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

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

data_jm2407016
_database_code_depnum_ccdc_archive 'CCDC 2374251'
loop_
_audit_author_name
_audit_author_address
'Hai-Lei Cui'
;Chongqing University of Arts and Sciences
China
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-07-29
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H29 Cl N2 O Se2'
_chemical_formula_sum            'C35 H29 Cl N2 O Se2'
_chemical_formula_weight         686.97
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O  N Se Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.36591(11)
_cell_length_b                   16.76936(19)
_cell_length_c                   21.6439(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3762.36(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16017
_cell_measurement_temperature    200.03(10)
_cell_measurement_theta_max      72.9960
_cell_measurement_theta_min      3.3400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24632
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.382
_diffrn_reflns_theta_min         4.085
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.03(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 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  52.00   0.50    0.43    --   99.00 -45.00-180.00   50
  2  ω     48.00  73.00   0.50    0.43    --   99.00 -61.00-180.00   50
  3  ω     27.00  52.00   0.50    0.43    --   99.00 -45.00-120.00   50
  4  ω     27.00  52.00   0.50    0.43    --   99.00 -45.00-150.00   50
  5  ω     27.00  52.00   0.50    0.43    --   99.00 -45.00 -30.00   50
  6  ω     27.00  53.00   0.50    0.43    --   99.00 -45.00  30.00   52
  7  ω     28.00  53.00   0.50    0.43    --   99.00 -45.00 120.00   50
  8  ω     26.00  52.00   0.50    0.43    --   99.00 -61.00 150.00   52
  9  ω    -22.00  44.00   0.50    0.11    --   45.87 -37.00 120.00  132
 10  ω    -24.00  73.00   0.50    0.11    --   45.87 -88.00 105.00  194
 11  ω     52.00  87.00   0.50    0.43    --   99.00 -88.00 105.00   70
 12  ω     93.00 126.00   0.50    0.43    --   99.00 -88.00 105.00   66
 13  ω    102.00 133.00   0.50    0.43    --   99.00  53.00 112.00   62
 14  ω     80.00 123.00   0.50    0.43    --   99.00 125.00   0.00   86
 15  ω    142.00 169.00   0.50    0.43    --   99.00 125.00   0.00   54
 16  ω     85.00 156.00   0.50    0.43    --   99.00  83.00 -30.00  142
 17  ω     86.00 151.00   0.50    0.43    --   99.00  45.00 -60.00  130
 18  ω     85.00 168.00   0.50    0.43    --   99.00  88.00-137.00  166
 19  ω    -22.00  18.00   0.50    0.11    --  -45.87  19.00 -60.00   80
 20  ω     -9.00  24.00   0.50    0.11    --  -45.87  19.00-120.00   66
 21  ω    -70.00 -28.00   0.50    0.43    --  -99.00  61.00 -60.00   84
 22  ω    -71.00 -43.00   0.50    0.43    --  -99.00  77.00  60.00   56
 23  ω    -70.00 -29.00   0.50    0.43    --  -99.00 125.00 -30.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0024109000
_diffrn_orient_matrix_UB_12      -0.0796908000
_diffrn_orient_matrix_UB_13      0.0354120000
_diffrn_orient_matrix_UB_21      -0.1303231000
_diffrn_orient_matrix_UB_22      0.0231809000
_diffrn_orient_matrix_UB_23      0.0291909000
_diffrn_orient_matrix_UB_31      -0.0714657000
_diffrn_orient_matrix_UB_32      -0.0394171000
_diffrn_orient_matrix_UB_33      -0.0543747000
_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         0.766
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                6744
_reflns_number_total             7343
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 2745 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      0.958
_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)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
  C30(H30), C31(H31), C33(H33)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.13329(5) 0.62129(2) 0.61083(2) 0.05627(12) Uani 1 1 d . . . . .
Se2 Se -0.06924(3) 0.21939(2) 0.51166(2) 0.03845(9) Uani 1 1 d . . . . .
Cl1 Cl 0.11591(19) 0.02473(9) 0.26225(7) 0.1006(5) Uani 1 1 d . . . . .
O39 O 0.2607(3) 0.40746(18) 0.30704(11) 0.0560(7) Uani 1 1 d . . . . .
N1 N 0.0887(3) 0.52152(19) 0.71479(12) 0.0439(7) Uani 1 1 d . . . . .
H1 H 0.119828 0.557481 0.738877 0.053 Uiso 1 1 calc R U . . .
N2 N 0.1001(2) 0.34966(15) 0.47846(10) 0.0308(5) Uani 1 1 d . . . . .
C1 C -0.0050(3) 0.4099(2) 0.68011(14) 0.0387(7) Uani 1 1 d . . . . .
C2 C -0.0622(4) 0.3346(2) 0.68625(17) 0.0500(9) Uani 1 1 d . . . . .
H2 H -0.092589 0.307384 0.651741 0.060 Uiso 1 1 calc R U . . .
C3 C -0.0725(5) 0.3014(3) 0.74445(17) 0.0576(10) Uani 1 1 d . . . . .
H3 H -0.107031 0.250518 0.748933 0.069 Uiso 1 1 calc R U . . .
C4 C -0.0313(5) 0.3438(3) 0.79722(18) 0.0605(11) Uani 1 1 d . . . . .
H4 H -0.041295 0.321143 0.836141 0.073 Uiso 1 1 calc R U . . .
C5 C 0.0227(4) 0.4172(3) 0.79195(15) 0.0496(9) Uani 1 1 d . . . . .
H5 H 0.050211 0.444706 0.826844 0.060 Uiso 1 1 calc R U . . .
C6 C 0.0363(3) 0.4505(2) 0.73346(15) 0.0414(8) Uani 1 1 d . . . . .
C7 C 0.0835(4) 0.5262(2) 0.65136(15) 0.0430(8) Uani 1 1 d . . . . .
C8 C 0.0256(3) 0.4584(2) 0.62809(14) 0.0376(7) Uani 1 1 d . . . . .
C9 C 0.0084(4) 0.4362(2) 0.56177(14) 0.0415(8) Uani 1 1 d . . . . .
H9A H 0.015186 0.483437 0.536130 0.050 Uiso 1 1 calc R U . . .
H9B H -0.076525 0.413223 0.555700 0.050 Uiso 1 1 calc R U . . .
C10 C 0.1107(3) 0.3765(2) 0.54314(12) 0.0342(7) Uani 1 1 d . . . . .
H10A H 0.194975 0.400326 0.549253 0.041 Uiso 1 1 calc R U . . .
H10B H 0.104699 0.330408 0.570063 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2920(4) 0.5904(3) 0.57121(17) 0.0504(9) Uani 1 1 d . . . . .
C12 C 0.3291(5) 0.6363(3) 0.52046(18) 0.0610(11) Uani 1 1 d . . . . .
H12 H 0.277640 0.678228 0.506899 0.073 Uiso 1 1 calc R U . . .
