#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/46/7234670.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_7234670
loop_
_publ_author_name
'Jingyun Tan'
'Yujin Zhang'
'Meirong Zhang'
'Xiaohe Tian'
'Yiming Wang'
'Shengli Li'
'Chuankui Wang'
'Hongping Zhou'
'Jiaxiang Yang'
'Yupeng Tian'
'Jieying Wu'
_publ_section_title
;
 Small molecules of chalcone derivatives with high two-photon absorption
 activities in the near-IR region
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3256
_journal_page_last               3267
_journal_paper_doi               10.1039/C6TC00382F
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C28 H26 N2 O3 S'
_chemical_formula_sum            'C28 H26 N2 O3 S'
_chemical_formula_weight         470.57
_chemical_melting_point          435
_chemical_name_systematic
; 
(E)-3-(5-(bis(4-ethoxyphenyl)amino)thiophen-2-yl)-1-
(pyridin-3-yl)prop-2-en-1-one 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                100.884(6)
_cell_angle_beta                 101.591(5)
_cell_angle_gamma                106.300(5)
_cell_formula_units_Z            2
_cell_length_a                   9.185(4)
_cell_length_b                   11.757(5)
_cell_length_c                   12.715(5)
_cell_measurement_reflns_used    1046
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.63
_cell_measurement_theta_min      2.40
_cell_volume                     1246.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9387
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.9684
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0549P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                2156
_reflns_number_total             4586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-3256.cif
_cod_data_source_block           OC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1246.3(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234670
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.3442(5) 1.1590(3) 0.9956(3) 0.1001(12) Uani 1 1 d . . .
H1 H 1.4321 1.1612 1.0482 0.120 Uiso 1 1 calc R . .
C2 C 1.3675(4) 1.2050(4) 0.9070(3) 0.1112(14) Uani 1 1 d . . .
H2 H 1.4686 1.2357 0.8992 0.133 Uiso 1 1 calc R . .
C3 C 1.2398(4) 1.2052(3) 0.8298(3) 0.0948(11) Uani 1 1 d . . .
H3 H 1.2533 1.2368 0.7694 0.114 Uiso 1 1 calc R . .
C4 C 1.0916(4) 1.1580(3) 0.8428(2) 0.0649(8) Uani 1 1 d . . .
C5 C 1.0810(4) 1.1106(3) 0.9334(3) 0.0772(9) Uani 1 1 d . . .
H5 H 0.9810 1.0754 0.9415 0.093 Uiso 1 1 calc R . .
C6 C 0.9533(4) 1.1632(3) 0.7614(3) 0.0690(9) Uani 1 1 d . . .
C7 C 0.7950(4) 1.0877(3) 0.7573(2) 0.0672(8) Uani 1 1 d . . .
H7 H 0.7817 1.0330 0.8015 0.081 Uiso 1 1 calc R . .
C8 C 0.6688(4) 1.0970(3) 0.6897(3) 0.0714(9) Uani 1 1 d . . .
H8 H 0.6905 1.1525 0.6470 0.086 Uiso 1 1 calc R . .
C9 C 0.5064(4) 1.0337(3) 0.6746(2) 0.0673(8) Uani 1 1 d . A .
C10 C 0.3796(4) 1.0443(3) 0.6042(3) 0.0828(10) Uani 1 1 d . . .
H10 H 0.3909 1.0974 0.5583 0.099 Uiso 1 1 calc R . .
C11 C 0.2324(4) 0.9703(3) 0.6059(3) 0.0840(10) Uani 1 1 d . . .
H11 H 0.1372 0.9690 0.5624 0.101 Uiso 1 1 calc R . .
C12 C 0.2450(3) 0.8992(3) 0.6796(2) 0.0657(8) Uani 1 1 d . A .
C13 C -0.0343(4) 0.7792(3) 0.6403(3) 0.0671(8) Uani 1 1 d . A .
C14 C -0.0800(4) 0.7371(3) 0.5250(3) 0.0769(10) Uani 1 1 d . . .
H14 H -0.0042 0.7363 0.4863 0.092 Uiso 1 1 calc R . .
C15 C -0.2362(4) 0.6967(3) 0.4681(3) 0.0766(9) Uani 1 1 d . . .
H15 H -0.2654 0.6701 0.3909 0.092 Uiso 1 1 calc R . .
C16 C -0.3507(4) 0.6952(3) 0.5238(3) 0.0651(8) Uani 1 1 d . . .
C17 C -0.3063(4) 0.7379(3) 0.6378(3) 0.0697(9) Uani 1 1 d . . .
H17 H -0.3822 0.7388 0.6762 0.084 Uiso 1 1 calc R . .
C18 C -0.1483(4) 0.7795(3) 0.6953(3) 0.0692(9) Uani 1 1 d . . .
