# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 2463488'
loop_
_audit_author_name
_audit_author_address
'Weidong Zhang'
;Qinghai University
China
;
_audit_update_record             
;
2025-06-11 deposited with the CCDC.	2026-04-13 downloaded from the CCDC.
;
_audit_creation_date             2025-06-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H34 B N Se'
_chemical_formula_sum            'C36 H34 B N Se'
_chemical_formula_weight         570.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.9114(2)
_cell_length_b                   9.6033(3)
_cell_length_c                   17.7481(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.300(2)
_cell_angle_gamma                90
_cell_volume                     1478.12(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5775
_cell_measurement_temperature    300.73(10)
_cell_measurement_theta_max      75.0380
_cell_measurement_theta_min      2.5830
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    1.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.115a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10777
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.822
_diffrn_reflns_theta_min         2.558
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.73(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00  68.00   0.50    0.46    --  103.31 -57.00-120.00   50
  2  ω     33.00  59.00   0.50    0.46    --  103.31 -57.00 -90.00   52
  3  ω     34.00  68.00   0.50    0.46    --  103.31 -57.00 120.00   68
  4  ω     32.00  64.00   0.50    0.46    --  103.31 -57.00 150.00   64
  5  ω    100.00 169.00   0.50    0.46    --  103.31  38.00  60.00  138
  6  ω     64.00 102.00   0.50    0.12    --   48.25 167.00 -12.00   76
  7  ω    118.00 170.00   0.50    0.46    --  103.31 116.00-158.00  104
  8  ω     40.00 120.00   0.50    0.12    --   48.25  57.00-150.00  160
  9  ω    -19.00  20.00   0.50    0.12    --  -48.25  19.00 -90.00   78
 10  ω    -19.00  25.00   0.50    0.12    --  -48.25  19.00 -60.00   88
 11  ω    -22.00  23.00   0.50    0.12    --  -48.25  19.00-150.00   90
 12  ω     71.00  98.00   0.50    0.46    --  103.31-125.00-180.00   54
 13  ω     82.00 108.00   0.50    0.46    --  103.31-116.00 112.00   52
 14  ω    -70.00 -45.00   0.50    0.12    --  -48.25 116.00-158.00   50
 15  ω   -100.00 -74.00   0.50    0.46    -- -103.00 167.00 -12.00   52
 16  ω   -112.00 -64.00   0.50    0.12    --  -48.25 167.00 -12.00   96
 17  ω   -108.00 -36.00   0.50    0.46    -- -103.00 116.00-158.00  144
 18  ω    -87.00 -56.00   0.50    0.46    -- -103.00  77.00-150.00   62
 19  ω    -98.00 -60.00   0.50    0.46    -- -103.00  77.00  60.00   76
 20  ω    -63.00 -32.00   0.50    0.46    -- -103.00  57.00 150.00   62
 21  ω   -174.00 -96.00   0.50    0.46    -- -103.00 -19.00   0.00  156
 22  ω   -166.00-112.00   0.50    0.46    -- -103.00 -38.00 -30.00  108
 23  ω   -126.00 -93.00   0.50    0.46    -- -103.00-116.00 112.00   66
 24  ω    -84.00 -58.00   0.50    0.12    --  -48.25-167.00 -33.00   52
;
_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      -0.0646494000
_diffrn_orient_matrix_UB_12      -0.1453766000
_diffrn_orient_matrix_UB_13      -0.0261240000
_diffrn_orient_matrix_UB_21      -0.0949816000
_diffrn_orient_matrix_UB_22      0.0628831000
_diffrn_orient_matrix_UB_23      -0.0759501000
_diffrn_orient_matrix_UB_31      0.1354689000
_diffrn_orient_matrix_UB_32      -0.0253394000
_diffrn_orient_matrix_UB_33      -0.0388133000
_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         0.588
_reflns_Friedel_fraction_full    0.715
_reflns_Friedel_fraction_max     0.634
_reflns_number_gt                4331
_reflns_number_total             5018
_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 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.115a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1506 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5018
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.075
_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)+(0.0796P)²+0.1436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1259
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C7 \\sim C12 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C8A \\sim C9A \\sim
C10A \\sim C11A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
3. Same fragment restrains
{C7, C12, C8A, C9A, C10A, C11A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C7, C12, C8, C9, C10, C11}
4. Others
 Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=1-
 FVAR(1)
 Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C18(H18), C21(H21), C23(H23), C30(H30), C32(H32), C8A(H8A),
  C9A(H9A), C10A(H10A), C11A(H11A)
5.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_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
Se1 Se 0.90665(7) 0.52426(9) 0.68407(3) 0.0912(3) Uani 1 1 d . . . . .
N1 N 0.6562(4) 0.5504(4) 0.52995(17) 0.0490(8) Uani 1 1 d . . . . .
C1 C 0.5931(5) 0.5337(5) 0.5959(2) 0.0500(8) Uani 1 1 d . . . . .
C2 C 0.6889(6) 0.5246(6) 0.6705(2) 0.0634(10) Uani 1 1 d . . . . .
C3 C 0.6288(8) 0.5113(7) 0.7349(3) 0.0842(16) Uani 1 1 d . . . . .
H3 H 0.694768 0.509334 0.783769 0.101 Uiso 1 1 calc R U . . .
C4 C 0.4760(11) 0.5010(8) 0.7280(3) 0.102(2) Uani 1 1 d . . . . .
H4 H 0.436130 0.492362 0.771777 0.122 Uiso 1 1 calc R U . . .
C5 C 0.3776(8) 0.5033(7) 0.6545(4) 0.0840(16) Uani 1 1 d . . . . .
H5 H 0.271942 0.492349 0.649053 0.101 Uiso 1 1 calc R U . . .
C6 C 0.4367(5) 0.5220(6) 0.5897(2) 0.0612(9) Uani 1 1 d . . . . .
H6 H 0.369812 0.526635 0.541066 0.073 Uiso 1 1 calc R U . . .
C7 C 0.7885(5) 0.6334(5) 0.5311(3) 0.0580(10) Uani 1 1 d D U . . .
C12 C 0.9076(5) 0.6422(6) 0.5980(3) 0.0698(12) Uani 1 1 d D U . . .
C8 C 0.8147(10) 0.6987(13) 0.4657(5) 0.071(2) Uani 0.79(4) 1 d D U P A 1
H8 H 0.741989 0.688402 0.419179 0.085 Uiso 0.79(4) 1 calc R U P A 1
C9 C 0.9424(13) 0.7775(15) 0.4665(7) 0.095(3) Uani 0.79(4) 1 d D U P A 1
H9 H 0.961762 0.811491 0.420608 0.115 Uiso 0.79(4) 1 calc R U P A 1
C10 C 1.0456(13) 0.8068(16) 0.5386(8) 0.101(3) Uani 0.79(4) 1 d D U P A 1
H10 H 1.121025 0.875013 0.542366 0.121 Uiso 0.79(4) 1 calc R U P A 1
C11 C 1.0317(10) 0.7325(13) 0.6025(6) 0.094(3) Uani 0.79(4) 1 d D U P A 1
H11 H 1.105050 0.742210 0.648832 0.113 Uiso 0.79(4) 1 calc R U P A 1
C13 C 0.5487(4) 0.5361(5) 0.45537(18) 0.0474(8) Uani 1 1 d . . . . .
C14 C 0.5338(5) 0.4090(4) 0.4190(2) 0.0476(9) Uani 1 1 d . . . . .
H14 H 0.588154 0.332396 0.443239 0.057 Uiso 1 1 calc R U . . .
C15 C 0.4368(5) 0.3951(4) 0.3455(2) 0.0515(9) Uani 1 1 d . . . . .
H15 H 0.427291 0.308766 0.321187 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3537(4) 0.5083(5) 0.3078(2) 0.0517(9) Uani 1 1 d . . . . .
C17 C 0.3667(5) 0.6342(5) 0.3476(2) 0.0570(10) Uani 1 1 d . . . . .
H17 H 0.309058 0.710167 0.324706 0.068 Uiso 1 1 calc R U . . .
C18 C 0.4641(5) 0.6494(5) 0.4209(2) 0.0551(10) Uani 1 1 d . . . . .
H18 H 0.471962 0.734656 0.446344 0.066 Uiso 1 1 calc R U . . .
C19 C 0.1299(5) 0.6153(5) 0.1932(2) 0.0556(10) Uani 1 1 d . . . . .
C20 C 0.1414(6) 0.7036(6) 0.1309(3) 0.0653(12) Uani 1 1 d . . . . .
C21 C 0.0267(7) 0.8029(6) 0.1059(3) 0.0738(14) Uani 1 1 d . . . . .
H21 H 0.034554 0.860536 0.064930 0.089 Uiso 1 1 calc R U . . .
C22 C -0.0961(7) 0.8198(6) 0.1384(3) 0.0757(14) Uani 1 1 d . . . . .
C23 C -0.1062(6) 0.7344(6) 0.1999(3) 0.0729(13) Uani 1 1 d . . . . .
H23 H -0.189599 0.743853 0.222789 0.087 Uiso 1 1 calc R U . . .
C24 C 0.0055(6) 0.6349(6) 0.2280(3) 0.0648(11) Uani 1 1 d . . . . .
C25 C -0.0135(7) 0.5470(9) 0.2961(3) 0.0853(17) Uani 1 1 d . . . . .
H25A H 0.018097 0.453149 0.289430 0.128 Uiso 1 1 calc R U . . .
H25B H -0.119761 0.547563 0.299088 0.128 Uiso 1 1 calc R U . . .
H25C H 0.048977 0.584703 0.343071 0.128 Uiso 1 1 calc R U . . .
C26 C -0.2182(9) 0.9272(9) 0.1066(5) 0.113(3) Uani 1 1 d . . . . .
H26A H -0.208605 1.004156 0.141931 0.169 Uiso 1 1 calc R U . . .
H26B H -0.318474 0.886080 0.100293 0.169 Uiso 1 1 calc R U . . .
H26C H -0.204973 0.959709 0.057377 0.169 Uiso 1 1 calc R U . . .
C27 C 0.2745(8) 0.6941(8) 0.0928(4) 0.0889(17) Uani 1 1 d . . . . .
H27A H 0.369245 0.691428 0.131659 0.133 Uiso 1 1 calc R U . . .
H27B H 0.274495 0.773948 0.060177 0.133 Uiso 1 1 calc R U . . .
H27C H 0.265174 0.611010 0.061996 0.133 Uiso 1 1 calc R U . . .
C28 C 0.2875(5) 0.3796(5) 0.1669(2) 0.0543(9) Uani 1 1 d . . . . .
C29 C 0.1651(6) 0.2966(5) 0.1255(3) 0.0605(11) Uani 1 1 d . . . . .
C30 C 0.1947(6) 0.1953(6) 0.0738(3) 0.0677(12) Uani 1 1 d . . . . .
H30 H 0.113765 0.140018 0.047541 0.081 Uiso 1 1 calc R U . . .
C31 C 0.3394(7) 0.1749(6) 0.0604(3) 0.0709(13) Uani 1 1 d . . . . .
C32 C 0.4580(7) 0.2567(6) 0.1013(3) 0.0695(13) Uani 1 1 d . . . . .
H32 H 0.556420 0.244698 0.092894 0.083 Uiso 1 1 calc R U . . .
C33 C 0.4357(5) 0.3564(6) 0.1544(2) 0.0599(10) Uani 1 1 d . . . . .
C34 C 0.5769(6) 0.4402(8) 0.1933(3) 0.0786(15) Uani 1 1 d . . . . .
H34A H 0.545135 0.529689 0.208071 0.118 Uiso 1 1 calc R U . . .
H34B H 0.642676 0.452302 0.157881 0.118 Uiso 1 1 calc R U . . .
H34C H 0.632053 0.391596 0.238484 0.118 Uiso 1 1 calc R U . . .
C35 C 0.3639(10) 0.0693(7) 0.0010(4) 0.098(2) Uani 1 1 d . . . . .
H35A H 0.416199 -0.010707 0.026953 0.147 Uiso 1 1 calc R U . . .
H35B H 0.425054 0.110205 -0.031210 0.147 Uiso 1 1 calc R U . . .
H35C H 0.265811 0.041537 -0.030454 0.147 Uiso 1 1 calc R U . . .
C36 C 0.0047(6) 0.3100(7) 0.1348(3) 0.0790(15) Uani 1 1 d . . . . .
H36A H -0.027259 0.405547 0.127706 0.118 Uiso 1 1 calc R U . . .
H36B H -0.000289 0.280015 0.185728 0.118 Uiso 1 1 calc R U . . .
H36C H -0.062333 0.253247 0.096872 0.118 Uiso 1 1 calc R U . . .
B1 B 0.2558(5) 0.4996(5) 0.2223(2) 0.0520(11) Uani 1 1 d . . . . .
C8A C 0.792(3) 0.730(4) 0.4730(14) 0.074(4) Uani 0.21(4) 1 d D U P A 2
H8A H 0.708299 0.736724 0.430943 0.089 Uiso 0.21(4) 1 calc R U P A 2
C9A C 0.919(3) 0.815(3) 0.477(2) 0.089(4) Uani 0.21(4) 1 d D U P A 2
H9A H 0.912369 0.898449 0.450194 0.107 Uiso 0.21(4) 1 calc R U P A 2
C10A C 1.060(3) 0.765(4) 0.525(2) 0.098(4) Uani 0.21(4) 1 d D U P A 2
H10A H 1.154117 0.770518 0.510955 0.117 Uiso 0.21(4) 1 calc R U P A 2
C11A C 1.047(3) 0.708(5) 0.5954(16) 0.093(5) Uani 0.21(4) 1 d D U P A 2
H11A H 1.128232 0.712225 0.639080 0.112 Uiso 0.21(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C2 1.900(5) . ?
Se1 C12 1.903(6) . ?
N1 C1 1.420(5) . ?
N1 C7 1.420(6) . ?
N1 C13 1.451(4) . ?
C1 C2 1.403(5) . ?
C1 C6 1.377(6) . ?
C2 C3 1.374(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.343(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(7) . ?
C6 H6 0.9300 . ?
C7 C12 1.401(7) . ?
C7 C8 1.386(8) . ?
C7 C8A 1.390(12) . ?
C12 C11 1.393(9) . ?
C12 C11A 1.404(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.364(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.422(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(13) . ?
C11 H11 0.9300 . ?
C13 C14 1.373(6) . ?
C13 C18 1.383(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(6) . ?
C16 C17 1.391(6) . ?
C16 B1 1.569(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.416(7) . ?
C19 C24 1.400(7) . ?
C19 B1 1.579(7) . ?
C20 C21 1.394(8) . ?
C20 C27 1.498(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.358(9) . ?
C22 C23 1.384(9) . ?
C22 C26 1.511(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(8) . ?
C24 C25 1.517(8) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.413(7) . ?
C28 C33 1.407(7) . ?
C28 B1 1.582(7) . ?
C29 C30 1.404(7) . ?
C29 C36 1.482(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.377(8) . ?
C31 C32 1.381(8) . ?
C31 C35 1.515(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(7) . ?
C33 C34 1.519(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C8A H8A 0.9300 . ?
C8A C9A 1.380(14) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.438(17) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.388(17) . ?
C11A H11A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Se1 C12 95.2(2) . . ?
C1 N1 C13 116.0(3) . . ?
C7 N1 C1 122.4(3) . . ?
C7 N1 C13 116.0(3) . . ?
C2 C1 N1 121.0(4) . . ?
C6 C1 N1 121.9(3) . . ?
C6 C1 C2 117.1(4) . . ?
C1 C2 Se1 120.1(3) . . ?
C3 C2 Se1 118.5(4) . . ?
C3 C2 C1 121.4(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(6) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 121.1(5) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C12 C7 N1 120.7(4) . . ?
C8 C7 N1 122.8(5) . . ?
C8 C7 C12 116.2(5) . . ?
C8A C7 N1 121.6(8) . . ?
C8A C7 C12 116.5(9) . . ?
C7 C12 Se1 120.1(4) . . ?
C7 C12 C11A 120.2(10) . . ?
C11 C12 Se1 118.3(5) . . ?
C11 C12 C7 121.5(6) . . ?
C11A C12 Se1 117.4(10) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 C7 122.9(7) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(8) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(7) . . ?
C11 C10 H10 120.7 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 119.9(7) . . ?
C10 C11 H11 120.0 . . ?
C14 C13 N1 119.0(4) . . ?
C14 C13 C18 120.5(3) . . ?
