#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/51/7105169.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_7105169
loop_
_publ_author_name
'Wang, Ya-Hui'
'Zhu, Li-Li'
'Zhang, Yu-Xin'
'Chen, Zili'
_publ_section_title
;
 Diastereoselective gamma-vinyl butyrolactone synthesis via gold
 catalyzed cyclization of allylic acetate.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              577
_journal_page_last               579
_journal_paper_doi               10.1039/b913348h
_journal_volume                  46
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_sum            'C25 H29 N O6 S'
_chemical_formula_weight         471.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.814(2)
_cell_length_b                   5.9898(12)
_cell_length_c                   17.425(4)
_cell_measurement_reflns_used    4214
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.912
_cell_measurement_theta_min      1.793
_cell_volume                     1185.3(4)
_computing_cell_refinement       crystalclear
_computing_data_collection       'crystalclear(Rigaku/MSC Inc., 2005)'
_computing_data_reduction        crystalclear
_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      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'rigaku saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8646
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.9654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_extinction_coef       0.047(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3921
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0473P)²+0.3851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                3774
_reflns_number_total             3921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913348h.txt
_cod_data_source_block           r90926f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7105169
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.16411(4) 0.83575(10) 0.78980(3) 0.02401(16) Uani 1 1 d . . .
O1 O 0.26612(14) 0.6966(3) 0.81383(9) 0.0334(4) Uani 1 1 d . . .
O2 O 0.17285(15) 1.0716(3) 0.80363(10) 0.0338(4) Uani 1 1 d . . .
O3 O 0.25569(12) 0.3182(3) 0.66746(8) 0.0226(3) Uani 1 1 d . . .
O4 O 0.24280(16) 0.6187(3) 0.58843(11) 0.0388(5) Uani 1 1 d . . .
O5 O 0.59957(19) -0.0624(5) 0.85488(11) 0.0600(7) Uani 1 1 d . . .
O6 O 0.53306(18) 0.1499(4) 0.93617(10) 0.0546(6) Uani 1 1 d . . .
N1 N 0.11268(15) 0.8016(3) 0.69367(10) 0.0238(4) Uani 1 1 d . . .
C1 C -0.1975(3) 0.5036(5) 0.95127(17) 0.0434(7) Uani 1 1 d . . .
H1A H -0.1988 0.3434 0.9515 0.065 Uiso 1 1 calc R . .
H1B H -0.2739 0.5590 0.9231 0.065 Uiso 1 1 calc R . .
H1C H -0.1767 0.5577 1.0052 0.065 Uiso 1 1 calc R . .
C2 C -0.1078(2) 0.5834(4) 0.91029(13) 0.0295(5) Uani 1 1 d . . .
C3 C -0.1182(2) 0.7955(4) 0.87567(13) 0.0305(6) Uani 1 1 d . . .
H3 H -0.1813 0.8864 0.8774 0.037 Uiso 1 1 calc R . .
C4 C -0.03566(19) 0.8717(4) 0.83890(13) 0.0264(5) Uani 1 1 d . . .
H4 H -0.0429 1.0136 0.8164 0.032 Uiso 1 1 calc R . .
C5 C 0.05842(19) 0.7351(4) 0.83570(13) 0.0238(5) Uani 1 1 d . . .
C6 C 0.0703(2) 0.5223(4) 0.86923(13) 0.0275(5) Uani 1 1 d . . .
H6 H 0.1324 0.4301 0.8666 0.033 Uiso 1 1 calc R . .
C7 C -0.0133(2) 0.4506(5) 0.90696(13) 0.0318(6) Uani 1 1 d . . .
H7 H -0.0054 0.3099 0.9305 0.038 Uiso 1 1 calc R . .
C8 C 0.01536(19) 0.9431(5) 0.64731(14) 0.0322(6) Uani 1 1 d . . .
H8A H -0.0114 1.0440 0.6822 0.039 Uiso 1 1 calc R . .
H8B H 0.0402 1.0304 0.6080 0.039 Uiso 1 1 calc R . .
C9 C -0.0781(3) 0.7868(5) 0.60840(19) 0.0498(8) Uani 1 1 d . . .
H9A H -0.1287 0.8503 0.5597 0.060 Uiso 1 1 calc R . .
H9B H -0.1256 0.7468 0.6437 0.060 Uiso 1 1 calc R . .
C10 C -0.0111(2) 0.5843(5) 0.59015(16) 0.0429(7) Uani 1 1 d . . .
H10A H 0.0102 0.6056 0.5407 0.051 Uiso 1 1 calc R . .
H10B H -0.0581 0.4498 0.5859 0.051 Uiso 1 1 calc R . .
C11 C 0.10011(19) 0.5701(4) 0.66223(13) 0.0255(5) Uani 1 1 d . . .
H11 H 0.0883 0.4648 0.7024 0.031 Uiso 1 1 calc R . .
C12 C 0.20827(19) 0.5079(4) 0.63550(13) 0.0232(5) Uani 1 1 d . . .
C13 C 0.36511(18) 0.2468(4) 0.64949(12) 0.0227(5) Uani 1 1 d . . .
