# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_trip2sez1tez-i_nmp_100k
_database_code_depnum_ccdc_archive 'CCDC 2301572'
loop_
_audit_author_name
_audit_author_address
'Charlotte Stern'
;Northwestern University
United States of America
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_audit_creation_date             2022-07-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C10 H4 N3 Se1 Te0.5)'
_chemical_formula_sum            'C20 H8 N6 Se2 Te'
_chemical_formula_weight         617.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H8N6Se2Te
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'
Te Te -0.1759 6.3531 '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      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   21.6560(4)
_cell_length_b                   21.6560(4)
_cell_length_c                   7.6612(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3111.60(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20295
_cell_measurement_temperature    100.00(17)
_cell_measurement_theta_max      75.1850
_cell_measurement_theta_min      2.3210
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.375
_exptl_absorpt_coefficient_mu    5.164
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.2536
0 0 -1 0.2536
1 0 0 0.0189
-1 0 0 0.0189
0 1 0 0.0170
0 -1 0 0.0170

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.507
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.034
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0158 -0.0101 1.0011 0.0003 0.0110 0.2008
-0.0158 0.0101 -1.0011 -0.0003 -0.0110 -0.2008
0.9982 -0.0018 -0.0021 -0.0674 0.0466 -0.0024
-0.9982 0.0018 0.0021 0.0674 -0.0466 0.0024
-0.0020 1.0003 0.0008 -0.0741 -0.0353 0.0022
0.0020 -1.0003 -0.0008 0.0741 0.0353 -0.0022