C18 C13 N1 120.5(4) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 B1 122.5(4) . . ?
C17 C16 C15 117.4(3) . . ?
C17 C16 B1 120.0(4) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.7(4) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 119.3(4) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 B1 120.2(4) . . ?
C24 C19 C20 118.1(5) . . ?
C24 C19 B1 121.7(4) . . ?
C19 C20 C27 121.6(5) . . ?
C21 C20 C19 118.6(5) . . ?
C21 C20 C27 119.8(5) . . ?
C20 C21 H21 118.3 . . ?
C22 C21 C20 123.4(5) . . ?
C22 C21 H21 118.3 . . ?
C21 C22 C23 117.9(5) . . ?
C21 C22 C26 120.3(6) . . ?
C23 C22 C26 121.8(6) . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.3(5) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C25 121.5(5) . . ?
C23 C24 C19 120.7(5) . . ?
C23 C24 C25 117.8(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 B1 120.5(4) . . ?
C33 C28 C29 118.0(4) . . ?
C33 C28 B1 121.5(4) . . ?
C28 C29 C36 122.8(4) . . ?
C30 C29 C28 119.5(5) . . ?
C30 C29 C36 117.7(5) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.4(5) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C32 117.5(5) . . ?
C30 C31 C35 120.4(6) . . ?
C32 C31 C35 122.1(5) . . ?
C31 C32 H32 118.8 . . ?
C31 C32 C33 122.5(5) . . ?
C33 C32 H32 118.8 . . ?
C28 C33 C34 123.6(4) . . ?
C32 C33 C28 120.1(4) . . ?
C32 C33 C34 116.2(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
C29 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C16 B1 C19 118.3(4) . . ?
C16 B1 C28 120.1(4) . . ?
C19 B1 C28 121.6(3) . . ?
C7 C8A H8A 119.5 . . ?
C9A C8A C7 120.9(12) . . ?
C9A C8A H8A 119.5 . . ?
C8A C9A H9A 122.3 . . ?
C8A C9A C10A 115.4(14) . . ?
C10A C9A H9A 122.3 . . ?
C9A C10A H10A 122.5 . . ?
C11A C10A C9A 115.1(14) . . ?
C11A C10A H10A 122.5 . . ?
C12 C11A H11A 121.2 . . ?
C10A C11A C12 117.7(12) . . ?
C10A C11A H11A 121.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C2 C3 C4 -175.3(5) . . . . ?
Se1 C12 C11 C10 172.3(8) . . . . ?
Se1 C12 C11A C10A 164(3) . . . . ?
N1 C1 C2 Se1 -3.4(7) . . . . ?
N1 C1 C2 C3 178.7(5) . . . . ?
N1 C1 C6 C5 178.8(5) . . . . ?
N1 C7 C12 Se1 8.2(6) . . . . ?
N1 C7 C12 C11 -174.3(8) . . . . ?
N1 C7 C12 C11A 171(3) . . . . ?
N1 C7 C8 C9 -179.4(7) . . . . ?
N1 C7 C8A C9A 177(3) . . . . ?
N1 C13 C14 C15 -176.8(4) . . . . ?
N1 C13 C18 C17 177.1(4) . . . . ?
C1 N1 C7 C12 34.3(6) . . . . ?
C1 N1 C7 C8 -152.0(8) . . . . ?
C1 N1 C7 C8A -133(2) . . . . ?
C1 N1 C13 C14 -94.5(4) . . . . ?
C1 N1 C13 C18 86.4(5) . . . . ?
C1 C2 C3 C4 2.7(10) . . . . ?
C2 C1 C6 C5 0.6(8) . . . . ?
C2 C3 C4 C5 0.3(11) . . . . ?
C3 C4 C5 C6 -2.7(10) . . . . ?
C4 C5 C6 C1 2.2(9) . . . . ?
C6 C1 C2 Se1 174.8(4) . . . . ?
C6 C1 C2 C3 -3.1(8) . . . . ?
C7 N1 C1 C2 -37.0(6) . . . . ?
C7 N1 C1 C6 144.8(5) . . . . ?
C7 N1 C13 C14 111.2(4) . . . . ?
C7 N1 C13 C18 -67.9(5) . . . . ?
C7 C12 C11 C10 -5.2(13) . . . . ?
C7 C12 C11A C10A 2(5) . . . . ?
C7 C8 C9 C10 -6.9(15) . . . . ?
C7 C8A C9A C10A 22(5) . . . . ?
C12 Se1 C2 C1 32.6(5) . . . . ?
C12 Se1 C2 C3 -149.4(5) . . . . ?
C12 C7 C8 C9 -5.3(11) . . . . ?
C12 C7 C8A C9A 9(4) . . . . ?
C8 C7 C12 Se1 -165.9(7) . . . . ?
C8 C7 C12 C11 11.6(14) . . . . ?
C8 C9 C10 C11 13(2) . . . . ?
C9 C10 C11 C12 -7.4(18) . . . . ?
C13 N1 C1 C2 170.4(4) . . . . ?
C13 N1 C1 C6 -7.7(6) . . . . ?
C13 N1 C7 C12 -173.2(4) . . . . ?
C13 N1 C7 C8 0.6(9) . . . . ?
C13 N1 C7 C8A 20(3) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C13 C18 C17 -2.0(7) . . . . ?
C14 C15 C16 C17 -2.5(7) . . . . ?
C14 C15 C16 B1 174.2(4) . . . . ?
C15 C16 C17 C18 2.8(7) . . . . ?
C15 C16 B1 C19 162.5(4) . . . . ?
C15 C16 B1 C28 -19.2(6) . . . . ?
C16 C17 C18 C13 -0.7(7) . . . . ?
C17 C16 B1 C19 -20.9(6) . . . . ?
C17 C16 B1 C28 157.4(4) . . . . ?
C18 C13 C14 C15 2.3(6) . . . . ?
C19 C20 C21 C22 0.1(8) . . . . ?
C20 C19 C24 C23 2.5(7) . . . . ?
C20 C19 C24 C25 -178.6(5) . . . . ?
C20 C19 B1 C16 118.3(5) . . . . ?
C20 C19 B1 C28 -59.9(6) . . . . ?
C20 C21 C22 C23 0.6(8) . . . . ?
C20 C21 C22 C26 -178.3(6) . . . . ?
C21 C22 C23 C24 0.3(8) . . . . ?
C22 C23 C24 C19 -1.9(8) . . . . ?
C22 C23 C24 C25 179.2(5) . . . . ?
C24 C19 C20 C21 -1.7(7) . . . . ?
C24 C19 C20 C27 177.2(5) . . . . ?
C24 C19 B1 C16 -61.2(6) . . . . ?
C24 C19 B1 C28 120.6(5) . . . . ?
C26 C22 C23 C24 179.2(6) . . . . ?
C27 C20 C21 C22 -178.8(6) . . . . ?
C28 C29 C30 C31 -1.2(7) . . . . ?
C29 C28 C33 C32 1.6(6) . . . . ?
C29 C28 C33 C34 178.4(5) . . . . ?
C29 C28 B1 C16 129.1(4) . . . . ?
C29 C28 B1 C19 -52.8(6) . . . . ?
C29 C30 C31 C32 1.2(8) . . . . ?
C29 C30 C31 C35 -176.8(5) . . . . ?
C30 C31 C32 C33 0.3(8) . . . . ?
C31 C32 C33 C28 -1.7(7) . . . . ?
C31 C32 C33 C34 -178.7(5) . . . . ?
C33 C28 C29 C30 -0.2(7) . . . . ?
C33 C28 C29 C36 179.0(5) . . . . ?
C33 C28 B1 C16 -53.9(6) . . . . ?
C33 C28 B1 C19 124.2(4) . . . . ?
C35 C31 C32 C33 178.3(5) . . . . ?
C36 C29 C30 C31 179.5(5) . . . . ?
B1 C16 C17 C18 -173.9(4) . . . . ?
B1 C19 C20 C21 178.9(4) . . . . ?
B1 C19 C20 C27 -2.3(8) . . . . ?
B1 C19 C24 C23 -178.0(4) . . . . ?
B1 C19 C24 C25 0.9(7) . . . . ?
B1 C28 C29 C30 176.9(4) . . . . ?
B1 C28 C29 C36 -3.9(7) . . . . ?
B1 C28 C33 C32 -175.5(4) . . . . ?
B1 C28 C33 C34 1.3(7) . . . . ?
C8A C7 C12 Se1 176(2) . . . . ?
C8A C7 C12 C11A -22(4) . . . . ?
C8A C9A C10A C11A -42(5) . . . . ?
C9A C10A C11A C12 30(5) . . . . ?

_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 1.374
_oxdiff_exptl_absorpt_empirical_full_min 0.638
####################################################################### 
# 
# 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_c_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2463490'
loop_
_audit_author_name
_audit_author_address
'Weidong Zhang'
;Qinghai University
China
;
_audit_update_record             
;
2025-06-11 deposited with the CCDC.	2026-04-13 downloaded from the CCDC.
;
_audit_creation_date             2025-06-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H38 B N Se'
_chemical_formula_sum            'C42 H38 B N Se'
_chemical_formula_weight         646.50
_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'
B B 0.0090 0.0039 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.6929(3)
_cell_length_b                   9.60560(10)
_cell_length_c                   21.6101(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.558(2)
_cell_angle_gamma                90
_cell_volume                     3460.75(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13594
_cell_measurement_temperature    300.67(10)
_cell_measurement_theta_max      75.8150
_cell_measurement_theta_min      2.6430
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.787
_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.115a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26271
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.778
_diffrn_reflns_theta_min         2.650
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.67(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  67.00   0.50    0.46    --  103.31 -77.00 150.00   52
  2  ω     35.00  61.00   0.50    0.46    --  103.31 -57.00  90.00   52
  3  ω     35.00  64.00   0.50    0.46    --  103.31 -57.00  60.00   58
  4  ω     32.00  68.00   0.50    0.46    --  103.31 -57.00  30.00   72
  5  ω    -23.00  37.00   0.50    0.11    --   48.25 -39.00  47.00  120
  6  ω     32.00  57.00   0.50    0.46    --  103.31 -57.00-150.00   50
  7  ω     44.00  69.00   0.50    0.46    --  103.31 -57.00-180.00   50
  8  ω    117.00 142.00   0.50    0.46    --  103.31  19.00 -60.00   50
  9  ω    145.00 176.00   0.50    0.46    --  103.31  19.00 -60.00   62
 10  ω     41.00 119.00   0.50    0.11    --   48.25  39.00-158.00  156
 11  ω     97.00 166.00   0.50    0.46    --  103.31  39.00-158.00  138
 12  ω    138.00 166.00   0.50    0.46    --  103.31  38.00 -90.00   56
 13  ω     97.00 135.00   0.50    0.46    --  103.31  38.00 -90.00   76
 14  ω     64.00  98.00   0.50    0.46    --  103.31 -99.00 120.00   68
 15  ω     58.00 103.00   0.50    0.46    --  103.31 -99.00-120.00   90
 16  ω     60.00  86.00   0.50    0.11    --   48.25-125.00-180.00   52
 17  ω    -16.00  23.00   0.50    0.11    --  -48.25  39.00-158.00   78
 18  ω    -37.00  19.00   0.50    0.11    --  -48.25  38.00   0.00  112
 19  ω    -23.00   2.00   0.50    0.11    --  -48.25  19.00   0.00   50
 20  ω   -100.00 -46.00   0.50    0.11    --  -48.25 -39.00  47.00  108
 21  ω   -167.00-142.00   0.50    0.46    -- -103.00 -39.00  47.00   50
 22  ω    -85.00 -48.00   0.50    0.46    -- -103.00  77.00 -30.00   74
 23  ω    -60.00 -35.00   0.50    0.46    -- -103.00  57.00 -60.00   50
 24  ω   -100.00 -31.00   0.50    0.46    -- -103.00  77.00 -60.00  138
 25  ω    -61.00 -32.00   0.50    0.46    -- -103.00  57.00   0.00   58
 26  ω    -97.00 -43.00   0.50    0.46    -- -103.00  77.00-120.00  108
 27  ω    -62.00 -33.00   0.50    0.46    -- -103.00  57.00-150.00   58
 28  ω    -63.00 -36.00   0.50    0.46    -- -103.00  57.00-180.00   54
;
_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      0.0148500000
_diffrn_orient_matrix_UB_12      0.0451427000
_diffrn_orient_matrix_UB_13      -0.0633737000
_diffrn_orient_matrix_UB_21      -0.0803673000
_diffrn_orient_matrix_UB_22      -0.0661404000
_diffrn_orient_matrix_UB_23      -0.0413165000
_diffrn_orient_matrix_UB_31      -0.0431107000
_diffrn_orient_matrix_UB_32      0.1389601000
_diffrn_orient_matrix_UB_33      0.0008987000
_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                5813
_reflns_number_total             7014
_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 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.115a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7014
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+0.6208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1180
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C24(H24), C25(H25), C28(H28), C14(H14), C30(H30),
 C12(H12), C5(H5), C27(H27), C36(H36), C3(H3), C29(H29), C35(H35), C42(H42),
 C34(H34), C33(H33), C39(H39), C41(H41), C40(H40)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C),
 C17(H17A,H17B,H17C), C8(H8A,H8B,H8C)
;
_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
Se1 Se 0.80694(2) -0.23695(3) 0.73809(2) 0.07868(12) Uani 1 1 d . . . . .
N1 N 0.64397(9) -0.07843(15) 0.70201(8) 0.0550(3) Uani 1 1 d . . . . .
C10 C 0.14915(10) 0.55855(18) 0.38394(9) 0.0499(4) Uani 1 1 d . . . . .
C19 C 0.26541(10) 0.47395(18) 0.49479(9) 0.0516(4) Uani 1 1 d . . . . .
C23 C 0.44948(10) 0.18106(18) 0.59812(8) 0.0499(4) Uani 1 1 d . . . . .
C22 C 0.38446(10) 0.27813(17) 0.56226(9) 0.0491(4) Uani 1 1 d . . . . .
C37 C 0.63526(12) -0.22461(18) 0.69665(9) 0.0545(4) Uani 1 1 d . . . . .
C1 C 0.19638(10) 0.72738(17) 0.49248(9) 0.0487(4) Uani 1 1 d . . . . .
C26 C 0.57630(10) 0.00593(18) 0.66673(9) 0.0527(4) Uani 1 1 d . . . . .
C21 C 0.34970(11) 0.36723(19) 0.59621(9) 0.0529(4) Uani 1 1 d . . . . .
H21 H 0.365253 0.361662 0.641730 0.063 Uiso 1 1 calc R U . . .
C20 C 0.29256(11) 0.46340(19) 0.56305(9) 0.0536(4) Uani 1 1 d . . . . .
H20 H 0.271493 0.523086 0.587010 0.064 Uiso 1 1 calc R U . . .
C11 C 0.09778(11) 0.44248(19) 0.36700(10) 0.0559(4) Uani 1 1 d . . . . .
C31 C 0.70759(11) -0.01103(18) 0.75106(8) 0.0510(4) Uani 1 1 d . . . . .
C24 C 0.51073(11) 0.14908(19) 0.57349(9) 0.0565(4) Uani 1 1 d . . . . .
H24 H 0.509513 0.186546 0.533487 0.068 Uiso 1 1 calc R U . . .
C2 C 0.12126(11) 0.77433(19) 0.49433(10) 0.0550(4) Uani 1 1 d . . . . .
C15 C 0.15007(11) 0.65018(19) 0.33337(9) 0.0545(4) Uani 1 1 d . . . . .
C25 C 0.57346(11) 0.06246(19) 0.60753(9) 0.0556(4) Uani 1 1 d . . . . .
H25 H 0.613843 0.042437 0.590270 0.067 Uiso 1 1 calc R U . . .
C28 C 0.45265(11) 0.1211(2) 0.65754(9) 0.0601(4) Uani 1 1 d . . . . .
H28 H 0.412023 0.139635 0.674720 0.072 Uiso 1 1 calc R U . . .
C6 C 0.26373(11) 0.8130(2) 0.52212(10) 0.0562(4) Uani 1 1 d . . . . .
C38 C 0.70198(13) -0.3125(2) 0.71569(10) 0.0623(5) Uani 1 1 d . . . . .
C14 C 0.10109(12) 0.6233(2) 0.26897(10) 0.0627(5) Uani 1 1 d . . . . .
H14 H 0.103639 0.682953 0.235831 0.075 Uiso 1 1 calc R U . . .