C13 C 0.4436(5) 0.6184(3) 0.4906(2) 0.0725(13) Uani 1 1 d . . . . .
H13 H 0.470333 0.649681 0.457542 0.087 Uiso 1 1 calc R U . . .
C14 C 0.5181(5) 0.5553(3) 0.5091(2) 0.0713(12) Uani 1 1 d . . . . .
H14 H 0.594037 0.543015 0.488347 0.086 Uiso 1 1 calc R U . . .
C15 C 0.4790(5) 0.5103(3) 0.5590(2) 0.0634(11) Uani 1 1 d . . . . .
H15 H 0.528853 0.467274 0.571804 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3665(4) 0.5284(3) 0.59004(18) 0.0540(9) Uani 1 1 d . . . . .
H16 H 0.341670 0.498033 0.623982 0.065 Uiso 1 1 calc R U . . .
C17 C 0.2312(4) 0.4606(2) 0.43566(15) 0.0429(8) Uani 1 1 d . . . . .
H17A H 0.319533 0.448332 0.444923 0.064 Uiso 1 1 calc R U . . .
H17B H 0.195251 0.492053 0.468499 0.064 Uiso 1 1 calc R U . . .
H17C H 0.226885 0.490078 0.397688 0.064 Uiso 1 1 calc R U . . .
C18 C 0.1564(3) 0.3852(2) 0.42927(13) 0.0336(7) Uani 1 1 d . . . . .
C19 C 0.1255(3) 0.34182(19) 0.37663(12) 0.0323(6) Uani 1 1 d . . . . .
C20 C 0.0462(3) 0.27661(19) 0.39581(13) 0.0314(6) Uani 1 1 d . . . . .
C21 C 0.0335(3) 0.2821(2) 0.45870(12) 0.0319(6) Uani 1 1 d . . . . .
C22 C 0.0605(4) 0.1627(2) 0.55688(13) 0.0372(7) Uani 1 1 d . . . . .
C23 C 0.1786(3) 0.1408(2) 0.53081(15) 0.0410(8) Uani 1 1 d . . . . .
H23 H 0.198134 0.155061 0.490361 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2668(4) 0.0974(2) 0.56580(17) 0.0493(9) Uani 1 1 d . . . . .
H24 H 0.345878 0.083124 0.548802 0.059 Uiso 1 1 calc R U . . .
C25 C 0.2372(4) 0.0755(3) 0.62564(18) 0.0545(10) Uani 1 1 d . . . . .
H25 H 0.295707 0.045511 0.648503 0.065 Uiso 1 1 calc R U . . .
C26 C 0.1224(5) 0.0977(3) 0.65135(16) 0.0550(10) Uani 1 1 d . . . . .
H26 H 0.103927 0.083596 0.691962 0.066 Uiso 1 1 calc R U . . .
C27 C 0.0335(4) 0.1408(2) 0.61750(16) 0.0477(9) Uani 1 1 d . . . . .
H27 H -0.044715 0.155317 0.635331 0.057 Uiso 1 1 calc R U . . .
C28 C -0.0105(3) 0.2138(2) 0.35600(13) 0.0345(6) Uani 1 1 d . . . . .
C29 C -0.1406(4) 0.2148(3) 0.33978(15) 0.0458(8) Uani 1 1 d . . . . .
H29 H -0.195076 0.252832 0.356978 0.055 Uiso 1 1 calc R U . . .
C30 C -0.1892(4) 0.1600(3) 0.29859(18) 0.0579(11) Uani 1 1 d . . . . .
H30 H -0.275726 0.162450 0.287413 0.069 Uiso 1 1 calc R U . . .
C31 C -0.1117(5) 0.1018(3) 0.27373(17) 0.0629(13) Uani 1 1 d . . . . .
H31 H -0.144708 0.065031 0.245704 0.076 Uiso 1 1 calc R U . . .
C32 C 0.0153(5) 0.0991(3) 0.29117(18) 0.0575(11) Uani 1 1 d . . . . .
C33 C 0.0682(4) 0.1547(2) 0.33122(15) 0.0449(8) Uani 1 1 d . . . . .
H33 H 0.155260 0.152514 0.341413 0.054 Uiso 1 1 calc R U . . .
C34 C 0.1676(3) 0.3636(2) 0.31387(14) 0.0377(7) Uani 1 1 d . . . . .
C35 C 0.0957(4) 0.3346(3) 0.25879(15) 0.0530(10) Uani 1 1 d . . . . .
H35A H 0.123144 0.281378 0.248952 0.079 Uiso 1 1 calc R U . . .
H35B H 0.112541 0.369050 0.224329 0.079 Uiso 1 1 calc R U . . .
H35C H 0.004870 0.334458 0.267558 0.079 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 C7 1.892(4) . ?
Se1 C11 1.926(4) . ?
Se2 C21 1.885(3) . ?
Se2 C22 1.916(4) . ?
Cl1 C32 1.742(5) . ?
O39 C34 1.222(4) . ?
N1 H1 0.8600 . ?
N1 C6 1.370(5) . ?
N1 C7 1.376(4) . ?
N2 C10 1.474(3) . ?
N2 C18 1.353(4) . ?
N2 C21 1.393(4) . ?
C1 C2 1.402(5) . ?
C1 C6 1.407(5) . ?
C1 C8 1.425(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.412(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.356(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(5) . ?
C7 C8 1.380(5) . ?
C8 C9 1.494(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.512(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.395(6) . ?
C11 C16 1.358(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(7) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C18 1.489(5) . ?
C18 C19 1.389(4) . ?
C19 C20 1.429(4) . ?
C19 C34 1.473(4) . ?
C20 C21 1.371(4) . ?
C20 C28 1.482(4) . ?
C22 C23 1.397(5) . ?
C22 C27 1.391(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.365(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(5) . ?
C28 C33 1.391(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.375(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.374(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.371(7) . ?
C32 C33 1.386(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.488(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
C7 Se1 C11 102.26(17) . . ?
C21 Se2 C22 101.02(14) . . ?
C6 N1 H1 125.4 . . ?
C6 N1 C7 109.1(3) . . ?
C7 N1 H1 125.4 . . ?
C18 N2 C10 125.5(3) . . ?
C18 N2 C21 109.3(2) . . ?
C21 N2 C10 125.2(2) . . ?
C2 C1 C6 119.1(3) . . ?
C2 C1 C8 133.1(3) . . ?
C6 C1 C8 107.7(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.9(3) . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C1 107.4(3) . . ?
N1 C6 C5 131.1(3) . . ?
C5 C6 C1 121.4(4) . . ?
N1 C7 Se1 120.0(3) . . ?
N1 C7 C8 109.5(3) . . ?
C8 C7 Se1 130.0(3) . . ?
C1 C8 C9 126.2(3) . . ?
C7 C8 C1 106.2(3) . . ?
