#------------------------------------------------------------------------------
#$Date: 2025-08-22 15:50:14 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/01/7200165.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_7200165
loop_
_publ_author_name
'Hathwar, Venkatesha R.'
'Manivel, P.'
'Nawaz Khan, F.'
'Guru Row, T. N.'
_publ_section_title
;
 Evaluation of intermolecular interactions in thioisocoumarin derivatives:
 the role of the sulfur atom in generating packing motifs
;
_journal_coden_ASTM              CRECF4
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              284
_journal_page_last               291
_journal_paper_doi               10.1039/b807896c
_journal_volume                  11
_journal_year                    2009
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16 H12 O S'
_chemical_formula_sum            'C16 H12 O S'
_chemical_formula_weight         252.33
_chemical_name_common            3-p-tolyl-1H-isochromene-1-thione
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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             'Aug 07 22:13:43 2008'
_audit_creation_method           ' SHELXL-97'
_audit_update_record
;
;
_cell_angle_alpha                81.027(2)
_cell_angle_beta                 83.319(2)
_cell_angle_gamma                85.407(2)
_cell_formula_units_Z            4
_cell_length_a                   7.4622(8)
_cell_length_b                   12.2143(12)
_cell_length_c                   14.4832(15)
_cell_measurement_reflns_used    3144
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.37
_cell_volume                     1292.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT '
_computing_molecular_graphics
'Ortep-3 (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12910
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_correction_T_min  0.9328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         4778
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0584P)²+0.2471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                3274
_reflns_number_total             4778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B807896c.txt
_cod_data_source_block           ti2_m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Replaced the incorrect bibliographical reference to the original
 publication with a proper one.
 
 Antanas Vaitkus,
 2019-09-17
;
_cod_database_code               7200165
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.23940(11) 0.31934(6) 0.65293(6) 0.0716(3) Uani 1 1 d . . .
O1 O 0.2383(2) 0.14692(14) 0.57328(12) 0.0580(5) Uani 1 1 d . . .
C1 C 0.2287(3) 0.1849(2) 0.65745(19) 0.0539(7) Uani 1 1 d . . .
C2 C 0.2379(3) 0.0364(2) 0.56318(19) 0.0528(6) Uani 1 1 d . . .
C3 C 0.2250(4) -0.0401(2) 0.6395(2) 0.0620(7) Uani 1 1 d D . .
C4 C 0.1973(5) -0.0888(3) 0.8131(2) 0.0780(9) Uani 1 1 d D . .
C5 C 0.1877(5) -0.0567(3) 0.8998(2) 0.0871(10) Uani 1 1 d D . .
C6 C 0.1871(5) 0.0544(3) 0.9088(2) 0.0794(9) Uani 1 1 d D . .
C7 C 0.1972(4) 0.1335(3) 0.8306(2) 0.0679(8) Uani 1 1 d D . .
C8 C 0.2105(3) 0.1027(2) 0.74084(19) 0.0536(6) Uani 1 1 d . . .
C9 C 0.2109(4) -0.0099(2) 0.73136(19) 0.0580(7) Uani 1 1 d . . .
C10 C 0.2537(3) 0.0215(2) 0.46444(18) 0.0534(6) Uani 1 1 d . . .
C11 C 0.2582(5) 0.1105(3) 0.3932(2) 0.0768(9) Uani 1 1 d D . .
C12 C 0.2733(5) 0.0941(3) 0.3003(2) 0.0848(10) Uani 1 1 d D . .
C13 C 0.2841(4) -0.0100(3) 0.2748(2) 0.0640(7) Uani 1 1 d . . .
C14 C 0.2792(5) -0.0972(3) 0.3461(2) 0.0872(10) Uani 1 1 d D . .
C15 C 0.2631(5) -0.0825(3) 0.4392(2) 0.0860(11) Uani 1 1 d D . .
C16 C 0.2994(5) -0.0272(4) 0.1728(2) 0.0850(10) Uani 1 1 d D . .
S1' S 0.22202(9) 0.29468(7) 0.05847(5) 0.0689(3) Uani 1 1 d . . .
O1' O 0.4872(2) 0.34528(14) 0.13623(11) 0.0502(4) Uani 1 1 d . . .
