# 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 2022

####################################################################### 
# 
# 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_0302_Fe_1MeIm_Ni_300K
_database_code_depnum_ccdc_archive 'CCDC 2145130'
loop_
_audit_author_name
_audit_author_address
'Takashi KOSONE'
;Tokyo Denki University 
Japan
;
_audit_update_record             
;
2022-01-28 deposited with the CCDC.	2022-04-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 Fe N8 Ni'
_chemical_formula_iupac          ?
_chemical_formula_weight         382.86

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.4065(17)
_cell_length_b                   7.3671(8)
_cell_length_c                   7.2016(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.810(2)
_cell_angle_gamma                90
_cell_volume                     823.96(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1854
_cell_measurement_theta_min      2.6230
_cell_measurement_theta_max      29.0061
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             388

_exptl_absorpt_coefficient_mu    2.030
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            1321
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         31.43
_diffrn_reflns_theta_full        31.43
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.917
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       10

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             1321
_reflns_number_gt                1098
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0880
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_number_reflns         1321
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+0.1978P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Fe Fe 0.3463 0.8444 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.5 1.0 0.5 0.01993(17) Uani d T P S 1 . .
Ni Ni1 0.5 0.5 0 0.01964(16) Uani d T P S 1 . .
N N1 0.48323(14) 0.7915(3) 0.2774(3) 0.0323(4) Uani d . . . 1 . .
N N2 0.36262(19) 1.0 0.4563(5) 0.0335(7) Uani d T P S 1 . .
N N3 0.2390(2) 1.0 0.5137(6) 0.0474(9) Uani d T P S 1 . .
C C1 0.48749(15) 0.6801(3) 0.1710(3) 0.0248(4) Uani d . . . 1 . .
C C2 0.2979(3) 1.0 0.2840(6) 0.0615(14) Uani d T P S 1 . .
H H2 0.304492 1.0 0.160531 0.074 Uiso calc U P R 1 . .
C C3 0.2214(3) 1.0 0.3196(9) 0.0743(16) Uani d T P S 1 . .
H H3 0.166969 1.0 0.225952 0.089 Uiso calc U P R 1 . .
C C4 0.3255(3) 1.0 0.5929(6) 0.0433(9) Uani d T P S 1 . .
H H4 0.355111 1.0 0.726881 0.052 Uiso calc U P R 1 . .
C C5 0.1768(3) 1.0 0.6212(10) 0.0749(16) Uani d T P S 1 . .
H H5A 0.207045 1.0 0.759633 0.112 Uiso calc U P R 1 . .
H H5B 0.141283 1.106397 0.587117 0.112 Uiso calc U P R 0.5 . .
H H5C 0.141283 0.893603 0.587117 0.112 Uiso calc U P R 0.5 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N1 5_676 2.173(2) ?
Fe1 N1 6_575 2.173(2) ?
Fe1 N1 2_656 2.173(2) ?
Fe1 N1 . 2.173(2) ?
Fe1 N2 . 2.173(3) ?
Fe1 N2 5_676 2.173(3) ?
Ni1 C1 . 1.866(2) ?
Ni1 C1 5_665 1.866(2) ?
Ni1 C1 6_565 1.866(2) ?
Ni1 C1 2_655 1.866(2) ?
N1 C1 . 1.140(3) ?
N2 C4 . 1.312(5) ?
N2 C2 . 1.348(5) ?
N3 C3 . 1.333(6) ?
N3 C4 . 1.349(5) ?
N3 C5 . 1.466(5) ?
C2 C3 . 1.359(7) ?
C2 H2 . 0.93 ?
C3 H3 . 0.93 ?
C4 H4 . 0.93 ?
C5 H5A . 0.96 ?
C5 H5B . 0.96 ?
C5 H5C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Fe1 N1 5_676 6_575 90.02(10) ?
N1 Fe1 N1 5_676 2_656 89.98(10) ?
N1 Fe1 N1 6_575 2_656 180.0 ?
N1 Fe1 N1 5_676 . 180.0 ?
N1 Fe1 N1 6_575 . 89.98(10) ?
N1 Fe1 N1 2_656 . 90.02(10) ?
N1 Fe1 N2 5_676 . 89.17(8) ?
N1 Fe1 N2 6_575 . 90.83(8) ?
N1 Fe1 N2 2_656 . 89.17(8) ?
N1 Fe1 N2 . . 90.84(8) ?
N1 Fe1 N2 5_676 5_676 90.83(8) ?
N1 Fe1 N2 6_575 5_676 89.17(8) ?
N1 Fe1 N2 2_656 5_676 90.83(8) ?
N1 Fe1 N2 . 5_676 89.16(8) ?
N2 Fe1 N2 . 5_676 180.0 ?
C1 Ni1 C1 . 5_665 180.0 ?
C1 Ni1 C1 . 6_565 90.64(13) ?
C1 Ni1 C1 5_665 6_565 89.36(13) ?
C1 Ni1 C1 . 2_655 89.36(13) ?
C1 Ni1 C1 5_665 2_655 90.64(13) ?
C1 Ni1 C1 6_565 2_655 180.00(9) ?
C1 N1 Fe1 . . 169.8(2) ?
C4 N2 C2 . . 105.8(3) ?
C4 N2 Fe1 . . 127.0(3) ?
C2 N2 Fe1 . . 127.3(3) ?
C3 N3 C4 . . 106.6(4) ?
C3 N3 C5 . . 127.0(4) ?
C4 N3 C5 . . 126.4(4) ?
N1 C1 Ni1 . . 177.3(2) ?
N2 C2 C3 . . 109.1(4) ?
N2 C2 H2 . . 125.4 ?
C3 C2 H2 . . 125.4 ?
N3 C3 C2 . . 107.3(4) ?
N3 C3 H3 . . 126.3 ?
C2 C3 H3 . . 126.3 ?
N2 C4 N3 . . 111.3(4) ?
N2 C4 H4 . . 124.4 ?
N3 C4 H4 . . 124.4 ?
N3 C5 H5A . . 109.5 ?
N3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
N3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?