C7 C8 C9 127.4(3) . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C8 C9 C10 109.7(3) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
N2 C10 C9 113.8(3) . . ?
N2 C10 H10A 108.8 . . ?
N2 C10 H10B 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 Se1 115.9(4) . . ?
C16 C11 Se1 123.9(3) . . ?
C16 C11 C12 120.2(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 118.9(5) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.1(5) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 120.2(4) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
N2 C18 C17 121.7(3) . . ?
N2 C18 C19 108.4(3) . . ?
C19 C18 C17 129.9(3) . . ?
C18 C19 C20 107.2(2) . . ?
C18 C19 C34 123.9(3) . . ?
C20 C19 C34 128.9(3) . . ?
C19 C20 C28 127.1(3) . . ?
C21 C20 C19 107.0(3) . . ?
C21 C20 C28 126.0(3) . . ?
N2 C21 Se2 123.1(2) . . ?
C20 C21 Se2 128.3(2) . . ?
C20 C21 N2 108.2(3) . . ?
C23 C22 Se2 122.6(2) . . ?
C27 C22 Se2 118.1(3) . . ?
C27 C22 C23 119.2(3) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.5(3) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C22 C27 H27 119.9 . . ?
C26 C27 C22 120.3(4) . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C20 121.5(3) . . ?
C33 C28 C20 119.9(3) . . ?
C33 C28 C29 118.6(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.5(4) . . ?
C32 C31 H31 120.8 . . ?
C31 C32 Cl1 120.0(3) . . ?
C31 C32 C33 122.0(4) . . ?
C33 C32 Cl1 118.0(4) . . ?
C28 C33 H33 120.4 . . ?
C32 C33 C28 119.3(4) . . ?
C32 C33 H33 120.4 . . ?
O39 C34 C19 119.7(3) . . ?
O39 C34 C35 119.7(3) . . ?
C19 C34 C35 120.6(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 C7 C8 C1 -172.7(3) . . . . ?
Se1 C7 C8 C9 12.3(6) . . . . ?
Se1 C11 C12 C13 178.6(3) . . . . ?
Se1 C11 C16 C15 -180.0(3) . . . . ?
Se2 C22 C23 C24 -178.0(3) . . . . ?
Se2 C22 C27 C26 177.9(3) . . . . ?
Cl1 C32 C33 C28 -178.7(3) . . . . ?
N1 C7 C8 C1 -0.5(4) . . . . ?
N1 C7 C8 C9 -175.5(3) . . . . ?
N2 C18 C19 C20 -0.1(4) . . . . ?
N2 C18 C19 C34 178.7(3) . . . . ?
C1 C2 C3 C4 2.6(7) . . . . ?
C1 C8 C9 C10 -73.9(4) . . . . ?
C2 C1 C6 N1 179.7(3) . . . . ?
C2 C1 C6 C5 0.7(5) . . . . ?
C2 C1 C8 C7 -178.9(4) . . . . ?
C2 C1 C8 C9 -3.8(6) . . . . ?
C2 C3 C4 C5 -1.8(7) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C4 C5 C6 N1 -178.6(4) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
C6 N1 C7 Se1 174.0(3) . . . . ?
C6 N1 C7 C8 0.9(4) . . . . ?
C6 C1 C2 C3 -2.0(6) . . . . ?
C6 C1 C8 C7 -0.1(4) . . . . ?
C6 C1 C8 C9 175.0(3) . . . . ?
C7 N1 C6 C1 -1.0(4) . . . . ?
C7 N1 C6 C5 177.9(4) . . . . ?
C7 C8 C9 C10 100.2(4) . . . . ?
C8 C1 C2 C3 176.6(4) . . . . ?
C8 C1 C6 N1 0.7(4) . . . . ?
C8 C1 C6 C5 -178.3(3) . . . . ?
C8 C9 C10 N2 178.9(3) . . . . ?
C10 N2 C18 C17 -3.8(5) . . . . ?
C10 N2 C18 C19 179.1(3) . . . . ?
C10 N2 C21 Se2 6.5(4) . . . . ?
C10 N2 C21 C20 -179.6(3) . . . . ?
C11 Se1 C7 N1 110.0(3) . . . . ?
C11 Se1 C7 C8 -78.5(4) . . . . ?
C11 C12 C13 C14 1.9(7) . . . . ?
C12 C11 C16 C15 -0.2(6) . . . . ?
C12 C13 C14 C15 -1.3(7) . . . . ?
C13 C14 C15 C16 -0.1(7) . . . . ?
C14 C15 C16 C11 0.9(7) . . . . ?
C16 C11 C12 C13 -1.1(6) . . . . ?
C17 C18 C19 C20 -176.8(3) . . . . ?
C17 C18 C19 C34 1.9(6) . . . . ?
C18 N2 C10 C9 89.0(4) . . . . ?
C18 N2 C21 Se2 -175.3(2) . . . . ?
C18 N2 C21 C20 -1.4(3) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C18 C19 C20 C28 -179.9(3) . . . . ?
C18 C19 C34 O39 20.8(5) . . . . ?
C18 C19 C34 C35 -157.6(4) . . . . ?
C19 C20 C21 Se2 174.7(2) . . . . ?
C19 C20 C21 N2 1.3(3) . . . . ?
C19 C20 C28 C29 -103.6(4) . . . . ?
C19 C20 C28 C33 72.9(4) . . . . ?
C20 C19 C34 O39 -160.7(4) . . . . ?
C20 C19 C34 C35 20.9(6) . . . . ?
C20 C28 C29 C30 174.4(3) . . . . ?
C20 C28 C33 C32 -176.2(3) . . . . ?
C21 N2 C10 C9 -93.1(4) . . . . ?
C21 N2 C18 C17 178.0(3) . . . . ?
C21 N2 C18 C19 0.9(3) . . . . ?
C21 C20 C28 C29 77.4(4) . . . . ?
C21 C20 C28 C33 -106.1(4) . . . . ?
C22 Se2 C21 N2 -75.5(3) . . . . ?
C22 Se2 C21 C20 111.9(3) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
C23 C22 C27 C26 -0.2(5) . . . . ?
C23 C24 C25 C26 -1.4(6) . . . . ?
C24 C25 C26 C27 1.3(7) . . . . ?
C25 C26 C27 C22 -0.5(6) . . . . ?
C27 C22 C23 C24 0.1(5) . . . . ?
C28 C20 C21 Se2 -6.1(5) . . . . ?
C28 C20 C21 N2 -179.5(3) . . . . ?
C28 C29 C30 C31 1.8(6) . . . . ?
C29 C28 C33 C32 0.3(5) . . . . ?
C29 C30 C31 C32 0.4(6) . . . . ?
C30 C31 C32 Cl1 178.4(3) . . . . ?
C30 C31 C32 C33 -2.2(6) . . . . ?
