# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1secb
_database_code_depnum_ccdc_archive 'CCDC 2149666'
loop_
_audit_author_name
_audit_author_address
'Yuki Arakawa'
;Toyohashi University of Technology
Japan
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_audit_creation_date             2022-08-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            1SeCB
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H11 N Se'
_chemical_formula_sum            'C14 H11 N Se'
_chemical_formula_weight         272.20
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H11NSe
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'

_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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   9.4234(3)
_cell_length_b                   14.1143(4)
_cell_length_c                   13.3244(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.951(3)
_cell_angle_gamma                90
_cell_volume                     1745.55(9)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    16054
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.1460
_cell_measurement_theta_min      2.5720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26382
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.626
_diffrn_ambient_temperature      100
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -36.00   0.50    0.73    --    5.00  45.00  30.00   52
  2  ω    -58.00 -20.00   0.50    0.73    --    5.00  45.00 150.00   76
  3  ω    -79.00  72.00   0.50    0.73    --  -10.00  45.00 120.00  302
  4  ω    -98.00  40.00   0.50    0.73    --  -10.00  45.00   0.00  276
  5  ω    -98.00  46.00   0.50    0.73    --  -10.00  45.00  60.00  288
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0383192000
_diffrn_orient_matrix_UB_12      0.0426625000
_diffrn_orient_matrix_UB_13      0.0042702000
_diffrn_orient_matrix_UB_21      -0.0605822000
_diffrn_orient_matrix_UB_22      -0.0265951000
_diffrn_orient_matrix_UB_23      0.0087553000
_diffrn_orient_matrix_UB_31      0.0263843000
_diffrn_orient_matrix_UB_32      0.0011645000
_diffrn_orient_matrix_UB_33      0.0531392000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR-E+
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_full    0.856
_reflns_Friedel_fraction_max     0.795
_reflns_number_gt                6942
_reflns_number_total             7197
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.165(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7197
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.026
_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)+(0.0223P)²+0.2633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0469
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.835(8)
 0.165(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C30(H30),
 C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40), C16(H16),
  C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C41(H41A,H41B,H41C), C27(H27A,H27B,H27C)
;
_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
C1 C 0.1782(4) 0.5724(3) -0.0874(3) 0.0161(8) Uani 1 1 d . . . . .
C2 C 0.2765(4) 0.6454(2) -0.0621(3) 0.0187(7) Uani 1 1 d . . . . .
H2 H 0.276930 0.697813 -0.106769 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3742(4) 0.6417(2) 0.0285(3) 0.0189(7) Uani 1 1 d . . . . .
H3 H 0.441387 0.691986 0.044490 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3770(5) 0.5669(2) 0.0967(4) 0.0167(9) Uani 1 1 d . . . . .
C5 C 0.2759(3) 0.4941(2) 0.0696(2) 0.0185(7) Uani 1 1 d . . . . .
H5 H 0.274505 0.441891 0.114387 0.022 Uiso 1 1 calc R U . . .
C6 C 0.1791(4) 0.4968(2) -0.0202(3) 0.0195(7) Uani 1 1 d . . . . .
H6 H 0.112093 0.446533 -0.036616 0.023 Uiso 1 1 calc R U . . .
C7 C 0.4810(5) 0.5623(2) 0.1918(3) 0.0153(8) Uani 1 1 d . . . . .
C8 C 0.6227(4) 0.5962(2) 0.1984(3) 0.0194(7) Uani 1 1 d . . . . .
H8 H 0.653188 0.620649 0.139215 0.023 Uiso 1 1 calc R U . . .
C9 C 0.7173(4) 0.5946(2) 0.2886(3) 0.0207(7) Uani 1 1 d . . . . .
H9 H 0.812691 0.617518 0.291373 0.025 Uiso 1 1 calc R U . . .
C10 C 0.6747(5) 0.5599(2) 0.3757(4) 0.0209(9) Uani 1 1 d . . . . .
C11 C 0.5356(4) 0.5255(2) 0.3718(2) 0.0222(7) Uani 1 1 d . . . . .
H11 H 0.505880 0.501912 0.431642 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4413(4) 0.5257(2) 0.2808(3) 0.0209(7) Uani 1 1 d . . . . .
H12 H 0.347176 0.500603 0.278099 0.025 Uiso 1 1 calc R U . . .
C13 C 0.0704(4) 0.6871(2) -0.2711(3) 0.0254(8) Uani 1 1 d . . . . .
H13A H 0.008208 0.692142 -0.337834 0.038 Uiso 1 1 calc R U . . .
H13B H 0.171246 0.694942 -0.278945 0.038 Uiso 1 1 calc R U . . .
