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#$Date: 2025-08-20 21:34:49 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134912.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_4134912
loop_
_publ_author_name
'Whyte, Andrew'
'Torelli, Alexa'
'Mirabi, Bijan'
'Prieto, Liher'
'Rodríguez, José F'
'Lautens, Mark'
_publ_section_title
;
 Cobalt-Catalyzed Enantioselective Hydroarylation of 1,6-Enynes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c03246
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H28 Cl N3 O2 S'
_chemical_formula_sum            'C32 H28 Cl N3 O2 S'
_chemical_formula_weight         554.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9830(5)
_cell_length_b                   12.8241(7)
_cell_length_c                   24.4677(16)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.95
_cell_measurement_theta_min      2.30
_cell_volume                     2818.7(3)
_computing_cell_refinement       APEX3
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44676
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.665
_diffrn_source                   'sealed tube with Bruker Triumph monochromator'
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
; 
 Flack x determined using 1950 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.006(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0393P)²+0.4210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5135
_reflns_number_total             6488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03246_si_001.cif
_cod_data_source_block           d19195_a
_cod_database_code               4134912
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.22056(9) 0.33006(8) 0.25074(3) 0.0601(2) Uani 1 1 d . . . . .
S1 S 0.55767(8) 0.32979(5) 0.54697(3) 0.03548(16) Uani 1 1 d . . . . .
O1 O 0.5925(2) 0.22591(14) 0.53055(8) 0.0420(5) Uani 1 1 d . . . . .
O2 O 0.4265(2) 0.34982(17) 0.57853(8) 0.0503(6) Uani 1 1 d . . . . .
N1 N 0.5430(2) 0.39833(16) 0.49151(8) 0.0312(5) Uani 1 1 d . . . . .
N2 N 0.1528(2) 0.63637(15) 0.38887(9) 0.0293(5) Uani 1 1 d . . . . .
N3 N 0.3646(3) 0.69128(18) 0.34198(11) 0.0464(6) Uani 1 1 d . . . . .
C1 C 0.6684(3) 0.39815(19) 0.45217(10) 0.0292(5) Uani 1 1 d . . . . .
H1A H 0.678499 0.329539 0.434002 0.035 Uiso 1 1 calc R U . . .
H1B H 0.763430 0.416012 0.470380 0.035 Uiso 1 1 calc R U . . .
C2 C 0.6227(3) 0.48188(19) 0.41189(10) 0.0275(5) Uani 1 1 d . . . . .
C3 C 0.4844(3) 0.53586(19) 0.43409(11) 0.0301(6) Uani 1 1 d . . . . .
H3A H 0.492435 0.613139 0.429491 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4861(3) 0.5067(2) 0.49430(11) 0.0340(6) Uani 1 1 d . . . . .
H4A H 0.553565 0.552420 0.515497 0.041 Uiso 1 1 calc R U . . .
H4B H 0.385036 0.509462 0.510399 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3421(3) 0.49397(19) 0.40573(11) 0.0301(6) Uani 1 1 d . . . . .
H5A H 0.355806 0.497484 0.365631 0.036 Uiso 1 1 calc R U . . .
H5B H 0.328308 0.419804 0.415763 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2055(3) 0.55298(18) 0.42076(11) 0.0288(6) Uani 1 1 d . . . . .
C7 C 0.1123(3) 0.53891(19) 0.46357(11) 0.0314(6) Uani 1 1 d . . . . .
H7A H 0.122525 0.487201 0.491122 0.038 Uiso 1 1 calc R U . . .
C8 C -0.0048(3) 0.61522(19) 0.46046(11) 0.0305(6) Uani 1 1 d . . . . .
C9 C -0.1255(3) 0.6407(2) 0.49379(12) 0.0361(6) Uani 1 1 d . . . . .
H9A H -0.144549 0.602186 0.526211 0.043 Uiso 1 1 calc R U . . .
