#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/24/4502456.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_4502456
loop_
_publ_author_name
'Takata, Noriyuki'
'Takano, Ryusuke'
'Uekusa, Hidehiro'
'Hayashi, Yoshiki'
'Terada, Katsuhide'
_publ_section_title
;
 A Spironolactone−Saccharin 1:1 Cocrystal Hemihydrate
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2116
_journal_paper_doi               10.1021/cg901242q
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C24 H32 O4 S, C7 H5 N O3 S'
_chemical_formula_sum            'C31 H37 N O7 S2'
_chemical_formula_weight         599.76
_chemical_name_common            'spironolactone saccharin 1:1 cocrystal'
_chemical_name_systematic
;
7a-Acetylthio-3-oxo-17a-pregn-4-ene-21,17- carbolactone 1,1-Dioxo-1,2-benzothiazol-3-one
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 121.6035(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   25.3887(6)
_cell_length_b                   6.42688(13)
_cell_length_c                   22.1104(5)
_cell_measurement_reflns_used    6097
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      67.8
_cell_measurement_theta_min      3.5
_cell_volume                     3072.71(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_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 RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16753
_diffrn_reflns_theta_full        68.14
_diffrn_reflns_theta_max         68.14
_exptl_absorpt_coefficient_mu    1.960
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1272.00
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2256 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       0.00093(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5337
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0200P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                2572
_reflns_number_total             5337
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            cg901242q_si_003.cif
_cod_data_source_block           SPI_SAC_cocrystal_dehydrate
_cod_original_cell_volume        3072.71(11)
_cod_original_formula_sum        'C31 H37 N O7 S2 '
_cod_database_code               4502456
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 1/2+X,1/2+Y,+Z
4 1/2-X,1/2+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
S(1) S 0.70148(10) 0.0811(3) 0.19589(10) 0.0810(6) Uani 1.00 1 d .
S(2) S 0.97966(9) 0.5065(3) 0.18609(11) 0.0736(5) Uani 1.00 1 d .
O(1) O 0.6114(2) 0.4569(10) 0.4976(3) 0.097(2) Uani 1.00 1 d .
O(2) O 0.6502(2) 0.5248(8) 0.4290(2) 0.0668(13) Uani 1.00 1 d .
O(3) O 0.6135(4) 0.2529(16) 0.0810(3) 0.184(4) Uani 1.00 1 d .
O(4) O 0.9567(2) -0.0600(9) 0.2720(3) 0.0868(17) Uani 1.00 1 d .
O(5) O 1.0212(2) 0.6059(10) 0.1698(3) 0.100(2) Uani 1.00 1 d .
O(6) O 1.0051(2) 0.4248(9) 0.2567(2) 0.0858(17) Uani 1.00 1 d .
O(7) O 0.8161(2) 0.6795(12) 0.0929(3) 0.112(2) Uani 1.00 1 d .
N(1) N 0.9212(2) 0.6574(10) 0.1664(3) 0.0749(19) Uani 1.00 1 d .
C(1) C 0.9155(3) 0.2199(13) 0.3810(3) 0.069(2) Uani 1.00 1 d .
C(2) C 0.9623(3) 0.1717(13) 0.3591(4) 0.075(2) Uani 1.00 1 d .
C(3) C 0.9307(3) 0.0762(14) 0.2877(4) 0.075(2) Uani 1.00 1 d .
C(4) C 0.8699(3) 0.1540(13) 0.2350(4) 0.075(2) Uani 1.00 1 d .
C(5) C 0.8386(3) 0.2873(12) 0.2515(4) 0.066(2) Uani 1.00 1 d .
C(6) C 0.7783(3) 0.3809(14) 0.1943(3) 0.075(2) Uani 1.00 1 d .
C(7) C 0.7265(3) 0.3537(13) 0.2088(4) 0.068(2) Uani 1.00 1 d .
C(8) C 0.7463(2) 0.4345(12) 0.2828(3) 0.0601(18) Uani 1.00 1 d .
C(9) C 0.8070(2) 0.3332(12) 0.3396(3) 0.0567(17) Uani 1.00 1 d .
