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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_lxx_0518_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2166239'
loop_
_audit_author_name
_audit_author_address
'Xiao-Xiao Li'
;Southwest Minzu University
China
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_audit_creation_date             2021-05-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 Cl N O2 S Se2'
_chemical_formula_sum            'C28 H24 Cl N O2 S Se2'
_chemical_formula_weight         631.91
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   8.7970(7)
_cell_length_b                   9.5081(10)
_cell_length_c                   31.917(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2669.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      24.400
_cell_measurement_theta_min      2.235
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.361
_exptl_absorpt_coefficient_mu    2.974
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1088 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.7509.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            54655
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_min         2.235
_diffrn_ambient_temperature      303.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4044
_reflns_number_total             6164
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 1420 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.020
_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)+(0.0254P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0716
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C(H), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12),
 C13(H13), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.60789(6) 0.81567(6) 0.34436(2) 0.06158(16) Uani 1 1 d . . . . .
Se2 Se 0.38613(6) 0.47796(5) 0.32173(2) 0.06052(16) Uani 1 1 d . . . . .
S1 S 0.05683(12) 0.55086(14) 0.43773(4) 0.0492(3) Uani 1 1 d . . . . .
Cl2 Cl -0.16084(17) 0.7476(2) 0.23996(5) 0.1098(7) Uani 1 1 d . . . . .
O1 O -0.0881(3) 0.4979(3) 0.42606(9) 0.0620(9) Uani 1 1 d . . . . .
O2 O 0.1486(4) 0.4772(4) 0.46698(10) 0.0675(10) Uani 1 1 d . . . . .
C1 C 0.4236(4) 0.5799(4) 0.37204(13) 0.0410(10) Uani 1 1 d . . . . .
C C 0.3130(4) 0.6045(5) 0.39904(14) 0.0443(11) Uani 1 1 d . . . . .
H H 0.3374 0.6535 0.4233 0.053 Uiso 1 1 calc R U . . .
N3 N 0.1584(3) 0.5613(4) 0.39371(10) 0.0436(9) Uani 1 1 d . . . . .
C27 C 0.5758(4) 0.6446(5) 0.37820(15) 0.0514(12) Uani 1 1 d . . . . .
H27A H 0.6533 0.5761 0.3710 0.062 Uiso 1 1 calc R U . . .
H27B H 0.5882 0.6681 0.4076 0.062 Uiso 1 1 calc R U . . .
C2 C 0.5528(5) 0.3484(5) 0.32274(16) 0.0513(12) Uani 1 1 d . . . . .
C3 C 0.5958(7) 0.2899(6) 0.28509(19) 0.0841(18) Uani 1 1 d . . . . .
H3 H 0.5484 0.3160 0.2602 0.101 Uiso 1 1 calc R U . . .
C4 C 0.7128(8) 0.1903(8) 0.2852(3) 0.108(3) Uani 1 1 d . . . . .
H4 H 0.7428 0.1482 0.2602 0.130 Uiso 1 1 calc R U . . .
C5 C 0.7828(8) 0.1546(8) 0.3217(3) 0.121(3) Uani 1 1 d . . . . .
H5 H 0.8616 0.0894 0.3210 0.145 Uiso 1 1 calc R U . . .
C6 C 0.7423(7) 0.2100(6) 0.3586(3) 0.097(2) Uani 1 1 d . . . . .
H6 H 0.7921 0.1846 0.3831 0.116 Uiso 1 1 calc R U . . .
C7 C 0.6223(6) 0.3075(5) 0.35917(17) 0.0625(13) Uani 1 1 d . . . . .
H7 H 0.5897 0.3448 0.3846 0.075 Uiso 1 1 calc R U . . .
C8 C 0.0340(4) 0.7226(5) 0.45561(14) 0.0469(11) Uani 1 1 d . . . . .
C9 C 0.1249(6) 0.7737(6) 0.48798(14) 0.0613(13) Uani 1 1 d . . . . .
H9 H 0.1966 0.7150 0.5004 0.074 Uiso 1 1 calc R U . . .
C10 C 0.1097(7) 0.9092(6) 0.50168(15) 0.0688(15) Uani 1 1 d . . . . .
H10 H 0.1717 0.9419 0.5232 0.083 Uiso 1 1 calc R U . . .
