# Supplementary Information (SI) for Chemical Science.
# 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_6-20-2
_database_code_depnum_ccdc_archive 'CCDC 2373878'
loop_
_audit_author_name
_audit_author_address
selenocyanate
;USTC
China
;
_audit_update_record             
;
2024-07-27 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_audit_creation_date             2024-03-23
_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         'C21 H12 I N Se'
_chemical_formula_sum            'C21 H12 I N Se'
_chemical_formula_weight         484.18
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N I Se S'
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'
I I -0.3257 6.8362 '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      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                   10.94350(10)
_cell_length_b                   10.94350(10)
_cell_length_c                   14.74820(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1766.25(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12145
_cell_measurement_temperature    292.96(13)
_cell_measurement_theta_max      73.3630
_cell_measurement_theta_min      3.0490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43299
_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 dark yellow'
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13914
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.399
_diffrn_reflns_theta_min         4.040
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.96(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  71.00   0.50    0.36    --   99.00 -61.00 120.00   80
  2  ω     46.00  72.00   0.50    0.36    --   99.00 -61.00  90.00   52
  3  ω     26.00  66.00   0.50    0.36    --   99.00 -61.00 -30.00   80
  4  ω     27.00  53.00   0.50    0.36    --   99.00 -45.00-180.00   52
  5  ω     27.00  53.00   0.50    0.36    --   99.00 -45.00-120.00   52
  6  ω     27.00  53.00   0.50    0.36    --   99.00 -45.00 -90.00   52
  7  ω     27.00  52.00   0.50    0.36    --   99.00 -45.00 150.00   50
  8  ω     88.00 114.00   0.50    0.36    --   99.00  30.00  90.00   52
  9  ω    129.00 167.00   0.50    0.36    --   99.00  30.00  90.00   76
 10  ω    135.00 167.00   0.50    0.36    --   99.00  61.00  30.00   64
 11  ω     82.00 132.00   0.50    0.36    --   99.00  61.00  30.00  100
 12  ω     75.00 170.00   0.50    0.36    --   99.00 132.00   4.00  190
 13  ω     85.00 172.00   0.50    0.36    --   99.00  90.00 -62.00  174
 14  ω    -29.00  29.00   0.50    0.10    --   45.87 -19.00 -60.00  116
 15  ω    -35.00  30.00   0.50    0.10    --  -45.87  32.00 141.00  130
 16  ω    -25.00  30.00   0.50    0.10    --  -45.87  19.00  90.00  110
 17  ω    -69.00 -26.00   0.50    0.36    --  -99.00  61.00 120.00   86
 18  ω    -25.00  30.00   0.50    0.10    --  -45.87  19.00 -60.00  110
 19  ω   -121.00 -31.00   0.50    0.10    --  -45.87 -32.00 -17.00  180
 20  ω   -116.00 -28.00   0.50    0.36    --  -99.00 132.00   4.00  176
 21  ω   -116.00 -28.00   0.50    0.36    --  -99.00 132.00   4.00  176
 22  ω   -171.00-103.50   0.50    0.36    --  -99.00 -45.00-180.00  135
;
_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      -0.0268666000
_diffrn_orient_matrix_UB_12      0.1223540000
_diffrn_orient_matrix_UB_13      0.0477102000
_diffrn_orient_matrix_UB_21      -0.0509934000
_diffrn_orient_matrix_UB_22      -0.0696238000
_diffrn_orient_matrix_UB_23      0.0825174000
_diffrn_orient_matrix_UB_31      0.1284177000
_diffrn_orient_matrix_UB_32      -0.0020511000
_diffrn_orient_matrix_UB_33      0.0427285000
_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         0.878
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.939
_reflns_number_gt                3335
_reflns_number_total             3436
_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 1.171.43.92a (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         0.530
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.005(6)
_refine_ls_extinction_coef       0.0023(3)
_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   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3436
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0762P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0969
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20)
;
_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
I1 I 0.93143(4) 0.57430(5) 0.68092(2) 0.0589(2) Uani 1 1 d . . . . .
Se1 Se 0.67622(6) 0.32109(8) 0.61381(6) 0.0570(3) Uani 1 1 d . . . . .
N1 N 0.4112(7) 0.2747(9) 0.6317(7) 0.082(2) Uani 1 1 d . . . . .
C1 C 0.8006(6) 0.5872(5) 0.4366(4) 0.0401(12) Uani 1 1 d . . . . .
C2 C 0.9150(7) 0.6233(7) 0.3994(5) 0.0510(14) Uani 1 1 d . . . . .
H2 H 0.985448 0.579643 0.413463 0.061 Uiso 1 1 calc R U . . .
C3 C 0.9212(9) 0.7217(9) 0.3432(6) 0.069(2) Uani 1 1 d . . . . .
H3 H 0.996759 0.745359 0.320190 0.083 Uiso 1 1 calc R U . . .
C4 C 0.8182(10) 0.7875(8) 0.3193(6) 0.070(2) Uani 1 1 d . . . . .
H4 H 0.824898 0.853604 0.280042 0.084 Uiso 1 1 calc R U . . .
C5 C 0.7073(8) 0.7557(7) 0.3532(5) 0.0575(17) Uani 1 1 d . . . . .
H5 H 0.638217 0.799721 0.336318 0.069 Uiso 1 1 calc R U . . .
C6 C 0.6956(6) 0.6561(6) 0.4142(4) 0.0455(14) Uani 1 1 d . . . . .
C7 C 0.5825(6) 0.6235(6) 0.4533(4) 0.0488(15) Uani 1 1 d . . . . .
H7 H 0.513362 0.669266 0.439375 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5720(6) 0.5267(6) 0.5108(5) 0.0461(13) Uani 1 1 d . . . . .
H8 H 0.496747 0.506770 0.536181 0.055 Uiso 1 1 calc R U . . .
C9 C 0.6774(5) 0.4569(5) 0.5315(4) 0.0373(11) Uani 1 1 d . . . . .
C10 C 0.7898(5) 0.4852(5) 0.4962(4) 0.0356(11) Uani 1 1 d . . . . .
C11 C 0.8997(5) 0.4089(5) 0.5171(4) 0.0338(10) Uani 1 1 d . . . . .
