# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_99a_auto
_database_code_depnum_ccdc_archive 'CCDC 2468172'
loop_
_audit_author_name
_audit_author_address
'Jiawei Li'
;Zhoukou Normal University
China
;
_audit_update_record             
;
2025-06-29 deposited with the CCDC.	2025-11-28 downloaded from the CCDC.
;
_audit_creation_date             2024-11-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H26 N4 Se'
_chemical_formula_sum            'C25 H26 N4 Se'
_chemical_formula_weight         461.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.80560(10)
_cell_length_b                   9.21470(10)
_cell_length_c                   23.0221(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.8490(10)
_cell_angle_gamma                90
_cell_volume                     2234.92(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13821
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5190
_cell_measurement_theta_min      4.1350
_shelx_estimated_absorpt_T_max   0.745
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.127a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14772
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.462
_diffrn_reflns_theta_min         5.019
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.923
_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  -1.00   0.50    0.05    --   46.52 -21.00-143.00   52
  2  ω     33.00 114.00   0.50    0.05    --   46.52  57.00 -90.00  162
  3  ω     92.00 142.00   0.50    0.05    --  104.59  21.00  22.00  100
  4  ω     88.00 173.00   0.50    0.05    --  104.59  15.00 -60.00  170
  5  ω     59.00 122.00   0.50    0.05    --   46.52  21.00  22.00  126
  6  ω     59.00 111.00   0.50    0.05    --  104.59-125.00 120.00  104
  7  ω    -26.00  36.00   0.50    0.05    --   46.52 -38.00  90.00  124
  8  ω    -30.00   0.00   0.50    0.05    --  -46.52  21.00  22.00   60
  9  ω    -77.00 -51.00   0.50    0.05    --  -97.00  77.00 -90.00   52
 10  ω   -108.00 -38.00   0.50    0.05    --  -97.00  77.00 -60.00  140
 11  ω   -105.00 -79.00   0.50    0.05    --  -97.00  77.00 -90.00   52
 12  ω   -108.00 -79.00   0.50    0.05    --  -97.00  77.00-150.00   58
 13  ω    -74.00 -34.00   0.50    0.05    --  -97.00  77.00-150.00   80
 14  ω    -54.00 -28.00   0.50    0.05    --  -97.00  45.00-180.00   52
 15  ω    -74.00 -34.00   0.50    0.05    --  -97.00  61.00-150.00   80
 16  ω    -51.00 -25.00   0.50    0.05    --  -97.00  45.00   0.00   52
 17  ω    -53.00 -26.00   0.50    0.05    --  -97.00  45.00  30.00   54
 18  ω    -53.00 -26.00   0.50    0.05    --  -97.00  45.00  90.00   54
 19  ω    -73.00 -24.00   0.50    0.05    --  -97.00  61.00 150.00   98
 20  ω    -54.00 -25.00   0.50    0.05    --  -97.00  45.00 150.00   58
 21  ω   -167.00-119.00   0.50    0.05    --  -97.00 -95.00   0.00   96
 22  ω   -107.00 -81.00   0.50    0.05    --  -46.52 -21.00-143.00   52
 23  ω    -69.00 -37.00   0.50    0.05    --  -46.52 -21.00-143.00   64
 24  ω   -161.00 -82.00   0.50    0.05    --  -97.00 -21.00-143.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1317669000
_diffrn_orient_matrix_UB_12      -0.0231957000
_diffrn_orient_matrix_UB_13      0.0137424000
_diffrn_orient_matrix_UB_21      0.0543700000
_diffrn_orient_matrix_UB_22      0.0400080000
_diffrn_orient_matrix_UB_23      0.0656665000
_diffrn_orient_matrix_UB_31      -0.0326775000
_diffrn_orient_matrix_UB_32      0.1606920000
_diffrn_orient_matrix_UB_33      -0.0144006000
_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                4236
_reflns_number_total             4278
_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 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.127a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.095
_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)+(0.0452P)²+1.9492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0843
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00C(H00E)
2.b Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00A(H00C), C00B(H00D), C00D(H00F), C00F(H00G), C00G(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00S(H00T)
2.d Idealised Me refined as rotating group:
 C00R(H00P,H00R,H00S), C00T(H00U,H00V,H00W), C00U(H00X,H00Y,H)
;
_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
Se01 Se 0.98343(2) 0.12303(2) 0.29837(2) 0.02114(9) Uani 1 1 d . . . . .
