# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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data_mo_gs_ab_2_560_0m
_database_code_depnum_ccdc_archive 'CCDC 2244978'
loop_
_audit_author_name
_audit_author_address
'Ramana babu'
;IITH
India
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H23 N O2 S Se'
_chemical_formula_sum            'C28 H23 N O2 S Se'
_chemical_formula_weight         516.49
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.9442(10)
_cell_length_b                   11.3228(10)
_cell_length_c                   10.8455(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.163(3)
_cell_angle_gamma                90
_cell_volume                     1220.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8094
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.596
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0965 before and 0.0766 after correction.
The Ratio of minimum to maximum transmission is 0.7776.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.096
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12026
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.049
_diffrn_ambient_temperature      299.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    0.918
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                4536
_reflns_number_total             5161
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1794 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.042(6)
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5161
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0120P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22) = Uanis(C27)
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C3(H3), C4(H4), C21(H21), C20(H20), C19(H19), C18(H18),
 C17(H17), C9(H9), C10(H10), C11(H11), C12(H12), C27(H27), C26(H26), C24(H24),
 C23(H23)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.53922(3) 0.71907(4) 0.21412(3) 0.05030(14) Uani 1 1 d . . . . .
S1 S 0.83298(7) 0.37748(8) 0.46875(8) 0.0439(2) Uani 1 1 d . . . . .
O1 O 0.9567(2) 0.3981(3) 0.4118(2) 0.0607(8) Uani 1 1 d . . . . .
O2 O 0.7981(3) 0.2616(2) 0.5064(3) 0.0612(7) Uani 1 1 d . . . . .
C14 C 0.5895(3) 0.5776(3) 0.2963(3) 0.0381(7) Uani 1 1 d . . . . .
C13 C 0.4988(3) 0.4987(3) 0.3554(3) 0.0373(7) Uani 1 1 d . . . . .
N1 N 0.7098(2) 0.4193(3) 0.3651(2) 0.0378(6) Uani 1 1 d . . . . .
C6 C 0.9006(3) 0.5753(4) 0.6005(3) 0.0464(9) Uani 1 1 d . . . . .
H6 H 0.964497 0.589282 0.541831 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5722(3) 0.4007(3) 0.3964(3) 0.0358(7) Uani 1 1 d . . . . .
C5 C 0.8185(3) 0.4761(3) 0.5920(3) 0.0375(7) Uani 1 1 d . . . . .
C7 C 0.8860(4) 0.6525(4) 0.6967(4) 0.0526(9) Uani 1 1 d . . . . .
H7 H 0.942604 0.717676 0.703654 0.063 Uiso 1 1 calc R U . . .
C2 C 0.7898(4) 0.6361(4) 0.7834(3) 0.0511(9) Uani 1 1 d . . . . .
C1 C 0.7725(5) 0.7256(7) 0.8843(4) 0.0857(14) Uani 1 1 d . . . . .
H1A H 0.722030 0.791735 0.852052 0.129 Uiso 1 1 calc R U . . .
H1B H 0.859308 0.751976 0.914681 0.129 Uiso 1 1 calc R U . . .
H1C H 0.725179 0.690136 0.950316 0.129 Uiso 1 1 calc R U . . .
C3 C 0.7092(4) 0.5375(5) 0.7724(4) 0.0624(12) Uani 1 1 d . . . . .
H3 H 0.643870 0.525034 0.830098 0.075 Uiso 1 1 calc R U . . .
C4 C 0.7224(4) 0.4566(4) 0.6782(4) 0.0552(10) Uani 1 1 d . . . . .
H4 H 0.667480 0.390147 0.673085 0.066 Uiso 1 1 calc R U . . .
C15 C 0.7154(3) 0.5300(3) 0.3038(3) 0.0368(7) Uani 1 1 d . . . . .
C16 C 0.8385(3) 0.5719(4) 0.2441(3) 0.0447(8) Uani 1 1 d . . . . .