C12 C 0.5106(7) 0.2956(7) 0.6225(5) 0.0526(15) Uani 1 1 d . . . . .
C13 C 0.9733(5) 0.4326(5) 0.5908(4) 0.0385(11) Uani 1 1 d . . . . .
C14 C 1.0807(5) 0.3646(7) 0.6076(5) 0.0473(14) Uani 1 1 d . . . . .
H14 H 1.129344 0.382106 0.657617 0.057 Uiso 1 1 calc R U . . .
C15 C 1.1122(5) 0.2726(6) 0.5492(5) 0.0479(14) Uani 1 1 d . . . . .
H15 H 1.184046 0.229438 0.559394 0.058 Uiso 1 1 calc R U . . .
C16 C 1.0391(5) 0.2416(5) 0.4746(4) 0.0395(12) Uani 1 1 d . . . . .
C17 C 1.0688(6) 0.1440(6) 0.4145(5) 0.0493(15) Uani 1 1 d . . . . .
H17 H 1.139393 0.098672 0.424427 0.059 Uiso 1 1 calc R U . . .
C18 C 0.9967(7) 0.1163(7) 0.3440(5) 0.0563(17) Uani 1 1 d . . . . .
H18 H 1.017838 0.051818 0.306032 0.068 Uiso 1 1 calc R U . . .
C19 C 0.8888(7) 0.1839(7) 0.3264(5) 0.0534(15) Uani 1 1 d . . . . .
H19 H 0.838775 0.163153 0.277867 0.064 Uiso 1 1 calc R U . . .
C20 C 0.8588(6) 0.2801(6) 0.3816(4) 0.0444(13) Uani 1 1 d . . . . .
H20 H 0.789388 0.325884 0.368677 0.053 Uiso 1 1 calc R U . . .
C21 C 0.9308(5) 0.3112(5) 0.4574(4) 0.0345(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C13 2.093(6) . ?
Se1 C9 1.919(6) . ?
Se1 C12 1.839(7) . ?
N1 C12 1.120(11) . ?
C1 C2 1.423(9) . ?
C1 C6 1.414(9) . ?
C1 C10 1.426(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.358(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.419(10) . ?
C6 C7 1.412(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.362(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.417(9) . ?
C9 C10 1.370(8) . ?
C10 C11 1.496(7) . ?
C11 C13 1.377(8) . ?
C11 C21 1.427(8) . ?
C13 C14 1.414(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.402(10) . ?
C16 C17 1.426(9) . ?
C16 C21 1.431(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.339(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.418(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.370(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.410(9) . ?

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
C12 Se1 C9 99.7(3) . . ?
C2 C1 C10 121.9(6) . . ?
C6 C1 C2 118.5(6) . . ?
C6 C1 C10 119.6(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(7) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(8) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(7) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.7(7) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.0(7) . . ?
C7 C6 C1 118.9(6) . . ?
C7 C6 C5 122.1(6) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.7(6) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(6) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 Se1 123.2(5) . . ?
C10 C9 Se1 114.9(4) . . ?
C10 C9 C8 121.8(6) . . ?
C1 C10 C11 119.8(5) . . ?
C9 C10 C1 119.0(5) . . ?
C9 C10 C11 121.1(5) . . ?
C13 C11 C10 121.9(5) . . ?
C13 C11 C21 119.2(5) . . ?
C21 C11 C10 118.9(5) . . ?
N1 C12 Se1 175.7(8) . . ?
C11 C13 I1 120.8(4) . . ?
C11 C13 C14 121.7(6) . . ?
C14 C13 I1 117.4(5) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.9(5) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 122.7(6) . . ?
C15 C16 C21 118.8(6) . . ?
C17 C16 C21 118.5(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 120.9(6) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(7) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.5(6) . . ?
C21 C20 H20 119.3 . . ?
C11 C21 C16 119.2(5) . . ?
C20 C21 C11 122.5(5) . . ?
C20 C21 C16 118.3(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
I1 C13 C14 C15 -178.9(5) . . . . ?
Se1 C9 C10 C1 -178.0(4) . . . . ?
Se1 C9 C10 C11 3.8(7) . . . . ?
C1 C2 C3 C4 -1.2(13) . . . . ?
C1 C6 C7 C8 -0.8(10) . . . . ?
C1 C10 C11 C13 92.2(7) . . . . ?
C1 C10 C11 C21 -85.9(7) . . . . ?
C2 C1 C6 C5 2.2(9) . . . . ?
C2 C1 C6 C7 -177.8(6) . . . . ?
C2 C1 C10 C9 178.5(6) . . . . ?
C2 C1 C10 C11 -3.3(9) . . . . ?
C2 C3 C4 C5 1.0(14) . . . . ?
C3 C4 C5 C6 0.8(13) . . . . ?
C4 C5 C6 C1 -2.4(11) . . . . ?
C4 C5 C6 C7 177.6(7) . . . . ?
C5 C6 C7 C8 179.1(7) . . . . ?
C6 C1 C2 C3 -0.4(10) . . . . ?
C6 C1 C10 C9 -0.6(8) . . . . ?
C6 C1 C10 C11 177.5(5) . . . . ?
C6 C7 C8 C9 -0.3(10) . . . . ?
C7 C8 C9 Se1 178.3(5) . . . . ?
C7 C8 C9 C10 1.0(10) . . . . ?
C8 C9 C10 C1 -0.5(9) . . . . ?
C8 C9 C10 C11 -178.7(6) . . . . ?
C9 C10 C11 C13 -89.6(7) . . . . ?
C9 C10 C11 C21 92.2(7) . . . . ?
C10 C1 C2 C3 -179.6(7) . . . . ?
C10 C1 C6 C5 -178.7(6) . . . . ?
C10 C1 C6 C7 1.3(8) . . . . ?
C10 C11 C13 I1 2.2(8) . . . . ?
C10 C11 C13 C14 -176.5(5) . . . . ?
C10 C11 C21 C16 177.0(5) . . . . ?
C10 C11 C21 C20 -2.9(8) . . . . ?
C11 C13 C14 C15 -0.2(9) . . . . ?
