# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_SMC-08d
_database_code_depnum_ccdc_archive 'CCDC 2213745'
loop_
_audit_author_name
_audit_author_address
'Amey Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2022-10-18 deposited with the CCDC.	2023-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H6 N4 Se2'
_chemical_formula_weight         316.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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'

_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, -z'

_cell_length_a                   5.8558(6)
_cell_length_b                   6.9698(4)
_cell_length_c                   6.9700(3)
_cell_angle_alpha                63.530(5)
_cell_angle_beta                 87.994(8)
_cell_angle_gamma                69.991(8)
_cell_volume                     236.93(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1473
_cell_measurement_theta_min      7.1900
_cell_measurement_theta_max      76.9100

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_F_000             150
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    9.461
_shelx_estimated_absorpt_T_min   0.451
_shelx_estimated_absorpt_T_max   0.649
_exptl_absorpt_correction_T_min  0.48371
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.464
_oxdiff_exptl_absorpt_empirical_full_max 2.464
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            2005
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         7.168
_diffrn_reflns_theta_max         77.212
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0844461000
_diffrn_orient_matrix_UB_12      -0.2319382000
_diffrn_orient_matrix_UB_13      0.2079772000
_diffrn_orient_matrix_UB_21      0.0504401000
_diffrn_orient_matrix_UB_22      -0.1285351000
_diffrn_orient_matrix_UB_23      -0.1375292000
_diffrn_orient_matrix_UB_31      0.2650936000
_diffrn_orient_matrix_UB_32      -0.0049188000
_diffrn_orient_matrix_UB_33      -0.0029311000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -83.00   0.50    0.05    --  -47.70-136.00 114.00   52
  2  ω    -81.00 -56.00   0.50    0.05    --  -47.70 136.00 178.00   50
  3  ω    -97.00 -72.00   0.50    0.05    --  -47.70-132.00 -68.00   50
  4  ω     41.00  72.00   0.50    0.05    --   47.70-132.00 -68.00   62
  5  ω     56.00  82.00   0.50    0.05    --   47.70-136.00 114.00   52
  6  ω    -63.00 -17.00   0.50    0.05    --  -86.25 132.00   0.00   92
  7  ω    -94.00 -66.00   0.50    0.05    --  -86.25 136.00 178.00   56
  8  ω     94.00 130.00   0.50    0.05    --  107.74 132.00   0.00   72
  9  ω     77.00 102.00   0.50    0.05    --  107.74-132.00 -68.00   50
 10  ω     80.00 118.00   0.50    0.05    --  107.74-136.00 114.00   76
 11  ω    109.00 135.00   0.50    0.05    --  107.74 136.00 178.00   52
 12  ω   -109.00 -83.00   0.50    0.05    --  -47.70-125.00  30.00   52
 13  ω    -81.00 -31.00   0.50    0.05    --  -47.70 -77.00-180.00  100
 14  ω   -110.00 -84.00   0.50    0.05    --  -47.70 -77.00-180.00   52
 15  ω    -26.00  25.00   0.50    0.05    --   47.70 -19.00   0.00  102
 16  ω    -42.00 -17.00   0.50    0.05    --  -86.25  37.00 -60.00   50
