#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/63/7226329.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_7226329
loop_
_publ_author_name
'Kuz'mina, Lyudmila G.'
'Vedernikov, Artem I.'
'Howard, Judith A. K.'
'Bezzubov, Stanislav I.'
'Alfimov, Michael V.'
'Gromov, Sergey P.'
_publ_section_title
;
 Peculiarities of styryl dyes of the benzoselenazole series crystal
 packings and their influence on solid phase [2 + 2] photocycloaddition
 reaction with single crystal retention
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              7506
_journal_paper_doi               10.1039/C6CE01426G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C19 H20 N O2 Se, C7 H7 O3 S, C3 H3 O, H2 O'
_chemical_formula_sum            'C29 H32 N O7 S Se'
_chemical_formula_weight         617.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-10-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-04-17 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                109.055(5)
_cell_angle_beta                 92.175(4)
_cell_angle_gamma                96.618(4)
_cell_formula_units_Z            2
_cell_length_a                   7.2613(3)
_cell_length_b                   12.9355(7)
_cell_length_c                   15.3053(9)
_cell_measurement_reflns_used    5432
_cell_measurement_temperature    120.15
_cell_measurement_theta_max      2.6
_cell_measurement_theta_min      28.0
_cell_volume                     1345.40(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'CCD Bruker-8 Venture'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11984
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.53
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.523
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8444
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0391P)²+0.3822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                5193
_reflns_number_total             6092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01426g1.cif
_cod_data_source_block           se
_cod_depositor_comments
'Adding full bibliography for 7226322--7226329.cif.'
_cod_original_cell_volume        1345.40(12)
_cod_database_code               7226329
_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:
 C18(H18A,H18B)
2.b Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C7T(H7TA,H7TB,
 H7TC)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C15(H15), C14(H14), C2(H2), C3(H3), C9(H9), C8(H8),
 C5(H5), C2T(H2T), C3T(H3T), C5T(H5T), C6T(H6T), C1S(H1SA), C3S(H3S)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_refinement_flags_posn
Se1 Se 0.17355(3) 1.206436(19) 0.505078(17) 0.01396(8) Uani 1 d .
O1 O 0.4092(3) 0.66666(15) 0.70452(13) 0.0227(4) Uani 1 d .
O2 O 0.3872(3) 0.61599(14) 0.52883(12) 0.0191(4) Uani 1 d .
N1 N 0.2033(3) 1.05518(17) 0.33826(14) 0.0145(4) Uani 1 d .
C12 C 0.1345(3) 1.2378(2) 0.39452(17) 0.0138(5) Uani 1 d .
C17 C 0.0894(3) 1.3357(2) 0.38525(19) 0.0187(6) Uani 1 d .
H17 H 0.0715 1.3963 0.4380 0.022 Uiso 1 calc R
C16 C 0.0715(4) 1.3420(2) 0.29708(19) 0.0203(6) Uani 1 d .
H16 H 0.0423 1.4083 0.2891 0.024 Uiso 1 calc R
C15 C 0.0958(4) 1.2526(2) 0.2195(2) 0.0234(6) Uani 1 d .
H15 H 0.0834 1.2592 0.1596 0.028 Uiso 1 calc R
C14 C 0.1376(4) 1.1543(2) 0.22797(19) 0.0213(6) Uani 1 d .
H14 H 0.1519 1.0931 0.1750 0.026 Uiso 1 calc R
C13 C 0.1581(3) 1.1487(2) 0.31762(18) 0.0145(5) Uani 1 d .
C1 C 0.2151(3) 1.06693(19) 0.42884(17) 0.0128(5) Uani 1 d .
C2 C 0.2545(3) 0.9803(2) 0.46260(17) 0.0144(5) Uani 1 d .
H2 H 0.2690 0.9107 0.4189 0.017 Uiso 1 calc R
C3 C 0.2720(3) 0.9926(2) 0.55326(17) 0.0145(5) Uani 1 d .
H3 H 0.2585 1.0632 0.5957 0.017 Uiso 1 calc R
C4 C 0.3093(3) 0.9084(2) 0.59217(17) 0.0135(5) Uani 1 d .
