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#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/09/7150950.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_7150950
loop_
_publ_author_name
'Forke, Ronny'
'Jäger, Anne'
'Knölker, Hans-Joachim'
_publ_section_title
;
 First total synthesis of clausine L and pityriazole, a metabolite of
 the human pathogenic yeast Malassezia furfur
;
_journal_issue                   14
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              2481
_journal_page_last               2483
_journal_paper_doi               10.1039/b805451g
_journal_volume                  6
_journal_year                    2008
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C28 H20 N2 O5 S'
_chemical_formula_sum            'C28 H20 N2 O5 S'
_chemical_formula_weight         496.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.45(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.061(1)
_cell_length_b                   22.545(1)
_cell_length_c                   9.161(1)
_cell_measurement_reflns_used    308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.500
_cell_measurement_theta_min      4.031?
_cell_volume                     2376.4(4)
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'
_computing_structure_refinement
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            36307
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.06
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9858
_exptl_absorpt_correction_T_min  0.8976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.,2002)'
_exptl_crystal_colour            'light grey'
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0524
_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)+(0.0437P)²+1.2622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                3315
_reflns_number_total             5184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805451g.txt
_cod_data_source_block           an59
_cod_original_cell_volume        2376.4(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7150950
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.29822(18) 0.01353(9) 0.9813(2) 0.0349(5) Uani 1 1 d . . .
C2 C 0.3740(2) 0.04577(10) 1.1001(3) 0.0382(5) Uani 1 1 d . . .
O2 O 0.35850(15) 0.10523(7) 1.0974(2) 0.0558(5) Uani 1 1 d . . .
H2 H 0.4098 0.1205 1.1672 0.084 Uiso 1 1 calc R . .
C3 C 0.46350(19) 0.01784(10) 1.2166(3) 0.0371(5) Uani 1 1 d . . .
C10 C 0.5400(2) 0.05429(11) 1.3370(3) 0.0431(6) Uani 1 1 d . . .
O4 O 0.62186(13) 0.02427(7) 1.44016(19) 0.0494(4) Uani 1 1 d . . .
O3 O 0.53243(17) 0.10831(8) 1.3447(2) 0.0686(6) Uani 1 1 d . . .
C11 C 0.7050(2) 0.05918(13) 1.5554(3) 0.0614(8) Uani 1 1 d . . .
H11A H 0.7527 0.0815 1.5081 0.092 Uiso 1 1 calc R . .
H11B H 0.7531 0.0333 1.6315 0.092 Uiso 1 1 calc R . .
H11C H 0.6642 0.0859 1.6028 0.092 Uiso 1 1 calc R . .
C4 C 0.47609(18) -0.04366(10) 1.2144(2) 0.0365(5) Uani 1 1 d . . .
H4 H 0.5340 -0.0623 1.2913 0.044 Uiso 1 1 calc R . .
C4A C 0.40318(18) -0.07678(9) 1.0990(2) 0.0340(5) Uani 1 1 d . . .
C4B C 0.38879(19) -0.13957(9) 1.0670(3) 0.0371(5) Uani 1 1 d . . .
C5 C 0.4393(2) -0.19043(10) 1.1447(3) 0.0474(6) Uani 1 1 d . . .
H5 H 0.4995 -0.1877 1.2358 0.057 Uiso 1 1 calc R . .
C6 C 0.3985(2) -0.24513(11) 1.0843(3) 0.0555(7) Uani 1 1 d . . .
H6 H 0.4301 -0.2795 1.1366 0.067 Uiso 1 1 calc R . .
C7 C 0.3106(2) -0.24938(11) 0.9462(3) 0.0569(7) Uani 1 1 d . . .
H7 H 0.2862 -0.2868 0.9065 0.068 Uiso 1 1 calc R . .
C8 C 0.2588(2) -0.20012(11) 0.8665(3) 0.0495(6) Uani 1 1 d . . .
H8 H 0.2001 -0.2034 0.7741 0.059 Uiso 1 1 calc R . .
C8A C 0.29767(19) -0.14530(10) 0.9296(3) 0.0379(5) Uani 1 1 d . . .
N9 N 0.25756(18) -0.08898(8) 0.8787(2) 0.0399(5) Uani 1 1 d . . .
C9A C 0.31684(18) -0.04757(9) 0.9816(2) 0.0328(5) Uani 1 1 d . . .
N1' N 0.08575(16) 0.07524(8) 0.63695(19) 0.0395(5) Uani 1 1 d . . .
C2' C 0.1860(2) 0.04268(10) 0.7120(3) 0.0394(5) Uani 1 1 d . . .
H2' H 0.2337 0.0236 0.6636 0.047 Uiso 1 1 calc R . .
C3' C 0.20285(19) 0.04308(9) 0.8636(2) 0.0361(5) Uani 1 1 d . . .