C(10) C 0.8613(3) 0.3611(12) 0.3267(3) 0.0603(18) Uani 1.00 1 d .
C(11) C 0.8255(2) 0.4007(12) 0.4155(3) 0.0622(19) Uani 1.00 1 d .
C(12) C 0.7729(2) 0.3620(12) 0.4297(3) 0.0628(19) Uani 1.00 1 d .
C(13) C 0.7141(2) 0.4790(11) 0.3746(3) 0.0550(17) Uani 1.00 1 d .
C(14) C 0.6962(2) 0.4070(11) 0.3002(3) 0.0550(17) Uani 1.00 1 d .
C(15) C 0.6321(2) 0.4987(13) 0.2514(3) 0.070(2) Uani 1.00 1 d .
C(16) C 0.6027(2) 0.5096(13) 0.2979(3) 0.069(2) Uani 1.00 1 d .
C(17) C 0.6533(3) 0.4236(12) 0.3705(3) 0.0610(18) Uani 1.00 1 d .
C(18) C 0.7256(3) 0.7154(12) 0.3860(4) 0.075(2) Uani 1.00 1 d .
C(19) C 0.8833(3) 0.5886(13) 0.3352(4) 0.084(2) Uani 1.00 1 d .
C(20) C 0.6415(3) 0.1932(12) 0.3782(3) 0.0648(19) Uani 1.00 1 d .
C(21) C 0.5995(3) 0.2046(13) 0.4089(3) 0.069(2) Uani 1.00 1 d .
C(22) C 0.6192(3) 0.4014(14) 0.4511(4) 0.073(2) Uani 1.00 1 d .
C(23) C 0.6337(4) 0.090(2) 0.1135(4) 0.104(3) Uani 1.00 1 d .
C(24) C 0.5976(4) -0.102(2) 0.0880(5) 0.124(4) Uani 1.00 1 d .
C(25) C 0.8277(4) 0.2758(19) 0.0285(4) 0.105(3) Uani 1.00 1 d .
C(26) C 0.8458(5) 0.089(2) 0.0120(5) 0.119(4) Uani 1.00 1 d .
C(27) C 0.9065(5) 0.0253(18) 0.0488(4) 0.109(3) Uani 1.00 1 d .
C(28) C 0.9522(4) 0.1419(13) 0.1043(4) 0.082(2) Uani 1.00 1 d .
C(29) C 0.9339(3) 0.3292(14) 0.1211(3) 0.069(2) Uani 1.00 1 d .
C(30) C 0.8732(3) 0.3933(15) 0.0848(3) 0.072(2) Uani 1.00 1 d .
C(31) C 0.8645(3) 0.5876(16) 0.1120(4) 0.078(2) Uani 1.00 1 d .
H(1) H 0.9367 0.2882 0.4269 0.083 Uiso 1.00 1 c R
H(2) H 0.8986 0.0901 0.3860 0.083 Uiso 1.00 1 c R
H(3) H 0.9827 0.2991 0.3588 0.091 Uiso 1.00 1 c R
H(4) H 0.9937 0.0773 0.3932 0.091 Uiso 1.00 1 c R
H(5) H 0.8519 0.1100 0.1881 0.090 Uiso 1.00 1 c R
H(6) H 0.7662 0.3162 0.1492 0.090 Uiso 1.00 1 c R
H(7) H 0.7843 0.5282 0.1903 0.090 Uiso 1.00 1 c R
H(8) H 0.6913 0.4377 0.1740 0.082 Uiso 1.00 1 c R
H(9) H 0.7540 0.5841 0.2834 0.072 Uiso 1.00 1 c R
H(10) H 0.7989 0.1834 0.3368 0.068 Uiso 1.00 1 c R
H(11) H 0.8619 0.3239 0.4499 0.075 Uiso 1.00 1 c R
H(12) H 0.8359 0.5475 0.4216 0.075 Uiso 1.00 1 c R
H(13) H 0.7643 0.2142 0.4271 0.075 Uiso 1.00 1 c R
H(14) H 0.7856 0.4097 0.4771 0.075 Uiso 1.00 1 c R
H(15) H 0.6898 0.2564 0.2997 0.066 Uiso 1.00 1 c R
H(16) H 0.6078 0.4103 0.2103 0.084 Uiso 1.00 1 c R