N002 N 0.66984(13) 0.25630(16) 0.29865(6) 0.0153(3) Uani 1 1 d . . . . .
N003 N 0.75168(13) 0.24353(15) 0.35074(6) 0.0145(3) Uani 1 1 d . . . . .
N004 N 0.60836(15) 0.09320(17) 0.35832(7) 0.0209(3) Uani 1 1 d . . . . .
N005 N 0.71828(15) 0.14757(17) 0.38715(7) 0.0204(3) Uani 1 1 d . . . . .
C006 C 0.58050(16) 0.16137(18) 0.30469(8) 0.0146(3) Uani 1 1 d . . . . .
C007 C 0.94340(16) 0.32152(19) 0.31860(8) 0.0173(3) Uani 1 1 d . . . . .
H00A H 1.0220 0.3752 0.3312 0.021 Uiso 1 1 calc R U . . .
H00B H 0.8943 0.3683 0.2831 0.021 Uiso 1 1 calc R U . . .
C008 C 0.46467(16) 0.13555(18) 0.25841(8) 0.0156(3) Uani 1 1 d . . . . .
C009 C 0.24328(16) 0.08994(19) 0.16884(8) 0.0161(3) Uani 1 1 d . . . . .
C00A C 0.79133(17) 0.5846(2) 0.33728(8) 0.0190(4) Uani 1 1 d . . . . .
H00C H 0.7774 0.5568 0.2975 0.023 Uiso 1 1 calc R U . . .
C00B C 0.37844(17) 0.02758(19) 0.26486(8) 0.0172(3) Uani 1 1 d . . . . .
H00D H 0.3939 -0.0299 0.2989 0.021 Uiso 1 1 calc R U . . .
C00C C 0.86930(16) 0.32952(19) 0.36758(7) 0.0154(3) Uani 1 1 d . . . . .
H00E H 0.9218 0.2863 0.4036 0.018 Uiso 1 1 calc R U . . .
C00D C 0.43981(17) 0.22093(19) 0.20709(8) 0.0183(4) Uani 1 1 d . . . . .
H00F H 0.4966 0.2933 0.2022 0.022 Uiso 1 1 calc R U . . .
C00E C 1.10375(17) 0.07934(19) 0.37131(8) 0.0174(3) Uani 1 1 d . . . . .
C00F C 0.33092(17) 0.1981(2) 0.16344(8) 0.0190(4) Uani 1 1 d . . . . .
H00G H 0.3155 0.2563 0.1296 0.023 Uiso 1 1 calc R U . . .
C00G C 0.26928(16) 0.00541(19) 0.22059(8) 0.0169(3) Uani 1 1 d . . . . .
H00H H 0.2125 -0.0670 0.2255 0.020 Uiso 1 1 calc R U . . .
C00H C 0.83877(15) 0.48436(19) 0.38225(8) 0.0150(3) Uani 1 1 d . . . . .
C00I C 0.76495(18) 0.7259(2) 0.35191(8) 0.0215(4) Uani 1 1 d . . . . .
H00I H 0.7340 0.7926 0.3219 0.026 Uiso 1 1 calc R U . . .
C00J C 1.28069(19) 0.0058(2) 0.47426(9) 0.0256(4) Uani 1 1 d . . . . .
H00J H 1.3401 -0.0192 0.5086 0.031 Uiso 1 1 calc R U . . .
C00K C 1.22915(19) 0.1228(2) 0.37831(9) 0.0223(4) Uani 1 1 d . . . . .
H00K H 1.2540 0.1761 0.3485 0.027 Uiso 1 1 calc R U . . .
C00L C 0.85780(17) 0.5273(2) 0.44150(8) 0.0193(4) Uani 1 1 d . . . . .
H00L H 0.8885 0.4609 0.4717 0.023 Uiso 1 1 calc R U . . .
C00M C 0.83125(18) 0.6688(2) 0.45589(8) 0.0221(4) Uani 1 1 d . . . . .
H00M H 0.8449 0.6969 0.4956 0.027 Uiso 1 1 calc R U . . .
C00N C 0.78463(17) 0.7680(2) 0.41124(8) 0.0203(4) Uani 1 1 d . . . . .