H18 H -0.1191 0.8082 0.7724 0.083 Uiso 1 1 calc R . .
C19 C -0.6248(4) 0.6400(3) 0.5131(3) 0.0890(11) Uani 1 1 d . . .
H19A H -0.6189 0.7207 0.5533 0.107 Uiso 1 1 calc R . .
H19B H -0.6141 0.5911 0.5658 0.107 Uiso 1 1 calc R . .
C20 C -0.7799(4) 0.5797(3) 0.4261(3) 0.0942(11) Uani 1 1 d . . .
H20A H -0.7917 0.6307 0.3765 0.141 Uiso 1 1 calc R . .
H20B H -0.8641 0.5684 0.4614 0.141 Uiso 1 1 calc R . .
H20C H -0.7830 0.5013 0.3849 0.141 Uiso 1 1 calc R . .
C21 C 0.1622(3) 0.7506(3) 0.7843(3) 0.0644(8) Uani 1 1 d . A .
C22 C 0.1535(4) 0.6308(3) 0.7524(3) 0.0776(10) Uani 1 1 d . . .
H22 H 0.1305 0.5928 0.6771 0.093 Uiso 1 1 calc R . .
C23 C 0.1781(4) 0.5648(3) 0.8294(3) 0.0940(11) Uani 1 1 d . A .
H23 H 0.1711 0.4830 0.8066 0.113 Uiso 1 1 calc R . .
C24 C 0.2132(4) 0.6225(4) 0.9402(4) 0.0863(11) Uani 1 1 d . . .
C25 C 0.2228(4) 0.7414(5) 0.9735(3) 0.0897(11) Uani 1 1 d . A .
H25 H 0.2472 0.7798 1.0488 0.108 Uiso 1 1 calc R . .
C26 C 0.1963(4) 0.8051(3) 0.8956(3) 0.0816(10) Uani 1 1 d . . .
H26 H 0.2017 0.8864 0.9187 0.098 Uiso 1 1 calc R A .
C27 C 0.2490(11) 0.5576(13) 1.1072(13) 0.106(4) Uani 0.487(18) 1 d P A 1
H27A H 0.1523 0.5699 1.1179 0.127 Uiso 0.487(18) 1 calc PR A 1
H27B H 0.3358 0.6330 1.1451 0.127 Uiso 0.487(18) 1 calc PR A 1
C28 C 0.274(6) 0.455(3) 1.153(4) 0.134(7) Uani 0.487(18) 1 d P A 1
H28A H 0.3199 0.4092 1.1063 0.200 Uiso 0.487(18) 1 calc PR A 1
H28B H 0.1750 0.4014 1.1554 0.200 Uiso 0.487(18) 1 calc PR A 1
H28C H 0.3439 0.4872 1.2268 0.200 Uiso 0.487(18) 1 calc PR A 1
C27' C 0.2441(14) 0.4678(13) 1.0223(13) 0.116(5) Uani 0.513(18) 1 d P A 2
H27C H 0.3075 0.4540 0.9719 0.139 Uiso 0.513(18) 1 calc PR A 2
H27D H 0.1380 0.4099 0.9905 0.139 Uiso 0.513(18) 1 calc PR A 2
C28' C 0.314(7) 0.454(4) 1.134(3) 0.175(16) Uani 0.513(18) 1 d P A 2
H28D H 0.4246 0.5006 1.1577 0.262 Uiso 0.513(18) 1 calc PR A 2
H28E H 0.2996 0.3694 1.1295 0.262 Uiso 0.513(18) 1 calc PR A 2
H28F H 0.2632 0.4847 1.1865 0.262 Uiso 0.513(18) 1 calc PR A 2
N1 N 1.2048(4) 1.1119(3) 1.0106(2) 0.0899(9) Uani 1 1 d . . .
N2 N 0.1270(3) 0.8147(2) 0.7024(2) 0.0766(8) Uani 1 1 d . . .
O1 O 0.9773(3) 1.2315(2) 0.70022(19) 0.1016(8) Uani 1 1 d . . .
O2 O -0.5029(3) 0.6504(2) 0.45878(17) 0.0824(7) Uani 1 1 d . . .
O3 O 0.2396(10) 0.5258(11) 0.9902(9) 0.098(4) Uani 0.487(18) 1 d P A 1
O3' O 0.2426(8) 0.5910(9) 1.0421(7) 0.083(3) Uani 0.513(18) 1 d P A 2
S1 S 0.43952(9) 0.92713(7) 0.74736(7) 0.0667(3) Uani 1 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'
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
N1 C1 C2 123.7(4) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C1 C2 C3 119.1(4) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C2 C3 C4 119.2(3) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C5 117.0(3) . .
C3 C4 C6 119.1(3) . .