C3A' C 0.11024(19) 0.07791(10) 0.8903(2) 0.0360(5) Uani 1 1 d . . .
C4' C 0.0804(2) 0.09128(12) 1.0224(3) 0.0486(6) Uani 1 1 d . . .
H4' H 0.1238 0.0764 1.1169 0.058 Uiso 1 1 calc R . .
C5' C -0.0144(2) 0.12693(13) 1.0104(3) 0.0587(7) Uani 1 1 d . . .
H5' H -0.0351 0.1361 1.0977 0.070 Uiso 1 1 calc R . .
C6' C -0.0801(2) 0.14951(12) 0.8694(3) 0.0546(7) Uani 1 1 d . . .
H6' H -0.1430 0.1740 0.8647 0.066 Uiso 1 1 calc R . .
C7' C -0.05366(19) 0.13629(11) 0.7370(3) 0.0438(6) Uani 1 1 d . . .
H7' H -0.0974 0.1515 0.6429 0.053 Uiso 1 1 calc R . .
C7A' C 0.04069(18) 0.09945(10) 0.7492(2) 0.0351(5) Uani 1 1 d . . .
S S 0.05740(5) 0.09527(3) 0.45606(6) 0.04076(17) Uani 1 1 d . . .
O1A O -0.06083(14) 0.11494(8) 0.40827(18) 0.0518(5) Uani 1 1 d . . .
O1B O 0.09244(16) 0.04682(8) 0.38079(18) 0.0556(5) Uani 1 1 d . . .
C12 C 0.1491(2) 0.15578(11) 0.4577(3) 0.0431(6) Uani 1 1 d . . .
C13 C 0.2567(3) 0.14496(13) 0.4403(4) 0.0645(8) Uani 1 1 d . . .
H13 H 0.2794 0.1065 0.4256 0.077 Uiso 1 1 calc R . .
C14 C 0.3304(3) 0.19212(16) 0.4449(4) 0.0844(10) Uani 1 1 d . . .
H14 H 0.4033 0.1854 0.4331 0.101 Uiso 1 1 calc R . .
C15 C 0.2974(3) 0.24861(15) 0.4667(4) 0.0824(10) Uani 1 1 d . . .
H15 H 0.3472 0.2802 0.4681 0.099 Uiso 1 1 calc R . .
C16 C 0.1921(3) 0.25841(14) 0.4860(5) 0.0944(12) Uani 1 1 d . . .
H16 H 0.1705 0.2968 0.5028 0.113 Uiso 1 1 calc R . .
C17 C 0.1159(3) 0.21177(13) 0.4813(4) 0.0734(9) Uani 1 1 d . . .
H17 H 0.0433 0.2187 0.4941 0.088 Uiso 1 1 calc R . .
H9 H 0.201(2) -0.0835(11) 0.802(3) 0.047(7) Uiso 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
_geom_angle_publ_flag
C9A C1 C2 116.38(19) . . ?
C9A C1 C3' 122.41(19) . . ?
C2 C1 C3' 121.20(19) . . ?
O2 C2 C1 116.52(19) . . ?
O2 C2 C3 121.6(2) . . ?
C1 C2 C3 121.9(2) . . ?
C2 O2 H2 109.5 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 C10 121.5(2) . . ?
C2 C3 C10 119.0(2) . . ?
O3 C10 O4 121.2(2) . . ?
O3 C10 C3 124.2(2) . . ?
O4 C10 C3 114.6(2) . . ?
C10 O4 C11 116.44(19) . . ?
O4 C11 H11A 109.5 . . ?
O4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4A C4 C3 120.2(2) . . ?
C4A C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C4A C9A 119.12(19) . . ?
C4 C4A C4B 134.2(2) . . ?
C9A C4A C4B 106.60(19) . . ?
C5 C4B C8A 119.1(2) . . ?
C5 C4B C4A 134.2(2) . . ?
C8A C4B C4A 106.58(19) . . ?
C6 C5 C4B 118.9(2) . . ?
C6 C5 H5 120.6 . . ?
C4B C5 H5 120.6 . . ?
C5 C6 C7 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 122.0(2) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C8A 117.2(2) . . ?
C7 C8 H8 121.4 . . ?
C8A C8 H8 121.4 . . ?
C8 C8A N9 129.5(2) . . ?
C8 C8A C4B 122.1(2) . . ?
N9 C8A C4B 108.44(19) . . ?
C9A N9 C8A 109.61(19) . . ?
C9A N9 H9 127.7(17) . . ?
C8A N9 H9 122.4(17) . . ?
N9 C9A C1 128.5(2) . . ?
N9 C9A C4A 108.65(18) . . ?
C1 C9A C4A 122.86(19) . . ?
C2' N1' C7A' 108.00(17) . . ?