 17  ω   -157.00-123.00   0.50    0.05    --  -86.25 -57.00 -60.00   68
 18  ω    -39.00 -14.00   0.50    0.05    --  -86.25  37.00   0.00   50
 19  ω   -159.00-122.00   0.50    0.05    --  -86.25 -37.00 -30.00   74
 20  ω    -38.00 -13.00   0.50    0.05    --  -86.25  37.00-120.00   50
 21  ω    -66.00 -41.00   0.50    0.05    --  -86.25  57.00-120.00   50
 22  ω    -42.00 -17.00   0.50    0.05    --  -86.25  37.00-150.00   50
 23  ω   -110.00 -75.00   0.50    0.05    --  -86.25 -37.00 -30.00   70
 24  ω   -116.00 -78.00   0.50    0.05    --  -86.25 -57.00 -60.00   76
 25  ω     38.00  63.00   0.50    0.05    --  107.74 -57.00   0.00   50
 26  ω     42.00 102.00   0.50    0.05    --  107.74 -99.00 -60.00  120
 27  ω     70.00  96.00   0.50    0.05    --  107.74 -99.00 120.00   52
 28  ω     40.00  66.00   0.50    0.05    --  107.74 -99.00 120.00   52
 29  ω     39.00  64.00   0.50    0.05    --  107.74 -57.00 150.00   50
 30  ω     39.00  65.00   0.50    0.05    --  107.74 -57.00 120.00   52
 31  ω     50.00  76.00   0.50    0.05    --  107.74 -77.00 -30.00   52
 32  ω    136.00 162.00   0.50    0.05    --  107.74  57.00 -90.00   52
 33  ω     93.00 121.00   0.50    0.05    --  107.74  57.00 -90.00   56
 34  ω     78.00 105.00   0.50    0.05    --  107.74 -77.00 -30.00   54
 35  ω     37.00  63.00   0.50    0.05    --  107.74 -99.00 150.00   52
 36  ω     81.00 106.00   0.50    0.05    --  107.74 -99.00 150.00   50
 37  ω     35.00  62.00   0.50    0.05    --  107.74 -57.00-150.00   54
 38  ω     36.00  61.00   0.50    0.05    --  107.74 -57.00  60.00   50
 39  ω    153.00 178.00   0.50    0.05    --  107.74  77.00 150.00   50
 40  ω     95.00 146.00   0.50    0.05    --  107.74  77.00 150.00  102
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
01971a9481dbc9edd4bf0532ae455d72d8000528f4b
;
_diffrn_oxdiff_digest_hkl        
;
01e7c01dcc564b9677f12782b244a9fcdfb2b7
;
_reflns_number_total             904
_reflns_number_gt                852
_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'OLEX 1.2'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0710P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         904
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_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
Se1 Se 0.81234(7) 0.48327(7) 0.47292(6) 0.0417(3) Uani 1 1 d . . . . .
N2 N 0.5322(7) 0.8265(7) -0.1733(7) 0.0440(9) Uani 1 1 d . . . . .
C4 C 0.9237(8) 0.8470(8) -0.1390(8) 0.0391(9) Uani 1 1 d . . . . .
H4 H 1.044934 0.899602 -0.207431 0.047 Uiso 1 1 calc R U . . .
N1 N 0.9596(7) 0.7263(7) 0.0771(6) 0.0382(8) Uani 1 1 d . . . . .
C2 C 0.5656(9) 0.7074(8) 0.0406(7) 0.0378(9) Uani 1 1 d . . . . .
H2 H 0.444443 0.654964 0.109587 0.045 Uiso 1 1 calc R U . . .
C1 C 0.7790(7) 0.6590(7) 0.1643(6) 0.0348(8) Uani 1 1 d . . . . .
C3 C 0.7153(8) 0.8963(7) -0.2636(7) 0.0413(9) Uani 1 1 d . . . . .
H3 H 0.700065 0.979512 -0.413357 0.050 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
Se1 C1 1.919(4) . ?
Se1 Se1 2.3483(7) 2_766 ?
N2 C2 1.325(6) . ?
N2 C3 1.349(6) . ?
C4 N1 1.339(6) . ?
C4 C3 1.372(6) . ?
N1 C1 1.322(6) . ?
C2 C1 1.395(6) . ?

