# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_1
_database_code_depnum_ccdc_archive 'CCDC 1865736'
loop_
_audit_author_name
_audit_author_address
'Piao HE'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2018-09-04 deposited with the CCDC.	2019-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Sodium 2,5-ditetrazolyl-1,3,4-triazolate hydrate'
_chemical_name_common            DDT-Na
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H6 N11 Na O2'
_chemical_formula_weight         263.19

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   16.9450(18)
_cell_length_b                   9.0878(9)
_cell_length_c                   7.0912(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.430(3)
_cell_angle_gamma                90.00
_cell_volume                     1029.80(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    993
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      23.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9629
_exptl_absorpt_correction_T_max  0.9695
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3259
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         25.05
_reflns_number_total             917
_reflns_number_gt                775
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0589P)²+0.5193P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         917
_refine_ls_number_parameters     89
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.040
_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
C1 C 0.80545(14) 0.0352(3) -0.1152(3) 0.0552(6) Uani 1 1 d . . .
H1 H 0.7977 -0.0658 -0.1090 0.066 Uiso 1 1 calc R . .
C2 C 0.94374(12) 0.05921(19) 0.1424(3) 0.0379(5) Uani 1 1 d . . .
N1 N 0.75250(14) 0.1272(3) -0.2402(3) 0.0699(6) Uani 1 1 d . . .
N2 N 0.78840(17) 0.2596(3) -0.1968(4) 0.0854(8) Uani 1 1 d . . .
N3 N 0.85962(15) 0.2528(2) -0.0546(3) 0.0688(6) Uani 1 1 d . . .
N4 N 0.87010(11) 0.10868(17) -0.0022(2) 0.0441(4) Uani 1 1 d . . .
N5 N 0.96135(9) -0.08260(16) 0.1753(2) 0.0386(4) Uani 1 1 d . . .
N6 N 1.0000 0.1549(2) 0.2500 0.0405(5) Uani 1 2 d S . .
Na1 Na 1.0000 0.42687(11) 0.2500 0.0502(4) Uani 1 2 d S . .
O1 O 1.07333(9) 0.38931(15) -0.0109(2) 0.0498(4) Uani 1 1 d D . .
H1W H 1.1223(11) 0.400(3) 0.046(4) 0.075 Uiso 1 1 d D . .
H2W H 1.0680(18) 0.308(2) -0.057(4) 0.075 Uiso 1 1 d 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
C1 0.0609(14) 0.0530(13) 0.0534(13) -0.0017(10) 0.0215(12) 0.0026(11)
C2 0.0466(11) 0.0358(10) 0.0381(9) 0.0038(7) 0.0230(8) 0.0044(8)
N1 0.0609(13) 0.0869(17) 0.0549(11) 0.0027(11) 0.0099(9) 0.0152(12)
N2 0.0868(18) 0.0761(17) 0.0847(16) 0.0214(13) 0.0172(14) 0.0292(14)
N3 0.0798(16) 0.0427(11) 0.0803(14) 0.0134(10) 0.0221(12) 0.0154(10)
N4 0.0525(10) 0.0403(9) 0.0429(9) 0.0037(7) 0.0203(8) 0.0075(7)
N5 0.0419(9) 0.0322(8) 0.0441(8) -0.0005(6) 0.0175(7) -0.0008(6)
N6 0.0561(14) 0.0303(11) 0.0398(11) 0.000 0.0221(10) 0.000
Na1 0.0662(8) 0.0305(6) 0.0542(7) 0.000 0.0206(6) 0.000
O1 0.0448(8) 0.0370(8) 0.0613(9) -0.0024(6) 0.0091(7) -0.0016(6)

_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
C1 N4 1.305(3) . ?
C1 N1 1.327(3) . ?
C2 N5 1.326(2) . ?
C2 N6 1.328(2) . ?
C2 N4 1.400(2) . ?
C2 C2 2.007(4) 2_755 ?
N1 N2 1.337(4) . ?
N2 N3 1.291(3) . ?
N3 N4 1.357(2) . ?
N5 N5 1.384(3) 2_755 ?
N6 C2 1.328(2) 2_755 ?
N6 Na1 2.472(2) . ?
Na1 O1 2.4100(16) 6_566 ?
Na1 O1 2.4099(16) 5_765 ?
Na1 O1 2.5715(16) . ?
Na1 O1 2.5715(16) 2_755 ?
Na1 Na1 3.7866(8) 5_766 ?
Na1 Na1 3.7866(8) 5_765 ?
O1 Na1 2.4100(16) 5_765 ?

