#------------------------------------------------------------------------------
#$Date: 2025-08-20 20:34:49 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301835 $
#$URL: svn://www.crystallography.net/cod/cif/4/13/41/4134195.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_4134195
loop_
_publ_author_name
'Kondoh, Azusa'
'Ishikawa, Sho'
'Terada, Masahiro'
_publ_section_title
;
 Development of Chiral Ureates as Chiral Strong Brønsted Base Catalysts.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3724
_journal_page_last               3728
_journal_paper_doi               10.1021/jacs.9b13922
_journal_volume                  142
_journal_year                    2020
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C27 H30 N2 O3 S'
_chemical_formula_sum            'C27 H30 N2 O3 S'
_chemical_formula_weight         462.61
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.6108(9)
_cell_length_b                   16.6846(17)
_cell_length_c                   17.8727(19)
_cell_measurement_reflns_used    25524
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.30
_cell_volume                     2567.7(5)
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r15'
_computing_data_collection       'CrystalClear-SM Auto 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r15'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2013/4 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 13.653
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27261
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.286
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details
;
 Flack x determined using 2149 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.98(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5880
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0430P)²+0.3424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5306
_reflns_number_total             5880
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja9b13922_si_004.cif
_cod_data_source_block           01
_cod_depositor_comments
'Adding full bibliography for 4134194--4134196.cif.'
_cod_database_code               4134195
_shelxl_version_number           2013-4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -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
S1 S 0.11093(10) 0.40497(4) 0.19870(4) 0.0527(2) Uani 1 1 d . . . . .
O2 O -0.21928(16) 0.37426(8) -0.02249(8) 0.0283(3) Uani 1 1 d . . . . .
O3 O 0.20703(17) 0.47966(10) 0.04296(9) 0.0374(4) Uani 1 1 d . . . . .
O4 O -0.35854(18) 0.42110(10) 0.07677(9) 0.0384(4) Uani 1 1 d . . . . .
N6 N 0.29489(19) 0.58276(10) 0.11190(10) 0.0272(4) Uani 1 1 d . . . . .
N13 N -0.1021(2) 0.44633(11) 0.06370(11) 0.0362(4) Uani 1 1 d . . . . .
H13 H -0.0166 0.4332 0.0397 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1954(2) 0.52184(12) 0.09930(11) 0.0267(4) Uani 1 1 d . . . . .
C7 C -0.2393(2) 0.41435(12) 0.04222(11) 0.0275(4) Uani 1 1 d . . . . .
C8 C 0.0717(2) 0.50386(12) 0.15800(12) 0.0292(4) Uani 1 1 d . . . . .
H8 H 0.0772 0.5453 0.1984 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4236(3) 0.59349(15) 0.05898(14) 0.0385(5) Uani 1 1 d . . . . .
H9A H 0.4874 0.5449 0.0580 0.046 Uiso 1 1 calc R U . . .
H9B H 0.4875 0.6391 0.0747 0.046 Uiso 1 1 calc R U . . .
H9C H 0.3819 0.6037 0.0089 0.046 Uiso 1 1 calc R U . . .
C10 C -0.0943(2) 0.50200(13) 0.12583(11) 0.0308(5) Uani 1 1 d . . . . .
H10 H -0.1646 0.4813 0.1660 0.037 Uiso 1 1 calc R U . . .
C11 C -0.1474(2) 0.58641(14) 0.10658(12) 0.0313(5) Uani 1 1 d . . . . .
C14 C 0.2767(3) 0.42652(13) 0.25402(12) 0.0368(5) Uani 1 1 d . . . . .
C15 C 0.2588(3) 0.45589(17) 0.32613(13) 0.0448(6) Uani 1 1 d . . . . .
H15 H 0.1577 0.4639 0.3461 0.054 Uiso 1 1 calc R U . . .
C16 C -0.2089(3) 0.63462(15) 0.16310(14) 0.0403(5) Uani 1 1 d . . . . .
H16 H -0.2193 0.6136 0.2122 0.048 Uiso 1 1 calc R U . . .
C17 C 0.1740(3) 0.70275(13) 0.16365(15) 0.0364(5) Uani 1 1 d . . . . .
H17 H 0.1142 0.7078 0.1192 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1577(3) 0.75782(15) 0.22096(17) 0.0501(7) Uani 1 1 d . . . . .
H18 H 0.0857 0.8006 0.2160 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4250(3) 0.41366(15) 0.22591(15) 0.0500(7) Uani 1 1 d . . . . .
H19 H 0.4381 0.3930 0.1768 0.060 Uiso 1 1 calc R U . . .
C20 C -0.3522(3) 0.33521(13) -0.05988(12) 0.0328(5) Uani 1 1 d . . . . .
C21 C -0.1327(3) 0.61811(15) 0.03566(13) 0.0409(6) Uani 1 1 d . . . . .
H21 H -0.0910 0.5862 -0.0035 0.049 Uiso 1 1 calc R U . . .