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            45260
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.180
_diffrn_reflns_theta_min         2.356
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  67.00   0.50    0.12    --   47.30  77.00-180.00   80
  2  ω     95.00 120.00   0.50    0.48    --  110.25   4.00  -2.00   50
  3  ω     25.00  62.00   0.50    0.12    --   47.30  77.00 120.00   74
  4  ω     35.00  60.00   0.50    0.12    --   47.30   4.00  -2.00   50
  5  ω    103.00 128.00   0.50    0.48    --  110.25 131.00  60.00   50
  6  ω     70.00 119.00   0.50    0.12    --   47.30 141.00 -65.00   98
  7  ω    107.00 172.00   0.50    0.48    --  110.25 133.00  40.00  130
  8  ω    101.00 126.00   0.50    0.48    --  110.25 136.00  16.00   50
  9  ω    -15.00  10.00   0.50    0.12    --   47.30  -4.00 179.00   50
 10  ω     39.00 118.00   0.50    0.48    --  110.25-135.00 153.00  158
 11  ω     41.00 116.00   0.50    0.48    --  110.25-131.00 109.00  150
 12  ω     63.00  97.00   0.50    0.48    --  110.25-128.00  47.00   68
 13  ω     54.00  79.00   0.50    0.48    --  110.25-131.00 -10.00   50
 14  ω     66.00  91.00   0.50    0.48    --  110.25-133.00 -27.00   50
 15  ω    -83.00 -58.00   0.50    0.12    --  -47.30  -4.00 179.00   50
 16  ω    -74.00 -32.00   0.50    0.12    --  -47.30 -57.00 150.00   84
 17  ω    -54.00 -28.00   0.50    0.12    --  -47.30 -69.00  95.21   52
 18  ω    -80.00 -25.00   0.50    0.12    --  -47.30 -77.00  90.00  110
 19  ω    -60.00 -32.00   0.50    0.12    --  -47.30 -57.00  90.00   56
 20  ω    -82.00 -37.00   0.50    0.12    --  -47.30 -23.00  83.40   90
 21  ω    -78.00 -37.00   0.50    0.12    --  -47.30 -37.00  60.00   82
 22  ω    -67.00 -25.00   0.50    0.12    --  -47.30 -77.00   0.00   84
 23  ω    -98.00 -51.00   0.50    0.12    --  -47.30 138.00  -3.00   94
 24  ω   -140.00-113.00   0.50    0.48    -- -104.00  -4.00 179.00   54
 25  ω   -108.00 -82.00   0.50    0.48    -- -104.00 -75.00  55.19   52
 26  ω   -108.00 -81.00   0.50    0.48    -- -104.00 -77.00  90.00   54
 27  ω   -110.00 -84.00   0.50    0.48    -- -104.00 -71.00  36.45   52
 28  ω   -107.00 -81.00   0.50    0.48    -- -104.00 -77.00 120.00   52
 29  ω   -108.00 -81.00   0.50    0.48    -- -104.00 -77.00 150.00   54
 30  ω   -108.00 -82.00   0.50    0.48    -- -104.00 -74.00 159.70   52
 31  ω   -113.00 -86.00   0.50    0.48    -- -104.00 -64.00 151.56   54
 32  ω   -127.00 -84.00   0.50    0.48    -- -104.00 -70.00 145.60   86
 33  ω   -114.00 -87.00   0.50    0.48    -- -104.00 -65.00 118.07   54
 34  ω   -111.00 -85.00   0.50    0.48    -- -104.00 -68.00  71.12   52
 35  ω   -114.00 -87.00   0.50    0.48    -- -104.00 -63.00  53.13   54
 36  ω   -111.00 -86.00   0.50    0.48    -- -104.00 -66.00  52.78   50