C9 C 0.3212(3) 0.9346(2) 0.68849(18) 0.0179(5) Uani 1 d .
H9 H 0.3063 1.0069 0.7269 0.021 Uiso 1 calc R
C8 C 0.3547(4) 0.8557(2) 0.72879(18) 0.0191(6) Uani 1 d .
H8 H 0.3622 0.8744 0.7943 0.023 Uiso 1 calc R
C7 C 0.3770(3) 0.7505(2) 0.67368(18) 0.0156(5) Uani 1 d .
C6 C 0.3644(3) 0.7224(2) 0.57570(18) 0.0150(5) Uani 1 d .
C5 C 0.3324(3) 0.8004(2) 0.53591(17) 0.0138(5) Uani 1 d .
H5 H 0.3257 0.7817 0.4704 0.017 Uiso 1 calc R
C11 C 0.4135(4) 0.6875(3) 0.80229(19) 0.0296(7) Uani 1 d .
H11A H 0.4280 0.6193 0.8151 0.044 Uiso 1 calc R
H11B H 0.2971 0.7133 0.8252 0.044 Uiso 1 calc R
H11C H 0.5184 0.7441 0.8336 0.044 Uiso 1 calc R
C10 C 0.3686(4) 0.5824(2) 0.42896(17) 0.0204(6) Uani 1 d .
H10A H 0.3930 0.5058 0.4027 0.031 Uiso 1 calc R
H10B H 0.4581 0.6304 0.4082 0.031 Uiso 1 calc R
H10C H 0.2421 0.5882 0.4081 0.031 Uiso 1 calc R
C18 C 0.2343(4) 0.9545(2) 0.26522(18) 0.0189(6) Uani 1 d .
H18A H 0.3263 0.9176 0.2893 0.023 Uiso 1 calc R
H18B H 0.2861 0.9738 0.2128 0.023 Uiso 1 calc R
C19 C 0.0560(4) 0.8763(2) 0.2311(2) 0.0313(7) Uani 1 d .
H19A H 0.0815 0.8091 0.1831 0.047 Uiso 1 calc R
H19B H -0.0336 0.9117 0.2052 0.047 Uiso 1 calc R
H19C H 0.0044 0.8572 0.2830 0.047 Uiso 1 calc R
S1 S 0.46199(9) 0.29037(5) 0.76580(4) 0.01651(14) Uani 1 d .
O11 O 0.5347(3) 0.22365(15) 0.68151(13) 0.0221(4) Uani 1 d .
O12 O 0.3017(2) 0.34057(16) 0.74830(14) 0.0252(4) Uani 1 d .
O13 O 0.4294(3) 0.23182(16) 0.83165(14) 0.0293(5) Uani 1 d .
C1T C 0.6405(3) 0.4015(2) 0.82216(17) 0.0149(5) Uani 1 d .
C2T C 0.8218(4) 0.3994(2) 0.79681(17) 0.0174(5) Uani 1 d .
H2T H 0.8511 0.3410 0.7450 0.021 Uiso 1 calc R
C3T C 0.9608(4) 0.4835(2) 0.84777(17) 0.0185(5) Uani 1 d .
H3T H 1.0847 0.4820 0.8301 0.022 Uiso 1 calc R
C4T C 0.9214(4) 0.5696(2) 0.92400(17) 0.0184(6) Uani 1 d .
C5T C 0.7375(4) 0.5718(2) 0.94692(18) 0.0210(6) Uani 1 d .
H5T H 0.7073 0.6315 0.9974 0.025 Uiso 1 calc R
C6T C 0.5983(4) 0.4884(2) 0.89723(18) 0.0188(6) Uani 1 d .
H6T H 0.4741 0.4905 0.9143 0.023 Uiso 1 calc R
C7T C 1.0726(4) 0.6584(2) 0.98102(19) 0.0273(7) Uani 1 d .