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
N4 C1 N1 109.3(2) . . ?
N5 C2 N6 117.32(17) . . ?
N5 C2 N4 122.31(17) . . ?
N6 C2 N4 120.35(16) . . ?
N5 C2 C2 76.41(11) . 2_755 ?
N6 C2 C2 40.91(10) . 2_755 ?
N4 C2 C2 161.24(10) . 2_755 ?
C1 N1 N2 105.0(2) . . ?
N3 N2 N1 111.9(2) . . ?
N2 N3 N4 105.2(2) . . ?
C1 N4 N3 108.63(18) . . ?
C1 N4 C2 130.29(18) . . ?
N3 N4 C2 120.93(17) . . ?
C2 N5 N5 103.59(11) . 2_755 ?
C2 N6 C2 98.2(2) . 2_755 ?
C2 N6 Na1 130.91(10) . . ?
C2 N6 Na1 130.91(10) 2_755 . ?
O1 Na1 O1 92.23(8) 6_566 5_765 ?
O1 Na1 N6 133.88(4) 6_566 . ?
O1 Na1 N6 133.88(4) 5_765 . ?
O1 Na1 O1 109.80(6) 6_566 . ?
O1 Na1 O1 81.10(5) 5_765 . ?
N6 Na1 O1 82.37(4) . . ?
O1 Na1 O1 81.10(5) 6_566 2_755 ?
O1 Na1 O1 109.80(6) 5_765 2_755 ?
N6 Na1 O1 82.37(4) . 2_755 ?
O1 Na1 O1 164.74(8) . 2_755 ?
O1 Na1 Na1 42.14(4) 6_566 5_766 ?
O1 Na1 Na1 104.76(5) 5_765 5_766 ?
N6 Na1 Na1 110.55(3) . 5_766 ?
O1 Na1 Na1 150.55(4) . 5_766 ?
O1 Na1 Na1 38.96(3) 2_755 5_766 ?
O1 Na1 Na1 104.76(5) 6_566 5_765 ?
O1 Na1 Na1 42.14(4) 5_765 5_765 ?
N6 Na1 Na1 110.55(3) . 5_765 ?
O1 Na1 Na1 38.96(3) . 5_765 ?
O1 Na1 Na1 150.55(4) 2_755 5_765 ?
Na1 Na1 Na1 138.90(6) 5_766 5_765 ?
Na1 O1 Na1 98.90(5) 5_765 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_160508g
_database_code_depnum_ccdc_archive 'CCDC 1865738'
loop_
_audit_author_name
_audit_author_address
'Piao HE'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2018-09-04 deposited with the CCDC.	2019-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Potassium 2,5-ditetrazolyl-1,3,4-triazolate hydrate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H2 K N11 O2'
_chemical_formula_weight         275.27

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   15.3171(15)
_cell_length_b                   9.5994(9)
_cell_length_c                   7.9409(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.362(2)
_cell_angle_gamma                90.00
_cell_volume                     1108.14(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1100
_cell_measurement_theta_min      2.543
_cell_measurement_theta_max      26.23