 37  ω   -113.00 -87.00   0.50    0.48    -- -104.00 -62.00  49.30   52
 38  ω   -114.00 -87.00   0.50    0.48    -- -104.00 -62.00  82.08   54
 39  ω   -113.00 -87.00   0.50    0.48    -- -104.00 -62.00 134.17   52
 40  ω   -113.00 -87.00   0.50    0.48    -- -104.00 -62.00 123.85   52
 41  ω   -115.00 -87.00   0.50    0.48    -- -104.00 -61.00 115.08   56
 42  ω   -113.00 -87.00   0.50    0.48    -- -104.00 -61.00  54.33   52
 43  ω   -114.00 -87.00   0.50    0.48    -- -104.00 -61.00  58.77   54
 44  ω   -114.00 -87.00   0.50    0.48    -- -104.00 -61.00  86.88   54
 45  ω   -113.00 -87.00   0.50    0.48    -- -104.00 -61.00  90.00   52
 46  ω   -113.00 -87.00   0.50    0.48    -- -104.00 -61.00  84.37   52
 47  ω   -169.00 -87.00   0.50    0.48    -- -104.00 -62.00  76.77  164
 48  ω   -173.00-125.00   0.50    0.48    -- -104.00 -61.00 106.89   96
 49  ω   -119.00 -88.00   0.50    0.48    -- -104.00 -61.00 106.89   62
 50  ω   -119.00 -92.00   0.50    0.48    -- -104.00 -58.00 127.07   54
 51  ω   -115.00 -88.00   0.50    0.48    -- -104.00 -61.00 120.00   54
 52  ω   -115.00 -89.00   0.50    0.48    -- -104.00 -57.00  56.28   52
 53  ω   -174.00 -90.00   0.50    0.48    -- -104.00 -51.00  52.79  168
 54  ω   -166.00 -94.00   0.50    0.48    -- -104.00 -54.00  89.78  144
 55  ω   -174.00 -91.00   0.50    0.48    -- -104.00 -52.00 146.46  166
 56  ω   -170.00-119.00   0.50    0.48    -- -104.00-131.00 109.00  102
 57  ω   -146.00-115.00   0.50    0.48    -- -104.00-135.00 153.00   62
 58  ω   -121.00 -96.00   0.50    0.48    -- -104.00-137.00 173.00   50
 59  ω   -146.00-121.00   0.50    0.48    -- -104.00-133.00 129.00   50
 60  ω   -117.00 -92.00   0.50    0.12    --  -47.30-135.00 153.00   50
 61  ω   -146.00-121.00   0.50    0.48    -- -104.00-133.00 -27.00   50
 62  ω   -132.00 -91.00   0.50    0.48    -- -104.00-136.00 -47.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0676583000
_diffrn_orient_matrix_UB_12      -0.0742148000
_diffrn_orient_matrix_UB_13      0.0006145000
_diffrn_orient_matrix_UB_21      0.0465975000
_diffrn_orient_matrix_UB_22      -0.0352435000
_diffrn_orient_matrix_UB_23      0.0098716000
_diffrn_orient_matrix_UB_31      -0.0020058000
_diffrn_orient_matrix_UB_32      0.0020266000
_diffrn_orient_matrix_UB_33      0.2006150000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1290
_reflns_number_total             1291
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.999
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         1291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+20.4704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1781
_refine_special_details          
;The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement.  As the exact
solvent content is not known, only the atoms used in the refinement model are
reported in the formula here.


