# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_t6_auto
_database_code_depnum_ccdc_archive 'CCDC 2364346'
loop_
_audit_author_name
_audit_author_address
'Abhishek Kumar'
;Banaras Hindu University
India
;
_audit_update_record             
;
2024-06-21 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2024-05-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H12 Cl3 N3 Se3'
_chemical_formula_sum            'C21 H12 Cl3 N3 Se3'
_chemical_formula_weight         649.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Se Cl'
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'
Cl Cl 0.1484 0.1585 '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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   24.4179(6)
_cell_length_b                   8.94957(18)
_cell_length_c                   10.6055(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.759(2)
_cell_angle_gamma                90
_cell_volume                     2296.39(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17721
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.7510
_cell_measurement_theta_min      2.4230
_shelx_estimated_absorpt_T_max   0.474
_shelx_estimated_absorpt_T_min   0.396
_exptl_absorpt_coefficient_mu    5.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1248
_exptl_crystal_preparation       'With Acetonitrile by slow evaporation'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            48887
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.079
_diffrn_reflns_theta_min         2.426
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  35.00   0.50   13.31    --   11.77-108.00-147.00   78
  2  ω    -26.00  -1.00   0.50   13.31    --  -11.14 -99.00 -30.00   50
  3  ω    -25.00  12.00   0.50   13.31    --  -11.14  38.00-180.00   74
  4  ω    -22.00  19.00   0.50   13.31    --  -11.14 -99.00-120.00   82
  5  ω    -26.00   4.00   0.50   13.31    --  -11.14 -99.00  60.00   60
  6  ω    -26.00  40.00   0.50   13.31    --  -11.14  57.00 -90.00  132
  7  ω    -78.00 -46.00   0.50   13.31    --  -11.14 -57.00-180.00   64
  8  ω    -37.00   1.00   0.50   13.31    --  -11.14 -38.00  60.00   76
  9  ω    -24.00   4.00   0.50   13.31    --  -11.14 -99.00   0.00   56
 10  ω    -20.00  18.00   0.50   13.31    --  -11.14 -99.00 -60.00   76
 11  ω     -6.00  52.00   0.50   13.31    --  -11.14  38.00  60.00  116
 12  ω    -17.00  23.00   0.50   13.31    --  -11.14 -99.00 120.00   80
 13  ω    -29.00  -3.00   0.50   13.31    --  -11.14 -57.00-180.00   52
 14  ω     20.00  55.00   0.50   13.31    --  -11.14  38.00-180.00   70
 15  ω    -25.00   0.00   0.50   13.31    --  -11.14 -99.00-150.00   50
 16  ω     -8.00  74.00   0.50   13.31    --   11.77  19.00 120.00  164
 17  ω     24.00  51.00   0.50   13.31    --   11.77-125.00 -60.00   54
 18  ω    -48.00   5.00   0.50   13.31    --   11.77 -19.00  30.00  106
 19  ω     59.00  84.00   0.50   13.31    --   11.77  19.00-150.00   50
 20  ω     14.00  46.00   0.50   13.31    --   11.77-125.00-120.00   64
 21  ω     -1.00  56.00   0.50   13.31    --   11.77  38.00  60.00  114
 22  ω    -54.00 -15.00   0.50   13.31    --   11.77 -19.00 -90.00   78
 23  ω     31.00  80.00   0.50   13.31    --   11.77  57.00 -60.00   98
 24  ω     -8.00  17.00   0.50   13.31    --   11.77  57.00 -60.00   50
 25  ω     19.00  46.00   0.50   13.31    --   11.77  19.00-150.00   54
 26  ω     24.00  51.00   0.50   13.31    --   11.77-125.00   0.00   54
 27  ω     -2.00  73.00   0.50   13.31    --   11.77  38.00   0.00  150
 28  ω     -2.00  24.00   0.50   13.31    --   11.77  38.00 -30.00   52
 29  ω    -46.00 -14.00   0.50   13.31    --   11.77 -77.00  60.00   64
 30  ω     25.00  51.00   0.50   13.31    --   11.77-125.00-180.00   52
 31  ω     48.00  73.00   0.50   13.31    --   11.77  77.00 -60.00   50
 32  ω     -2.00  34.00   0.50   13.31    --   11.77  77.00 -60.00   72
 33  ω    -55.00 -25.00   0.50   13.31    --   11.77 -19.00-150.00   60
 34  ω    -24.00   1.00   0.50   13.31    --   11.77 -99.00 -60.00   50
 35  ω     19.00  44.00   0.50   13.31    --   11.77 -99.00 -60.00   50
 36  ω      9.00  48.00   0.50   13.31    --   11.77-125.00 120.00   78
 37  ω    -25.00   1.00   0.50   13.31    --   11.77 -19.00 -30.00   52
 38  ω    -53.00 -28.00   0.50   13.31    --   11.77 -19.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0290016000
_diffrn_orient_matrix_UB_12      -0.0112910000
_diffrn_orient_matrix_UB_13      -0.0111921000
_diffrn_orient_matrix_UB_21      0.0042797000
_diffrn_orient_matrix_UB_22      -0.0761799000
_diffrn_orient_matrix_UB_23      -0.0143696000
_diffrn_orient_matrix_UB_31      0.0000744000
_diffrn_orient_matrix_UB_32      -0.0187680000
_diffrn_orient_matrix_UB_33      0.0649915000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3723
_reflns_number_total             4930
_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       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.123
_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)+(0.0238P)²+6.1048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C4(H4), C16(H16), C18(H18), C7(H7), C19(H19), C11(H11),
 C5(H5), C17(H17), C12(H12), C15(H15)
;
_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 0.72608(2) 1.09376(6) 0.91079(5) 0.04890(16) Uani 1 1 d . . . . .