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
C1 Se1 Se1 93.00(12) . 2_766 ?
C2 N2 C3 116.5(4) . . ?
N1 C4 C3 122.7(4) . . ?
C1 N1 C4 115.6(4) . . ?
N2 C2 C1 121.3(4) . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 Se1 119.0(3) . . ?
C2 C1 Se1 118.4(3) . . ?
N2 C3 C4 121.3(4) . . ?

_refine_diff_density_max         0.548
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.186



####################################################################### 
# 
# 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_nkk-62-red
_database_code_depnum_ccdc_archive 'CCDC 2213746'
loop_
_audit_author_name
_audit_author_address
'Amey Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2022-10-18 deposited with the CCDC.	2023-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H14 N4 Se2'
_chemical_formula_weight         372.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   5.61310(10)
_cell_length_b                   5.38780(10)
_cell_length_c                   23.1681(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.706(2)
_cell_angle_gamma                90
_cell_volume                     697.18(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    6665
_cell_measurement_theta_min      3.8600
_cell_measurement_theta_max      75.6720

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_F_000             364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.535
_shelx_estimated_absorpt_T_min   0.561
_shelx_estimated_absorpt_T_max   0.736
_exptl_absorpt_correction_T_min  0.40942
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.555
_oxdiff_exptl_absorpt_empirical_full_max 3.605
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            9271
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.835
_diffrn_reflns_theta_max         76.587
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1381
_reflns_number_gt                1283
_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Ortep-3 for windows'
_computing_publication_material  ?
_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)+(0.0414P)²+0.2434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         1381
_refine_ls_number_parameters     84
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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 0.2411(5) 0.4221(5) 0.58433(10) 0.0493(5) Uani 1 1 d . . . . .
C2 C 0.4310(5) 0.2846(6) 0.61317(12) 0.0559(6) Uani 1 1 d . . . . .
C3 C 0.3765(5) 0.5055(6) 0.69467(11) 0.0616(7) Uani 1 1 d . . . . .
H3 H 0.421349 0.539827 0.733581 0.074 Uiso 1 1 calc R U . . .
C4 C 0.1895(5) 0.6368(5) 0.66664(12) 0.0545(6) Uani 1 1 d . . . . .
C5 C 0.5592(6) 0.0878(7) 0.58293(14) 0.0738(9) Uani 1 1 d . . . . .
H5A H 0.649443 0.163120 0.554498 0.111 Uiso 1 1 calc R U . . .
H5B H 0.444710 -0.025812 0.564130 0.111 Uiso 1 1 calc R U . . .
H5C H 0.665753 -0.000332 0.610732 0.111 Uiso 1 1 calc R U . . .
C6 C 0.0548(6) 0.8283(6) 0.69677(14) 0.0692(8) Uani 1 1 d . . . . .
H6A H 0.065686 0.985159 0.677575 0.104 Uiso 1 1 calc R U . . .
H6B H 0.122224 0.842838 0.736359 0.104 Uiso 1 1 calc R U . . .
H6C H -0.110206 0.779937 0.695762 0.104 Uiso 1 1 calc R U . . .
N1 N 0.1212(4) 0.5933(4) 0.61033(9) 0.0522(5) Uani 1 1 d . . . . .
N2 N 0.4973(5) 0.3307(5) 0.66864(11) 0.0665(7) Uani 1 1 d . . . . .
Se1 Se 0.15340(5) 0.35244(5) 0.50371(2) 0.05581(15) 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 1.322(3) . ?
C1 C2 1.410(4) . ?
C1 Se1 1.921(2) . ?
C2 N2 1.325(4) . ?
C2 C5 1.495(4) . ?
C3 N2 1.339(4) . ?
C3 C4 1.374(4) . ?
C4 N1 1.343(4) . ?
C4 C6 1.493(4) . ?
Se1 Se1 2.3376(5) 3_566 ?

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 123.1(2) . . ?
N1 C1 Se1 119.11(18) . . ?
C2 C1 Se1 117.8(2) . . ?
N2 C2 C1 119.2(3) . . ?
N2 C2 C5 119.1(3) . . ?
C1 C2 C5 121.8(3) . . ?
N2 C3 C4 123.1(3) . . ?
N1 C4 C3 120.0(3) . . ?
N1 C4 C6 117.8(3) . . ?
C3 C4 C6 122.2(3) . . ?
C1 N1 C4 117.1(2) . . ?
C2 N2 C3 117.6(2) . . ?
C1 Se1 Se1 93.11(8) . 3_566 ?