C1' C 0.4280(3) 0.3346(2) 0.05299(17) 0.0476(6) Uani 1 1 d . . .
C2' C 0.6595(3) 0.37369(19) 0.14435(17) 0.0451(6) Uani 1 1 d . . .
C3' C 0.7770(3) 0.3917(2) 0.06741(18) 0.0514(6) Uani 1 1 d D . .
C4' C 0.8515(4) 0.3965(3) -0.10502(19) 0.0624(7) Uani 1 1 d D . .
C5' C 0.7973(4) 0.3889(3) -0.1907(2) 0.0681(8) Uani 1 1 d D . .
C6' C 0.6208(4) 0.3677(2) -0.1985(2) 0.0644(8) Uani 1 1 d D . .
C7' C 0.4995(4) 0.3512(2) -0.12004(19) 0.0575(7) Uani 1 1 d D . .
C8' C 0.5516(3) 0.35667(19) -0.03131(16) 0.0447(6) Uani 1 1 d . . .
C9' C 0.7281(3) 0.3819(2) -0.02329(17) 0.0475(6) Uani 1 1 d . . .
C10' C 0.6888(3) 0.37618(19) 0.24217(16) 0.0466(6) Uani 1 1 d . . .
C11' C 0.5473(4) 0.3705(2) 0.31375(18) 0.0586(7) Uani 1 1 d D . .
C12' C 0.5791(4) 0.3740(3) 0.40557(19) 0.0649(8) Uani 1 1 d D . .
C13' C 0.7494(4) 0.3835(2) 0.42919(18) 0.0575(7) Uani 1 1 d . . .
C14' C 0.8907(4) 0.3871(2) 0.3582(2) 0.0631(7) Uani 1 1 d D . .
C15' C 0.8624(4) 0.3833(2) 0.26645(19) 0.0578(7) Uani 1 1 d D . .
C16' C 0.7821(6) 0.3921(3) 0.5288(2) 0.0812(10) Uani 1 1 d D . .
H3 H 0.224(3) -0.1207(15) 0.6313(18) 0.069(8) Uiso 1 1 d D . .
H4 H 0.188(4) -0.1704(17) 0.803(2) 0.100(11) Uiso 1 1 d D . .
H5 H 0.180(4) -0.120(2) 0.9590(17) 0.101(11) Uiso 1 1 d D . .
H6 H 0.180(4) 0.080(2) 0.9744(15) 0.094(10) Uiso 1 1 d D . .
H7 H 0.195(4) 0.2160(16) 0.836(2) 0.081(9) Uiso 1 1 d D . .
H11 H 0.239(5) 0.1905(19) 0.414(3) 0.124(13) Uiso 1 1 d D . .
H12 H 0.280(5) 0.159(2) 0.2459(19) 0.110(12) Uiso 1 1 d D . .
H14 H 0.279(5) -0.1765(19) 0.329(3) 0.130(13) Uiso 1 1 d D . .
H15 H 0.254(5) -0.152(2) 0.489(2) 0.115(12) Uiso 1 1 d D . .
H16A H 0.306(7) 0.052(2) 0.130(4) 0.25(3) Uiso 1 1 d D . .
H16B H 0.194(4) -0.076(3) 0.160(3) 0.166(19) Uiso 1 1 d D . .
H16C H 0.421(4) -0.075(3) 0.156(3) 0.19(2) Uiso 1 1 d D . .
H3' H 0.903(3) 0.413(2) 0.0727(17) 0.064(8) Uiso 1 1 d D . .
H4' H 0.983(3) 0.411(2) -0.096(2) 0.083(9) Uiso 1 1 d D . .
H5' H 0.892(3) 0.395(2) -0.2482(16) 0.083(9) Uiso 1 1 d D . .
H6' H 0.575(3) 0.364(2) -0.2621(14) 0.071(8) Uiso 1 1 d D . .
H7' H 0.368(3) 0.336(2) -0.1230(19) 0.077(9) Uiso 1 1 d D . .
H11' H 0.421(3) 0.362(2) 0.2946(19) 0.077(9) Uiso 1 1 d D . .