H7TA H 1.1836 0.6565 0.9464 0.041 Uiso 1 calc R
H7TB H 1.1029 0.6457 1.0393 0.041 Uiso 1 calc R
H7TC H 1.0296 0.7306 0.9944 0.041 Uiso 1 calc R
O1S O 0.2575(3) 0.11278(19) 0.93392(16) 0.0308(5) Uani 1 d .
H1S H 0.312(5) 0.149(3) 0.909(3) 0.052(13) Uiso 1 d .
C1S C 0.3091(4) -0.0261(2) 0.99785(18) 0.0221(6) Uani 1 d .
H1SA H 0.1783 -0.0447 0.9962 0.027 Uiso 1 calc R
C2S C 0.3806(4) 0.0584(2) 0.96623(18) 0.0210(6) Uani 1 d .
C3S C 0.5724(4) 0.0839(2) 0.96805(18) 0.0219(6) Uani 1 d .
H3S H 0.6227 0.1409 0.9459 0.026 Uiso 1 calc R
O1W O 0.1638(3) 0.43908(19) 0.61854(17) 0.0285(5) Uani 1 d .
H1WA H 0.201(6) 0.419(4) 0.659(3) 0.066(15) Uiso 1 d .
H1WB H 0.230(5) 0.495(3) 0.621(3) 0.048(12) Uiso 1 d .
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'
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
C1 Se1 C12 85.95(11) . .
C7 O1 C11 117.4(2) . .
C6 O2 C10 116.51(19) . .
C13 N1 C18 121.5(2) . .
C1 N1 C13 114.9(2) . .
C1 N1 C18 123.5(2) . .
C17 C12 Se1 127.6(2) . .
C13 C12 Se1 111.31(17) . .
C13 C12 C17 121.1(2) . .
C12 C17 H17 121.0 . .
C16 C17 C12 118.0(3) . .
C16 C17 H17 121.0 . .
C17 C16 H16 119.5 . .
C17 C16 C15 121.0(2) . .
C15 C16 H16 119.5 . .
C16 C15 H15 119.3 . .
C14 C15 C16 121.4(3) . .
C14 C15 H15 119.3 . .
C15 C14 H14 121.2 . .
C15 C14 C13 117.5(3) . .
C13 C14 H14 121.2 . .
C12 C13 N1 114.5(2) . .
C12 C13 C14 121.0(2) . .
C14 C13 N1 124.5(2) . .
N1 C1 Se1 113.29(17) . .
N1 C1 C2 122.8(2) . .
C2 C1 Se1 123.88(19) . .
C1 C2 H2 118.5 . .
C3 C2 C1 123.1(2) . .
C3 C2 H2 118.5 . .
C2 C3 H3 117.0 . .
C2 C3 C4 126.0(2) . .
C4 C3 H3 117.0 . .
C9 C4 C3 118.8(2) . .
C9 C4 C5 119.0(2) . .
C5 C4 C3 122.2(2) . .
C4 C9 H9 119.6 . .
C8 C9 C4 120.7(2) . .
C8 C9 H9 119.6 . .
C9 C8 H8 120.0 . .
C7 C8 C9 120.1(2) . .
C7 C8 H8 120.0 . .
O1 C7 C8 125.6(2) . .
O1 C7 C6 114.4(2) . .
C8 C7 C6 120.0(2) . .
O2 C6 C7 114.5(2) . .
O2 C6 C5 125.5(2) . .
C5 C6 C7 119.9(2) . .
C4 C5 H5 119.9 . .
C6 C5 C4 120.3(2) . .
C6 C5 H5 119.9 . .
O1 C11 H11A 109.5 . .
O1 C11 H11B 109.5 . .
O1 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O2 C10 H10A 109.5 . .
O2 C10 H10B 109.5 . .
O2 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N1 C18 H18A 109.4 . .
N1 C18 H18B 109.4 . .
N1 C18 C19 111.3(2) . .
H18A C18 H18B 108.0 . .
C19 C18 H18A 109.4 . .
C19 C18 H18B 109.4 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O11 S1 O13 112.63(12) . .
O11 S1 C1T 106.45(12) . .