C11 C 0.0037(6) 0.9979(6) 0.48410(18) 0.0675(15) Uani 1 1 d . . . . .
C12 C -0.0842(6) 0.9455(6) 0.45148(17) 0.0656(14) Uani 1 1 d . . . . .
H12 H -0.1559 1.0043 0.4392 0.079 Uiso 1 1 calc R U . . .
C13 C -0.0700(5) 0.8129(6) 0.43688(14) 0.0523(12) Uani 1 1 d . . . . .
H13 H -0.1291 0.7823 0.4145 0.063 Uiso 1 1 calc R U . . .
C14 C -0.0132(8) 1.1468(7) 0.5002(2) 0.108(2) Uani 1 1 d . . . . .
H14A H -0.0554 1.2050 0.4785 0.162 Uiso 1 1 calc R U . . .
H14B H 0.0847 1.1826 0.5081 0.162 Uiso 1 1 calc R U . . .
H14C H -0.0795 1.1473 0.5240 0.162 Uiso 1 1 calc R U . . .
C15 C 0.0798(4) 0.6085(5) 0.35646(13) 0.0426(11) Uani 1 1 d . . . . .
C16 C -0.0157(4) 0.5163(5) 0.33568(15) 0.0537(12) Uani 1 1 d . . . . .
H16 H -0.0292 0.4252 0.3455 0.064 Uiso 1 1 calc R U . . .
C17 C -0.0908(5) 0.5616(6) 0.29999(15) 0.0596(13) Uani 1 1 d . . . . .
H17 H -0.1574 0.5014 0.2862 0.072 Uiso 1 1 calc R U . . .
C18 C -0.0674(5) 0.6938(7) 0.28512(14) 0.0612(14) Uani 1 1 d . . . . .
C19 C 0.0281(5) 0.7849(6) 0.30511(16) 0.0636(15) Uani 1 1 d . . . . .
H19 H 0.0441 0.8747 0.2944 0.076 Uiso 1 1 calc R U . . .
C20 C 0.1014(5) 0.7423(5) 0.34153(14) 0.0514(11) Uani 1 1 d . . . . .
H20 H 0.1649 0.8043 0.3557 0.062 Uiso 1 1 calc R U . . .
C21 C 0.4713(5) 0.9398(5) 0.37224(15) 0.0493(12) Uani 1 1 d . . . . .
C22 C 0.3694(5) 1.0191(5) 0.34877(16) 0.0598(12) Uani 1 1 d . . . . .
H22 H 0.3633 1.0062 0.3199 0.072 Uiso 1 1 calc R U . . .
C23 C 0.2779(6) 1.1164(6) 0.3680(2) 0.0740(16) Uani 1 1 d . . . . .
H23 H 0.2119 1.1706 0.3519 0.089 Uiso 1 1 calc R U . . .
C24 C 0.2823(7) 1.1347(6) 0.4103(2) 0.0832(18) Uani 1 1 d . . . . .
H24 H 0.2189 1.2004 0.4230 0.100 Uiso 1 1 calc R U . . .
C25 C 0.3795(8) 1.0570(6) 0.43402(17) 0.0811(17) Uani 1 1 d . . . . .
H25 H 0.3815 1.0692 0.4629 0.097 Uiso 1 1 calc R U . . .
C26 C 0.4759(6) 0.9594(6) 0.41534(17) 0.0665(14) Uani 1 1 d . . . . .
H26 H 0.5431 0.9075 0.4317 0.080 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 C27 1.973(5) . ?
Se1 C21 1.905(5) . ?
Se2 C1 1.904(4) . ?
Se2 C2 1.915(5) . ?
S1 O1 1.420(3) . ?
S1 O2 1.419(3) . ?
S1 N3 1.668(3) . ?
S1 C8 1.741(5) . ?
Cl2 C18 1.736(5) . ?
C1 C 1.321(5) . ?
C1 C27 1.487(6) . ?
C H 0.9300 . ?
C N3 1.431(5) . ?
N3 C15 1.447(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C2 C3 1.377(7) . ?
C2 C7 1.370(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.399(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.338(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.405(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(6) . ?
C8 C13 1.390(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(8) . ?