C13 C11 C21 C16 -1.2(8) . . . . ?
C13 C11 C21 C20 178.9(5) . . . . ?
C13 C14 C15 C16 -1.8(10) . . . . ?
C14 C15 C16 C17 -178.3(6) . . . . ?
C14 C15 C16 C21 2.2(9) . . . . ?
C15 C16 C17 C18 179.7(6) . . . . ?
C15 C16 C21 C11 -0.7(8) . . . . ?
C15 C16 C21 C20 179.3(6) . . . . ?
C16 C17 C18 C19 0.4(10) . . . . ?
C17 C16 C21 C11 179.8(5) . . . . ?
C17 C16 C21 C20 -0.3(8) . . . . ?
C17 C18 C19 C20 1.0(11) . . . . ?
C18 C19 C20 C21 -2.1(11) . . . . ?
C19 C20 C21 C11 -178.3(6) . . . . ?
C19 C20 C21 C16 1.7(9) . . . . ?
C21 C11 C13 I1 -179.7(4) . . . . ?
C21 C11 C13 C14 1.6(8) . . . . ?
C21 C16 C17 C18 -0.8(9) . . . . ?

_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 1.603
_oxdiff_exptl_absorpt_empirical_full_min 0.700
####################################################################### 
# 
# 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_6-98-1
_database_code_depnum_ccdc_archive 'CCDC 2373879'
loop_
_audit_author_name
_audit_author_address
selenourea
;USTC
China
;
_audit_update_record             
;
2024-07-27 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_audit_creation_date             2024-05-18
_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         'C22 H21 I N2 O Se'
_chemical_formula_sum            'C22 H21 I N2 O Se'
_chemical_formula_weight         535.27
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Se I'
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'
I I -0.3257 6.8362 '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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.3735(5)
_cell_length_b                   11.1993(6)
_cell_length_c                   11.3482(5)
_cell_angle_alpha                63.903(5)
_cell_angle_beta                 80.905(4)
_cell_angle_gamma                86.542(4)
_cell_volume                     1056.34(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9374
_cell_measurement_temperature    293.3(5)
_cell_measurement_theta_max      72.8770
_cell_measurement_theta_min      4.3390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60486
_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    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14604
_diffrn_reflns_point_group_measured_fraction_full 0.777
_diffrn_reflns_point_group_measured_fraction_max 0.736
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.245
_diffrn_reflns_theta_min         4.386
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.3(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  36.00   0.50    0.17    --   44.62 -29.00  11.00  132
  2  ω     22.00  61.00   0.50    0.17    --   44.62 -57.00 -60.00   78
  3  ω    -19.00  20.00   0.50    0.17    --   44.62 -57.00 -60.00   78
  4  ω    -14.00  22.00   0.50    0.17    --   44.62 -37.00-120.00   72
  5  ω     27.00  52.00   0.50    0.30    --   99.00 -45.00-180.00   50
  6  ω     26.00  71.00   0.50    0.30    --   99.00 -61.00-150.00   90
  7  ω     28.00  71.00   0.50    0.30    --   99.00 -61.00 -90.00   86
  8  ω     45.00  73.00   0.50    0.30    --   99.00 -61.00 -60.00   56
  9  ω     67.00 100.00   0.50    0.30    --   99.00 -77.00 120.00   66
 10  ω     32.00  64.00   0.50    0.30    --   99.00 -77.00 120.00   64
 11  ω     27.00  73.00   0.50    0.30    --   99.00 -61.00 150.00   92
 12  ω     63.00  89.00   0.50    0.17    --   44.62-125.00  30.00   52
 13  ω     84.00 112.00   0.50    0.30    --   99.00-125.00  60.00   56
 14  ω     39.00  69.00   0.50    0.30    --   99.00-125.00  60.00   60
 15  ω     50.00  87.00   0.50    0.30    --   99.00-125.00 120.00   74
 16  ω     31.00  76.00   0.50    0.30    --   99.00-125.00 -90.00   90
 17  ω     80.00 110.00   0.50    0.30    --   99.00-125.00 -90.00   60
 18  ω     67.00 111.00   0.50    0.30    --   99.00-125.00-120.00   88
 19  ω     36.00  91.00   0.50    0.17    --   44.62-125.00-150.00  110
 20  ω     74.00 106.00   0.50    0.30    --   99.00 -94.00-120.00   64
 21  ω     33.00 104.00   0.50    0.30    --   99.00 -94.00 -60.00  142
 22  ω     27.00  96.00   0.50    0.30    --   99.00 -94.00 120.00  138
 23  ω     83.00 172.00   0.50    0.30    --   99.00  15.00  90.00  178
 24  ω    116.00 165.00   0.50    0.30    --   99.00  29.00 172.00   98
 25  ω     30.00 119.00   0.50    0.17    --   44.62  29.00 172.00  178
 26  ω     83.00 169.00   0.50    0.30    --   99.00  15.00 -60.00  172
 27  ω    121.00 158.00   0.50    0.30    --   99.00 125.00-150.00   74
 28  ω     80.00 114.00   0.50    0.30    --   99.00 125.00-150.00   68
 29  ω     80.00 149.00   0.50    0.30    --   99.00 125.00 -90.00  138
 30  ω     84.00 114.00   0.50    0.30    --   99.00 125.00 150.00   60
 31  ω    124.00 164.00   0.50    0.30    --   99.00 125.00 150.00   80
 32  ω    -13.00  13.00   0.50    0.17    --  -44.62  29.00 172.00   52
 33  ω    -60.00 -29.00   0.50    0.30    --  -99.00 129.00  75.77   62
 34  ω   -115.00 -66.00   0.50    0.30    --  -99.00 129.00  75.77   98
 35  ω   -103.00 -53.00   0.50    0.30    --  -99.00  77.00  60.00  100
 36  ω    -63.00 -28.00   0.50    0.30    --  -99.00  61.00   0.00   70
 37  ω   -117.00 -66.00   0.50    0.17    --  -44.62 -29.00  11.00  102
 38  ω   -159.00 -84.00   0.50    0.30    --  -99.00 -29.00  11.00  150
 39  ω    -63.00 -32.00   0.50    0.17    --  -44.62 -29.00  11.00   62