H13 H 0.4137 0.3775 0.6467 0.027 Uiso 1 1 calc R . .
C14 C 0.33560(18) 0.1242(4) 0.57161(13) 0.0233(5) Uani 1 1 d . . .
H14 H 0.2849 0.0025 0.5651 0.028 Uiso 1 1 calc R . .
C15 C 0.37825(18) 0.1807(4) 0.51145(13) 0.0229(5) Uani 1 1 d . . .
H15 H 0.4281 0.3037 0.5190 0.027 Uiso 1 1 calc R . .
C16 C 0.35376(18) 0.0661(4) 0.43352(13) 0.0225(5) Uani 1 1 d . . .
C17 C 0.30277(18) -0.1454(4) 0.42008(13) 0.0245(5) Uani 1 1 d . . .
H17 H 0.2874 -0.2238 0.4622 0.029 Uiso 1 1 calc R . .
C18 C 0.2748(2) -0.2400(4) 0.34442(14) 0.0286(5) Uani 1 1 d . . .
H18 H 0.2408 -0.3812 0.3361 0.034 Uiso 1 1 calc R . .
C19 C 0.2973(2) -0.1242(4) 0.28096(14) 0.0318(6) Uani 1 1 d . . .
H19 H 0.2764 -0.1863 0.2301 0.038 Uiso 1 1 calc R . .
C20 C 0.3509(2) 0.0833(4) 0.29344(14) 0.0318(6) Uani 1 1 d . . .
H20 H 0.3671 0.1601 0.2513 0.038 Uiso 1 1 calc R . .
C21 C 0.3805(2) 0.1762(4) 0.37004(14) 0.0283(5) Uani 1 1 d . . .
H21 H 0.4186 0.3136 0.3789 0.034 Uiso 1 1 calc R . .
C22 C 0.4286(2) 0.0982(4) 0.71876(13) 0.0277(5) Uani 1 1 d . . .
H22A H 0.3816 -0.0345 0.7189 0.033 Uiso 1 1 calc R . .
H22B H 0.5030 0.0510 0.7107 0.033 Uiso 1 1 calc R . .
C23 C 0.4519(2) 0.2125(5) 0.79937(13) 0.0299(5) Uani 1 1 d . . .
H23A H 0.4847 0.3595 0.7961 0.036 Uiso 1 1 calc R . .
H23B H 0.3780 0.2316 0.8127 0.036 Uiso 1 1 calc R . .
C24 C 0.5351(2) 0.0820(5) 0.86413(14) 0.0346(6) Uani 1 1 d . . .
C25 C 0.6137(3) 0.0437(7) 1.00351(16) 0.0671(11) Uani 1 1 d . . .
H25A H 0.6003 -0.1145 1.0008 0.101 Uiso 1 1 calc R . .
H25B H 0.6014 0.1010 1.0520 0.101 Uiso 1 1 calc R . .
H25C H 0.6931 0.0739 1.0026 0.101 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'
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
_geom_angle_publ_flag
O1 S1 O2 120.66(11) . . ?
O1 S1 N1 105.85(10) . . ?
O2 S1 N1 106.61(10) . . ?
O1 S1 C5 108.24(11) . . ?
O2 S1 C5 106.73(11) . . ?
N1 S1 C5 108.27(10) . . ?
C12 O3 C13 117.04(16) . . ?
C24 O6 C25 117.1(3) . . ?
C8 N1 C11 110.55(18) . . ?
C8 N1 S1 120.23(15) . . ?
C11 N1 S1 117.90(15) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 118.7(2) . . ?
C7 C2 C1 121.1(2) . . ?
C3 C2 C1 120.1(2) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 S1 120.06(18) . . ?
C4 C5 S1 119.31(18) . . ?
C5 C6 C7 118.5(2) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C2 C7 C6 121.7(2) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 N1 105.1(2) . . ?
C9 C8 H8A 110.7 . . ?
N1 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
N1 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C8 C9 C10 103.7(2) . . ?
C8 C9 H9A 111.0 . . ?
C10 C9 H9A 111.0 . . ?
C8 C9 H9B 111.0 . . ?
C10 C9 H9B 111.0 . . ?
H9A C9 H9B 109.0 . . ?
C9 C10 C11 104.3(2) . . ?
C9 C10 H10A 110.9 . . ?
C11 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
C11 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
N1 C11 C12 109.58(18) . . ?
N1 C11 C10 102.96(19) . . ?
C12 C11 C10 111.17(19) . . ?
N1 C11 H11 111.0 . . ?
C12 C11 H11 111.0 . . ?
C10 C11 H11 111.0 . . ?
O4 C12 O3 125.1(2) . . ?
O4 C12 C11 122.8(2) . . ?
O3 C12 C11 112.10(18) . . ?
O3 C13 C14 109.64(17) . . ?
O3 C13 C22 105.69(17) . . ?
C14 C13 C22 111.87(19) . . ?
O3 C13 H13 109.9 . . ?
C14 C13 H13 109.9 . . ?
C22 C13 H13 109.9 . . ?
C15 C14 C13 123.2(2) . . ?
