# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_SPA1063
_database_code_depnum_ccdc_archive 'CCDC 2491312'
loop_
_audit_author_name
_audit_author_address
'Vedichi Madhu'
;Department of Applied Chemistry, Karunya Deemed University
India
;
_audit_update_record             
;
2025-09-25 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H28 N2 Se'
_chemical_formula_sum            'C39 H28 N2 Se'
_chemical_formula_weight         603.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0021 0.0012 '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 0.0044 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se 0.1343 1.8250 '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                   10.967(2)
_cell_length_b                   26.809(5)
_cell_length_c                   9.828(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.41(3)
_cell_angle_gamma                90
_cell_volume                     2871.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    84509
_cell_measurement_theta_min      0.361
_cell_measurement_theta_max      30.000

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    0.974
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26897
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.656
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7258
_reflns_number_gt                6085
_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       
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_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)+(0.0500P)²+1.6188P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7258
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_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 0.33841(2) 0.22040(2) 0.70863(2) 0.03381(8) Uani 1 1 d . . . . .
N1 N 0.53661(16) 0.33323(6) 0.91627(17) 0.0316(4) Uani 1 1 d . . . . .
N2 N 0.51489(16) 0.25017(6) 0.92879(16) 0.0273(3) Uani 1 1 d . . . . .
C1 C 0.1820(2) 0.21742(7) 0.7818(2) 0.0320(4) Uani 1 1 d . . . . .
C2 C 0.1472(2) 0.24869(9) 0.8810(2) 0.0408(5) Uani 1 1 d . . . . .
H2 H 0.199104 0.274586 0.916532 0.049 Uiso 1 1 calc R U . . .
C3 C 0.0321(3) 0.24125(11) 0.9287(3) 0.0516(6) Uani 1 1 d . . . . .
H3 H 0.008331 0.261807 0.998647 0.062 Uiso 1 1 calc R U . . .
C4 C -0.0452(2) 0.20487(11) 0.8753(3) 0.0519(7) Uani 1 1 d . . . . .
H4 H -0.122051 0.200955 0.907962 0.062 Uiso 1 1 calc R U . . .
C5 C -0.0127(2) 0.17367(10) 0.7742(3) 0.0504(6) Uani 1 1 d . . . . .
H5 H -0.066465 0.148550 0.737474 0.060 Uiso 1 1 calc R U . . .
C6 C 0.1017(2) 0.18016(8) 0.7274(3) 0.0413(5) Uani 1 1 d . . . . .
H6 H 0.125186 0.159173 0.658230 0.050 Uiso 1 1 calc R U . . .
C7 C 0.42785(19) 0.26674(7) 0.82368(19) 0.0280(4) Uani 1 1 d . . . . .
C8 C 0.5425(2) 0.20298(8) 0.9776(2) 0.0332(4) Uani 1 1 d . . . . .
H8 H 0.497260 0.175304 0.941469 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6362(2) 0.19700(8) 1.0791(2) 0.0383(5) Uani 1 1 d . . . . .
H9 H 0.656656 0.164887 1.112635 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7032(2) 0.23873(9) 1.1344(2) 0.0403(5) Uani 1 1 d . . . . .
H10 H 0.768128 0.234151 1.204210 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6744(2) 0.28546(8) 1.0875(2) 0.0379(5) Uani 1 1 d . . . . .
H11 H 0.718202 0.313204 1.125529 0.046 Uiso 1 1 calc R U . . .
C12 C 0.57815(19) 0.29187(7) 0.9809(2) 0.0293(4) Uani 1 1 d . . . . .
C13 C 0.44568(18) 0.31812(7) 0.81793(19) 0.0272(4) Uani 1 1 d . . . . .
C14 C 0.38963(18) 0.35519(7) 0.71965(19) 0.0266(4) Uani 1 1 d . . . . .
C15 C 0.28262(19) 0.34709(7) 0.6317(2) 0.0309(4) Uani 1 1 d . . . . .
H15 H 0.239165 0.317055 0.637030 0.037 Uiso 1 1 calc R U . . .
C16 C 0.23965(19) 0.38302(7) 0.5362(2) 0.0304(4) Uani 1 1 d . . . . .
H16 H 0.169071 0.376247 0.475672 0.036 Uiso 1 1 calc R U . . .
C17 C 0.29841(18) 0.42879(7) 0.52792(19) 0.0272(4) Uani 1 1 d . . . . .
C18 C 0.40698(19) 0.43651(7) 0.6146(2) 0.0320(4) Uani 1 1 d . . . . .
