# Electronic Supplementary Material (ESI) for RSC Advances.
# 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/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_xb7001_0m
_database_code_depnum_ccdc_archive 'CCDC 966224'
_audit_update_record             
;
2015-06-18 deposited with the CCDC.
2015-07-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Dipotassium 3,4-Bis(3-dinitromethylfurazan-4-oxy)furazan'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 K2 N10 O13'
_chemical_formula_weight         522.38

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'
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                   13.2796(19)
_cell_length_b                   6.9892(10)
_cell_length_c                   18.484(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.019(2)
_cell_angle_gamma                90.00
_cell_volume                     1664.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    877
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      23.30

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8079
_exptl_absorpt_correction_T_max  0.8756
_exptl_absorpt_process_details   ?

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3992
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.08
_reflns_number_total             1470
_reflns_number_gt                1144
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0567P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0039(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1470
_refine_ls_number_parameters     151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
K1 K 0.93794(5) 1.24656(8) 0.51999(4) 0.0376(3) Uani 1 1 d . . .
N1 N 0.72151(16) 0.9517(3) 0.58531(13) 0.0324(6) Uani 1 1 d . . .
N2 N 0.86688(17) 0.7495(3) 0.57932(13) 0.0296(5) Uani 1 1 d . . .
N3 N 0.63620(17) 0.5616(3) 0.61283(13) 0.0364(6) Uani 1 1 d . . .
N4 N 0.72337(17) 0.3696(3) 0.70696(14) 0.0411(6) Uani 1 1 d . . .
N5 N 0.91095(19) 0.1848(4) 0.73173(18) 0.0544(8) Uani 1 1 d . . .
O1 O 0.91548(14) 0.8787(3) 0.55680(12) 0.0439(5) Uani 1 1 d . . .
O2 O 0.89965(15) 0.5808(3) 0.58278(12) 0.0438(6) Uani 1 1 d . . .
O3 O 0.75858(14) 1.0935(3) 0.56003(12) 0.0451(6) Uani 1 1 d . . .
O4 O 0.63304(14) 0.9586(3) 0.59637(12) 0.0458(6) Uani 1 1 d . . .
O5 O 0.62968(13) 0.4049(3) 0.65785(11) 0.0406(5) Uani 1 1 d . . .
O6 O 0.88632(13) 0.5179(2) 0.72832(11) 0.0378(5) Uani 1 1 d . . .
O7 O 1.0000 0.0728(4) 0.7500 0.0729(12) Uani 1 2 d S . .
C1 C 0.7756(2) 0.7803(3) 0.60061(15) 0.0286(6) Uani 1 1 d . . .
C2 C 0.73193(19) 0.6198(4) 0.63304(14) 0.0287(6) Uani 1 1 d . . .
C3 C 0.78413(19) 0.4984(4) 0.69190(15) 0.0308(7) Uani 1 1 d . . .
C4 C 0.94511(19) 0.3583(4) 0.73913(15) 0.0318(7) Uani 1 1 d . . .


_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 2.695(2) . ?
K1 O2 2.711(2) 1_565 ?
K1 O1 2.812(2) 5_776 ?
K1 O3 2.867(2) . ?
K1 O3 2.8944(19) 7_676 ?
K1 O4 2.963(2) 7_676 ?
K1 O4 3.021(2) 3 ?
K1 N3 3.059(2) 3 ?
K1 N3 3.235(3) 7_666 ?
K1 N1 3.275(2) 7_676 ?
K1 O5 3.362(2) 7_666 ?
K1 O2 3.421(2) 5_776 ?
N1 O4 1.241(3) . ?
N1 O3 1.247(3) . ?
N1 C1 1.390(3) . ?
N1 K1 3.275(2) 7_676 ?
N2 O1 1.239(3) . ?
N2 O2 1.253(2) . ?
N2 C1 1.379(3) . ?
N3 C2 1.300(3) . ?
N3 O5 1.391(3) . ?
N3 K1 3.059(2) 3_445 ?
N3 K1 3.235(3) 7_666 ?
N4 C3 1.284(3) . ?
N4 O5 1.373(3) . ?
N5 C4 1.290(4) . ?
N5 O7 1.390(3) . ?
O1 K1 2.812(2) 5_776 ?
O2 K1 2.711(2) 1_545 ?
O2 K1 3.421(2) 5_776 ?
O3 K1 2.8944(19) 7_676 ?
O4 K1 2.963(2) 7_676 ?
O4 K1 3.021(2) 3_445 ?
O5 K1 3.362(2) 7_666 ?
O6 C4 1.348(3) . ?
O6 C3 1.368(3) . ?
O7 N5 1.390(3) 2_756 ?
C1 C2 1.457(3) . ?
C2 C3 1.421(3) . ?