C10 C -0.2163(3) 0.7222(2) 0.47909(12) 0.0417(7) Uani 1 1 d . . . . .
H10A H -0.298830 0.739800 0.501567 0.050 Uiso 1 1 calc R U . . .
C11 C -0.1892(3) 0.7797(2) 0.43149(13) 0.0436(7) Uani 1 1 d . . . . .
H11A H -0.254056 0.835388 0.422117 0.052 Uiso 1 1 calc R U . . .
C12 C -0.0699(3) 0.75701(19) 0.39787(12) 0.0365(6) Uani 1 1 d . . . . .
H12A H -0.051215 0.796525 0.365755 0.044 Uiso 1 1 calc R U . . .
C13 C 0.0220(3) 0.67415(19) 0.41272(10) 0.0287(5) Uani 1 1 d . . . . .
C14 C 0.2183(3) 0.67243(19) 0.33978(11) 0.0334(6) Uani 1 1 d . . . . .
C15 C 0.1351(4) 0.6828(2) 0.29272(12) 0.0483(8) Uani 1 1 d . . . . .
H15A H 0.031195 0.669105 0.292778 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2073(5) 0.7137(3) 0.24525(15) 0.0668(11) Uani 1 1 d . . . . .
H16A H 0.153609 0.721852 0.212082 0.080 Uiso 1 1 calc R U . . .
C17 C 0.3582(5) 0.7324(3) 0.24709(18) 0.0721(12) Uani 1 1 d . . . . .
H17A H 0.410703 0.753559 0.215266 0.087 Uiso 1 1 calc R U . . .
C18 C 0.4304(4) 0.7198(3) 0.29563(17) 0.0627(10) Uani 1 1 d . . . . .
H18A H 0.534663 0.732133 0.296416 0.075 Uiso 1 1 calc R U . . .
C19 C 0.6871(3) 0.5074(2) 0.36476(11) 0.0307(6) Uani 1 1 d . . . . .
H19A H 0.640218 0.562535 0.345316 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8195(3) 0.46339(19) 0.33831(10) 0.0293(6) Uani 1 1 d . . . . .
C21 C 0.8475(4) 0.4862(2) 0.28349(11) 0.0412(7) Uani 1 1 d . . . . .
H21A H 0.780107 0.529987 0.264304 0.049 Uiso 1 1 calc R U . . .
C22 C 0.9702(4) 0.4470(2) 0.25617(12) 0.0455(8) Uani 1 1 d . . . . .
H22A H 0.986425 0.462983 0.218732 0.055 Uiso 1 1 calc R U . . .
C23 C 1.0685(3) 0.3843(2) 0.28442(11) 0.0367(6) Uani 1 1 d . . . . .
C24 C 1.0474(3) 0.3625(2) 0.33864(10) 0.0348(6) Uani 1 1 d . . . . .
H24A H 1.117288 0.320693 0.357827 0.042 Uiso 1 1 calc R U . . .
C25 C 0.9240(3) 0.4016(2) 0.36526(10) 0.0323(6) Uani 1 1 d . . . . .
H25A H 0.909995 0.386065 0.402866 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7129(3) 0.3786(2) 0.58249(10) 0.0331(6) Uani 1 1 d . . . . .
C27 C 0.6969(4) 0.4637(2) 0.61717(11) 0.0456(8) Uani 1 1 d . . . . .
H27A H 0.601434 0.492988 0.623712 0.055 Uiso 1 1 calc R U . . .
C28 C 0.8217(4) 0.5052(2) 0.64202(12) 0.0535(9) Uani 1 1 d . . . . .
H28A H 0.811078 0.562965 0.666006 0.064 Uiso 1 1 calc R U . . .
C29 C 0.9626(4) 0.4639(2) 0.63252(13) 0.0525(9) Uani 1 1 d . . . . .
C30 C 0.9766(4) 0.3796(2) 0.59734(13) 0.0460(8) Uani 1 1 d . . . . .