C32 C 0.78375(11) -0.0702(2) 0.77507(9) 0.0595(4) Uani 1 1 d . . . . .
C30 C 0.29862(12) 0.3807(2) 0.46130(9) 0.0616(5) Uani 1 1 d . . . . .
H30 H 0.280901 0.382590 0.415650 0.074 Uiso 1 1 calc R U . . .
C12 C 0.04815(12) 0.4235(2) 0.30240(11) 0.0640(5) Uani 1 1 d . . . . .
H12 H 0.012984 0.348333 0.292432 0.077 Uiso 1 1 calc R U . . .
C5 C 0.25504(13) 0.9388(2) 0.55027(11) 0.0654(5) Uani 1 1 d . . . . .
H5 H 0.299893 0.995046 0.568106 0.078 Uiso 1 1 calc R U . . .
C27 C 0.51502(12) 0.0345(2) 0.69145(10) 0.0629(5) Uani 1 1 d . . . . .
H27 H 0.515964 -0.004902 0.731021 0.075 Uiso 1 1 calc R U . . .
C36 C 0.69716(13) 0.1193(2) 0.77512(10) 0.0634(5) Uani 1 1 d . . . . .
H36 H 0.646911 0.161319 0.760593 0.076 Uiso 1 1 calc R U . . .
C3 C 0.11623(13) 0.8997(2) 0.52485(11) 0.0661(5) Uani 1 1 d . . . . .
H3 H 0.066619 0.927829 0.526460 0.079 Uiso 1 1 calc R U . . .
C4 C 0.18162(15) 0.9837(2) 0.55271(11) 0.0694(5) Uani 1 1 d . . . . .
C29 C 0.35704(13) 0.2859(2) 0.49414(9) 0.0613(5) Uani 1 1 d . . . . .
H29 H 0.378312 0.226313 0.470261 0.074 Uiso 1 1 calc R U . . .
C13 C 0.04930(12) 0.5123(2) 0.25257(10) 0.0648(5) Uani 1 1 d . . . . .
C35 C 0.76139(17) 0.1875(3) 0.82084(11) 0.0775(6) Uani 1 1 d . . . . .
H35 H 0.753898 0.275688 0.835581 0.093 Uiso 1 1 calc R U . . .
C42 C 0.56034(15) -0.2856(2) 0.66995(12) 0.0716(5) Uani 1 1 d . . . . .
H42 H 0.514829 -0.229651 0.656165 0.086 Uiso 1 1 calc R U . . .
B1 B 0.20332(11) 0.5867(2) 0.45717(10) 0.0492(4) Uani 1 1 d . . . . .
C34 C 0.83503(16) 0.1263(3) 0.84415(11) 0.0820(7) Uani 1 1 d . . . . .
H34 H 0.877504 0.172158 0.874844 0.098 Uiso 1 1 calc R U . . .
C16 C 0.20480(15) 0.7747(2) 0.34633(12) 0.0736(6) Uani 1 1 d . . . . .
H16A H 0.191742 0.836692 0.376129 0.110 Uiso 1 1 calc R U . . .
H16B H 0.198096 0.822328 0.305775 0.110 Uiso 1 1 calc R U . . .
H16C H 0.259454 0.744649 0.365366 0.110 Uiso 1 1 calc R U . . .
C33 C 0.84594(13) -0.0019(3) 0.82226(11) 0.0765(6) Uani 1 1 d . . . . .
H33 H 0.895798 -0.044761 0.839095 0.092 Uiso 1 1 calc R U . . .
C7 C 0.34683(13) 0.7750(3) 0.52276(14) 0.0759(6) Uani 1 1 d . . . . .
H7A H 0.371073 0.711734 0.558272 0.114 Uiso 1 1 calc R U . . .
H7B H 0.378940 0.857654 0.528510 0.114 Uiso 1 1 calc R U . . .
H7C H 0.343291 0.731397 0.481906 0.114 Uiso 1 1 calc R U . . .
C9 C 0.04593(12) 0.6891(3) 0.46576(13) 0.0747(6) Uani 1 1 d . . . . .
H9A H 0.033433 0.681354 0.419111 0.112 Uiso 1 1 calc R U . . .
H9B H 0.002336 0.733925 0.474938 0.112 Uiso 1 1 calc R U . . .
H9C H 0.054084 0.597966 0.485061 0.112 Uiso 1 1 calc R U . . .
C18 C 0.09282(16) 0.3368(2) 0.41742(12) 0.0791(6) Uani 1 1 d . . . . .
H18A H 0.132092 0.265251 0.421591 0.119 Uiso 1 1 calc R U . . .
H18B H 0.040232 0.296113 0.403617 0.119 Uiso 1 1 calc R U . . .
H18C H 0.102975 0.382033 0.459035 0.119 Uiso 1 1 calc R U . . .
C39 C 0.69210(19) -0.4562(2) 0.71158(13) 0.0834(7) Uani 1 1 d . . . . .
H39 H 0.736810 -0.513613 0.727015 0.100 Uiso 1 1 calc R U . . .
C41 C 0.55241(19) -0.4296(3) 0.66352(14) 0.0899(7) Uani 1 1 d . . . . .
H41 H 0.501848 -0.468545 0.644164 0.108 Uiso 1 1 calc R U . . .
C40 C 0.6179(2) -0.5141(3) 0.68527(15) 0.0944(8) Uani 1 1 d . . . . .
H40 H 0.611986 -0.610270 0.682180 0.113 Uiso 1 1 calc R U . . .
C17 C -0.00360(18) 0.4857(3) 0.18277(13) 0.0991(8) Uani 1 1 d . . . . .
H17A H -0.056821 0.518733 0.176674 0.149 Uiso 1 1 calc R U . . .
H17B H -0.005270 0.387640 0.173911 0.149 Uiso 1 1 calc R U . . .
H17C H 0.017612 0.533894 0.153263 0.149 Uiso 1 1 calc R U . . .
C8 C 0.1756(2) 1.1201(3) 0.58623(16) 0.1040(9) Uani 1 1 d . . . . .
H8A H 0.220557 1.128686 0.626066 0.156 Uiso 1 1 calc R U . . .
H8B H 0.126763 1.121523 0.596336 0.156 Uiso 1 1 calc R U . . .
H8C H 0.175767 1.196230 0.557513 0.156 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C38 1.899(2) . ?
Se1 C32 1.895(2) . ?
N1 C37 1.413(2) . ?
N1 C26 1.435(2) . ?
N1 C31 1.418(2) . ?
C10 C11 1.407(3) . ?
C10 C15 1.408(2) . ?
C10 B1 1.575(3) . ?
C19 C20 1.394(2) . ?
C19 C30 1.398(3) . ?
C19 B1 1.563(2) . ?
C23 C22 1.482(2) . ?
C23 C24 1.392(2) . ?
C23 C28 1.391(3) . ?
C22 C21 1.397(2) . ?
C22 C29 1.389(3) . ?
C37 C38 1.396(3) . ?
C37 C42 1.386(3) . ?
C1 C2 1.417(2) . ?
C1 C6 1.413(3) . ?
C1 B1 1.577(3) . ?
C26 C25 1.375(3) . ?
C26 C27 1.387(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.380(2) . ?
C20 H20 0.9300 . ?
C11 C12 1.390(3) . ?
C11 C18 1.513(3) . ?
C31 C32 1.393(3) . ?
C31 C36 1.392(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(2) . ?
C2 C3 1.390(3) . ?
C2 C9 1.509(3) . ?
C15 C14 1.395(3) . ?
C15 C16 1.505(3) . ?
C25 H25 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.380(3) . ?
C6 C5 1.385(3) . ?
C6 C7 1.510(3) . ?
C38 C39 1.390(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.373(3) . ?
C32 C33 1.389(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.382(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(3) . ?
C27 H27 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.395(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(3) . ?
C4 C8 1.517(3) . ?
C29 H29 0.9300 . ?
C13 C17 1.507(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.363(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.393(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.356(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C33 H33 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C40 1.363(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.363(4) . ?
C40 H40 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
C32 Se1 C38 95.68(8) . . ?
C37 N1 C26 117.95(15) . . ?
C37 N1 C31 123.53(15) . . ?
C31 N1 C26 116.84(14) . . ?
C11 C10 C15 117.89(17) . . ?
C11 C10 B1 121.34(15) . . ?
C15 C10 B1 120.77(16) . . ?
C20 C19 C30 116.45(16) . . ?
C20 C19 B1 122.29(15) . . ?
C30 C19 B1 121.23(16) . . ?
C24 C23 C22 120.41(16) . . ?
C28 C23 C22 121.84(15) . . ?
C28 C23 C24 117.74(16) . . ?
C21 C22 C23 120.80(16) . . ?
C29 C22 C23 121.48(15) . . ?
C29 C22 C21 117.71(15) . . ?
C38 C37 N1 121.20(19) . . ?
C42 C37 N1 121.12(18) . . ?
C42 C37 C38 117.63(19) . . ?
C2 C1 B1 120.82(16) . . ?
C6 C1 C2 117.31(17) . . ?
C6 C1 B1 121.85(15) . . ?
C25 C26 N1 118.76(16) . . ?
C25 C26 C27 119.38(16) . . ?
C27 C26 N1 121.85(17) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.82(16) . . ?
C20 C21 H21 119.6 . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.10(16) . . ?
C21 C20 H20 119.0 . . ?
C10 C11 C18 122.16(18) . . ?
C12 C11 C10 120.07(17) . . ?
C12 C11 C18 117.76(18) . . ?
C32 C31 N1 121.26(17) . . ?
C36 C31 N1 121.24(17) . . ?
C36 C31 C32 117.45(18) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.16(17) . . ?
C25 C24 H24 119.4 . . ?
C1 C2 C9 121.63(18) . . ?
C3 C2 C1 119.92(18) . . ?
C3 C2 C9 118.41(17) . . ?
C10 C15 C16 121.76(17) . . ?
C14 C15 C10 119.60(18) . . ?
C14 C15 C16 118.61(17) . . ?
C26 C25 C24 120.29(16) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.17(17) . . ?
C27 C28 H28 119.4 . . ?
C1 C6 C7 122.29(18) . . ?
C5 C6 C1 120.43(18) . . ?
C5 C6 C7 117.24(19) . . ?
C37 C38 Se1 120.15(15) . . ?
C39 C38 Se1 119.13(18) . . ?
C39 C38 C37 120.3(2) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 C15 122.63(18) . . ?
C13 C14 H14 118.7 . . ?
C31 C32 Se1 120.46(15) . . ?
C33 C32 Se1 118.60(16) . . ?
C33 C32 C31 120.7(2) . . ?
C19 C30 H30 119.1 . . ?
C29 C30 C19 121.87(17) . . ?
C29 C30 H30 119.1 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.23(19) . . ?
C13 C12 H12 118.9 . . ?
C6 C5 H5 118.9 . . ?
C6 C5 C4 122.1(2) . . ?
C4 C5 H5 118.9 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.25(17) . . ?
C28 C27 H27 119.9 . . ?
C31 C36 H36 119.7 . . ?
C31 C36 C35 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.60(18) . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C8 120.2(2) . . ?
C3 C4 C5 117.59(19) . . ?
C3 C4 C8 122.2(2) . . ?
C22 C29 H29 119.5 . . ?
C30 C29 C22 120.99(17) . . ?
C30 C29 H29 119.5 . . ?
C14 C13 C12 117.51(19) . . ?
C14 C13 C17 121.8(2) . . ?
C12 C13 C17 120.7(2) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.7(2) . . ?
C34 C35 H35 119.6 . . ?
C37 C42 H42 119.6 . . ?
C37 C42 C41 120.8(2) . . ?
C41 C42 H42 119.6 . . ?
C10 B1 C1 120.89(15) . . ?
C19 B1 C10 119.29(16) . . ?
C19 B1 C1 119.81(16) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 C35 119.5(2) . . ?
C33 C34 H34 120.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(2) . . ?
C40 C39 H39 119.5 . . ?
C42 C41 H41 119.6 . . ?
C40 C41 C42 120.8(3) . . ?
C40 C41 H41 119.6 . . ?
C39 C40 C41 119.3(2) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
Se1 C38 C39 C40 -168.9(2) . . . . ?
Se1 C32 C33 C34 171.45(17) . . . . ?
N1 C37 C38 Se1 -8.7(3) . . . . ?
N1 C37 C38 C39 178.39(19) . . . . ?
N1 C37 C42 C41 178.6(2) . . . . ?
N1 C26 C25 C24 -177.31(17) . . . . ?
N1 C26 C27 C28 177.11(19) . . . . ?
N1 C31 C32 Se1 4.7(2) . . . . ?
N1 C31 C32 C33 178.81(17) . . . . ?
N1 C31 C36 C35 -176.62(17) . . . . ?
C10 C11 C12 C13 2.7(3) . . . . ?
C10 C15 C14 C13 2.2(3) . . . . ?
C19 C30 C29 C22 0.9(3) . . . . ?
C23 C22 C21 C20 176.09(17) . . . . ?
C23 C22 C29 C30 -177.37(19) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C23 C28 C27 C26 0.2(3) . . . . ?
C22 C23 C24 C25 177.69(18) . . . . ?
C22 C23 C28 C27 -177.82(19) . . . . ?
C22 C21 C20 C19 1.7(3) . . . . ?
C37 N1 C26 C25 -99.0(2) . . . . ?
C37 N1 C26 C27 82.6(2) . . . . ?
C37 N1 C31 C32 33.2(3) . . . . ?
C37 N1 C31 C36 -149.44(18) . . . . ?
C37 C38 C39 C40 4.1(4) . . . . ?
C37 C42 C41 C40 2.1(4) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C1 C6 C5 C4 2.3(3) . . . . ?
C26 N1 C37 C38 164.34(17) . . . . ?
C26 N1 C37 C42 -13.2(3) . . . . ?
C26 N1 C31 C32 -161.90(17) . . . . ?
C26 N1 C31 C36 15.5(2) . . . . ?
C21 C22 C29 C30 1.4(3) . . . . ?
C20 C19 C30 C29 -1.9(3) . . . . ?
C20 C19 B1 C10 -154.93(17) . . . . ?
C20 C19 B1 C1 25.8(3) . . . . ?
C11 C10 C15 C14 -0.3(2) . . . . ?
C11 C10 C15 C16 -178.14(18) . . . . ?
C11 C10 B1 C19 58.6(2) . . . . ?
C11 C10 B1 C1 -122.12(18) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C11 C12 C13 C17 178.1(2) . . . . ?
C31 N1 C37 C38 -30.9(3) . . . . ?
C31 N1 C37 C42 151.62(19) . . . . ?
C31 N1 C26 C25 95.2(2) . . . . ?
C31 N1 C26 C27 -83.3(2) . . . . ?
C31 C32 C33 C34 -2.7(3) . . . . ?
C31 C36 C35 C34 -1.8(3) . . . . ?
C24 C23 C22 C21 -145.81(19) . . . . ?
C24 C23 C22 C29 32.9(3) . . . . ?
C24 C23 C28 C27 1.0(3) . . . . ?
C2 C1 C6 C5 -1.4(3) . . . . ?
C2 C1 C6 C7 -179.39(18) . . . . ?
C2 C1 B1 C10 53.2(2) . . . . ?
C2 C1 B1 C19 -127.53(18) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C2 C3 C4 C8 -179.7(2) . . . . ?
C15 C10 C11 C12 -2.0(3) . . . . ?
C15 C10 C11 C18 179.35(19) . . . . ?
C15 C10 B1 C19 -122.09(18) . . . . ?
C15 C10 B1 C1 57.2(2) . . . . ?
C15 C14 C13 C12 -1.6(3) . . . . ?
C15 C14 C13 C17 179.5(2) . . . . ?
C25 C26 C27 C28 -1.3(3) . . . . ?
C28 C23 C22 C21 33.0(3) . . . . ?
C28 C23 C22 C29 -148.3(2) . . . . ?
C28 C23 C24 C25 -1.1(3) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C6 C1 C2 C9 -178.33(19) . . . . ?
C6 C1 B1 C10 -125.36(18) . . . . ?
C6 C1 B1 C19 53.9(2) . . . . ?
C6 C5 C4 C3 -1.2(3) . . . . ?
C6 C5 C4 C8 177.8(2) . . . . ?
C38 Se1 C32 C31 -31.61(16) . . . . ?
C38 Se1 C32 C33 154.21(16) . . . . ?