Cl4 Cl 0.54645(8) 0.0008(2) 0.87824(18) 0.0836(5) Uani 1 1 d . . . . .
Cl6 Cl 0.96862(8) 0.7203(2) 0.5520(2) 0.1085(7) Uani 1 1 d . . . . .
N7 N 0.67402(17) 0.8527(5) 0.9926(4) 0.0477(11) Uani 1 1 d . . . . .
C2 C 0.9165(3) 0.5479(7) 0.7048(6) 0.0663(17) Uani 1 1 d . . . . .
H2 H 0.949808 0.497236 0.724075 0.080 Uiso 1 1 calc R U . . .
N8 N 0.73895(16) 0.7904(4) 0.8520(4) 0.0410(9) Uani 1 1 d . . . . .
C9 C 0.5450(2) 0.3010(8) 0.8695(6) 0.0687(17) Uani 1 1 d . . . . .
H9 H 0.523449 0.289529 0.790798 0.082 Uiso 1 1 calc R U . . .
C6 C 0.9121(2) 0.6675(7) 0.6236(6) 0.0607(15) Uani 1 1 d . . . . .
C3 C 0.7879(2) 1.0909(5) 0.8174(4) 0.0405(11) Uani 1 1 d . . . . .
C4 C 0.8405(2) 1.0724(6) 0.8804(5) 0.0495(13) Uani 1 1 d . . . . .
H4 H 0.845639 1.052405 0.967303 0.059 Uiso 1 1 calc R U . . .
N10 N 0.68525(18) 0.5994(5) 0.9315(4) 0.0506(11) Uani 1 1 d . . . . .
C10 C 0.5639(2) 0.1777(6) 0.9381(6) 0.0542(14) Uani 1 1 d . . . . .
C16 C 0.5961(2) 0.1922(7) 1.0519(6) 0.0619(15) Uani 1 1 d . . . . .
H16 H 0.609251 0.107607 1.097135 0.074 Uiso 1 1 calc R U . . .
C18 C 0.8632(2) 0.7454(6) 0.5961(5) 0.0539(14) Uani 1 1 d . . . . .
H18 H 0.861273 0.827649 0.542112 0.065 Uiso 1 1 calc R U . . .
C7 C 0.7805(2) 1.1177(6) 0.6878(5) 0.0485(13) Uani 1 1 d . . . . .
H7 H 0.745057 1.128289 0.644148 0.058 Uiso 1 1 calc R U . . .
C19 C 0.8700(2) 0.5038(6) 0.7577(5) 0.0541(14) Uani 1 1 d . . . . .
H19 H 0.872265 0.423253 0.813633 0.065 Uiso 1 1 calc R U . . .
C11 C 0.8256(2) 1.1289(6) 0.6236(5) 0.0532(14) Uani 1 1 d . . . . .
H11 H 0.820873 1.147478 0.536524 0.064 Uiso 1 1 calc R U . . .
C8 C 0.8206(2) 0.5786(5) 0.7280(5) 0.0437(12) Uani 1 1 d . . . . .
C5 C 0.6096(2) 0.3353(7) 1.1017(6) 0.0635(16) Uani 1 1 d . . . . .
H5 H 0.630998 0.346494 1.180582 0.076 Uiso 1 1 calc R U . . .
C14 C 0.8774(2) 1.1123(6) 0.6889(5) 0.0530(14) Uani 1 1 d . . . . .
C13 C 0.5905(2) 0.4580(7) 1.0315(6) 0.0586(15) Uani 1 1 d . . . . .
C17 C 0.8855(2) 1.0831(6) 0.8161(6) 0.0579(14) Uani 1 1 d . . . . .