_refine_diff_density_max         0.392
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_NKK-62-white
_database_code_depnum_ccdc_archive 'CCDC 2213748'
loop_
_audit_author_name
_audit_author_address
'Amey Wadawale'
;Bhabha Atomic Research Centre
India
;
_audit_update_record             
;
2022-10-18 deposited with the CCDC.	2023-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H14 N4 Se'
_chemical_formula_weight         293.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

_cell_length_a                   16.2906(2)
_cell_length_b                   6.31360(10)
_cell_length_c                   12.7839(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1314.85(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    11554
_cell_measurement_theta_min      6.4210
_cell_measurement_theta_max      76.8930

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.736
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_T_min  0.64534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.514
_oxdiff_exptl_absorpt_empirical_full_max 1.790
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      298(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            19347
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_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         6.444
_diffrn_reflns_theta_max         77.037
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1606082000
_diffrn_orient_matrix_UB_12      -0.0902448000
_diffrn_orient_matrix_UB_13      0.0069649000
_diffrn_orient_matrix_UB_21      -0.1826120000
_diffrn_orient_matrix_UB_22      -0.0797573000
_diffrn_orient_matrix_UB_23      -0.0038042000
_diffrn_orient_matrix_UB_31      0.0192216000
_diffrn_orient_matrix_UB_32      -0.0034493000
_diffrn_orient_matrix_UB_33      -0.0942723000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  25.00   0.50    0.10    --  -48.29   6.00  60.00  110
  2  ω    -24.00  20.00   0.50    0.10    --   48.29  -6.00-115.00   88
  3  ω     32.00 122.00   0.50    0.10    --   48.29   6.00  60.00  180
  4  ω   -106.00 -63.00   0.50    0.27    --  -86.25  -6.00-115.00   86
  5  ω   -160.00-121.00   0.50    0.27    --  -86.25  -6.00-115.00   78
  6  ω     61.00 178.00   0.50    0.27    --  107.39   6.00  60.00  234
  7  ω    -41.00 -12.00   0.50    0.10    --    6.00 124.00-167.67   58
  8  ω     -1.00  31.00   0.50    0.10    --   30.00  95.00-169.38   64
  9  ω      7.00  34.00   0.50    0.10    --   38.00  94.00 -23.86   54
 10  ω   -122.00 -67.00   0.50    0.10    --  -48.29  -6.00-115.00  110
 11  ω    -64.00 -27.00   0.50    0.10    --  -48.29  -6.00-115.00   74
 12  ω     26.00 119.00   0.50    0.10    --   48.29  77.00-120.00  186
 13  ω     38.00  87.00   0.50    0.10    --   62.00  79.00  80.94   98
 14  ω    108.00 134.00   0.50    0.10    --   62.00  79.00  80.94   52
 15  ω     83.00 114.00   0.50    0.10    --   62.00  79.00  39.74   62
 16  ω     38.00  77.00   0.50    0.10    --   62.00  79.00  39.74   78
 17  ω     38.00 106.00   0.50    0.10    --   62.00  79.00 -17.48  136
 18  ω   -103.00 -65.00   0.50    0.27    --  -86.25 -72.00-114.41   76
 19  ω   -112.00 -65.00   0.50    0.27    --  -86.25 -73.00 170.48   94
 20  ω   -159.00-119.00   0.50    0.27    --  -86.25 -75.00-164.16   80
 21  ω   -142.00-108.00   0.50    0.27    --  -86.25 -72.00-114.41   68
 22  ω   -109.00 -63.00   0.50    0.27    --  -86.25 -77.00 -30.00   92
 23  ω   -154.00-120.00   0.50    0.27    --  -86.25 -73.00 170.48   68
 24  ω   -158.00-113.00   0.50    0.27    --  -86.25 -77.00 -30.00   90
 25  ω    -86.00 -15.00   0.50    0.27    --  -86.25 125.00 -30.00  142
 26  ω   -122.00 -66.00   0.50    0.27    --  -86.25 -70.00-146.13  112
 27  ω   -157.00 -65.00   0.50    0.27    --  -86.25 -74.00  20.54  184
 28  ω    -66.00 -14.00   0.50    0.27    --  -86.25  57.00-120.00  104
 29  ω   -159.00-130.00   0.50    0.27    --  -86.25 -70.00-146.13   58
 30  ω   -159.00 -62.00   0.50    0.27    --  -86.25 -80.00 134.61  194
 31  ω   -155.00-113.00   0.50    0.27    --  -86.25 -78.00  81.69   84
 32  ω   -106.00 -63.00   0.50    0.27    --  -86.25 -78.00  81.69   86
 33  ω   -115.00 -64.00   0.50    0.27    --  -86.25 -75.00-164.16  102
 34  ω   -158.00 -63.00   0.50    0.27    --  -86.25 -77.00 -60.00  190
 35  ω     35.00 108.00   0.50    0.27    --  107.39-125.00-180.00  146
 36  ω     46.00 111.00   0.50    0.27    --  107.39-125.00 -90.00  130
 37  ω     36.00 111.00   0.50    0.27    --  107.39-125.00  90.00  150
 38  ω     37.00  66.00   0.50    0.27    --  107.39 -57.00 -90.00   58
 39  ω    110.00 177.00   0.50    0.27    --  107.39 125.00-150.00  134
 40  ω     35.00 105.00   0.50    0.27    --  107.39 -77.00 -90.00  140
;
_diffrn_measurement_method       'ω scans'
_diffrn_oxdiff_digest_frames     
;
01966f0ce631bbe6688cbb421db2f0587c00056d54e
;
_diffrn_oxdiff_digest_hkl        
;
013b8079a76575b9b982f946bb636cddc4140d
;
_reflns_number_total             2598
_reflns_number_gt                2424
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.999