Total solvent accessible volume / cell = 2369.0 Ang³ [76.1%]
Total electron count / cell = 1034.6,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Te1(0.08333) Se1(0.16667)
3.a Ternary CH refined with riding coordinates:
 C4(H4)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Te1 Te 0.50634(18) 0.49366(18) 0.250000 0.077(2) Uani 0.3333 4 d S T P A 2
Se1 Se 0.50084(13) 0.49916(13) 0.250000 0.0414(8) Uani 0.6667 4 d S T P A 1
N1 N 0.46595(16) 0.53405(16) 0.4211(8) 0.0483(14) Uani 1 2 d S T P . .
C1 C 0.43445(16) 0.56555(16) 0.3465(8) 0.0376(14) Uani 1 2 d S T P A .
C2 C 0.40170(17) 0.59830(17) 0.4382(8) 0.0369(14) Uani 1 2 d S T P . .
H2 H 0.401191 0.598809 0.562167 0.044 Uiso 1 2 calc R U P A .
C3 C 0.37121(15) 0.62879(15) 0.3447(7) 0.0311(12) Uani 1 2 d S T P A .
C4 C 0.333333 0.666667 0.4162(15) 0.035(2) Uani 1 6 d S T P . .
H4 H 0.333333 0.666667 0.546685 0.043 Uiso 1 6 calc R U P A .


_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
Te1 N1 2.003(8) 16_556 ?
Te1 N1 2.003(8) . ?
Se1 N1 1.852(7) . ?
Se1 N1 1.852(7) 16_556 ?
N1 C1 1.312(8) . ?
C1 C1 1.478(12) 16_556 ?
C1 C2 1.415(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.350(8) . ?
C3 C3 1.451(11) 16_556 ?
C3 C4 1.523(7) . ?
C4 H4 1.0000 . ?

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 Te1 N1 81.7(4) 16_556 . ?
N1 Se1 N1 90.1(4) 16_556 . ?
C1 N1 Te1 113.3(5) . . ?
C1 N1 Se1 109.1(5) . . ?
N1 C1 C1 115.8(4) . 16_556 ?
N1 C1 C2 124.4(6) . . ?
C2 C1 C1 119.8(4) . 16_556 ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(6) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C3 122.1(4) . 16_556 ?
C2 C3 C4 126.9(6) . . ?
C3 C3 C4 111.1(5) 16_556 . ?
C3 C4 C3 107.8(5) 3_565 . ?
C3 C4 C3 107.8(5) 2_665 . ?
C3 C4 C3 107.8(5) 3_565 2_665 ?
C3 C4 H4 111.1 3_565 . ?
C3 C4 H4 111.1 . . ?
C3 C4 H4 111.1 2_665 . ?

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
Te1 N1 C1 C1 0.000(4) . . . 16_556 ?
Te1 N1 C1 C2 180.000(3) . . . . ?
Se1 N1 C1 C1 0.000(4) . . . 16_556 ?
Se1 N1 C1 C2 180.000(3) . . . . ?
N1 Se1 N1 C1 0.000(3) 16_556 . . . ?
N1 C1 C2 C3 180.000(3) . . . . ?
C1 C1 C2 C3 0.000(4) 16_556 . . . ?
C1 C2 C3 C3 0.000(5) . . . 16_556 ?
C1 C2 C3 C4 180.000(6) . . . . ?
C2 C3 C4 C3 121.9(5) . . . 2_665 ?
C2 C3 C4 C3 -121.9(5) . . . 3_565 ?
C3 C3 C4 C3 -58.1(5) 16_556 . . 2_665 ?
C3 C3 C4 C3 58.1(5) 16_556 . . 3_565 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.379 -0.536 -0.371 2369.0 1034.6
'19.2 NMP guest molecules too disordered to refine'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-07-06
_olex2_date_sample_submission    2022-07-01
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in paratone oil'
_olex2_submission_original_sample_id BA209c
_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 1.833
_oxdiff_exptl_absorpt_empirical_full_min 0.675
_vrf_PLAT430_trip2sez1tez-i_nmp_100k 
;
PROBLEM: Short Inter D...A Contact Se1 ..N1 . 2.81 Ang.
RESPONSE: The short Se...N (Alert level A) and N...N 
(Alert level B) distances stem from the assembly of
chalcogen bonding [Se...N]2 dimer motifs.
;
####################################################################### 
# 
# 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_trip2sez1tez-vi_dmso_140k
_database_code_depnum_ccdc_archive 'CCDC 2301581'
loop_
_audit_author_name
_audit_author_address
'Gary Balaich'
;United States Air Force Academy
United States of America
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2023-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Trip2Sez1Tez
_chemical_name_systematic        
'Triptycene bis(1,2,5-selenadiazole) mono(1,25-telluradiazole)'
_chemical_formula_moiety         'C20 H8 N6 Se2 Te'
_chemical_formula_sum            'C20 H8 N6 Se2 Te'
_chemical_formula_weight         617.84
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H8 N6 Se2 Te1'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.5050(3)
_cell_length_b                   36.9389(7)
_cell_length_c                   7.7404(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.994(3)
_cell_angle_gamma                90
_cell_volume                     3400.57(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10903
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      26.6080
_cell_measurement_theta_min      1.7850
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.310
_exptl_absorpt_coefficient_mu    3.027
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -3 5 0.0957
0 2 -5 0.0978
1 0 0 0.2127
-1 0 0 0.2780
5 2 -4 0.1720
0 1 0 0.0083
0 -1 0 0.0094
6 23 7 0.1967
-1 2 2 0.4070