H13C H 0.044646 0.736573 -0.225836 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7735(5) 0.5580(3) 0.4717(4) 0.0233(10) Uani 1 1 d . . . . .
N1 N 0.8503(4) 0.5567(3) 0.5480(3) 0.0325(9) Uani 1 1 d . . . . .
Se1 Se 0.04520(3) 0.56416(2) -0.21300(2) 0.01726(8) Uani 1 1 d . . . . .
C29 C 0.3885(4) 0.9337(2) 0.1327(3) 0.0165(8) Uani 1 1 d . . . . .
C30 C 0.4007(4) 0.9998(2) 0.0571(3) 0.0185(7) Uani 1 1 d . . . . .
H30 H 0.475583 1.045707 0.068234 0.022 Uiso 1 1 calc R U . . .
C31 C 0.3046(4) 0.9992(2) -0.0341(3) 0.0182(7) Uani 1 1 d . . . . .
H31 H 0.314213 1.044367 -0.085344 0.022 Uiso 1 1 calc R U . . .
C32 C 0.1938(5) 0.9326(2) -0.0509(3) 0.0156(9) Uani 1 1 d . . . . .
C33 C 0.1813(4) 0.8678(2) 0.0245(2) 0.0175(7) Uani 1 1 d . . . . .
H33 H 0.105705 0.822485 0.013298 0.021 Uiso 1 1 calc R U . . .
C34 C 0.2762(4) 0.8674(2) 0.1159(3) 0.0194(7) Uani 1 1 d . . . . .
H34 H 0.265354 0.822388 0.167032 0.023 Uiso 1 1 calc R U . . .
C35 C 0.0944(5) 0.9290(2) -0.1522(3) 0.0162(9) Uani 1 1 d . . . . .
C36 C 0.1508(4) 0.9400(2) -0.2417(3) 0.0178(7) Uani 1 1 d . . . . .
H36 H 0.251201 0.950401 -0.237831 0.021 Uiso 1 1 calc R U . . .
C37 C 0.0628(4) 0.9360(2) -0.3356(3) 0.0198(7) Uani 1 1 d . . . . .
H37 H 0.102280 0.942350 -0.396268 0.024 Uiso 1 1 calc R U . . .
C38 C -0.0856(5) 0.9226(3) -0.3407(3) 0.0170(9) Uani 1 1 d . . . . .
C39 C -0.1432(4) 0.9113(2) -0.2518(3) 0.0186(7) Uani 1 1 d . . . . .
H39 H -0.243674 0.901451 -0.255504 0.022 Uiso 1 1 calc R U . . .
C40 C -0.0526(4) 0.9145(2) -0.1576(3) 0.0174(7) Uani 1 1 d . . . . .
H40 H -0.091304 0.906812 -0.096891 0.021 Uiso 1 1 calc R U . . .
C41 C 0.4980(4) 0.8149(3) 0.3109(3) 0.0338(9) Uani 1 1 d . . . . .
H41A H 0.501261 0.766869 0.258232 0.051 Uiso 1 1 calc R U . . .
H41B H 0.404157 0.812570 0.333003 0.051 Uiso 1 1 calc R U . . .
H41C H 0.574468 0.802458 0.369177 0.051 Uiso 1 1 calc R U . . .
C42 C -0.1785(5) 0.9190(3) -0.4388(4) 0.0242(9) Uani 1 1 d . . . . .
N3 N -0.2517(5) 0.9188(3) -0.5171(3) 0.0338(9) Uani 1 1 d . . . . .
Se3 Se 0.52597(3) 0.93943(2) 0.25580(2) 0.01938(8) Uani 1 1 d . . . . .
C15 C 0.6225(4) 0.7609(2) 0.8547(3) 0.0197(8) Uani 1 1 d . . . . .
C16 C 0.6017(4) 0.8227(2) 0.9313(3) 0.0228(7) Uani 1 1 d . . . . .
H16 H 0.524064 0.866538 0.919637 0.027 Uiso 1 1 calc R U . . .
C17 C 0.6924(4) 0.8216(2) 1.0247(3) 0.0213(7) Uani 1 1 d . . . . .
H17 H 0.675651 0.864634 1.076175 0.026 Uiso 1 1 calc R U . . .
C18 C 0.8085(4) 0.7583(2) 1.0452(3) 0.0166(9) Uani 1 1 d . . . . .
C19 C 0.8284(4) 0.6973(2) 0.9662(3) 0.0208(7) Uani 1 1 d . . . . .
H19 H 0.906828 0.654004 0.977011 0.025 Uiso 1 1 calc R U . . .
C20 C 0.7374(3) 0.6978(2) 0.8726(3) 0.0209(7) Uani 1 1 d . . . . .
H20 H 0.753458 0.655055 0.820695 0.025 Uiso 1 1 calc R U . . .
