# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_d20870
_database_code_depnum_ccdc_archive 'CCDC 2110591'
loop_
_audit_author_name
_audit_author_address
'Jean-Ho Chu'
;Department of Applied Science, National Taitung University
Taiwan
;
_audit_update_record             
;
2021-09-18 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 N4'
_chemical_formula_sum            'C28 H22 N4'
_chemical_formula_weight         414.50

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'

_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                   7.3080(4)
_cell_length_b                   7.5944(4)
_cell_length_c                   9.7428(5)
_cell_angle_alpha                86.332(2)
_cell_angle_beta                 77.996(2)
_cell_angle_gamma                74.258(2)
_cell_volume                     509.05(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4492
_cell_measurement_theta_min      2.786
_cell_measurement_theta_max      24.917

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             218
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9628
_exptl_absorpt_correction_T_max  0.9951
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12502
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         25.05
_reflns_number_total             1788
_reflns_number_gt                1432
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

_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)+(0.0393P)²+0.1739P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1788
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.8940(2) 0.2336(2) 0.91395(18) 0.0361(4) Uani 1 1 d . . .
H1 H 0.9658 0.3132 0.9331 0.043 Uiso 1 1 calc R . .
C2 C 0.9301(2) 0.0501(2) 0.95806(16) 0.0290(4) Uani 1 1 d . . .
C3 C 0.7972(2) -0.0151(2) 0.90444(15) 0.0269(4) Uani 1 1 d . . .
C4 C 0.7560(2) -0.1854(2) 0.89908(16) 0.0306(4) Uani 1 1 d . . .
H4 H 0.8255 -0.2899 0.9433 0.037 Uiso 1 1 calc R . .
C5 C 0.6167(2) -0.1992(2) 0.83052(17) 0.0343(4) Uani 1 1 d . . .
H5 H 0.5920 -0.3147 0.8241 0.041 Uiso 1 1 calc R . .
C6 C 0.5086(2) -0.0432(2) 0.76885(16) 0.0325(4) Uani 1 1 d . . .
H6 H 0.4094 -0.0551 0.7236 0.039 Uiso 1 1 calc R . .
C7 C 0.5424(2) 0.1239(2) 0.77236(15) 0.0283(4) Uani 1 1 d . . .
C8 C 0.4276(2) 0.2927(2) 0.71449(16) 0.0297(4) Uani 1 1 d . . .
C9 C 0.3783(2) 0.2895(2) 0.58453(17) 0.0359(4) Uani 1 1 d . . .
H9 H 0.4208 0.1788 0.5329 0.043 Uiso 1 1 calc R . .
C10 C 0.2683(3) 0.4449(2) 0.52918(18) 0.0393(4) Uani 1 1 d . . .
H10 H 0.2381 0.4398 0.4395 0.047 Uiso 1 1 calc R . .
C11 C 0.2017(2) 0.6076(2) 0.60223(17) 0.0350(4) Uani 1 1 d . . .
C12 C 0.0890(3) 0.7791(3) 0.5413(2) 0.0461(5) Uani 1 1 d . . .
H12A H 0.1555 0.8756 0.5391 0.069 Uiso 1 1 calc R . .
H12B H -0.0414 0.8183 0.5993 0.069 Uiso 1 1 calc R . .
H12C H 0.0794 0.7555 0.4457 0.069 Uiso 1 1 calc R . .
C13 C 0.2466(2) 0.6091(2) 0.73396(17) 0.0330(4) Uani 1 1 d . . .
H13 H 0.1992 0.7186 0.7870 0.040 Uiso 1 1 calc R . .
C14 C 0.3581(2) 0.4558(2) 0.78942(16) 0.0309(4) Uani 1 1 d . . .
H14 H 0.3879 0.4613 0.8792 0.037 Uiso 1 1 calc R . .
N1 N 0.7502(2) 0.28711(18) 0.84276(15) 0.0356(4) Uani 1 1 d . . .
N2 N 0.69035(18) 0.13323(17) 0.83779(13) 0.0276(3) 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
C1 0.0420(10) 0.0278(9) 0.0462(10) 0.0028(7) -0.0227(8) -0.0120(8)
C2 0.0310(8) 0.0276(8) 0.0290(8) -0.0005(6) -0.0093(7) -0.0064(7)
C3 0.0280(8) 0.0262(8) 0.0249(8) 0.0005(6) -0.0051(6) -0.0049(6)
C4 0.0326(9) 0.0269(9) 0.0330(9) 0.0025(7) -0.0078(7) -0.0084(7)
C5 0.0400(10) 0.0288(9) 0.0377(9) 0.0006(7) -0.0089(7) -0.0144(7)
C6 0.0338(9) 0.0352(10) 0.0320(9) -0.0008(7) -0.0104(7) -0.0120(7)
C7 0.0284(8) 0.0320(9) 0.0250(8) -0.0013(6) -0.0065(6) -0.0077(7)
C8 0.0288(8) 0.0317(9) 0.0309(8) 0.0019(7) -0.0090(7) -0.0099(7)
C9 0.0407(10) 0.0348(10) 0.0336(9) -0.0035(7) -0.0140(7) -0.0068(8)
C10 0.0414(10) 0.0461(11) 0.0323(9) 0.0025(8) -0.0158(8) -0.0089(8)
C11 0.0306(9) 0.0381(10) 0.0369(9) 0.0087(8) -0.0100(7) -0.0096(7)
C12 0.0438(11) 0.0434(11) 0.0472(11) 0.0101(9) -0.0130(9) -0.0043(9)
C13 0.0310(9) 0.0308(9) 0.0364(9) 0.0000(7) -0.0058(7) -0.0076(7)
C14 0.0328(9) 0.0318(9) 0.0305(8) 0.0007(7) -0.0099(7) -0.0104(7)
N1 0.0434(8) 0.0255(7) 0.0448(8) 0.0030(6) -0.0203(7) -0.0129(6)
N2 0.0307(7) 0.0255(7) 0.0283(7) 0.0006(5) -0.0093(6) -0.0078(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 N1 1.337(2) . ?
C1 C2 1.403(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.403(2) . ?
C2 C2 1.462(3) 2_757 ?
C3 N2 1.393(2) . ?
C3 C4 1.411(2) . ?
C4 C5 1.358(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.361(2) . ?
C6 H6 0.9500 . ?
C7 N2 1.3838(19) . ?
C7 C8 1.478(2) . ?
C8 C9 1.390(2) . ?
C8 C14 1.395(2) . ?
C9 C10 1.384(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(2) . ?
C10 H10 0.9500 . ?
C11 C13 1.391(2) . ?
C11 C12 1.500(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.378(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
N1 N2 1.3609(18) . ?