####################################################################### 
# 
# 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_201115_Ni_Imi
_database_code_depnum_ccdc_archive 'CCDC 2145131'
loop_
_audit_author_name
_audit_author_address
'Takashi KOSONE'
;Tokyo Denki University 
Japan
;
_audit_update_record             
;
2022-01-28 deposited with the CCDC.	2022-04-20 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Fe N8 Ni'
_chemical_formula_iupac          ?
_chemical_formula_weight         354.80

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.5159(16)
_cell_length_b                   7.2602(8)
_cell_length_c                   13.1876(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1389.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1782
_cell_measurement_theta_min      2.8065
_cell_measurement_theta_max      30.0157
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712

_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.65

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            5277
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         31.35
_diffrn_reflns_theta_full        31.35
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             1212
_reflns_number_gt                1090
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1489
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_restrained_S_all      1.262
_refine_ls_number_reflns         1212
_refine_ls_number_parameters     63
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+28.6570P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.440
_refine_diff_density_min         -1.154
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Fe Fe 0.3463 0.8444 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.75 0.75 0.75 0.0076(3) Uani d T P S 1 A .
Ni Ni1 0.5 0.25 0.69544(8) 0.0070(2) Uani d T P S 1 . .
N N1 0.6493(2) 0.5368(5) 0.7128(3) 0.0130(7) Uani d . . . 1 . .
C C1 0.5913(3) 0.4293(5) 0.7018(3) 0.0101(7) Uani d . . . 1 . .
N N2 0.7952(4) 0.75 0.5952(4) 0.0136(10) Uani d T P S 1 . .
C C2 0.7459(6) 0.8122(12) 0.5164(6) 0.0138(15) Uani d . P . 0.5 A -1
H H2 0.692357 0.882403 0.519047 0.017 Uiso calc U P R 0.5 A -1
C C3 0.8748(6) 0.75 0.4521(6) 0.052(4) Uani d T P S 1 . .
H H3 0.924542 0.777776 0.410286 0.063 Uiso calc U P R 0.5 A -1
N N3 0.7913(5) 0.75 0.4291(5) 0.047(3) Uani d T P S 1 A .
H H3N 0.767011 0.718661 0.372207 0.056 Uiso calc U P R 0.5 B -1
C C4 0.8773(6) 0.6986(12) 0.5554(6) 0.0134(16) Uani d . P . 0.5 A -1
H H4 0.925522 0.641011 0.589215 0.016 Uiso calc U P R 0.5 A -1