H12' H 0.468(3) 0.368(2) 0.4561(16) 0.075(8) Uiso 1 1 d D . .
H14' H 1.019(3) 0.393(2) 0.377(2) 0.083(9) Uiso 1 1 d D . .
H15' H 0.970(3) 0.388(2) 0.2150(16) 0.075(8) Uiso 1 1 d D . .
H16D H 0.806(5) 0.4765(16) 0.533(3) 0.132(14) Uiso 1 1 d D . .
H16E H 0.891(4) 0.338(2) 0.553(3) 0.141(15) Uiso 1 1 d D . .
H16F H 0.660(3) 0.376(3) 0.574(2) 0.119(13) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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
O1 C1 C8 116.7(2) . . ?
O1 C1 S1 116.25(19) . . ?
O1 C2 C10 111.7(2) . . ?
C1 O1 C2 124.4(2) . . ?
C2 C3 C9 121.1(3) . . ?
C2 C3 H3 118.6(15) . . ?
C3 C2 O1 119.4(2) . . ?
C3 C2 C10 128.9(2) . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 117.3(18) . . ?
C4 C9 C3 122.4(3) . . ?
C5 C4 C9 120.6(3) . . ?
C5 C4 H4 123.6(18) . . ?
C5 C6 H6 121.5(17) . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 120.9(16) . . ?
C6 C5 H5 122.1(18) . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 118.3(18) . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 C1 121.0(3) . . ?
C8 C9 C3 119.0(2) . . ?
C8 C1 S1 127.1(2) . . ?
C8 C9 C4 118.6(3) . . ?
C8 C7 H7 118.7(16) . . ?
C9 C8 C1 119.4(2) . . ?
C9 C4 H4 115.7(18) . . ?
C9 C3 H3 120.2(15) . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 116(2) . . ?
C10 C15 C14 121.1(3) . . ?
C10 C15 H15 121(2) . . ?
C11 C10 C2 121.8(2) . . ?
C11 C12 H12 122(2) . . ?
C12 C11 H11 123(2) . . ?
C12 C13 C16 121.8(3) . . ?
C13 C14 C15 122.2(3) . . ?
C13 C14 H14 118(2) . . ?
C13 C12 C11 122.1(3) . . ?
C13 C12 H12 116(2) . . ?
C13 C16 H16A 108(3) . . ?
C13 C16 H16B 111(2) . . ?
C13 C16 H16C 110(3) . . ?
C14 C13 C12 116.4(3) . . ?
C14 C13 C16 121.7(3) . . ?
C14 C15 H15 118(2) . . ?
C15 C10 C11 117.4(3) . . ?
C15 C10 C2 120.9(2) . . ?
C15 C14 H14 120(2) . . ?
H16A C16 H16B 115(3) . . ?
H16A C16 H16C 108(3) . . ?
H16B C16 H16C 105(3) . . ?
O1' C1' C8' 117.8(2) . . ?
O1' C1' S1' 116.14(18) . . ?
O1' C2' C10' 112.07(19) . . ?
C1' O1' C2' 123.44(18) . . ?
C2' C3' C9' 121.3(2) . . ?
C2' C3' H3' 120.0(15) . . ?
C3' C2' O1' 119.5(2) . . ?
C3' C2' C10' 128.4(2) . . ?
C4' C5' C6' 120.6(3) . . ?
C4' C9' C3' 122.4(2) . . ?
C4' C5' H5' 118.6(16) . . ?
C5' C4' C9' 120.3(3) . . ?
C5' C4' H4' 123.0(16) . . ?
C5' C6' H6' 122.4(15) . . ?
C6' C7' C8' 120.5(3) . . ?
C6' C7' H7' 122.5(16) . . ?
C6' C5' H5' 120.7(16) . . ?
C7' C6' C5' 120.2(3) . . ?
C7' C6' H6' 117.4(15) . . ?
C7' C8' C1' 121.4(2) . . ?
C8' C9' C4' 118.8(2) . . ?
C8' C9' C3' 118.8(2) . . ?
C8' C1' S1' 126.01(18) . . ?
C8' C7' H7' 117.0(16) . . ?
C9' C8' C7' 119.6(2) . . ?
C9' C8' C1' 119.0(2) . . ?