H30A H 1.072295 0.350983 0.590355 0.055 Uiso 1 1 calc R U . . .
C31 C 0.8530(3) 0.3369(2) 0.57235(11) 0.0376(6) Uani 1 1 d . . . . .
H31A H 0.863618 0.279226 0.548317 0.045 Uiso 1 1 calc R U . . .
C32 C 1.0983(5) 0.5098(3) 0.66001(17) 0.0803(13) Uani 1 1 d . . . . .
H32A H 1.101784 0.585030 0.653159 0.120 Uiso 1 1 calc R U . . .
H32B H 1.188220 0.476964 0.645236 0.120 Uiso 1 1 calc R U . . .
H32C H 1.092844 0.497113 0.699461 0.120 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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 119.99(13) . . ?
O1 S1 N1 106.76(11) . . ?
O2 S1 N1 106.69(12) . . ?
O1 S1 C26 107.33(13) . . ?
O2 S1 C26 108.79(13) . . ?
N1 S1 C26 106.55(12) . . ?
C1 N1 C4 107.07(19) . . ?
C1 N1 S1 118.75(17) . . ?
C4 N1 S1 119.83(17) . . ?
C13 N2 C6 108.4(2) . . ?
C13 N2 C14 126.2(2) . . ?
C6 N2 C14 125.4(2) . . ?
C18 N3 C14 116.9(3) . . ?
N1 C1 C2 102.45(19) . . ?
N1 C1 H1A 111.3 . . ?
C2 C1 H1A 111.3 . . ?
N1 C1 H1B 111.3 . . ?
C2 C1 H1B 111.3 . . ?
H1A C1 H1B 109.2 . . ?
C19 C2 C1 128.4(2) . . ?
C19 C2 C3 123.5(2) . . ?
C1 C2 C3 108.1(2) . . ?
C4 C3 C2 103.1(2) . . ?
C4 C3 C5 110.9(2) . . ?
C2 C3 C5 110.8(2) . . ?
C4 C3 H3A 110.6 . . ?
C2 C3 H3A 110.6 . . ?
C5 C3 H3A 110.6 . . ?
N1 C4 C3 100.9(2) . . ?
N1 C4 H4A 111.6 . . ?
C3 C4 H4A 111.6 . . ?
N1 C4 H4B 111.6 . . ?
C3 C4 H4B 111.6 . . ?
H4A C4 H4B 109.4 . . ?
C6 C5 C3 113.2(2) . . ?
C6 C5 H5A 108.9 . . ?
C3 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C3 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 N2 108.8(2) . . ?
C7 C6 C5 129.3(2) . . ?
N2 C6 C5 121.9(2) . . ?
C6 C7 C8 108.7(2) . . ?
C6 C7 H7A 125.6 . . ?
C8 C7 H7A 125.6 . . ?
C9 C8 C13 119.4(2) . . ?
C9 C8 C7 134.1(3) . . ?
C13 C8 C7 106.4(2) . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11A 119.3 . . ?
C10 C11 H11A 119.3 . . ?
C11 C12 C13 117.7(3) . . ?
C11 C12 H12A 121.2 . . ?
C13 C12 H12A 121.2 . . ?
C12 C13 N2 130.8(2) . . ?
C12 C13 C8 121.5(2) . . ?
N2 C13 C8 107.6(2) . . ?
N3 C14 C15 123.3(3) . . ?
N3 C14 N2 115.7(3) . . ?
C15 C14 N2 121.0(3) . . ?
C14 C15 C16 118.2(3) . . ?
C14 C15 H15A 120.9 . . ?
C16 C15 H15A 120.9 . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H16A 120.6 . . ?
C15 C16 H16A 120.6 . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 H17A 120.8 . . ?
C16 C17 H17A 120.8 . . ?
N3 C18 C17 124.3(4) . . ?
N3 C18 H18A 117.8 . . ?
C17 C18 H18A 117.8 . . ?
C2 C19 C20 129.8(2) . . ?
