# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_20170420nlg1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1829898'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-12-21 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            'C6 H2 N14 O2'
_chemical_formula_weight         302.22

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'
Ag Ag -0.8971 1.1015 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.1954(13)
_cell_length_b                   9.278(2)
_cell_length_c                   9.776(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.993(6)
_cell_angle_gamma                90
_cell_volume                     561.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2809
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      28.52
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.146
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.974
_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      123(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            3460
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_full        25.006
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             983
_reflns_number_gt                903
_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)+(0.0804P)²+1.5032P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         983
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1884
_refine_ls_wR_factor_gt          0.1858
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_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
C1 C 0.8447(5) 0.7179(4) 0.2566(3) 0.0141(8) Uani 1 1 d . . . . .
C2 C 0.6377(5) 0.6423(4) 0.2372(3) 0.0147(8) Uani 1 1 d . . . . .
C3 C 0.5122(6) 0.5634(4) 0.3312(4) 0.0164(8) Uani 1 1 d . . . . .
N1 N 0.9444(5) 0.7523(3) 0.3731(3) 0.0175(7) Uani 1 1 d . . . . .
N2 N 1.1225(5) 0.8299(3) 0.3384(3) 0.0194(7) Uani 1 1 d . . . . .
N3 N 1.1291(5) 0.8404(3) 0.2066(3) 0.0183(7) Uani 1 1 d . . . . .
N4 N 0.9559(4) 0.7696(3) 0.1534(3) 0.0151(7) Uani 1 1 d . . . . .
H4A H 0.9353 0.7549 0.0567 0.018 Uiso 1 1 d R U . . .
N5 N 0.5413(5) 0.6414(3) 0.1168(3) 0.0188(7) Uani 1 1 d . . . . .
N6 N 0.3384(5) 0.5160(3) 0.2653(3) 0.0192(7) Uani 1 1 d . . . . .
N7 N 0.5673(5) 0.5405(3) 0.4718(3) 0.0172(7) Uani 1 1 d . . . . .
O1 O 0.3541(4) 0.5622(3) 0.1334(3) 0.0217(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
C1 N1 1.316(5) . ?
C1 N4 1.330(4) . ?
C1 C2 1.468(5) . ?
C2 N5 1.302(5) . ?
C2 C3 1.427(5) . ?
C3 N6 1.311(5) . ?
C3 N7 1.421(5) . ?
N1 N2 1.370(4) . ?
N2 N3 1.295(4) . ?
N3 N4 1.347(4) . ?
N4 H4A 0.9596 . ?
N5 O1 1.387(4) . ?
N6 O1 1.365(4) . ?
N7 N7 1.263(6) 3_666 ?

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
N1 C1 N4 109.2(3) . . ?
N1 C1 C2 127.5(3) . . ?
N4 C1 C2 123.2(3) . . ?
N5 C2 C3 109.6(3) . . ?
N5 C2 C1 119.5(3) . . ?
C3 C2 C1 130.9(3) . . ?
N6 C3 N7 126.2(3) . . ?
N6 C3 C2 108.2(3) . . ?
N7 C3 C2 125.6(3) . . ?
C1 N1 N2 105.7(3) . . ?
N3 N2 N1 109.8(3) . . ?
N2 N3 N4 107.2(3) . . ?
C1 N4 N3 108.0(3) . . ?
C1 N4 H4A 129.9 . . ?
N3 N4 H4A 121.8 . . ?
C2 N5 O1 104.9(3) . . ?
C3 N6 O1 105.9(3) . . ?
N7 N7 C3 111.7(4) 3_666 . ?
N6 O1 N5 111.4(2) . . ?

_refine_diff_density_max         0.485
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_20170420nlg2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1829902'
_audit_update_record             
;
2018-03-15 deposited with the CCDC.
2018-12-21 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            'C6 H2 N14 O2'
_chemical_formula_weight         302.22