H18 H 0.450679 0.466455 0.608831 0.038 Uiso 1 1 calc R U . . .
C19 C 0.45064(19) 0.40059(7) 0.7085(2) 0.0321(4) Uani 1 1 d . . . . .
H19 H 0.523195 0.406819 0.766377 0.039 Uiso 1 1 calc R U . . .
C20 C 0.24401(18) 0.46748(7) 0.4298(2) 0.0282(4) Uani 1 1 d . . . . .
C21 C 0.21189(19) 0.45019(7) 0.2852(2) 0.0294(4) Uani 1 1 d . . . . .
C22 C 0.0952(2) 0.45562(8) 0.2152(2) 0.0388(5) Uani 1 1 d . . . . .
H22 H 0.031524 0.469205 0.260143 0.047 Uiso 1 1 calc R U . . .
C23 C 0.0724(3) 0.44104(9) 0.0793(3) 0.0513(7) Uani 1 1 d . . . . .
H23 H -0.006566 0.445021 0.032714 0.062 Uiso 1 1 calc R U . . .
C24 C 0.1646(3) 0.42074(10) 0.0118(3) 0.0550(7) Uani 1 1 d . . . . .
H24 H 0.148473 0.411214 -0.080532 0.066 Uiso 1 1 calc R U . . .
C25 C 0.2807(3) 0.41449(10) 0.0805(2) 0.0489(6) Uani 1 1 d . . . . .
H25 H 0.343917 0.400711 0.035292 0.059 Uiso 1 1 calc R U . . .
C26 C 0.3029(2) 0.42877(9) 0.2169(2) 0.0377(5) Uani 1 1 d . . . . .
H26 H 0.381420 0.423817 0.263957 0.045 Uiso 1 1 calc R U . . .
C27 C 0.22712(18) 0.51540(7) 0.4670(2) 0.0286(4) Uani 1 1 d . . . . .
C28 C 0.26155(19) 0.53402(7) 0.6095(2) 0.0290(4) Uani 1 1 d . . . . .
C29 C 0.3362(2) 0.57612(8) 0.6277(2) 0.0353(5) Uani 1 1 d . . . . .
H29 H 0.359420 0.592879 0.550604 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3769(2) 0.59370(9) 0.7575(2) 0.0399(5) Uani 1 1 d . . . . .
H30 H 0.427723 0.621993 0.767860 0.048 Uiso 1 1 calc R U . . .
C31 C 0.3430(2) 0.56979(10) 0.8709(2) 0.0451(6) Uani 1 1 d . . . . .
H31 H 0.372578 0.581046 0.959085 0.054 Uiso 1 1 calc R U . . .
C32 C 0.2655(3) 0.52919(10) 0.8551(2) 0.0463(6) Uani 1 1 d . . . . .
H32 H 0.240078 0.513525 0.932731 0.056 Uiso 1 1 calc R U . . .
C33 C 0.2245(2) 0.51118(8) 0.7250(2) 0.0372(5) Uani 1 1 d . . . . .
H33 H 0.171572 0.483510 0.715327 0.045 Uiso 1 1 calc R U . . .
C34 C 0.17970(18) 0.55544(7) 0.3688(2) 0.0284(4) Uani 1 1 d . . . . .
C35 C 0.0870(2) 0.58711(9) 0.4040(2) 0.0411(5) Uani 1 1 d . . . . .
H35 H 0.051733 0.581634 0.485604 0.049 Uiso 1 1 calc R U . . .
C36 C 0.0464(2) 0.62660(9) 0.3193(3) 0.0448(6) Uani 1 1 d . . . . .
H36 H -0.016591 0.647473 0.343465 0.054 Uiso 1 1 calc R U . . .
C37 C 0.0981(2) 0.63528(8) 0.2006(2) 0.0402(5) Uani 1 1 d . . . . .
H37 H 0.070691 0.662146 0.143719 0.048 Uiso 1 1 calc R U . . .
C38 C 0.1897(2) 0.60467(8) 0.1650(2) 0.0389(5) Uani 1 1 d . . . . .
H38 H 0.225468 0.610860 0.084056 0.047 Uiso 1 1 calc R U . . .
C39 C 0.2298(2) 0.56462(8) 0.2477(2) 0.0325(4) Uani 1 1 d . . . . .
H39 H 0.291521 0.543530 0.221478 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C7 1.8806(19) . ?
Se1 C1 1.934(2) . ?
N1 C12 1.333(3) . ?
N1 C13 1.370(2) . ?
N2 C8 1.375(2) . ?
N2 C12 1.383(2) . ?
N2 C7 1.398(2) . ?