C4 C4 1.415(5) 2_756 ?

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 O2 132.10(7) . 1_565 ?
O1 K1 O1 87.87(6) . 5_776 ?
O2 K1 O1 135.15(6) 1_565 5_776 ?
O1 K1 O3 55.19(5) . . ?
O2 K1 O3 87.55(6) 1_565 . ?
O1 K1 O3 137.23(6) 5_776 . ?
O1 K1 O3 110.87(6) . 7_676 ?
O2 K1 O3 69.31(6) 1_565 7_676 ?
O1 K1 O3 120.72(6) 5_776 7_676 ?
O3 K1 O3 64.74(6) . 7_676 ?
O1 K1 O4 144.26(6) . 7_676 ?
O2 K1 O4 69.62(6) 1_565 7_676 ?
O1 K1 O4 89.28(6) 5_776 7_676 ?
O3 K1 O4 107.99(5) . 7_676 ?
O3 K1 O4 43.24(5) 7_676 7_676 ?
O1 K1 O4 119.00(6) . 3 ?
O2 K1 O4 66.79(6) 1_565 3 ?
O1 K1 O4 76.62(6) 5_776 3 ?
O3 K1 O4 137.25(6) . 3 ?
O3 K1 O4 127.90(6) 7_676 3 ?
O4 K1 O4 94.82(6) 7_676 3 ?
O1 K1 N3 65.67(6) . 3 ?
O2 K1 N3 110.44(7) 1_565 3 ?
O1 K1 N3 62.92(6) 5_776 3 ?
O3 K1 N3 110.70(6) . 3 ?
O3 K1 N3 175.38(6) 7_676 3 ?
O4 K1 N3 141.29(6) 7_676 3 ?
O4 K1 N3 54.63(6) 3 3 ?
O1 K1 N3 61.60(6) . 7_666 ?
O2 K1 N3 147.62(6) 1_565 7_666 ?
O1 K1 N3 61.98(6) 5_776 7_666 ?
O3 K1 N3 80.12(6) . 7_666 ?
O3 K1 N3 78.36(6) 7_676 7_666 ?
O4 K1 N3 85.83(6) 7_676 7_666 ?
O4 K1 N3 138.59(6) 3 7_666 ?
N3 K1 N3 101.93(6) 3 7_666 ?
O1 K1 N1 132.02(6) . 7_676 ?
O2 K1 N1 62.50(6) 1_565 7_676 ?
O1 K1 N1 109.11(6) 5_776 7_676 ?
O3 K1 N1 86.31(6) . 7_676 ?
O3 K1 N1 22.24(5) 7_676 7_676 ?
O4 K1 N1 22.24(5) 7_676 7_676 ?
O4 K1 N1 108.65(6) 3 7_676 ?
N3 K1 N1 161.86(6) 3 7_676 ?
N3 K1 N1 86.76(6) 7_666 7_676 ?
O1 K1 O5 85.80(6) . 7_666 ?
O2 K1 O5 131.04(6) 1_565 7_666 ?
O1 K1 O5 57.45(5) 5_776 7_666 ?
O3 K1 O5 95.34(6) . 7_666 ?
O3 K1 O5 68.14(5) 7_676 7_666 ?
O4 K1 O5 63.03(5) 7_676 7_666 ?
O4 K1 O5 127.37(5) 3 7_666 ?
N3 K1 O5 113.90(6) 3 7_666 ?
N3 K1 O5 24.24(5) 7_666 7_666 ?
N1 K1 O5 68.93(5) 7_676 7_666 ?
O1 K1 O2 126.87(5) . 5_776 ?
O2 K1 O2 98.21(5) 1_565 5_776 ?
O1 K1 O2 39.00(5) 5_776 5_776 ?
O3 K1 O2 161.80(6) . 5_776 ?
O3 K1 O2 101.05(5) 7_676 5_776 ?
O4 K1 O2 58.94(5) 7_676 5_776 ?
O4 K1 O2 60.13(5) 3 5_776 ?
N3 K1 O2 83.56(6) 3 5_776 ?
N3 K1 O2 86.00(5) 7_666 5_776 ?
N1 K1 O2 81.18(5) 7_676 5_776 ?
O5 K1 O2 67.85(5) 7_666 5_776 ?
O4 N1 O3 120.4(2) . . ?
O4 N1 C1 117.6(2) . . ?
O3 N1 C1 122.0(2) . . ?
O4 N1 K1 64.62(13) . 7_676 ?
O3 N1 K1 61.47(12) . 7_676 ?
C1 N1 K1 154.65(17) . 7_676 ?
O1 N2 O2 120.0(2) . . ?
O1 N2 C1 123.2(2) . . ?
O2 N2 C1 116.8(2) . . ?
C2 N3 O5 105.8(2) . . ?