O12 S1 O11 113.35(11) . .
O12 S1 O13 112.45(12) . .
O12 S1 C1T 106.09(12) . .
O13 S1 C1T 105.08(11) . .
C2T C1T S1 121.37(19) . .
C2T C1T C6T 119.8(2) . .
C6T C1T S1 118.7(2) . .
C1T C2T H2T 120.2 . .
C1T C2T C3T 119.6(2) . .
C3T C2T H2T 120.2 . .
C2T C3T H3T 119.4 . .
C4T C3T C2T 121.2(2) . .
C4T C3T H3T 119.4 . .
C3T C4T C5T 118.3(2) . .
C3T C4T C7T 121.2(3) . .
C5T C4T C7T 120.4(2) . .
C4T C5T H5T 119.5 . .
C6T C5T C4T 121.0(2) . .
C6T C5T H5T 119.5 . .
C1T C6T H6T 120.0 . .
C5T C6T C1T 120.0(2) . .
C5T C6T H6T 120.0 . .
C4T C7T H7TA 109.5 . .
C4T C7T H7TB 109.5 . .
C4T C7T H7TC 109.5 . .
H7TA C7T H7TB 109.5 . .
H7TA C7T H7TC 109.5 . .
H7TB C7T H7TC 109.5 . .
C2S O1S H1S 108(3) . .
C2S C1S H1SA 119.7 . .
C2S C1S C3S 120.6(3) . 2_657
C3S C1S H1SA 119.7 2_657 .
O1S C2S C1S 118.0(3) . .
O1S C2S C3S 122.8(2) . .
C3S C2S C1S 119.1(2) . .
C1S C3S H3S 119.9 2_657 .
C2S C3S C1S 120.3(3) . 2_657
C2S C3S H3S 119.9 . .
H1WA O1W H1WB 107(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 C12 1.883(2) .
Se1 C1 1.867(2) .
O1 C7 1.356(3) .
O1 C11 1.430(3) .
O2 C6 1.361(3) .
O2 C10 1.442(3) .
N1 C13 1.416(3) .
N1 C1 1.343(3) .
N1 C18 1.460(3) .
C12 C17 1.393(3) .
C12 C13 1.385(3) .
C17 H17 0.9500 .
C17 C16 1.381(4) .
C16 H16 0.9500 .
C16 C15 1.395(4) .
C15 H15 0.9500 .
C15 C14 1.385(4) .
C14 H14 0.9500 .
C14 C13 1.401(3) .
C1 C2 1.431(3) .
C2 H2 0.9500 .
C2 C3 1.343(3) .
C3 H3 0.9500 .
C3 C4 1.447(3) .
C4 C9 1.398(4) .
C4 C5 1.415(3) .
C9 H9 0.9500 .
C9 C8 1.391(4) .
C8 H8 0.9500 .
C8 C7 1.379(4) .
C7 C6 1.420(4) .
C6 C5 1.374(3) .
C5 H5 0.9500 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.508(4) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
S1 O11 1.4550(19) .
S1 O12 1.4533(19) .
S1 O13 1.456(2) .
S1 C1T 1.779(3) .
C1T C2T 1.387(4) .
C1T C6T 1.393(3) .
C2T H2T 0.9500 .
C2T C3T 1.394(4) .
C3T H3T 0.9500 .
C3T C4T 1.390(4) .
C4T C5T 1.394(4) .
C4T C7T 1.506(4) .
C5T H5T 0.9500 .
C5T C6T 1.385(4) .
C6T H6T 0.9500 .
C7T H7TA 0.9800 .
C7T H7TB 0.9800 .
C7T H7TC 0.9800 .
O1S H1S 0.78(4) .
O1S C2S 1.370(3) .
C1S H1SA 0.9500 .
C1S C2S 1.391(4) .
C1S C3S 1.392(4) 2_657
C2S C3S 1.390(4) .
C3S C1S 1.392(4) 2_657
C3S H3S 0.9500 .
O1W H1WA 0.79(4) .