C5 C4 C6 123.9(3) . .
N1 C5 C4 124.4(3) . .
N1 C5 H5 117.8 . .
C4 C5 H5 117.8 . .
O1 C6 C7 122.3(3) . .
O1 C6 C4 118.4(3) . .
C7 C6 C4 119.3(3) . .
C8 C7 C6 120.1(3) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C7 C8 C9 128.9(3) . .
C7 C8 H8 115.6 . .
C9 C8 H8 115.6 . .
C10 C9 C8 127.7(3) . .
C10 C9 S1 109.2(2) . .
C8 C9 S1 123.2(2) . .
C9 C10 C11 115.5(3) . .
C9 C10 H10 122.2 . .
C11 C10 H10 122.2 . .
C12 C11 C10 111.8(3) . .
C12 C11 H11 124.1 . .
C10 C11 H11 124.1 . .
N2 C12 C11 128.5(3) . .
N2 C12 S1 120.1(2) . .
C11 C12 S1 111.4(2) . .
C18 C13 C14 118.7(3) . .
C18 C13 N2 119.8(3) . .
C14 C13 N2 121.4(3) . .
C15 C14 C13 120.3(3) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 120.9(3) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
O2 C16 C17 124.9(3) . .
O2 C16 C15 115.9(3) . .
C17 C16 C15 119.2(3) . .
C16 C17 C18 119.9(3) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C13 C18 C17 121.0(3) . .
C13 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
O2 C19 C20 108.1(3) . .
O2 C19 H19A 110.1 . .
C20 C19 H19A 110.1 . .
O2 C19 H19B 110.1 . .
C20 C19 H19B 110.1 . .
H19A C19 H19B 108.4 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C26 118.4(3) . .
C22 C21 N2 120.3(3) . .
C26 C21 N2 121.2(3) . .
C21 C22 C23 121.5(3) . .
C21 C22 H22 119.2 . .
C23 C22 H22 119.2 . .
C24 C23 C22 118.5(4) . .
C24 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
C25 C24 C23 120.8(3) . .
C25 C24 O3' 102.1(5) . .
C23 C24 O3' 137.0(6) . .
C25 C24 O3 138.4(6) . .
C23 C24 O3 100.7(6) . .
O3' C24 O3 36.7(3) . .
C24 C25 C26 119.7(4) . .
C24 C25 H25 120.1 . .
C26 C25 H25 120.1 . .
C21 C26 C25 121.0(3) . .
C21 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
O3 C27 C28 107.8(18) . .
O3 C27 H27A 110.2 . .
C28 C27 H27A 110.2 . .
O3 C27 H27B 110.2 . .
C28 C27 H27B 110.2 . .
H27A C27 H27B 108.5 . .
O3' C27' C28' 105.0(19) . .
O3' C27' H27C 110.7 . .
C28' C27' H27C 110.7 . .
O3' C27' H27D 110.8 . .
C28' C27' H27D 110.8 . .
H27C C27' H27D 108.8 . .
C27' C28' H28D 109.5 . .
C27' C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
C27' C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
C1 N1 C5 116.5(3) . .
C12 N2 C13 122.1(2) . .
C12 N2 C21 120.8(2) . .
C13 N2 C21 116.9(2) . .
C16 O2 C19 117.7(3) . .
C27 O3 C24 110.4(12) . .
C24 O3' C27' 109.5(11) . .
C12 S1 C9 92.03(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.312(4) .
C1 C2 1.367(4) .
C1 H1 0.9300 .
C2 C3 1.371(4) .
C2 H2 0.9300 .
C3 C4 1.375(4) .
C3 H3 0.9300 .
C4 C5 1.380(4) .
C4 C6 1.493(4) .
C5 N1 1.338(4) .
C5 H5 0.9300 .
C6 O1 1.226(3) .
C6 C7 1.460(4) .
C7 C8 1.342(4) .
C7 H7 0.9300 .
C8 C9 1.422(4) .
C8 H8 0.9300 .
C9 C10 1.371(4) .
C9 S1 1.743(3) .
C10 C11 1.395(4) .
C10 H10 0.9300 .
C11 C12 1.377(4) .
C11 H11 0.9300 .
C12 N2 1.369(4) .
C12 S1 1.728(3) .
C13 C18 1.372(4) .
C13 C14 1.391(4) .
C13 N2 1.432(4) .
C14 C15 1.371(4) .
C14 H14 0.9300 .
C15 C16 1.379(4) .
C15 H15 0.9300 .
C16 O2 1.369(3) .
C16 C17 1.375(4) .
C17 C18 1.385(4) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O2 1.419(3) .
C19 C20 1.504(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.364(4) .
C21 C26 1.370(4) .
C21 N2 1.433(3) .
C22 C23 1.382(4) .