C2 N3 K1 132.66(17) . 3_445 ?
O5 N3 K1 119.91(14) . 3_445 ?
C2 N3 K1 121.52(18) . 7_666 ?
O5 N3 K1 83.01(13) . 7_666 ?
K1 N3 K1 78.07(6) 3_445 7_666 ?
C3 N4 O5 104.3(2) . . ?
C4 N5 O7 104.3(2) . . ?
N2 O1 K1 151.48(16) . . ?
N2 O1 K1 115.05(15) . 5_776 ?
K1 O1 K1 92.13(6) . 5_776 ?
N2 O2 K1 152.60(17) . 1_545 ?
N2 O2 K1 84.13(13) . 5_776 ?
K1 O2 K1 81.79(5) 1_545 5_776 ?
N1 O3 K1 145.23(15) . . ?
N1 O3 K1 96.29(14) . 7_676 ?
K1 O3 K1 115.26(6) . 7_676 ?
N1 O4 K1 93.14(15) . 7_676 ?
N1 O4 K1 129.99(17) . 3_445 ?
K1 O4 K1 85.18(6) 7_676 3_445 ?
N4 O5 N3 111.05(18) . . ?
N4 O5 K1 125.06(15) . 7_666 ?
N3 O5 K1 72.75(13) . 7_666 ?
C4 O6 C3 117.4(2) . . ?
N5 O7 N5 111.4(3) . 2_756 ?
N2 C1 N1 121.5(2) . . ?
N2 C1 C2 117.5(2) . . ?
N1 C1 C2 120.6(2) . . ?
N3 C2 C3 107.2(2) . . ?
N3 C2 C1 125.6(2) . . ?
C3 C2 C1 127.3(2) . . ?
N4 C3 O6 124.3(2) . . ?
N4 C3 C2 111.7(2) . . ?
O6 C3 C2 124.0(2) . . ?
N5 C4 O6 125.9(2) . . ?
N5 C4 C4 109.97(15) . 2_756 ?
O6 C4 C4 124.18(13) . 2_756 ?

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
O2 N2 O1 K1 177.3(2) . . . . ?
C1 N2 O1 K1 -1.9(5) . . . . ?
O2 N2 O1 K1 16.3(3) . . . 5_776 ?
C1 N2 O1 K1 -162.9(2) . . . 5_776 ?
O2 K1 O1 N2 39.8(4) 1_565 . . . ?
O1 K1 O1 N2 -162.9(4) 5_776 . . . ?
O3 K1 O1 N2 -5.9(3) . . . . ?
O3 K1 O1 N2 -40.7(4) 7_676 . . . ?
O4 K1 O1 N2 -77.1(4) 7_676 . . . ?
O4 K1 O1 N2 123.7(3) 3 . . . ?
N3 K1 O1 N2 136.0(4) 3 . . . ?
N3 K1 O1 N2 -103.8(4) 7_666 . . . ?
N1 K1 O1 N2 -48.8(4) 7_676 . . . ?
O5 K1 O1 N2 -105.3(4) 7_666 . . . ?
O2 K1 O1 N2 -163.5(3) 5_776 . . . ?
O2 K1 O1 K1 -157.30(7) 1_565 . . 5_776 ?
O1 K1 O1 K1 0.0 5_776 . . 5_776 ?
O3 K1 O1 K1 157.00(10) . . . 5_776 ?
O3 K1 O1 K1 122.21(6) 7_676 . . 5_776 ?
O4 K1 O1 K1 85.81(10) 7_676 . . 5_776 ?
O4 K1 O1 K1 -73.42(8) 3 . . 5_776 ?
N3 K1 O1 K1 -61.11(6) 3 . . 5_776 ?
N3 K1 O1 K1 59.05(6) 7_666 . . 5_776 ?
N1 K1 O1 K1 114.05(8) 7_676 . . 5_776 ?
O5 K1 O1 K1 57.52(5) 7_666 . . 5_776 ?
O2 K1 O1 K1 -0.64(9) 5_776 . . 5_776 ?
O1 N2 O2 K1 -71.4(4) . . . 1_545 ?
C1 N2 O2 K1 107.8(3) . . . 1_545 ?
O1 N2 O2 K1 -12.1(2) . . . 5_776 ?
C1 N2 O2 K1 167.1(2) . . . 5_776 ?
O4 N1 O3 K1 176.5(2) . . . . ?
C1 N1 O3 K1 -4.9(4) . . . . ?
K1 N1 O3 K1 -155.7(3) 7_676 . . . ?
O4 N1 O3 K1 -27.8(3) . . . 7_676 ?
C1 N1 O3 K1 150.8(2) . . . 7_676 ?
O1 K1 O3 N1 9.3(3) . . . . ?
