#------------------------------------------------------------------------------
#$Date: 2025-08-18 17:20:24 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/56/1515682.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_1515682
loop_
_publ_author_name
'Pérez-Galán, Patricia'
'Herrero-Gómez, Elena'
'Hog, Daniel T.'
'Martin, Nolwenn J. A.'
'Maseras, Feliu'
'Echavarren, Antonio M.'
_publ_section_title
;
 Mechanism of the gold-catalyzed cyclopropanation of alkenes with
 1,6-enynes
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              141
_journal_paper_doi               10.1039/c0sc00335b
_journal_volume                  2
_journal_year                    2011
_chemical_formula_sum            'C32 H32 O4 S2'
_chemical_formula_weight         544.70
_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
_cell_angle_alpha                108.467(5)
_cell_angle_beta                 92.142(5)
_cell_angle_gamma                102.893(5)
_cell_formula_units_Z            2
_cell_length_a                   10.0661(9)
_cell_length_b                   11.2303(12)
_cell_length_c                   12.7093(12)
_cell_measurement_reflns_used    5163
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.26
_cell_measurement_theta_min      2.85
_cell_volume                     1319.3(2)
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19756
_diffrn_reflns_theta_full        36.35
_diffrn_reflns_theta_max         36.35
_diffrn_reflns_theta_min         2.78
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
TWINABS Version 2008/4 Bruker AXS
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         19756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0412
_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)+(0.0652P)²+0.1594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                16892
_reflns_number_total             19756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00335b.txt
_cod_data_source_block           ehg163-05t
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515682
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
S1 S 0.879234(19) 0.72553(2) 0.250282(16) 0.01283(4) Uani 1 1 d .
O1 O 0.80343(6) 0.74619(7) 0.16220(5) 0.01855(12) Uani 1 1 d .
C1 C 0.76376(8) 0.70633(8) 0.35586(6) 0.01236(12) Uani 1 1 d .
S2 S 0.591067(19) 0.60733(2) 0.293183(17) 0.01354(4) Uani 1 1 d .
O2 O 0.99724(6) 0.82606(7) 0.31350(6) 0.01834(12) Uani 1 1 d .
C2 C 0.76130(8) 0.84570(8) 0.43170(7) 0.01384(13) Uani 1 1 d .
H2A H 0.8121 0.9113 0.4013 0.017 Uiso 1 1 calc R
H2B H 0.6657 0.8541 0.4363 0.017 Uiso 1 1 calc R
O3 O 0.60578(6) 0.49785(7) 0.20146(5) 0.01748(12) Uani 1 1 d .
C3 C 0.82980(8) 0.86402(8) 0.54621(6) 0.01249(13) Uani 1 1 d .
H3 H 0.8924 0.9498 0.5902 0.015 Uiso 1 1 calc R
O4 O 0.52249(7) 0.58515(8) 0.38536(6) 0.02045(13) Uani 1 1 d .
C4 C 0.86832(8) 0.74189(8) 0.54594(6) 0.01187(12) Uani 1 1 d .
C5 C 0.82312(8) 0.63997(9) 0.43047(6) 0.01369(13) Uani 1 1 d .
H5A H 0.7523 0.5654 0.4350 0.016 Uiso 1 1 calc R
H5B H 0.9022 0.6083 0.3990 0.016 Uiso 1 1 calc R
C6 C 0.74928(8) 0.78175(8) 0.60755(6) 0.01267(13) Uani 1 1 d .
H6 H 0.6569 0.7297 0.5673 0.015 Uiso 1 1 calc R
C7 C 0.75453(8) 0.82075(8) 0.73133(6) 0.01307(13) Uani 1 1 d .
C8 C 0.66687(9) 0.73729(10) 0.77437(7) 0.01731(15) Uani 1 1 d .
H8 H 0.6068 0.6604 0.7247 0.021 Uiso 1 1 calc R
C9 C 0.66644(10) 0.76527(11) 0.88904(8) 0.02207(17) Uani 1 1 d .
H9 H 0.6070 0.7069 0.9170 0.026 Uiso 1 1 calc R
C10 C 0.75216(10) 0.87786(11) 0.96287(7) 0.02098(17) Uani 1 1 d .
H10 H 0.7520 0.8968 1.0412 0.025 Uiso 1 1 calc R
C11 C 0.83824(9) 0.96248(10) 0.92083(7) 0.01765(16) Uani 1 1 d .
H11 H 0.8967 1.0401 0.9708 0.021 Uiso 1 1 calc R
C12 C 0.83967(8) 0.93454(9) 0.80579(7) 0.01539(14) Uani 1 1 d .
H12 H 0.8989 0.9933 0.7781 0.018 Uiso 1 1 calc R
C13 C 0.99538(7) 0.73425(8) 0.60548(6) 0.01252(13) Uani 1 1 d .