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.7955(12)
_cell_length_b                   9.7961(19)
_cell_length_c                   19.767(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.904(7)
_cell_angle_gamma                90
_cell_volume                     1120.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3651
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      28.37
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.146
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.984
_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            8433
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.063
_diffrn_reflns_theta_max         28.432
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2793
_reflns_number_gt                2265
_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)+(0.0612P)²+0.5204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2793
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1381
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
C1 C 0.1502(3) 0.73529(17) 0.62756(8) 0.0136(3) Uani 1 1 d . . . . .
C2 C 0.3592(3) 0.65748(16) 0.61684(8) 0.0137(3) Uani 1 1 d . . . . .
C3 C 0.5300(3) 0.58727(17) 0.65928(8) 0.0147(3) Uani 1 1 d . . . . .
C4 C 0.1317(3) 0.73455(16) 0.88277(8) 0.0133(3) Uani 1 1 d . . . . .
C5 C 0.3429(3) 0.65422(16) 0.88765(8) 0.0139(3) Uani 1 1 d . . . . .
C6 C 0.4759(3) 0.60285(16) 0.83466(8) 0.0137(3) Uani 1 1 d . . . . .
N1 N 0.0596(2) 0.77541(14) 0.68520(7) 0.0152(3) Uani 1 1 d . . . . .
H1 H 0.0932 0.7519 0.7305 0.018 Uiso 1 1 d R U . . .
N2 N -0.1324(3) 0.84858(15) 0.66967(7) 0.0186(3) Uani 1 1 d . . . . .
N3 N -0.1563(3) 0.85180(15) 0.60389(7) 0.0191(3) Uani 1 1 d . . . . .
N4 N 0.0171(3) 0.78200(14) 0.57603(7) 0.0163(3) Uani 1 1 d . . . . .
N5 N 0.4147(3) 0.64268(15) 0.55391(7) 0.0179(3) Uani 1 1 d . . . . .
N6 N 0.6839(3) 0.53315(16) 0.62081(7) 0.0183(3) Uani 1 1 d . . . . .
N7 N 0.5703(3) 0.56528(15) 0.72912(7) 0.0176(3) Uani 1 1 d . . . . .
N8 N 0.4272(3) 0.62421(14) 0.76443(7) 0.0149(3) Uani 1 1 d . . . . .
N9 N 0.6535(3) 0.53554(15) 0.86124(7) 0.0178(3) Uani 1 1 d . . . . .
N10 N 0.4400(3) 0.61845(15) 0.94588(7) 0.0175(3) Uani 1 1 d . . . . .
N11 N 0.0323(3) 0.78004(14) 0.82565(7) 0.0155(3) Uani 1 1 d . . . . .
N12 N -0.1548(3) 0.85196(15) 0.84381(7) 0.0187(3) Uani 1 1 d . . . . .
N13 N -0.1703(3) 0.84949(15) 0.90939(7) 0.0186(3) Uani 1 1 d . . . . .
N14 N 0.0098(3) 0.77603(15) 0.93450(7) 0.0160(3) Uani 1 1 d . . . . .
H14 H 0.0214 0.7591 0.9777 0.019 Uiso 1 1 d R U . . .
O1 O 0.6146(2) 0.56672(13) 0.55600(6) 0.0195(3) Uani 1 1 d . . . . .
O2 O 0.6326(2) 0.54466(13) 0.92993(6) 0.0203(3) 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
C1 N4 1.328(2) . ?
C1 N1 1.338(2) . ?
C1 C2 1.455(2) . ?
C2 N5 1.309(2) . ?
C2 C3 1.440(2) . ?
C3 N6 1.313(2) . ?
C3 N7 1.405(2) . ?
C4 N11 1.319(2) . ?
C4 N14 1.335(2) . ?
C4 C5 1.454(2) . ?
C5 N10 1.303(2) . ?
C5 C6 1.424(2) . ?
C6 N9 1.310(2) . ?
C6 N8 1.418(2) . ?
N1 N2 1.346(2) . ?
N1 H1 0.9348 . ?
N2 N3 1.301(2) . ?
N3 N4 1.355(2) . ?
N5 O1 1.3759(19) . ?
N6 O1 1.3632(18) . ?
N7 N8 1.252(2) . ?
N9 O2 1.3722(18) . ?
N10 O2 1.3797(19) . ?
N11 N12 1.357(2) . ?
N12 N13 1.304(2) . ?
N13 N14 1.342(2) . ?
N14 H14 0.8699 . ?

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 108.32(15) . . ?
N4 C1 C2 121.62(15) . . ?
N1 C1 C2 130.04(15) . . ?
N5 C2 C3 107.83(15) . . ?
N5 C2 C1 116.29(15) . . ?
C3 C2 C1 135.88(15) . . ?
N6 C3 N7 115.06(15) . . ?
N6 C3 C2 108.81(14) . . ?
N7 C3 C2 136.13(16) . . ?
N11 C4 N14 109.16(15) . . ?
N11 C4 C5 124.69(15) . . ?
N14 C4 C5 126.14(15) . . ?
N10 C5 C6 109.23(15) . . ?
N10 C5 C4 121.89(15) . . ?
C6 C5 C4 128.88(15) . . ?
N9 C6 N8 125.49(15) . . ?
N9 C6 C5 109.05(14) . . ?
N8 C6 C5 125.44(15) . . ?
C1 N1 N2 108.53(14) . . ?
C1 N1 H1 132.2 . . ?
N2 N1 H1 118.6 . . ?
N3 N2 N1 106.60(14) . . ?
N2 N3 N4 110.52(13) . . ?
C1 N4 N3 106.03(14) . . ?
C2 N5 O1 106.17(13) . . ?
C3 N6 O1 105.71(14) . . ?
N8 N7 C3 113.30(14) . . ?
N7 N8 C6 111.92(14) . . ?
C6 N9 O2 104.91(14) . . ?
C5 N10 O2 104.89(13) . . ?
C4 N11 N12 105.60(14) . . ?
N13 N12 N11 110.45(13) . . ?
N12 N13 N14 106.64(14) . . ?
C4 N14 N13 108.14(14) . . ?
C4 N14 H14 132.6 . . ?
N13 N14 H14 119.0 . . ?
N6 O1 N5 111.47(12) . . ?
N9 O2 N10 111.92(12) . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.081