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8259
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2716
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.02
_reflns_number_total             982
_reflns_number_gt                766
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0827P)²+0.4278P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         982
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
K1 K 0.0000 0.92439(9) 0.2500 0.0633(4) Uani 1 2 d S . .
N1 N 0.13053(14) 0.5923(2) 0.5032(3) 0.0415(6) Uani 1 1 d . . .
N2 N 0.14042(18) 0.7311(3) 0.5446(4) 0.0577(7) Uani 1 1 d . . .
N3 N 0.21330(19) 0.7385(3) 0.6842(4) 0.0673(8) Uani 1 1 d . . .
N4 N 0.24919(19) 0.6117(3) 0.7332(4) 0.0640(8) Uani 1 1 d . . .
N5 N 0.0000 0.6357(3) 0.2500 0.0414(8) Uani 1 2 d S . .
N6 N 0.03857(14) 0.4127(2) 0.3247(3) 0.0391(6) Uani 1 1 d . . .
O1 O -0.08110(15) 1.1312(2) 0.0260(3) 0.0611(6) Uani 1 1 d . . .
C1 C 0.1970(2) 0.5231(3) 0.6191(4) 0.0540(8) Uani 1 1 d . . .
H1 H 0.2056 0.4271 0.6201 0.065 Uiso 1 1 calc R . .
C2 C 0.05602(17) 0.5457(3) 0.3580(3) 0.0356(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
K1 0.1031(9) 0.0330(5) 0.0495(6) 0.000 0.0179(5) 0.000
N1 0.0464(13) 0.0376(13) 0.0379(12) -0.0024(9) 0.0095(10) -0.0046(9)
N2 0.0619(16) 0.0411(14) 0.0634(15) -0.0090(12) 0.0101(14) -0.0101(12)
N3 0.0649(18) 0.0569(18) 0.0691(17) -0.0140(14) 0.0052(15) -0.0163(14)
N4 0.0579(15) 0.0649(19) 0.0544(15) -0.0053(13) -0.0035(12) -0.0103(13)
N5 0.0536(18) 0.0322(16) 0.0352(16) 0.000 0.0094(14) 0.000
N6 0.0412(12) 0.0333(13) 0.0379(11) 0.0016(9) 0.0056(9) 0.0012(9)
O1 0.0586(13) 0.0436(11) 0.0686(14) -0.0002(10) 0.0024(10) 0.0026(10)
C1 0.0561(18) 0.0465(17) 0.0525(18) 0.0028(14) 0.0072(15) 0.0009(14)
C2 0.0413(14) 0.0338(14) 0.0324(13) -0.0008(10) 0.0127(11) -0.0024(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
K1 O1 2.694(2) 2 ?
K1 O1 2.694(2) . ?
K1 N5 2.771(3) . ?
K1 O1 2.889(2) 6_576 ?
K1 O1 2.889(2) 5_575 ?
K1 N2 3.220(3) 2 ?
K1 N2 3.220(3) . ?
K1 K1 4.2275(7) 5_576 ?
K1 K1 4.2275(7) 5_575 ?
N1 C1 1.317(4) . ?
N1 N2 1.370(3) . ?
N1 C2 1.415(3) . ?
N2 N3 1.304(4) . ?
N3 N4 1.342(4) . ?
N4 C1 1.314(4) . ?
N5 C2 1.325(3) 2 ?
N5 C2 1.325(3) . ?
N6 C2 1.314(3) . ?
N6 N6 1.385(4) 2 ?
O1 K1 2.889(2) 5_575 ?
C1 H1 0.9300 . ?

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
O1 K1 O1 85.05(9) 2 . ?
O1 K1 N5 137.48(5) 2 . ?
O1 K1 N5 137.48(5) . . ?
O1 K1 O1 81.62(7) 2 6_576 ?
O1 K1 O1 114.71(7) . 6_576 ?
N5 K1 O1 79.36(5) . 6_576 ?
O1 K1 O1 114.71(7) 2 5_575 ?
O1 K1 O1 81.62(7) . 5_575 ?
N5 K1 O1 79.36(5) . 5_575 ?
O1 K1 O1 158.71(9) 6_576 5_575 ?
O1 K1 N2 165.42(6) 2 2 ?
O1 K1 N2 83.19(6) . 2 ?
N5 K1 N2 54.82(4) . 2 ?
O1 K1 N2 95.52(7) 6_576 2 ?
O1 K1 N2 72.00(7) 5_575 2 ?
O1 K1 N2 83.19(6) 2 . ?
O1 K1 N2 165.42(7) . . ?
N5 K1 N2 54.82(4) . . ?
O1 K1 N2 72.00(7) 6_576 . ?
O1 K1 N2 95.52(7) 5_575 . ?
N2 K1 N2 109.64(9) 2 . ?
O1 K1 K1 42.54(5) 2 5_576 ?
O1 K1 K1 103.34(6) . 5_576 ?
N5 K1 K1 110.08(2) . 5_576 ?
O1 K1 K1 39.08(4) 6_576 5_576 ?
O1 K1 K1 154.57(4) 5_575 5_576 ?
N2 K1 K1 133.03(5) 2 5_576 ?
N2 K1 K1 73.34(5) . 5_576 ?
O1 K1 K1 103.34(6) 2 5_575 ?
O1 K1 K1 42.54(5) . 5_575 ?
N5 K1 K1 110.08(2) . 5_575 ?
O1 K1 K1 154.57(4) 6_576 5_575 ?
O1 K1 K1 39.08(4) 5_575 5_575 ?
N2 K1 K1 73.34(5) 2 5_575 ?
N2 K1 K1 133.03(5) . 5_575 ?
K1 K1 K1 139.83(4) 5_576 5_575 ?
C1 N1 N2 108.7(2) . . ?
C1 N1 C2 131.1(2) . . ?
N2 N1 C2 120.2(2) . . ?
N3 N2 N1 104.9(2) . . ?
N3 N2 K1 141.5(2) . . ?
N1 N2 K1 112.85(16) . . ?
N2 N3 N4 111.1(3) . . ?
C1 N4 N3 106.4(3) . . ?
C2 N5 C2 98.6(3) 2 . ?
C2 N5 K1 130.72(14) 2 . ?
C2 N5 K1 130.72(14) . . ?
C2 N6 N6 103.72(14) . 2 ?
K1 O1 K1 98.38(7) . 5_575 ?
N4 C1 N1 108.9(3) . . ?
N4 C1 H1 125.5 . . ?
N1 C1 H1 125.5 . . ?
N6 C2 N5 117.0(2) . . ?
N6 C2 N1 122.1(2) . . ?
N5 C2 N1 120.9(2) . . ?

