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#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/72/7117235.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_7117235
loop_
_publ_author_name
'Tianyou Qin'
'Lu Cheng'
'Sean Xiao-An Zhang'
'Weiwei Liao'
_publ_section_title
;
 Stereoselective synthesis of organosulfur compounds incorporating
 N-aromatic heterocyclic motifs and quaternary carbon centers via a
 sulfa-Michael triggered tandem reaction
;
_journal_name_full               Chem.Commun.
_journal_page_first              9714
_journal_paper_doi               10.1039/C5cc01875G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C32 H24 N2 O S'
_chemical_formula_sum            'C32 H24 N2 O S'
_chemical_formula_weight         484.59
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-12 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                104.00(3)
_cell_angle_beta                 109.97(3)
_cell_angle_gamma                102.72(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4724(19)
_cell_length_b                   12.292(3)
_cell_length_c                   12.563(3)
_cell_measurement_reflns_used    9060
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.00
_cell_volume                     1258.3(7)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω 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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12455
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_correction_T_min  0.9799
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1079P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                3775
_reflns_number_total             5714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01875g3.cif
_cod_data_source_block           9q74c
_cod_original_cell_volume        1258.3(4)
_cod_database_code               7117235
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 0.6378(3) 0.0771(2) 0.1502(2) 0.0468(6) Uani 1 1 d . . .
H1 H 0.7041 0.0683 0.1110 0.056 Uiso 1 1 calc R . .
C2 C 0.5937(3) -0.0080(2) 0.1946(2) 0.0481(6) Uani 1 1 d . . .
H2 H 0.6275 -0.0738 0.1844 0.058 Uiso 1 1 calc R . .
C3 C 0.4955(2) 0.0046(2) 0.25686(19) 0.0423(5) Uani 1 1 d . . .
C4 C 0.4432(3) -0.0798(2) 0.3065(2) 0.0543(7) Uani 1 1 d . . .
H4 H 0.4737 -0.1472 0.2987 0.065 Uiso 1 1 calc R . .
C5 C 0.3492(3) -0.0632(3) 0.3653(3) 0.0622(8) Uani 1 1 d . . .
H5 H 0.3156 -0.1194 0.3972 0.075 Uiso 1 1 calc R . .
C6 C 0.3023(3) 0.0375(2) 0.3783(2) 0.0542(6) Uani 1 1 d . . .
H6 H 0.2383 0.0479 0.4193 0.065 Uiso 1 1 calc R . .
C7 C 0.3494(3) 0.1208(2) 0.3315(2) 0.0458(5) Uani 1 1 d . . .
H7 H 0.3174 0.1875 0.3410 0.055 Uiso 1 1 calc R . .
C8 C 0.4466(2) 0.10632(19) 0.26860(18) 0.0375(5) Uani 1 1 d . . .
C9 C 0.4981(2) 0.18818(19) 0.21482(18) 0.0359(5) Uani 1 1 d . . .
C10 C 0.4383(2) 0.29359(18) 0.21595(18) 0.0338(4) Uani 1 1 d . . .
H10 H 0.4515 0.3314 0.2985 0.041 Uiso 1 1 calc R . .
C11 C 0.2598(2) 0.25141(19) 0.13384(19) 0.0370(5) Uani 1 1 d . . .
C12 C 0.1941(3) 0.1603(2) 0.0228(2) 0.0506(6) Uani 1 1 d . . .
H12 H 0.2593 0.1249 -0.0033 0.061 Uiso 1 1 calc R . .
C13 C 0.0321(3) 0.1216(3) -0.0492(3) 0.0662(8) Uani 1 1 d . . .
H13 H -0.0106 0.0611 -0.1237 0.079 Uiso 1 1 calc R . .
C14 C -0.0660(3) 0.1727(3) -0.0107(3) 0.0686(9) Uani 1 1 d . . .
H14 H -0.1748 0.1462 -0.0589 0.082 Uiso 1 1 calc R . .
C15 C -0.0025(3) 0.2625(3) 0.0985(3) 0.0645(8) Uani 1 1 d . . .
H15 H -0.0681 0.2973 0.1247 0.077 Uiso 1 1 calc R . .
C16 C 0.1597(3) 0.3014(2) 0.1701(2) 0.0488(6) Uani 1 1 d . . .
H16 H 0.2019 0.3626 0.2440 0.059 Uiso 1 1 calc R . .