C31 C32 C33 C28 1.9(6) . . . . ?
C33 C28 C29 C30 -2.1(5) . . . . ?
C34 C19 C20 C21 -179.4(3) . . . . ?
C34 C19 C20 C28 1.4(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.702 0.250 0.000 518.9 120.6 ?
2 0.292 0.750 0.500 518.9 121.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.608
_oxdiff_exptl_absorpt_empirical_full_min 0.772
####################################################################### 
# 
# 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_1207_5
_database_code_depnum_ccdc_archive 'CCDC 2411984'
loop_
_audit_author_name
_audit_author_address
'Hai-Lei Cui'
;Chongqing University of Arts and Sciences
China
;
_audit_update_record             
;
2024-12-20 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-12-20
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 N2 O2 Se'
_chemical_formula_sum            'C29 H26 N2 O2 Se'
_chemical_formula_weight         513.48
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   9.7120(3)
_cell_length_b                   9.7120(3)
_cell_length_c                   50.789(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4790.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4561
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      67.365
_cell_measurement_theta_min      3.481
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.719
_exptl_absorpt_coefficient_mu    2.351
_exptl_absorpt_correction_T_max  0.753056
_exptl_absorpt_correction_T_min  0.453975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1475 before and 0.1214 after correction.
 The Ratio of minimum to maximum transmission is 0.60.

Final HKLF 4 output contains 68473 reflections, Rint = 0.1490
 (19786 with I > 3sig(I), Rint = 0.0772)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4449
_diffrn_reflns_point_group_measured_fraction_full 0.506
_diffrn_reflns_point_group_measured_fraction_max 0.504
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.439
_diffrn_reflns_theta_min         3.481
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                3986
_reflns_number_total             4449
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.276
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.13(6)
_refine_ls_extinction_coef       0.00187(10)
_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   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         4449
_refine_ls_number_restraints     268
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0947
_refine_ls_restrained_S_all      1.079
_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)+(0.0923P)²+32.6904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2311
_refine_ls_wR_factor_ref         0.2391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 Se1, O1, O2, N1, H1, N2, C00X, C1, C2, H2, C3, H3, C4, H4, C5, H5, C6, C7, H7,
  C8, C9, H9A, H9B, C10, H10A, H10B, C11, H11A, H11B, H11C, C12, C13, C14, C15,
 C16, C17, H17, C18, H18, C19, H19, C20, H20, C21, H21, C22, C23, H23, C24, H24,
  C25, H25, C26, H26, C27, H27, C28, H28A, H28B, H28C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C37(H37A,H37B), C38(H38A,H38B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), N3(H3A),
 C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C28(H28A,H28B,H28C), C39(H39A,H39B,H39C), C57(H57A,H57B,
 H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.07802(9) 0.15653(9) 0.48709(2) 0.0518(2) Uani 1 1 d . . . . .
O1 O 0.3852(6) 0.3663(6) 0.57956(13) 0.0559(12) Uani 1 1 d . . . . .
O2 O 0.3759(6) 0.5854(6) 0.56560(13) 0.0548(10) Uani 1 1 d . . . . .
N1 N 0.2590(8) 0.5803(7) 0.38382(16) 0.0539(9) Uani 1 1 d . . . . .
H1 H 0.285164 0.638255 0.371474 0.065 Uiso 1 1 calc R U . . .
N2 N 0.2142(7) 0.4163(7) 0.49598(14) 0.0484(9) Uani 1 1 d . . . . .
C00X C 0.1783(7) 0.2887(8) 0.50651(17) 0.0446(10) Uani 1 1 d . . . . .
C1 C 0.1423(8) 0.4203(9) 0.40655(18) 0.0493(8) Uani 1 1 d . . . . .
C2 C 0.0396(8) 0.3234(8) 0.4097(2) 0.0525(10) Uani 1 1 d . . . . .
H2 H 0.033945 0.271533 0.425500 0.063 Uiso 1 1 calc R U . . .
C3 C -0.0566(9) 0.3017(10) 0.3894(2) 0.0605(12) Uani 1 1 d . . . . .
H3 H -0.126127 0.233573 0.391284 0.073 Uiso 1 1 calc R U . . .
C4 C -0.0489(10) 0.3826(10) 0.3661(2) 0.0644(10) Uani 1 1 d . . . . .
H4 H -0.116083 0.369536 0.352787 0.077 Uiso 1 1 calc R U . . .
C5 C 0.0502(10) 0.4766(9) 0.3625(2) 0.0573(10) Uani 1 1 d . . . . .
H5 H 0.056042 0.528086 0.346594 0.069 Uiso 1 1 calc R U . . .
C6 C 0.1420(10) 0.4955(8) 0.38232(18) 0.0523(9) Uani 1 1 d . . . . .
C7 C 0.3264(10) 0.5603(9) 0.40703(19) 0.0588(11) Uani 1 1 d . . . . .
H7 H 0.409573 0.604362 0.412102 0.071 Uiso 1 1 calc R U . . .
C8 C 0.2541(9) 0.4649(9) 0.42215(19) 0.0516(9) Uani 1 1 d . . . . .
C9 C 0.2957(9) 0.4156(10) 0.44922(18) 0.0528(14) Uani 1 1 d . . . . .
H9A H 0.386676 0.454046 0.454017 0.063 Uiso 1 1 calc R U . . .
H9B H 0.302396 0.313856 0.449400 0.063 Uiso 1 1 calc R U . . .
C10 C 0.1870(9) 0.4632(9) 0.46883(17) 0.0512(14) Uani 1 1 d . . . . .
H10A H 0.182963 0.565070 0.468631 0.061 Uiso 1 1 calc R U . . .
H10B H 0.095991 0.428170 0.463176 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3426(9) 0.6317(9) 0.5085(2) 0.056(2) Uani 1 1 d . . . . .
H11A H 0.388544 0.627310 0.491342 0.085 Uiso 1 1 calc R U . . .
H11B H 0.409881 0.656379 0.522088 0.085 Uiso 1 1 calc R U . . .
H11C H 0.269678 0.701372 0.507944 0.085 Uiso 1 1 calc R U . . .
C12 C 0.2808(8) 0.4937(8) 0.51484(18) 0.0476(10) Uani 1 1 d . . . . .
C13 C 0.2840(8) 0.4143(8) 0.53763(18) 0.0475(9) Uani 1 1 d . . . . .
C14 C 0.3530(9) 0.4508(9) 0.56247(18) 0.0529(10) Uani 1 1 d . . . . .
C15 C 0.2163(8) 0.2848(8) 0.53291(18) 0.0460(9) Uani 1 1 d . . . . .
C16 C 0.1889(8) 0.1717(8) 0.55134(18) 0.0472(10) Uani 1 1 d . . . . .
C17 C 0.2311(8) 0.0371(8) 0.54641(18) 0.0457(12) Uani 1 1 d . . . . .
