# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_160508d
_database_code_depnum_ccdc_archive 'CCDC 1479231'
_audit_update_record             
;
2016-05-11 deposited with the CCDC.
2016-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H6 N10 O2'
_chemical_formula_weight         202.17

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   4.7510(3)
_cell_length_b                   5.9102(4)
_cell_length_c                   6.7024(5)
_cell_angle_alpha                98.6820(10)
_cell_angle_beta                 90.7020(10)
_cell_angle_gamma                109.077(2)
_cell_volume                     175.44(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    776
_cell_measurement_theta_min      3.082
_cell_measurement_theta_max      28.201

_exptl_crystal_description       white
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             104
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9299
_exptl_absorpt_correction_T_max  0.9555
_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            888
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         24.99
_reflns_number_total             609
_reflns_number_gt                561
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.1167P)²+0.0066P] 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     SHELXL
_refine_ls_extinction_coef       2.1(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         609
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.1369
_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 0.3407(3) 0.7148(3) 0.1443(2) 0.0215(6) Uani 1 1 d . . .
N2 N 0.1888(3) 0.8429(3) 0.0714(2) 0.0257(6) Uani 1 1 d . . .
N3 N 0.1795(3) 0.7867(3) -0.1256(3) 0.0265(6) Uani 1 1 d . . .
N4 N 0.3210(4) 0.6276(3) -0.1819(2) 0.0255(6) Uani 1 1 d . . .
N5 N 0.9522(3) 0.8741(3) 0.5113(2) 0.0273(6) Uani 1 1 d . . .
H5A H 1.0759 0.8042 0.4513 0.041 Uiso 1 1 calc R . .
H5B H 0.7683 0.7997 0.4544 0.041 Uiso 1 1 calc R . .
H5C H 0.9532 0.8626 0.6421 0.041 Uiso 1 1 calc R . .
O1 O 0.3801(3) 0.7246(2) 0.34070(19) 0.0308(6) Uani 1 1 d . . .
C1 C 0.4202(4) 0.5826(3) -0.0111(3) 0.0206(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
N1 0.0225(8) 0.0248(9) 0.0180(10) -0.0019(6) -0.0011(6) 0.0113(6)
N2 0.0262(9) 0.0262(10) 0.0280(11) 0.0014(7) -0.0014(7) 0.0143(7)
N3 0.0292(9) 0.0282(10) 0.0263(10) 0.0037(7) 0.0001(7) 0.0156(7)
N4 0.0309(10) 0.0277(10) 0.0213(10) 0.0022(7) -0.0008(7) 0.0151(7)
N5 0.0301(10) 0.0381(11) 0.0178(10) -0.0018(7) 0.0004(7) 0.0196(7)
O1 0.0320(9) 0.0488(10) 0.0153(9) -0.0044(7) -0.0025(6) 0.0228(7)
C1 0.0230(9) 0.0209(10) 0.0171(10) -0.0004(7) 0.0000(7) 0.0076(7)

_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
N1 O1 1.3172(19) . ?
N1 N2 1.339(2) . ?
N1 C1 1.339(2) . ?
N2 N3 1.308(2) . ?
N3 N4 1.338(2) . ?
N4 C1 1.328(3) . ?
N5 N5 1.440(3) 2_776 ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
C1 C1 1.441(4) 2_665 ?

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 N1 N2 120.71(15) . . ?
O1 N1 C1 130.42(16) . . ?
N2 N1 C1 108.81(16) . . ?
N3 N2 N1 105.65(15) . . ?
N2 N3 N4 111.61(15) . . ?
C1 N4 N3 105.60(14) . . ?
N5 N5 H5A 109.5 2_776 . ?
N5 N5 H5B 109.5 2_776 . ?
H5A N5 H5B 109.5 . . ?
N5 N5 H5C 109.5 2_776 . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
N4 C1 N1 108.33(17) . . ?
N4 C1 C1 127.6(2) . 2_665 ?
N1 C1 C1 124.1(2) . 2_665 ?