_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       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0306P)²+0.1585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.04(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2598
_refine_ls_number_parameters     160
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.5059(2) 0.6026(5) 0.5516(3) 0.0504(8) Uani 1 1 d . . . . .
C2 C 0.4364(2) 0.6421(6) 0.6113(3) 0.0610(12) Uani 1 1 d . . . . .
C3 C 0.4125(3) 0.9293(8) 0.5094(4) 0.0681(11) Uani 1 1 d . . . . .
H3 H 0.381907 1.050086 0.494783 0.082 Uiso 1 1 calc R U . . .
C4 C 0.4788(3) 0.8840(5) 0.4470(3) 0.0578(9) Uani 1 1 d . . . . .
C5 C 0.4114(3) 0.4999(9) 0.7001(4) 0.0848(15) Uani 1 1 d . . . . .
H5A H 0.356820 0.535691 0.722292 0.127 Uiso 1 1 calc R U . . .
H5B H 0.448758 0.517954 0.757440 0.127 Uiso 1 1 calc R U . . .
H5C H 0.412566 0.355065 0.677195 0.127 Uiso 1 1 calc R U . . .
C6 C 0.5007(4) 1.0164(8) 0.3541(4) 0.0747(11) Uani 1 1 d . . . . .
H6A H 0.555236 1.071459 0.362632 0.112 Uiso 1 1 calc R U . . .
H6B H 0.462576 1.131608 0.348028 0.112 Uiso 1 1 calc R U . . .
H6C H 0.498423 0.931008 0.292027 0.112 Uiso 1 1 calc R U . . .
C7 C 0.6688(2) 0.4226(5) 0.5030(3) 0.0464(7) Uani 1 1 d . . . . .
C8 C 0.7191(2) 0.6008(5) 0.5140(3) 0.0505(8) Uani 1 1 d . . . . .
C9 C 0.7999(3) 0.4639(6) 0.3847(3) 0.0596(9) Uani 1 1 d . . . . .
H9 H 0.845749 0.475678 0.341741 0.071 Uiso 1 1 calc R U . . .
C10 C 0.7507(2) 0.2858(5) 0.3750(2) 0.0484(7) Uani 1 1 d . . . . .
C11 C 0.7037(2) 0.7746(5) 0.5904(5) 0.0704(9) Uani 1 1 d . . . . .
H11A H 0.751764 0.861944 0.595846 0.106 Uiso 1 1 calc R U . . .
H11B H 0.691218 0.714911 0.657588 0.106 Uiso 1 1 calc R U . . .
H11C H 0.658252 0.858879 0.566937 0.106 Uiso 1 1 calc R U . . .
C12 C 0.7675(3) 0.1141(6) 0.2973(3) 0.0672(11) Uani 1 1 d . . . . .
H12A H 0.767823 -0.020501 0.332259 0.101 Uiso 1 1 calc R U . . .
H12B H 0.819961 0.137933 0.265168 0.101 Uiso 1 1 calc R U . . .
H12C H 0.725529 0.114519 0.244586 0.101 Uiso 1 1 calc R U . . .
N1 N 0.52712(19) 0.7164(5) 0.4690(2) 0.0539(7) Uani 1 1 d . . . . .
N2 N 0.38995(19) 0.8088(5) 0.5896(4) 0.0722(8) Uani 1 1 d . . . . .
N3 N 0.68480(18) 0.2677(4) 0.4354(2) 0.0478(6) Uani 1 1 d . . . . .
N4 N 0.7847(2) 0.6184(4) 0.4525(3) 0.0595(8) Uani 1 1 d . . . . .
Se7 Se 0.57527(2) 0.36792(5) 0.59124(5) 0.06030(16) 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 1.324(5) . ?
C1 C2 1.388(5) . ?
C1 Se7 1.931(3) . ?
C2 N2 1.325(5) . ?
C2 C5 1.504(6) . ?
C3 N2 1.329(7) . ?
C3 C4 1.373(6) . ?
C3 H3 0.9300 . ?
C4 N1 1.348(5) . ?
C4 C6 1.495(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N3 1.331(4) . ?
C7 C8 1.399(5) . ?
C7 Se7 1.926(4) . ?
C8 N4 1.330(5) . ?
C8 C11 1.491(5) . ?
C9 N4 1.328(5) . ?
C9 C10 1.386(5) . ?
C9 H9 0.9300 . ?
C10 N3 1.327(5) . ?
C10 C12 1.496(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