H13 H 0.9865 0.6565 0.6295 0.015 Uiso 1 1 calc R
C14 C 1.09901(8) 0.85464(8) 0.67750(6) 0.01291(13) Uani 1 1 d .
H14 H 1.0795 0.9411 0.6888 0.015 Uiso 1 1 calc R
C15 C 1.20682(8) 0.84336(9) 0.75891(7) 0.01549(14) Uani 1 1 d .
H15 H 1.1832 0.8587 0.8370 0.019 Uiso 1 1 calc R
C16 C 1.34242(8) 0.93256(10) 0.74705(8) 0.01851(16) Uani 1 1 d .
H16A H 1.4160 0.9434 0.8057 0.022 Uiso 1 1 calc R
H16B H 1.3302 1.0189 0.7510 0.022 Uiso 1 1 calc R
C17 C 1.37524(9) 0.85737(10) 0.62836(8) 0.02008(17) Uani 1 1 d .
H17A H 1.3758 0.9086 0.5776 0.024 Uiso 1 1 calc R
H17B H 1.4651 0.8360 0.6326 0.024 Uiso 1 1 calc R
C18 C 1.25651(8) 0.73321(9) 0.58882(7) 0.01700(15) Uani 1 1 d .
H18 H 1.2746 0.6588 0.5278 0.020 Uiso 1 1 calc R
C19 C 1.13047(8) 0.77823(9) 0.56327(7) 0.01371(13) Uani 1 1 d .
H19 H 1.1298 0.8161 0.5019 0.016 Uiso 1 1 calc R
C20 C 1.23320(9) 0.70972(10) 0.70013(8) 0.01828(15) Uani 1 1 d .
H20A H 1.3154 0.6965 0.7356 0.022 Uiso 1 1 calc R
H20B H 1.1526 0.6374 0.6932 0.022 Uiso 1 1 calc R
C21 C 0.93826(8) 0.58393(9) 0.19525(7) 0.01441(14) Uani 1 1 d .
C22 C 1.06305(8) 0.57990(9) 0.24389(7) 0.01738(15) Uani 1 1 d .
H22 H 1.1116 0.6498 0.3073 0.021 Uiso 1 1 calc R
C23 C 1.11541(9) 0.47261(10) 0.19861(8) 0.02185(17) Uani 1 1 d .
H23 H 1.1998 0.4684 0.2315 0.026 Uiso 1 1 calc R
C24 C 1.04450(10) 0.37139(11) 0.10514(9) 0.02440(19) Uani 1 1 d .
H24 H 1.0804 0.2980 0.0744 0.029 Uiso 1 1 calc R
C25 C 0.92141(10) 0.37732(11) 0.05659(8) 0.02372(19) Uani 1 1 d .
H25 H 0.8738 0.3080 -0.0076 0.028 Uiso 1 1 calc R
C26 C 0.86702(9) 0.48373(10) 0.10096(7) 0.01848(16) Uani 1 1 d .
H26 H 0.7829 0.4880 0.0676 0.022 Uiso 1 1 calc R
C27 C 0.50219(8) 0.69897(9) 0.24089(7) 0.01519(14) Uani 1 1 d .
C28 C 0.49823(8) 0.68630(10) 0.12823(7) 0.01802(16) Uani 1 1 d .
H28 H 0.5467 0.6320 0.0801 0.022 Uiso 1 1 calc R
C29 C 0.42212(9) 0.75461(11) 0.08756(8) 0.02297(18) Uani 1 1 d .
H29 H 0.4174 0.7466 0.0107 0.028 Uiso 1 1 calc R
C30 C 0.35270(9) 0.83482(11) 0.15907(9) 0.0259(2) Uani 1 1 d .
H30 H 0.3034 0.8835 0.1311 0.031 Uiso 1 1 calc R
C31 C 0.35454(9) 0.84447(11) 0.27018(9) 0.0252(2) Uani 1 1 d .
H31 H 0.3052 0.8983 0.3178 0.030 Uiso 1 1 calc R
C32 C 0.42848(8) 0.77557(10) 0.31242(8) 0.02016(17) Uani 1 1 d .