C22 C -0.2777(3) 0.30200(16) -0.13047(14) 0.0426(6) Uani 1 1 d . . . . .
H22A H -0.3584 0.2805 -0.1635 0.051 Uiso 1 1 calc R U . . .
H22B H -0.2050 0.2591 -0.1171 0.051 Uiso 1 1 calc R U . . .
H22C H -0.2214 0.3449 -0.1563 0.051 Uiso 1 1 calc R U . . .
C23 C -0.4144(4) 0.26805(17) -0.01205(16) 0.0546(7) Uani 1 1 d . . . . .
H23A H -0.4938 0.2384 -0.0400 0.066 Uiso 1 1 calc R U . . .
H23B H -0.4604 0.2903 0.0336 0.066 Uiso 1 1 calc R U . . .
H23C H -0.3294 0.2317 0.0014 0.066 Uiso 1 1 calc R U . . .
C24 C 0.3503(3) 0.68912(17) 0.29250(15) 0.0496(6) Uani 1 1 d . . . . .
H24 H 0.4107 0.6844 0.3368 0.059 Uiso 1 1 calc R U . . .
C25 C 0.3682(3) 0.63358(15) 0.23515(13) 0.0384(5) Uani 1 1 d . . . . .
H25 H 0.4417 0.5914 0.2397 0.046 Uiso 1 1 calc R U . . .
C26 C -0.2393(3) 0.74331(17) 0.07755(19) 0.0543(7) Uani 1 1 d . . . . .
H26 H -0.2705 0.7968 0.0674 0.065 Uiso 1 1 calc R U . . .
C27 C -0.2547(3) 0.71248(16) 0.14863(17) 0.0490(7) Uani 1 1 d . . . . .
H27 H -0.2967 0.7446 0.1876 0.059 Uiso 1 1 calc R U . . .
C28 C 0.5524(3) 0.43066(19) 0.2689(2) 0.0607(9) Uani 1 1 d . . . . .
H28 H 0.6535 0.4215 0.2495 0.073 Uiso 1 1 calc R U . . .
C29 C 0.2455(3) 0.75089(16) 0.28531(16) 0.0524(7) Uani 1 1 d . . . . .
H29 H 0.2334 0.7887 0.3246 0.063 Uiso 1 1 calc R U . . .
C30 C -0.4733(3) 0.39775(18) -0.08007(17) 0.0557(7) Uani 1 1 d . . . . .
H30A H -0.5428 0.3762 -0.1185 0.067 Uiso 1 1 calc R U . . .
H30B H -0.4214 0.4458 -0.0993 0.067 Uiso 1 1 calc R U . . .
H30C H -0.5337 0.4116 -0.0354 0.067 Uiso 1 1 calc R U . . .
C31 C 0.3880(4) 0.4735(2) 0.36892(14) 0.0637(8) Uani 1 1 d . . . . .
H31 H 0.3756 0.4942 0.4181 0.076 Uiso 1 1 calc R U . . .
C32 C -0.1786(3) 0.69634(18) 0.02116(17) 0.0532(7) Uani 1 1 d . . . . .
H32 H -0.1681 0.7177 -0.0279 0.064 Uiso 1 1 calc R U . . .
C33 C 0.5349(4) 0.4611(2) 0.34032(19) 0.0669(9) Uani 1 1 d . . . . .
H33 H 0.6238 0.4735 0.3696 0.080 Uiso 1 1 calc R U . . .
C34 C 0.2785(2) 0.64022(12) 0.17160(12) 0.0275(4) Uani 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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
C14 S1 C8 100.77(10) . . ?
C7 O2 C20 120.55(16) . . ?
C5 N6 C34 124.26(17) . . ?
C5 N6 C9 117.64(17) . . ?
C34 N6 C9 118.02(16) . . ?
C7 N13 C10 120.74(18) . . ?
C7 N13 H13 119.6 . . ?
C10 N13 H13 119.6 . . ?
O3 C5 N6 121.04(19) . . ?
O3 C5 C8 120.42(18) . . ?
N6 C5 C8 118.50(17) . . ?
O4 C7 O2 126.59(19) . . ?
O4 C7 N13 124.25(19) . . ?
O2 C7 N13 109.16(17) . . ?
C5 C8 C10 113.29(16) . . ?
C5 C8 S1 108.73(15) . . ?
C10 C8 S1 107.49(14) . . ?
C5 C8 H8 109.1 . . ?
C10 C8 H8 109.1 . . ?
S1 C8 H8 109.1 . . ?
N6 C9 H9A 109.5 . . ?
N6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N13 C10 C11 113.98(18) . . ?
N13 C10 C8 109.98(18) . . ?
C11 C10 C8 110.15(16) . . ?
N13 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C8 C10 H10 107.5 . . ?
C21 C11 C16 118.6(2) . . ?
C21 C11 C10 122.4(2) . . ?