C9' C3' H3' 118.7(15) . . ?
C9' C4' H4' 116.7(16) . . ?
C10' C11' H11' 116.4(16) . . ?
C10' C15' H15' 119.6(15) . . ?
C13' C16' H16D 109(2) . . ?
C13' C16' H16E 113(2) . . ?
C11' C10' C15' 117.7(2) . . ?
C11' C10' C2' 121.9(2) . . ?
C11' C12' H12' 116.9(15) . . ?
C12' C13' C14' 117.7(2) . . ?
C12' C13' C16' 121.5(3) . . ?
C12' C11' C10' 120.5(3) . . ?
C12' C11' H11' 123.1(16) . . ?
C13' C12' C11' 121.7(3) . . ?
C13' C12' H12' 121.4(15) . . ?
C13' C14' H14' 116.9(16) . . ?
C13' C16' H16F 109(2) . . ?
C14' C15' C10' 120.7(3) . . ?
C14' C15' H15' 119.6(15) . . ?
C14' C13' C16' 120.8(3) . . ?
C15' C14' C13' 121.6(3) . . ?
C15' C14' H14' 121.5(16) . . ?
C15' C10' C2' 120.4(2) . . ?
H16D C16' H16E 110(2) . . ?
H16D C16' H16F 105(2) . . ?
H16E C16' H16F 110(2) . . ?
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
S1 C1 1.641(3) . ?
O1 C1 1.363(3) . ?
O1 C2 1.380(3) . ?
C1 C8 1.446(4) . ?
C2 C3 1.332(4) . ?
C2 C10 1.460(4) . ?
C3 C9 1.425(4) . ?
C3 H3 1.010(17) . ?
C4 C5 1.366(4) . ?
C4 C9 1.404(4) . ?
C4 H4 1.039(18) . ?
C5 C6 1.383(5) . ?
C5 H5 1.061(18) . ?
C6 C7 1.368(4) . ?
C6 H6 1.041(18) . ?
C7 C8 1.400(4) . ?
C7 H7 1.023(17) . ?
C8 C9 1.403(4) . ?
C10 C15 1.370(4) . ?
C10 C11 1.376(4) . ?
C11 C12 1.381(4) . ?
C11 H11 1.061(19) . ?
C12 C13 1.373(4) . ?
C12 H12 1.029(18) . ?
C13 C14 1.363(4) . ?
C13 C16 1.514(4) . ?
C14 C15 1.378(4) . ?
C14 H14 1.038(19) . ?
C15 H15 1.026(18) . ?
C16 H16A 1.063(21) . ?
C16 H16B 1.067(18) . ?
C16 H16C 1.060(19) . ?
S1' C1' 1.639(2) . ?
O1' C1' 1.359(3) . ?
O1' C2' 1.381(3) . ?
C1' C8' 1.446(3) . ?
C2' C3' 1.336(3) . ?
C2' C10' 1.464(3) . ?
C3' C9' 1.428(3) . ?
C3' H3' 1.008(16) . ?
C4' C5' 1.368(4) . ?
C4' C9' 1.410(3) . ?
C4' H4' 1.041(17) . ?
C5' C6' 1.383(4) . ?
C5' H5' 1.023(17) . ?
C6' C7' 1.368(4) . ?
C6' H6' 1.028(17) . ?
C7' C8' 1.398(3) . ?
C7' H7' 1.021(17) . ?
C8' C9' 1.398(3) . ?
C10' C11' 1.389(3) . ?
C10' C15' 1.394(3) . ?
C11' C12' 1.385(4) . ?
C11' H11' 1.035(17) . ?
C12' C13' 1.372(4) . ?
C12' H12' 1.039(17) . ?
C13' C14' 1.383(4) . ?
C13' C16' 1.511(4) . ?
C14' C15' 1.378(4) . ?
C14' H14' 1.039(17) . ?
C15' H15' 1.029(17) . ?
C16' H16D 1.073(18) . ?
C16' H16E 1.063(18) . ?
C16' H16F 1.067(17) . ?
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
S1 C1 C8 C7 1.0(4) . . . . ?
S1 C1 C8 C9 -177.4(2) . . . . ?
O1 C1 C8 C9 2.4(3) . . . . ?
