#------------------------------------------------------------------------------
#$Date: 2017-10-13 10:42:48 +0200 (vie 13 de oct de 2017) $
#$Revision: 201978 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/98/2229883.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229883
loop_
_publ_author_name
'Qian, Jing-Jing'
'Hu, Xiu-Rong'
'Gu, Jianming'
'Wu, Su-Xiang'
_publ_section_title
;
 Eprosartan mesylate, an angiotensin II receptor antagonist
;
_journal_coeditor_code           YA2135
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o770
_journal_page_last               o771
_journal_paper_doi               10.1107/S1600536811006659
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'C23 H25 N2 O4 S +, C H3 O3 S -'
_chemical_formula_sum            'C24 H28 N2 O7 S2'
_chemical_formula_weight         520.60
_chemical_name_common            'eprosartan mesylate'
_chemical_name_systematic
;
2-butyl-1-(4-carboxybenzyl)-5-[(E)-2-carboxy-3-(thiophen-2-yl)prop-
1-enyl]-1H-imidazol-3-ium methanesulfonate
;
_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                112.700(2)
_cell_angle_beta                 101.3860(10)
_cell_angle_gamma                96.7180(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6635(4)
_cell_length_b                   12.6935(7)
_cell_length_c                   13.6679(8)
_cell_measurement_reflns_used    8503
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1327.97(13)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku,2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS-RAPID/ZJUG'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10590
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4689
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.111
_refine_ls_R_factor_gt           0.083
_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)+(0.0839P)²+3.6024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.205
_refine_ls_wR_factor_ref         0.225
_reflns_number_gt                3248
_reflns_number_total             4689
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ya2135.cif
_cod_data_source_block           I
_cod_original_cell_volume        1327.97(12)
_cod_database_code               2229883
_cod_database_fobs_code          2229883
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O2 0.4103(5) 0.4459(4) 0.8655(3) 0.0774(12) Uani d . 1 . .
O O7 1.0612(4) 0.4213(4) 0.3064(4) 0.0925(14) Uani d . 1 . .
O O5 0.7861(5) 0.4244(5) 0.3127(4) 0.0928(14) Uani d . 1 . .
O O6 0.8704(7) 0.2450(4) 0.2308(5) 0.1191(19) Uani d . 1 . .
C C24 0.8490(8) 0.3725(6) 0.1275(5) 0.0821(17) Uani d . 1 . .
H H24A 0.7348 0.3368 0.0906 0.123 Uiso calc R 1 . .
H H24B 0.9153 0.3287 0.0829 0.123 Uiso calc R 1 . .
H H24C 0.8707 0.4537 0.1366 0.123 Uiso calc R 1 . .
O O4 0.3022(10) -0.1534(7) 0.6016(7) 0.165(3) Uani d U 1 . .
S S2 0.89587(14) 0.36913(11) 0.25638(10) 0.0517(4) Uani d . 1 . .
S S1 0.9345(2) 0.2510(2) 0.84615(15) 0.0991(7) Uani d . 1 . .
N N1 0.3712(4) 0.3219(3) 0.4681(3) 0.0437(8) Uani d . 1 . .
N N2 0.5741(4) 0.3570(3) 0.4086(3) 0.0449(8) Uani d . 1 . .
H H2A 0.6329 0.3611 0.3640 0.054 Uiso calc R 1 . .
O O1 0.6716(4) 0.4864(4) 0.9480(3) 0.0751(11) Uani d . 1 . .
H H1 0.6375 0.5105 1.0044 0.113 Uiso calc R 1 . .
C C1 0.5038(5) 0.3802(4) 0.5597(3) 0.0431(10) Uani d . 1 . .
C C3 0.4180(5) 0.3063(4) 0.3763(3) 0.0443(10) Uani d . 1 . .
C C2 0.6297(5) 0.4018(4) 0.5203(3) 0.0450(10) Uani d . 1 . .
H H2 0.7370 0.4409 0.5625 0.054 Uiso calc R 1 . .
O O3 0.1466(5) -0.0801(4) 0.7013(4) 0.0770(11) Uani d . 1 . .
H H3 0.1472 -0.1412 0.7116 0.116 Uiso calc R 1 . .
C C4 0.4876(5) 0.4100(4) 0.6710(3) 0.0473(10) Uani d . 1 . .
H H4 0.3906 0.4325 0.6850 0.057 Uiso calc R 1 . .
C C12 0.2101(5) 0.2783(4) 0.4736(4) 0.0511(11) Uani d . 1 . .
H H12A 0.1341 0.2465 0.3995 0.061 Uiso calc R 1 . .
H H12B 0.1716 0.3436 0.5233 0.061 Uiso calc R 1 . .