C21 C 0.8887(4) 0.6838(4) 0.2688(4) 0.0614(12) Uani 1 1 d . . . . .
H21 H 0.847412 0.732164 0.325368 0.074 Uiso 1 1 calc R U . . .
C20 C 1.0009(4) 0.7233(7) 0.2089(4) 0.0859(16) Uani 1 1 d . . . . .
H20 H 1.035315 0.798206 0.225817 0.103 Uiso 1 1 calc R U . . .
C19 C 1.0618(5) 0.6516(7) 0.1237(6) 0.097(2) Uani 1 1 d . . . . .
H19 H 1.136732 0.678322 0.083227 0.116 Uiso 1 1 calc R U . . .
C18 C 1.0119(5) 0.5427(7) 0.0997(5) 0.0947(19) Uani 1 1 d . . . . .
H18 H 1.052423 0.494720 0.042144 0.114 Uiso 1 1 calc R U . . .
C17 C 0.9011(4) 0.5021(5) 0.1601(4) 0.0698(13) Uani 1 1 d . . . . .
H17 H 0.868428 0.426535 0.143617 0.084 Uiso 1 1 calc R U . . .
C9 C 0.5124(3) 0.3030(4) 0.4488(3) 0.0498(9) Uani 1 1 d . . . . .
H9 H 0.562655 0.237733 0.474759 0.060 Uiso 1 1 calc R U . . .
C10 C 0.3752(4) 0.3074(4) 0.4607(3) 0.0586(11) Uani 1 1 d . . . . .
H10 H 0.331625 0.243426 0.495123 0.070 Uiso 1 1 calc R U . . .
C11 C 0.3003(3) 0.4052(5) 0.4224(3) 0.0564(11) Uani 1 1 d . . . . .
H11 H 0.207913 0.405236 0.433084 0.068 Uiso 1 1 calc R U . . .
C12 C 0.3584(3) 0.5019(4) 0.3691(3) 0.0481(9) Uani 1 1 d . . . . .
H12 H 0.307184 0.566668 0.343196 0.058 Uiso 1 1 calc R U . . .
C22 C 0.4470(3) 0.6551(3) 0.0699(3) 0.0439(6) Uani 1 1 d . . . . .
C27 C 0.4227(3) 0.5371(3) 0.0513(3) 0.0439(6) Uani 1 1 d . . . . .
H27 H 0.450223 0.482439 0.111070 0.053 Uiso 1 1 calc R U . . .
C26 C 0.3570(4) 0.4992(4) -0.0570(3) 0.0537(10) Uani 1 1 d . . . . .
H26 H 0.340019 0.419075 -0.068097 0.064 Uiso 1 1 calc R U . . .
C25 C 0.3163(4) 0.5776(4) -0.1482(3) 0.0547(10) Uani 1 1 d . . . . .
C28 C 0.2507(6) 0.5333(6) -0.2680(4) 0.0870(16) Uani 1 1 d . . . . .
H28A H 0.316224 0.492121 -0.314613 0.131 Uiso 1 1 calc R U . . .
H28B H 0.216130 0.599101 -0.315148 0.131 Uiso 1 1 calc R U . . .
H28C H 0.178373 0.480634 -0.250123 0.131 Uiso 1 1 calc R U . . .
C24 C 0.3403(4) 0.6963(4) -0.1277(4) 0.0604(12) Uani 1 1 d . . . . .
H24 H 0.313547 0.750638 -0.188010 0.072 Uiso 1 1 calc R U . . .
C23 C 0.4034(3) 0.7365(4) -0.0191(3) 0.0536(10) Uani 1 1 d . . . . .
H23 H 0.416427 0.816967 -0.006110 0.064 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 C14 1.892(4) . ?
Se1 C22 1.925(4) . ?
S1 O1 1.417(3) . ?
S1 O2 1.422(3) . ?
S1 N1 1.699(3) . ?
S1 C5 1.752(4) . ?
C14 C13 1.438(5) . ?
C14 C15 1.362(4) . ?