_exptl_crystal_preparation       .
_exptl_crystal_recrystallization_method 
'Grown from hot, supersaturated DMSO solution'
_exptl_crystal_size_max          0.506
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.018
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0119 -2.9889 5.0018 -0.0317 0.3111 -0.3713
0.0094 1.9880 -5.0024 0.0331 -0.4677 0.1166
1.0005 0.0002 0.0001 -0.0041 0.0313 0.0507
-1.0005 -0.0002 -0.0001 0.0041 -0.0313 -0.0507
5.0099 1.9912 -4.0013 0.0136 -0.2177 0.3471
0.0001 1.0001 -0.0000 0.0192 0.0002 0.0015
-0.0001 -1.0001 0.0000 -0.0192 -0.0002 -0.0015
5.9930 23.0195 7.0039 0.4231 0.8467 0.1783
-0.9987 2.0375 1.9999 0.0451 0.1563 -0.0929

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            20625
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.700
_diffrn_reflns_theta_min         1.799
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  30.00   0.50   60.00    --    7.80  19.00  30.00   54
  2  ω     39.00  67.00   0.50   60.00    --    7.80  19.00  30.00   56
  3  ω     45.00  72.00   0.50   60.00    --    7.80  57.00  90.00   54
  4  ω     -2.00  72.00   0.50   60.00    --    7.80  37.00  60.00  148
  5  ω     23.00  60.00   0.50   60.00    --    7.80   0.00 -60.00   74
  6  ω      1.00  78.00   0.50   60.00    --    7.80  19.00 -90.00  154
  7  ω     12.00  72.00   0.50   60.00    --    7.80  37.00-180.00  120
  8  ω    -13.00  64.00   0.50   60.00    --    7.80  77.00-120.00  154
  9  ω    -13.00  13.00   0.50   60.00    --    7.80   0.00 -60.00   52
 10  ω     -8.00  19.00   0.50   60.00    --    7.80 -37.00 -90.00   54
 11  ω    -21.00   5.00   0.50   60.00    --    7.80 -19.00 -30.00   52
 12  ω    -38.00   5.00   0.50   60.00    --    7.80 -19.00  30.00   86
 13  ω    -32.00   0.00   0.50   60.00    --   -9.75 -57.00  60.00   64
 14  ω    -26.00  -1.00   0.50   60.00    --   -9.75 -99.00 120.00   50
 15  ω     26.00  56.00   0.50   60.00    --    7.80-125.00  90.00   60
 16  ω     15.00  43.00   0.50   60.00    --    7.80-125.00 -60.00   56
 17  ω     11.00  56.00   0.50   60.00    --    7.80-125.00-120.00   90
 18  ω     10.00  36.50   0.50   60.00    --    7.80-125.00-150.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0041165000
_diffrn_orient_matrix_UB_12      0.0191510000
_diffrn_orient_matrix_UB_13      0.0009879000
_diffrn_orient_matrix_UB_21      0.0312626000
_diffrn_orient_matrix_UB_22      0.0001569000
_diffrn_orient_matrix_UB_23      0.0936197000
_diffrn_orient_matrix_UB_31      0.0506314000
_diffrn_orient_matrix_UB_32      0.0014533000
_diffrn_orient_matrix_UB_33      -0.0226378000
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2954
_reflns_number_total             3451
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.777
_refine_diff_density_min         -2.470
_refine_diff_density_rms         0.187
_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     133
_refine_ls_number_reflns         3451
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.106
_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)+(0.0569P)²+63.2385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1667
_refine_special_details          'Refined as a 2-component twin.,Twin,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.534(7)
 0.466(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid body (RIGU) restrains
 Te1, N3, C10, C9, C8, H9, C7, H7, C6, C1, C5, C2, H5, C4, H2, C3, N1, N2, Se1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C7(H7)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Te1 Te 0.500000 0.50663(3) 0.250000 0.0383(3) Uani 1 2 d S T P . .
Se1 Se 0.99377(8) 0.27611(2) 0.49746(12) 0.02038(19) Uani 1 1 d . . . . .
N1 N 0.8892(6) 0.2813(2) 0.2749(11) 0.0230(16) Uani 1 1 d . . . . .
N2 N 0.8907(6) 0.2845(2) 0.6164(10) 0.0182(15) Uani 1 1 d . . . . .
C2 C 0.6950(6) 0.3032(2) 0.5353(12) 0.0145(16) Uani 1 1 d . . . . .
H2 H 0.693018 0.302995 0.657015 0.017 Uiso 1 1 calc R U . . .
C1 C 0.6044(7) 0.3144(2) 0.3970(12) 0.0144(15) Uani 1 1 d . . . . .
C8 C 0.4991(9) 0.36969(17) 0.1541(9) 0.0159(12) Uani 1 1 d . . . . .
N3 N 0.4984(9) 0.46671(16) 0.0759(9) 0.0268(14) Uani 1 1 d . . . . .
C7 C 0.4997(8) 0.33149(17) 0.0798(9) 0.0142(12) Uani 1 1 d . . . . .
H7 H 0.499945 0.331297 -0.049233 0.017 Uiso 1 1 calc R U . . .
C5 C 0.6931(7) 0.3011(2) 0.1617(12) 0.0177(16) Uani 1 1 d . . . . .
H5 H 0.690462 0.299831 0.037812 0.021 Uiso 1 1 calc R U . . .
C6 C 0.6037(7) 0.3135(2) 0.2089(11) 0.0143(15) Uani 1 1 d . . . . .
C4 C 0.7899(8) 0.2900(2) 0.3008(12) 0.0166(16) Uani 1 1 d . . . . .
C3 C 0.7945(7) 0.2916(2) 0.4929(11) 0.0165(16) Uani 1 1 d . . . . .
C9 C 0.4995(9) 0.40072(17) 0.0642(10) 0.0204(14) Uani 1 1 d . . . . .
H9 H 0.498701 0.400158 -0.058824 0.025 Uiso 1 1 calc R U . . .
C10 C 0.5010(10) 0.43492(18) 0.1548(10) 0.0205(14) 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
Te1 N3 1.993(6) 2_655 ?
Te1 N3 1.993(6) . ?
Se1 N1 1.823(8) . ?
Se1 N2 1.828(7) . ?
N1 C4 1.356(12) . ?
N2 C3 1.311(11) . ?
C2 H2 0.9500 . ?
C2 C1 1.361(12) . ?
C2 C3 1.446(12) . ?
C1 C7 1.507(12) 2_655 ?
C1 C6 1.454(9) . ?
C8 C8 1.477(12) 2_655 ?
C8 C7 1.525(9) . ?
C8 C9 1.341(9) . ?
N3 C10 1.319(9) . ?
C7 H7 1.0000 . ?
C7 C6 1.526(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.359(12) . ?
C5 C4 1.409(12) . ?
C4 C3 1.471(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.442(9) . ?
C10 C10 1.482(13) 2_655 ?