C38 C37 C42 C41 1.0(3) . . . . ?
C38 C39 C40 C41 -0.9(4) . . . . ?
C32 Se1 C38 C37 33.55(17) . . . . ?
C32 Se1 C38 C39 -153.41(18) . . . . ?
C32 C31 C36 C35 0.9(3) . . . . ?
C30 C19 C20 C21 0.6(3) . . . . ?
C30 C19 B1 C10 27.1(3) . . . . ?
C30 C19 B1 C1 -152.12(18) . . . . ?
C27 C26 C25 C24 1.2(3) . . . . ?
C36 C31 C32 Se1 -172.74(13) . . . . ?
C36 C31 C32 C33 1.3(3) . . . . ?
C36 C35 C34 C33 0.4(3) . . . . ?
C29 C22 C21 C20 -2.7(3) . . . . ?
C35 C34 C33 C32 1.8(3) . . . . ?
C42 C37 C38 Se1 168.92(16) . . . . ?
C42 C37 C38 C39 -4.0(3) . . . . ?
C42 C41 C40 C39 -2.2(4) . . . . ?
B1 C10 C11 C12 177.28(17) . . . . ?
B1 C10 C11 C18 -1.3(3) . . . . ?
B1 C10 C15 C14 -179.58(16) . . . . ?
B1 C10 C15 C16 2.6(3) . . . . ?
B1 C19 C20 C21 -177.43(17) . . . . ?
B1 C19 C30 C29 176.15(19) . . . . ?
B1 C1 C2 C3 -179.03(17) . . . . ?
B1 C1 C2 C9 3.0(3) . . . . ?
B1 C1 C6 C5 177.21(17) . . . . ?
B1 C1 C6 C7 -0.8(3) . . . . ?
C16 C15 C14 C13 -179.9(2) . . . . ?
C7 C6 C5 C4 -179.6(2) . . . . ?
C9 C2 C3 C4 179.5(2) . . . . ?
C18 C11 C12 C13 -178.7(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 1.209
_oxdiff_exptl_absorpt_empirical_full_min 0.692
####################################################################### 
# 
# 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_12-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2488433'
loop_
_audit_author_name
_audit_author_address
'Weidong Zhang'
;Qinghai University
China
;
_audit_update_record             
;
2025-09-16 deposited with the CCDC.	2026-04-13 downloaded from the CCDC.
;
_audit_creation_date             2025-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 B N Se'
_chemical_formula_sum            'C30 H30 B N Se'
_chemical_formula_weight         494.32
_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'
B B 0.0090 0.0039 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                   13.8116(2)
_cell_length_b                   19.9217(3)
_cell_length_c                   18.5525(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.064(2)
_cell_angle_gamma                90
_cell_volume                     5076.17(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12299
_cell_measurement_temperature    301.38(10)
_cell_measurement_theta_max      76.3880
_cell_measurement_theta_min      3.8610
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.115a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18077
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.894
_diffrn_reflns_theta_min         3.909
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.38(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  65.00   0.50    0.05    --   48.33-112.00 -30.00   52
  2  ω     66.00 108.00   0.50    0.11    --  103.23-112.00 -30.00   84
  3  ω     51.00  87.00   0.50    0.11    --  103.23 -99.00   0.00   72
  4  ω     57.00  90.00   0.50    0.11    --  103.23 -99.00  30.00   66
  5  ω     38.00  63.00   0.50    0.11    --  103.23 -57.00   0.00   50
  6  ω     31.00  57.00   0.50    0.11    --  103.23 -57.00 -30.00   52
  7  ω     33.00  58.00   0.50    0.11    --  103.23 -57.00  30.00   50
  8  ω     42.00  67.00   0.50    0.11    --  103.23 -57.00  90.00   50
  9  ω     47.00 108.00   0.50    0.05    --   48.33  38.00 150.00  122
 10  ω    101.00 160.00   0.50    0.11    --  103.23 112.00  61.00  118
 11  ω     28.00 118.00   0.50    0.05    --   48.33  77.00-150.00  180
 12  ω    -62.00 -37.00   0.50    0.11    -- -103.00  57.00-120.00   50
 13  ω    -59.00 -32.00   0.50    0.11    -- -103.00  57.00-180.00   54
 14  ω    -63.00 -33.00   0.50    0.11    -- -103.00  57.00-150.00   60
 15  ω    -61.00 -36.00   0.50    0.11    -- -103.00  57.00 -90.00   50
 16  ω    -63.00 -38.00   0.50    0.11    -- -103.00  57.00   0.00   50
 17  ω    -18.00  23.00   0.50    0.05    --  -48.33  19.00 -30.00   82
 18  ω    -63.00 -38.00   0.50    0.11    -- -103.00  57.00  90.00   50
 19  ω   -170.00 -95.00   0.50    0.11    -- -103.00 -57.00  30.00  150
 20  ω   -168.00-142.00   0.50    0.11    -- -103.00-125.00 -30.00   52
 21  ω   -158.00-106.00   0.50    0.11    -- -103.00-112.00 -30.00  104
 22  ω   -102.00 -76.00   0.50    0.11    -- -103.00-125.00 -30.00   52
 23  ω   -174.00 -95.00   0.50    0.11    -- -103.00 -57.00   0.00  158
 24  ω    -84.00  -8.00   0.50    0.05    --  -48.33 112.00  61.00  152
 25  ω   -107.00 -82.00   0.50    0.11    -- -103.00 112.00  61.00   50
;
_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      -0.0230593000
_diffrn_orient_matrix_UB_12      0.0730871000
_diffrn_orient_matrix_UB_13      0.0193737000
_diffrn_orient_matrix_UB_21      0.0053892000
_diffrn_orient_matrix_UB_22      0.0208994000
_diffrn_orient_matrix_UB_23      -0.0794187000
_diffrn_orient_matrix_UB_31      -0.1095920000
_diffrn_orient_matrix_UB_32      -0.0143387000
_diffrn_orient_matrix_UB_33      -0.0171275000
_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                4585
_reflns_number_total             5091
_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 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.115a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5091
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.067
_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)+(0.0723P)²+3.7903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1242
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C26(H26), C20(H20), C14(H14), C12(H12), C21(H21), C27(H27),
 C22(H22), C29(H29), C23(H23), C28(H28)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C),
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C)
;
_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
Se1 Se 0.85509(2) 0.33845(2) 0.19655(2) 0.06672(13) Uani 1 1 d . . . . .
N1 N 0.70437(10) 0.37908(7) 0.30337(8) 0.0353(3) Uani 1 1 d . . . . .
C1 C 0.66011(12) 0.36282(8) 0.43868(9) 0.0334(3) Uani 1 1 d . . . . .
C2 C 0.55849(13) 0.35335(9) 0.43820(10) 0.0370(4) Uani 1 1 d . . . . .
C10 C 0.75273(13) 0.47549(9) 0.39675(9) 0.0364(4) Uani 1 1 d . . . . .
C6 C 0.71965(13) 0.34226(8) 0.50123(10) 0.0349(4) Uani 1 1 d . . . . .
C3 C 0.52077(13) 0.32540(9) 0.49800(11) 0.0410(4) Uani 1 1 d . . . . .
H3 H 0.453827 0.319219 0.496368 0.049 Uiso 1 1 calc R U . . .
C4 C 0.57903(14) 0.30651(9) 0.55967(11) 0.0429(4) Uani 1 1 d . . . . .
C19 C 0.69636(14) 0.30950(9) 0.28084(10) 0.0394(4) Uani 1 1 d . . . . .
C11 C 0.85225(13) 0.48801(10) 0.39132(11) 0.0432(4) Uani 1 1 d . . . . .
C15 C 0.69898(14) 0.52725(9) 0.42606(10) 0.0413(4) Uani 1 1 d . . . . .
C25 C 0.71314(13) 0.42633(9) 0.24558(10) 0.0387(4) Uani 1 1 d . . . . .
C5 C 0.67859(14) 0.31459(10) 0.56001(10) 0.0421(4) Uani 1 1 d . . . . .
H5 H 0.719294 0.301184 0.600595 0.051 Uiso 1 1 calc R U . . .
C26 C 0.65386(15) 0.48314(10) 0.24084(11) 0.0461(4) Uani 1 1 d . . . . .
H26 H 0.609269 0.489728 0.274388 0.055 Uiso 1 1 calc R U . . .
C7 C 0.82854(14) 0.34944(11) 0.50704(12) 0.0465(4) Uani 1 1 d . . . . .
H7A H 0.851743 0.335600 0.462372 0.070 Uiso 1 1 calc R U . . .
H7B H 0.857483 0.321821 0.545909 0.070 Uiso 1 1 calc R U . . .
H7C H 0.845946 0.395492 0.516558 0.070 Uiso 1 1 calc R U . . .
C20 C 0.62767(15) 0.26591(10) 0.30438(11) 0.0462(4) Uani 1 1 d . . . . .
H20 H 0.582865 0.281950 0.334264 0.055 Uiso 1 1 calc R U . . .
C14 C 0.74328(17) 0.58794(10) 0.44678(12) 0.0505(5) Uani 1 1 d . . . . .
H14 H 0.705796 0.621677 0.464569 0.061 Uiso 1 1 calc R U . . .
C12 C 0.89367(16) 0.54922(11) 0.41441(13) 0.0525(5) Uani 1 1 d . . . . .
H12 H 0.959674 0.555961 0.411067 0.063 Uiso 1 1 calc R U . . .
C13 C 0.84102(17) 0.60000(11) 0.44191(12) 0.0527(5) Uani 1 1 d . . . . .
C9 C 0.48490(14) 0.37439(11) 0.37590(12) 0.0502(5) Uani 1 1 d . . . . .
H9A H 0.445968 0.410571 0.391219 0.075 Uiso 1 1 calc R U . . .
H9B H 0.443660 0.337004 0.361091 0.075 Uiso 1 1 calc R U . . .
H9C H 0.518443 0.388942 0.335910 0.075 Uiso 1 1 calc R U . . .
C30 C 0.77640(16) 0.41642(11) 0.19308(11) 0.0496(5) Uani 1 1 d . . . . .
C24 C 0.75961(16) 0.28361(11) 0.23343(12) 0.0502(5) Uani 1 1 d . . . . .
C18 C 0.91980(16) 0.43743(13) 0.36241(15) 0.0600(6) Uani 1 1 d . . . . .
H18A H 0.886262 0.395503 0.353934 0.090 Uiso 1 1 calc R U . . .
H18B H 0.975634 0.431002 0.397152 0.090 Uiso 1 1 calc R U . . .
H18C H 0.940450 0.453630 0.317761 0.090 Uiso 1 1 calc R U . . .
B1 B 0.70474(13) 0.40347(10) 0.37640(10) 0.0338(4) Uani 1 1 d . . . . .
C21 C 0.62486(19) 0.19881(11) 0.28400(13) 0.0591(6) Uani 1 1 d . . . . .
H21 H 0.579169 0.170430 0.301380 0.071 Uiso 1 1 calc R U . . .
C27 C 0.6612(2) 0.52992(11) 0.18619(15) 0.0629(6) Uani 1 1 d . . . . .
H27 H 0.623118 0.568516 0.184267 0.076 Uiso 1 1 calc R U . . .
C16 C 0.59229(16) 0.52005(11) 0.43519(16) 0.0598(6) Uani 1 1 d . . . . .
H16A H 0.558421 0.502694 0.391279 0.090 Uiso 1 1 calc R U . . .
H16B H 0.565974 0.563128 0.445703 0.090 Uiso 1 1 calc R U . . .
H16C H 0.584555 0.489747 0.474406 0.090 Uiso 1 1 calc R U . . .
C8 C 0.5359(2) 0.27802(14) 0.62441(14) 0.0672(6) Uani 1 1 d . . . . .
H8A H 0.466199 0.281086 0.616791 0.101 Uiso 1 1 calc R U . . .
H8B H 0.559291 0.302995 0.666976 0.101 Uiso 1 1 calc R U . . .
H8C H 0.554715 0.231828 0.630716 0.101 Uiso 1 1 calc R U . . .
C22 C 0.6880(2) 0.17378(12) 0.23886(15) 0.0687(7) Uani 1 1 d . . . . .
H22 H 0.686324 0.128617 0.226117 0.082 Uiso 1 1 calc R U . . .
C29 C 0.7807(2) 0.46299(14) 0.13732(14) 0.0674(7) Uani 1 1 d . . . . .
H29 H 0.822151 0.455505 0.101737 0.081 Uiso 1 1 calc R U . . .
C23 C 0.7541(2) 0.21637(13) 0.21265(15) 0.0670(7) Uani 1 1 d . . . . .
H23 H 0.795772 0.200127 0.180509 0.080 Uiso 1 1 calc R U . . .
C28 C 0.7247(2) 0.51934(14) 0.13476(15) 0.0737(8) Uani 1 1 d . . . . .
H28 H 0.729255 0.550784 0.098218 0.088 Uiso 1 1 calc R U . . .
C17 C 0.8869(2) 0.66655(13) 0.46534(19) 0.0784(8) Uani 1 1 d . . . . .
H17A H 0.885400 0.695964 0.424242 0.118 Uiso 1 1 calc R U . . .
H17B H 0.953198 0.659413 0.485077 0.118 Uiso 1 1 calc R U . . .
H17C H 0.851262 0.686499 0.501546 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C30 1.893(2) . ?
Se1 C24 1.895(2) . ?
N1 C19 1.449(2) . ?
N1 C25 1.441(2) . ?
N1 B1 1.439(2) . ?
C1 C2 1.415(2) . ?
C1 C6 1.410(2) . ?
C1 B1 1.588(3) . ?
C2 C3 1.391(3) . ?
C2 C9 1.515(3) . ?
C10 C11 1.411(3) . ?
C10 C15 1.413(3) . ?
C10 B1 1.608(3) . ?
C6 C5 1.395(3) . ?
C6 C7 1.503(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(3) . ?
C4 C5 1.384(3) . ?
C4 C8 1.507(3) . ?
C19 C20 1.390(3) . ?
C19 C24 1.402(3) . ?
C11 C12 1.395(3) . ?
C11 C18 1.510(3) . ?
C15 C14 1.391(3) . ?
C15 C16 1.508(3) . ?
C25 C26 1.394(3) . ?
C25 C30 1.390(3) . ?
C5 H5 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.389(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.389(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.384(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(3) . ?
C13 C17 1.513(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C30 C29 1.396(3) . ?
C24 C23 1.394(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.366(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.372(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.362(4) . ?
C23 H23 0.9300 . ?
C28 H28 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C30 Se1 C24 93.81(9) . . ?
C25 N1 C19 114.85(14) . . ?
B1 N1 C19 125.97(15) . . ?
B1 N1 C25 119.18(14) . . ?
C2 C1 B1 121.63(15) . . ?
C6 C1 C2 117.26(16) . . ?
C6 C1 B1 120.63(15) . . ?
C1 C2 C9 123.55(17) . . ?
C3 C2 C1 120.21(16) . . ?
C3 C2 C9 116.21(17) . . ?
C11 C10 C15 117.00(16) . . ?
C11 C10 B1 121.42(16) . . ?
C15 C10 B1 121.41(16) . . ?
C1 C6 C7 121.56(17) . . ?
C5 C6 C1 120.55(16) . . ?
C5 C6 C7 117.89(17) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.40(17) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 117.67(17) . . ?
C3 C4 C8 121.23(19) . . ?
C5 C4 C8 121.1(2) . . ?
C20 C19 N1 122.75(17) . . ?
C20 C19 C24 117.29(18) . . ?
C24 C19 N1 119.96(18) . . ?
C10 C11 C18 123.41(18) . . ?
C12 C11 C10 120.24(18) . . ?
C12 C11 C18 116.34(18) . . ?
C10 C15 C16 122.24(17) . . ?
C14 C15 C10 120.48(18) . . ?
C14 C15 C16 117.28(18) . . ?
C26 C25 N1 118.83(17) . . ?
C30 C25 N1 122.48(17) . . ?
C30 C25 C26 118.66(18) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.89(17) . . ?
C4 C5 H5 119.1 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 H20 119.5 . . ?
C15 C14 H14 118.8 . . ?
C13 C14 C15 122.5(2) . . ?
C13 C14 H14 118.8 . . ?
C11 C12 H12 118.6 . . ?
C13 C12 C11 122.77(19) . . ?
C13 C12 H12 118.6 . . ?
C14 C13 C17 121.0(2) . . ?
C12 C13 C14 117.02(18) . . ?
