#------------------------------------------------------------------------------
#$Date: 2022-07-26 03:47:06 +0300 (Tue, 26 Jul 2022) $
#$Revision: 276938 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/87/7158796.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7158796
loop_
_publ_author_name
'Tan, Xiao-Ju'
'Zhao, Kun'
'Zhong, Xue-Fang'
'Yang, Lan'
'Dong, Yi-Ming'
'Wang, Tian-Mi'
'Yu, Shengping'
'Zhao, Zhi-Gang'
'Li, Xiao-Xiao'
_publ_section_title
;
 Synthesis of 1,2-diselenides via potassium persulfate mediated
 diselenation of allenamides with diselenides.
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB00964A
_journal_year                    2022
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-04-13 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                97.872(2)
_cell_angle_beta                 101.392(2)
_cell_angle_gamma                91.286(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5442(4)
_cell_length_b                   11.6339(5)
_cell_length_c                   11.9876(6)
_cell_measurement_reflns_used    7581
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.340
_cell_measurement_theta_min      2.303
_cell_volume                     1426.11(11)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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)'
_diffrn_ambient_temperature      150.0
_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_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_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_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
_refine_diff_density_max         1.062
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.096
_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_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0421
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4939
_reflns_number_total             6470
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob00964a2.cif
_cod_data_source_block           mo_lxx_0628_150k_0m_a
_cod_database_code               7158796
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.579
_shelx_estimated_absorpt_t_min   0.331
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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_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_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) . . . . ?