H(17) H 0.6350 0.6363 0.2353 0.084 Uiso 1.00 1 c R
H(18) H 0.5923 0.6518 0.3022 0.083 Uiso 1.00 1 c R
H(19) H 0.5656 0.4250 0.2777 0.083 Uiso 1.00 1 c R
H(20) H 0.6998 0.7865 0.3418 0.089 Uiso 1.00 1 c R
H(21) H 0.7682 0.7446 0.4030 0.089 Uiso 1.00 1 c R
H(22) H 0.7158 0.7622 0.4202 0.089 Uiso 1.00 1 c R
H(23) H 0.8605 0.6582 0.2902 0.101 Uiso 1.00 1 c R
H(24) H 0.9266 0.5914 0.3518 0.101 Uiso 1.00 1 c R
H(25) H 0.8764 0.6578 0.3689 0.101 Uiso 1.00 1 c R
H(26) H 0.6799 0.1214 0.4103 0.078 Uiso 1.00 1 c R
H(27) H 0.6210 0.1232 0.3326 0.078 Uiso 1.00 1 c R
H(28) H 0.5563 0.2106 0.3714 0.083 Uiso 1.00 1 c R
H(29) H 0.6059 0.0855 0.4390 0.083 Uiso 1.00 1 c R
H(30) H 0.6038 -0.1826 0.1278 0.148 Uiso 1.00 1 c R
H(31) H 0.6108 -0.1806 0.0614 0.148 Uiso 1.00 1 c R
H(32) H 0.5545 -0.0683 0.0581 0.148 Uiso 1.00 1 c R
H(33) H 0.7868 0.3200 0.0029 0.127 Uiso 1.00 1 c R
H(34) H 0.8161 0.0069 -0.0246 0.142 Uiso 1.00 1 c R
H(35) H 0.9171 -0.0987 0.0361 0.130 Uiso 1.00 1 c R
H(36) H 0.9932 0.0983 0.1293 0.099 Uiso 1.00 1 c R
H(37) H 0.9254 0.7724 0.1883 0.090 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.049 0.032
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.031 0.018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.333 0.557
;
International Tables for Crystallography
(1992, 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_publ_flag
C(7) S(1) C(23) 101.8(4) yes
O(5) S(2) O(6) 117.7(3) yes
O(5) S(2) N(1) 110.8(3) yes
O(5) S(2) C(29) 110.5(4) yes
O(6) S(2) N(1) 109.6(4) yes
O(6) S(2) C(29) 112.7(3) yes
N(1) S(2) C(29) 92.8(3) yes
C(17) O(2) C(22) 111.0(6) yes
S(2) N(1) C(31) 115.3(6) yes
C(2) C(1) C(10) 113.1(7) yes
C(1) C(2) C(3) 110.1(6) yes
O(4) C(3) C(2) 121.1(6) yes
O(4) C(3) C(4) 120.9(7) yes
C(2) C(3) C(4) 117.9(8) yes
C(3) C(4) C(5) 122.2(7) yes
C(4) C(5) C(6) 120.7(7) yes
C(4) C(5) C(10) 123.9(6) yes
C(6) C(5) C(10) 115.3(7) yes
C(5) C(6) C(7) 112.9(7) yes
S(1) C(7) C(6) 110.2(6) yes
S(1) C(7) C(8) 112.5(6) yes
C(6) C(7) C(8) 110.6(5) yes
C(7) C(8) C(9) 111.0(6) yes
C(7) C(8) C(14) 112.5(5) yes
C(9) C(8) C(14) 111.1(6) yes
C(8) C(9) C(10) 114.1(6) yes
C(8) C(9) C(11) 111.8(6) yes
C(10) C(9) C(11) 111.9(5) yes
C(1) C(10) C(5) 109.6(6) yes
C(1) C(10) C(9) 107.5(6) yes
C(1) C(10) C(19) 110.0(5) yes