 40  ω    -17.00  25.00   0.50    0.17    --  -45.87  29.00 172.00   84
 41  ω    -11.00  26.00   0.50    0.17    --   22.00  98.00  75.10   74
 42  ω    -69.00 -34.00   0.50    0.17    --  -45.87 -37.00-120.00   70
 43  ω    -67.00 -33.00   0.50    0.17    --  -45.87 -47.00 -32.92   68
 44  ω     23.00  50.00   0.50    0.17    --   45.87  77.00 150.00   54
 45  ω     94.00 119.00   0.50    0.17    --   45.87  77.00 -30.00   50
 46  ω     22.00  48.00   0.50    0.17    --   45.87  77.00  30.00   52
 47  ω     22.00  47.00   0.50    0.17    --   45.87  77.00 -30.00   50
 48  ω     23.00  48.00   0.50    0.17    --   45.87  77.00 -90.00   50
 49  ω     24.00  50.00   0.50    0.17    --   45.87  77.00-150.00   52
 50  ω     79.00 104.00   0.50    0.17    --   50.00  75.00 118.10   50
 51  ω     27.00  62.00   0.50    0.17    --   50.00  75.00 118.10   70
 52  ω     28.00  64.00   0.50    0.17    --   50.00  75.00 -21.49   72
 53  ω     34.00  60.00   0.50    0.17    --   54.00  74.00-155.17   52
 54  ω    100.00 126.00   0.50    0.17    --   54.00  76.00 166.77   52
 55  ω     81.00 106.00   0.50    0.17    --   54.00  77.00  40.82   50
 56  ω     31.00  60.00   0.50    0.17    --   54.00  77.00  40.82   58
 57  ω     34.00  60.00   0.50    0.17    --   54.00  76.00 166.77   52
 58  ω     37.00  63.00   0.50    0.17    --   58.00  73.00  99.80   52
 59  ω     34.00  63.00   0.50    0.17    --   58.00  77.00  57.24   58
 60  ω     40.00  66.00   0.50    0.17    --   62.00  76.00 -30.72   52
 61  ω     39.00  65.00   0.50    0.17    --   62.00  75.00 -82.60   52
 62  ω     40.00  66.00   0.50    0.17    --   62.00  74.00 137.32   52
 63  ω    110.00 135.00   0.50    0.17    --   62.00  76.00 -30.72   50
 64  ω     42.00  68.00   0.50    0.17    --   66.00  77.00 -72.66   52
 65  ω     42.00  68.00   0.50    0.17    --   66.00  77.00-152.93   52
 66  ω     43.00  69.00   0.50    0.17    --   66.00  77.00 -13.47   52
 67  ω     43.00  68.00   0.50    0.17    --   66.00  75.00 116.51   50
 68  ω    -75.00 -49.00   0.50    0.17    --  -70.00 -71.00  25.63   52
 69  ω     48.00  74.00   0.50    0.17    --   70.00  76.00 161.79   52
 70  ω     47.00  73.00   0.50    0.17    --   70.00  76.00-125.77   52
 71  ω     47.00  56.00   0.50    0.17    --   70.00  75.00  20.70   18
;
_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      0.1529807000
_diffrn_orient_matrix_UB_12      0.0445979000
_diffrn_orient_matrix_UB_13      -0.0019010000
_diffrn_orient_matrix_UB_21      0.0480575000
_diffrn_orient_matrix_UB_22      -0.1461735000
_diffrn_orient_matrix_UB_23      0.0592668000
_diffrn_orient_matrix_UB_31      0.0446600000
_diffrn_orient_matrix_UB_32      0.0104608000
_diffrn_orient_matrix_UB_33      -0.1408459000
_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         0.547
_reflns_Friedel_fraction_full    0.570
_reflns_Friedel_fraction_max     0.521
_reflns_number_gt                4966
_reflns_number_total             6247
_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 1.171.43.92a (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         1.094
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.007(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6247
_refine_ls_number_restraints     413
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0917
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1992P)²+1.2109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2514
_refine_ls_wR_factor_ref         0.2709
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C46, C34
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0008
 C30, I2
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0008
3. Uiso/Uaniso restraints and constraints
C34 \\sim C46: within 2A with sigma of 0.0007 and sigma for terminal atoms of
0.0014 within 2A
I2 \\sim C30: within 2A with sigma of 0.00007 and sigma for terminal atoms of
0.00014 within 2A
4. Rigid body (RIGU) restrains
 C31, I2, C30, C29, C28, C34, H31, C32, C23, C27, C33, C46, H32, C24, C22, C26,
  N3, H33, H46A, H46B, H46C, H24, C25, H22A, H22B, H22C, H26, H3A, C35, H25,
 Se2, N4, H4A, C36, C37, C41, H37, C38, C40, H41, H38, C39, H40, O2, C42, H42A,
 H42B, H42C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
 C15, I1, C6, C1, C5, C2, C7, C4, H5, C3, C43, C8, C12, H4, H3, H43A, H43B,
 H43C, C9, C21, N1, C11, H9, C10, H21A, H21B, H21C, H1, C13, H11, H10, Se1, N2,
 H2, C14, C19, H15, C16, C18, H19, H16, C17, H18, O1, C20, H20A, H20B, H20C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
 C22, I2, C30, C29, C31, C28, C34, H31, C32, C23, C27, C33, C46, H32, C24, C26,
  N3, H33, H46A, H46B, H46C, H24, C25, H22A, H22B, H22C, H26, H25, H3A, C35,
 Se2, N4, H4A, C36, C37, C41, H37, C38, C40, H41, H38, C39, H40, O2, C42, H42A,
 H42B, H42C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.008
5.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C18(H18), C19(H19), N3(H3A), N4(H4A), C24(H24), C25(H25), C26(H26),
 C31(H31), C32(H32), C33(H33), C37(H37), C38(H38), C40(H40), C41(H41)
5.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C43(H43A,H43B,H43C), C46(H46A,H46B,
 H46C), C22(H22A,H22B,H22C), C42(H42A,H42B,H42C)
;
_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
I1 I 0.91000(8) 0.34899(8) 0.61167(7) 0.0735(2) Uani 1 1 d . . . . .