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N2 13_666 2.145(5) ?
Fe1 N2 . 2.145(5) ?
Fe1 N1 . 2.186(4) ?
Fe1 N1 13_666 2.186(4) ?
Fe1 N1 7_646 2.186(4) ?
Fe1 N1 11_575 2.186(4) ?
Ni1 C1 2_655 1.859(4) ?
Ni1 C1 12_655 1.859(4) ?
Ni1 C1 11_565 1.859(4) ?
Ni1 C1 . 1.859(4) ?
N1 C1 . 1.157(5) ?
N2 C2 . 1.340(9) ?
N2 C4 . 1.354(9) ?
C2 N3 . 1.401(10) ?
C2 H2 . 0.93 ?
C3 N3 . 1.250(11) ?
C3 C4 . 1.413(10) ?
C3 H3 . 0.93 ?
N3 H3N . 0.86 ?
C4 H4 . 0.93 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Fe1 N2 13_666 . 180.0 ?
N2 Fe1 N1 13_666 . 90.53(14) ?
N2 Fe1 N1 . . 89.47(14) ?
N2 Fe1 N1 13_666 13_666 89.47(14) ?
N2 Fe1 N1 . 13_666 90.53(14) ?
N1 Fe1 N1 . 13_666 180.0 ?
N2 Fe1 N1 13_666 7_646 89.47(14) ?
N2 Fe1 N1 . 7_646 90.53(14) ?
N1 Fe1 N1 . 7_646 89.80(19) ?
N1 Fe1 N1 13_666 7_646 90.20(19) ?
N2 Fe1 N1 13_666 11_575 90.53(14) ?
N2 Fe1 N1 . 11_575 89.47(14) ?
N1 Fe1 N1 . 11_575 90.20(19) ?
N1 Fe1 N1 13_666 11_575 89.80(19) ?
N1 Fe1 N1 7_646 11_575 180.0 ?
C1 Ni1 C1 2_655 12_655 88.9(2) ?
C1 Ni1 C1 2_655 11_565 90.9(2) ?
C1 Ni1 C1 12_655 11_565 174.9(3) ?
C1 Ni1 C1 2_655 . 174.9(3) ?
C1 Ni1 C1 12_655 . 90.9(2) ?
C1 Ni1 C1 11_565 . 88.9(2) ?
C1 N1 Fe1 . . 173.1(3) ?
N1 C1 Ni1 . . 175.1(4) ?
C2 N2 C4 . . 105.2(6) ?
C2 N2 Fe1 . . 125.1(5) ?
C4 N2 Fe1 . . 129.6(5) ?
N2 C2 N3 . . 106.1(7) ?
N2 C2 H2 . . 127.0 ?
N3 C2 H2 . . 127.0 ?
N3 C3 C4 . . 104.9(7) ?
N3 C3 H3 . . 127.5 ?
C4 C3 H3 . . 127.5 ?
C3 N3 C2 . . 104.9(7) ?
C3 N3 H3N . . 127.5 ?
C2 N3 H3N . . 127.5 ?
N2 C4 C3 . . 106.2(7) ?
N2 C4 H4 . . 126.9 ?
C3 C4 H4 . . 126.9 ?