C1 C2 1.372(3) . ?
C1 C6 1.398(3) . ?
C2 C3 1.409(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.359(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.395(4) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C13 1.393(3) . ?
C8 C9 1.359(3) . ?
C8 H8 0.9400 . ?
C9 C10 1.414(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.360(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.412(3) . ?
C11 H11 0.9400 . ?
C13 C14 1.472(3) . ?
C14 C15 1.395(3) . ?
C14 C19 1.399(3) . ?
C15 C16 1.390(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.393(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.400(3) . ?
C17 C20 1.494(3) . ?
C18 C19 1.382(3) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 C27 1.354(3) . ?
C20 C21 1.499(3) . ?
C21 C26 1.388(3) . ?
C21 C22 1.392(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.382(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 C28 1.494(3) . ?
C27 C34 1.498(3) . ?
C28 C33 1.390(3) . ?
C28 C29 1.394(3) . ?
C29 C30 1.386(3) . ?
C29 H29 0.9400 . ?
C30 C31 1.373(4) . ?
C30 H30 0.9400 . ?
C31 C32 1.380(4) . ?
C31 H31 0.9400 . ?
C32 C33 1.393(3) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
C34 C39 1.387(3) . ?
C34 C35 1.398(3) . ?
C35 C36 1.388(3) . ?
C35 H35 0.9400 . ?
C36 C37 1.373(4) . ?
C36 H36 0.9400 . ?
C37 C38 1.372(4) . ?
C37 H37 0.9400 . ?
C38 C39 1.389(3) . ?
C38 H38 0.9400 . ?
C39 H39 0.9400 . ?

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
C7 Se1 C1 103.19(9) . . ?
C12 N1 C13 105.86(16) . . ?
C8 N2 C12 122.18(17) . . ?
C8 N2 C7 130.98(17) . . ?
C12 N2 C7 106.82(16) . . ?
C2 C1 C6 119.7(2) . . ?
C2 C1 Se1 124.62(17) . . ?
C6 C1 Se1 115.72(18) . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C1 121.0(2) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C13 C7 N2 104.88(16) . . ?
C13 C7 Se1 134.02(15) . . ?
N2 C7 Se1 120.10(14) . . ?
C9 C8 N2 118.93(19) . . ?
C9 C8 H8 120.5 . . ?
N2 C8 H8 120.5 . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
N1 C12 N2 111.43(17) . . ?
N1 C12 C11 129.95(19) . . ?
N2 C12 C11 118.60(18) . . ?
N1 C13 C7 110.99(17) . . ?
N1 C13 C14 118.75(17) . . ?
C7 C13 C14 130.09(17) . . ?
C15 C14 C19 117.62(17) . . ?
C15 C14 C13 124.23(17) . . ?
C19 C14 C13 118.06(17) . . ?
C16 C15 C14 120.59(18) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.74(18) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 117.53(17) . . ?
C16 C17 C20 119.69(17) . . ?
C18 C17 C20 122.78(18) . . ?
C19 C18 C17 120.75(18) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C14 121.69(18) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
C27 C20 C17 122.73(17) . . ?
C27 C20 C21 121.66(17) . . ?
C17 C20 C21 115.59(16) . . ?
C26 C21 C22 118.4(2) . . ?
C26 C21 C20 118.74(18) . . ?
C22 C21 C20 122.8(2) . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 119.4(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 121.5(2) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C20 C27 C28 122.83(18) . . ?
C20 C27 C34 123.63(18) . . ?
C28 C27 C34 113.44(16) . . ?
C33 C28 C29 118.21(19) . . ?
C33 C28 C27 123.48(19) . . ?
C29 C28 C27 118.30(19) . . ?
C30 C29 C28 121.2(2) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 119.7(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C32 120.2(2) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C39 C34 C35 118.24(19) . . ?
C39 C34 C27 122.54(18) . . ?
C35 C34 C27 119.08(19) . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.4(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 120.7(2) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?

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
C6 C1 C2 C3 2.0(3) . . . . ?
Se1 C1 C2 C3 -177.74(17) . . . . ?
C1 C2 C3 C4 -1.9(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
Se1 C1 C6 C5 178.63(18) . . . . ?
C8 N2 C7 C13 -177.8(2) . . . . ?
C12 N2 C7 C13 0.8(2) . . . . ?
C8 N2 C7 Se1 -7.8(3) . . . . ?
C12 N2 C7 Se1 170.84(15) . . . . ?
C1 Se1 C7 C13 -92.6(2) . . . . ?
C1 Se1 C7 N2 100.82(17) . . . . ?