C2 C19 H19A 115.1 . . ?
C20 C19 H19A 115.1 . . ?
C25 C20 C21 116.9(2) . . ?
C25 C20 C19 123.8(2) . . ?
C21 C20 C19 119.3(2) . . ?
C22 C21 C20 122.1(3) . . ?
C22 C21 H21A 118.9 . . ?
C20 C21 H21A 118.9 . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 H22A 120.7 . . ?
C21 C22 H22A 120.7 . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 Cl1 119.1(2) . . ?
C22 C23 Cl1 119.9(2) . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C24 C25 C20 121.6(2) . . ?
C24 C25 H25A 119.2 . . ?
C20 C25 H25A 119.2 . . ?
C31 C26 C27 120.3(3) . . ?
C31 C26 S1 119.5(2) . . ?
C27 C26 S1 120.0(2) . . ?
C28 C27 C26 119.2(3) . . ?
C28 C27 H27A 120.4 . . ?
C26 C27 H27A 120.4 . . ?
C27 C28 C29 121.2(3) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
C30 C29 C28 118.9(3) . . ?
C30 C29 C32 120.4(4) . . ?
C28 C29 C32 120.7(3) . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C30 C31 C26 119.8(3) . . ?
C30 C31 H31A 120.1 . . ?
C26 C31 H31A 120.1 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
Cl1 C23 1.741(3) . ?
S1 O1 1.426(2) . ?
S1 O2 1.432(2) . ?
S1 N1 1.622(2) . ?
S1 C26 1.759(3) . ?
N1 C1 1.482(3) . ?
N1 C4 1.483(3) . ?
N2 C13 1.398(3) . ?
N2 C6 1.406(3) . ?
N2 C14 1.415(3) . ?
N3 C18 1.330(4) . ?
N3 C14 1.337(4) . ?
C1 C2 1.514(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C19 1.331(4) . ?
C2 C3 1.522(3) . ?
C3 C4 1.520(4) . ?
C3 C5 1.551(3) . ?
C3 H3A 1.0000 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.487(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.353(4) . ?
C7 C8 1.439(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.395(4) . ?
C8 C13 1.412(4) . ?
C9 C10 1.374(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.400(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.382(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.394(4) . ?
C12 H12A 0.9500 . ?
C14 C15 1.379(4) . ?
C15 C16 1.388(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.377(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.363(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.467(3) . ?
C19 H19A 0.9500 . ?
C20 C25 1.395(4) . ?
C20 C21 1.396(4) . ?
C21 C22 1.383(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.380(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.369(4) . ?
C24 C25 1.379(4) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C31 1.389(4) . ?
C26 C27 1.390(4) . ?
C27 C28 1.381(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.392(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.387(4) . ?
C29 C32 1.512(5) . ?
C30 C31 1.381(4) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
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 C1 -54.3(2) . . . . ?
O2 S1 N1 C1 176.25(18) . . . . ?
C26 S1 N1 C1 60.2(2) . . . . ?
O1 S1 N1 C4 171.2(2) . . . . ?
O2 S1 N1 C4 41.8(2) . . . . ?
C26 S1 N1 C4 -74.3(2) . . . . ?
C4 N1 C1 C2 -32.0(2) . . . . ?
S1 N1 C1 C2 -171.64(16) . . . . ?
N1 C1 C2 C19 -172.4(3) . . . . ?
N1 C1 C2 C3 7.5(2) . . . . ?
C19 C2 C3 C4 -161.7(2) . . . . ?
C1 C2 C3 C4 18.4(3) . . . . ?
C19 C2 C3 C5 79.7(3) . . . . ?
C1 C2 C3 C5 -100.3(2) . . . . ?
C1 N1 C4 C3 43.8(2) . . . . ?
S1 N1 C4 C3 -177.09(17) . . . . ?
C2 C3 C4 N1 -36.7(2) . . . . ?
C5 C3 C4 N1 82.0(2) . . . . ?