C11 C12 1.389(7) . ?
C11 C14 1.513(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.350(7) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.383(6) . ?
C15 C20 1.371(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.359(7) . ?
C18 C19 1.365(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(7) . ?
C21 C26 1.389(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.361(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.360(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(7) . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Se1 C27 99.50(19) . . ?
C1 Se2 C2 100.40(19) . . ?
O1 S1 N3 106.32(17) . . ?
O1 S1 C8 108.3(2) . . ?
O2 S1 O1 120.5(2) . . ?
O2 S1 N3 106.20(19) . . ?
O2 S1 C8 108.2(2) . . ?
N3 S1 C8 106.4(2) . . ?
C C1 Se2 120.8(3) . . ?
C C1 C27 120.3(4) . . ?
C27 C1 Se2 118.6(3) . . ?
C1 C H 117.6 . . ?
C1 C N3 124.9(4) . . ?
N3 C H 117.6 . . ?
C N3 S1 115.2(3) . . ?
C N3 C15 117.6(3) . . ?
C15 N3 S1 117.1(2) . . ?
Se1 C27 H27A 108.9 . . ?
Se1 C27 H27B 108.9 . . ?
C1 C27 Se1 113.4(3) . . ?
C1 C27 H27A 108.9 . . ?
C1 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C3 C2 Se2 117.1(5) . . ?
C7 C2 Se2 122.6(4) . . ?
C7 C2 C3 120.2(5) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.3(7) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.3(8) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.2(7) . . ?
C7 C6 H6 120.9 . . ?
C2 C7 C6 120.7(6) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 S1 120.2(4) . . ?
C13 C8 S1 121.0(4) . . ?
C13 C8 C9 118.7(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 117.6(5) . . ?
C10 C11 C14 120.1(6) . . ?
C12 C11 C14 122.3(6) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 C11 122.8(5) . . ?
C13 C12 H12 118.6 . . ?
C8 C13 H13 120.3 . . ?
C12 C13 C8 119.3(5) . . ?
C12 C13 H13 120.3 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N3 119.2(4) . . ?
C20 C15 N3 120.5(4) . . ?
C20 C15 C16 120.3(4) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.1(5) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 Cl2 119.4(4) . . ?
C17 C18 C19 121.1(5) . . ?
C19 C18 Cl2 119.5(5) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(5) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 119.8(5) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 Se1 119.4(4) . . ?
C26 C21 Se1 121.8(4) . . ?
C26 C21 C22 118.7(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(6) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.7(5) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?

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 C21 C22 C23 -175.3(4) . . . . ?
Se1 C21 C26 C25 176.4(4) . . . . ?
Se2 C1 C N3 -0.9(6) . . . . ?
Se2 C1 C27 Se1 75.1(4) . . . . ?
Se2 C2 C3 C4 -177.2(4) . . . . ?
Se2 C2 C7 C6 178.7(4) . . . . ?
S1 N3 C15 C16 -76.5(4) . . . . ?
S1 N3 C15 C20 104.4(4) . . . . ?
S1 C8 C9 C10 178.8(4) . . . . ?
S1 C8 C13 C12 -179.8(4) . . . . ?
Cl2 C18 C19 C20 179.2(3) . . . . ?
O1 S1 N3 C -176.2(3) . . . . ?
O1 S1 N3 C15 39.2(4) . . . . ?
O1 S1 C8 C9 145.3(3) . . . . ?
O1 S1 C8 C13 -37.4(4) . . . . ?
O2 S1 N3 C -46.7(4) . . . . ?
O2 S1 N3 C15 168.7(3) . . . . ?
O2 S1 C8 C9 13.0(4) . . . . ?
O2 S1 C8 C13 -169.7(3) . . . . ?
C1 C N3 S1 158.4(4) . . . . ?
C1 C N3 C15 -57.2(6) . . . . ?
C C1 C27 Se1 -98.4(5) . . . . ?
C N3 C15 C16 139.7(4) . . . . ?
C N3 C15 C20 -39.3(5) . . . . ?
N3 S1 C8 C9 -100.7(4) . . . . ?
N3 S1 C8 C13 76.5(4) . . . . ?
N3 C15 C16 C17 -180.0(4) . . . . ?