C12 C13 C17 122.0(2) . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C25 C30 Se1 119.61(16) . . ?
C25 C30 C29 120.3(2) . . ?
C29 C30 Se1 120.08(18) . . ?
C19 C24 Se1 121.19(15) . . ?
C23 C24 Se1 118.31(19) . . ?
C23 C24 C19 120.5(2) . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 B1 C1 123.36(15) . . ?
N1 B1 C10 118.86(16) . . ?
C1 B1 C10 117.78(15) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21 119.4 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.9(2) . . ?
C23 C22 H22 120.6 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29 119.8 . . ?
C24 C23 H23 119.5 . . ?
C22 C23 C24 121.0(2) . . ?
C22 C23 H23 119.5 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Se1 C30 C29 C28 -179.7(2) . . . . ?
Se1 C24 C23 C22 178.4(2) . . . . ?
N1 C19 C20 C21 -177.28(17) . . . . ?
N1 C19 C24 Se1 -1.0(2) . . . . ?
N1 C19 C24 C23 178.55(19) . . . . ?
N1 C25 C26 C27 179.41(18) . . . . ?
N1 C25 C30 Se1 -0.2(3) . . . . ?
N1 C25 C30 C29 178.66(19) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 C6 C5 C4 -0.3(3) . . . . ?
C2 C1 C6 C5 -0.8(2) . . . . ?
C2 C1 C6 C7 179.40(16) . . . . ?
C2 C1 B1 N1 -69.9(2) . . . . ?
C2 C1 B1 C10 110.17(18) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C2 C3 C4 C8 178.4(2) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C10 C15 C14 C13 -1.9(3) . . . . ?
C6 C1 C2 C3 0.6(2) . . . . ?
C6 C1 C2 C9 178.42(17) . . . . ?
C6 C1 B1 N1 118.26(18) . . . . ?
C6 C1 B1 C10 -61.6(2) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
C19 N1 C25 C26 131.76(17) . . . . ?
C19 N1 C25 C30 -46.3(2) . . . . ?
C19 N1 B1 C1 -22.4(2) . . . . ?
C19 N1 B1 C10 157.47(15) . . . . ?
C19 C20 C21 C22 -1.5(3) . . . . ?
C19 C24 C23 C22 -1.1(4) . . . . ?
C11 C10 C15 C14 1.4(3) . . . . ?
C11 C10 C15 C16 -179.6(2) . . . . ?
C11 C10 B1 N1 -61.8(2) . . . . ?
C11 C10 B1 C1 118.06(19) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C11 C12 C13 C17 -178.8(2) . . . . ?
C15 C10 C11 C12 0.1(3) . . . . ?
C15 C10 C11 C18 178.9(2) . . . . ?
C15 C10 B1 N1 123.06(19) . . . . ?
C15 C10 B1 C1 -57.0(2) . . . . ?
C15 C14 C13 C12 0.9(3) . . . . ?
C15 C14 C13 C17 -179.7(2) . . . . ?
C25 N1 C19 C20 -133.78(18) . . . . ?
C25 N1 C19 C24 46.3(2) . . . . ?
C25 N1 B1 C1 157.93(15) . . . . ?
C25 N1 B1 C10 -22.2(2) . . . . ?
C25 C26 C27 C28 2.3(3) . . . . ?
C25 C30 C29 C28 1.5(4) . . . . ?
C26 C25 C30 Se1 -178.21(14) . . . . ?
C26 C25 C30 C29 0.6(3) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C7 C6 C5 C4 179.53(17) . . . . ?
C20 C19 C24 Se1 179.10(14) . . . . ?
C20 C19 C24 C23 -1.4(3) . . . . ?
C20 C21 C22 C23 -1.0(4) . . . . ?
C9 C2 C3 C4 -177.34(18) . . . . ?
C30 Se1 C24 C19 -33.89(18) . . . . ?
C30 Se1 C24 C23 146.57(19) . . . . ?
C30 C25 C26 C27 -2.5(3) . . . . ?
C30 C29 C28 C27 -1.8(4) . . . . ?
C24 Se1 C30 C25 34.26(18) . . . . ?
C24 Se1 C30 C29 -144.6(2) . . . . ?
C24 C19 C20 C21 2.6(3) . . . . ?
C18 C11 C12 C13 180.0(2) . . . . ?
B1 N1 C19 C20 46.6(2) . . . . ?
B1 N1 C19 C24 -133.35(19) . . . . ?
B1 N1 C25 C26 -48.6(2) . . . . ?
B1 N1 C25 C30 133.43(19) . . . . ?
B1 C1 C2 C3 -171.46(16) . . . . ?
B1 C1 C2 C9 6.3(3) . . . . ?
B1 C1 C6 C5 171.40(16) . . . . ?
B1 C1 C6 C7 -8.4(2) . . . . ?
B1 C10 C11 C12 -175.20(18) . . . . ?
B1 C10 C11 C18 3.6(3) . . . . ?
B1 C10 C15 C14 176.65(18) . . . . ?
B1 C10 C15 C16 -4.3(3) . . . . ?
C21 C22 C23 C24 2.3(4) . . . . ?
C16 C15 C14 C13 179.0(2) . . . . ?
C8 C4 C5 C6 -178.5(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 1.315
_oxdiff_exptl_absorpt_empirical_full_min 0.859
####################################################################### 
# 
# 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_213_auto
_database_code_depnum_ccdc_archive 'CCDC 2488435'
loop_
_audit_author_name
_audit_author_address
'Weidong Zhang'
;Qinghai University
China
;
_audit_update_record             
;
2025-09-16 deposited with the CCDC.	2026-04-13 downloaded from the CCDC.
;
_audit_creation_date             2025-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H46 B N Se'
_chemical_formula_sum            'C54 H46 B N Se'
_chemical_formula_weight         798.69
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.6317(2)
_cell_length_b                   12.3024(3)
_cell_length_c                   32.1027(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4198.89(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9489
_cell_measurement_temperature    301.37(10)
_cell_measurement_theta_max      76.6010
_cell_measurement_theta_min      2.6960
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.115a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            17027
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.906
_diffrn_reflns_theta_min         2.753
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.37(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     65.00  90.00   0.50    0.05    --   48.33-125.00 -90.00   50
  2  ω     45.00 103.00   0.50    0.17    --  103.23-112.00 -93.00  116
  3  ω     82.00 110.00   0.50    0.17    --  103.23-125.00 -30.00   56
  4  ω     53.00  79.00   0.50    0.17    --  103.23-125.00 -30.00   52
  5  ω     36.00  68.00   0.50    0.17    --  103.23 -57.00  30.00   64
  6  ω    142.00 167.00   0.50    0.17    --  103.23  19.00 -60.00   50
  7  ω    109.00 136.00   0.50    0.17    --  103.23  19.00 -60.00   54
  8  ω     96.00 166.00   0.50    0.17    --  103.23  19.00-102.00  140
  9  ω     44.00 122.00   0.50    0.05    --   48.33  19.00-102.00  156
 10  ω    -13.00  15.00   0.50    0.05    --  -48.33  19.00  30.00   56
 11  ω    -17.00  21.00   0.50    0.05    --  -48.33  19.00   0.00   76
 12  ω    -61.00 -32.00   0.50    0.17    -- -103.00  57.00-180.00   58
 13  ω    -63.00 -38.00   0.50    0.17    -- -103.00  57.00 -90.00   50
 14  ω    -63.00 -38.00   0.50    0.17    -- -103.00  57.00  30.00   50
 15  ω   -107.00 -53.00   0.50    0.17    -- -103.00 115.00  89.00  108
;
_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      -0.0369161000
_diffrn_orient_matrix_UB_12      0.0869651000
_diffrn_orient_matrix_UB_13      0.0322763000
_diffrn_orient_matrix_UB_21      0.0034589000
_diffrn_orient_matrix_UB_22      0.0876759000
_diffrn_orient_matrix_UB_23      -0.0342632000
_diffrn_orient_matrix_UB_31      -0.1400360000
_diffrn_orient_matrix_UB_32      -0.0207561000
_diffrn_orient_matrix_UB_33      -0.0094099000
_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         0.625
_reflns_Friedel_fraction_full    0.839
_reflns_Friedel_fraction_max     0.760
_reflns_number_gt                6806
_reflns_number_total             7732
_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 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.115a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 2431 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7732
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+1.0034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1013
_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. Restrained distances
 C52A-C47 \\sim C52-C47
 with sigma of 0.02
 C51A-C50 \\sim C51-C50
 with sigma of 0.02
 C52A-C51A \\sim C52-C51
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C52 \\sim C51 \\sim C52A \\sim C51A \\sim C47 \\sim C17 \\sim C50: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(H50A)=Sof(C52A)=Sof(H52A)=Sof(C51A)=Sof(H51A)=1-FVAR(1)
 Sof(H50)=Sof(C52)=Sof(H52)=Sof(C51)=Sof(H51)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C23(H23), C12(H12), C54(H54), C39(H39), C43(H43),
 C45(H45), C53(H53), C5(H5), C3(H3), C14(H14), C42(H42), C26(H26), C29(H29),
 C46(H46), C30(H30), C32(H32), C27(H27), C48(H48), C34(H34), C36(H36), C35(H35),
  C50(H50), C50(H50A), C33(H33), C49(H49), C52(H52), C51(H51), C52A(H52A),
 C51A(H51A)
5.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C9(H9A,H9B,
 H9C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_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
Se1 Se 0.47902(3) 0.50191(4) 0.50623(2) 0.05251(13) Uani 1 1 d . . . . .
N1 N 0.7661(2) 0.5455(2) 0.50147(9) 0.0389(6) Uani 1 1 d . . . . .
C20 C 0.7670(3) 0.6021(3) 0.42837(11) 0.0413(8) Uani 1 1 d . . . . .
H20 H 0.853426 0.612783 0.430322 0.050 Uiso 1 1 calc R U . . .
C10 C 0.9641(3) 0.4778(3) 0.54411(10) 0.0382(7) Uani 1 1 d . . . . .
C19 C 0.7015(3) 0.5632(3) 0.46260(10) 0.0380(7) Uani 1 1 d . . . . .
C24 C 0.5729(3) 0.5471(3) 0.45863(10) 0.0402(7) Uani 1 1 d . . . . .
C1 C 0.9122(3) 0.3994(3) 0.46583(11) 0.0419(8) Uani 1 1 d . . . . .
C11 C 1.0517(3) 0.5604(3) 0.55373(11) 0.0408(8) Uani 1 1 d . . . . .
C21 C 0.7062(3) 0.6251(3) 0.39147(11) 0.0438(8) Uani 1 1 d . . . . .
H21 H 0.752284 0.650962 0.368936 0.053 Uiso 1 1 calc R U . . .
C37 C 0.7076(3) 0.6006(3) 0.53636(11) 0.0384(7) Uani 1 1 d . . . . .
C22 C 0.5769(3) 0.6104(3) 0.38735(11) 0.0433(8) Uani 1 1 d . . . . .
C38 C 0.5779(3) 0.5881(3) 0.54338(11) 0.0437(8) Uani 1 1 d . . . . .
C23 C 0.5112(3) 0.5697(3) 0.42145(10) 0.0435(8) Uani 1 1 d . . . . .
H23 H 0.425156 0.557461 0.419332 0.052 Uiso 1 1 calc R U . . .
C15 C 0.9583(3) 0.3878(3) 0.57094(11) 0.0408(7) Uani 1 1 d . . . . .
C18 C 1.0692(4) 0.6610(3) 0.52807(13) 0.0512(9) Uani 1 1 d . . . . .
H18A H 1.149647 0.658427 0.514497 0.077 Uiso 1 1 calc R U . . .
H18B H 1.065385 0.723746 0.545792 0.077 Uiso 1 1 calc R U . . .
H18C H 1.003935 0.665223 0.507483 0.077 Uiso 1 1 calc R U . . .
C2 C 1.0297(3) 0.4041(3) 0.44537(11) 0.0459(8) Uani 1 1 d . . . . .
C41 C 0.5208(3) 0.7506(3) 0.64147(11) 0.0459(8) Uani 1 1 d . . . . .
C25 C 0.5096(3) 0.6462(3) 0.34907(11) 0.0458(8) Uani 1 1 d . . . . .
C12 C 1.1270(3) 0.5507(3) 0.58916(12) 0.0460(9) Uani 1 1 d . . . . .
H12 H 1.185698 0.604898 0.594684 0.055 Uiso 1 1 calc R U . . .
C44 C 0.3957(4) 0.8384(4) 0.71195(12) 0.0514(10) Uani 1 1 d . . . . .
C54 C 0.7720(3) 0.6681(3) 0.56317(12) 0.0464(8) Uani 1 1 d . . . . .
H54 H 0.857072 0.681039 0.558589 0.056 Uiso 1 1 calc R U . . .
C39 C 0.5196(4) 0.6383(3) 0.57689(11) 0.0471(8) Uani 1 1 d . . . . .
H39 H 0.433533 0.628958 0.580640 0.057 Uiso 1 1 calc R U . . .
C43 C 0.4768(4) 0.9005(4) 0.68754(12) 0.0539(9) Uani 1 1 d . . . . .
H43 H 0.489712 0.973120 0.694404 0.065 Uiso 1 1 calc R U . . .
C13 C 1.1181(3) 0.4645(3) 0.61622(12) 0.0482(9) Uani 1 1 d . . . . .
C45 C 0.3798(4) 0.7313(4) 0.70027(13) 0.0563(11) Uani 1 1 d . . . . .
H45 H 0.327596 0.686695 0.716023 0.068 Uiso 1 1 calc R U . . .
C53 C 0.7128(4) 0.7176(3) 0.59704(12) 0.0493(9) Uani 1 1 d . . . . .
H53 H 0.759286 0.761926 0.614723 0.059 Uiso 1 1 calc R U . . .
C6 C 0.8336(4) 0.3104(3) 0.45575(12) 0.0482(9) Uani 1 1 d . . . . .
C40 C 0.5854(4) 0.7017(3) 0.60480(11) 0.0465(8) Uani 1 1 d . . . . .
C5 C 0.8766(4) 0.2300(4) 0.42857(13) 0.0571(10) Uani 1 1 d . . . . .
H5 H 0.825094 0.170456 0.423298 0.069 Uiso 1 1 calc R U . . .
C28 C 0.3816(4) 0.7249(4) 0.27830(12) 0.0503(9) Uani 1 1 d . . . . .
C3 C 1.0647(4) 0.3238(4) 0.41720(12) 0.0554(10) Uani 1 1 d . . . . .
H3 H 1.140873 0.330956 0.403227 0.066 Uiso 1 1 calc R U . . .
C14 C 1.0345(4) 0.3825(3) 0.60627(11) 0.0472(8) Uani 1 1 d . . . . .
H14 H 1.028924 0.322143 0.623592 0.057 Uiso 1 1 calc R U . . .
C47 C 0.3286(4) 0.8837(4) 0.74861(12) 0.0568(11) Uani 1 1 d D U . . .
C42 C 0.5389(4) 0.8574(4) 0.65336(12) 0.0517(9) Uani 1 1 d . . . . .
H42 H 0.593559 0.901117 0.638165 0.062 Uiso 1 1 calc R U . . .
C26 C 0.5360(4) 0.7475(4) 0.33269(12) 0.0549(10) Uani 1 1 d . . . . .
H26 H 0.597150 0.790577 0.345207 0.066 Uiso 1 1 calc R U . . .
C29 C 0.3541(4) 0.6234(4) 0.29493(13) 0.0566(10) Uani 1 1 d . . . . .
H29 H 0.292767 0.580634 0.282387 0.068 Uiso 1 1 calc R U . . .
C4 C 0.9920(5) 0.2351(4) 0.40923(13) 0.0612(12) Uani 1 1 d . . . . .
C46 C 0.4404(4) 0.6882(4) 0.66532(13) 0.0569(10) Uani 1 1 d . . . . .
H46 H 0.426210 0.616140 0.657988 0.068 Uiso 1 1 calc R U . . .
C16 C 0.8708(4) 0.2938(4) 0.56296(15) 0.0601(11) Uani 1 1 d . . . . .
H16A H 0.785751 0.319782 0.561651 0.090 Uiso 1 1 calc R U . . .
H16B H 0.878374 0.241806 0.585120 0.090 Uiso 1 1 calc R U . . .
H16C H 0.892483 0.259832 0.537005 0.090 Uiso 1 1 calc R U . . .
C30 C 0.4165(4) 0.5845(4) 0.33002(12) 0.0538(9) Uani 1 1 d . . . . .