C13 C8 1.392(5) . ?
C13 C12 1.410(4) . ?
N1 C8 1.438(4) . ?
N1 C15 1.420(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.389(5) . ?
C6 C7 1.373(5) . ?
C8 C9 1.388(5) . ?
C5 C4 1.380(5) . ?
C7 H7 0.9300 . ?
C7 C2 1.379(5) . ?
C2 C1 1.505(6) . ?
C2 C3 1.377(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.382(6) . ?
C4 H4 0.9300 . ?
C15 C16 1.484(4) . ?
C16 C21 1.384(6) . ?
C16 C17 1.373(6) . ?
C21 H21 0.9300 . ?
C21 C20 1.386(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.387(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.351(9) . ?
C18 H18 0.9300 . ?
C18 C17 1.382(6) . ?
C17 H17 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.376(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(6) . ?
C12 H12 0.9300 . ?
C22 C27 1.371(6) . ?
C22 C23 1.392(5) . ?
C27 H27 0.9300 . ?
C27 C26 1.390(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.379(5) . ?
C25 C28 1.517(6) . ?
C25 C24 1.382(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C23 1.390(6) . ?
C23 H23 0.9300 . ?

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
C14 Se1 C22 99.99(14) . . ?
O1 S1 O2 120.21(18) . . ?
O1 S1 N1 106.35(15) . . ?
O1 S1 C5 108.98(16) . . ?
O2 S1 N1 105.66(15) . . ?
O2 S1 C5 109.95(18) . . ?
N1 S1 C5 104.45(14) . . ?
C13 C14 Se1 125.2(2) . . ?
C15 C14 Se1 126.1(3) . . ?
C15 C14 C13 108.6(3) . . ?
C8 C13 C14 107.9(3) . . ?
C8 C13 C12 119.7(3) . . ?
C12 C13 C14 132.2(3) . . ?
C8 N1 S1 118.1(2) . . ?
C15 N1 S1 121.1(2) . . ?
C15 N1 C8 107.1(2) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C7 C6 C5 119.1(3) . . ?
C13 C8 N1 107.4(3) . . ?
C9 C8 C13 122.6(3) . . ?
C9 C8 N1 129.8(3) . . ?
C6 C5 S1 120.1(3) . . ?
C4 C5 S1 119.6(3) . . ?
C4 C5 C6 120.3(3) . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C2 121.9(4) . . ?
C2 C7 H7 119.0 . . ?
C7 C2 C1 120.4(4) . . ?
C3 C2 C7 117.8(4) . . ?
C3 C2 C1 121.8(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.1(3) . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C14 C15 N1 108.9(3) . . ?
C14 C15 C16 128.2(3) . . ?
N1 C15 C16 122.3(3) . . ?
C21 C16 C15 120.4(3) . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 C21 119.1(4) . . ?
C16 C21 H21 120.1 . . ?
C16 C21 C20 119.7(5) . . ?
C20 C21 H21 120.1 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.1(6) . . ?
C19 C20 H20 119.9 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.8(5) . . ?
C18 C19 H19 120.1 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.4(6) . . ?
C17 C18 H18 119.8 . . ?
C16 C17 C18 120.8(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C8 C9 H9 121.6 . . ?
C10 C9 C8 116.8(4) . . ?
C10 C9 H9 121.6 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(4) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.1(3) . . ?
C12 C11 H11 119.0 . . ?
C13 C12 H12 121.4 . . ?
C11 C12 C13 117.2(4) . . ?
C11 C12 H12 121.4 . . ?
C27 C22 Se1 124.2(3) . . ?
C27 C22 C23 119.7(3) . . ?
C23 C22 Se1 116.1(3) . . ?
C22 C27 H27 120.0 . . ?
C22 C27 C26 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 119.2 . . ?
C25 C26 C27 121.6(4) . . ?
C25 C26 H26 119.2 . . ?
C26 C25 C28 120.5(4) . . ?
C26 C25 C24 117.8(4) . . ?