C(5) C(10) C(9) 107.5(5) yes
C(5) C(10) C(19) 109.6(7) yes
C(9) C(10) C(19) 112.6(7) yes
C(9) C(11) C(12) 111.9(5) yes
C(11) C(12) C(13) 110.0(6) yes
C(12) C(13) C(14) 108.9(6) yes
C(12) C(13) C(17) 117.3(6) yes
C(12) C(13) C(18) 109.3(5) yes
C(14) C(13) C(17) 98.1(5) yes
C(14) C(13) C(18) 113.5(6) yes
C(17) C(13) C(18) 109.5(6) yes
C(8) C(14) C(13) 114.8(5) yes
C(8) C(14) C(15) 120.0(6) yes
C(13) C(14) C(15) 104.6(6) yes
C(14) C(15) C(16) 104.7(5) yes
C(15) C(16) C(17) 104.2(6) yes
O(2) C(17) C(13) 110.8(5) yes
O(2) C(17) C(16) 110.8(6) yes
O(2) C(17) C(20) 102.9(6) yes
C(13) C(17) C(16) 104.0(6) yes
C(13) C(17) C(20) 117.5(6) yes
C(16) C(17) C(20) 110.9(5) yes
C(17) C(20) C(21) 102.9(7) yes
C(20) C(21) C(22) 103.5(7) yes
O(1) C(22) O(2) 121.0(7) yes
O(1) C(22) C(21) 129.5(9) yes
O(2) C(22) C(21) 109.5(8) yes
S(1) C(23) O(3) 121.8(8) yes
S(1) C(23) C(24) 117.1(8) yes
O(3) C(23) C(24) 120.8(8) yes
C(26) C(25) C(30) 117.8(8) yes
C(25) C(26) C(27) 121.4(9) yes
C(26) C(27) C(28) 121.3(11) yes
C(27) C(28) C(29) 117.2(8) yes
S(2) C(29) C(28) 128.0(5) yes
S(2) C(29) C(30) 110.4(6) yes
C(28) C(29) C(30) 121.6(7) yes
C(25) C(30) C(29) 120.6(9) yes
C(25) C(30) C(31) 127.0(8) yes
C(29) C(30) C(31) 112.5(6) yes
O(7) C(31) N(1) 123.0(9) yes
O(7) C(31) C(30) 128.0(7) yes
N(1) C(31) C(30) 109.0(7) yes
S(2) N(1) H(37) 122.3 no
C(31) N(1) H(37) 122.4 no
C(2) C(1) H(1) 109.0 no
C(2) C(1) H(2) 109.0 no
C(10) C(1) H(1) 109.0 no
C(10) C(1) H(2) 109.0 no
H(1) C(1) H(2) 107.7 no
C(1) C(2) H(3) 109.6 no
C(1) C(2) H(4) 109.6 no
C(3) C(2) H(3) 109.6 no
C(3) C(2) H(4) 109.6 no
H(3) C(2) H(4) 108.1 no
C(3) C(4) H(5) 118.9 no
C(5) C(4) H(5) 118.9 no
C(5) C(6) H(6) 109.0 no
C(5) C(6) H(7) 109.0 no
C(7) C(6) H(6) 109.0 no
C(7) C(6) H(7) 109.0 no
H(6) C(6) H(7) 107.8 no
S(1) C(7) H(8) 107.8 no
C(6) C(7) H(8) 107.8 no
C(8) C(7) H(8) 107.8 no
C(7) C(8) H(9) 107.3 no
C(9) C(8) H(9) 107.3 no
C(14) C(8) H(9) 107.4 no
C(8) C(9) H(10) 106.1 no
C(10) C(9) H(10) 106.1 no
C(11) C(9) H(10) 106.1 no
C(9) C(11) H(11) 109.2 no
C(9) C(11) H(12) 109.2 no
C(12) C(11) H(11) 109.2 no
C(12) C(11) H(12) 109.2 no
H(11) C(11) H(12) 107.9 no
C(11) C(12) H(13) 109.7 no
C(11) C(12) H(14) 109.7 no
C(13) C(12) H(13) 109.7 no
C(13) C(12) H(14) 109.7 no