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 C2 114.40(14) . . ?
N1 C1 H1 122.8 . . ?
C2 C1 H1 122.8 . . ?
C3 C2 C1 103.47(14) . . ?
C3 C2 C2 127.80(18) . 2_757 ?
C1 C2 C2 128.72(18) . 2_757 ?
N2 C3 C2 106.25(13) . . ?
N2 C3 C4 117.48(13) . . ?
C2 C3 C4 136.23(15) . . ?
C5 C4 C3 119.79(15) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.31(15) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 121.88(15) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 N2 116.75(14) . . ?
C6 C7 C8 123.81(14) . . ?
N2 C7 C8 119.42(13) . . ?
C9 C8 C14 118.08(15) . . ?
C9 C8 C7 119.92(14) . . ?
C14 C8 C7 121.93(14) . . ?
C10 C9 C8 121.00(16) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 121.07(15) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C13 117.82(16) . . ?
C10 C11 C12 121.72(16) . . ?
C13 C11 C12 120.45(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 121.64(16) . . ?
C14 C13 H13 119.2 . . ?
C11 C13 H13 119.2 . . ?
C13 C14 C8 120.36(15) . . ?
C13 C14 H14 119.8 . . ?
C8 C14 H14 119.8 . . ?
C1 N1 N2 103.58(13) . . ?
N1 N2 C7 124.03(13) . . ?
N1 N2 C3 112.26(12) . . ?
C7 N2 C3 123.70(13) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.035
####################################################################### 
# 
# 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_d20791
_database_code_depnum_ccdc_archive 'CCDC 2110592'
loop_
_audit_author_name
_audit_author_address
'Jean-Ho Chu'
;Department of Applied Science, National Taitung University
Taiwan
;
_audit_update_record             
;
2021-09-18 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H10 N4'
_chemical_formula_sum            'C14 H10 N4'
_chemical_formula_weight         234.26