O2 K1 O3 N1 -138.6(3) 1_565 . . . ?
O1 K1 O3 N1 44.4(3) 5_776 . . . ?
O3 K1 O3 N1 153.1(3) 7_676 . . . ?
O4 K1 O3 N1 153.7(3) 7_676 . . . ?
O4 K1 O3 N1 -87.5(3) 3 . . . ?
N3 K1 O3 N1 -27.7(3) 3 . . . ?
N3 K1 O3 N1 71.4(3) 7_666 . . . ?
N1 K1 O3 N1 158.8(3) 7_676 . . . ?
O5 K1 O3 N1 90.4(3) 7_666 . . . ?
O2 K1 O3 N1 112.3(3) 5_776 . . . ?
O1 K1 O3 K1 -143.88(11) . . . 7_676 ?
O2 K1 O3 K1 68.23(8) 1_565 . . 7_676 ?
O1 K1 O3 K1 -108.78(9) 5_776 . . 7_676 ?
O3 K1 O3 K1 0.0 7_676 . . 7_676 ?
O4 K1 O3 K1 0.58(9) 7_676 . . 7_676 ?
O4 K1 O3 K1 119.36(9) 3 . . 7_676 ?
N3 K1 O3 K1 179.17(7) 3 . . 7_676 ?
N3 K1 O3 K1 -81.71(8) 7_666 . . 7_676 ?
N1 K1 O3 K1 5.64(7) 7_676 . . 7_676 ?
O5 K1 O3 K1 -62.77(7) 7_666 . . 7_676 ?
O2 K1 O3 K1 -40.9(2) 5_776 . . 7_676 ?
O3 N1 O4 K1 26.9(2) . . . 7_676 ?
C1 N1 O4 K1 -151.7(2) . . . 7_676 ?
O3 N1 O4 K1 113.3(2) . . . 3_445 ?
C1 N1 O4 K1 -65.4(3) . . . 3_445 ?
K1 N1 O4 K1 86.33(16) 7_676 . . 3_445 ?
C3 N4 O5 N3 -0.5(3) . . . . ?
C3 N4 O5 K1 82.7(2) . . . 7_666 ?
C2 N3 O5 N4 0.8(3) . . . . ?
K1 N3 O5 N4 -166.45(16) 3_445 . . . ?
K1 N3 O5 N4 121.66(18) 7_666 . . . ?
C2 N3 O5 K1 -120.8(2) . . . 7_666 ?
K1 N3 O5 K1 71.89(12) 3_445 . . 7_666 ?
C4 N5 O7 N5 -0.34(15) . . . 2_756 ?
O1 N2 C1 N1 12.2(4) . . . . ?
O2 N2 C1 N1 -167.0(2) . . . . ?
O1 N2 C1 C2 -174.0(2) . . . . ?
O2 N2 C1 C2 6.8(3) . . . . ?
O4 N1 C1 N2 169.7(2) . . . . ?
O3 N1 C1 N2 -8.9(4) . . . . ?
K1 N1 C1 N2 81.3(4) 7_676 . . . ?
O4 N1 C1 C2 -3.9(4) . . . . ?
O3 N1 C1 C2 177.4(2) . . . . ?
K1 N1 C1 C2 -92.4(4) 7_676 . . . ?
O5 N3 C2 C3 -0.8(3) . . . . ?
K1 N3 C2 C3 164.15(18) 3_445 . . . ?
K1 N3 C2 C3 -92.2(2) 7_666 . . . ?
O5 N3 C2 C1 179.4(2) . . . . ?
K1 N3 C2 C1 -15.7(4) 3_445 . . . ?
K1 N3 C2 C1 87.9(3) 7_666 . . . ?
N2 C1 C2 N3 -130.3(3) . . . . ?
N1 C1 C2 N3 43.7(4) . . . . ?
N2 C1 C2 C3 49.9(4) . . . . ?
N1 C1 C2 C3 -136.2(3) . . . . ?
O5 N4 C3 O6 179.4(2) . . . . ?
O5 N4 C3 C2 0.0(3) . . . . ?
C4 O6 C3 N4 47.0(4) . . . . ?
C4 O6 C3 C2 -133.6(3) . . . . ?
N3 C2 C3 N4 0.5(3) . . . . ?
C1 C2 C3 N4 -179.6(3) . . . . ?
N3 C2 C3 O6 -178.9(2) . . . . ?
C1 C2 C3 O6 0.9(4) . . . . ?
O7 N5 C4 O6 -178.9(2) . . . . ?
O7 N5 C4 C4 0.8(4) . . . 2_756 ?
C3 O6 C4 N5 -14.4(4) . . . . ?
C3 O6 C4 C4 165.8(3) . . . 2_756 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.079
_exptl_crystal_recrystallization_method 'Vapour Deposition'