C15 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C14 C15 C16 126.0(2) . . ?
C14 C15 H15 117.0 . . ?
C16 C15 H15 117.0 . . ?
C17 C16 C21 118.5(2) . . ?
C17 C16 C15 122.8(2) . . ?
C21 C16 C15 118.6(2) . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C16 C21 C20 121.1(2) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C13 113.2(2) . . ?
C23 C22 H22A 108.9 . . ?
C13 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C13 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 112.1(2) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
O5 C24 O6 122.0(2) . . ?
O5 C24 C23 126.0(2) . . ?
O6 C24 C23 112.0(2) . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 O1 1.4296(17) . ?
S1 O2 1.4323(18) . ?
S1 N1 1.6295(18) . ?
S1 C5 1.764(2) . ?
O3 C12 1.320(3) . ?
O3 C13 1.475(2) . ?
O4 C12 1.210(3) . ?
O5 C24 1.193(3) . ?
O6 C24 1.326(3) . ?
O6 C25 1.439(4) . ?
N1 C8 1.477(3) . ?
N1 C11 1.483(3) . ?
C1 C2 1.510(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.384(4) . ?
C2 C3 1.398(4) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(3) . ?
C6 C7 1.397(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.463(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.529(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.549(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.522(3) . ?
C11 H11 0.9800 . ?
C13 C14 1.497(3) . ?
C13 C22 1.521(3) . ?
C13 H13 0.9800 . ?
C14 C15 1.326(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.477(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(3) . ?
C16 C21 1.397(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.398(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.518(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.496(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
_geom_torsion_publ_flag
O1 S1 N1 C8 -172.27(18) . . . . ?
O2 S1 N1 C8 -42.6(2) . . . . ?
C5 S1 N1 C8 71.86(19) . . . . ?
O1 S1 N1 C11 47.53(18) . . . . ?
O2 S1 N1 C11 177.15(16) . . . . ?
C5 S1 N1 C11 -68.34(18) . . . . ?
C7 C2 C3 C4 -0.1(3) . . . . ?
C1 C2 C3 C4 179.1(2) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C3 C4 C5 S1 -179.18(17) . . . . ?
O1 S1 C5 C6 -15.5(2) . . . . ?
O2 S1 C5 C6 -146.82(18) . . . . ?
N1 S1 C5 C6 98.75(19) . . . . ?
O1 S1 C5 C4 163.61(17) . . . . ?
O2 S1 C5 C4 32.3(2) . . . . ?
N1 S1 C5 C4 -82.09(19) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
S1 C5 C6 C7 178.29(17) . . . . ?
C3 C2 C7 C6 -0.8(3) . . . . ?
C1 C2 C7 C6 180.0(2) . . . . ?
C5 C6 C7 C2 1.3(3) . . . . ?
C11 N1 C8 C9 20.6(3) . . . . ?
S1 N1 C8 C9 -122.3(2) . . . . ?
N1 C8 C9 C10 -34.5(3) . . . . ?
C8 C9 C10 C11 36.0(3) . . . . ?
C8 N1 C11 C12 120.5(2) . . . . ?
S1 N1 C11 C12 -95.65(19) . . . . ?
C8 N1 C11 C10 2.2(2) . . . . ?
S1 N1 C11 C10 145.97(16) . . . . ?
C9 C10 C11 N1 -23.0(3) . . . . ?
C9 C10 C11 C12 -140.3(2) . . . . ?
C13 O3 C12 O4 5.5(3) . . . . ?
C13 O3 C12 C11 -176.68(17) . . . . ?
N1 C11 C12 O4 -54.3(3) . . . . ?
C10 C11 C12 O4 58.8(3) . . . . ?
N1 C11 C12 O3 127.81(19) . . . . ?
C10 C11 C12 O3 -119.0(2) . . . . ?
C12 O3 C13 C14 -84.6(2) . . . . ?
C12 O3 C13 C22 154.63(18) . . . . ?
O3 C13 C14 C15 125.4(2) . . . . ?
C22 C13 C14 C15 -117.7(2) . . . . ?
C13 C14 C15 C16 179.4(2) . . . . ?
C14 C15 C16 C17 -14.5(4) . . . . ?
C14 C15 C16 C21 164.1(2) . . . . ?
C21 C16 C17 C18 -2.7(3) . . . . ?
C15 C16 C17 C18 175.9(2) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C17 C18 C19 C20 1.9(3) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C17 C16 C21 C20 3.7(3) . . . . ?
C15 C16 C21 C20 -175.0(2) . . . . ?
C19 C20 C21 C16 -1.9(3) . . . . ?
O3 C13 C22 C23 -56.5(2) . . . . ?
C14 C13 C22 C23 -175.81(19) . . . . ?
C13 C22 C23 C24 -168.27(19) . . . . ?
C25 O6 C24 O5 0.9(4) . . . . ?
C25 O6 C24 C23 -177.1(3) . . . . ?
C22 C23 C24 O5 17.7(4) . . . . ?
C22 C23 C24 O6 -164.3(2) . . . . ?
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 ChemSpider 30653172