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
N3 Te1 N3 84.6(4) 2_655 . ?
N1 Se1 N2 92.7(3) . . ?
C4 N1 Se1 107.9(6) . . ?
C3 N2 Se1 107.3(6) . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.5(8) . . ?
C3 C2 H2 120.8 . . ?
C2 C1 C7 125.0(7) . 2_655 ?
C2 C1 C6 121.8(9) . . ?
C6 C1 C7 113.0(8) . 2_655 ?
C8 C8 C7 112.2(3) 2_655 . ?
C9 C8 C8 121.3(4) . 2_655 ?
C9 C8 C7 126.4(6) . . ?
C10 N3 Te1 110.6(5) . . ?
C1 C7 C8 103.8(7) 2_655 . ?
C1 C7 H7 112.7 2_655 . ?
C1 C7 C6 109.4(5) 2_655 . ?
C8 C7 H7 112.7 . . ?
C8 C7 C6 105.0(6) . . ?
C6 C7 H7 112.7 . . ?
C6 C5 H5 120.8 . . ?
C6 C5 C4 118.4(8) . . ?
C4 C5 H5 120.8 . . ?
C1 C6 C7 112.7(8) . . ?
C5 C6 C1 121.7(9) . . ?
C5 C6 C7 125.2(8) . . ?
N1 C4 C5 124.4(8) . . ?
N1 C4 C3 114.0(9) . . ?
C5 C4 C3 121.2(9) . . ?
N2 C3 C2 123.6(8) . . ?
N2 C3 C4 118.1(9) . . ?
C2 C3 C4 118.3(8) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(6) . . ?
C10 C9 H9 120.1 . . ?
N3 C10 C9 124.1(6) . . ?
N3 C10 C10 117.0(4) . 2_655 ?
C9 C10 C10 118.8(4) . 2_655 ?

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
Te1 N3 C10 C9 179.3(9) . . . . ?
Te1 N3 C10 C10 2.8(17) . . . 2_655 ?
Se1 N1 C4 C5 170.8(7) . . . . ?
Se1 N1 C4 C3 -1.6(10) . . . . ?
Se1 N2 C3 C2 -173.7(7) . . . . ?
Se1 N2 C3 C4 2.2(11) . . . . ?
N1 Se1 N2 C3 -2.6(6) . . . . ?
N1 C4 C3 N2 -0.5(14) . . . . ?
N1 C4 C3 C2 175.7(7) . . . . ?
N2 Se1 N1 C4 2.4(6) . . . . ?
C2 C1 C6 C7 -173.0(6) . . . . ?
C2 C1 C6 C5 0.9(15) . . . . ?
C1 C2 C3 N2 171.5(8) . . . . ?
C1 C2 C3 C4 -4.4(13) . . . . ?
C1 C7 C6 C1 -54.9(8) 2_655 . . . ?
C1 C7 C6 C5 131.5(9) 2_655 . . . ?
C8 C8 C7 C1 58.9(12) 2_655 . . 2_655 ?
C8 C8 C7 C6 -55.9(12) 2_655 . . . ?
C8 C8 C9 C10 -0.4(19) 2_655 . . . ?
C8 C7 C6 C1 56.0(9) . . . . ?
C8 C7 C6 C5 -117.6(8) . . . . ?
C8 C9 C10 N3 -178.1(11) . . . . ?
C8 C9 C10 C10 -1.6(19) . . . 2_655 ?
C7 C1 C6 C7 2.2(11) 2_655 . . . ?
C7 C1 C6 C5 176.1(6) 2_655 . . . ?
C7 C8 C9 C10 -178.8(10) . . . . ?
C5 C4 C3 N2 -173.1(7) . . . . ?
C5 C4 C3 C2 3.0(14) . . . . ?
C6 C5 C4 N1 -171.5(8) . . . . ?
C6 C5 C4 C3 0.3(13) . . . . ?
C4 C5 C6 C1 -2.3(13) . . . . ?
C4 C5 C6 C7 170.7(7) . . . . ?
C3 C2 C1 C7 -172.0(7) . . . 2_655 ?
C3 C2 C1 C6 2.6(13) . . . . ?
C9 C8 C7 C1 -122.5(11) . . . 2_655 ?
C9 C8 C7 C6 122.6(11) . . . . ?