H30 H 0.395721 0.516709 0.340783 0.065 Uiso 1 1 calc R U . . .
C17 C 1.1934(4) 0.4581(5) 0.65609(14) 0.0680(13) Uani 1 1 d . . . . .
H17A H 1.261225 0.509577 0.655033 0.102 Uiso 1 1 calc R U . . .
H17B H 1.226952 0.386121 0.659218 0.102 Uiso 1 1 calc R U . . .
H17C H 1.139933 0.474574 0.679346 0.102 Uiso 1 1 calc R U . . .
C9 C 1.1223(3) 0.4957(5) 0.45270(12) 0.0599(10) Uani 1 1 d . . . . .
H9A H 1.081751 0.564123 0.447608 0.090 Uiso 1 1 calc R U . . .
H9B H 1.192550 0.487736 0.434143 0.090 Uiso 1 1 calc R U . . .
H9C H 1.151446 0.493264 0.480993 0.090 Uiso 1 1 calc R U . . .
C32 C 0.3779(5) 0.8278(4) 0.21138(14) 0.0673(12) Uani 1 1 d . . . . .
H32 H 0.463200 0.841849 0.214874 0.081 Uiso 1 1 calc R U . . .
C27 C 0.4727(4) 0.7863(4) 0.29783(13) 0.0574(10) Uani 1 1 d . . . . .
H27 H 0.492154 0.854908 0.287496 0.069 Uiso 1 1 calc R U . . .
C31 C 0.3150(4) 0.7674(4) 0.24086(13) 0.0520(9) Uani 1 1 d . . . . .
C7 C 0.7028(4) 0.2949(4) 0.47256(15) 0.0617(11) Uani 1 1 d . . . . .
H7A H 0.690746 0.341350 0.496264 0.092 Uiso 1 1 calc R U . . .
H7B H 0.691675 0.220514 0.480764 0.092 Uiso 1 1 calc R U . . .
H7C H 0.642615 0.313074 0.451396 0.092 Uiso 1 1 calc R U . . .
B1 B 0.8773(3) 0.4800(3) 0.50342(12) 0.0384(8) Uani 1 1 d . . . . .
C48 C 0.3721(5) 0.9721(4) 0.77013(14) 0.0667(12) Uani 1 1 d . . . . .
H48 H 0.447057 1.004891 0.762000 0.080 Uiso 1 1 calc R U . . .
C34 C 0.1901(6) 0.8491(5) 0.17135(17) 0.0788(16) Uani 1 1 d . . . . .
H34 H 0.148521 0.876184 0.148078 0.095 Uiso 1 1 calc R U . . .
C36 C 0.1880(4) 0.7483(4) 0.23508(15) 0.0623(11) Uani 1 1 d . . . . .
H36 H 0.143831 0.707317 0.254517 0.075 Uiso 1 1 calc R U . . .
C35 C 0.1257(5) 0.7900(5) 0.20041(17) 0.0728(15) Uani 1 1 d . . . . .
H35 H 0.040030 0.777680 0.197042 0.087 Uiso 1 1 calc R U . . .
C50 C 0.1992(5) 0.9685(5) 0.81704(15) 0.0773(15) Uani 1 1 d D U . . .
H50 H 0.160925 0.991974 0.841478 0.093 Uiso 0.807(15) 1 calc R U P A 1
H50A H 0.133812 1.006110 0.829762 0.093 Uiso 0.193(15) 1 calc R U P A 2
C33 C 0.3162(6) 0.8682(5) 0.17656(16) 0.0764(15) Uani 1 1 d . . . . .
H33 H 0.360374 0.908193 0.156790 0.092 Uiso 1 1 calc R U . . .
C49 C 0.3063(5) 1.0136(5) 0.80382(14) 0.0718(13) Uani 1 1 d . . . . .
H49 H 0.337528 1.074350 0.817589 0.086 Uiso 1 1 calc R U . . .
C8 C 1.0380(6) 0.1454(5) 0.38114(17) 0.0864(17) Uani 1 1 d . . . . .
H8A H 1.079336 0.090737 0.397525 0.130 Uiso 1 1 calc R U . . .
H8B H 1.096190 0.174649 0.361201 0.130 Uiso 1 1 calc R U . . .
H8C H 0.967863 0.113600 0.366784 0.130 Uiso 1 1 calc R U . . .
C52 C 0.2121(7) 0.8455(8) 0.7602(2) 0.078(2) Uani 0.807(15) 1 d D U P A 1
H52 H 0.175476 0.789754 0.744852 0.094 Uiso 0.807(15) 1 calc R U P A 1
C51 C 0.1478(8) 0.8877(8) 0.7940(3) 0.084(2) Uani 0.807(15) 1 d D U P A 1
H51 H 0.068905 0.860519 0.800969 0.101 Uiso 0.807(15) 1 calc R U P A 1
C52A C 0.257(3) 0.810(3) 0.7735(9) 0.081(4) Uani 0.193(15) 1 d D U P A 2
H52A H 0.248971 0.737036 0.766848 0.097 Uiso 0.193(15) 1 calc R U P A 2
C51A C 0.199(4) 0.856(2) 0.8090(11) 0.085(4) Uani 0.193(15) 1 d D U P A 2
H51A H 0.159490 0.810198 0.827895 0.101 Uiso 0.193(15) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C24 1.908(3) . ?
Se1 C38 1.911(4) . ?
N1 C19 1.441(4) . ?
N1 C37 1.449(4) . ?
N1 B1 1.433(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.386(5) . ?
C20 C21 1.379(5) . ?
C10 C11 1.412(5) . ?
C10 C15 1.404(5) . ?
C10 B1 1.599(5) . ?
C19 C24 1.388(5) . ?
C24 C23 1.390(5) . ?
C1 C2 1.412(5) . ?
C1 C6 1.416(5) . ?
C1 B1 1.605(5) . ?
C11 C18 1.498(5) . ?
C11 C12 1.396(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(5) . ?
C37 C38 1.405(5) . ?
C37 C54 1.378(5) . ?
C22 C23 1.392(5) . ?
C22 C25 1.489(5) . ?
C38 C39 1.387(5) . ?
C23 H23 0.9300 . ?
C15 C14 1.395(5) . ?
C15 C16 1.507(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C2 C3 1.390(6) . ?
C2 C9 1.516(6) . ?
C41 C40 1.490(5) . ?
C41 C42 1.382(6) . ?
C41 C46 1.381(6) . ?
C25 C26 1.382(6) . ?
C25 C30 1.389(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(6) . ?
C44 C43 1.393(6) . ?
C44 C45 1.381(7) . ?
C44 C47 1.485(6) . ?
C54 H54 0.9300 . ?
C54 C53 1.396(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(6) . ?
C43 H43 0.9300 . ?
C43 C42 1.386(5) . ?
C13 C14 1.382(6) . ?
C13 C17 1.512(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.397(6) . ?
C53 H53 0.9300 . ?
C53 C40 1.391(6) . ?
C6 C5 1.396(6) . ?
C6 C7 1.503(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.377(7) . ?
C28 C29 1.388(7) . ?
C28 C27 1.379(6) . ?
C28 C31 1.490(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(7) . ?
C14 H14 0.9300 . ?
C47 C48 1.369(7) . ?
C47 C52 1.376(8) . ?
C47 C52A 1.43(2) . ?
C42 H42 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.390(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(6) . ?
C4 C8 1.507(6) . ?
C46 H46 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C30 H30 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C31 1.377(7) . ?
C32 C33 1.388(7) . ?
C27 H27 0.9300 . ?
C31 C36 1.382(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C48 H48 0.9300 . ?
C48 C49 1.385(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.366(8) . ?
C34 C33 1.372(8) . ?
C36 H36 0.9300 . ?
C36 C35 1.393(7) . ?
C35 H35 0.9300 . ?
C50 H50 0.9300 . ?
C50 H50A 0.9300 . ?
C50 C49 1.336(7) . ?
C50 C51 1.353(9) . ?
C50 C51A 1.40(2) . ?
C33 H33 0.9300 . ?
C49 H49 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C51 1.385(8) . ?
C51 H51 0.9300 . ?
C52A H52A 0.9300 . ?
C52A C51A 1.41(2) . ?
C51A H51A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Se1 C38 92.89(15) . . ?
C19 N1 C37 113.3(3) . . ?
B1 N1 C19 121.1(3) . . ?
B1 N1 C37 125.7(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C21 C20 C19 121.0(3) . . ?
C11 C10 B1 123.1(3) . . ?
C15 C10 C11 117.5(3) . . ?
C15 C10 B1 119.3(3) . . ?
C20 C19 N1 119.9(3) . . ?
C20 C19 C24 118.2(3) . . ?
C24 C19 N1 121.8(3) . . ?
C19 C24 Se1 118.9(3) . . ?
C19 C24 C23 121.0(3) . . ?
C23 C24 Se1 120.0(2) . . ?
C2 C1 C6 116.6(3) . . ?
C2 C1 B1 121.9(3) . . ?
C6 C1 B1 120.9(3) . . ?
C10 C11 C18 123.8(3) . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 C18 116.5(3) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C38 C37 N1 119.6(3) . . ?
C54 C37 N1 123.5(3) . . ?
C54 C37 C38 116.9(3) . . ?
C21 C22 C25 121.0(3) . . ?
C23 C22 C21 117.9(3) . . ?
C23 C22 C25 120.9(3) . . ?
C37 C38 Se1 120.0(3) . . ?
C39 C38 Se1 119.0(3) . . ?
C39 C38 C37 121.0(4) . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C10 C15 C16 121.9(3) . . ?
C14 C15 C10 120.7(3) . . ?
C14 C15 C16 117.5(3) . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 C2 C9 122.2(3) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 C9 117.1(4) . . ?
C42 C41 C40 122.6(4) . . ?
C46 C41 C40 119.9(4) . . ?
C46 C41 C42 117.5(4) . . ?
C26 C25 C22 118.9(4) . . ?
C26 C25 C30 118.0(3) . . ?
C30 C25 C22 123.0(4) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 C11 122.8(3) . . ?
C13 C12 H12 118.6 . . ?
C43 C44 C47 122.5(4) . . ?
C45 C44 C43 116.5(4) . . ?
C45 C44 C47 121.0(4) . . ?
C37 C54 H54 119.2 . . ?
C37 C54 C53 121.7(3) . . ?
C53 C54 H54 119.2 . . ?
C38 C39 H39 119.0 . . ?
C40 C39 C38 121.9(4) . . ?
C40 C39 H39 119.0 . . ?
C44 C43 H43 119.0 . . ?
C42 C43 C44 122.0(4) . . ?
C42 C43 H43 119.0 . . ?
C12 C13 C14 117.5(3) . . ?
C12 C13 C17 122.6(4) . . ?
C14 C13 C17 119.9(4) . . ?
C44 C45 H45 119.2 . . ?
C44 C45 C46 121.5(4) . . ?
C46 C45 H45 119.2 . . ?
C54 C53 H53 119.4 . . ?
C40 C53 C54 121.2(4) . . ?
C40 C53 H53 119.4 . . ?
C1 C6 C7 124.2(4) . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 C7 116.0(4) . . ?
C39 C40 C41 120.5(3) . . ?
C39 C40 C53 117.2(3) . . ?
C53 C40 C41 122.2(4) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 C6 122.8(4) . . ?
C4 C5 H5 118.6 . . ?
C29 C28 C31 121.7(4) . . ?
C27 C28 C29 117.7(4) . . ?
C27 C28 C31 120.6(4) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.7(4) . . ?
C4 C3 H3 118.7 . . ?
C15 C14 H14 119.1 . . ?
C13 C14 C15 121.8(4) . . ?
C13 C14 H14 119.1 . . ?
C48 C47 C44 122.4(4) . . ?
C48 C47 C52 116.0(5) . . ?
C48 C47 C52A 113.6(12) . . ?
C52 C47 C44 121.2(5) . . ?
C52A C47 C44 117.6(13) . . ?
C41 C42 C43 121.1(4) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.2(4) . . ?
C27 C26 H26 119.4 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.3(4) . . ?
C30 C29 H29 119.3 . . ?
C5 C4 C8 121.7(5) . . ?
C3 C4 C5 117.2(4) . . ?
C3 C4 C8 121.0(5) . . ?
C41 C46 C45 121.3(4) . . ?
C41 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C25 C30 C29 120.6(4) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.2(5) . . ?
C33 C32 H32 119.4 . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C32 C31 C28 120.9(4) . . ?
C32 C31 C36 118.3(4) . . ?
C36 C31 C28 120.9(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 B1 C10 121.4(3) . . ?
N1 B1 C1 120.4(3) . . ?
C10 B1 C1 118.0(3) . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.0(5) . . ?
C49 C48 H48 119.5 . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.9(5) . . ?
C33 C34 H34 120.1 . . ?
C31 C36 H36 119.7 . . ?
C31 C36 C35 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C49 C50 H50 120.8 . . ?
C49 C50 H50A 124.8 . . ?
C49 C50 C51 118.4(5) . . ?
C49 C50 C51A 110.5(14) . . ?
C51 C50 H50 120.8 . . ?
C51A C50 H50A 124.7 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(5) . . ?
C34 C33 H33 120.1 . . ?
C48 C49 H49 119.1 . . ?
C50 C49 C48 121.7(5) . . ?
C50 C49 H49 119.1 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C47 C52 H52 119.0 . . ?
C47 C52 C51 121.9(6) . . ?
C51 C52 H52 119.0 . . ?
C50 C51 C52 120.3(6) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C47 C52A H52A 122.2 . . ?
C51A C52A C47 116(2) . . ?
C51A C52A H52A 122.2 . . ?
C50 C51A C52A 123(3) . . ?
C50 C51A H51A 118.6 . . ?
C52A C51A H51A 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C24 C23 C22 175.2(3) . . . . ?
Se1 C38 C39 C40 -179.9(3) . . . . ?
N1 C19 C24 Se1 0.8(5) . . . . ?
N1 C19 C24 C23 176.8(3) . . . . ?
N1 C37 C38 Se1 -1.5(5) . . . . ?
N1 C37 C38 C39 179.0(3) . . . . ?
N1 C37 C54 C53 -178.5(4) . . . . ?
C20 C19 C24 Se1 -176.3(3) . . . . ?
C20 C19 C24 C23 -0.3(6) . . . . ?
C20 C21 C22 C23 -1.2(6) . . . . ?
C20 C21 C22 C25 173.5(4) . . . . ?
C10 C11 C12 C13 -1.6(5) . . . . ?
C10 C15 C14 C13 -0.1(6) . . . . ?
C19 N1 C37 C38 50.6(4) . . . . ?
C19 N1 C37 C54 -127.7(4) . . . . ?
C19 N1 B1 C10 168.3(3) . . . . ?
C19 N1 B1 C1 -16.5(5) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C19 C24 C23 C22 -0.8(6) . . . . ?
C1 C2 C3 C4 -3.0(6) . . . . ?
C1 C6 C5 C4 -2.8(6) . . . . ?
C11 C10 C15 C14 1.6(5) . . . . ?
C11 C10 C15 C16 -178.3(3) . . . . ?
C11 C10 B1 N1 -79.0(4) . . . . ?
C11 C10 B1 C1 105.7(4) . . . . ?
C11 C12 C13 C14 3.1(5) . . . . ?
C11 C12 C13 C17 -175.7(4) . . . . ?
C21 C20 C19 N1 -176.5(3) . . . . ?
C21 C20 C19 C24 0.6(6) . . . . ?
C21 C22 C23 C24 1.5(6) . . . . ?
C21 C22 C25 C26 -45.0(5) . . . . ?
C21 C22 C25 C30 138.2(4) . . . . ?
C37 N1 C19 C20 126.2(3) . . . . ?
C37 N1 C19 C24 -50.8(5) . . . . ?
C37 N1 B1 C10 -11.1(5) . . . . ?
C37 N1 B1 C1 164.1(3) . . . . ?
C37 C38 C39 C40 -0.4(6) . . . . ?
C37 C54 C53 C40 -0.8(6) . . . . ?
C22 C25 C26 C27 -177.8(4) . . . . ?
C22 C25 C30 C29 178.2(4) . . . . ?
C38 C37 C54 C53 3.2(6) . . . . ?
C38 C39 C40 C41 -177.4(4) . . . . ?
C38 C39 C40 C53 2.8(6) . . . . ?
C23 C22 C25 C26 129.5(4) . . . . ?