Se1 Se 0.41792(12) 0.36522(12) 0.20743(10) 0.0566(3) Uani 1 1 d . . . . .
O1 O 1.1647(10) 0.8102(9) 0.0198(10) 0.072(2) Uani 1 1 d . . . . .
N1 N 0.6364(9) 0.4120(8) 0.3248(7) 0.0389(15) Uani 1 1 d . . . . .
H1 H 0.716781 0.449897 0.316782 0.047 Uiso 1 1 calc R U . . .
N2 N 0.6642(10) 0.5213(9) 0.1007(8) 0.0514(15) Uani 1 1 d . . . . .
H2 H 0.635292 0.533225 0.028141 0.062 Uiso 1 1 calc R U . . .
C1 C 0.8049(10) 0.2014(9) 0.4722(9) 0.0410(9) Uani 1 1 d . . . . .
C2 C 0.8179(11) 0.1326(9) 0.3928(9) 0.0433(9) Uani 1 1 d . . . . .
C3 C 0.9564(12) 0.1269(11) 0.3285(11) 0.0548(16) Uani 1 1 d . . . . .
H3 H 0.967199 0.085039 0.272758 0.066 Uiso 1 1 calc R U . . .
C4 C 1.0736(13) 0.1778(13) 0.3423(13) 0.0640(11) Uani 1 1 d . . . . .
H4 H 1.162978 0.168292 0.298500 0.077 Uiso 1 1 calc R U . . .
C5 C 1.0648(12) 0.2476(12) 0.4242(13) 0.0603(12) Uani 1 1 d . . . . .
H5 H 1.144818 0.285588 0.434213 0.072 Uiso 1 1 calc R U . . .
C6 C 0.9242(11) 0.2530(10) 0.4873(9) 0.0447(14) Uani 1 1 d . . . . .
C7 C 0.6545(10) 0.2192(9) 0.5329(9) 0.0372(14) Uani 1 1 d . . . . .
C8 C 0.5996(12) 0.1391(10) 0.6692(9) 0.0450(15) Uani 1 1 d . . . . .
C9 C 0.4647(12) 0.1648(10) 0.7191(9) 0.0453(17) Uani 1 1 d . . . . .
H9 H 0.426994 0.111633 0.806983 0.054 Uiso 1 1 calc R U . . .
C10 C 0.3816(12) 0.2714(11) 0.6387(10) 0.0527(19) Uani 1 1 d . . . . .
H10 H 0.289090 0.286613 0.672842 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4397(11) 0.3525(10) 0.5090(10) 0.0458(17) Uani 1 1 d . . . . .
H11 H 0.387988 0.425230 0.457179 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5722(10) 0.3262(9) 0.4571(8) 0.0358(13) Uani 1 1 d . . . . .
C13 C 0.5849(10) 0.4391(9) 0.2131(9) 0.0391(16) Uani 1 1 d . . . . .
C14 C 0.7941(12) 0.5928(10) 0.0879(10) 0.0478(17) Uani 1 1 d . . . . .
C15 C 0.7981(12) 0.7291(11) 0.0288(9) 0.0492(18) Uani 1 1 d . . . . .
H15 H 0.714168 0.775390 0.002754 0.059 Uiso 1 1 calc R U . . .
C16 C 0.9210(13) 0.7985(12) 0.0072(11) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.920812 0.890941 -0.034727 0.068 Uiso 1 1 calc R U . . .
C17 C 1.0479(13) 0.7311(11) 0.0478(11) 0.054(2) Uani 1 1 d . . . . .
C18 C 1.0459(12) 0.5950(11) 0.1048(12) 0.055(2) Uani 1 1 d . . . . .
H18 H 1.130322 0.549202 0.129903 0.066 Uiso 1 1 calc R U . . .
C19 C 0.9201(12) 0.5237(11) 0.1260(11) 0.051(2) Uani 1 1 d . . . . .
H19 H 0.920346 0.431248 0.165014 0.061 Uiso 1 1 calc R U . . .
C20 C 1.3035(15) 0.7483(16) 0.0264(19) 0.089(5) Uani 1 1 d . . . . .
H20A H 1.304981 0.682156 -0.006102 0.134 Uiso 1 1 calc R U . . .
H20B H 1.321526 0.706965 0.116702 0.134 Uiso 1 1 calc R U . . .
H20C H 1.376827 0.814229 -0.027090 0.134 Uiso 1 1 calc R U . . .
C21 C 0.6798(13) 0.0220(11) 0.7525(10) 0.054(2) Uani 1 1 d . . . . .
H21A H 0.678543 -0.046028 0.722868 0.080 Uiso 1 1 calc R U . . .
H21B H 0.634977 -0.011294 0.843287 0.080 Uiso 1 1 calc R U . . .
H21C H 0.777955 0.047510 0.745286 0.080 Uiso 1 1 calc R U . . .
C43 C 0.6926(14) 0.0674(12) 0.3762(10) 0.0597(18) Uani 1 1 d . . . . .
H43A H 0.710935 0.064729 0.291694 0.090 Uiso 1 1 calc R U . . .
H43B H 0.606595 0.117219 0.380484 0.090 Uiso 1 1 calc R U . . .
H43C H 0.680086 -0.021559 0.445619 0.090 Uiso 1 1 calc R U . . .
I2 I 0.33023(9) 0.95054(8) 0.62005(8) 0.0754(2) Uani 1 1 d . U . . .
Se2 Se 0.60105(12) 0.62024(13) 0.78258(11) 0.0604(4) Uani 1 1 d . . . . .
O2 O -0.1493(10) 0.1763(9) 0.9870(10) 0.074(2) Uani 1 1 d . . . . .
C46 C 0.1214(10) 0.6613(9) 0.3643(8) 0.0376(5) Uani 1 1 d . U . . .
H46A H 0.210310 0.691599 0.304609 0.056 Uiso 1 1 calc R U . . .
H46B H 0.042093 0.684348 0.314325 0.056 Uiso 1 1 calc R U . . .
H46C H 0.123837 0.566480 0.414665 0.056 Uiso 1 1 calc R U . . .