C24 C25 C28 121.7(4) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C24 H24 119.2 . . ?
C25 C24 C23 121.7(4) . . ?
C23 C24 H24 119.2 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.4 . . ?

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
Se1 C14 C13 C8 175.4(2) . . . . ?
Se1 C14 C13 C12 0.0(5) . . . . ?
Se1 C14 C15 N1 -175.6(2) . . . . ?
Se1 C14 C15 C16 -4.4(5) . . . . ?
Se1 C22 C27 C26 -179.0(3) . . . . ?
Se1 C22 C23 C24 177.8(3) . . . . ?
S1 N1 C8 C13 140.5(2) . . . . ?
S1 N1 C8 C9 -44.1(4) . . . . ?
S1 N1 C15 C14 -139.9(2) . . . . ?
S1 N1 C15 C16 48.1(4) . . . . ?
S1 C5 C4 C3 -177.7(3) . . . . ?
O1 S1 N1 C8 176.1(3) . . . . ?
O1 S1 N1 C15 -48.5(3) . . . . ?
O1 S1 C5 C6 16.5(3) . . . . ?
O1 S1 C5 C4 -165.6(3) . . . . ?
O2 S1 N1 C8 47.3(3) . . . . ?
O2 S1 N1 C15 -177.3(2) . . . . ?
O2 S1 C5 C6 150.2(3) . . . . ?
O2 S1 C5 C4 -31.9(3) . . . . ?
C14 C13 C8 N1 1.1(3) . . . . ?
C14 C13 C8 C9 -174.7(3) . . . . ?
C14 C13 C12 C11 174.3(3) . . . . ?
C14 C15 C16 C21 60.0(5) . . . . ?
C14 C15 C16 C17 -117.5(4) . . . . ?
C13 C14 C15 N1 1.0(4) . . . . ?
C13 C14 C15 C16 172.3(3) . . . . ?
C13 C8 C9 C10 -0.9(5) . . . . ?
N1 S1 C5 C6 -96.9(3) . . . . ?
N1 S1 C5 C4 81.1(3) . . . . ?
N1 C8 C9 C10 -175.7(3) . . . . ?
N1 C15 C16 C21 -129.8(4) . . . . ?
N1 C15 C16 C17 52.7(5) . . . . ?
C6 C5 C4 C3 0.2(6) . . . . ?
C6 C7 C2 C1 -177.1(4) . . . . ?
C6 C7 C2 C3 1.3(6) . . . . ?
C8 C13 C12 C11 -0.6(5) . . . . ?
C8 N1 C15 C14 -0.3(3) . . . . ?
C8 N1 C15 C16 -172.3(3) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C5 S1 N1 C8 -68.7(3) . . . . ?
C5 S1 N1 C15 66.7(3) . . . . ?
C5 C6 C7 C2 -1.8(6) . . . . ?
C7 C6 C5 S1 178.9(3) . . . . ?
C7 C6 C5 C4 1.0(5) . . . . ?
C7 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C1 C2 C3 C4 178.4(4) . . . . ?
C15 C14 C13 C8 -1.4(4) . . . . ?
C15 C14 C13 C12 -176.7(3) . . . . ?
C15 N1 C8 C13 -0.5(3) . . . . ?
C15 N1 C8 C9 174.9(3) . . . . ?
C15 C16 C21 C20 -177.6(4) . . . . ?
C15 C16 C17 C18 176.9(4) . . . . ?
C16 C21 C20 C19 0.6(7) . . . . ?
C21 C16 C17 C18 -0.7(7) . . . . ?
C21 C20 C19 C18 -0.3(9) . . . . ?
C20 C19 C18 C17 -0.4(10) . . . . ?
C19 C18 C17 C16 0.9(9) . . . . ?
C17 C16 C21 C20 -0.1(6) . . . . ?
C9 C10 C11 C12 1.0(6) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C12 C13 C8 N1 177.2(3) . . . . ?
C12 C13 C8 C9 1.4(5) . . . . ?