H(13) C(12) H(14) 108.2 no
C(8) C(14) H(15) 105.4 no
C(13) C(14) H(15) 105.4 no
C(15) C(14) H(15) 105.4 no
C(14) C(15) H(16) 110.8 no
C(14) C(15) H(17) 110.8 no
C(16) C(15) H(16) 110.8 no
C(16) C(15) H(17) 110.8 no
H(16) C(15) H(17) 108.9 no
C(15) C(16) H(18) 110.9 no
C(15) C(16) H(19) 110.9 no
C(17) C(16) H(18) 110.9 no
C(17) C(16) H(19) 110.9 no
H(18) C(16) H(19) 108.9 no
C(13) C(18) H(20) 109.5 no
C(13) C(18) H(21) 109.5 no
C(13) C(18) H(22) 109.5 no
H(20) C(18) H(21) 109.5 no
H(20) C(18) H(22) 109.5 no
H(21) C(18) H(22) 109.5 no
C(10) C(19) H(23) 109.5 no
C(10) C(19) H(24) 109.5 no
C(10) C(19) H(25) 109.5 no
H(23) C(19) H(24) 109.5 no
H(23) C(19) H(25) 109.5 no
H(24) C(19) H(25) 109.5 no
C(17) C(20) H(26) 111.2 no
C(17) C(20) H(27) 111.2 no
C(21) C(20) H(26) 111.2 no
C(21) C(20) H(27) 111.2 no
H(26) C(20) H(27) 109.1 no
C(20) C(21) H(28) 111.1 no
C(20) C(21) H(29) 111.1 no
C(22) C(21) H(28) 111.1 no
C(22) C(21) H(29) 111.1 no
H(28) C(21) H(29) 109.0 no
C(23) C(24) H(30) 109.5 no
C(23) C(24) H(31) 109.5 no
C(23) C(24) H(32) 109.5 no
H(30) C(24) H(31) 109.5 no
H(30) C(24) H(32) 109.5 no
H(31) C(24) H(32) 109.5 no
C(26) C(25) H(33) 121.1 no
C(30) C(25) H(33) 121.1 no
C(25) C(26) H(34) 119.3 no
C(27) C(26) H(34) 119.3 no
C(26) C(27) H(35) 119.3 no
C(28) C(27) H(35) 119.3 no
C(27) C(28) H(36) 121.4 no
C(29) C(28) H(36) 121.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(7) 1.834(8) yes
S(1) C(23) 1.731(7) yes
S(2) O(5) 1.430(7) yes
S(2) O(6) 1.441(5) yes
S(2) N(1) 1.630(6) yes
S(2) C(29) 1.721(7) yes
O(1) C(22) 1.199(13) yes
O(2) C(17) 1.486(10) yes
O(2) C(22) 1.375(12) yes
O(3) C(23) 1.220(15) yes
O(4) C(3) 1.249(12) yes
O(7) C(31) 1.222(11) yes
N(1) C(31) 1.380(8) yes
C(1) C(2) 1.532(14) yes
C(1) C(10) 1.558(9) yes
C(2) C(3) 1.479(11) yes
C(3) C(4) 1.452(9) yes
C(4) C(5) 1.342(13) yes
C(5) C(6) 1.510(9) yes
C(5) C(10) 1.521(11) yes
C(6) C(7) 1.517(14) yes
C(7) C(8) 1.530(11) yes
C(8) C(9) 1.533(8) yes
C(8) C(14) 1.521(12) yes
C(9) C(10) 1.558(12) yes
C(9) C(11) 1.549(10) yes
C(10) C(19) 1.540(11) yes
C(11) C(12) 1.543(12) yes
C(12) C(13) 1.540(8) yes
C(13) C(14) 1.529(10) yes
C(13) C(17) 1.542(11) yes
C(13) C(18) 1.542(10) yes
C(14) C(15) 1.523(8) yes
C(15) C(16) 1.557(13) yes
C(16) C(17) 1.540(8) yes