N3 N 0.3770(9) 0.5821(8) 0.6625(8) 0.0450(18) Uani 1 1 d . . . . .
H3A H 0.294145 0.548872 0.669007 0.054 Uiso 1 1 calc R U . . .
N4 N 0.3495(10) 0.4705(9) 0.8863(8) 0.0505(15) Uani 1 1 d . . . . .
H4A H 0.379904 0.457674 0.958545 0.061 Uiso 1 1 calc R U . . .
C22 C 0.3479(16) 0.9689(12) 0.2323(11) 0.066(3) Uani 1 1 d . . . . .
H22A H 0.325731 0.952250 0.161141 0.099 Uiso 1 1 calc R U . . .
H22B H 0.406050 1.048215 0.196596 0.099 Uiso 1 1 calc R U . . .
H22C H 0.259811 0.980229 0.282302 0.099 Uiso 1 1 calc R U . . .
C23 C 0.4299(12) 0.8526(10) 0.3221(9) 0.0454(15) Uani 1 1 d . . . . .
C24 C 0.5690(13) 0.8228(11) 0.2783(10) 0.0510(18) Uani 1 1 d . . . . .
H24 H 0.611743 0.876743 0.192296 0.061 Uiso 1 1 calc R U . . .
C25 C 0.6445(13) 0.7176(10) 0.3566(10) 0.0513(17) Uani 1 1 d . . . . .
H25 H 0.735087 0.698243 0.322534 0.062 Uiso 1 1 calc R U . . .
C26 C 0.5882(11) 0.6425(10) 0.4820(9) 0.0436(18) Uani 1 1 d . . . . .
H26 H 0.643011 0.575211 0.537295 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4461(11) 0.6641(9) 0.5321(9) 0.0414(15) Uani 1 1 d . . . . .
C28 C 0.3651(10) 0.7718(9) 0.4469(9) 0.0389(15) Uani 1 1 d . . . . .
C29 C 0.2142(9) 0.7903(9) 0.4991(9) 0.0420(8) Uani 1 1 d . . . . .
C30 C 0.1758(12) 0.8532(11) 0.5805(11) 0.0527(6) Uani 1 1 d . U . . .
C31 C 0.0334(13) 0.8594(13) 0.6380(14) 0.0663(16) Uani 1 1 d . . . . .
H31 H 0.011022 0.902540 0.692189 0.080 Uiso 1 1 calc R U . . .
C32 C -0.0690(14) 0.8003(14) 0.6112(15) 0.0720(11) Uani 1 1 d . . . . .
H32 H -0.163588 0.799200 0.651800 0.086 Uiso 1 1 calc R U . . .
C33 C -0.0408(13) 0.7421(15) 0.5277(16) 0.0758(12) Uani 1 1 d . . . . .
H33 H -0.116956 0.706642 0.509371 0.091 Uiso 1 1 calc R U . . .
C34 C 0.1003(10) 0.7339(9) 0.4682(9) 0.0386(5) Uani 1 1 d . U . . .
C35 C 0.4282(11) 0.5513(10) 0.7763(10) 0.0447(17) Uani 1 1 d . . . . .
C36 C 0.2188(11) 0.4004(10) 0.9019(8) 0.0414(15) Uani 1 1 d . . . . .
C37 C 0.0868(12) 0.4639(11) 0.8730(10) 0.050(2) Uani 1 1 d . . . . .
H37 H 0.082050 0.555985 0.839289 0.060 Uiso 1 1 calc R U . . .
C38 C -0.0345(12) 0.3924(11) 0.8938(9) 0.0473(18) Uani 1 1 d . . . . .
H38 H -0.119267 0.435751 0.865815 0.057 Uiso 1 1 calc R U . . .
C39 C -0.0317(12) 0.2585(11) 0.9549(9) 0.0487(18) Uani 1 1 d . . . . .
C40 C 0.0957(13) 0.1942(12) 0.9829(12) 0.059(3) Uani 1 1 d . . . . .
H40 H 0.097289 0.101840 1.020587 0.071 Uiso 1 1 calc R U . . .
C41 C 0.2221(12) 0.2640(11) 0.9564(10) 0.050(2) Uani 1 1 d . . . . .
H41 H 0.308609 0.219294 0.975053 0.060 Uiso 1 1 calc R U . . .
C42 C -0.2933(16) 0.2336(18) 0.9715(17) 0.085(5) Uani 1 1 d . . . . .
H42A H -0.285224 0.323690 0.903996 0.128 Uiso 1 1 calc R U . . .
H42B H -0.339268 0.232154 1.053909 0.128 Uiso 1 1 calc R U . . .
H42C H -0.350125 0.182492 0.946211 0.128 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
I1 C6 2.103(12) . ?
Se1 C13 1.837(11) . ?
O1 C17 1.358(15) . ?
O1 C20 1.433(17) . ?
N1 H1 0.8600 . ?
N1 C12 1.433(10) . ?
N1 C13 1.329(13) . ?
N2 H2 0.8600 . ?
N2 C13 1.333(11) . ?
N2 C14 1.450(15) . ?
C1 C2 1.410(16) . ?
C1 C6 1.356(15) . ?
C1 C7 1.510(13) . ?
C2 C3 1.398(15) . ?
C2 C43 1.497(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.328(19) . ?
C4 H4 0.9300 . ?
C4 C5 1.44(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.408(15) . ?
C7 C8 1.430(12) . ?
C7 C12 1.401(12) . ?
C8 C9 1.370(15) . ?
C8 C21 1.481(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.422(14) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.362(14) . ?
C14 C15 1.371(15) . ?
C14 C19 1.392(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.357(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.399(17) . ?
C17 C18 1.369(16) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(17) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
I2 C30 2.076(13) . ?
Se2 C35 1.860(11) . ?
O2 C39 1.377(15) . ?
O2 C42 1.462(18) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C34 1.686(15) . ?
N3 H3A 0.8600 . ?
N3 C27 1.423(11) . ?
N3 C35 1.343(14) . ?
N4 H4A 0.8600 . ?
N4 C35 1.310(12) . ?
N4 C36 1.441(14) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C23 1.511(16) . ?