C22 Se1 C14 C13 -71.2(3) . . . . ?
C22 Se1 C14 C15 105.0(3) . . . . ?
C22 C27 C26 C25 0.8(6) . . . . ?
C27 C22 C23 C24 -2.4(5) . . . . ?
C27 C26 C25 C28 177.0(4) . . . . ?
C27 C26 C25 C24 -1.4(6) . . . . ?
C26 C25 C24 C23 0.1(6) . . . . ?
C25 C24 C23 C22 1.8(6) . . . . ?
C28 C25 C24 C23 -178.4(4) . . . . ?
C23 C22 C27 C26 1.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_gs_ab_2_537_0m
_database_code_depnum_ccdc_archive 'CCDC 2256835'
loop_
_audit_author_name
_audit_author_address
'Ramana babu'
;IITH
India
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_chemical_formula_moiety         'C27 H21 N O2 S Se'
_chemical_formula_sum            'C27 H21 N O2 S Se'
_chemical_formula_weight         502.499
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.08110 2.30834 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84090 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   5.9597(4)
_cell_length_b                   18.6637(15)
_cell_length_c                   20.6440(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2296.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    346
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      31.21
_cell_measurement_theta_min      2.71
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1525 before and 0.0875 after correction.
The Ratio of minimum to maximum transmission is 0.7129.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             1024.979
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.095
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9993
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19920
_diffrn_reflns_point_group_measured_fraction_full 0.9964
_diffrn_reflns_point_group_measured_fraction_max 0.9963
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.18
_diffrn_ambient_temperature      299.00
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.992
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_gt                4309
_reflns_number_total             5060
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.3074
_refine_diff_density_min         -0.5272
_refine_diff_density_rms         0.0580
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.078(8)
_refine_ls_d_res_high            0.7800
_refine_ls_d_res_low             9.3318
_refine_ls_goodness_of_fit_ref   1.0275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.0275
_refine_ls_shift/su_max          -0.0018
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+0.0434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0856
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C25(H25), C26(H26), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Se1 Se 0.73650(5) 0.420264(17) 0.377171(12) 0.05244(11) Uani 1.000000 .
S1 S 0.06974(12) 0.30372(4) 0.21912(3) 0.04250(17) Uani 1.000000 .
O1 O -0.1035(4) 0.25472(12) 0.23675(10) 0.0631(6) Uani 1.000000 .
O2 O 0.0178(4) 0.36889(10) 0.18632(10) 0.0545(5) Uani 1.000000 .
C1 C 0.5015(5) 0.36280(14) 0.34362(11) 0.0376(6) Uani 1.000000 .
N2 N 0.1931(4) 0.32746(10) 0.28943(9) 0.0364(5) Uani 1.000000 .
C3 C 0.3646(5) 0.44769(13) 0.25629(11) 0.0341(5) Uani 1.000000 .
C4 C 0.3792(5) 0.44065(14) 0.47255(13) 0.0467(7) Uani 1.000000 .
H4 H 0.2941(5) 0.40855(14) 0.44840(13) 0.0560(8) Uiso 1.000000 R
C27 C 0.3634(4) 0.38065(12) 0.29442(11) 0.0339(5) Uani 1.000000 .
C2 C 0.2777(5) 0.25917(13) 0.17474(11) 0.0424(6) Uani 1.000000 .
C25 C 0.3046(7) 0.18529(16) 0.18262(15) 0.0658(10) Uani 1.000000 .
H25 H 0.2149(7) 0.16002(16) 0.21156(15) 0.0789(12) Uiso 1.000000 R
C26 C 0.4650(8) 0.15088(19) 0.14703(17) 0.0734(11) Uani 1.000000 .
H26 H 0.4805(8) 0.10155(19) 0.15157(17) 0.0881(13) Uiso 1.000000 R
C5 C 0.6023(7) 0.1858(2) 0.10543(17) 0.0701(10) Uani 1.000000 .
C6 C 0.5736(8) 0.2602(2) 0.09804(17) 0.0750(11) Uani 1.000000 .