C17 C 0.5395(2) 0.38856(18) 0.18400(18) 0.0344(5) Uani 1 1 d . . .
C18 C 0.5097(3) 0.3390(2) 0.0556(2) 0.0431(5) Uani 1 1 d . . .
C19 C 0.7179(2) 0.42784(19) 0.27275(18) 0.0351(5) Uani 1 1 d . . .
C20 C 0.8487(2) 0.4940(2) 0.2481(2) 0.0393(5) Uani 1 1 d . . .
C21 C 0.8260(3) 0.5246(2) 0.1452(2) 0.0522(6) Uani 1 1 d . . .
H21 H 0.7237 0.5031 0.0857 0.063 Uiso 1 1 calc R . .
C22 C 0.9554(3) 0.5868(3) 0.1316(3) 0.0660(8) Uani 1 1 d . . .
H22 H 0.9396 0.6066 0.0625 0.079 Uiso 1 1 calc R . .
C23 C 1.1072(3) 0.6197(3) 0.2193(3) 0.0695(9) Uani 1 1 d . . .
H23 H 1.1940 0.6590 0.2082 0.083 Uiso 1 1 calc R . .
C24 C 1.1304(3) 0.5943(3) 0.3237(3) 0.0647(8) Uani 1 1 d . . .
H24 H 1.2323 0.6201 0.3849 0.078 Uiso 1 1 calc R . .
C25 C 1.0022(3) 0.5305(2) 0.3376(2) 0.0484(6) Uani 1 1 d . . .
H25 H 1.0189 0.5118 0.4073 0.058 Uiso 1 1 calc R . .
C26 C 0.4870(2) 0.50134(19) 0.1961(2) 0.0420(5) Uani 1 1 d . . .
H26A H 0.3741 0.4764 0.1450 0.050 Uiso 1 1 calc R . .
H26B H 0.5428 0.5528 0.1653 0.050 Uiso 1 1 calc R . .
C27 C 0.7220(3) 0.6825(2) 0.4087(2) 0.0408(5) Uani 1 1 d . . .
C28 C 0.7736(3) 0.7561(2) 0.3521(2) 0.0500(6) Uani 1 1 d . . .
H28 H 0.7037 0.7542 0.2782 0.060 Uiso 1 1 calc R . .
C29 C 0.9288(3) 0.8323(3) 0.4055(3) 0.0664(8) Uani 1 1 d . . .
H29 H 0.9637 0.8804 0.3666 0.080 Uiso 1 1 calc R . .
C30 C 1.0316(3) 0.8374(3) 0.5154(3) 0.0743(9) Uani 1 1 d . . .
H30 H 1.1353 0.8902 0.5517 0.089 Uiso 1 1 calc R . .
C31 C 0.9817(3) 0.7645(3) 0.5724(3) 0.0715(9) Uani 1 1 d . . .
H31 H 1.0517 0.7679 0.6470 0.086 Uiso 1 1 calc R . .
C32 C 0.8268(3) 0.6861(3) 0.5184(2) 0.0542(6) Uani 1 1 d . . .
H32 H 0.7935 0.6358 0.5561 0.065 Uiso 1 1 calc R . .
N1 N 0.5910(2) 0.17516(17) 0.15951(17) 0.0424(4) Uani 1 1 d . . .
N2 N 0.4770(3) 0.3061(2) -0.04546(18) 0.0625(6) Uani 1 1 d . . .
O1 O 0.74727(17) 0.40965(15) 0.36717(13) 0.0454(4) Uani 1 1 d . . .
S1 S 0.52118(7) 0.58748(6) 0.34657(6) 0.0493(2) 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
C2 C1 N1 124.1(2) . .
C2 C1 H1 118.0 . .
N1 C1 H1 118.0 . .
C1 C2 C3 119.0(2) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C2 C3 C4 123.1(2) . .
C2 C3 C8 117.9(2) . .
C4 C3 C8 119.0(2) . .
C5 C4 C3 120.6(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 120.7(2) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C7 C6 C5 120.7(3) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C6 C7 C8 120.4(2) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C3 118.7(2) . .
C7 C8 C9 123.8(2) . .
C3 C8 C9 117.6(2) . .
N1 C9 C8 123.1(2) . .
N1 C9 C10 117.10(19) . .
C8 C9 C10 119.74(19) . .