N3 C15 C20 C19 178.3(4) . . . . ?
C27 C1 C N3 172.4(4) . . . . ?
C2 C3 C4 C5 -1.0(10) . . . . ?
C3 C2 C7 C6 2.6(7) . . . . ?
C3 C4 C5 C6 1.2(12) . . . . ?
C4 C5 C6 C7 0.5(11) . . . . ?
C5 C6 C7 C2 -2.4(8) . . . . ?
C7 C2 C3 C4 -0.9(7) . . . . ?
C8 S1 N3 C 68.5(3) . . . . ?
C8 S1 N3 C15 -76.1(3) . . . . ?
C8 C9 C10 C11 0.5(8) . . . . ?
C9 C8 C13 C12 -2.5(7) . . . . ?
C9 C10 C11 C12 -1.4(8) . . . . ?
C9 C10 C11 C14 179.0(5) . . . . ?
C10 C11 C12 C13 0.3(7) . . . . ?
C11 C12 C13 C8 1.6(7) . . . . ?
C13 C8 C9 C10 1.5(7) . . . . ?
C14 C11 C12 C13 179.9(5) . . . . ?
C15 C16 C17 C18 1.7(7) . . . . ?
C16 C15 C20 C19 -0.7(6) . . . . ?
C16 C17 C18 Cl2 179.1(3) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C17 C18 C19 C20 -0.7(7) . . . . ?
C18 C19 C20 C15 1.5(7) . . . . ?
C20 C15 C16 C17 -1.0(6) . . . . ?
C21 C22 C23 C24 -1.6(8) . . . . ?
C22 C21 C26 C25 0.0(7) . . . . ?
C22 C23 C24 C25 0.7(9) . . . . ?
C23 C24 C25 C26 0.6(9) . . . . ?
C24 C25 C26 C21 -0.9(8) . . . . ?
C26 C21 C22 C23 1.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_lxx_0628_150k_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2166240'
loop_
_audit_author_name
_audit_author_address
'Xiao-Xiao Li'
;Southwest Minzu University
China
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_audit_creation_date             2021-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 Cl N O2 S Se2'
_chemical_formula_sum            'C30 H28 Cl N O2 S Se2'
_chemical_formula_weight         659.96
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5442(4)
_cell_length_b                   11.6339(5)
_cell_length_c                   11.9876(6)
_cell_angle_alpha                97.872(2)
_cell_angle_beta                 101.392(2)
_cell_angle_gamma                91.286(2)
_cell_volume                     1426.11(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7581
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.340
_cell_measurement_theta_min      2.303
_shelx_estimated_absorpt_T_max   0.579
_shelx_estimated_absorpt_T_min   0.331
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1372 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.4856.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21633
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         1.973
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4939
_reflns_number_total             6470
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.062
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.062
_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)+(0.0507P)²+0.2931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1098
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C29(H29A,H29B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.38080(3) 0.61044(3) 0.11874(3) 0.02942(10) Uani 1 1 d . . . . .
Se2 Se 0.35042(3) 0.46777(3) 0.33660(3) 0.03874(12) Uani 1 1 d . . . . .
Cl1 Cl 0.93115(11) 0.96130(8) 0.66517(8) 0.0539(3) Uani 1 1 d . . . . .
S2 S 0.88072(7) 0.50435(6) 0.23433(6) 0.02515(17) Uani 1 1 d . . . . .
O1 O 0.8184(2) 0.40628(18) 0.15589(19) 0.0328(5) Uani 1 1 d . . . . .
O2 O 0.9789(2) 0.4880(2) 0.33026(19) 0.0369(5) Uani 1 1 d . . . . .
C1 C 0.5308(3) 0.5806(2) 0.2279(2) 0.0207(6) Uani 1 1 d . . . . .
C2 C 0.6471(3) 0.5792(2) 0.2015(2) 0.0240(6) Uani 1 1 d . . . . .
H2 H 0.6546 0.5837 0.1245 0.029 Uiso 1 1 calc R U . . .
N3 N 0.7623(2) 0.5711(2) 0.2869(2) 0.0221(5) Uani 1 1 d . . . . .
C30 C 0.5041(3) 0.5662(3) 0.3425(3) 0.0280(6) Uani 1 1 d . . . . .