H32 H 0.4290 0.7804 0.3884 0.024 Uiso 1 1 calc R
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'
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
O1 S1 O2 118.75(4)
O1 S1 C21 109.51(4)
O2 S1 C21 106.20(4)
O1 S1 C1 108.21(4)
O2 S1 C1 104.06(4)
C21 S1 C1 109.82(4)
C5 C1 C2 107.82(6)
C5 C1 S2 108.00(6)
C2 C1 S2 111.86(5)
C5 C1 S1 109.76(5)
C2 C1 S1 106.84(6)
S2 C1 S1 112.47(4)
O3 S2 O4 119.23(5)
O3 S2 C27 108.76(4)
O4 S2 C27 106.49(4)
O3 S2 C1 107.74(4)
O4 S2 C1 104.92(4)
C27 S2 C1 109.41(4)
C3 C2 C1 106.14(6)
C4 C3 C6 60.87(5)
C4 C3 C2 110.07(7)
C6 C3 C2 114.81(7)
C13 C4 C3 126.17(7)
C13 C4 C5 114.88(6)
C3 C4 C5 108.83(6)
C13 C4 C6 122.24(6)
C3 C4 C6 59.80(5)
C5 C4 C6 113.71(6)
C4 C5 C1 106.86(7)
C7 C6 C3 124.25(7)
C7 C6 C4 122.23(6)
C3 C6 C4 59.33(5)
C12 C7 C8 118.59(8)
C12 C7 C6 124.43(8)
C8 C7 C6 116.98(8)
C9 C8 C7 120.80(9)
C10 C9 C8 120.46(9)
C9 C10 C11 119.16(8)
C10 C11 C12 120.63(9)
C7 C12 C11 120.34(8)
C4 C13 C14 121.39(7)
C4 C13 C19 117.01(7)
C14 C13 C19 60.35(5)
C13 C14 C19 60.19(5)
C13 C14 C15 119.36(7)
C19 C14 C15 104.07(6)
C14 C15 C20 103.77(7)
C14 C15 C16 105.08(7)
C20 C15 C16 100.32(7)
C15 C16 C17 102.71(7)
C18 C17 C16 103.28(7)
C19 C18 C20 103.13(6)
C19 C18 C17 105.05(8)
C20 C18 C17 100.57(7)
C13 C19 C14 59.46(5)
C13 C19 C18 120.82(8)
C14 C19 C18 104.06(6)
C18 C20 C15 94.78(7)
C26 C21 C22 121.21(8)
C26 C21 S1 120.59(6)
C22 C21 S1 118.03(7)
C23 C22 C21 119.25(8)
C22 C23 C24 120.05(8)
C25 C24 C23 120.17(9)
C24 C25 C26 120.64(9)
C25 C26 C21 118.68(8)
C28 C27 C32 121.52(8)
C28 C27 S2 119.57(6)
C32 C27 S2 118.72(7)
C29 C28 C27 118.68(8)
C28 C29 C30 120.13(9)
C31 C30 C29 120.79(9)
C30 C31 C32 120.06(9)
C31 C32 C27 118.74(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O1 1.4383(6)
S1 O2 1.4445(7)
S1 C21 1.7661(9)
S1 C1 1.8402(8)
C1 C5 1.5542(11)
C1 C2 1.5629(12)
C1 S2 1.8345(8)
S2 O3 1.4418(7)
S2 O4 1.4421(7)
S2 C27 1.7610(9)
C2 C3 1.5191(11)
C3 C4 1.5052(12)
C3 C6 1.5125(12)
C4 C13 1.4945(10)
C4 C5 1.5245(11)
C4 C6 1.5286(10)
C6 C7 1.4888(11)
C7 C12 1.3955(12)
C7 C8 1.3957(13)
C8 C9 1.3905(12)
C9 C10 1.3873(15)
C10 C11 1.3886(15)
C11 C12 1.3962(12)
C13 C14 1.5064(12)
C13 C19 1.5177(11)
C14 C19 1.5201(11)
C14 C15 1.5248(11)
C15 C20 1.5373(13)
C15 C16 1.5461(13)
C16 C17 1.5660(13)
C17 C18 1.5469(14)
C18 C19 1.5265(11)
C18 C20 1.5360(13)
C21 C26 1.3920(12)
C21 C22 1.3954(11)
C22 C23 1.3884(13)
C23 C24 1.3899(15)
C24 C25 1.3878(14)
C25 C26 1.3907(14)
C27 C28 1.3914(12)
C27 C32 1.3987(12)
C28 C29 1.3881(13)
C29 C30 1.3912(14)
C30 C31 1.3807(16)
C31 C32 1.3898(14)
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
O1 S1 C1 C5 161.37(6)
O2 S1 C1 C5 -71.45(6)
C21 S1 C1 C5 41.88(7)
O1 S1 C1 C2 -81.99(6)