C4 C3 C5 C6 73.3(3) . . . . ?
C2 C3 C5 C6 -172.8(2) . . . . ?
C13 N2 C6 C7 -0.5(3) . . . . ?
C14 N2 C6 C7 -178.1(2) . . . . ?
C13 N2 C6 C5 178.8(2) . . . . ?
C14 N2 C6 C5 1.2(4) . . . . ?
C3 C5 C6 C7 -86.8(3) . . . . ?
C3 C5 C6 N2 94.0(3) . . . . ?
N2 C6 C7 C8 -0.5(3) . . . . ?
C5 C6 C7 C8 -179.7(2) . . . . ?
C6 C7 C8 C9 -176.7(3) . . . . ?
C6 C7 C8 C13 1.2(3) . . . . ?
C13 C8 C9 C10 0.5(4) . . . . ?
C7 C8 C9 C10 178.2(3) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C10 C11 C12 C13 0.5(4) . . . . ?
C11 C12 C13 N2 -176.5(3) . . . . ?
C11 C12 C13 C8 -0.2(4) . . . . ?
C6 N2 C13 C12 178.1(3) . . . . ?
C14 N2 C13 C12 -4.4(4) . . . . ?
C6 N2 C13 C8 1.3(3) . . . . ?
C14 N2 C13 C8 178.8(2) . . . . ?
C9 C8 C13 C12 -0.4(4) . . . . ?
C7 C8 C13 C12 -178.7(2) . . . . ?
C9 C8 C13 N2 176.7(2) . . . . ?
C7 C8 C13 N2 -1.5(3) . . . . ?
C18 N3 C14 C15 -1.0(4) . . . . ?
C18 N3 C14 N2 176.4(2) . . . . ?
C13 N2 C14 N3 132.4(3) . . . . ?
C6 N2 C14 N3 -50.5(3) . . . . ?
C13 N2 C14 C15 -50.1(4) . . . . ?
C6 N2 C14 C15 127.0(3) . . . . ?
N3 C14 C15 C16 0.4(5) . . . . ?
N2 C14 C15 C16 -176.9(3) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C14 N3 C18 C17 1.2(5) . . . . ?
C16 C17 C18 N3 -0.6(6) . . . . ?
C1 C2 C19 C20 -0.3(5) . . . . ?
C3 C2 C19 C20 179.8(2) . . . . ?
C2 C19 C20 C25 -16.5(4) . . . . ?
C2 C19 C20 C21 165.6(3) . . . . ?
C25 C20 C21 C22 2.1(4) . . . . ?
C19 C20 C21 C22 -179.9(3) . . . . ?
C20 C21 C22 C23 -0.7(5) . . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
C21 C22 C23 Cl1 177.8(2) . . . . ?
C22 C23 C24 C25 1.6(4) . . . . ?
Cl1 C23 C24 C25 -177.4(2) . . . . ?
C23 C24 C25 C20 -0.1(4) . . . . ?
C21 C20 C25 C24 -1.7(4) . . . . ?
C19 C20 C25 C24 -179.6(2) . . . . ?
O1 S1 C26 C31 24.6(3) . . . . ?
O2 S1 C26 C31 155.8(2) . . . . ?
N1 S1 C26 C31 -89.5(2) . . . . ?
O1 S1 C26 C27 -160.4(2) . . . . ?
O2 S1 C26 C27 -29.2(3) . . . . ?
N1 S1 C26 C27 85.5(2) . . . . ?
C31 C26 C27 C28 -1.0(4) . . . . ?
S1 C26 C27 C28 -175.9(2) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C27 C28 C29 C30 0.1(5) . . . . ?
C27 C28 C29 C32 -179.9(3) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C32 C29 C30 C31 179.6(3) . . . . ?
C29 C30 C31 C26 0.0(4) . . . . ?
C27 C26 C31 C30 0.7(4) . . . . ?
S1 C26 C31 C30 175.6(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336427