H30A H 0.4939 0.6439 0.3843 0.034 Uiso 1 1 calc R U . . .
H30B H 0.5800 0.5326 0.3870 0.034 Uiso 1 1 calc R U . . .
C29 C 0.4126(4) 0.3224(3) 0.2755(3) 0.0472(9) Uani 1 1 d . . . . .
H29A H 0.3381 0.2653 0.2491 0.057 Uiso 1 1 calc R U . . .
H29B H 0.4486 0.3344 0.2075 0.057 Uiso 1 1 calc R U . . .
C3 C 0.5152(3) 0.2713(3) 0.3594(3) 0.0338(7) Uani 1 1 d . . . . .
C4 C 0.4786(4) 0.1984(3) 0.4320(3) 0.0417(8) Uani 1 1 d . . . . .
H4 H 0.3894 0.1797 0.4277 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5712(6) 0.1537(4) 0.5098(4) 0.0664(14) Uani 1 1 d . . . . .
H5 H 0.5463 0.1037 0.5589 0.080 Uiso 1 1 calc R U . . .
C6 C 0.7011(7) 0.1819(4) 0.5163(5) 0.095(2) Uani 1 1 d . . . . .
H6 H 0.7657 0.1515 0.5700 0.113 Uiso 1 1 calc R U . . .
C7 C 0.7352(5) 0.2530(5) 0.4455(6) 0.091(2) Uani 1 1 d . . . . .
H7 H 0.8243 0.2726 0.4504 0.110 Uiso 1 1 calc R U . . .
C8 C 0.6436(4) 0.2972(3) 0.3670(4) 0.0606(12) Uani 1 1 d . . . . .
H8 H 0.6698 0.3462 0.3175 0.073 Uiso 1 1 calc R U . . .
C9 C 0.8009(3) 0.6665(2) 0.3782(2) 0.0228(6) Uani 1 1 d . . . . .
C10 C 0.8590(3) 0.6441(3) 0.4873(2) 0.0248(6) Uani 1 1 d . . . . .
H10 H 0.8706 0.5662 0.5014 0.030 Uiso 1 1 calc R U . . .
C11 C 0.8996(3) 0.7347(3) 0.5745(3) 0.0296(7) Uani 1 1 d . . . . .
H11 H 0.9414 0.7199 0.6485 0.036 Uiso 1 1 calc R U . . .
C12 C 0.8794(3) 0.8471(3) 0.5540(3) 0.0318(7) Uani 1 1 d . . . . .
C13 C 0.8193(3) 0.8710(3) 0.4464(3) 0.0326(7) Uani 1 1 d . . . . .
H13 H 0.8057 0.9489 0.4333 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7795(3) 0.7799(3) 0.3589(3) 0.0275(6) Uani 1 1 d . . . . .
H14 H 0.7374 0.7949 0.2850 0.033 Uiso 1 1 calc R U . . .
C15 C 0.9433(3) 0.6017(2) 0.1567(3) 0.0242(6) Uani 1 1 d . . . . .
C16 C 0.8971(3) 0.5949(3) 0.0396(3) 0.0298(7) Uani 1 1 d . . . . .
H16 H 0.8338 0.5361 0.0001 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9441(3) 0.6747(3) -0.0189(3) 0.0348(8) Uani 1 1 d . . . . .
H17 H 0.9124 0.6705 -0.0993 0.042 Uiso 1 1 calc R U . . .
C18 C 1.0364(3) 0.7609(3) 0.0366(3) 0.0379(8) Uani 1 1 d . . . . .
C19 C 1.0824(3) 0.7652(3) 0.1542(3) 0.0398(8) Uani 1 1 d . . . . .
H19 H 1.1465 0.8233 0.1934 0.048 Uiso 1 1 calc R U . . .
C20 C 1.0364(3) 0.6859(3) 0.2150(3) 0.0349(7) Uani 1 1 d . . . . .
H20 H 1.0682 0.6895 0.2953 0.042 Uiso 1 1 calc R U . . .
C21 C 1.0890(4) 0.8460(3) -0.0288(4) 0.0562(11) Uani 1 1 d . . . . .
H21A H 1.1495 0.8076 -0.0724 0.084 Uiso 1 1 calc R U . . .