C9 C10 C11 110.60(17) . .
C9 C10 C17 111.61(17) . .
C11 C10 C17 112.58(17) . .
C9 C10 H10 107.2 . .
C11 C10 H10 107.2 . .
C17 C10 H10 107.2 . .
C16 C11 C12 118.2(2) . .
C16 C11 C10 120.5(2) . .
C12 C11 C10 121.2(2) . .
C13 C12 C11 120.5(3) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C14 C13 C12 120.2(3) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C15 C14 C13 119.8(2) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C14 C15 C16 119.8(3) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C11 C16 C15 121.4(3) . .
C11 C16 H16 119.3 . .
C15 C16 H16 119.3 . .
C18 C17 C19 113.54(18) . .
C18 C17 C10 109.02(17) . .
C19 C17 C10 109.16(16) . .
C18 C17 C26 105.70(18) . .
C19 C17 C26 108.05(16) . .
C10 C17 C26 111.36(18) . .
N2 C18 C17 173.8(3) . .
O1 C19 C20 120.44(19) . .
O1 C19 C17 117.45(19) . .
C20 C19 C17 121.94(18) . .
C25 C20 C21 118.8(2) . .
C25 C20 C19 116.5(2) . .
C21 C20 C19 124.6(2) . .
C22 C21 C20 120.0(2) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C23 C22 C21 120.6(3) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 119.8(3) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C23 C24 C25 120.1(3) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 C20 120.6(3) . .
C24 C25 H25 119.7 . .
C20 C25 H25 119.7 . .
C17 C26 S1 116.11(15) . .
C17 C26 H26A 108.3 . .
S1 C26 H26A 108.3 . .
C17 C26 H26B 108.3 . .
S1 C26 H26B 108.3 . .
H26A C26 H26B 107.4 . .
C32 C27 C28 119.5(2) . .
C32 C27 S1 118.9(2) . .
C28 C27 S1 121.61(17) . .
C29 C28 C27 120.0(2) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C30 C29 C28 120.5(3) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C30 C31 120.1(3) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 C32 119.9(3) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C27 C32 C31 120.1(3) . .
C27 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C9 N1 C1 118.3(2) . .
C27 S1 C26 103.57(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.352(4) .
C1 N1 1.366(3) .
C1 H1 0.9300 .
C2 C3 1.415(3) .
C2 H2 0.9300 .
C3 C4 1.418(3) .
C3 C8 1.418(3) .
C4 C5 1.354(4) .
C4 H4 0.9300 .
C5 C6 1.396(4) .
C5 H5 0.9300 .
C6 C7 1.365(3) .
C6 H6 0.9300 .
C7 C8 1.416(3) .
C7 H7 0.9300 .
C8 C9 1.430(3) .
C9 N1 1.307(3) .
C9 C10 1.523(3) .
C10 C11 1.534(3) .
C10 C17 1.562(3) .
C10 H10 0.9800 .
C11 C16 1.378(3) .
C11 C12 1.390(3) .
C12 C13 1.386(4) .
C12 H12 0.9300 .
C13 C14 1.381(5) .
C13 H13 0.9300 .
C14 C15 1.369(5) .
C14 H14 0.9300 .
C15 C16 1.387(3) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.480(3) .
C17 C19 1.558(3) .
C17 C26 1.564(3) .
C18 N2 1.140(3) .
C19 O1 1.210(2) .
C19 C20 1.493(3) .
C20 C25 1.390(3) .
C20 C21 1.393(3) .
C21 C22 1.382(3) .
C21 H21 0.9300 .
C22 C23 1.376(4) .
C22 H22 0.9300 .
C23 C24 1.377(4) .
C23 H23 0.9300 .
C24 C25 1.382(3) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 S1 1.806(3) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C32 1.380(3) .
C27 C28 1.384(3) .
C27 S1 1.777(2) .
C28 C29 1.380(3) .
C28 H28 0.9300 .
C29 C30 1.368(4) .
C29 H29 0.9300 .
C30 C31 1.376(5) .
C30 H30 0.9300 .
C31 C32 1.387(4) .
C31 H31 0.9300 .
C32 H32 0.9300 .
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 -1.3(4) . . . .
C1 C2 C3 C4 180.0(2) . . . .
C1 C2 C3 C8 0.6(3) . . . .
C2 C3 C4 C5 180.0(2) . . . .