O1W H1WB 0.80(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1S H1S O13 0.78(4) 2.00(4) 2.768(3) 173(4)
O1W H1WA O12 0.79(4) 2.11(4) 2.893(3) 171(4)
O1W H1WB O1 0.80(4) 2.37(4) 3.108(3) 152(4)
O1W H1WB O2 0.80(4) 2.63(4) 3.334(3) 147(3)
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_4
Se1 C12 C17 C16 178.36(19) . .
Se1 C12 C13 N1 0.7(3) . .
Se1 C12 C13 C14 -179.3(2) . .
Se1 C1 C2 C3 -2.5(4) . .
O1 C7 C6 O2 -0.1(3) . .
O1 C7 C6 C5 -179.9(2) . .
O2 C6 C5 C4 179.4(2) . .
N1 C1 C2 C3 177.9(2) . .
C12 Se1 C1 N1 1.39(18) . .
C12 Se1 C1 C2 -178.3(2) . .
C12 C17 C16 C15 0.7(4) . .
C17 C12 C13 N1 -179.9(2) . .
C17 C12 C13 C14 0.1(4) . .
C17 C16 C15 C14 0.3(4) . .
C16 C15 C14 C13 -1.1(4) . .
C15 C14 C13 N1 -179.0(2) . .
C15 C14 C13 C12 0.9(4) . .
C13 N1 C1 Se1 -1.4(3) . .
C13 N1 C1 C2 178.3(2) . .
C13 N1 C18 C19 -90.2(3) . .
C13 C12 C17 C16 -0.9(4) . .
C1 Se1 C12 C17 179.5(2) . .
C1 Se1 C12 C13 -1.12(18) . .
C1 N1 C13 C12 0.4(3) . .
C1 N1 C13 C14 -179.6(2) . .
C1 N1 C18 C19 89.8(3) . .
C1 C2 C3 C4 179.2(2) . .
C2 C3 C4 C9 -179.2(2) . .
C2 C3 C4 C5 0.1(4) . .
C3 C4 C9 C8 179.2(2) . .
C3 C4 C5 C6 -178.8(2) . .
C4 C9 C8 C7 0.1(4) . .
C9 C4 C5 C6 0.5(4) . .
C9 C8 C7 O1 -179.7(2) . .
C9 C8 C7 C6 -0.5(4) . .
C8 C7 C6 O2 -179.4(2) . .
C8 C7 C6 C5 0.8(4) . .
C7 C6 C5 C4 -0.9(4) . .
C5 C4 C9 C8 -0.2(4) . .
C11 O1 C7 C8 2.5(4) . .
C11 O1 C7 C6 -176.7(2) . .
C10 O2 C6 C7 177.8(2) . .
C10 O2 C6 C5 -2.5(4) . .
C18 N1 C13 C12 -179.5(2) . .
C18 N1 C13 C14 0.4(4) . .
C18 N1 C1 Se1 178.61(17) . .
C18 N1 C1 C2 -1.7(4) . .
S1 C1T C2T C3T -174.56(19) . .
S1 C1T C6T C5T 175.1(2) . .
O11 S1 C1T C2T -14.5(2) . .
O11 S1 C1T C6T 169.76(19) . .
O12 S1 C1T C2T -135.5(2) . .
O12 S1 C1T C6T 48.7(2) . .
O13 S1 C1T C2T 105.2(2) . .
O13 S1 C1T C6T -70.6(2) . .
C1T C2T C3T C4T 0.2(4) . .
C2T C1T C6T C5T -0.7(4) . .
C2T C3T C4T C5T -1.9(4) . .
C2T C3T C4T C7T 177.9(2) . .
C3T C4T C5T C6T 2.3(4) . .
C4T C5T C6T C1T -1.0(4) . .
C6T C1T C2T C3T 1.1(4) . .
C7T C4T C5T C6T -177.5(2) . .
O1S C2S C3S C1S 179.6(3) . 2_657
C1S C2S C3S C1S -0.7(4) . 2_657
C3S C1S C2S O1S -179.6(2) 2_657 .
C3S C1S C2S C3S 0.8(4) 2_657 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139202649