H6 H 0.6651(8) 0.2855(2) 0.06962(17) 0.0900(13) Uiso 1.000000 R
C7 C 0.4118(6) 0.29531(16) 0.13247(14) 0.0609(8) Uani 1.000000 .
H7 H 0.3930(6) 0.34441(16) 0.12701(14) 0.0731(10) Uiso 1.000000 R
C8 C 0.7848(9) 0.1482(3) 0.0676(2) 0.1072(17) Uani 1.000000 .
H8a H 0.9288(9) 0.1625(15) 0.0839(12) 0.161(2) Uiso 1.000000 GR
H8b H 0.768(4) 0.0973(3) 0.0722(15) 0.161(2) Uiso 1.000000 GR
H8c H 0.773(4) 0.1609(16) 0.0227(4) 0.161(2) Uiso 1.000000 GR
C9 C 0.2380(5) 0.27483(12) 0.33846(11) 0.0384(6) Uani 1.000000 .
C10 C 0.1159(6) 0.21459(14) 0.35698(13) 0.0525(8) Uani 1.000000 .
H10 H -0.0139(6) 0.20105(14) 0.33516(13) 0.0630(10) Uiso 1.000000 R
C11 C 0.1951(7) 0.17600(14) 0.40882(14) 0.0606(10) Uani 1.000000 .
H11 H 0.1160(7) 0.13578(14) 0.42243(14) 0.0727(12) Uiso 1.000000 R
C12 C 0.3877(7) 0.19496(16) 0.44119(14) 0.0611(10) Uani 1.000000 .
H12 H 0.4385(7) 0.16666(16) 0.47525(14) 0.0733(12) Uiso 1.000000 R
C13 C 0.5074(6) 0.25574(16) 0.42374(12) 0.0506(7) Uani 1.000000 .
H13 H 0.6351(6) 0.26962(16) 0.44638(12) 0.0608(9) Uiso 1.000000 R
C14 C 0.4295(5) 0.29517(13) 0.37118(12) 0.0401(6) Uani 1.000000 .
C15 C 0.1876(5) 0.49612(14) 0.26042(14) 0.0493(8) Uani 1.000000 .
H15 H 0.0596(5) 0.48430(14) 0.28384(14) 0.0591(9) Uiso 1.000000 R
C16 C 0.2021(6) 0.56198(15) 0.22966(16) 0.0600(9) Uani 1.000000 .
H16 H 0.0835(6) 0.59422(15) 0.23243(16) 0.0720(10) Uiso 1.000000 R
C17 C 0.3912(6) 0.57983(16) 0.19508(14) 0.0525(7) Uani 1.000000 .
H17 H 0.4014(6) 0.62452(16) 0.17538(14) 0.0630(9) Uiso 1.000000 R
C18 C 0.5627(6) 0.53254(15) 0.18960(13) 0.0497(7) Uani 1.000000 .
H18 H 0.6886(6) 0.54443(15) 0.16522(13) 0.0596(9) Uiso 1.000000 R
C19 C 0.5512(5) 0.46604(14) 0.22041(12) 0.0432(6) Uani 1.000000 .
H19 H 0.6700(5) 0.43397(14) 0.21673(12) 0.0518(8) Uiso 1.000000 R
C20 C 0.5894(5) 0.45993(14) 0.45183(12) 0.0410(6) Uani 1.000000 .
C21 C 0.2937(6) 0.46903(15) 0.52951(13) 0.0541(8) Uani 1.000000 .
H21 H 0.1525(6) 0.45482(15) 0.54374(13) 0.0649(9) Uiso 1.000000 R
C22 C 0.4122(8) 0.51705(18) 0.56474(16) 0.0649(9) Uani 1.000000 .
H22 H 0.3525(8) 0.53571(18) 0.60279(16) 0.0778(11) Uiso 1.000000 R
C23 C 0.6206(8) 0.53803(18) 0.54403(16) 0.0708(11) Uani 1.000000 .