C2' N1' S 121.50(15) . . ?
C7A' N1' S 128.11(15) . . ?
C3' C2' N1' 110.09(19) . . ?
C3' C2' H2' 125.0 . . ?
N1' C2' H2' 125.0 . . ?
C2' C3' C3A' 107.13(19) . . ?
C2' C3' C1 126.5(2) . . ?
C3A' C3' C1 126.36(19) . . ?
C4' C3A' C7A' 119.1(2) . . ?
C4' C3A' C3' 132.7(2) . . ?
C7A' C3A' C3' 108.14(19) . . ?
C5' C4' C3A' 118.8(2) . . ?
C5' C4' H4' 120.6 . . ?
C3A' C4' H4' 120.6 . . ?
C4' C5' C6' 121.1(2) . . ?
C4' C5' H5' 119.5 . . ?
C6' C5' H5' 119.5 . . ?
C7' C6' C5' 121.4(2) . . ?
C7' C6' H6' 119.3 . . ?
C5' C6' H6' 119.3 . . ?
C6' C7' C7A' 117.4(2) . . ?
C6' C7' H7' 121.3 . . ?
C7A' C7' H7' 121.3 . . ?
C7' C7A' C3A' 122.2(2) . . ?
C7' C7A' N1' 131.3(2) . . ?
C3A' C7A' N1' 106.50(18) . . ?
O1B S O1A 120.23(11) . . ?
O1B S N1' 105.92(10) . . ?
O1A S N1' 106.21(10) . . ?
O1B S C12 108.85(11) . . ?
O1A S C12 109.26(11) . . ?
N1' S C12 105.31(11) . . ?
C17 C12 C13 121.1(3) . . ?
C17 C12 S 120.5(2) . . ?
C13 C12 S 118.4(2) . . ?
C12 C13 C14 118.8(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 118.9(3) . . ?
C12 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
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
C1 C9A 1.395(3) . ?
C1 C2 1.397(3) . ?
C1 C3' 1.479(3) . ?
C2 O2 1.353(3) . ?
C2 C3 1.417(3) . ?
O2 H2 0.8200 . ?
C3 C4 1.396(3) . ?
C3 C10 1.460(3) . ?
C10 O3 1.225(3) . ?
C10 O4 1.329(3) . ?
O4 C11 1.451(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C4 C4A 1.376(3) . ?
C4 H4 0.9300 . ?
C4A C9A 1.415(3) . ?
C4A C4B 1.445(3) . ?
C4B C5 1.390(3) . ?
C4B C8A 1.407(3) . ?
C5 C6 1.381(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(4) . ?
C7 H7 0.9300 . ?
C8 C8A 1.385(3) . ?
C8 H8 0.9300 . ?
C8A N9 1.389(3) . ?
N9 C9A 1.367(3) . ?
N9 H9 0.83(2) . ?
N1' C2' 1.405(3) . ?
N1' C7A' 1.409(3) . ?
N1' S 1.6515(18) . ?
C2' C3' 1.342(3) . ?
C2' H2' 0.9300 . ?
C3' C3A' 1.445(3) . ?
C3A' C4' 1.395(3) . ?
C3A' C7A' 1.400(3) . ?
C4' C5' 1.375(4) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.393(4) . ?
C5' H5' 0.9300 . ?
C6' C7' 1.376(3) . ?
C6' H6' 0.9300 . ?
C7' C7A' 1.386(3) . ?
C7' H7' 0.9300 . ?
S O1B 1.4219(18) . ?
S O1A 1.4309(17) . ?
S C12 1.754(2) . ?
C12 C17 1.361(4) . ?
C12 C13 1.376(4) . ?
C13 C14 1.378(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.352(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(4) . ?
C16 H16 0.9300 . ?
C17 H17 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
_geom_torsion_publ_flag
C9A C1 C2 O2 178.0(2) . . . . ?
C3' C1 C2 O2 -2.8(3) . . . . ?
C9A C1 C2 C3 -1.3(3) . . . . ?
C3' C1 C2 C3 177.9(2) . . . . ?
O2 C2 C3 C4 -180.0(2) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
O2 C2 C3 C10 0.5(3) . . . . ?
C1 C2 C3 C10 179.8(2) . . . . ?
C4 C3 C10 O3 -179.7(2) . . . . ?
C2 C3 C10 O3 -0.2(4) . . . . ?
C4 C3 C10 O4 1.1(3) . . . . ?
C2 C3 C10 O4 -179.3(2) . . . . ?
O3 C10 O4 C11 -3.6(3) . . . . ?
C3 C10 O4 C11 175.6(2) . . . . ?
C2 C3 C4 C4A 0.9(3) . . . . ?
C10 C3 C4 C4A -179.6(2) . . . . ?
C3 C4 C4A C9A 1.0(3) . . . . ?