C21 C 0.9043(4) 0.7567(2) 1.1447(3) 0.0147(8) Uani 1 1 d . . . . .
C22 C 0.8903(4) 0.8232(2) 1.2210(3) 0.0233(7) Uani 1 1 d . . . . .
H22 H 0.817720 0.870439 1.207020 0.028 Uiso 1 1 calc R U . . .
C23 C 0.9774(4) 0.8224(2) 1.3149(3) 0.0249(7) Uani 1 1 d . . . . .
H23 H 0.964935 0.868147 1.364942 0.030 Uiso 1 1 calc R U . . .
C24 C 1.0861(4) 0.7524(3) 1.3359(3) 0.0191(9) Uani 1 1 d . . . . .
C25 C 1.1032(3) 0.6883(2) 1.2634(3) 0.0210(7) Uani 1 1 d . . . . .
H25 H 1.177062 0.641907 1.277380 0.025 Uiso 1 1 calc R U . . .
C26 C 1.0145(3) 0.6894(2) 1.1693(2) 0.0185(6) Uani 1 1 d . . . . .
H26 H 1.028429 0.643305 1.119878 0.022 Uiso 1 1 calc R U . . .
C27 C 0.5886(4) 0.6915(2) 0.6423(3) 0.0285(7) Uani 1 1 d . . . . .
H27A H 0.535060 0.693125 0.572338 0.043 Uiso 1 1 calc R U . . .
H27B H 0.594527 0.626059 0.667142 0.043 Uiso 1 1 calc R U . . .
H27C H 0.685977 0.716351 0.643398 0.043 Uiso 1 1 calc R U . . .
C28 C 1.1764(5) 0.7534(3) 1.4351(4) 0.0239(9) Uani 1 1 d . . . . .
N2 N 1.2510(4) 0.7532(2) 1.5143(3) 0.0350(9) Uani 1 1 d . . . . .
Se2 Se 0.49012(4) 0.76871(2) 0.72904(3) 0.02075(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.388(5) . ?
C1 C6 1.392(5) . ?
C1 Se1 1.913(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(5) . ?
C4 C5 1.404(5) . ?
C4 C7 1.463(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.374(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(6) . ?
C7 C12 1.403(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(6) . ?
C10 C11 1.391(5) . ?
C10 C14 1.446(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(5) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 Se1 1.931(3) . ?
C14 N1 1.142(6) . ?
C29 C30 1.393(5) . ?
C29 C34 1.402(5) . ?
C29 Se3 1.908(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(5) . ?
C32 C33 1.378(5) . ?
C32 C35 1.504(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(6) . ?
C35 C40 1.390(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.402(5) . ?
C38 C39 1.395(6) . ?
C38 C42 1.443(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(5) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 Se3 1.940(4) . ?
C42 N3 1.147(7) . ?
C15 C16 1.382(5) . ?
C15 C20 1.390(5) . ?
C15 Se2 1.910(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(5) . ?
C18 C19 1.398(5) . ?
C18 C21 1.469(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.407(5) . ?
C21 C26 1.404(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.416(5) . ?
C24 C25 1.354(5) . ?
C24 C28 1.443(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 Se2 1.938(3) . ?
C28 N2 1.163(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.9(4) . . ?
C2 C1 Se1 124.5(3) . . ?
C6 C1 Se1 116.5(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.1(3) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 116.9(4) . . ?
C3 C4 C7 122.2(4) . . ?
C5 C4 C7 120.9(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C4 121.8(4) . . ?
C12 C7 C4 120.8(4) . . ?
C12 C7 C8 117.4(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 C14 120.9(4) . . ?
C11 C10 C14 119.1(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.4(3) . . ?
C11 C12 H12 119.3 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Se1 C13 H13A 109.5 . . ?
Se1 C13 H13B 109.5 . . ?
Se1 C13 H13C 109.5 . . ?
N1 C14 C10 179.3(5) . . ?
C1 Se1 C13 100.85(15) . . ?
C30 C29 C34 119.1(4) . . ?
C30 C29 Se3 117.7(3) . . ?
C34 C29 Se3 123.2(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C35 120.0(4) . . ?
C33 C32 C31 119.1(4) . . ?
C33 C32 C35 120.9(4) . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.5(3) . . ?
C34 C33 H33 119.3 . . ?
C29 C34 H34 120.2 . . ?
C33 C34 C29 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
C36 C35 C32 119.5(4) . . ?
C40 C35 C32 120.8(4) . . ?
C40 C35 C36 119.6(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.9(3) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.2(3) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 C42 119.5(4) . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 C42 120.1(4) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(3) . . ?
C40 C39 H39 120.2 . . ?
C35 C40 C39 120.2(4) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Se3 C41 H41A 109.5 . . ?