C(17) C(20) 1.537(11) yes
C(20) C(21) 1.539(14) yes
C(21) C(22) 1.494(12) yes
C(23) C(24) 1.461(17) yes
C(25) C(26) 1.398(19) yes
C(25) C(30) 1.395(11) yes
C(26) C(27) 1.376(16) yes
C(27) C(28) 1.386(11) yes
C(28) C(29) 1.409(13) yes
C(29) C(30) 1.377(10) yes
C(30) C(31) 1.451(14) yes
N(1) H(37) 0.860 no
C(1) H(1) 0.970 no
C(1) H(2) 0.970 no
C(2) H(3) 0.970 no
C(2) H(4) 0.970 no
C(4) H(5) 0.930 no
C(6) H(6) 0.970 no
C(6) H(7) 0.970 no
C(7) H(8) 0.980 no
C(8) H(9) 0.980 no
C(9) H(10) 0.980 no
C(11) H(11) 0.970 no
C(11) H(12) 0.970 no
C(12) H(13) 0.970 no
C(12) H(14) 0.970 no
C(14) H(15) 0.980 no
C(15) H(16) 0.970 no
C(15) H(17) 0.970 no
C(16) H(18) 0.970 no
C(16) H(19) 0.970 no
C(18) H(20) 0.960 no
C(18) H(21) 0.960 no
C(18) H(22) 0.960 no
C(19) H(23) 0.960 no
C(19) H(24) 0.960 no
C(19) H(25) 0.960 no
C(20) H(26) 0.970 no
C(20) H(27) 0.970 no
C(21) H(28) 0.970 no
C(21) H(29) 0.970 no
C(24) H(30) 0.960 no
C(24) H(31) 0.960 no
C(24) H(32) 0.960 no
C(25) H(33) 0.930 no
C(26) H(34) 0.930 no
C(27) H(35) 0.930 no
C(28) H(36) 0.930 no
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
C(7) S(1) C(23) O(3) -2.2(13)
C(7) S(1) C(23) C(24) -175.3(10)
C(23) S(1) C(7) C(6) -102.4(6)
C(23) S(1) C(7) C(8) 133.6(6)
O(5) S(2) N(1) C(31) 114.0(7)
O(5) S(2) C(29) C(28) 67.0(10)
O(5) S(2) C(29) C(30) -113.2(7)
O(6) S(2) N(1) C(31) -114.5(7)
O(6) S(2) C(29) C(28) -66.9(10)
O(6) S(2) C(29) C(30) 112.9(7)
N(1) S(2) C(29) C(28) -179.5(9)
N(1) S(2) C(29) C(30) 0.3(7)
C(29) S(2) N(1) C(31) 0.8(7)
C(17) O(2) C(22) O(1) -179.3(6)
C(17) O(2) C(22) C(21) 0.7(6)
C(22) O(2) C(17) C(13) -146.6(5)
C(22) O(2) C(17) C(16) 98.5(6)
C(22) O(2) C(17) C(20) -20.1(6)
S(2) N(1) C(31) O(7) 177.2(8)
S(2) N(1) C(31) C(30) -1.6(10)
C(2) C(1) C(10) C(5) 43.6(9)
C(2) C(1) C(10) C(9) 160.1(6)
C(2) C(1) C(10) C(19) -77.0(9)
C(10) C(1) C(2) C(3) -56.0(9)
C(1) C(2) C(3) O(4) -145.3(9)
C(1) C(2) C(3) C(4) 38.1(11)
O(4) C(3) C(4) C(5) 174.4(9)
C(2) C(3) C(4) C(5) -9.1(14)
C(3) C(4) C(5) C(6) 174.1(8)
C(3) C(4) C(5) C(10) -3.6(14)
C(4) C(5) C(6) C(7) 127.9(9)
C(4) C(5) C(10) C(1) -14.1(12)
C(4) C(5) C(10) C(9) -130.6(9)
C(4) C(5) C(10) C(19) 106.7(9)
C(6) C(5) C(10) C(1) 168.1(7)
C(6) C(5) C(10) C(9) 51.6(9)
C(6) C(5) C(10) C(19) -71.1(9)