C C5 0.5937(6) 0.4090(4) 0.7544(4) 0.0499(11) Uani d . 1 . .
C C15 0.1446(6) 0.0995(4) 0.6343(4) 0.0561(12) Uani d . 1 . .
H H15 0.0945 0.1024 0.6910 0.067 Uiso calc R 1 . .
C C13 0.2129(5) 0.1834(4) 0.5152(4) 0.0463(10) Uani d . 1 . .
C C6 0.5533(6) 0.4495(5) 0.8623(4) 0.0552(12) Uani d . 1 . .
C C14 0.1433(6) 0.1868(4) 0.5977(4) 0.0553(12) Uani d . 1 . .
H H14 0.0936 0.2498 0.6301 0.066 Uiso calc R 1 . .
C C7 0.7515(6) 0.3701(5) 0.7518(4) 0.0636(14) Uani d . 1 . .
H H7A 0.7659 0.3455 0.6766 0.076 Uiso calc R 1 . .
H H7B 0.8415 0.4365 0.8025 0.076 Uiso calc R 1 . .
C C17 0.2873(7) 0.0043(5) 0.5060(5) 0.0708(15) Uani d . 1 . .
H H17 0.3372 -0.0585 0.4737 0.085 Uiso calc R 1 . .
C C9 0.6218(6) 0.1805(4) 0.7697(4) 0.0523(11) Uani d . 1 . .
H H9 0.5112 0.1735 0.7374 0.063 Uiso calc R 1 . .
C C8 0.7559(7) 0.2699(5) 0.7850(4) 0.0625(14) Uani d . 1 . .
C C16 0.2179(6) 0.0083(4) 0.5895(4) 0.0547(11) Uani d . 1 . .
C C18 0.2848(7) 0.0905(4) 0.4692(5) 0.0649(14) Uani d . 1 . .
H H18 0.3328 0.0867 0.4115 0.078 Uiso calc R 1 . .
C C20 0.3160(6) 0.2441(5) 0.2616(4) 0.0629(13) Uani d . 1 . .
H H20A 0.2265 0.2843 0.2530 0.075 Uiso calc R 1 . .
H H20B 0.2678 0.1640 0.2497 0.075 Uiso calc R 1 . .
C C19 0.2231(8) -0.0823(5) 0.6307(6) 0.0813(18) Uani d . 1 . .
C C10 0.6885(12) 0.1052(6) 0.8128(6) 0.100(2) Uani d . 1 . .
H H10 0.6227 0.0400 0.8130 0.120 Uiso calc R 1 . .
C C22 0.2867(9) 0.1741(8) 0.0603(5) 0.114(3) Uani d . 1 . .
H H22A 0.1978 0.2157 0.0554 0.137 Uiso calc R 1 . .
H H22B 0.2389 0.0937 0.0480 0.137 Uiso calc R 1 . .
C C21 0.3989(7) 0.2353(6) 0.1744(4) 0.0809(17) Uani d . 1 . .
H H21A 0.4492 0.3149 0.1863 0.097 Uiso calc R 1 . .
H H21B 0.4860 0.1923 0.1804 0.097 Uiso calc R 1 . .
C C11 0.8466(12) 0.1306(7) 0.8526(6) 0.103(2) Uani d . 1 . .
H H11 0.9040 0.0853 0.8817 0.123 Uiso calc R 1 . .
C C23 0.3652(14) 0.1675(11) -0.0273(10) 0.167(4) Uani d U 1 . .
H H23A 0.2858 0.1265 -0.0990 0.251 Uiso calc R 1 . .
H H23B 0.4520 0.1248 -0.0243 0.251 Uiso calc R 1 . .
H H23C 0.4102 0.2466 -0.0171 0.251 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 C24 H24A . . 109.5 ?
S2 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
S2 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
O7 S2 O5 . . 116.2(3) ?
O7 S2 O6 . . 109.4(3) ?
O5 S2 O6 . . 112.5(3) ?
O7 S2 C24 . . 107.5(3) ?
O5 S2 C24 . . 106.6(3) ?
O6 S2 C24 . . 103.8(3) ?
C11 S1 C8 . . 92.4(4) ?
C3 N1 C1 . . 109.3(3) ?
C3 N1 C12 . . 126.4(4) ?
C1 N1 C12 . . 124.1(3) ?
C3 N2 C2 . . 110.5(3) ?
C3 N2 H2A . . 124.7 ?
C2 N2 H2A . . 124.7 ?
C6 O1 H1 . . 109.5 ?
C2 C1 N1 . . 106.1(4) ?
C2 C1 C4 . . 132.7(4) ?
N1 C1 C4 . . 121.2(4) ?
N2 C3 N1 . . 106.7(4) ?