Se3 C41 H41B 109.5 . . ?
Se3 C41 H41C 109.5 . . ?
N3 C42 C38 178.1(5) . . ?
C29 Se3 C41 99.79(15) . . ?
C16 C15 C20 118.9(3) . . ?
C16 C15 Se2 117.2(3) . . ?
C20 C15 Se2 124.0(3) . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.5(3) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C21 121.5(3) . . ?
C19 C18 C17 116.6(4) . . ?
C19 C18 C21 121.9(3) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.1(3) . . ?
C20 C19 H19 119.0 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C18 121.4(3) . . ?
C26 C21 C18 122.4(3) . . ?
C26 C21 C22 116.2(3) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.5(3) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(3) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C28 117.8(3) . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 C28 122.4(4) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 H26 119.1 . . ?
C25 C26 C21 121.8(3) . . ?
C25 C26 H26 119.1 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Se2 C27 H27A 109.5 . . ?
Se2 C27 H27B 109.5 . . ?
Se2 C27 H27C 109.5 . . ?
N2 C28 C24 178.7(5) . . ?
C15 Se2 C27 100.54(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C2 C3 C4 C7 179.3(4) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C3 C4 C7 C8 -35.3(5) . . . . ?
C3 C4 C7 C12 143.2(4) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C4 C7 C8 C9 177.7(3) . . . . ?
C4 C7 C12 C11 -176.7(3) . . . . ?
C5 C4 C7 C8 143.8(4) . . . . ?
C5 C4 C7 C12 -37.8(5) . . . . ?
C6 C1 C2 C3 0.5(5) . . . . ?
C7 C4 C5 C6 -179.0(3) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C8 C7 C12 C11 1.9(5) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C8 C9 C10 C14 -179.8(3) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C11 C12 C7 -1.7(5) . . . . ?
C12 C7 C8 C9 -0.9(5) . . . . ?
C14 C10 C11 C12 -179.2(3) . . . . ?
Se1 C1 C2 C3 -176.1(3) . . . . ?
Se1 C1 C6 C5 176.7(3) . . . . ?
C29 C30 C31 C32 0.4(5) . . . . ?
C30 C29 C34 C33 1.0(5) . . . . ?
C30 C31 C32 C33 0.2(5) . . . . ?
C30 C31 C32 C35 -176.8(3) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C31 C32 C35 C36 40.9(5) . . . . ?
C31 C32 C35 C40 -139.3(4) . . . . ?
C32 C33 C34 C29 -0.4(5) . . . . ?
C32 C35 C36 C37 179.3(3) . . . . ?
C32 C35 C40 C39 -180.0(3) . . . . ?
C33 C32 C35 C36 -136.0(4) . . . . ?
C33 C32 C35 C40 43.8(5) . . . . ?
C34 C29 C30 C31 -1.0(5) . . . . ?
C35 C32 C33 C34 176.7(3) . . . . ?
C35 C36 C37 C38 1.3(5) . . . . ?
C36 C35 C40 C39 -0.2(5) . . . . ?
C36 C37 C38 C39 -1.4(5) . . . . ?
C36 C37 C38 C42 179.5(3) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
C38 C39 C40 C35 0.1(5) . . . . ?
C40 C35 C36 C37 -0.5(5) . . . . ?
C42 C38 C39 C40 179.8(3) . . . . ?
Se3 C29 C30 C31 179.8(3) . . . . ?
Se3 C29 C34 C33 -179.9(3) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C16 C15 C20 C19 0.2(5) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C16 C17 C18 C21 -179.6(3) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C17 C18 C21 C22 -4.8(5) . . . . ?
C17 C18 C21 C26 175.2(3) . . . . ?
C18 C19 C20 C15 0.5(5) . . . . ?
C18 C21 C22 C23 179.2(3) . . . . ?
C18 C21 C26 C25 -179.5(3) . . . . ?
C19 C18 C21 C22 175.0(3) . . . . ?
C19 C18 C21 C26 -5.0(5) . . . . ?
C20 C15 C16 C17 -0.6(5) . . . . ?
C21 C18 C19 C20 179.3(3) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C21 C26 C25 0.4(5) . . . . ?
C22 C23 C24 C25 0.5(5) . . . . ?
C22 C23 C24 C28 179.9(4) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C24 C25 C26 C21 0.4(5) . . . . ?
C26 C21 C22 C23 -0.7(5) . . . . ?
C28 C24 C25 C26 179.9(3) . . . . ?
Se2 C15 C16 C17 179.8(3) . . . . ?
Se2 C15 C20 C19 179.9(2) . . . . ?

_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 1.166
_oxdiff_exptl_absorpt_empirical_full_min 0.901
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.835(8)
2 0.165(8)