C3 C4 C4A C4B -176.4(2) . . . . ?
C4 C4A C4B C5 3.8(5) . . . . ?
C9A C4A C4B C5 -173.8(3) . . . . ?
C4 C4A C4B C8A 179.7(2) . . . . ?
C9A C4A C4B C8A 2.1(2) . . . . ?
C8A C4B C5 C6 0.1(3) . . . . ?
C4A C4B C5 C6 175.6(2) . . . . ?
C4B C5 C6 C7 1.7(4) . . . . ?
C5 C6 C7 C8 -1.8(4) . . . . ?
C6 C7 C8 C8A -0.1(4) . . . . ?
C7 C8 C8A N9 -176.4(2) . . . . ?
C7 C8 C8A C4B 2.0(4) . . . . ?
C5 C4B C8A C8 -2.0(3) . . . . ?
C4A C4B C8A C8 -178.6(2) . . . . ?
C5 C4B C8A N9 176.6(2) . . . . ?
C4A C4B C8A N9 0.0(2) . . . . ?
C8 C8A N9 C9A 176.3(2) . . . . ?
C4B C8A N9 C9A -2.3(3) . . . . ?
C8A N9 C9A C1 -174.6(2) . . . . ?
C8A N9 C9A C4A 3.6(3) . . . . ?
C2 C1 C9A N9 -178.8(2) . . . . ?
C3' C1 C9A N9 2.0(4) . . . . ?
C2 C1 C9A C4A 3.3(3) . . . . ?
C3' C1 C9A C4A -175.9(2) . . . . ?
C4 C4A C9A N9 178.49(19) . . . . ?
C4B C4A C9A N9 -3.5(2) . . . . ?
C4 C4A C9A C1 -3.2(3) . . . . ?
C4B C4A C9A C1 174.8(2) . . . . ?
C7A' N1' C2' C3' 2.7(3) . . . . ?
S N1' C2' C3' 166.50(16) . . . . ?
N1' C2' C3' C3A' -0.5(3) . . . . ?
N1' C2' C3' C1 179.5(2) . . . . ?
C9A C1 C3' C2' -59.1(3) . . . . ?
C2 C1 C3' C2' 121.8(3) . . . . ?
C9A C1 C3' C3A' 121.0(2) . . . . ?
C2 C1 C3' C3A' -58.2(3) . . . . ?
C2' C3' C3A' C4' 176.7(3) . . . . ?
C1 C3' C3A' C4' -3.3(4) . . . . ?
C2' C3' C3A' C7A' -1.9(3) . . . . ?
C1 C3' C3A' C7A' 178.1(2) . . . . ?
C7A' C3A' C4' C5' -2.1(4) . . . . ?
C3' C3A' C4' C5' 179.4(3) . . . . ?
C3A' C4' C5' C6' 0.0(4) . . . . ?
C4' C5' C6' C7' 1.0(4) . . . . ?
C5' C6' C7' C7A' 0.2(4) . . . . ?
C6' C7' C7A' C3A' -2.4(4) . . . . ?
C6' C7' C7A' N1' 176.0(2) . . . . ?
C4' C3A' C7A' C7' 3.4(3) . . . . ?
C3' C3A' C7A' C7' -177.8(2) . . . . ?
C4' C3A' C7A' N1' -175.3(2) . . . . ?
C3' C3A' C7A' N1' 3.5(2) . . . . ?
C2' N1' C7A' C7' 177.6(2) . . . . ?
S N1' C7A' C7' 15.2(4) . . . . ?
C2' N1' C7A' C3A' -3.8(2) . . . . ?
S N1' C7A' C3A' -166.17(17) . . . . ?
C2' N1' S O1B 38.2(2) . . . . ?
C7A' N1' S O1B -161.57(19) . . . . ?
C2' N1' S O1A 167.08(17) . . . . ?
C7A' N1' S O1A -32.6(2) . . . . ?
C2' N1' S C12 -77.1(2) . . . . ?
C7A' N1' S C12 83.2(2) . . . . ?
O1B S C12 C17 160.8(2) . . . . ?
O1A S C12 C17 27.7(3) . . . . ?
N1' S C12 C17 -86.0(2) . . . . ?
O1B S C12 C13 -21.6(2) . . . . ?
O1A S C12 C13 -154.7(2) . . . . ?
N1' S C12 C13 91.6(2) . . . . ?
C17 C12 C13 C14 -1.0(4) . . . . ?
S C12 C13 C14 -178.5(2) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C14 C15 C16 1.0(6) . . . . ?
C14 C15 C16 C17 -1.2(6) . . . . ?
C13 C12 C17 C16 0.7(5) . . . . ?
S C12 C17 C16 178.2(3) . . . . ?
C15 C16 C17 C12 0.4(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653427
2 PubChem 24899132