H17 H 0.279519 0.016818 0.530631 0.055 Uiso 1 1 calc R U . . .
C18 C 0.2034(10) -0.0683(9) 0.56430(19) 0.0564(12) Uani 1 1 d . . . . .
H18 H 0.234013 -0.159222 0.560627 0.068 Uiso 1 1 calc R U . . .
C19 C 0.1320(10) -0.0423(9) 0.58726(19) 0.0583(12) Uani 1 1 d . . . . .
H19 H 0.111668 -0.114500 0.599253 0.070 Uiso 1 1 calc R U . . .
C20 C 0.0893(9) 0.0959(9) 0.5926(2) 0.0538(14) Uani 1 1 d . . . . .
H20 H 0.040523 0.114737 0.608399 0.065 Uiso 1 1 calc R U . . .
C21 C 0.1174(8) 0.2042(8) 0.57518(18) 0.0492(11) Uani 1 1 d . . . . .
H21 H 0.089946 0.295892 0.579051 0.059 Uiso 1 1 calc R U . . .
C22 C 0.2318(9) 0.0501(9) 0.47413(18) 0.0510(11) Uani 1 1 d . . . . .
C23 C 0.3671(9) 0.0811(9) 0.47861(19) 0.0554(15) Uani 1 1 d . . . . .
H23 H 0.390805 0.160921 0.488416 0.066 Uiso 1 1 calc R U . . .
C24 C 0.4698(9) -0.0040(9) 0.46884(18) 0.0528(12) Uani 1 1 d . . . . .
H24 H 0.563669 0.018777 0.471758 0.063 Uiso 1 1 calc R U . . .
C25 C 0.4350(10) -0.1282(9) 0.45414(19) 0.0551(12) Uani 1 1 d . . . . .
H25 H 0.504920 -0.187929 0.447770 0.066 Uiso 1 1 calc R U . . .
C26 C 0.2987(9) -0.1563(9) 0.44976(19) 0.0524(15) Uani 1 1 d . . . . .
H26 H 0.273608 -0.236096 0.440072 0.063 Uiso 1 1 calc R U . . .
C27 C 0.1927(8) -0.0660(8) 0.45969(18) 0.0488(11) Uani 1 1 d . . . . .
H27 H 0.098202 -0.085093 0.456484 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4492(11) 0.6249(10) 0.5896(2) 0.0689(18) Uani 1 1 d . . . . .
H28A H 0.546677 0.600228 0.587983 0.103 Uiso 1 1 calc R U . . .
H28B H 0.409172 0.576425 0.604738 0.103 Uiso 1 1 calc R U . . .
H28C H 0.440861 0.724496 0.592312 0.103 Uiso 1 1 calc R U . . .
Se2 Se 0.97140(9) 0.75107(9) 0.51260(2) 0.0521(2) Uani 1 1 d . . . . .
O3 O 0.6745(6) 0.3229(6) 0.43487(13) 0.0590(18) Uani 1 1 d . . . . .
O4 O 0.6414(7) 0.5426(7) 0.42360(15) 0.066(2) Uani 1 1 d . . . . .
N3 N 0.7838(8) 0.3197(7) 0.61602(15) 0.057(2) Uani 1 1 d . . . . .
H3A H 0.757205 0.258560 0.627752 0.068 Uiso 1 1 calc R U . . .
N4 N 0.8345(8) 0.4907(7) 0.50550(15) 0.053(2) Uani 1 1 d . . . . .
C29 C 0.7178(8) 0.3466(9) 0.59230(18) 0.052(2) Uani 1 1 d . . . . .
H29 H 0.637382 0.301307 0.586110 0.063 Uiso 1 1 calc R U . . .
C30 C 0.7885(7) 0.4509(9) 0.5790(2) 0.053(2) Uani 1 1 d . . . . .
C31 C 0.8994(8) 0.4846(9) 0.5951(2) 0.055(2) Uani 1 1 d . . . . .
C32 C 1.0060(10) 0.5874(9) 0.5923(2) 0.061(3) Uani 1 1 d . . . . .
H32 H 1.009642 0.646075 0.577312 0.073 Uiso 1 1 calc R U . . .
C33 C 1.1040(10) 0.5966(11) 0.6126(2) 0.064(3) Uani 1 1 d . . . . .
H33 H 1.176540 0.661520 0.610677 0.077 Uiso 1 1 calc R U . . .
C34 C 1.1012(10) 0.5182(10) 0.6347(2) 0.061(3) Uani 1 1 d . . . . .
H34 H 1.167434 0.533152 0.648203 0.073 Uiso 1 1 calc R U . . .
C35 C 0.9998(10) 0.4141(10) 0.6378(2) 0.061(3) Uani 1 1 d . . . . .
H35 H 1.001046 0.353726 0.652542 0.073 Uiso 1 1 calc R U . . .
C36 C 0.8970(9) 0.4036(9) 0.61826(19) 0.054(2) Uani 1 1 d . . . . .
C37 C 0.7551(9) 0.4978(10) 0.55205(18) 0.055(3) Uani 1 1 d . . . . .
H37A H 0.752438 0.599684 0.551770 0.066 Uiso 1 1 calc R U . . .
H37B H 0.662395 0.463777 0.547193 0.066 Uiso 1 1 calc R U . . .
C38 C 0.8602(9) 0.4470(10) 0.53154(17) 0.054(2) Uani 1 1 d . . . . .
H38A H 0.952854 0.479461 0.536795 0.065 Uiso 1 1 calc R U . . .
H38B H 0.861603 0.345113 0.531850 0.065 Uiso 1 1 calc R U . . .
C39 C 0.7002(10) 0.2809(8) 0.4929(2) 0.058(3) Uani 1 1 d . . . . .
H39A H 0.632247 0.256835 0.479446 0.088 Uiso 1 1 calc R U . . .
H39B H 0.654534 0.287854 0.510097 0.088 Uiso 1 1 calc R U . . .
H39C H 0.771355 0.209435 0.493698 0.088 Uiso 1 1 calc R U . . .
C40 C 0.7641(8) 0.4139(9) 0.4863(2) 0.053(2) Uani 1 1 d . . . . .
C41 C 0.7586(9) 0.4905(9) 0.46333(19) 0.053(2) Uani 1 1 d . . . . .
C42 C 0.8262(8) 0.6206(8) 0.46829(19) 0.049(2) Uani 1 1 d . . . . .
C43 C 0.8755(9) 0.6169(8) 0.49436(17) 0.050(2) Uani 1 1 d . . . . .
C44 C 0.8224(8) 0.8626(8) 0.52571(19) 0.049(2) Uani 1 1 d . . . . .
C45 C 0.8524(10) 0.9755(9) 0.54132(19) 0.054(2) Uani 1 1 d . . . . .
H45 H 0.945438 0.996017 0.545531 0.065 Uiso 1 1 calc R U . . .