H21B H 1.1344 0.9118 0.0253 0.084 Uiso 1 1 calc R U . . .
H21C H 1.0175 0.8741 -0.0819 0.084 Uiso 1 1 calc R U . . .
C22 C 0.4594(3) 0.6923(3) 0.0138(3) 0.0324(7) Uani 1 1 d . . . . .
H22A H 0.5173 0.6392 -0.0215 0.039 Uiso 1 1 calc R U . . .
H22B H 0.3896 0.7102 -0.0488 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5352(3) 0.8024(3) 0.0687(3) 0.0280(7) Uani 1 1 d . . . . .
C24 C 0.4851(4) 0.8895(3) 0.1357(3) 0.0439(9) Uani 1 1 d . . . . .
H24 H 0.3996 0.8796 0.1484 0.053 Uiso 1 1 calc R U . . .
C25 C 0.5578(5) 0.9904(3) 0.1842(4) 0.0579(11) Uani 1 1 d . . . . .
H25 H 0.5220 1.0494 0.2297 0.069 Uiso 1 1 calc R U . . .
C26 C 0.6819(4) 1.0064(3) 0.1673(3) 0.0522(10) Uani 1 1 d . . . . .
H26 H 0.7316 1.0760 0.2014 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7334(4) 0.9222(3) 0.1014(3) 0.0437(9) Uani 1 1 d . . . . .
H27 H 0.8189 0.9331 0.0892 0.052 Uiso 1 1 calc R U . . .
C28 C 0.6605(3) 0.8205(3) 0.0523(3) 0.0334(7) Uani 1 1 d . . . . .
H28 H 0.6970 0.7621 0.0065 0.040 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 C1 1.915(3) . ?
Se1 C22 1.969(3) . ?
Se2 C30 1.947(3) . ?
Se2 C29 1.930(4) . ?
Cl1 C12 1.742(3) . ?
S2 O1 1.430(2) . ?
S2 O2 1.425(2) . ?
S2 N3 1.667(2) . ?
S2 C15 1.755(3) . ?
C1 C2 1.326(4) . ?
C1 C30 1.486(4) . ?
C2 H2 0.9500 . ?
C2 N3 1.439(3) . ?
N3 C9 1.438(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C3 1.516(5) . ?
C3 C4 1.395(5) . ?
C3 C8 1.363(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.354(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(4) . ?
C9 C14 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(4) . ?
C12 C13 1.388(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(4) . ?
C15 C20 1.382(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(5) . ?
C18 C19 1.390(5) . ?
C18 C21 1.504(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.493(4) . ?
C23 C24 1.386(5) . ?
C23 C28 1.389(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.364(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(5) . ?
C28 H28 0.9500 . ?

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
C1 Se1 C22 101.40(12) . . ?
C29 Se2 C30 98.03(15) . . ?
O1 S2 N3 105.31(13) . . ?
O1 S2 C15 108.96(14) . . ?
O2 S2 O1 120.18(14) . . ?
O2 S2 N3 106.92(13) . . ?
O2 S2 C15 108.35(14) . . ?
N3 S2 C15 106.28(12) . . ?
C2 C1 Se1 121.1(2) . . ?
C2 C1 C30 124.9(2) . . ?
C30 C1 Se1 113.94(19) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 N3 121.5(3) . . ?
N3 C2 H2 119.3 . . ?
C2 N3 S2 113.82(19) . . ?
C9 N3 S2 116.67(18) . . ?
C9 N3 C2 118.7(2) . . ?
Se2 C30 H30A 108.7 . . ?
Se2 C30 H30B 108.7 . . ?
C1 C30 Se2 114.2(2) . . ?
C1 C30 H30A 108.7 . . ?
C1 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
Se2 C29 H29A 108.6 . . ?
Se2 C29 H29B 108.6 . . ?
H29A C29 H29B 107.5 . . ?
C3 C29 Se2 114.8(2) . . ?
C3 C29 H29A 108.6 . . ?
C3 C29 H29B 108.6 . . ?
C4 C3 C29 119.9(3) . . ?
C8 C3 C29 121.0(3) . . ?
C8 C3 C4 119.0(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(5) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.5(5) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(5) . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C7 120.4(5) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 N3 119.3(2) . . ?