H17 H 0.921005 1.070695 0.858822 0.069 Uiso 1 1 calc R U . . .
C12 C 0.8170(2) 0.7010(6) 0.6486(5) 0.0463(12) Uani 1 1 d . . . . .
H12 H 0.783956 0.753120 0.630653 0.056 Uiso 1 1 calc R U . . .
Se6 Se 0.75711(2) 0.48979(6) 0.78622(5) 0.05190(16) Uani 1 1 d . . . . .
Se5 Se 0.60700(3) 0.65560(8) 1.09643(7) 0.0805(2) Uani 1 1 d . . . . .
Cl1 Cl 0.93422(7) 1.1290(2) 0.60697(17) 0.0862(5) Uani 1 1 d . . . . .
C21 C 0.71205(19) 0.8849(5) 0.9186(4) 0.0389(11) Uani 1 1 d . . . . .
C20 C 0.7245(2) 0.6492(5) 0.8658(5) 0.0410(11) Uani 1 1 d . . . . .
C15 C 0.5576(3) 0.4417(7) 0.9164(6) 0.0691(17) Uani 1 1 d . . . . .
H15 H 0.544055 0.525478 0.870537 0.083 Uiso 1 1 calc R U . . .
C1 C 0.6619(2) 0.7060(6) 0.9925(5) 0.0511(13) 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
Se1 C3 1.915(5) . ?
Se1 C21 1.904(5) . ?
Cl4 C10 1.737(6) . ?
Cl6 C6 1.728(6) . ?
N7 C21 1.326(6) . ?
N7 C1 1.346(6) . ?
C2 H2 0.9300 . ?
C2 C6 1.369(8) . ?
C2 C19 1.389(8) . ?
N8 C21 1.331(6) . ?
N8 C20 1.325(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(8) . ?
C9 C15 1.374(9) . ?
C6 C18 1.381(8) . ?
C3 C4 1.375(7) . ?
C3 C7 1.383(7) . ?
C4 H4 0.9300 . ?
C4 C17 1.372(7) . ?
N10 C20 1.335(6) . ?
N10 C1 1.325(6) . ?
C10 C16 1.355(8) . ?
C16 H16 0.9300 . ?
C16 C5 1.407(8) . ?
C18 H18 0.9300 . ?
C18 C12 1.381(7) . ?
C7 H7 0.9300 . ?
C7 C11 1.374(7) . ?
C19 H19 0.9300 . ?
C19 C8 1.379(7) . ?
C11 H11 0.9300 . ?
C11 C14 1.366(8) . ?
C8 C12 1.377(7) . ?
C8 Se6 1.917(5) . ?
C5 H5 0.9300 . ?
C5 C13 1.373(8) . ?
C14 C17 1.362(7) . ?
C14 Cl1 1.739(5) . ?
C13 Se5 1.921(6) . ?
C13 C15 1.375(8) . ?
C17 H17 0.9300 . ?
C12 H12 0.9300 . ?
Se6 C20 1.888(5) . ?
Se5 C1 1.900(5) . ?
C15 H15 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
C21 Se1 C3 99.68(19) . . ?
C21 N7 C1 112.5(4) . . ?
C6 C2 H2 120.7 . . ?
C6 C2 C19 118.6(5) . . ?
C19 C2 H2 120.7 . . ?
C20 N8 C21 112.9(4) . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C15 120.3(6) . . ?
C15 C9 H9 119.9 . . ?
C2 C6 Cl6 119.5(5) . . ?
C2 C6 C18 121.3(5) . . ?
C18 C6 Cl6 119.2(5) . . ?
C4 C3 Se1 120.0(4) . . ?
C4 C3 C7 119.5(5) . . ?
C7 C3 Se1 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C17 C4 C3 120.4(5) . . ?
C17 C4 H4 119.8 . . ?
C1 N10 C20 113.7(4) . . ?
C9 C10 Cl4 119.5(5) . . ?
C16 C10 Cl4 119.8(5) . . ?
C16 C10 C9 120.7(6) . . ?
C10 C16 H16 120.0 . . ?
C10 C16 C5 120.0(6) . . ?
C5 C16 H16 120.0 . . ?
C6 C18 H18 120.0 . . ?
C6 C18 C12 120.0(5) . . ?
C12 C18 H18 120.0 . . ?
C3 C7 H7 120.0 . . ?
C11 C7 C3 120.0(5) . . ?
C11 C7 H7 120.0 . . ?
C2 C19 H19 119.8 . . ?
C8 C19 C2 120.4(5) . . ?
C8 C19 H19 119.8 . . ?
C7 C11 H11 120.3 . . ?
C14 C11 C7 119.4(5) . . ?