C46 C 0.7514(9) 1.0562(8) 0.5506(2) 0.054(2) Uani 1 1 d . . . . .
H46 H 0.774977 1.133943 0.560977 0.065 Uiso 1 1 calc R U . . .
C47 C 0.6138(8) 1.0299(9) 0.54545(18) 0.051(2) Uani 1 1 d . . . . .
H47 H 0.543652 1.088984 0.551927 0.062 Uiso 1 1 calc R U . . .
C48 C 0.5815(11) 0.9136(9) 0.5304(2) 0.060(3) Uani 1 1 d . . . . .
H48 H 0.487808 0.892487 0.526951 0.072 Uiso 1 1 calc R U . . .
C49 C 0.6824(8) 0.8300(9) 0.52072(18) 0.054(2) Uani 1 1 d . . . . .
H49 H 0.659118 0.750743 0.510706 0.065 Uiso 1 1 calc R U . . .
C50 C 0.8562(8) 0.7292(8) 0.44898(19) 0.050(2) Uani 1 1 d . . . . .
C51 C 0.8200(9) 0.8637(8) 0.4533(2) 0.053(2) Uani 1 1 d . . . . .
H51 H 0.776642 0.887908 0.469389 0.063 Uiso 1 1 calc R U . . .
C52 C 0.8451(9) 0.9657(8) 0.43472(19) 0.056(3) Uani 1 1 d . . . . .
H52 H 0.814561 1.057013 0.437977 0.067 Uiso 1 1 calc R U . . .
C53 C 0.9151(10) 0.9355(9) 0.41113(19) 0.056(3) Uani 1 1 d . . . . .
H53 H 0.935810 1.005152 0.398615 0.068 Uiso 1 1 calc R U . . .
C54 C 0.9526(9) 0.7983(9) 0.4070(2) 0.058(3) Uani 1 1 d . . . . .
H54 H 0.998464 0.774325 0.391137 0.070 Uiso 1 1 calc R U . . .
C55 C 0.9252(10) 0.6967(9) 0.42521(19) 0.055(2) Uani 1 1 d . . . . .
H55 H 0.952762 0.604570 0.421811 0.066 Uiso 1 1 calc R U . . .
C56 C 0.6879(10) 0.4572(10) 0.4390(2) 0.061(3) Uani 1 1 d . . . . .
C57 C 0.5978(10) 0.2836(10) 0.4120(2) 0.065(3) Uani 1 1 d . . . . .
H57A H 0.646782 0.314051 0.396163 0.097 Uiso 1 1 calc R U . . .
H57B H 0.506601 0.326625 0.412550 0.097 Uiso 1 1 calc R U . . .
H57C H 0.587642 0.183232 0.411629 0.097 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 C00X 1.889(8) . ?
Se1 C22 1.932(9) . ?
O1 C14 1.234(11) . ?
O2 C14 1.336(10) . ?
O2 C28 1.465(12) . ?
N1 H1 0.8800 . ?
N1 C6 1.405(12) . ?
N1 C7 1.362(13) . ?
N2 C00X 1.395(10) . ?
N2 C10 1.476(11) . ?
N2 C12 1.378(11) . ?
C00X C15 1.391(12) . ?
C1 C2 1.381(12) . ?
C1 C6 1.431(12) . ?
C1 C8 1.412(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.340(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.358(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(13) . ?
C8 C9 1.511(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.523(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.504(12) . ?
C12 C13 1.391(12) . ?
C13 C14 1.472(13) . ?
C13 C15 1.439(11) . ?
C15 C16 1.468(12) . ?
C16 C17 1.392(11) . ?
C16 C21 1.431(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.430(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.401(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.367(12) . ?
C22 C27 1.398(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.458(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.443(12) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Se2 C43 1.850(9) . ?
Se2 C44 1.927(8) . ?
O3 C56 1.327(11) . ?
O3 C57 1.432(11) . ?
O4 C56 1.226(12) . ?
N3 H3A 0.8800 . ?
N3 C29 1.389(12) . ?
N3 C36 1.373(12) . ?
N4 C38 1.411(12) . ?
N4 C40 1.405(12) . ?
N4 C43 1.407(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.398(12) . ?
C30 C31 1.394(12) . ?
C30 C37 1.477(13) . ?
C31 C32 1.445(12) . ?
C31 C36 1.414(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.407(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.359(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.421(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.412(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.540(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.471(12) . ?
C40 C41 1.386(13) . ?
C41 C42 1.445(12) . ?
C41 C56 1.451(14) . ?
C42 C43 1.408(13) . ?
C42 C50 1.470(12) . ?
C44 C45 1.384(12) . ?
C44 C49 1.419(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.340(12) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.365(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.370(11) . ?
C50 C55 1.416(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.408(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.397(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(13) . ?
C55 H55 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?

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
C00X Se1 C22 98.2(3) . . ?
C14 O2 C28 115.9(7) . . ?
C6 N1 H1 124.7 . . ?
C7 N1 H1 124.7 . . ?
C7 N1 C6 110.6(8) . . ?
C00X N2 C10 126.0(7) . . ?
C12 N2 C00X 109.6(7) . . ?
C12 N2 C10 124.4(7) . . ?
N2 C00X Se1 122.2(6) . . ?
C15 C00X Se1 128.4(6) . . ?
C15 C00X N2 109.1(7) . . ?
C2 C1 C6 116.4(8) . . ?
C2 C1 C8 134.4(9) . . ?
C8 C1 C6 109.1(8) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.9(9) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(9) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.1(10) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.4(9) . . ?
C6 C5 H5 121.3 . . ?
N1 C6 C1 104.5(8) . . ?
C5 C6 N1 130.5(9) . . ?
C5 C6 C1 124.8(8) . . ?
N1 C7 H7 125.4 . . ?
N1 C7 C8 109.3(8) . . ?
C8 C7 H7 125.4 . . ?
C1 C8 C9 128.2(8) . . ?
C7 C8 C1 106.4(8) . . ?
C7 C8 C9 125.3(8) . . ?
C8 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
C8 C9 C10 108.3(7) . . ?
H9A C9 H9B 108.4 . . ?
C10 C9 H9A 110.0 . . ?
C10 C9 H9B 110.0 . . ?
N2 C10 C9 113.2(7) . . ?
N2 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.8 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N2 C12 C11 121.6(8) . . ?
N2 C12 C13 106.7(7) . . ?
C13 C12 C11 131.6(8) . . ?
C12 C13 C14 126.1(8) . . ?
C12 C13 C15 109.6(8) . . ?
C15 C13 C14 124.1(8) . . ?
O1 C14 O2 121.6(8) . . ?
O1 C14 C13 123.9(8) . . ?
O2 C14 C13 114.4(7) . . ?
C00X C15 C13 104.9(7) . . ?
C00X C15 C16 125.9(7) . . ?
C13 C15 C16 129.1(8) . . ?