C22 H22 0.9300 .
C23 C24 1.373(5) .
C23 H23 0.9300 .
C24 C25 1.354(5) .
C24 O3' 1.409(10) .
C24 O3 1.456(11) .
C25 C26 1.374(4) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 O3 1.44(2) .
C27 C28 1.49(4) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C27' O3' 1.43(2) .
C27' C28' 1.49(5) .
C27' H27C 0.9700 .
C27' H27D 0.9700 .
C28' H28D 0.9600 .
C28' H28E 0.9600 .
C28' H28F 0.9600 .
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
N1 C1 C2 C3 1.5(6) . . . .
C1 C2 C3 C4 -0.7(6) . . . .
C2 C3 C4 C5 -1.2(5) . . . .
C2 C3 C4 C6 177.4(3) . . . .
C3 C4 C5 N1 2.6(5) . . . .
C6 C4 C5 N1 -175.9(3) . . . .
C3 C4 C6 O1 -15.3(5) . . . .
C5 C4 C6 O1 163.2(3) . . . .
C3 C4 C6 C7 164.8(3) . . . .
C5 C4 C6 C7 -16.7(5) . . . .
O1 C6 C7 C8 -4.2(5) . . . .
C4 C6 C7 C8 175.7(3) . . . .
C6 C7 C8 C9 -179.1(3) . . . .
C7 C8 C9 C10 -179.4(3) . . . .
C7 C8 C9 S1 0.8(5) . . . .
C8 C9 C10 C11 179.7(3) . . . .
S1 C9 C10 C11 -0.5(4) . . . .
C9 C10 C11 C12 -0.3(5) . . . .
C10 C11 C12 N2 -178.9(3) . . . .
C10 C11 C12 S1 0.9(4) . . . .
C18 C13 C14 C15 -0.1(5) . . . .
N2 C13 C14 C15 176.1(3) . . . .
C13 C14 C15 C16 -1.1(5) . . . .
C14 C15 C16 O2 -178.5(3) . . . .
C14 C15 C16 C17 1.8(5) . . . .
O2 C16 C17 C18 179.1(3) . . . .
C15 C16 C17 C18 -1.3(5) . . . .
C14 C13 C18 C17 0.6(5) . . . .
N2 C13 C18 C17 -175.7(3) . . . .
C16 C17 C18 C13 0.1(5) . . . .
C26 C21 C22 C23 0.0(5) . . . .
N2 C21 C22 C23 -176.3(3) . . . .
C21 C22 C23 C24 -0.5(5) . . . .
C22 C23 C24 C25 0.3(5) . . . .
C22 C23 C24 O3' 178.4(5) . . . .
C22 C23 C24 O3 -176.4(5) . . . .
C23 C24 C25 C26 0.3(6) . . . .
O3' C24 C25 C26 -178.3(4) . . . .
O3 C24 C25 C26 175.4(6) . . . .
C22 C21 C26 C25 0.6(5) . . . .
N2 C21 C26 C25 176.9(3) . . . .
C24 C25 C26 C21 -0.8(5) . . . .
C2 C1 N1 C5 -0.2(6) . . . .
C4 C5 N1 C1 -1.9(5) . . . .
C11 C12 N2 C13 6.4(5) . . . .
S1 C12 N2 C13 -173.3(2) . . . .
C11 C12 N2 C21 -178.7(3) . . . .
S1 C12 N2 C21 1.6(4) . . . .
C18 C13 N2 C12 -130.2(3) . . . .
C14 C13 N2 C12 53.7(4) . . . .
C18 C13 N2 C21 54.8(4) . . . .
C14 C13 N2 C21 -121.4(3) . . . .
C22 C21 N2 C12 -104.7(4) . . . .
C26 C21 N2 C12 79.1(4) . . . .
C22 C21 N2 C13 70.4(4) . . . .
C26 C21 N2 C13 -105.8(3) . . . .
C17 C16 O2 C19 -4.1(4) . . . .
C15 C16 O2 C19 176.2(3) . . . .
C20 C19 O2 C16 -175.4(2) . . . .
C28 C27 O3 C24 179(2) . . . .
C25 C24 O3 C27 15.4(11) . . . .
C23 C24 O3 C27 -168.9(6) . . . .
O3' C24 O3 C27 5.1(7) . . . .
C25 C24 O3' C27' -177.3(6) . . . .
C23 C24 O3' C27' 4.3(10) . . . .
O3 C24 O3' C27' -4.3(9) . . . .
C28' C27' O3' C24 166(2) . . . .
N2 C12 S1 C9 178.8(3) . . . .
C11 C12 S1 C9 -1.0(3) . . . .
C10 C9 S1 C12 0.8(3) . . . .
C8 C9 S1 C12 -179.4(3) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 132603088