O1 C2 C3 C9 0.3(4) . . . . ?
O1 C1 C8 C7 -179.2(2) . . . . ?
O1 C2 C10 C15 177.4(3) . . . . ?
O1 C2 C10 C11 -3.2(4) . . . . ?
C1 O1 C2 C3 0.9(4) . . . . ?
C1 C8 C9 C3 -1.4(4) . . . . ?
C1 C8 C9 C4 178.5(3) . . . . ?
C1 O1 C2 C10 -178.7(2) . . . . ?
C2 O1 C1 C8 -2.2(3) . . . . ?
C2 O1 C1 S1 177.64(18) . . . . ?
C2 C10 C11 C12 180.0(3) . . . . ?
C2 C3 C9 C8 0.0(4) . . . . ?
C2 C3 C9 C4 -179.9(3) . . . . ?
C2 C10 C15 C14 -179.6(3) . . . . ?
C3 C2 C10 C15 -2.2(5) . . . . ?
C3 C2 C10 C11 177.2(3) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
C5 C6 C7 C8 -0.8(5) . . . . ?
C5 C4 C9 C8 -1.3(5) . . . . ?
C5 C4 C9 C3 178.7(3) . . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
C6 C7 C8 C1 -177.4(3) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
C7 C8 C9 C3 -179.8(3) . . . . ?
C9 C4 C5 C6 1.4(6) . . . . ?
C10 C2 C3 C9 179.9(2) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C11 C12 C13 C16 179.6(3) . . . . ?
C11 C10 C15 C14 0.9(5) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C13 C14 C15 C10 -0.9(6) . . . . ?
C15 C10 C11 C12 -0.6(5) . . . . ?
C16 C13 C14 C15 -179.2(3) . . . . ?
S1' C1' C8' C7' 3.6(4) . . . . ?
S1' C1' C8' C9' -175.12(19) . . . . ?
O1' C1' C8' C7' -177.9(2) . . . . ?
O1' C1' C8' C9' 3.4(3) . . . . ?
O1' C2' C3' C9' -0.2(4) . . . . ?
O1' C2' C10' C11' -10.9(3) . . . . ?
O1' C2' C10' C15' 168.4(2) . . . . ?
C1' O1' C2' C3' -0.2(3) . . . . ?
C1' O1' C2' C10' -178.3(2) . . . . ?
C1' C8' C9' C4' 176.0(2) . . . . ?
C1' C8' C9' C3' -3.8(3) . . . . ?
C2' O1' C1' C8' -1.4(3) . . . . ?
C2' O1' C1' S1' 177.26(17) . . . . ?
C2' C3' C9' C8' 2.3(4) . . . . ?
C2' C3' C9' C4' -177.6(3) . . . . ?
C2' C10' C15' C14' 179.2(2) . . . . ?
C2' C10' C11' C12' -179.4(2) . . . . ?
C3' C2' C10' C11' 171.1(3) . . . . ?
C3' C2' C10' C15' -9.5(4) . . . . ?
C4' C5' C6' C7' -1.7(5) . . . . ?
C5' C6' C7' C8' 0.7(4) . . . . ?
C5' C4' C9' C8' 1.8(4) . . . . ?
C5' C4' C9' C3' -178.4(3) . . . . ?
C6' C7' C8' C9' 1.5(4) . . . . ?
C6' C7' C8' C1' -177.2(2) . . . . ?
C7' C8' C9' C4' -2.7(4) . . . . ?
C7' C8' C9' C3' 177.4(2) . . . . ?
C9' C4' C5' C6' 0.4(5) . . . . ?
C10' C2' C3' C9' 177.6(2) . . . . ?
C10' C11' C12' C13' 0.2(4) . . . . ?
C11' C12' C13' C14' -1.3(4) . . . . ?
C11' C12' C13' C16' 177.4(3) . . . . ?
C11' C10' C15' C14' -1.5(4) . . . . ?
C12' C13' C14' C15' 1.1(4) . . . . ?
C13' C14' C15' C10' 0.4(4) . . . . ?
C15' C10' C11' C12' 1.2(4) . . . . ?
C16' C13' C14' C15' -177.7(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168353887