C12 N2 C8 C9 -1.0(3) . . . . ?
C7 N2 C8 C9 177.4(2) . . . . ?
N2 C8 C9 C10 0.7(3) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C13 N1 C12 N2 -1.1(2) . . . . ?
C13 N1 C12 C11 177.4(2) . . . . ?
C8 N2 C12 N1 178.99(19) . . . . ?
C7 N2 C12 N1 0.2(2) . . . . ?
C8 N2 C12 C11 0.2(3) . . . . ?
C7 N2 C12 C11 -178.5(2) . . . . ?
C10 C11 C12 N1 -177.7(2) . . . . ?
C10 C11 C12 N2 0.8(4) . . . . ?
C12 N1 C13 C7 1.7(2) . . . . ?
C12 N1 C13 C14 -174.02(19) . . . . ?
N2 C7 C13 N1 -1.5(2) . . . . ?
Se1 C7 C13 N1 -169.54(17) . . . . ?
N2 C7 C13 C14 173.5(2) . . . . ?
Se1 C7 C13 C14 5.5(4) . . . . ?
N1 C13 C14 C15 -167.8(2) . . . . ?
C7 C13 C14 C15 17.5(4) . . . . ?
N1 C13 C14 C19 15.6(3) . . . . ?
C7 C13 C14 C19 -159.1(2) . . . . ?
C19 C14 C15 C16 0.4(3) . . . . ?
C13 C14 C15 C16 -176.2(2) . . . . ?
C14 C15 C16 C17 -2.4(3) . . . . ?
C15 C16 C17 C18 3.4(3) . . . . ?
C15 C16 C17 C20 -176.0(2) . . . . ?
C16 C17 C18 C19 -2.6(3) . . . . ?
C20 C17 C18 C19 176.8(2) . . . . ?
C17 C18 C19 C14 0.8(3) . . . . ?
C15 C14 C19 C18 0.3(3) . . . . ?
C13 C14 C19 C18 177.2(2) . . . . ?
C16 C17 C20 C27 130.5(2) . . . . ?
C18 C17 C20 C27 -48.9(3) . . . . ?
C16 C17 C20 C21 -51.1(3) . . . . ?
C18 C17 C20 C21 129.5(2) . . . . ?
C27 C20 C21 C26 122.2(2) . . . . ?
C17 C20 C21 C26 -56.2(3) . . . . ?
C27 C20 C21 C22 -56.4(3) . . . . ?
C17 C20 C21 C22 125.2(2) . . . . ?
C26 C21 C22 C23 -1.7(3) . . . . ?
C20 C21 C22 C23 176.9(2) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C22 C21 C26 C25 2.2(3) . . . . ?
C20 C21 C26 C25 -176.4(2) . . . . ?
C24 C25 C26 C21 -1.4(4) . . . . ?
C17 C20 C27 C28 0.1(3) . . . . ?
C21 C20 C27 C28 -178.23(19) . . . . ?
C17 C20 C27 C34 176.27(19) . . . . ?
C21 C20 C27 C34 -2.1(3) . . . . ?
C20 C27 C28 C33 -51.7(3) . . . . ?
C34 C27 C28 C33 131.9(2) . . . . ?
C20 C27 C28 C29 127.4(2) . . . . ?
C34 C27 C28 C29 -49.1(3) . . . . ?
C33 C28 C29 C30 2.6(3) . . . . ?
C27 C28 C29 C30 -176.5(2) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C29 C30 C31 C32 -1.9(4) . . . . ?
C30 C31 C32 C33 2.2(4) . . . . ?
C29 C28 C33 C32 -2.4(3) . . . . ?
C27 C28 C33 C32 176.7(2) . . . . ?
C31 C32 C33 C28 0.1(4) . . . . ?
C20 C27 C34 C39 -51.1(3) . . . . ?
C28 C27 C34 C39 125.3(2) . . . . ?
C20 C27 C34 C35 133.3(2) . . . . ?
C28 C27 C34 C35 -50.2(3) . . . . ?
C39 C34 C35 C36 0.1(3) . . . . ?
C27 C34 C35 C36 175.8(2) . . . . ?
C34 C35 C36 C37 -0.7(4) . . . . ?
C35 C36 C37 C38 0.3(4) . . . . ?
C36 C37 C38 C39 0.6(4) . . . . ?
C35 C34 C39 C38 0.8(3) . . . . ?
C27 C34 C39 C38 -174.75(19) . . . . ?
C37 C38 C39 C34 -1.2(3) . . . . ?

_refine_diff_density_max         0.815
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.068