C8 C3 C4 C5 -0.6(3) . . . .
C3 C4 C5 C6 -0.2(4) . . . .
C4 C5 C6 C7 0.4(4) . . . .
C5 C6 C7 C8 0.1(4) . . . .
C6 C7 C8 C3 -0.8(3) . . . .
C6 C7 C8 C9 178.6(2) . . . .
C2 C3 C8 C7 -179.48(19) . . . .
C4 C3 C8 C7 1.1(3) . . . .
C2 C3 C8 C9 1.0(3) . . . .
C4 C3 C8 C9 -178.42(18) . . . .
C7 C8 C9 N1 178.3(2) . . . .
C3 C8 C9 N1 -2.2(3) . . . .
C7 C8 C9 C10 -4.3(3) . . . .
C3 C8 C9 C10 175.12(17) . . . .
N1 C9 C10 C11 109.0(2) . . . .
C8 C9 C10 C11 -68.5(2) . . . .
N1 C9 C10 C17 -17.2(3) . . . .
C8 C9 C10 C17 165.31(17) . . . .
C9 C10 C11 C16 138.1(2) . . . .
C17 C10 C11 C16 -96.3(2) . . . .
C9 C10 C11 C12 -40.3(3) . . . .
C17 C10 C11 C12 85.3(3) . . . .
C16 C11 C12 C13 0.3(4) . . . .
C10 C11 C12 C13 178.7(2) . . . .
C11 C12 C13 C14 -0.7(4) . . . .
C12 C13 C14 C15 0.6(5) . . . .
C13 C14 C15 C16 -0.2(4) . . . .
C12 C11 C16 C15 0.1(4) . . . .
C10 C11 C16 C15 -178.3(2) . . . .
C14 C15 C16 C11 -0.2(4) . . . .
C9 C10 C17 C18 68.7(2) . . . .
C11 C10 C17 C18 -56.4(2) . . . .
C9 C10 C17 C19 -55.9(2) . . . .
C11 C10 C17 C19 179.04(17) . . . .
C9 C10 C17 C26 -175.11(16) . . . .
C11 C10 C17 C26 59.8(2) . . . .
C19 C17 C18 N2 -142(2) . . . .
C10 C17 C18 N2 97(2) . . . .
C26 C17 C18 N2 -23(2) . . . .
C18 C17 C19 O1 -141.9(2) . . . .
C10 C17 C19 O1 -20.1(3) . . . .
C26 C17 C19 O1 101.2(2) . . . .
C18 C17 C19 C20 42.8(3) . . . .
C10 C17 C19 C20 164.62(19) . . . .
C26 C17 C19 C20 -74.1(2) . . . .
O1 C19 C20 C25 1.0(3) . . . .
C17 C19 C20 C25 176.2(2) . . . .
O1 C19 C20 C21 -176.5(2) . . . .
C17 C19 C20 C21 -1.4(4) . . . .
C25 C20 C21 C22 2.0(4) . . . .
C19 C20 C21 C22 179.5(2) . . . .
C20 C21 C22 C23 -0.4(5) . . . .
C21 C22 C23 C24 -2.4(5) . . . .
C22 C23 C24 C25 3.4(5) . . . .
C23 C24 C25 C20 -1.7(4) . . . .
C21 C20 C25 C24 -1.0(4) . . . .
C19 C20 C25 C24 -178.7(2) . . . .
C18 C17 C26 S1 -176.20(14) . . . .
C19 C17 C26 S1 -54.3(2) . . . .
C10 C17 C26 S1 65.5(2) . . . .
C32 C27 C28 C29 0.0(4) . . . .
S1 C27 C28 C29 177.3(2) . . . .
C27 C28 C29 C30 -1.3(5) . . . .
C28 C29 C30 C31 1.4(5) . . . .
C29 C30 C31 C32 -0.2(5) . . . .
C28 C27 C32 C31 1.2(4) . . . .
S1 C27 C32 C31 -176.2(2) . . . .
C30 C31 C32 C27 -1.1(4) . . . .
C8 C9 N1 C1 1.7(3) . . . .
C10 C9 N1 C1 -175.76(17) . . . .
C2 C1 N1 C9 0.1(3) . . . .
C32 C27 S1 C26 -127.5(2) . . . .
C28 C27 S1 C26 55.2(2) . . . .
C17 C26 S1 C27 84.84(17) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139186239