N2 C3 C20 . . 126.8(4) ?
N1 C3 C20 . . 126.6(4) ?
C1 C2 N2 . . 107.3(4) ?
C1 C2 H2 . . 126.3 ?
N2 C2 H2 . . 126.3 ?
C19 O3 H3 . . 109.5 ?
C5 C4 C1 . . 126.8(4) ?
C5 C4 H4 . . 116.6 ?
C1 C4 H4 . . 116.6 ?
N1 C12 C13 . . 110.8(3) ?
N1 C12 H12A . . 109.5 ?
C13 C12 H12A . . 109.5 ?
N1 C12 H12B . . 109.5 ?
C13 C12 H12B . . 109.5 ?
H12A C12 H12B . . 108.1 ?
C4 C5 C6 . . 116.9(4) ?
C4 C5 C7 . . 126.8(4) ?
C6 C5 C7 . . 116.4(4) ?
C16 C15 C14 . . 120.5(4) ?
C16 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
C14 C13 C18 . . 118.6(4) ?
C14 C13 C12 . . 120.9(4) ?
C18 C13 C12 . . 120.5(4) ?
O2 C6 O1 . . 123.5(4) ?
O2 C6 C5 . . 120.0(4) ?
O1 C6 C5 . . 116.5(4) ?
C13 C14 C15 . . 120.6(4) ?
C13 C14 H14 . . 119.7 ?
C15 C14 H14 . . 119.7 ?
C8 C7 C5 . . 111.0(4) ?
C8 C7 H7A . . 109.4 ?
C5 C7 H7A . . 109.4 ?
C8 C7 H7B . . 109.4 ?
C5 C7 H7B . . 109.4 ?
H7A C7 H7B . . 108.0 ?
C18 C17 C16 . . 120.4(5) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C10 C9 C8 . . 106.3(5) ?
C10 C9 H9 . . 126.9 ?
C8 C9 H9 . . 126.9 ?
C9 C8 C7 . . 127.8(4) ?
C9 C8 S1 . . 112.1(4) ?
C7 C8 S1 . . 120.0(4) ?
C15 C16 C17 . . 119.0(4) ?
C15 C16 C19 . . 120.4(5) ?
C17 C16 C19 . . 120.7(5) ?
C17 C18 C13 . . 120.9(5) ?
C17 C18 H18 . . 119.6 ?
C13 C18 H18 . . 119.6 ?
C3 C20 C21 . . 115.9(4) ?
C3 C20 H20A . . 108.3 ?
C21 C20 H20A . . 108.3 ?
C3 C20 H20B . . 108.3 ?
C21 C20 H20B . . 108.3 ?
H20A C20 H20B . . 107.4 ?
O4 C19 O3 . . 121.1(7) ?
O4 C19 C16 . . 120.6(7) ?
O3 C19 C16 . . 118.3(5) ?
C11 C10 C9 . . 116.6(7) ?
C11 C10 H10 . . 121.7 ?
C9 C10 H10 . . 121.7 ?
C21 C22 C23 . . 113.8(7) ?
C21 C22 H22A . . 108.8 ?
C23 C22 H22A . . 108.8 ?
C21 C22 H22B . . 108.8 ?
C23 C22 H22B . . 108.8 ?
H22A C22 H22B . . 107.7 ?
C22 C21 C20 . . 112.9(5) ?
C22 C21 H21A . . 109.0 ?
C20 C21 H21A . . 109.0 ?
C22 C21 H21B . . 109.0 ?
C20 C21 H21B . . 109.0 ?
H21A C21 H21B . . 107.8 ?
C10 C11 S1 . . 112.7(6) ?
C10 C11 H11 . . 123.7 ?
S1 C11 H11 . . 123.7 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O2 C6 . 1.245(6) ?
O7 S2 . 1.414(4) ?
O5 S2 . 1.421(4) ?
O6 S2 . 1.455(4) ?
C24 S2 . 1.747(5) ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
O4 C19 . 1.191(8) ?
S1 C11 . 1.668(8) ?
S1 C8 . 1.698(5) ?
N1 C3 . 1.343(5) ?
N1 C1 . 1.398(5) ?
N1 C12 . 1.468(5) ?
N2 C3 . 1.334(5) ?
N2 C2 . 1.365(5) ?
N2 H2A . 0.8800 ?
O1 C6 . 1.277(6) ?
O1 H1 . 0.8400 ?
C1 C2 . 1.353(6) ?
C1 C4 . 1.459(6) ?
C3 C20 . 1.482(6) ?
C2 H2 . 0.9500 ?
O3 C19 . 1.268(7) ?
O3 H3 . 0.8400 ?
C4 C5 . 1.320(6) ?
C4 H4 . 0.9500 ?
