.5(3) . . ?
O3 N8 N7 126.8(3) . . ?
O4 N8 N7 110.6(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N2 N3 C1 1.0(4) . . . . ?
N2 N3 C1 N5 178.9(4) . . . . ?
N2 N3 C1 N1 -0.6(4) . . . . ?
C2 N1 C1 N3 -0.1(3) . . . . ?
N4 N1 C1 N3 176.5(3) . . . . ?
C2 N1 C1 N5 -179.6(3) . . . . ?
N4 N1 C1 N5 -3.1(5) . . . . ?
N3 N2 C2 N1 -1.1(4) . . . . ?
N3 N2 C2 C2 178.9(4) . . . 2_766 ?
C1 N1 C2 N2 0.8(4) . . . . ?
N4 N1 C2 N2 -175.2(3) . . . . ?
C1 N1 C2 C2 -179.2(4) . . . 2_766 ?
N4 N1 C2 C2 4.8(6) . . . 2_766 ?
O2 N6 N7 N8 -10.2(6) . . . . ?
O1 N6 N7 N8 176.3(3) . . . . ?
N6 N7 N8 O3 -13.1(5) . . . . ?
N6 N7 N8 O4 169.4(3) . . . . ?

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

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
N3 H3 O1 0.74(4) 2.15(4) 2.850(4) 158(4) 1_554
N4 H4A O3 0.84(4) 2.29(4) 3.125(5) 168(4) 2_656
N4 H4A O2 0.84(4) 2.57(4) 3.067(6) 119(3) 2_656
N5 H5B O1 0.83(4) 2.23(4) 3.022(5) 161(3) 1_454
N5 H5A O4 0.75(5) 2.31(5) 2.894(5) 136(4) 2_655
N5 H5A O2 0.75(5) 2.67(5) 3.312(6) 146(4) 1_554
N4 H4B O3 0.80(4) 2.46(4) 3.194(5) 153(4) 1_565

_geom_special_details            ?