C23 C22 C25 C30 -47.3(6) . . . . ?
C15 C10 C11 C18 179.8(3) . . . . ?
C15 C10 C11 C12 -0.8(5) . . . . ?
C15 C10 B1 N1 103.9(4) . . . . ?
C15 C10 B1 C1 -71.4(4) . . . . ?
C18 C11 C12 C13 177.9(3) . . . . ?
C2 C1 C6 C5 3.4(5) . . . . ?
C2 C1 C6 C7 -176.6(4) . . . . ?
C2 C1 B1 N1 125.0(4) . . . . ?
C2 C1 B1 C10 -59.7(4) . . . . ?
C2 C3 C4 C5 3.7(6) . . . . ?
C2 C3 C4 C8 -175.0(4) . . . . ?
C25 C22 C23 C24 -173.2(4) . . . . ?
C25 C26 C27 C28 -0.2(7) . . . . ?
C12 C13 C14 C15 -2.2(6) . . . . ?
C44 C43 C42 C41 1.3(6) . . . . ?
C44 C45 C46 C41 1.3(7) . . . . ?
C44 C47 C48 C49 178.9(4) . . . . ?
C44 C47 C52 C51 -179.3(7) . . . . ?
C44 C47 C52A C51A 177(2) . . . . ?
C54 C37 C38 Se1 176.9(3) . . . . ?
C54 C37 C38 C39 -2.6(6) . . . . ?
C54 C53 C40 C41 178.0(4) . . . . ?
C54 C53 C40 C39 -2.2(6) . . . . ?
C43 C44 C45 C46 -1.1(6) . . . . ?
C43 C44 C47 C48 -24.3(7) . . . . ?
C43 C44 C47 C52 148.9(7) . . . . ?
C43 C44 C47 C52A -174.4(19) . . . . ?
C45 C44 C43 C42 -0.2(6) . . . . ?
C45 C44 C47 C48 156.0(5) . . . . ?
C45 C44 C47 C52 -30.8(8) . . . . ?
C45 C44 C47 C52A 6(2) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
C6 C1 C2 C9 179.1(4) . . . . ?
C6 C1 B1 N1 -64.3(5) . . . . ?
C6 C1 B1 C10 111.1(4) . . . . ?
C6 C5 C4 C3 -0.7(6) . . . . ?
C6 C5 C4 C8 177.9(4) . . . . ?
C40 C41 C42 C43 179.7(4) . . . . ?
C40 C41 C46 C45 179.0(4) . . . . ?
C28 C29 C30 C25 -0.8(7) . . . . ?
C28 C31 C36 C35 178.8(4) . . . . ?
C47 C44 C43 C42 -179.9(4) . . . . ?
C47 C44 C45 C46 178.7(4) . . . . ?
C47 C48 C49 C50 0.9(8) . . . . ?
C47 C52 C51 C50 -0.4(14) . . . . ?
C47 C52A C51A C50 7(5) . . . . ?
C42 C41 C40 C39 -135.1(4) . . . . ?
C42 C41 C40 C53 44.7(6) . . . . ?
C42 C41 C46 C45 -0.2(6) . . . . ?
C26 C25 C30 C29 1.4(6) . . . . ?
C29 C28 C27 C26 0.8(6) . . . . ?
C29 C28 C31 C32 -142.9(5) . . . . ?
C29 C28 C31 C36 38.0(6) . . . . ?
C46 C41 C40 C39 45.6(6) . . . . ?
C46 C41 C40 C53 -134.5(4) . . . . ?
C46 C41 C42 C43 -1.0(6) . . . . ?
C16 C15 C14 C13 179.8(4) . . . . ?
C30 C25 C26 C27 -0.9(6) . . . . ?
C17 C13 C14 C15 176.6(4) . . . . ?
C9 C2 C3 C4 177.2(4) . . . . ?
C32 C31 C36 C35 -0.4(7) . . . . ?
C27 C28 C29 C30 -0.3(6) . . . . ?
C27 C28 C31 C32 37.6(6) . . . . ?
C27 C28 C31 C36 -141.5(5) . . . . ?
C31 C28 C29 C30 -179.8(4) . . . . ?
C31 C28 C27 C26 -179.7(4) . . . . ?
C31 C32 C33 C34 0.7(9) . . . . ?
C31 C36 C35 C34 1.0(8) . . . . ?
C7 C6 C5 C4 177.1(4) . . . . ?
B1 N1 C19 C20 -53.3(5) . . . . ?
B1 N1 C19 C24 129.7(4) . . . . ?
B1 N1 C37 C38 -129.9(4) . . . . ?
B1 N1 C37 C54 51.7(5) . . . . ?
B1 C10 C11 C18 2.7(5) . . . . ?
B1 C10 C11 C12 -177.9(3) . . . . ?
B1 C10 C15 C14 178.8(3) . . . . ?
B1 C10 C15 C16 -1.1(5) . . . . ?
B1 C1 C2 C3 170.5(3) . . . . ?
B1 C1 C2 C9 -9.7(5) . . . . ?
B1 C1 C6 C5 -167.9(3) . . . . ?
B1 C1 C6 C7 12.2(6) . . . . ?
C48 C47 C52 C51 -5.7(12) . . . . ?
C48 C47 C52A C51A 25(3) . . . . ?
C35 C34 C33 C32 -0.2(9) . . . . ?
C33 C32 C31 C28 -179.6(5) . . . . ?
C33 C32 C31 C36 -0.5(8) . . . . ?
C33 C34 C35 C36 -0.7(8) . . . . ?
C49 C50 C51 C52 6.9(13) . . . . ?
C49 C50 C51A C52A -34(4) . . . . ?
C52 C47 C48 C49 5.4(9) . . . . ?
C51 C50 C49 C48 -7.2(10) . . . . ?
C52A C47 C48 C49 -29.9(19) . . . . ?
C51A C50 C49 C48 30(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 2.087
_oxdiff_exptl_absorpt_empirical_full_min 0.586
####################################################################### 
# 
# 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_212_auto
_database_code_depnum_ccdc_archive 'CCDC 2488434'
loop_
_audit_author_name
_audit_author_address
'Weidong Zhang'
;Qinghai University
China
;
_audit_update_record             
;
2025-09-16 deposited with the CCDC.	2026-04-13 downloaded from the CCDC.
;
_audit_creation_date             2025-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H38 B N Se'
_chemical_formula_sum            'C42 H38 B N Se'
_chemical_formula_weight         646.50
_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'
B B 0.0090 0.0039 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   27.5084(7)
_cell_length_b                   15.1711(3)
_cell_length_c                   8.0954(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.828(2)
_cell_angle_gamma                90
_cell_volume                     3376.76(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12526
_cell_measurement_temperature    301.0(4)
_cell_measurement_theta_max      76.7910
_cell_measurement_theta_min      3.1960
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.115a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1202
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23779
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.141
_diffrn_reflns_theta_min         3.215
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  18.00   0.50    1.50    --  -48.33  26.00-135.00   94
  2  ω   -106.00 -43.00   0.50    1.50    --  -48.33 -26.00  61.00  126
  3  ω     -1.00  34.00   0.50    1.50    --   48.33 -26.00  61.00   70
  4  ω     41.00 119.00   0.50    1.50    --   48.33  26.00-135.00  156
  5  ω   -159.00-134.00   0.50    5.98    -- -103.00 -26.00  61.00   50
  6  ω     96.00 175.00   0.50    5.98    --  103.23  26.00-135.00  158
  7  ω    -22.00  20.00   0.50    1.50    --  -48.33  19.00  30.00   84
  8  ω    -33.00  14.00   0.50    1.50    --  -48.33  38.00   0.00   94
  9  ω    -57.00 -31.00   0.50    5.98    -- -103.00  57.00   0.00   52
 10  ω    -63.00 -37.00   0.50    5.98    -- -103.00  57.00-180.00   52
 11  ω    -62.00 -32.00   0.50    5.98    -- -103.00  57.00 -60.00   60
 12  ω   -102.00 -40.00   0.50    5.98    -- -103.00  77.00  30.00  124
 13  ω    -58.00 -33.00   0.50    5.98    -- -103.00  57.00  60.00   50
 14  ω    -62.00 -36.00   0.50    5.98    -- -103.00  57.00  30.00   52
 15  ω    -61.00 -35.00   0.50    5.98    -- -103.00  57.00 120.00   52
 16  ω    -61.00 -32.00   0.50    5.98    -- -103.00  57.00-150.00   58
 17  ω    -63.00 -35.00   0.50    5.98    -- -103.00  57.00 -30.00   56
 18  ω   -101.00 -31.00   0.50    5.98    -- -103.00  77.00 -30.00  140
 19  ω     31.00  78.00   0.50    5.98    --  103.23 -77.00  60.00   94
 20  ω     35.00  63.00   0.50    5.98    --  103.23 -57.00 120.00   56
 21  ω     31.00  69.00   0.50    5.98    --  103.23 -57.00  90.00   76
 22  ω     37.00  64.00   0.50    5.98    --  103.23 -57.00 150.00   54
 23  ω     31.00  69.00   0.50    5.98    --  103.23 -57.00   0.00   76
 24  ω     54.00 101.00   0.50    5.98    --  103.23 -99.00 -90.00   94
 25  ω     34.00  69.00   0.50    5.98    --  103.23 -57.00  60.00   70
 26  ω     51.00  78.00   0.50    5.98    --  103.23 -99.00-180.00   54
 27  ω     82.00 108.00   0.50    5.98    --  103.23 -77.00  60.00   52
 28  ω     80.00 105.00   0.50    5.98    --  103.23 -99.00 -30.00   50
;
_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      0.0193718000
_diffrn_orient_matrix_UB_12      -0.0280109000
_diffrn_orient_matrix_UB_13      -0.1685505000
_diffrn_orient_matrix_UB_21      0.0522713000
_diffrn_orient_matrix_UB_22      0.0204418000
_diffrn_orient_matrix_UB_23      0.0624026000
_diffrn_orient_matrix_UB_31      0.0055321000
_diffrn_orient_matrix_UB_32      -0.0954565000
_diffrn_orient_matrix_UB_33      0.0628865000
_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                5676
_reflns_number_total             6817
_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 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.115a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.00070(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6817
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.1048
_refine_ls_restrained_S_all      1.116
_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)+(0.1138P)²+13.4374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2709
_refine_ls_wR_factor_ref         0.2790
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C21(H21), C14(H14), C24(H24), C23(H23), C3(H3), C36(H36), C42(H42),
 C41(H41), C12(H12), C5(H5), C40(H40), C37(H37), C39(H39), C26(H26), C30(H30),
 C38(H38), C27(H27), C29(H29), C28(H28)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C),
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C)
;
_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
Se1 Se 0.22369(3) 0.27773(4) 0.30222(9) 0.0526(3) Uani 1 1 d . . . . .
N1 N 0.25768(17) 0.4727(3) 0.2821(5) 0.0391(10) Uani 1 1 d . . . . .
C31 C 0.2965(2) 0.4107(3) 0.2606(6) 0.0400(12) Uani 1 1 d . . . . .
C1 C 0.2093(2) 0.5956(4) 0.4360(7) 0.0445(13) Uani 1 1 d . . . . .
C32 C 0.2881(2) 0.3184(4) 0.2721(7) 0.0442(12) Uani 1 1 d . . . . .
C19 C 0.2147(2) 0.4548(4) 0.1782(6) 0.0402(12) Uani 1 1 d . . . . .
C33 C 0.3254(3) 0.2591(4) 0.2545(8) 0.0508(15) Uani 1 1 d . . . . .
H33 H 0.318825 0.199129 0.262488 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3075(2) 0.5334(4) 0.6717(7) 0.0502(14) Uani 1 1 d . . . . .
C20 C 0.1948(2) 0.3688(4) 0.1730(7) 0.0456(13) Uani 1 1 d . . . . .
C10 C 0.3059(2) 0.5647(4) 0.5077(7) 0.0453(13) Uani 1 1 d . . . . .
C2 C 0.2073(2) 0.6895(4) 0.4165(7) 0.0491(14) Uani 1 1 d . . . . .
C34 C 0.3726(2) 0.2859(4) 0.2252(8) 0.0493(14) Uani 1 1 d . . . . .
C6 C 0.1679(2) 0.5559(4) 0.5012(7) 0.0504(14) Uani 1 1 d . . . . .
C21 C 0.1525(2) 0.3534(4) 0.0776(8) 0.0498(14) Uani 1 1 d . . . . .
H21 H 0.139449 0.296923 0.072619 0.060 Uiso 1 1 calc R U . . .
C22 C 0.1296(2) 0.4213(5) -0.0100(7) 0.0518(14) Uani 1 1 d . . . . .
C35 C 0.4126(3) 0.2219(4) 0.2131(8) 0.0537(15) Uani 1 1 d . . . . .
C14 C 0.3843(3) 0.6328(5) 0.5679(9) 0.0616(17) Uani 1 1 d . . . . .
H14 H 0.410377 0.666006 0.532299 0.074 Uiso 1 1 calc R U . . .
C15 C 0.3461(2) 0.6153(4) 0.4557(8) 0.0523(15) Uani 1 1 d . . . . .
C24 C 0.1931(2) 0.5203(4) 0.0867(7) 0.0500(14) Uani 1 1 d . . . . .
H24 H 0.206894 0.576211 0.087119 0.060 Uiso 1 1 calc R U . . .
C23 C 0.1508(3) 0.5047(4) -0.0071(8) 0.0525(15) Uani 1 1 d . . . . .
H23 H 0.136480 0.550266 -0.068267 0.063 Uiso 1 1 calc R U . . .
C3 C 0.1671(3) 0.7377(5) 0.4649(9) 0.064(2) Uani 1 1 d . . . . .
H3 H 0.166308 0.798262 0.447112 0.076 Uiso 1 1 calc R U . . .
C36 C 0.4059(3) 0.1418(5) 0.1330(10) 0.0641(18) Uani 1 1 d . . . . .
H36 H 0.375247 0.127138 0.089397 0.077 Uiso 1 1 calc R U . . .
C9 C 0.2473(3) 0.7417(5) 0.3407(10) 0.067(2) Uani 1 1 d . . . . .
H9A H 0.274457 0.745715 0.417672 0.100 Uiso 1 1 calc R U . . .
H9B H 0.235672 0.799810 0.314110 0.100 Uiso 1 1 calc R U . . .
H9C H 0.257245 0.712857 0.241761 0.100 Uiso 1 1 calc R U . . .
C42 C 0.3430(2) 0.4358(4) 0.2206(8) 0.0480(14) Uani 1 1 d . . . . .
H42 H 0.349270 0.495276 0.203360 0.058 Uiso 1 1 calc R U . . .
C41 C 0.3805(2) 0.3761(4) 0.2053(9) 0.0543(15) Uani 1 1 d . . . . .
H41 H 0.411420 0.396328 0.181350 0.065 Uiso 1 1 calc R U . . .
C4 C 0.1278(3) 0.6970(5) 0.5398(9) 0.0622(19) Uani 1 1 d . . . . .
C13 C 0.3855(3) 0.6033(5) 0.7286(10) 0.070(2) Uani 1 1 d . . . . .
C25 C 0.0845(3) 0.4056(5) -0.1143(8) 0.0616(18) Uani 1 1 d . . . . .
C7 C 0.1617(3) 0.4580(5) 0.5203(9) 0.0652(19) Uani 1 1 d . . . . .
H7A H 0.135038 0.438280 0.450142 0.098 Uiso 1 1 calc R U . . .
H7B H 0.155035 0.444529 0.633281 0.098 Uiso 1 1 calc R U . . .
H7C H 0.190937 0.428550 0.489743 0.098 Uiso 1 1 calc R U . . .
B1 B 0.2580(3) 0.5440(4) 0.3966(7) 0.0413(14) Uani 1 1 d . . . . .
C16 C 0.3508(3) 0.6520(5) 0.2838(9) 0.0629(18) Uani 1 1 d . . . . .
H16A H 0.325389 0.628497 0.212720 0.094 Uiso 1 1 calc R U . . .
H16B H 0.381845 0.635848 0.242202 0.094 Uiso 1 1 calc R U . . .
H16C H 0.348168 0.715099 0.287128 0.094 Uiso 1 1 calc R U . . .
C12 C 0.3467(3) 0.5546(5) 0.7778(8) 0.066(2) Uani 1 1 d . . . . .
H12 H 0.346367 0.534929 0.886564 0.079 Uiso 1 1 calc R U . . .