C23 C24 1.395(16) . ?
C23 C28 1.365(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.362(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.332(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.414(14) . ?
C27 C28 1.435(13) . ?
C28 C29 1.484(13) . ?
C29 C30 1.384(18) . ?
C29 C34 1.435(14) . ?
C30 C31 1.402(16) . ?
C31 H31 0.9300 . ?
C31 C32 1.34(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.36(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.404(16) . ?
C36 C37 1.401(15) . ?
C36 C41 1.373(15) . ?
C37 H37 0.9300 . ?
C37 C38 1.360(16) . ?
C38 H38 0.9300 . ?
C38 C39 1.347(15) . ?
C39 C40 1.365(17) . ?
C40 H40 0.9300 . ?
C40 C41 1.377(17) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
C17 O1 C20 117.0(11) . . ?
C12 N1 H1 116.5 . . ?
C13 N1 H1 116.5 . . ?
C13 N1 C12 126.9(8) . . ?
C13 N2 H2 116.6 . . ?
C13 N2 C14 126.9(10) . . ?
C14 N2 H2 116.6 . . ?
C2 C1 C7 117.3(9) . . ?
C6 C1 C2 119.9(9) . . ?
C6 C1 C7 122.7(10) . . ?
C1 C2 C43 123.2(9) . . ?
C3 C2 C1 116.4(11) . . ?
C3 C2 C43 120.3(11) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 C2 123.8(13) . . ?
C4 C3 H3 118.1 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.3(11) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 123.0 . . ?
C6 C5 C4 114.0(12) . . ?
C6 C5 H5 123.0 . . ?
C1 C6 I1 120.9(7) . . ?
C1 C6 C5 124.4(12) . . ?
C5 C6 I1 114.6(10) . . ?
C8 C7 C1 122.0(8) . . ?
C12 C7 C1 118.8(7) . . ?
C12 C7 C8 118.9(8) . . ?
C7 C8 C21 121.1(9) . . ?
C9 C8 C7 118.9(8) . . ?
C9 C8 C21 119.8(8) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(8) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(10) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(9) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 N1 117.4(8) . . ?
C11 C12 N1 121.0(8) . . ?
C11 C12 C7 121.5(7) . . ?
N1 C13 Se1 123.6(6) . . ?
N1 C13 N2 116.4(9) . . ?
N2 C13 Se1 119.9(8) . . ?
C15 C14 N2 120.7(10) . . ?
C15 C14 C19 118.9(11) . . ?
C19 C14 N2 120.1(10) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(11) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(11) . . ?
C17 C16 H16 120.0 . . ?
O1 C17 C16 115.1(10) . . ?
O1 C17 C18 126.3(11) . . ?
C18 C17 C16 118.5(11) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.5(11) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 H19 120.5 . . ?
C18 C19 C14 119.0(10) . . ?
C18 C19 H19 120.5 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C21 H21A 109.5 . . ?
C8 C21 H21B 109.5 . . ?
C8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C43 H43A 109.5 . . ?
C2 C43 H43B 109.5 . . ?
C2 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 O2 C42 119.5(11) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C34 C46 H46A 109.5 . . ?
C34 C46 H46B 109.5 . . ?
C34 C46 H46C 109.5 . . ?
C27 N3 H3A 116.7 . . ?
C35 N3 H3A 116.7 . . ?
C35 N3 C27 126.5(9) . . ?
C35 N4 H4A 115.8 . . ?
C35 N4 C36 128.5(10) . . ?
C36 N4 H4A 115.8 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
C24 C23 C22 121.4(8) . . ?
C28 C23 C22 119.6(10) . . ?
C28 C23 C24 119.0(9) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.6(9) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(11) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.7(9) . . ?
C27 C26 H26 119.6 . . ?
N3 C27 C28 117.9(8) . . ?
C26 C27 N3 123.3(8) . . ?
C26 C27 C28 118.9(8) . . ?
C23 C28 C27 118.8(9) . . ?
C23 C28 C29 122.9(8) . . ?
C27 C28 C29 118.3(7) . . ?
C30 C29 C28 124.6(10) . . ?
C30 C29 C34 117.5(9) . . ?
C34 C29 C28 117.8(10) . . ?
C29 C30 I2 120.7(7) . . ?
C29 C30 C31 123.5(13) . . ?
C31 C30 I2 115.7(11) . . ?
C30 C31 H31 121.5 . . ?
C32 C31 C30 117.0(15) . . ?
C32 C31 H31 121.5 . . ?
C31 C32 H32 118.6 . . ?
C31 C32 C33 122.9(12) . . ?
C33 C32 H32 118.6 . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.8(14) . . ?
C34 C33 H33 119.1 . . ?
C29 C34 C46 125.4(8) . . ?
C33 C34 C46 117.4(11) . . ?
C33 C34 C29 117.1(12) . . ?
N3 C35 Se2 122.9(7) . . ?
N4 C35 Se2 120.1(8) . . ?
N4 C35 N3 117.0(10) . . ?
C37 C36 N4 123.1(9) . . ?
C41 C36 N4 118.1(9) . . ?
C41 C36 C37 118.6(10) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.7(10) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.9(11) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 O2 124.9(10) . . ?
C38 C39 C40 120.2(11) . . ?
C40 C39 O2 114.8(10) . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.1(11) . . ?
C41 C40 H40 119.5 . . ?
C36 C41 H41 120.4 . . ?
C40 C41 C36 119.2(11) . . ?
C40 C41 H41 120.4 . . ?
O2 C42 H42A 109.5 . . ?
O2 C42 H42B 109.5 . . ?
O2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
O1 C17 C18 C19 -178.3(13) . . . . ?
N2 C14 C15 C16 -175.3(11) . . . . ?
N2 C14 C19 C18 175.9(11) . . . . ?
C1 C2 C3 C4 2.5(15) . . . . ?
C1 C7 C8 C9 177.0(11) . . . . ?
C1 C7 C8 C21 -8.9(18) . . . . ?
C1 C7 C12 N1 0.6(15) . . . . ?
C1 C7 C12 C11 -175.7(11) . . . . ?
C2 C1 C6 I1 -177.3(6) . . . . ?