H23 H 0.7023(8) 0.57122(18) 0.56795(16) 0.0849(13) Uiso 1.000000 R
C24 C 0.7097(7) 0.50987(16) 0.48751(16) 0.0602(9) Uani 1.000000 .
H24 H 0.8506(7) 0.52450(16) 0.47343(16) 0.0722(10) Uiso 1.000000 R


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 1.895(3) . ?
Se1 C20 1.921(3) . ?
S1 O1 1.426(2) . ?
S1 O2 1.426(2) . ?
S1 N2 1.686(2) . ?
S1 C2 1.751(3) . ?
C1 C27 1.349(4) . ?
C1 C14 1.449(4) . ?
N2 C27 1.423(3) . ?
N2 C9 1.436(3) . ?
C3 C27 1.478(3) . ?
C3 C15 1.391(4) . ?
C3 C19 1.380(4) . ?
C4 H4 0.9300 . ?
C4 C20 1.372(4) . ?
C4 C21 1.387(4) . ?
C2 C25 1.398(4) . ?
C2 C7 1.362(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.366(5) . ?
C26 H26 0.9300 . ?
C26 C5 1.353(5) . ?
C5 C6 1.408(5) . ?
C5 C8 1.511(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(5) . ?
C7 H7 0.9300 . ?
C8 H8a 0.9600 . ?
C8 H8b 0.9600 . ?
C8 H8c 0.9600 . ?
C9 C10 1.393(4) . ?
C9 C14 1.380(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.355(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(4) . ?
C19 H19 0.9300 . ?
C20 C24 1.387(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.353(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(5) . ?
C24 H24 0.9300 . ?

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
C20 Se1 C1 100.03(11) . . ?
O2 S1 O1 120.72(15) . . ?
N2 S1 O1 105.33(12) . . ?
N2 S1 O2 106.21(11) . . ?
C2 S1 O1 109.95(13) . . ?
C2 S1 O2 108.07(13) . . ?
C2 S1 N2 105.47(12) . . ?
C27 C1 Se1 125.89(19) . . ?
C14 C1 Se1 124.62(19) . . ?
C14 C1 C27 109.3(2) . . ?
C27 N2 S1 123.81(16) . . ?
C9 N2 S1 120.55(16) . . ?
C9 N2 C27 107.1(2) . . ?
C15 C3 C27 120.9(2) . . ?
C19 C3 C27 120.0(2) . . ?
C19 C3 C15 118.9(2) . . ?
C20 C4 H4 120.01(16) . . ?
C21 C4 H4 120.01(19) . . ?
C21 C4 C20 120.0(3) . . ?
N2 C27 C1 108.5(2) . . ?
C3 C27 C1 127.4(2) . . ?
C3 C27 N2 123.7(2) . . ?
C25 C2 S1 119.3(2) . . ?
C7 C2 S1 121.0(2) . . ?
C7 C2 C25 119.7(3) . . ?
H25 C25 C2 120.6(2) . . ?
C26 C25 C2 118.8(3) . . ?
C26 C25 H25 120.6(2) . . ?
H26 C26 C25 118.7(2) . . ?
C5 C26 C25 122.6(3) . . ?
C5 C26 H26 118.7(2) . . ?
C6 C5 C26 118.0(3) . . ?
C8 C5 C26 122.7(4) . . ?
C8 C5 C6 119.3(4) . . ?
H6 C6 C5 119.9(2) . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9(2) . . ?
C6 C7 C2 120.7(3) . . ?
H7 C7 C2 119.66(17) . . ?
H7 C7 C6 119.7(2) . . ?
H8a C8 C5 109.5 . . ?
H8b C8 C5 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C5 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
C10 C9 N2 130.4(3) . . ?
C14 C9 N2 108.1(2) . . ?
C14 C9 C10 121.3(3) . . ?
H10 C10 C9 121.38(19) . . ?
C11 C10 C9 117.2(3) . . ?
C11 C10 H10 121.4(2) . . ?