C5 C 0.1290(3) 0.6064(6) 0.5528(9) 0.0629(18) Uani 1 1 d . . . . .
H5 H 0.102604 0.577753 0.598069 0.075 Uiso 1 1 calc R U . . .
C40 C 0.4588(3) 0.2394(6) 0.2811(11) 0.072(2) Uani 1 1 d . . . . .
H40 H 0.464198 0.292360 0.336605 0.086 Uiso 1 1 calc R U . . .
C18 C 0.2672(3) 0.4776(5) 0.7360(9) 0.068(2) Uani 1 1 d . . . . .
H18A H 0.240024 0.514439 0.760824 0.102 Uiso 1 1 calc R U . . .
H18B H 0.278443 0.447712 0.834537 0.102 Uiso 1 1 calc R U . . .
H18C H 0.257429 0.435026 0.653818 0.102 Uiso 1 1 calc R U . . .
C37 C 0.4441(4) 0.0832(5) 0.1171(12) 0.080(2) Uani 1 1 d . . . . .
H37 H 0.439228 0.030649 0.059782 0.096 Uiso 1 1 calc R U . . .
C39 C 0.4965(3) 0.1806(7) 0.2685(13) 0.086(3) Uani 1 1 d . . . . .
H39 H 0.526835 0.193750 0.316011 0.104 Uiso 1 1 calc R U . . .
C8 C 0.0857(3) 0.7518(7) 0.5969(12) 0.088(3) Uani 1 1 d . . . . .
H8A H 0.097011 0.791700 0.681810 0.133 Uiso 1 1 calc R U . . .
H8B H 0.061248 0.713825 0.639864 0.133 Uiso 1 1 calc R U . . .
H8C H 0.072178 0.784795 0.505279 0.133 Uiso 1 1 calc R U . . .
C26 C 0.0762(3) 0.3252(7) -0.1933(11) 0.081(3) Uani 1 1 d . . . . .
H26 H 0.098290 0.279389 -0.177923 0.098 Uiso 1 1 calc R U . . .
C30 C 0.0499(3) 0.4727(7) -0.1367(11) 0.081(2) Uani 1 1 d . . . . .
H30 H 0.053951 0.525876 -0.080869 0.097 Uiso 1 1 calc R U . . .
C38 C 0.4894(4) 0.1025(6) 0.1860(14) 0.087(3) Uani 1 1 d . . . . .
H38 H 0.514922 0.062889 0.176421 0.104 Uiso 1 1 calc R U . . .
C27 C 0.0353(4) 0.3129(10) -0.2943(13) 0.106(4) Uani 1 1 d . . . . .
H27 H 0.030070 0.258949 -0.346410 0.128 Uiso 1 1 calc R U . . .
C29 C 0.0095(4) 0.4601(8) -0.2420(15) 0.102(3) Uani 1 1 d . . . . .
H29 H -0.012603 0.505641 -0.260999 0.123 Uiso 1 1 calc R U . . .
C17 C 0.4284(4) 0.6218(8) 0.8456(14) 0.106(4) Uani 1 1 d . . . . .
H17A H 0.455295 0.642529 0.783766 0.159 Uiso 1 1 calc R U . . .
H17B H 0.437486 0.568714 0.903105 0.159 Uiso 1 1 calc R U . . .
H17C H 0.419478 0.665997 0.923997 0.159 Uiso 1 1 calc R U . . .
C28 C 0.0027(4) 0.3797(10) -0.3176(15) 0.112(4) Uani 1 1 d . . . . .
H28 H -0.024716 0.370679 -0.385787 0.134 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C32 1.899(6) . ?
Se1 C20 1.893(6) . ?
N1 C31 1.438(7) . ?
N1 C19 1.454(7) . ?
N1 B1 1.424(7) . ?
C31 C32 1.424(8) . ?
C31 C42 1.382(8) . ?
C1 C2 1.434(8) . ?
C1 C6 1.406(9) . ?
C1 B1 1.593(9) . ?
C32 C33 1.376(9) . ?
C19 C20 1.414(8) . ?
C19 C24 1.364(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(10) . ?
C11 C10 1.410(8) . ?
C11 C12 1.394(10) . ?
C11 C18 1.501(10) . ?
C20 C21 1.396(9) . ?
C10 C15 1.420(9) . ?
C10 B1 1.603(9) . ?
C2 C3 1.394(10) . ?
C2 C9 1.501(11) . ?
C34 C35 1.473(9) . ?
C34 C41 1.396(9) . ?
C6 C7 1.504(10) . ?
C6 C5 1.392(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(9) . ?
C22 C23 1.393(9) . ?
C22 C25 1.496(9) . ?
C35 C36 1.388(10) . ?
C35 C40 1.392(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(9) . ?
C14 C13 1.375(11) . ?
C15 C16 1.508(10) . ?
C24 H24 0.9300 . ?
C24 C23 1.390(9) . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.400(12) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(11) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C42 H42 0.9300 . ?
C42 C41 1.381(9) . ?
C41 H41 0.9300 . ?
C4 C5 1.379(11) . ?
C4 C8 1.509(10) . ?
C13 C12 1.368(12) . ?
C13 C17 1.515(11) . ?
C25 C26 1.393(11) . ?
C25 C30 1.401(12) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.375(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.380(13) . ?
C39 H39 0.9300 . ?
C39 C38 1.370(14) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C27 1.381(13) . ?
C30 H30 0.9300 . ?
C30 C29 1.392(12) . ?
C38 H38 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.363(18) . ?
C29 H29 0.9300 . ?
C29 C28 1.376(17) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 Se1 C32 93.9(3) . . ?
C31 N1 C19 113.6(4) . . ?
B1 N1 C31 125.9(5) . . ?
B1 N1 C19 120.4(5) . . ?
C32 C31 N1 120.8(5) . . ?
C42 C31 N1 123.0(5) . . ?
C42 C31 C32 116.1(5) . . ?
C2 C1 B1 119.6(6) . . ?
C6 C1 C2 116.1(6) . . ?
C6 C1 B1 124.1(5) . . ?
C31 C32 Se1 118.9(4) . . ?
C33 C32 Se1 120.2(4) . . ?
C33 C32 C31 120.9(6) . . ?
C20 C19 N1 119.7(5) . . ?
C24 C19 N1 120.7(5) . . ?
C24 C19 C20 119.6(6) . . ?
C32 C33 H33 119.0 . . ?
C32 C33 C34 122.1(6) . . ?
C34 C33 H33 119.0 . . ?
C10 C11 C18 121.0(6) . . ?
C12 C11 C10 120.2(7) . . ?
C12 C11 C18 118.8(6) . . ?
C19 C20 Se1 120.1(5) . . ?
C21 C20 Se1 120.7(4) . . ?
C21 C20 C19 119.0(6) . . ?
C11 C10 C15 117.4(6) . . ?
C11 C10 B1 117.6(6) . . ?
C15 C10 B1 125.0(5) . . ?
C1 C2 C9 122.9(6) . . ?
C3 C2 C1 121.1(7) . . ?
C3 C2 C9 115.9(6) . . ?
C33 C34 C35 121.5(6) . . ?
C33 C34 C41 117.2(6) . . ?
C41 C34 C35 121.3(6) . . ?
C1 C6 C7 123.9(6) . . ?
C5 C6 C1 121.1(6) . . ?
C5 C6 C7 114.9(6) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(6) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 118.8(6) . . ?
C21 C22 C25 121.6(6) . . ?
C23 C22 C25 119.5(6) . . ?
C36 C35 C34 121.3(7) . . ?
C36 C35 C40 117.3(7) . . ?
C40 C35 C34 121.4(6) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C13 C14 C15 123.4(7) . . ?
C10 C15 C16 124.3(6) . . ?
C14 C15 C10 119.2(6) . . ?
C14 C15 C16 116.5(6) . . ?
C19 C24 H24 119.4 . . ?
C19 C24 C23 121.1(6) . . ?
C23 C24 H24 119.4 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(6) . . ?
C24 C23 H23 119.8 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(7) . . ?
C4 C3 H3 119.3 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(8) . . ?
C37 C36 H36 119.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C31 C42 H42 118.7 . . ?
C41 C42 C31 122.7(5) . . ?
C41 C42 H42 118.7 . . ?
C34 C41 H41 119.6 . . ?
C42 C41 C34 120.9(6) . . ?
C42 C41 H41 119.6 . . ?
C3 C4 C8 120.0(8) . . ?
C5 C4 C3 117.1(7) . . ?
C5 C4 C8 122.9(9) . . ?
C14 C13 C17 121.7(9) . . ?
C12 C13 C14 117.1(6) . . ?
C12 C13 C17 121.2(9) . . ?
C26 C25 C22 121.3(8) . . ?
C26 C25 C30 118.3(8) . . ?
C30 C25 C22 120.3(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 B1 C1 121.1(5) . . ?
N1 B1 C10 120.1(5) . . ?
C1 B1 C10 118.3(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C12 H12 118.6 . . ?
C13 C12 C11 122.7(7) . . ?
C13 C12 H12 118.6 . . ?
C6 C5 H5 118.6 . . ?
C4 C5 C6 122.8(7) . . ?
C4 C5 H5 118.6 . . ?
C35 C40 H40 119.1 . . ?
C39 C40 C35 121.8(8) . . ?
C39 C40 H40 119.1 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.3(8) . . ?
C38 C37 H37 119.9 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.1(9) . . ?
C38 C39 H39 120.0 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.7(11) . . ?
C27 C26 H26 119.7 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(10) . . ?
C29 C30 H30 119.8 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(8) . . ?
C39 C38 H38 120.2 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(11) . . ?
C28 C27 H27 120.0 . . ?
C30 C29 H29 120.4 . . ?
C28 C29 C30 119.3(11) . . ?
C28 C29 H29 120.4 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C27 C28 C29 121.2(10) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C32 C33 C34 177.2(5) . . . . ?
Se1 C20 C21 C22 176.2(5) . . . . ?
N1 C31 C32 Se1 4.0(7) . . . . ?
N1 C31 C32 C33 -178.8(5) . . . . ?
N1 C31 C42 C41 177.9(6) . . . . ?
N1 C19 C20 Se1 0.6(7) . . . . ?
N1 C19 C20 C21 177.5(5) . . . . ?
N1 C19 C24 C23 -177.0(6) . . . . ?
C31 N1 C19 C20 49.4(7) . . . . ?
C31 N1 C19 C24 -131.2(6) . . . . ?
C31 N1 B1 C1 -167.0(5) . . . . ?
C31 N1 B1 C10 4.2(8) . . . . ?
C31 C32 C33 C34 0.1(10) . . . . ?
C31 C42 C41 C34 1.9(10) . . . . ?
C1 C2 C3 C4 2.3(10) . . . . ?
C1 C6 C5 C4 1.8(10) . . . . ?
C32 Se1 C20 C19 -36.8(5) . . . . ?
C32 Se1 C20 C21 146.3(5) . . . . ?
C32 C31 C42 C41 -5.0(9) . . . . ?
C32 C33 C34 C35 177.6(6) . . . . ?
C32 C33 C34 C41 -3.3(10) . . . . ?
C19 N1 C31 C32 -52.2(7) . . . . ?
C19 N1 C31 C42 124.8(6) . . . . ?
C19 N1 B1 C1 10.3(8) . . . . ?
C19 N1 B1 C10 -178.6(5) . . . . ?
C19 C20 C21 C22 -0.7(9) . . . . ?
C19 C24 C23 C22 -0.3(10) . . . . ?
C33 C34 C35 C36 39.7(10) . . . . ?
C33 C34 C35 C40 -140.5(8) . . . . ?
C33 C34 C41 C42 2.4(10) . . . . ?
C11 C10 C15 C14 -1.0(9) . . . . ?
C11 C10 C15 C16 178.5(6) . . . . ?
C11 C10 B1 N1 -99.4(7) . . . . ?
C11 C10 B1 C1 72.0(7) . . . . ?
C20 Se1 C32 C31 34.3(5) . . . . ?
C20 Se1 C32 C33 -142.8(5) . . . . ?
C20 C19 C24 C23 2.4(9) . . . . ?
C20 C21 C22 C23 2.8(9) . . . . ?
C20 C21 C22 C25 179.3(6) . . . . ?
C10 C11 C12 C13 -2.2(11) . . . . ?
C2 C1 C6 C7 175.8(6) . . . . ?
C2 C1 C6 C5 -4.0(8) . . . . ?
C2 C1 B1 N1 -125.1(6) . . . . ?
C2 C1 B1 C10 63.6(7) . . . . ?
C2 C3 C4 C5 -4.6(10) . . . . ?
C2 C3 C4 C8 177.5(6) . . . . ?
C34 C35 C36 C37 177.7(7) . . . . ?
C34 C35 C40 C39 -179.1(8) . . . . ?
C6 C1 C2 C3 2.0(8) . . . . ?
C6 C1 C2 C9 -176.7(6) . . . . ?
C6 C1 B1 N1 59.6(8) . . . . ?
C6 C1 B1 C10 -111.7(6) . . . . ?
C21 C22 C23 C24 -2.3(10) . . . . ?
C21 C22 C25 C26 -31.3(10) . . . . ?
C21 C22 C25 C30 149.7(7) . . . . ?
C22 C25 C26 C27 -177.5(8) . . . . ?
C22 C25 C30 C29 175.9(8) . . . . ?
C35 C34 C41 C42 -178.5(6) . . . . ?
C35 C36 C37 C38 2.2(13) . . . . ?
C35 C40 C39 C38 0.6(15) . . . . ?
C14 C13 C12 C11 1.2(12) . . . . ?
C15 C10 B1 N1 83.4(7) . . . . ?
C15 C10 B1 C1 -105.2(7) . . . . ?
C15 C14 C13 C12 -0.1(12) . . . . ?
C15 C14 C13 C17 178.5(8) . . . . ?
C24 C19 C20 Se1 -178.8(5) . . . . ?
C24 C19 C20 C21 -1.9(9) . . . . ?
C23 C22 C25 C26 145.2(8) . . . . ?
C23 C22 C25 C30 -33.9(10) . . . . ?
C3 C4 C5 C6 2.6(10) . . . . ?
C36 C35 C40 C39 0.8(13) . . . . ?
C36 C37 C38 C39 -0.8(15) . . . . ?
C9 C2 C3 C4 -178.9(6) . . . . ?
C42 C31 C32 Se1 -173.1(4) . . . . ?
C42 C31 C32 C33 4.0(9) . . . . ?
C41 C34 C35 C36 -139.4(7) . . . . ?
C41 C34 C35 C40 40.5(10) . . . . ?
C13 C14 C15 C10 0.0(11) . . . . ?
C13 C14 C15 C16 -179.5(7) . . . . ?
C25 C22 C23 C24 -178.9(6) . . . . ?
C25 C26 C27 C28 0.0(16) . . . . ?
C25 C30 C29 C28 3.2(16) . . . . ?
C7 C6 C5 C4 -178.0(7) . . . . ?
B1 N1 C31 C32 125.3(6) . . . . ?
B1 N1 C31 C42 -57.8(8) . . . . ?
B1 N1 C19 C20 -128.2(6) . . . . ?
B1 N1 C19 C24 51.2(8) . . . . ?
B1 C1 C2 C3 -173.7(5) . . . . ?
B1 C1 C2 C9 7.5(9) . . . . ?
B1 C1 C6 C7 -8.7(9) . . . . ?
B1 C1 C6 C5 171.5(6) . . . . ?
B1 C10 C15 C14 176.3(6) . . . . ?
B1 C10 C15 C16 -4.2(10) . . . . ?
C12 C11 C10 C15 2.0(9) . . . . ?
C12 C11 C10 B1 -175.4(6) . . . . ?
C40 C35 C36 C37 -2.1(12) . . . . ?
C40 C39 C38 C37 -0.6(16) . . . . ?
C18 C11 C10 C15 -178.5(6) . . . . ?
C18 C11 C10 B1 4.0(9) . . . . ?
C18 C11 C12 C13 178.3(7) . . . . ?
C8 C4 C5 C6 -179.6(7) . . . . ?
C26 C25 C30 C29 -3.1(13) . . . . ?
C26 C27 C28 C29 0.0(19) . . . . ?
C30 C25 C26 C27 1.5(13) . . . . ?
C30 C29 C28 C27 -1.6(19) . . . . ?
C17 C13 C12 C11 -177.4(8) . . . . ?

_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 3.909
_oxdiff_exptl_absorpt_empirical_full_min 0.443