_platon_squeeze_void_probe_radius 1.20
_olex2_exptl_crystal_mounting_method .
_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 1.492
_oxdiff_exptl_absorpt_empirical_full_min 0.814
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.534(7)
2 0.466(7)

# start Validation Reply Form
_vrf_PLAT430_trip2sez1tez-vi_dmso_140k 
;
PROBLEM: Short Inter D...A Contact  N2       ..N2       .       2.87 Ang.  
RESPONSE: the short N...N distances arise from the
geometries of chalcogen bonding dimer assemblies
;
####################################################################### 
# 
# 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_trip2sez1tez-i_cn-dmso_100k
_database_code_depnum_ccdc_archive 'CCDC 2301573'
loop_
_audit_author_name
_audit_author_address
'Charlotte Stern'
;Northwestern University
United States of America
;
_audit_update_record             
;
2023-12-05 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_audit_creation_date             2022-07-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H8 N6 Se2 Te'
_chemical_formula_sum            'C20 H8 N6 Se2 Te'
_chemical_formula_weight         617.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H8N6Se2Te
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'
Te Te -0.1759 6.3531 '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      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   21.529(3)
_cell_length_b                   21.529(3)
_cell_length_c                   7.6530(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3072.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3969
_cell_measurement_temperature    100.1(3)
_cell_measurement_theta_max      73.4730
_cell_measurement_theta_min      2.3470
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.372
_exptl_absorpt_coefficient_mu    5.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1182
0 0 1 0.1182
1 0 0 0.0114
-1 0 0 0.0034
0 -1 0 0.0037
0 1 0 0.0010

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.005
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0009 0.0060 -1.0000 0.0138 -0.0209 0.1991
-0.0009 -0.0060 1.0000 -0.0138 0.0209 -0.1991
0.9998 0.0012 -0.0001 -0.0405 0.0579 0.0089
-0.9998 -0.0012 0.0001 0.0405 -0.0579 -0.0089
0.0005 -1.0000 -0.0001 -0.0340 -0.0238 -0.0002
-0.0005 1.0000 0.0001 0.0340 0.0238 0.0002

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            18510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.087
_diffrn_reflns_theta_min         2.370
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -49.00   0.50   10.55    --  -47.55  -9.00  37.00  132
  2  ω    -23.00  27.00   0.50   10.55    --  -47.55   9.00-149.00  100
  3  ω    114.00 165.00   0.50   42.22    --  110.25 119.00 -12.00  102
  4  ω    140.00 177.00   0.50   42.22    --  110.25 134.00  68.00   74
  5  ω     77.00 120.00   0.50   42.22    --  110.25 134.00  68.00   86
  6  ω     30.00  80.00   0.50   10.55    --   47.55-125.00  60.00  100
  7  ω     20.00  70.00   0.50   10.55    --   47.55-125.00 120.00  100
  8  ω   -161.00 -87.00   0.50   42.22    -- -104.00  -9.00  37.00  148
  9  ω   -171.00-112.00   0.50   42.22    -- -104.00 -15.00 -30.00  118
 10  ω   -102.00 -50.00   0.50   42.22    -- -104.00 125.00  30.00  104
 11  ω    -69.00 -44.00   0.50   42.22    -- -104.00  61.00-150.00   50
 12  ω    -67.00 -39.00   0.50   42.22    -- -104.00  61.00 -60.00   56
 13  ω     60.00 111.00   0.50   42.22    --  110.25-125.00  30.00  102
 14  ω     42.00 101.00   0.50   42.22    --  110.25 -94.00 -30.00  118
 15  ω     44.00  92.00   0.50   42.22    --  110.25-125.00  90.00   96
 16  ω     38.00  72.00   0.50   42.22    --  110.25 -61.00  90.00   68
 17  ω     52.00 111.00   0.50   42.22    --  110.25-125.00 -30.00  118
 18  ω    107.00 157.00   0.50   42.22    --  110.25  45.00-120.00  100
 19  ω     38.00  69.00   0.50   42.22    --  110.25 -61.00 120.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0063952000
_diffrn_orient_matrix_UB_12      0.0339809000
_diffrn_orient_matrix_UB_13      0.0137663000
_diffrn_orient_matrix_UB_21      0.0817881000
_diffrn_orient_matrix_UB_22      0.0238188000
_diffrn_orient_matrix_UB_23      -0.0211100000
_diffrn_orient_matrix_UB_31      0.0091340000
_diffrn_orient_matrix_UB_32      0.0001982000
_diffrn_orient_matrix_UB_33      0.1991888000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1045
_reflns_number_total             1278
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.329
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         1278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0844
_refine_ls_restrained_S_all      1.112
_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)+(0.1666P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2377
_refine_special_details          
;The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement.  As the exact
solvent content is not known, only the atoms used in the refinement model are
reported in the formula here.