O2 S1 C1 C2 45.19(6)
C21 S1 C1 C2 158.52(5)
O1 S1 C1 S2 41.12(6)
O2 S1 C1 S2 168.30(4)
C21 S1 C1 S2 -78.37(5)
C5 C1 S2 O3 -78.24(6)
C2 C1 S2 O3 163.27(6)
S1 C1 S2 O3 43.02(6)
C5 C1 S2 O4 49.77(6)
C2 C1 S2 O4 -68.72(7)
S1 C1 S2 O4 171.03(5)
C5 C1 S2 C27 163.68(5)
C2 C1 S2 C27 45.19(7)
S1 C1 S2 C27 -75.06(5)
C5 C1 C2 C3 4.81(8)
S2 C1 C2 C3 123.41(6)
S1 C1 C2 C3 -113.11(6)
C1 C2 C3 C4 -2.47(8)
C1 C2 C3 C6 -68.76(8)
C6 C3 C4 C13 -109.82(8)
C2 C3 C4 C13 142.26(7)
C6 C3 C4 C5 107.05(7)
C2 C3 C4 C5 -0.87(9)
C2 C3 C4 C6 -107.92(7)
C13 C4 C5 C1 -143.86(7)
C3 C4 C5 C1 3.87(8)
C6 C4 C5 C1 68.36(9)
C2 C1 C5 C4 -5.35(8)
S2 C1 C5 C4 -126.40(6)
S1 C1 C5 C4 110.67(6)
C4 C3 C6 C7 110.26(8)
C2 C3 C6 C7 -149.64(7)
C2 C3 C6 C4 100.10(7)
C13 C4 C6 C7 2.56(13)
C3 C4 C6 C7 -113.56(9)
C5 C4 C6 C7 147.68(8)
C13 C4 C6 C3 116.12(9)
C5 C4 C6 C3 -98.76(8)
C3 C6 C7 C12 -3.59(12)
C4 C6 C7 C12 68.94(11)
C3 C6 C7 C8 175.85(7)
C4 C6 C7 C8 -111.62(9)
C12 C7 C8 C9 -1.44(12)
C6 C7 C8 C9 179.09(8)
C7 C8 C9 C10 0.84(14)
C8 C9 C10 C11 0.15(14)
C9 C10 C11 C12 -0.51(13)
C8 C7 C12 C11 1.08(11)
C6 C7 C12 C11 -179.49(7)
C10 C11 C12 C7 -0.11(12)
C3 C4 C13 C14 2.02(11)
C5 C4 C13 C14 143.27(7)
C6 C4 C13 C14 -71.98(11)
C3 C4 C13 C19 -68.14(10)
C5 C4 C13 C19 73.10(10)
C6 C4 C13 C19 -142.14(8)
C4 C13 C14 C19 -105.36(8)
C4 C13 C14 C15 164.68(7)
C19 C13 C14 C15 -89.95(7)
C13 C14 C15 C20 32.03(9)
C19 C14 C15 C20 -31.42(9)
C13 C14 C15 C16 136.92(7)
C19 C14 C15 C16 73.47(8)
C14 C15 C16 C17 -70.42(8)
C20 C15 C16 C17 37.02(8)
C15 C16 C17 C18 -1.45(9)
C16 C17 C18 C19 72.17(8)
C16 C17 C18 C20 -34.65(8)
C4 C13 C19 C14 112.49(8)
C4 C13 C19 C18 -158.87(7)
C14 C13 C19 C18 88.64(8)
C15 C14 C19 C13 116.04(8)
C13 C14 C19 C18 -117.75(8)
C15 C14 C19 C18 -1.71(9)
C20 C18 C19 C13 -28.31(10)
C17 C18 C19 C13 -133.24(8)
C20 C18 C19 C14 34.26(9)
C17 C18 C19 C14 -70.67(8)
C19 C18 C20 C15 -51.45(8)
C17 C18 C20 C15 56.90(7)
C14 C15 C20 C18 50.52(8)
C16 C15 C20 C18 -57.95(7)
O1 S1 C21 C26 -27.71(9)
O2 S1 C21 C26 -157.07(7)
C1 S1 C21 C26 90.99(8)
O1 S1 C21 C22 147.60(7)
O2 S1 C21 C22 18.23(8)
C1 S1 C21 C22 -93.70(7)
C26 C21 C22 C23 -1.37(14)
S1 C21 C22 C23 -176.65(7)
C21 C22 C23 C24 0.71(15)
C22 C23 C24 C25 0.17(17)
C23 C24 C25 C26 -0.42(17)
C24 C25 C26 C21 -0.22(16)
C22 C21 C26 C25 1.13(14)
S1 C21 C26 C25 176.28(8)
O3 S2 C27 C28 -20.58(9)
O4 S2 C27 C28 -150.25(7)
C1 S2 C27 C28 96.86(8)
O3 S2 C27 C32 154.63(7)
O4 S2 C27 C32 24.96(9)
C1 S2 C27 C32 -87.93(8)
C32 C27 C28 C29 1.84(14)
S2 C27 C28 C29 176.92(8)
C27 C28 C29 C30 0.61(15)
C28 C29 C30 C31 -2.16(16)
C29 C30 C31 C32 1.26(16)
C30 C31 C32 C27 1.15(15)
C28 C27 C32 C31 -2.73(15)
S2 C27 C32 C31 -177.84(8)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139043154