H00N H 0.7665 0.8624 0.4209 0.024 Uiso 1 1 calc R U . . .
C00O C 1.31761(19) 0.0865(2) 0.42995(9) 0.0268(4) Uani 1 1 d . . . . .
H00O H 1.4016 0.1162 0.4348 0.032 Uiso 1 1 calc R U . . .
C00P C 0.12684(16) 0.0676(2) 0.11796(8) 0.0192(4) Uani 1 1 d . . . . .
C00Q C 1.06659(18) -0.0005(2) 0.41594(8) 0.0219(4) Uani 1 1 d . . . . .
H00Q H 0.9825 -0.0291 0.4114 0.026 Uiso 1 1 calc R U . . .
C00R C 0.03692(17) -0.0491(2) 0.13205(9) 0.0234(4) Uani 1 1 d . . . . .
H00P H 0.0815 -0.1396 0.1398 0.035 Uiso 1 1 calc R U . . .
H00R H -0.0336 -0.0602 0.0987 0.035 Uiso 1 1 calc R U . . .
H00S H 0.0065 -0.0207 0.1665 0.035 Uiso 1 1 calc R U . . .
C00S C 1.1558(2) -0.0371(2) 0.46722(9) 0.0256(4) Uani 1 1 d . . . . .
H00T H 1.1312 -0.0907 0.4970 0.031 Uiso 1 1 calc R U . . .
C00T C 0.17405(19) 0.0213(3) 0.06225(9) 0.0289(4) Uani 1 1 d . . . . .
H00U H 0.2247 0.0977 0.0511 0.043 Uiso 1 1 calc R U . . .
H00V H 0.1025 0.0027 0.0300 0.043 Uiso 1 1 calc R U . . .
H00W H 0.2244 -0.0651 0.0709 0.043 Uiso 1 1 calc R U . . .
C00U C 0.05194(18) 0.2097(2) 0.10542(10) 0.0284(4) Uani 1 1 d . . . . .
H00X H 0.0212 0.2370 0.1399 0.043 Uiso 1 1 calc R U . . .
H00Y H -0.0185 0.1965 0.0722 0.043 Uiso 1 1 calc R U . . .
H H 0.1063 0.2848 0.0963 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se01 C007 1.9593(18) . ?
Se01 C00E 1.9238(18) . ?
N002 N003 1.327(2) . ?
N002 C006 1.333(2) . ?
N003 N005 1.323(2) . ?
N003 C00C 1.475(2) . ?
N004 N005 1.323(2) . ?
N004 C006 1.358(2) . ?
C006 C008 1.471(2) . ?
C007 H00A 0.9700 . ?
C007 H00B 0.9700 . ?
C007 C00C 1.523(2) . ?
C008 C00B 1.393(2) . ?
C008 C00D 1.395(2) . ?
C009 C00F 1.399(2) . ?
C009 C00G 1.399(2) . ?
C009 C00P 1.530(2) . ?
C00A H00C 0.9300 . ?
C00A C00H 1.397(2) . ?
C00A C00I 1.391(3) . ?
C00B H00D 0.9300 . ?
C00B C00G 1.392(2) . ?
C00C H00E 0.9800 . ?
C00C C00H 1.519(2) . ?
C00D H00F 0.9300 . ?
C00D C00F 1.383(2) . ?
C00E C00K 1.388(3) . ?
C00E C00Q 1.393(3) . ?
C00F H00G 0.9300 . ?
C00G H00H 0.9300 . ?
C00H C00L 1.391(2) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.390(3) . ?
C00J H00J 0.9300 . ?
C00J C00O 1.390(3) . ?
C00J C00S 1.381(3) . ?
C00K H00K 0.9300 . ?
C00K C00O 1.390(3) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.391(3) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.384(3) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P C00R 1.531(2) . ?
C00P C00T 1.542(3) . ?
C00P C00U 1.533(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.389(3) . ?
C00R H00P 0.9600 . ?
C00R H00R 0.9600 . ?
C00R H00S 0.9600 . ?
C00S H00T 0.9300 . ?
C00T H00U 0.9600 . ?
C00T H00V 0.9600 . ?
C00T H00W 0.9600 . ?
C00U H00X 0.9600 . ?
C00U H00Y 0.9600 . ?
C00U H 0.9600 . ?

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
C00E Se01 C007 97.47(7) . . ?
