# 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 2018

####################################################################### 
# 
# 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 1817250'
_audit_update_record             
;
2018-01-16 deposited with the CCDC.
2018-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H2 N6'
_chemical_formula_weight         122.11

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   5.4334(7)
_cell_length_b                   6.5582(9)
_cell_length_c                   13.8317(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     492.87(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2362
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      27.27

_exptl_crystal_description       cuboid
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_F_000             248
_exptl_transmission_factor_min   0.982
_exptl_transmission_factor_max   0.988
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.124
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4153
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.945
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_full        25.046
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             872
_reflns_number_gt                835
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.615
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1115P)²+2.3459P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         872
_refine_ls_number_parameters     83
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0886
_refine_ls_wR_factor_ref         0.2426
_refine_ls_wR_factor_gt          0.2403
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      1.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1046(17) 1.0859(12) 0.9361(6) 0.058(2) Uani 1 1 d . U . . .
N2 N -0.1652(13) 0.8127(11) 0.9388(5) 0.0416(17) Uani 1 1 d . . . . .
N3 N 0.2702(13) 1.0117(11) 0.8780(5) 0.0406(17) Uani 1 1 d . . . . .
N4 N 0.0000(14) 0.7239(12) 0.8785(5) 0.0477(19) Uani 1 1 d . . . . .
N5 N 0.3296(18) 0.6917(13) 0.7886(6) 0.062(2) Uani 1 1 d . . . . .
N6 N 0.1901(16) 0.5233(11) 0.7827(5) 0.052(2) Uani 1 1 d . . . . .
C1 C -0.1101(14) 0.9957(12) 0.9670(5) 0.0336(17) Uani 1 1 d . U . . .
H1A H -0.2157 1.0660 1.0081 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2097(12) 0.8210(10) 0.8488(4) 0.0238(14) Uani 1 1 d . . . . .
C3 C -0.0084(16) 0.5415(11) 0.8376(5) 0.0326(16) Uani 1 1 d . . . . .
H3B H -0.1311 0.4442 0.8458 0.039 Uiso 1 1 calc R U . . .


_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 N3 1.300(11) . ?
N1 C1 1.376(12) . ?
N2 C1 1.297(10) . ?
N2 N4 1.357(10) . ?
N3 C2 1.355(10) . ?
N4 C3 1.324(10) . ?
N4 C2 1.369(10) . ?
N5 C2 1.356(10) . ?
N5 N6 1.342(12) . ?
N6 C3 1.324(12) . ?
C1 H1A 0.9300 . ?
C3 H3B 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
N3 N1 C1 128.1(8) . . ?
C1 N2 N4 115.4(7) . . ?
N1 N3 C2 111.2(7) . . ?
C3 N4 N2 128.9(7) . . ?
C3 N4 C2 108.7(7) . . ?
N2 N4 C2 122.4(7) . . ?
C2 N5 N6 106.3(8) . . ?
C3 N6 N5 110.6(7) . . ?
N2 C1 N1 120.0(7) . . ?
N2 C1 H1A 120.0 . . ?
N1 C1 H1A 120.0 . . ?
N3 C2 N5 130.1(7) . . ?
N3 C2 N4 122.8(7) . . ?
N5 C2 N4 107.0(7) . . ?
N6 C3 N4 107.4(7) . . ?
N6 C3 H3B 126.3 . . ?
N4 C3 H3B 126.3 . . ?

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
C1 N1 N3 C2 -0.6(12) . . . . ?
C1 N2 N4 C3 -179.1(7) . . . . ?
C1 N2 N4 C2 -0.4(10) . . . . ?
C2 N5 N6 C3 -0.9(9) . . . . ?
N4 N2 C1 N1 -0.4(11) . . . . ?
N3 N1 C1 N2 1.0(13) . . . . ?
N1 N3 C2 N5 179.6(8) . . . . ?
N1 N3 C2 N4 -0.2(10) . . . . ?
N6 N5 C2 N3 -179.2(7) . . . . ?
N6 N5 C2 N4 0.6(8) . . . . ?
C3 N4 C2 N3 179.7(7) . . . . ?
N2 N4 C2 N3 0.8(11) . . . . ?
C3 N4 C2 N5 -0.2(8) . . . . ?
N2 N4 C2 N5 -179.1(7) . . . . ?
N5 N6 C3 N4 0.8(9) . . . . ?
N2 N4 C3 N6 178.4(7) . . . . ?
C2 N4 C3 N6 -0.4(8) . . . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.108



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1883370'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2018-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H2 Cl N7'
_chemical_formula_weight         171.57

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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.5145(11)
_cell_length_b                   6.2774(9)
_cell_length_c                   13.7315(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     647.74(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4824
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      28.30