C14 C11 H11 120.3 . . ?
C19 C8 Se6 116.5(4) . . ?
C12 C8 C19 120.5(5) . . ?
C12 C8 Se6 122.6(4) . . ?
C16 C5 H5 120.7 . . ?
C13 C5 C16 118.6(6) . . ?
C13 C5 H5 120.7 . . ?
C11 C14 Cl1 119.0(4) . . ?
C17 C14 C11 121.5(5) . . ?
C17 C14 Cl1 119.6(5) . . ?
C5 C13 Se5 120.2(5) . . ?
C5 C13 C15 120.8(6) . . ?
C15 C13 Se5 119.0(5) . . ?
C4 C17 H17 120.4 . . ?
C14 C17 C4 119.3(5) . . ?
C14 C17 H17 120.4 . . ?
C18 C12 H12 120.4 . . ?
C8 C12 C18 119.2(5) . . ?
C8 C12 H12 120.4 . . ?
C20 Se6 C8 103.8(2) . . ?
C1 Se5 C13 98.1(2) . . ?
N7 C21 Se1 112.5(3) . . ?
N7 C21 N8 127.7(4) . . ?
N8 C21 Se1 119.8(3) . . ?
N8 C20 N10 126.6(4) . . ?
N8 C20 Se6 122.4(4) . . ?
N10 C20 Se6 110.9(3) . . ?
C9 C15 C13 119.6(6) . . ?
C9 C15 H15 120.2 . . ?
C13 C15 H15 120.2 . . ?
N7 C1 Se5 113.8(4) . . ?
N10 C1 N7 126.4(5) . . ?
N10 C1 Se5 119.8(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 C3 C4 C17 -174.3(4) . . . . ?
Se1 C3 C7 C11 174.1(4) . . . . ?
Cl4 C10 C16 C5 -179.0(4) . . . . ?
Cl6 C6 C18 C12 177.5(4) . . . . ?
C2 C6 C18 C12 -1.4(9) . . . . ?
C2 C19 C8 C12 -2.1(8) . . . . ?
C2 C19 C8 Se6 171.0(4) . . . . ?
C9 C10 C16 C5 1.2(9) . . . . ?
C6 C2 C19 C8 0.5(9) . . . . ?
C6 C18 C12 C8 -0.2(8) . . . . ?
C3 C4 C17 C14 -0.1(8) . . . . ?
C3 C7 C11 C14 0.4(8) . . . . ?
C4 C3 C7 C11 -1.4(8) . . . . ?
C10 C9 C15 C13 1.5(9) . . . . ?
C10 C16 C5 C13 -1.4(9) . . . . ?
C16 C5 C13 Se5 179.2(4) . . . . ?
C16 C5 C13 C15 1.7(9) . . . . ?
C7 C3 C4 C17 1.2(8) . . . . ?
C7 C11 C14 C17 0.8(8) . . . . ?
C7 C11 C14 Cl1 -179.2(4) . . . . ?
C19 C2 C6 Cl6 -177.6(5) . . . . ?
C19 C2 C6 C18 1.2(9) . . . . ?
C19 C8 C12 C18 1.9(8) . . . . ?
C11 C14 C17 C4 -1.0(9) . . . . ?
C8 Se6 C20 N8 13.1(5) . . . . ?
C8 Se6 C20 N10 -168.8(4) . . . . ?
C5 C13 C15 C9 -1.8(9) . . . . ?
Se6 C8 C12 C18 -170.7(4) . . . . ?
Se5 C13 C15 C9 -179.2(5) . . . . ?
Cl1 C14 C17 C4 179.0(4) . . . . ?
C21 N7 C1 N10 2.6(8) . . . . ?
C21 N7 C1 Se5 -179.5(3) . . . . ?
C21 N8 C20 N10 3.8(7) . . . . ?
C21 N8 C20 Se6 -178.3(3) . . . . ?
C20 N8 C21 Se1 -179.3(3) . . . . ?
C20 N8 C21 N7 -0.4(7) . . . . ?
C20 N10 C1 N7 0.2(8) . . . . ?
C20 N10 C1 Se5 -177.7(4) . . . . ?
C15 C9 C10 Cl4 179.0(5) . . . . ?
C15 C9 C10 C16 -1.2(9) . . . . ?
C1 N7 C21 Se1 176.5(4) . . . . ?
C1 N7 C21 N8 -2.5(8) . . . . ?
C1 N10 C20 N8 -3.7(8) . . . . ?
C1 N10 C20 Se6 178.2(4) . . . . ?

_olex2_date_sample_data_collection 2023-10-24
_olex2_date_sample_submission    2023-10-23
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.643
_oxdiff_exptl_absorpt_empirical_full_min 0.581