C2 C1 C6 C5 2.5(14) . . . . ?
C2 C1 C7 C8 102.2(12) . . . . ?
C2 C1 C7 C12 -84.4(11) . . . . ?
C2 C3 C4 C5 -1.8(17) . . . . ?
C3 C4 C5 C6 1.2(16) . . . . ?
C4 C5 C6 I1 178.2(7) . . . . ?
C4 C5 C6 C1 -1.6(15) . . . . ?
C6 C1 C2 C3 -2.7(12) . . . . ?
C6 C1 C2 C43 177.1(9) . . . . ?
C6 C1 C7 C8 -80.3(13) . . . . ?
C6 C1 C7 C12 93.0(12) . . . . ?
C7 C1 C2 C3 174.8(8) . . . . ?
C7 C1 C2 C43 -5.4(12) . . . . ?
C7 C1 C6 I1 5.4(11) . . . . ?
C7 C1 C6 C5 -174.8(9) . . . . ?
C7 C8 C9 C10 -1.8(18) . . . . ?
C8 C7 C12 N1 174.2(10) . . . . ?
C8 C7 C12 C11 -2.2(17) . . . . ?
C8 C9 C10 C11 -1.7(19) . . . . ?
C9 C10 C11 C12 3.3(19) . . . . ?
C10 C11 C12 N1 -177.5(11) . . . . ?
C10 C11 C12 C7 -1.3(18) . . . . ?
C12 N1 C13 Se1 -1.8(15) . . . . ?
C12 N1 C13 N2 -179.4(9) . . . . ?
C12 C7 C8 C9 3.7(17) . . . . ?
C12 C7 C8 C21 177.8(11) . . . . ?
C13 N1 C12 C7 122.0(11) . . . . ?
C13 N1 C12 C11 -61.6(15) . . . . ?
C13 N2 C14 C15 -117.7(12) . . . . ?
C13 N2 C14 C19 67.5(16) . . . . ?
C14 N2 C13 Se1 176.7(9) . . . . ?
C14 N2 C13 N1 -5.6(16) . . . . ?
C14 C15 C16 C17 -1.2(19) . . . . ?
C15 C14 C19 C18 1.0(17) . . . . ?
C15 C16 C17 O1 179.2(12) . . . . ?
C15 C16 C17 C18 2.4(19) . . . . ?
C16 C17 C18 C19 -2(2) . . . . ?
C17 C18 C19 C14 0.2(19) . . . . ?
C19 C14 C15 C16 -0.5(17) . . . . ?
C20 O1 C17 C16 -163.8(14) . . . . ?
C20 O1 C17 C18 13(2) . . . . ?
C21 C8 C9 C10 -176.0(12) . . . . ?
C43 C2 C3 C4 -177.3(10) . . . . ?
I2 C30 C31 C32 178.3(9) . . . . ?
O2 C39 C40 C41 -179.8(12) . . . . ?
N3 C27 C28 C23 179.2(11) . . . . ?
N3 C27 C28 C29 -0.6(16) . . . . ?
N4 C36 C37 C38 -177.8(10) . . . . ?
N4 C36 C41 C40 174.4(11) . . . . ?
C22 C23 C24 C25 -179.2(13) . . . . ?
C22 C23 C28 C27 -178.2(12) . . . . ?
C22 C23 C28 C29 1.6(18) . . . . ?
C23 C24 C25 C26 -3(2) . . . . ?
C23 C28 C29 C30 -98.9(13) . . . . ?
C23 C28 C29 C34 84.0(13) . . . . ?
C24 C23 C28 C27 4.3(18) . . . . ?
C24 C23 C28 C29 -175.9(11) . . . . ?
C24 C25 C26 C27 5.1(19) . . . . ?
C25 C26 C27 N3 176.0(12) . . . . ?
C25 C26 C27 C28 -2.4(18) . . . . ?
C26 C27 C28 C23 -2.3(17) . . . . ?
C26 C27 C28 C29 177.8(10) . . . . ?
C27 N3 C35 Se2 3.0(16) . . . . ?
C27 N3 C35 N4 -178.0(10) . . . . ?
C27 C28 C29 C30 80.9(13) . . . . ?
C27 C28 C29 C34 -96.2(11) . . . . ?
C28 C23 C24 C25 -2(2) . . . . ?
C28 C29 C30 I2 7.6(12) . . . . ?
C28 C29 C30 C31 -174.2(9) . . . . ?
C28 C29 C34 C46 -6.6(12) . . . . ?
C28 C29 C34 C33 174.6(9) . . . . ?
C29 C30 C31 C32 0.1(17) . . . . ?
C30 C29 C34 C46 176.1(8) . . . . ?
C30 C29 C34 C33 -2.7(13) . . . . ?
C30 C31 C32 C33 -3.2(19) . . . . ?
C31 C32 C33 C34 3(2) . . . . ?
C32 C33 C34 C46 -179.1(11) . . . . ?
C32 C33 C34 C29 -0.1(17) . . . . ?
C34 C29 C30 I2 -175.3(6) . . . . ?
C34 C29 C30 C31 2.9(14) . . . . ?
C35 N3 C27 C26 53.9(17) . . . . ?
C35 N3 C27 C28 -127.7(12) . . . . ?
C35 N4 C36 C37 -69.9(16) . . . . ?
C35 N4 C36 C41 114.7(12) . . . . ?
C36 N4 C35 Se2 -175.5(9) . . . . ?
C36 N4 C35 N3 5.5(18) . . . . ?
C36 C37 C38 C39 6.7(17) . . . . ?
C37 C36 C41 C40 -1.2(16) . . . . ?
C37 C38 C39 O2 176.6(11) . . . . ?
C37 C38 C39 C40 -7.2(18) . . . . ?
C38 C39 C40 C41 3.6(19) . . . . ?
C39 C40 C41 C36 0.6(19) . . . . ?
C41 C36 C37 C38 -2.5(16) . . . . ?
C42 O2 C39 C38 -8.5(19) . . . . ?
C42 O2 C39 C40 175.0(13) . . . . ?

_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 3.874
_oxdiff_exptl_absorpt_empirical_full_min 0.503