C(10) C(5) C(6) C(7) -54.2(9)
C(5) C(6) C(7) S(1) -72.0(7)
C(5) C(6) C(7) C(8) 53.1(9)
S(1) C(7) C(8) C(9) 69.8(7)
S(1) C(7) C(8) C(14) -55.3(7)
C(6) C(7) C(8) C(9) -53.9(9)
C(6) C(7) C(8) C(14) -179.0(6)
C(7) C(8) C(9) C(10) 55.9(8)
C(7) C(8) C(9) C(11) -175.9(6)
C(7) C(8) C(14) C(13) 178.2(6)
C(7) C(8) C(14) C(15) -55.9(9)
C(9) C(8) C(14) C(13) 53.1(8)
C(9) C(8) C(14) C(15) 179.0(6)
C(14) C(8) C(9) C(10) -178.2(6)
C(14) C(8) C(9) C(11) -50.0(8)
C(8) C(9) C(10) C(1) -170.7(6)
C(8) C(9) C(10) C(5) -52.8(8)
C(8) C(9) C(10) C(19) 68.0(7)
C(8) C(9) C(11) C(12) 53.7(8)
C(10) C(9) C(11) C(12) -176.9(6)
C(11) C(9) C(10) C(1) 61.1(7)
C(11) C(9) C(10) C(5) 179.1(6)
C(11) C(9) C(10) C(19) -60.2(7)
C(9) C(11) C(12) C(13) -57.6(8)
C(11) C(12) C(13) C(14) 57.5(7)
C(11) C(12) C(13) C(17) 167.6(6)
C(11) C(12) C(13) C(18) -67.0(8)
C(12) C(13) C(14) C(8) -56.8(8)
C(12) C(13) C(14) C(15) 169.6(6)
C(12) C(13) C(17) O(2) 78.3(7)
C(12) C(13) C(17) C(16) -162.6(6)
C(12) C(13) C(17) C(20) -39.6(9)
C(14) C(13) C(17) O(2) -165.5(5)
C(14) C(13) C(17) C(16) -46.4(6)
C(14) C(13) C(17) C(20) 76.6(6)
C(17) C(13) C(14) C(8) -179.5(6)
C(17) C(13) C(14) C(15) 47.0(7)
C(18) C(13) C(14) C(8) 65.1(8)
C(18) C(13) C(14) C(15) -68.4(8)
C(18) C(13) C(17) O(2) -47.0(7)
C(18) C(13) C(17) C(16) 72.1(7)
C(18) C(13) C(17) C(20) -164.9(6)
C(8) C(14) C(15) C(16) -160.6(6)
C(13) C(14) C(15) C(16) -30.1(7)
C(14) C(15) C(16) C(17) 0.4(7)
C(15) C(16) C(17) O(2) 148.1(6)
C(15) C(16) C(17) C(13) 29.0(7)
C(15) C(16) C(17) C(20) -98.3(8)
O(2) C(17) C(20) C(21) 30.4(5)
C(13) C(17) C(20) C(21) 152.4(5)
C(16) C(17) C(20) C(21) -88.1(7)
C(17) C(20) C(21) C(22) -30.2(6)
C(20) C(21) C(22) O(1) -160.9(7)
C(20) C(21) C(22) O(2) 19.1(6)
C(26) C(25) C(30) C(29) 1.8(17)
C(26) C(25) C(30) C(31) -178.3(11)
C(30) C(25) C(26) C(27) -1(2)
C(25) C(26) C(27) C(28) 0.7(19)
C(26) C(27) C(28) C(29) -0.4(14)
C(27) C(28) C(29) S(2) -179.4(8)
C(27) C(28) C(29) C(30) 0.8(15)
S(2) C(29) C(30) C(25) 178.7(8)
S(2) C(29) C(30) C(31) -1.2(11)
C(28) C(29) C(30) C(25) -1.5(15)
C(28) C(29) C(30) C(31) 178.6(9)
C(25) C(30) C(31) O(7) 3.2(18)
C(25) C(30) C(31) N(1) -178.1(10)
C(29) C(30) C(31) O(7) -176.9(10)
C(29) C(30) C(31) N(1) 1.8(12)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139144949