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 123.6(3) . . ?
N1 C1 Se7 118.3(3) . . ?
C2 C1 Se7 118.1(3) . . ?
N2 C2 C1 119.6(4) . . ?
N2 C2 C5 118.5(4) . . ?
C1 C2 C5 121.9(4) . . ?
N2 C3 C4 123.1(4) . . ?
N2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
N1 C4 C3 120.1(4) . . ?
N1 C4 C6 117.7(4) . . ?
C3 C4 C6 122.2(4) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 122.7(3) . . ?
N3 C7 Se7 113.8(2) . . ?
C8 C7 Se7 123.3(3) . . ?
N4 C8 C7 118.6(3) . . ?
N4 C8 C11 117.4(3) . . ?
C7 C8 C11 124.0(3) . . ?
N4 C9 C10 123.1(4) . . ?
N4 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
N3 C10 C9 119.1(3) . . ?
N3 C10 C12 118.2(3) . . ?
C9 C10 C12 122.8(4) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 N1 C4 116.1(3) . . ?
C2 N2 C3 117.3(4) . . ?
C10 N3 C7 118.2(3) . . ?
C9 N4 C8 118.3(3) . . ?
C7 Se7 C1 99.88(15) . . ?

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
N1 C1 C2 N2 -3.8(6) . . . . ?
Se7 C1 C2 N2 176.4(3) . . . . ?
N1 C1 C2 C5 175.7(4) . . . . ?
Se7 C1 C2 C5 -4.2(5) . . . . ?
N2 C3 C4 N1 -3.5(6) . . . . ?
N2 C3 C4 C6 177.1(4) . . . . ?
N3 C7 C8 N4 1.6(5) . . . . ?
Se7 C7 C8 N4 176.6(3) . . . . ?
N3 C7 C8 C11 -178.7(4) . . . . ?
Se7 C7 C8 C11 -3.7(5) . . . . ?
N4 C9 C10 N3 0.4(5) . . . . ?
N4 C9 C10 C12 179.0(4) . . . . ?
C2 C1 N1 C4 2.9(5) . . . . ?
Se7 C1 N1 C4 -177.3(2) . . . . ?
C3 C4 N1 C1 0.6(5) . . . . ?
C6 C4 N1 C1 -179.9(3) . . . . ?
C1 C2 N2 C3 0.9(6) . . . . ?
C5 C2 N2 C3 -178.6(4) . . . . ?
C4 C3 N2 C2 2.6(6) . . . . ?
C9 C10 N3 C7 0.1(5) . . . . ?
C12 C10 N3 C7 -178.6(3) . . . . ?
C8 C7 N3 C10 -1.1(5) . . . . ?
Se7 C7 N3 C10 -176.5(2) . . . . ?
C10 C9 N4 C8 0.1(6) . . . . ?
C7 C8 N4 C9 -1.0(5) . . . . ?
C11 C8 N4 C9 179.3(4) . . . . ?

_refine_diff_density_max         0.227
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.036