H11 C11 C10 119.0(2) . . ?
C12 C11 C10 122.1(3) . . ?
C12 C11 H11 118.97(17) . . ?
H12 C12 C11 119.55(17) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6(2) . . ?
H13 C13 C12 121.2(2) . . ?
C14 C13 C12 117.6(3) . . ?
C14 C13 H13 121.19(18) . . ?
C9 C14 C1 107.0(2) . . ?
C13 C14 C1 131.9(3) . . ?
C13 C14 C9 120.8(3) . . ?
H15 C15 C3 119.98(15) . . ?
C16 C15 C3 120.0(3) . . ?
C16 C15 H15 119.98(18) . . ?
H16 C16 C15 119.88(18) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.88(17) . . ?
H17 C17 C16 119.87(17) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.87(17) . . ?
H18 C18 C17 119.88(17) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.88(17) . . ?
C18 C19 C3 120.3(3) . . ?
H19 C19 C3 119.84(15) . . ?
H19 C19 C18 119.84(17) . . ?
C4 C20 Se1 124.4(2) . . ?
C24 C20 Se1 116.7(2) . . ?
C24 C20 C4 118.8(3) . . ?
H21 C21 C4 119.44(19) . . ?
C22 C21 C4 121.1(3) . . ?
C22 C21 H21 119.4(2) . . ?
H22 C22 C21 120.2(2) . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2(2) . . ?
H23 C23 C22 120.0(2) . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 120.0(2) . . ?
C23 C24 C20 120.3(4) . . ?
H24 C24 C20 119.9(2) . . ?
H24 C24 C23 119.9(2) . . ?

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
Se1 C1 C27 N2 -172.7(2) . . . . ?
Se1 C1 C27 C3 0.1(3) . . . . ?
Se1 C1 C14 C9 172.4(2) . . . . ?
Se1 C1 C14 C13 -1.8(3) . . . . ?
Se1 C20 C4 C21 175.8(2) . . . . ?
Se1 C20 C24 C23 -176.4(2) . . . . ?
S1 N2 C27 C1 -148.6(2) . . . . ?
S1 N2 C27 C3 38.3(2) . . . . ?
S1 N2 C9 C10 -35.6(3) . . . . ?
S1 N2 C9 C14 148.3(2) . . . . ?
S1 C2 C25 C26 179.0(3) . . . . ?
S1 C2 C7 C6 180.0(3) . . . . ?
C1 C27 N2 C9 -0.9(2) . . . . ?
C1 C27 C3 C15 -112.9(3) . . . . ?
C1 C27 C3 C19 61.4(3) . . . . ?
C1 C14 C9 N2 1.9(2) . . . . ?
C1 C14 C9 C10 -174.7(2) . . . . ?
C1 C14 C13 C12 174.5(3) . . . . ?
N2 C27 C3 C15 59.0(3) . . . . ?
N2 C27 C3 C19 -126.8(2) . . . . ?
N2 C9 C10 C11 -176.2(3) . . . . ?
N2 C9 C14 C13 176.9(2) . . . . ?
C3 C15 C16 C17 -0.1(4) . . . . ?
C3 C19 C18 C17 0.5(3) . . . . ?
C4 C20 C24 C23 1.8(3) . . . . ?
C4 C21 C22 C23 -0.1(4) . . . . ?
C2 C25 C26 C5 1.5(4) . . . . ?
C2 C7 C6 C5 0.6(4) . . . . ?
C25 C26 C5 C6 -1.4(5) . . . . ?
C25 C26 C5 C8 178.0(4) . . . . ?
C26 C5 C6 C7 0.3(4) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C9 C14 C13 C12 1.0(3) . . . . ?
C10 C11 C12 C13 1.9(4) . . . . ?
C11 C12 C13 C14 -2.1(3) . . . . ?
C15 C16 C17 C18 1.5(4) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C20 C24 C23 C22 -0.5(4) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?


_olex2_exptl_crystal_mounting_method 'Nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