C12 C13 . 1.518(6) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C5 C6 . 1.491(6) ?
C5 C7 . 1.509(6) ?
C15 C16 . 1.378(7) ?
C15 C14 . 1.381(6) ?
C15 H15 . 0.9500 ?
C13 C14 . 1.370(6) ?
C13 C18 . 1.388(7) ?
C14 H14 . 0.9500 ?
C7 C8 . 1.509(7) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C17 C18 . 1.369(7) ?
C17 C16 . 1.378(7) ?
C17 H17 . 0.9500 ?
C9 C10 . 1.423(9) ?
C9 C8 . 1.448(7) ?
C9 H9 . 0.9500 ?
C16 C19 . 1.465(7) ?
C18 H18 . 0.9500 ?
C20 C21 . 1.484(7) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C10 C11 . 1.320(10) ?
C10 H10 . 0.9500 ?
C22 C21 . 1.506(8) ?
C22 C23 . 1.470(12) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C11 H11 . 0.9500 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2A O5 . 0.88 1.86 2.697(5) 158
O1 H1 O2 2_667 0.84 1.80 2.628(5) 171
O3 H3 O6 2_656 0.84 1.78 2.597(5) 162
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 N1 C1 C2 . . . . 1.7(5) ?
C12 N1 C1 C2 . . . . 177.7(4) ?
C3 N1 C1 C4 . . . . 179.3(4) ?
C12 N1 C1 C4 . . . . -4.7(6) ?
C2 N2 C3 N1 . . . . 2.1(5) ?
C2 N2 C3 C20 . . . . -177.6(4) ?
C1 N1 C3 N2 . . . . -2.3(5) ?
C12 N1 C3 N2 . . . . -178.2(4) ?
C1 N1 C3 C20 . . . . 177.3(4) ?
C12 N1 C3 C20 . . . . 1.5(7) ?
N1 C1 C2 N2 . . . . -0.4(5) ?
C4 C1 C2 N2 . . . . -177.6(4) ?
C3 N2 C2 C1 . . . . -1.1(5) ?
C2 C1 C4 C5 . . . . -39.5(8) ?
N1 C1 C4 C5 . . . . 143.6(5) ?
C3 N1 C12 C13 . . . . 111.2(5) ?
C1 N1 C12 C13 . . . . -64.1(5) ?
C1 C4 C5 C6 . . . . 176.7(4) ?
C1 C4 C5 C7 . . . . -3.8(8) ?
N1 C12 C13 C14 . . . . 131.3(5) ?
N1 C12 C13 C18 . . . . -49.5(6) ?
C4 C5 C6 O2 . . . . 23.4(7) ?
C7 C5 C6 O2 . . . . -156.2(5) ?
C4 C5 C6 O1 . . . . -156.8(5) ?
C7 C5 C6 O1 . . . . 23.6(7) ?
C18 C13 C14 C15 . . . . 0.0(7) ?
C12 C13 C14 C15 . . . . 179.2(4) ?
C16 C15 C14 C13 . . . . 0.9(8) ?
C4 C5 C7 C8 . . . . -120.2(5) ?
C6 C5 C7 C8 . . . . 59.3(6) ?
C10 C9 C8 C7 . . . . 178.9(5) ?
C10 C9 C8 S1 . . . . 0.0(5) ?
C5 C7 C8 C9 . . . . 30.1(7) ?
C5 C7 C8 S1 . . . . -151.1(4) ?
C11 S1 C8 C9 . . . . 0.7(4) ?
C11 S1 C8 C7 . . . . -178.3(4) ?
C14 C15 C16 C17 . . . . -1.2(8) ?
C14 C15 C16 C19 . . . . 178.2(5) ?
C18 C17 C16 C15 . . . . 0.7(9) ?
C18 C17 C16 C19 . . . . -178.7(6) ?
C16 C17 C18 C13 . . . . 0.2(9) ?
C14 C13 C18 C17 . . . . -0.5(8) ?
C12 C13 C18 C17 . . . . -179.7(5) ?
N2 C3 C20 C21 . . . . 1.8(8) ?
N1 C3 C20 C21 . . . . -177.8(5) ?
C15 C16 C19 O4 . . . . -171.1(7) ?
C17 C16 C19 O4 . . . . 8.3(11) ?
C15 C16 C19 O3 . . . . 6.2(9) ?
C17 C16 C19 O3 . . . . -174.4(6) ?
C8 C9 C10 C11 . . . . -1.0(8) ?
C23 C22 C21 C20 . . . . 178.2(8) ?
C3 C20 C21 C22 . . . . -178.4(6) ?
C9 C10 C11 S1 . . . . 1.6(9) ?
C8 S1 C11 C10 . . . . -1.3(6) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4445620