Total solvent accessible volume / cell = 2334.7 Ang³ [76.0%]
Total electron count / cell = 836.2,SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Te1(0.08333) Se1(0.16667)
3.a Ternary CH refined with riding coordinates:
 C4(H4)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Te1 Te 0.5060(2) 0.4940(2) 0.250000 0.074(2) Uani 0.3333 4 d S T P A 2
Se1 Se 0.50332(19) 0.49668(19) 0.250000 0.0592(16) Uani 0.6667 4 d S T P A 1
N1 N 0.46620(14) 0.53380(14) 0.4217(7) 0.0591(13) Uani 1 2 d S T P . .
C1 C 0.43483(14) 0.56517(14) 0.3459(7) 0.0490(13) Uani 1 2 d S T P A .
C2 C 0.40205(15) 0.59795(15) 0.4395(7) 0.0484(12) Uani 1 2 d S T P . .
H2 H 0.401595 0.598405 0.563595 0.058 Uiso 1 2 calc R U P A .
C3 C 0.37117(14) 0.62883(14) 0.3439(6) 0.0426(11) Uani 1 2 d S T P A .
C4 C 0.333333 0.666667 0.4187(12) 0.0449(19) Uani 1 6 d S T P . .
H4 H 0.333333 0.666667 0.549380 0.054 Uiso 1 6 calc R U P A .


_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
Te1 N1 1.981(8) 16_556 ?
Te1 N1 1.981(8) . ?
Se1 N1 1.908(7) . ?
Se1 N1 1.908(7) 16_556 ?
N1 C1 1.305(7) . ?
C1 C1 1.468(11) 16_556 ?
C1 C2 1.416(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.364(7) . ?
C3 C3 1.437(10) 16_556 ?
C3 C4 1.523(6) . ?
C4 H4 1.0000 . ?

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 Te1 N1 83.1(4) 16_556 . ?
N1 Se1 N1 87.0(4) 16_556 . ?
C1 N1 Te1 112.1(4) . . ?
C1 N1 Se1 110.1(4) . . ?
N1 C1 C1 116.4(3) . 16_556 ?
N1 C1 C2 123.3(5) . . ?
C2 C1 C1 120.4(3) . 16_556 ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.2(5) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 C3 122.4(3) . 16_556 ?
C2 C3 C4 125.5(5) . . ?
C3 C3 C4 112.1(4) 16_556 . ?
C3 C4 C3 106.7(4) 3_565 . ?
C3 C4 C3 106.7(4) 2_665 . ?
C3 C4 C3 106.7(4) 3_565 2_665 ?
C3 C4 H4 112.1 3_565 . ?
C3 C4 H4 112.1 . . ?
C3 C4 H4 112.1 2_665 . ?

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
Te1 N1 C1 C1 0.000(4) . . . 16_556 ?
Te1 N1 C1 C2 180.000(3) . . . . ?
Se1 N1 C1 C1 0.000(4) . . . 16_556 ?
Se1 N1 C1 C2 180.000(3) . . . . ?
N1 C1 C2 C3 180.000(3) . . . . ?
C1 C1 C2 C3 0.000(4) 16_556 . . . ?
C1 C2 C3 C3 0.000(5) . . . 16_556 ?
C1 C2 C3 C4 180.000(4) . . . . ?
C2 C3 C4 C3 123.1(4) . . . 2_665 ?
C2 C3 C4 C3 -123.1(4) . . . 3_565 ?
C3 C3 C4 C3 -56.9(4) 16_556 . . 2_665 ?
C3 C3 C4 C3 56.9(4) 16_556 . . 3_565 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.591 0.080 -0.317 2334.7 836.2
'1-chloronaphthalene and dimethyl sulfoxide guest molecules too disordered to refine'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-07-05
_olex2_date_sample_submission    2022-07-01
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in paratone oil'
_olex2_submission_original_sample_id Ba205J
_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 2.284
_oxdiff_exptl_absorpt_empirical_full_min 0.519
_vrf_PLAT430_trip2sez1tez-i_cn-dmso_100k 
;
PROBLEM: Short Inter D...A Contact Se1 ..N1 . 2.76 Ang.
RESPONSE:  The short Se...N (Alert level A) and N...N 
(Alert level B) distances stem from the assembly of 
chalcogen bonding [Se...N]2 dimer motifs.
;