N003 N002 C006 101.54(14) . . ?
N002 N003 C00C 123.50(14) . . ?
N005 N003 N002 114.27(14) . . ?
N005 N003 C00C 122.23(14) . . ?
N005 N004 C006 105.88(15) . . ?
N003 N005 N004 106.03(14) . . ?
N002 C006 N004 112.28(15) . . ?
N002 C006 C008 123.35(15) . . ?
N004 C006 C008 124.37(16) . . ?
Se01 C007 H00A 108.8 . . ?
Se01 C007 H00B 108.8 . . ?
H00A C007 H00B 107.7 . . ?
C00C C007 Se01 113.66(12) . . ?
C00C C007 H00A 108.8 . . ?
C00C C007 H00B 108.8 . . ?
C00B C008 C006 121.30(16) . . ?
C00B C008 C00D 119.04(16) . . ?
C00D C008 C006 119.65(16) . . ?
C00F C009 C00P 119.04(16) . . ?
C00G C009 C00F 117.43(16) . . ?
C00G C009 C00P 123.52(16) . . ?
C00H C00A H00C 120.0 . . ?
C00I C00A H00C 120.0 . . ?
C00I C00A C00H 120.06(16) . . ?
C008 C00B H00D 119.8 . . ?
C00G C00B C008 120.31(16) . . ?
C00G C00B H00D 119.8 . . ?
N003 C00C C007 110.09(14) . . ?
N003 C00C H00E 107.9 . . ?
N003 C00C C00H 110.25(13) . . ?
C007 C00C H00E 107.9 . . ?
C00H C00C C007 112.70(14) . . ?
C00H C00C H00E 107.9 . . ?
C008 C00D H00F 119.9 . . ?
C00F C00D C008 120.15(16) . . ?
C00F C00D H00F 119.9 . . ?
C00K C00E Se01 119.61(14) . . ?
C00K C00E C00Q 120.05(17) . . ?
C00Q C00E Se01 120.30(14) . . ?
C009 C00F H00G 119.1 . . ?
C00D C00F C009 121.80(16) . . ?
C00D C00F H00G 119.1 . . ?
C009 C00G H00H 119.4 . . ?
C00B C00G C009 121.27(16) . . ?
C00B C00G H00H 119.4 . . ?
C00A C00H C00C 121.21(15) . . ?
C00L C00H C00A 119.24(16) . . ?
C00L C00H C00C 119.55(15) . . ?
C00A C00I H00I 119.9 . . ?
C00N C00I C00A 120.29(17) . . ?
C00N C00I H00I 119.9 . . ?
C00O C00J H00J 120.0 . . ?
C00S C00J H00J 120.0 . . ?
C00S C00J C00O 119.95(18) . . ?
C00E C00K H00K 120.1 . . ?
C00E C00K C00O 119.86(18) . . ?
C00O C00K H00K 120.1 . . ?
C00H C00L H00L 119.8 . . ?
C00H C00L C00M 120.45(17) . . ?
C00M C00L H00L 119.8 . . ?
C00L C00M H00M 119.9 . . ?
C00N C00M C00L 120.16(17) . . ?
C00N C00M H00M 119.9 . . ?
C00I C00N H00N 120.1 . . ?
C00M C00N C00I 119.79(17) . . ?
C00M C00N H00N 120.1 . . ?
C00J C00O C00K 120.06(19) . . ?
C00J C00O H00O 120.0 . . ?
C00K C00O H00O 120.0 . . ?
C009 C00P C00R 112.63(15) . . ?
C009 C00P C00T 107.83(15) . . ?
C009 C00P C00U 109.79(15) . . ?
C00R C00P C00T 108.97(16) . . ?
C00R C00P C00U 107.85(15) . . ?
C00U C00P C00T 109.74(17) . . ?
C00E C00Q H00Q 120.2 . . ?
C00S C00Q C00E 119.70(18) . . ?
C00S C00Q H00Q 120.2 . . ?
C00P C00R H00P 109.5 . . ?
C00P C00R H00R 109.5 . . ?
C00P C00R H00S 109.5 . . ?
H00P C00R H00R 109.5 . . ?
H00P C00R H00S 109.5 . . ?
H00R C00R H00S 109.5 . . ?
C00J C00S C00Q 120.38(18) . . ?
C00J C00S H00T 119.8 . . ?