_exptl_crystal_description       cube
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   0.925
_exptl_transmission_factor_max   0.949
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.525
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7415
_diffrn_reflns_av_unetI/netI     0.0090
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.967
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             869
_reflns_number_gt                814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_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-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+0.1282P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         869
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.27120(6) 0.250000 -0.21909(3) 0.0464(2) Uani 1 2 d S T P . .
N6 N 0.28395(16) 0.250000 -0.02401(9) 0.0304(3) Uani 1 2 d S T P . .
N5 N 0.10515(17) 0.250000 -0.00551(10) 0.0345(3) Uani 1 2 d S T P . .
N2 N 0.54663(19) 0.250000 -0.09387(11) 0.0430(4) Uani 1 2 d S T P . .
N4 N 0.2059(2) 0.250000 0.16418(11) 0.0422(4) Uani 1 2 d S T P . .
N1 N 0.57329(19) 0.250000 0.00448(12) 0.0448(4) Uani 1 2 d S T P . .
N7 N -0.0897(2) 0.250000 0.12341(11) 0.0480(4) Uani 1 2 d S T P . .
H7A H -0.178309 0.250000 0.083758 0.058 Uiso 1 2 calc R U P . .
H7B H -0.108195 0.250000 0.185223 0.058 Uiso 1 2 calc R U P . .
N3 N 0.3707(2) 0.250000 0.14191(10) 0.0431(4) Uani 1 2 d S T P . .
C3 C 0.0758(2) 0.250000 0.08917(11) 0.0347(3) Uani 1 2 d S T P . .
C1 C 0.3721(2) 0.250000 -0.11002(12) 0.0348(3) Uani 1 2 d S T P . .
C2 C 0.4129(2) 0.250000 0.04509(11) 0.0354(4) Uani 1 2 d S T P . .


_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
Cl1 C1 1.6786(17) . ?
N6 C2 1.3561(18) . ?
N6 C1 1.354(2) . ?
N6 N5 1.3674(17) . ?
N5 C3 1.319(2) . ?
N2 C1 1.330(2) . ?
N2 N1 1.365(2) . ?
N4 N3 1.276(2) . ?
N4 C3 1.420(2) . ?
N1 C2 1.328(2) . ?
N7 C3 1.330(2) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N3 C2 1.367(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
C2 N6 C1 105.13(13) . . ?
C2 N6 N5 124.89(13) . . ?
C1 N6 N5 129.98(13) . . ?
C3 N5 N6 110.34(13) . . ?
C1 N2 N1 108.03(14) . . ?
N3 N4 C3 119.64(14) . . ?
C2 N1 N2 106.39(14) . . ?
C3 N7 H7A 120.0 . . ?
C3 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
N4 N3 C2 117.28(14) . . ?
N5 C3 N7 120.35(15) . . ?
N5 C3 N4 126.85(15) . . ?
N7 C3 N4 112.80(14) . . ?
N2 C1 N6 109.68(14) . . ?
N2 C1 Cl1 126.44(13) . . ?
N6 C1 Cl1 123.88(13) . . ?
N1 C2 N6 110.77(15) . . ?
N1 C2 N3 128.23(15) . . ?
N6 C2 N3 121.00(15) . . ?

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
_geom_hbond_publ_flag
N7 H7B N3 0.86 2.38 3.236(2) 174.5 6_556 yes
N7 H7B N4 0.86 2.50 3.296(2) 155.2 6_556 yes
N7 H7A N1 0.86 2.16 3.013(2) 171.0 1_455 yes
N7 H7B N3 0.86 2.38 3.236(2) 174.5 6_556 yes
N7 H7B N4 0.86 2.50 3.296(2) 155.2 6_556 yes
N7 H7A N1 0.86 2.16 3.013(2) 171.0 1_455 yes
N7 H7B N3 0.86 2.38 3.236(2) 174.5 6_556 yes
N7 H7B N4 0.86 2.50 3.296(2) 155.2 6_556 yes
N7 H7A N1 0.86 2.16 3.013(2) 171.0 1_455 yes
N7 H7A N1 0.86 2.16 3.013(2) 171.0 1_455 yes
N7 H7B N4 0.86 2.50 3.296(2) 155.2 6_556 yes
N7 H7B N3 0.86 2.38 3.236(2) 174.5 6_556 yes
N7 H7A N1 0.86 2.16 3.013(2) 171.0 1_455 yes
N7 H7B N4 0.86 2.50 3.296(2) 155.2 6_556 yes
N7 H7B N3 0.86 2.38 3.236(2) 174.5 6_556 yes

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.043