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
C1 N1 N2 N3 0.3(3) . . . . ?
C2 N1 N2 N3 178.8(2) . . . . ?
C1 N1 N2 K1 172.87(18) . . . . ?
C2 N1 N2 K1 -8.6(3) . . . . ?
O1 K1 N2 N3 -12.9(3) 2 . . . ?
O1 K1 N2 N3 23.5(5) . . . . ?
N5 K1 N2 N3 174.2(4) . . . . ?
O1 K1 N2 N3 -96.3(3) 6_576 . . . ?
O1 K1 N2 N3 101.4(3) 5_575 . . . ?
N2 K1 N2 N3 174.2(4) 2 . . . ?
K1 K1 N2 N3 -55.3(3) 5_576 . . . ?
K1 K1 N2 N3 89.0(3) 5_575 . . . ?
O1 K1 N2 N1 178.65(19) 2 . . . ?
O1 K1 N2 N1 -144.9(2) . . . . ?
N5 K1 N2 N1 5.78(15) . . . . ?
O1 K1 N2 N1 95.29(18) 6_576 . . . ?
O1 K1 N2 N1 -67.05(19) 5_575 . . . ?
N2 K1 N2 N1 5.78(15) 2 . . . ?
K1 K1 N2 N1 136.28(19) 5_576 . . . ?
K1 K1 N2 N1 -79.44(19) 5_575 . . . ?
N1 N2 N3 N4 -0.4(3) . . . . ?
K1 N2 N3 N4 -169.4(2) . . . . ?
N2 N3 N4 C1 0.4(4) . . . . ?
O1 K1 N5 C2 166.17(15) 2 . . 2 ?
O1 K1 N5 C2 -13.83(15) . . . 2 ?
O1 K1 N5 C2 101.28(14) 6_576 . . 2 ?
O1 K1 N5 C2 -78.72(14) 5_575 . . 2 ?
N2 K1 N5 C2 -3.33(14) 2 . . 2 ?
N2 K1 N5 C2 176.67(14) . . . 2 ?
K1 K1 N5 C2 125.82(13) 5_576 . . 2 ?
K1 K1 N5 C2 -54.18(13) 5_575 . . 2 ?
O1 K1 N5 C2 -13.83(15) 2 . . . ?
O1 K1 N5 C2 166.17(15) . . . . ?
O1 K1 N5 C2 -78.72(14) 6_576 . . . ?
O1 K1 N5 C2 101.28(14) 5_575 . . . ?
N2 K1 N5 C2 176.67(14) 2 . . . ?
N2 K1 N5 C2 -3.33(14) . . . . ?
K1 K1 N5 C2 -54.18(13) 5_576 . . . ?
K1 K1 N5 C2 125.82(13) 5_575 . . . ?
O1 K1 O1 K1 115.91(9) 2 . . 5_575 ?
N5 K1 O1 K1 -64.09(9) . . . 5_575 ?
O1 K1 O1 K1 -165.69(6) 6_576 . . 5_575 ?
O1 K1 O1 K1 0.0 5_575 . . 5_575 ?
N2 K1 O1 K1 -72.72(7) 2 . . 5_575 ?
N2 K1 O1 K1 79.6(3) . . . 5_575 ?
K1 K1 O1 K1 154.59(5) 5_576 . . 5_575 ?
N3 N4 C1 N1 -0.3(3) . . . . ?
N2 N1 C1 N4 0.0(3) . . . . ?
C2 N1 C1 N4 -178.3(2) . . . . ?
N6 N6 C2 N5 0.2(3) 2 . . . ?
N6 N6 C2 N1 179.7(2) 2 . . . ?
K1 N5 C2 N6 179.91(14) . . . . ?
K1 N5 C2 N1 0.4(3) . . . . ?
K1 N5 C2 C2 180.0 . . . 2 ?
C1 N1 C2 N6 5.2(4) . . . . ?
N2 N1 C2 N6 -172.9(2) . . . . ?
C1 N1 C2 N5 -175.3(3) . . . . ?
N2 N1 C2 N5 6.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.075