C14 C9 N3 120.7(2) . . ?
C14 C9 C10 120.0(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 Cl1 119.3(2) . . ?
C11 C12 C13 121.2(3) . . ?
C13 C12 Cl1 119.5(2) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13 120.5 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.3(3) . . ?
C13 C14 H14 119.9 . . ?
C16 C15 S2 119.9(2) . . ?
C20 C15 S2 119.0(2) . . ?
C20 C15 C16 121.1(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 118.4(3) . . ?
C17 C18 C21 121.0(4) . . ?
C19 C18 C21 120.5(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C19 118.9(3) . . ?
C15 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Se1 C22 H22A 108.5 . . ?
Se1 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 Se1 115.0(2) . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C24 C23 C22 122.4(3) . . ?
C24 C23 C28 117.8(3) . . ?
C28 C23 C22 119.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.2(3) . . ?
C27 C28 H28 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 C1 C2 N3 172.27(19) . . . . ?
Se1 C1 C30 Se2 44.8(3) . . . . ?
Se1 C22 C23 C24 -51.4(4) . . . . ?
Se1 C22 C23 C28 129.1(3) . . . . ?
Se2 C29 C3 C4 88.0(4) . . . . ?
Se2 C29 C3 C8 -90.7(4) . . . . ?
Cl1 C12 C13 C14 179.6(3) . . . . ?
S2 N3 C9 C10 -72.5(3) . . . . ?
S2 N3 C9 C14 108.1(3) . . . . ?
S2 C15 C16 C17 177.7(2) . . . . ?
S2 C15 C20 C19 -177.8(2) . . . . ?
O1 S2 N3 C2 -42.7(2) . . . . ?
O1 S2 N3 C9 173.37(19) . . . . ?
O1 S2 C15 C16 18.9(3) . . . . ?
O1 S2 C15 C20 -162.6(2) . . . . ?
O2 S2 N3 C2 -171.6(2) . . . . ?
O2 S2 N3 C9 44.5(2) . . . . ?
O2 S2 C15 C16 151.3(2) . . . . ?
O2 S2 C15 C20 -30.2(3) . . . . ?
C1 C2 N3 S2 150.1(2) . . . . ?
C1 C2 N3 C9 -66.7(4) . . . . ?
C2 C1 C30 Se2 -138.4(3) . . . . ?
C2 N3 C9 C10 145.4(3) . . . . ?
C2 N3 C9 C14 -34.1(4) . . . . ?
N3 S2 C15 C16 -94.1(2) . . . . ?
N3 S2 C15 C20 84.4(3) . . . . ?
N3 C9 C10 C11 178.1(3) . . . . ?
N3 C9 C14 C13 -178.6(3) . . . . ?
C30 C1 C2 N3 -4.3(5) . . . . ?
C29 C3 C4 C5 -178.7(3) . . . . ?
C29 C3 C8 C7 178.1(4) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C4 C3 C8 C7 -0.6(6) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C5 C6 C7 C8 -0.4(8) . . . . ?
C6 C7 C8 C3 0.8(8) . . . . ?
C8 C3 C4 C5 0.0(5) . . . . ?
C9 C10 C11 C12 1.7(4) . . . . ?
C10 C9 C14 C13 2.0(4) . . . . ?
C10 C11 C12 Cl1 180.0(2) . . . . ?
C10 C11 C12 C13 -0.4(5) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C12 C13 C14 C9 -0.7(5) . . . . ?
C14 C9 C10 C11 -2.4(4) . . . . ?
C15 S2 N3 C2 72.9(2) . . . . ?
C15 S2 N3 C9 -71.1(2) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C16 C15 C20 C19 0.6(5) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C16 C17 C18 C21 178.7(3) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C19 C20 C15 0.1(5) . . . . ?
C20 C15 C16 C17 -0.8(4) . . . . ?
C21 C18 C19 C20 -178.8(3) . . . . ?
C22 C23 C24 C25 -179.5(3) . . . . ?
C22 C23 C28 C27 179.6(3) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C24 C23 C28 C27 0.1(5) . . . . ?
C24 C25 C26 C27 0.4(6) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C26 C27 C28 C23 0.1(5) . . . . ?
C28 C23 C24 C25 -0.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