C00Q C00S H00T 119.8 . . ?
C00P C00T H00U 109.5 . . ?
C00P C00T H00V 109.5 . . ?
C00P C00T H00W 109.5 . . ?
H00U C00T H00V 109.5 . . ?
H00U C00T H00W 109.5 . . ?
H00V C00T H00W 109.5 . . ?
C00P C00U H00X 109.5 . . ?
C00P C00U H00Y 109.5 . . ?
C00P C00U H 109.5 . . ?
H00X C00U H00Y 109.5 . . ?
H00X C00U H 109.5 . . ?
H00Y C00U H 109.5 . . ?

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
Se01 C007 C00C N003 -56.15(16) . . . . ?
Se01 C007 C00C C00H -179.69(11) . . . . ?
Se01 C00E C00K C00O -177.43(14) . . . . ?
Se01 C00E C00Q C00S 177.01(14) . . . . ?
N002 N003 N005 N004 -0.2(2) . . . . ?
N002 N003 C00C C007 -50.3(2) . . . . ?
N002 N003 C00C C00H 74.62(19) . . . . ?
N002 C006 C008 C00B 175.16(16) . . . . ?
N002 C006 C008 C00D -5.2(3) . . . . ?
N003 N002 C006 N004 -0.51(19) . . . . ?
N003 N002 C006 C008 178.89(15) . . . . ?
N003 C00C C00H C00A -77.64(19) . . . . ?
N003 C00C C00H C00L 102.09(18) . . . . ?
N004 C006 C008 C00B -5.5(3) . . . . ?
N004 C006 C008 C00D 174.16(17) . . . . ?
N005 N003 C00C C007 130.52(16) . . . . ?
N005 N003 C00C C00H -104.52(18) . . . . ?
N005 N004 C006 N002 0.4(2) . . . . ?
N005 N004 C006 C008 -178.96(16) . . . . ?
C006 N002 N003 N005 0.42(18) . . . . ?
C006 N002 N003 C00C -178.79(15) . . . . ?
C006 N004 N005 N003 -0.14(19) . . . . ?
C006 C008 C00B C00G 179.79(16) . . . . ?
C006 C008 C00D C00F -179.67(16) . . . . ?
C007 C00C C00H C00A 45.8(2) . . . . ?
C007 C00C C00H C00L -134.46(17) . . . . ?
C008 C00B C00G C009 0.1(3) . . . . ?
C008 C00D C00F C009 -0.3(3) . . . . ?
C00A C00H C00L C00M -0.7(3) . . . . ?
C00A C00I C00N C00M 0.3(3) . . . . ?
C00B C008 C00D C00F 0.0(3) . . . . ?
C00C N003 N005 N004 179.04(15) . . . . ?
C00C C00H C00L C00M 179.57(16) . . . . ?
C00D C008 C00B C00G 0.1(3) . . . . ?
C00E C00K C00O C00J 0.5(3) . . . . ?
C00E C00Q C00S C00J 0.3(3) . . . . ?
C00F C009 C00G C00B -0.3(3) . . . . ?
C00F C009 C00P C00R -177.00(16) . . . . ?
C00F C009 C00P C00T 62.7(2) . . . . ?
C00F C009 C00P C00U -56.8(2) . . . . ?
C00G C009 C00F C00D 0.4(3) . . . . ?
C00G C009 C00P C00R 4.5(2) . . . . ?
C00G C009 C00P C00T -115.74(19) . . . . ?
C00G C009 C00P C00U 124.73(19) . . . . ?
C00H C00A C00I C00N -0.5(3) . . . . ?
C00H C00L C00M C00N 0.5(3) . . . . ?
C00I C00A C00H C00C -179.58(16) . . . . ?
C00I C00A C00H C00L 0.7(3) . . . . ?
C00K C00E C00Q C00S -0.4(3) . . . . ?
C00L C00M C00N C00I -0.3(3) . . . . ?
C00O C00J C00S C00Q 0.2(3) . . . . ?
C00P C009 C00F C00D -178.12(16) . . . . ?
C00P C009 C00G C00B 178.18(16) . . . . ?
C00Q C00E C00K C00O 0.0(3) . . . . ?
C00S C00J C00O C00K -0.6(3) . . . . ?

_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 1.515
_oxdiff_exptl_absorpt_empirical_full_min 0.555