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
O1 N1 N2 N3 -177.55(13) . . . . ?
C1 N1 N2 N3 -0.10(19) . . . . ?
N1 N2 N3 N4 -0.23(18) . . . . ?
N2 N3 N4 C1 0.46(18) . . . . ?
N3 N4 C1 N1 -0.50(18) . . . . ?
N3 N4 C1 C1 178.1(2) . . . 2_665 ?
O1 N1 C1 N4 177.50(14) . . . . ?
N2 N1 C1 N4 0.4(2) . . . . ?
O1 N1 C1 C1 -1.1(3) . . . 2_665 ?
N2 N1 C1 C1 -178.23(18) . . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1479256'
_audit_update_record             
;
2016-05-11 deposited with the CCDC.
2016-11-06 downloaded from the CCDC.
;
_audit_creation_date             2016-05-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C2 N8 O2, H6 N2'
_chemical_formula_sum            'C2 H6 N10 O2'
_chemical_formula_weight         202.17
_chemical_melting_point          ?
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   4.7498(9)
_cell_length_b                   5.8928(12)
_cell_length_c                   6.7042(13)
_cell_angle_alpha                98.39(3)
_cell_angle_beta                 90.89(3)
_cell_angle_gamma                109.46(3)
_cell_volume                     174.62(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1256
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      3.4217
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             104
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2312
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.72
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.8592
	          2theta: -20.1981
scan:
	Number of images: 334
	           Slice: -110.0000 - 57.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.8592
	          2theta: -20.1981
scan:
	Number of images: 274
	           Slice: -80.0000 - 57.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 44.8592
	          2theta: -20.1981
scan:
	Number of images: 240
	           Slice: -110.0000 - 10.0000
	     Image width: 0.5000
	        Exp time: 1.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.8592
	          2theta: -20.1981
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             2389
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0722
_diffrn_orient_matrix_UB_12      0.1587
_diffrn_orient_matrix_UB_13      -0.0472
_diffrn_orient_matrix_UB_21      0.0770
_diffrn_orient_matrix_UB_22      0.0508
_diffrn_orient_matrix_UB_23      0.0936
_diffrn_orient_matrix_UB_31      0.0791
_diffrn_orient_matrix_UB_32      -0.0190
_diffrn_orient_matrix_UB_33      -0.0404
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           90.0000
_diffrn_source_power             4.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                772
_reflns_number_total             795
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         795
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0362P)²+0.0959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0868
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
2.a Riding coordinates:
 N2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
O1 O 0.1246(2) 0.78221(18) 0.65761(13) 0.0157(2) Uani 1 d . . .
N2 N 0.4503(3) 0.3730(2) 1.51210(16) 0.0141(3) Uani 1 d . . .
H2A H 0.4670 0.3578 1.6339 0.017 Uiso 1 d . . R
H2B H 0.2713 0.3028 1.4671 0.017 Uiso 1 d . . R
H2C H 0.5637 0.3090 1.4495 0.017 Uiso 1 d . . R
N3 N 0.3123(2) 0.65725(19) 0.92647(17) 0.0130(3) Uani 1 d . . .
N4 N 0.1626(2) 0.78766(19) 0.85439(16) 0.0108(3) Uani 1 d . . .
N5 N 0.1761(2) 0.8693(2) 1.18218(17) 0.0133(3) Uani 1 d . . .
C6 C 0.0794(3) 0.9170(2) 1.01093(19) 0.0106(3) Uani 1 d . . .
N7 N 0.3190(2) 0.70965(19) 1.12447(17) 0.0137(3) Uani 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
O1 0.0163(5) 0.0257(5) 0.0072(5) 0.0002(4) -0.0006(3) 0.0111(4)
N2 0.0147(5) 0.0189(6) 0.0105(5) 0.0008(4) 0.0002(4) 0.0087(4)
N3 0.0120(5) 0.0128(5) 0.0153(6) 0.0020(4) -0.0016(4) 0.0057(4)
N4 0.0105(5) 0.0120(5) 0.0103(5) 0.0011(4) -0.0004(4) 0.0046(4)
N5 0.0143(5) 0.0141(5) 0.0131(5) 0.0031(4) 0.0001(4) 0.0065(4)
C6 0.0098(6) 0.0101(6) 0.0108(6) 0.0013(4) 0.0007(4) 0.0023(5)
N7 0.0139(5) 0.0132(5) 0.0151(5) 0.0033(4) -0.0002(4) 0.0056(4)

_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
O1 N4 1.3230(14) . ?
N2 N2 1.446(2) 2_668 ?
N2 H2A 0.8400 . ?
N2 H2B 0.8400 . ?
N2 H2C 0.8401 . ?
N3 N4 1.3387(15) . ?
N3 N7 1.3157(16) . ?
N4 C6 1.3486(16) . ?
N5 C6 1.3314(17) . ?
N5 N7 1.3499(16) . ?
C6 C6 1.441(2) 2_577 ?

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
N2 N2 H2A 111.3 2_668 . ?
N2 N2 H2B 110.6 2_668 . ?
N2 N2 H2C 107.5 2_668 . ?
H2A N2 H2B 109.4 . . ?
H2A N2 H2C 107.1 . . ?
H2B N2 H2C 111.0 . . ?
N7 N3 N4 105.61(10) . . ?
O1 N4 N3 120.90(10) . . ?
O1 N4 C6 130.11(11) . . ?
N3 N4 C6 108.95(11) . . ?
C6 N5 N7 105.24(11) . . ?
N4 C6 C6 124.04(14) . 2_577 ?
N5 C6 N4 108.51(11) . . ?
N5 C6 C6 127.42(14) . 2_577 ?
N3 N7 N5 111.69(11) . . ?

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
O1 N4 C6 N5 -177.70(11) . . . . ?
O1 N4 C6 C6 0.5(2) . . . 2_577 ?
N3 N4 C6 N5 0.06(14) . . . . ?
N3 N4 C6 C6 178.26(14) . . . 2_577 ?
N4 N3 N7 N5 0.36(14) . . . . ?
C6 N5 N7 N3 -0.33(14) . . . . ?
N7 N3 N4 O1 177.75(10) . . . . ?
N7 N3 N4 C6 -0.26(13) . . . . ?
N7 N5 C6 N4 0.15(14) . . . . ?
N7 N5 C6 C6 -177.97(15) . . . 2_577 ?

_olex2_submission_special_instructions 'No special instructions were received'