C17 C16 C15 122.3(8) . . ?
C17 C16 C21 120.2(8) . . ?
C21 C16 C15 117.5(7) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(8) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(8) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(9) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.9(9) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 H21 121.2 . . ?
C20 C21 C16 117.6(8) . . ?
C20 C21 H21 121.2 . . ?
C23 C22 Se1 124.7(7) . . ?
C23 C22 C27 121.8(8) . . ?
C27 C22 Se1 113.6(6) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(8) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(8) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.9 . . ?
C26 C25 C24 118.1(8) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(8) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C26 118.6(8) . . ?
C22 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C43 Se2 C44 101.0(4) . . ?
C56 O3 C57 116.2(7) . . ?
C29 N3 H3A 125.4 . . ?
C36 N3 H3A 125.4 . . ?
C36 N3 C29 109.3(7) . . ?
C40 N4 C38 125.2(8) . . ?
C40 N4 C43 108.8(7) . . ?
C43 N4 C38 126.0(7) . . ?
N3 C29 H29 125.4 . . ?
N3 C29 C30 109.3(8) . . ?
C30 C29 H29 125.4 . . ?
C29 C30 C37 124.3(8) . . ?
C31 C30 C29 105.3(8) . . ?
C31 C30 C37 130.0(8) . . ?
C30 C31 C32 131.0(9) . . ?
C30 C31 C36 110.2(8) . . ?
C36 C31 C32 118.7(9) . . ?
C31 C32 H32 121.5 . . ?
C33 C32 C31 117.0(9) . . ?
C33 C32 H32 121.5 . . ?
C32 C33 H33 118.0 . . ?
C34 C33 C32 123.9(9) . . ?
C34 C33 H33 118.0 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(9) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 121.2 . . ?
C36 C35 C34 117.6(9) . . ?
C36 C35 H35 121.2 . . ?
N3 C36 C31 105.9(8) . . ?
N3 C36 C35 131.9(9) . . ?
C35 C36 C31 122.2(8) . . ?
C30 C37 H37A 109.1 . . ?
C30 C37 H37B 109.1 . . ?
C30 C37 C38 112.4(7) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
N4 C38 C37 114.9(7) . . ?
N4 C38 H38A 108.6 . . ?
N4 C38 H38B 108.6 . . ?
C37 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
H38A C38 H38B 107.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
N4 C40 C39 120.9(9) . . ?
C41 C40 N4 108.5(8) . . ?
C41 C40 C39 130.4(9) . . ?
C40 C41 C42 107.8(8) . . ?
C40 C41 C56 128.0(9) . . ?
C42 C41 C56 124.0(8) . . ?
C41 C42 C50 127.0(8) . . ?
C43 C42 C41 107.2(8) . . ?
C43 C42 C50 125.3(8) . . ?
N4 C43 Se2 123.7(6) . . ?
N4 C43 C42 107.7(7) . . ?
C42 C43 Se2 128.6(6) . . ?
C45 C44 Se2 119.0(6) . . ?
C45 C44 C49 118.7(8) . . ?
C49 C44 Se2 122.2(6) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.7(9) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 118.9 . . ?
C45 C46 C47 122.2(9) . . ?
C47 C46 H46 118.9 . . ?
C46 C47 H47 121.1 . . ?
C46 C47 C48 117.9(8) . . ?
C48 C47 H47 121.1 . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.1(9) . . ?
C49 C48 H48 119.4 . . ?
C44 C49 H49 120.3 . . ?
C48 C49 C44 119.4(8) . . ?
C48 C49 H49 120.3 . . ?
C51 C50 C42 121.8(8) . . ?
C51 C50 C55 118.0(8) . . ?
C55 C50 C42 120.2(7) . . ?
C50 C51 H51 119.1 . . ?
C50 C51 C52 121.8(9) . . ?
C52 C51 H51 119.1 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 120.9(8) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 121.6 . . ?
C54 C53 C52 116.9(8) . . ?
C54 C53 H53 121.6 . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.1(9) . . ?
C55 C54 H54 118.9 . . ?
C50 C55 H55 119.9 . . ?
C54 C55 C50 120.2(8) . . ?
C54 C55 H55 119.9 . . ?
O3 C56 C41 113.6(8) . . ?
O4 C56 O3 121.9(9) . . ?
O4 C56 C41 124.5(9) . . ?
O3 C57 H57A 109.5 . . ?
O3 C57 H57B 109.5 . . ?
O3 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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 C00X C15 C13 -176.9(6) . . . . ?
Se1 C00X C15 C16 2.1(12) . . . . ?
Se1 C22 C23 C24 178.6(7) . . . . ?
Se1 C22 C27 C26 -177.9(7) . . . . ?
N1 C7 C8 C1 3.4(10) . . . . ?
N1 C7 C8 C9 -179.9(8) . . . . ?
N2 C00X C15 C13 -2.9(8) . . . . ?
N2 C00X C15 C16 176.1(7) . . . . ?
N2 C12 C13 C14 175.6(8) . . . . ?
N2 C12 C13 C15 -0.6(9) . . . . ?
C00X N2 C10 C9 -84.0(10) . . . . ?
C00X N2 C12 C11 174.7(7) . . . . ?
C00X N2 C12 C13 -1.2(9) . . . . ?
C00X C15 C16 C17 55.9(12) . . . . ?
C00X C15 C16 C21 -124.8(9) . . . . ?
C1 C2 C3 C4 -1.6(13) . . . . ?
C1 C8 C9 C10 -69.1(11) . . . . ?
C2 C1 C6 N1 -177.2(7) . . . . ?
C2 C1 C6 C5 -1.0(13) . . . . ?
C2 C1 C8 C7 175.9(10) . . . . ?
C2 C1 C8 C9 -0.7(17) . . . . ?
C2 C3 C4 C5 2.1(15) . . . . ?
C3 C4 C5 C6 -2.0(14) . . . . ?
C4 C5 C6 N1 176.6(9) . . . . ?
C4 C5 C6 C1 1.5(14) . . . . ?
C6 N1 C7 C8 -2.0(10) . . . . ?
C6 C1 C2 C3 1.0(12) . . . . ?
C6 C1 C8 C7 -3.5(10) . . . . ?
C6 C1 C8 C9 179.9(8) . . . . ?
C7 N1 C6 C1 -0.2(10) . . . . ?
C7 N1 C6 C5 -176.1(9) . . . . ?
C7 C8 C9 C10 114.9(10) . . . . ?
C8 C1 C2 C3 -178.4(9) . . . . ?
C8 C1 C6 N1 2.3(9) . . . . ?
C8 C1 C6 C5 178.5(9) . . . . ?
C8 C9 C10 N2 177.9(7) . . . . ?
C10 N2 C00X Se1 -3.2(11) . . . . ?
C10 N2 C00X C15 -177.7(7) . . . . ?