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   8.0435(5)
_cell_length_b                   5.7350(3)
_cell_length_c                   11.9792(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.757(2)
_cell_angle_gamma                90.00
_cell_volume                     544.60(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5483
_cell_measurement_theta_min      2.842
_cell_measurement_theta_max      25.4

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             244
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9588
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10474
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         25.48
_reflns_number_total             988
_reflns_number_gt                870
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'

_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)+(0.0377P)²+0.1444P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         988
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 0.88971(16) 0.7757(2) 0.54510(11) 0.0369(3) Uani 1 1 d . . .
H1 H 0.9730 0.8550 0.5971 0.044 Uiso 1 1 calc R . .
C2 C 0.92139(14) 0.5664(2) 0.49318(10) 0.0310(3) Uani 1 1 d . . .
C3 C 0.76691(14) 0.5141(2) 0.42376(10) 0.0312(3) Uani 1 1 d . . .
C4 C 0.70078(16) 0.3373(2) 0.34625(11) 0.0370(3) Uani 1 1 d . . .
H4 H 0.7709 0.2127 0.3302 0.044 Uiso 1 1 calc R . .
C5 C 0.53640(16) 0.3465(2) 0.29489(11) 0.0416(4) Uani 1 1 d . . .
H5 H 0.4923 0.2280 0.2428 0.050 Uiso 1 1 calc R . .
C6 C 0.43069(16) 0.5310(2) 0.31842(11) 0.0416(4) Uani 1 1 d . . .
H6 H 0.3157 0.5341 0.2830 0.050 Uiso 1 1 calc R . .
C7 C 0.49231(16) 0.7027(2) 0.39086(11) 0.0385(3) Uani 1 1 d . . .
H7 H 0.4221 0.8273 0.4067 0.046 Uiso 1 1 calc R . .
N1 N 0.73257(14) 0.85483(19) 0.51552(9) 0.0405(3) Uani 1 1 d . . .
N2 N 0.65811(12) 0.69316(18) 0.44095(8) 0.0333(3) 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
C1 0.0346(7) 0.0380(7) 0.0376(7) -0.0043(5) 0.0041(5) 0.0030(5)
C2 0.0304(6) 0.0341(7) 0.0291(6) 0.0021(5) 0.0068(5) 0.0029(5)
C3 0.0312(6) 0.0337(6) 0.0298(6) 0.0050(5) 0.0083(5) 0.0057(5)
C4 0.0363(7) 0.0380(7) 0.0366(7) -0.0016(5) 0.0056(5) 0.0037(5)
C5 0.0382(7) 0.0468(8) 0.0382(7) -0.0008(6) 0.0022(5) -0.0012(6)
C6 0.0312(6) 0.0531(9) 0.0393(7) 0.0067(6) 0.0023(5) 0.0019(6)
C7 0.0317(7) 0.0453(8) 0.0390(7) 0.0071(6) 0.0073(5) 0.0088(5)
N1 0.0384(6) 0.0382(6) 0.0442(7) -0.0049(5) 0.0053(5) 0.0062(5)
N2 0.0327(6) 0.0352(6) 0.0321(6) 0.0024(4) 0.0060(4) 0.0053(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
C1 N1 1.3332(16) . ?
C1 C2 1.3952(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.4053(17) . ?
C2 C2 1.461(2) 3_766 ?
C3 N2 1.3869(15) . ?
C3 C4 1.4163(17) . ?
C4 C5 1.3615(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.4154(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.3498(19) . ?
C6 H6 0.9500 . ?
C7 N2 1.3676(16) . ?
C7 H7 0.9500 . ?
N1 N2 1.3546(15) . ?

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 C2 114.27(11) . . ?
N1 C1 H1 122.9 . . ?
C2 C1 H1 122.9 . . ?
C1 C2 C3 103.72(10) . . ?
C1 C2 C2 128.19(14) . 3_766 ?
C3 C2 C2 128.08(14) . 3_766 ?
N2 C3 C2 105.73(10) . . ?
N2 C3 C4 116.81(11) . . ?
C2 C3 C4 137.45(11) . . ?
C5 C4 C3 119.77(12) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.61(12) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 120.38(12) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 N2 118.52(12) . . ?
C6 C7 H7 120.7 . . ?
N2 C7 H7 120.7 . . ?
C1 N1 N2 103.62(10) . . ?
N1 N2 C7 123.45(11) . . ?
N1 N2 C3 112.65(10) . . ?
C7 N2 C3 123.87(11) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.48
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.029