C10 N2 C12 C11 -5.0(12) . . . . ?
C10 N2 C12 C13 179.2(7) . . . . ?
C11 C12 C13 C14 0.3(15) . . . . ?
C11 C12 C13 C15 -175.9(8) . . . . ?
C12 N2 C00X Se1 177.2(5) . . . . ?
C12 N2 C00X C15 2.7(9) . . . . ?
C12 N2 C10 C9 95.5(9) . . . . ?
C12 C13 C14 O1 -160.0(9) . . . . ?
C12 C13 C14 O2 21.6(13) . . . . ?
C12 C13 C15 C00X 2.2(9) . . . . ?
C12 C13 C15 C16 -176.8(8) . . . . ?
C13 C15 C16 C17 -125.3(10) . . . . ?
C13 C15 C16 C21 54.0(12) . . . . ?
C14 C13 C15 C00X -174.2(8) . . . . ?
C14 C13 C15 C16 6.9(13) . . . . ?
C15 C13 C14 O1 15.7(14) . . . . ?
C15 C13 C14 O2 -162.6(8) . . . . ?
C15 C16 C17 C18 -179.9(8) . . . . ?
C15 C16 C21 C20 179.1(8) . . . . ?
C16 C17 C18 C19 0.7(14) . . . . ?
C17 C16 C21 C20 -1.6(12) . . . . ?
C17 C18 C19 C20 -1.2(14) . . . . ?
C18 C19 C20 C21 0.3(14) . . . . ?
C19 C20 C21 C16 1.1(13) . . . . ?
C21 C16 C17 C18 0.8(12) . . . . ?
C22 Se1 C00X N2 95.2(6) . . . . ?
C22 Se1 C00X C15 -91.5(7) . . . . ?
C22 C23 C24 C25 -1.0(14) . . . . ?
C23 C22 C27 C26 1.2(14) . . . . ?
C23 C24 C25 C26 1.5(14) . . . . ?
C24 C25 C26 C27 -0.6(14) . . . . ?
C25 C26 C27 C22 -0.7(13) . . . . ?
C27 C22 C23 C24 -0.3(15) . . . . ?
C28 O2 C14 O1 3.9(12) . . . . ?
C28 O2 C14 C13 -177.8(8) . . . . ?
Se2 C44 C45 C46 179.3(7) . . . . ?
Se2 C44 C49 C48 -179.7(7) . . . . ?
N3 C29 C30 C31 0.7(10) . . . . ?
N3 C29 C30 C37 174.4(8) . . . . ?
N4 C40 C41 C42 -0.8(10) . . . . ?
N4 C40 C41 C56 -175.2(9) . . . . ?
C29 N3 C36 C31 0.3(10) . . . . ?
C29 N3 C36 C35 -177.7(10) . . . . ?
C29 C30 C31 C32 -178.0(9) . . . . ?
C29 C30 C31 C36 -0.5(10) . . . . ?
C29 C30 C37 C38 -105.7(10) . . . . ?
C30 C31 C32 C33 179.3(9) . . . . ?
C30 C31 C36 N3 0.1(10) . . . . ?
C30 C31 C36 C35 178.3(8) . . . . ?
C30 C37 C38 N4 -179.0(8) . . . . ?
C31 C30 C37 C38 66.4(13) . . . . ?
C31 C32 C33 C34 -2.1(15) . . . . ?
C32 C31 C36 N3 178.0(8) . . . . ?
C32 C31 C36 C35 -3.8(13) . . . . ?
C32 C33 C34 C35 3.7(16) . . . . ?
C33 C34 C35 C36 -5.1(14) . . . . ?
C34 C35 C36 N3 -177.1(9) . . . . ?
C34 C35 C36 C31 5.3(14) . . . . ?
C36 N3 C29 C30 -0.6(10) . . . . ?
C36 C31 C32 C33 2.0(13) . . . . ?
C37 C30 C31 C32 8.8(16) . . . . ?
C37 C30 C31 C36 -173.7(9) . . . . ?
C38 N4 C40 C39 4.9(13) . . . . ?
C38 N4 C40 C41 179.8(8) . . . . ?
C38 N4 C43 Se2 -0.6(12) . . . . ?
C38 N4 C43 C42 -178.5(8) . . . . ?
C39 C40 C41 C42 173.4(9) . . . . ?
C39 C40 C41 C56 -1.0(16) . . . . ?
C40 N4 C38 C37 -95.7(10) . . . . ?
C40 N4 C43 Se2 179.9(6) . . . . ?
C40 N4 C43 C42 2.0(9) . . . . ?
C40 C41 C42 C43 2.0(10) . . . . ?
C40 C41 C42 C50 174.0(8) . . . . ?
C40 C41 C56 O3 -28.0(14) . . . . ?
C40 C41 C56 O4 150.6(10) . . . . ?
C41 C42 C43 Se2 179.8(6) . . . . ?
C41 C42 C43 N4 -2.4(9) . . . . ?
C41 C42 C50 C51 129.0(10) . . . . ?
C41 C42 C50 C55 -51.4(12) . . . . ?
C42 C41 C56 O3 158.5(8) . . . . ?
C42 C41 C56 O4 -22.9(15) . . . . ?
C42 C50 C51 C52 -178.2(8) . . . . ?
C42 C50 C55 C54 179.5(8) . . . . ?
C43 N4 C38 C37 84.8(11) . . . . ?
C43 N4 C40 C39 -175.6(8) . . . . ?
C43 N4 C40 C41 -0.7(10) . . . . ?
C43 C42 C50 C51 -60.4(12) . . . . ?
C43 C42 C50 C55 119.2(10) . . . . ?
C44 Se2 C43 N4 -92.2(7) . . . . ?
C44 Se2 C43 C42 85.2(8) . . . . ?
C44 C45 C46 C47 1.1(15) . . . . ?
C45 C44 C49 C48 2.8(14) . . . . ?
C45 C46 C47 C48 1.0(14) . . . . ?
C46 C47 C48 C49 -1.2(14) . . . . ?
C47 C48 C49 C44 -0.7(14) . . . . ?
C49 C44 C45 C46 -3.0(14) . . . . ?
C50 C42 C43 Se2 7.7(13) . . . . ?
C50 C42 C43 N4 -174.6(7) . . . . ?
C50 C51 C52 C53 -3.1(14) . . . . ?
C51 C50 C55 C54 -0.9(13) . . . . ?
C51 C52 C53 C54 2.4(14) . . . . ?
C52 C53 C54 C55 -1.1(14) . . . . ?
C53 C54 C55 C50 0.4(14) . . . . ?
C55 C50 C51 C52 2.2(13) . . . . ?
C56 C41 C42 C43 176.7(8) . . . . ?
C56 C41 C42 C50 -11.4(14) . . . . ?
C57 O3 C56 O4 -2.5(14) . . . . ?
C57 O3 C56 C41 176.2(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