C16 C11 C10 119.0(2) . . ?
C15 C14 C19 119.5(3) . . ?
C15 C14 S1 120.0(2) . . ?
C19 C14 S1 120.48(19) . . ?
C31 C15 C14 120.0(2) . . ?
C31 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C27 C16 C11 121.0(2) . . ?
C27 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C18 C17 C34 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C34 C17 H17 120.3 . . ?
C29 C18 C17 120.4(2) . . ?
C29 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C28 C19 C14 120.1(2) . . ?
C28 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
O2 C20 C23 110.27(18) . . ?
O2 C20 C30 109.65(18) . . ?
C23 C20 C30 113.7(2) . . ?
O2 C20 C22 102.05(18) . . ?
C23 C20 C22 110.5(2) . . ?
C30 C20 C22 110.1(2) . . ?
C11 C21 C32 120.4(2) . . ?
C11 C21 H21 119.8 . . ?
C32 C21 H21 119.8 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 120.2(3) . . ?
C29 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C34 C25 C24 119.5(2) . . ?
C34 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C27 C26 C32 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C32 C26 H26 120.1 . . ?
C26 C27 C16 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C16 C27 H27 120.1 . . ?
C19 C28 C33 120.5(3) . . ?
C19 C28 H28 119.8 . . ?
C33 C28 H28 119.8 . . ?
C24 C29 C18 120.0(2) . . ?
C24 C29 H29 120.0 . . ?
C18 C29 H29 120.0 . . ?
C20 C30 H30A 109.5 . . ?
C20 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C20 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C15 120.1(3) . . ?
C33 C31 H31 120.0 . . ?
C15 C31 H31 120.0 . . ?
C26 C32 C21 120.4(3) . . ?
C26 C32 H32 119.8 . . ?
C21 C32 H32 119.8 . . ?
C31 C33 C28 119.8(3) . . ?
C31 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
C25 C34 C17 120.6(2) . . ?
C25 C34 N6 120.12(19) . . ?
C17 C34 N6 119.2(2) . . ?
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 C14 1.773(3) . ?
S1 C8 1.834(2) . ?
O2 C7 1.347(2) . ?
O2 C20 1.477(2) . ?
O3 C5 1.233(2) . ?
O4 C7 1.204(3) . ?
N6 C5 1.348(3) . ?
N6 C34 1.441(3) . ?
N6 C9 1.468(3) . ?
N13 C7 1.352(3) . ?
N13 C10 1.449(3) . ?
N13 H13 0.8800 . ?
C5 C8 1.525(3) . ?
C8 C10 1.541(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.520(3) . ?
C10 H10 1.0000 . ?
C11 C21 1.379(3) . ?
C11 C16 1.396(3) . ?
C14 C15 1.388(3) . ?
C14 C19 1.389(4) . ?
C15 C31 1.381(4) . ?
C15 H15 0.9500 . ?
C16 C27 1.382(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 C34 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C29 1.381(4) . ?
C18 H18 0.9500 . ?
C19 C28 1.369(4) . ?
C19 H19 0.9500 . ?
C20 C23 1.508(4) . ?
C20 C30 1.518(3) . ?
C20 C22 1.520(3) . ?
C21 C32 1.388(4) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.376(4) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 C34 1.378(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(4) . ?
C26 C32 1.380(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.382(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.380(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N13 H13 O3 . . . 2.745(2) 0.880 2.077 132.0 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C34 N6 C5 O3 172.59(19) . . . . ?
C9 N6 C5 O3 -4.2(3) . . . . ?
C34 N6 C5 C8 -9.9(3) . . . . ?
C9 N6 C5 C8 173.35(18) . . . . ?
C20 O2 C7 O4 2.3(3) . . . . ?
C20 O2 C7 N13 -178.20(18) . . . . ?
C10 N13 C7 O4 -9.2(3) . . . . ?
C10 N13 C7 O2 171.23(18) . . . . ?
O3 C5 C8 C10 -56.2(3) . . . . ?
N6 C5 C8 C10 126.3(2) . . . . ?
O3 C5 C8 S1 63.3(2) . . . . ?
N6 C5 C8 S1 -114.24(17) . . . . ?
C14 S1 C8 C5 72.57(15) . . . . ?
C14 S1 C8 C10 -164.44(14) . . . . ?
C7 N13 C10 C11 -77.6(2) . . . . ?
C7 N13 C10 C8 158.15(19) . . . . ?
C5 C8 C10 N13 54.3(2) . . . . ?
S1 C8 C10 N13 -65.85(19) . . . . ?
C5 C8 C10 C11 -72.1(2) . . . . ?
S1 C8 C10 C11 167.71(14) . . . . ?
N13 C10 C11 C21 -29.4(3) . . . . ?
C8 C10 C11 C21 94.8(2) . . . . ?
N13 C10 C11 C16 152.58(19) . . . . ?
C8 C10 C11 C16 -83.3(2) . . . . ?
C8 S1 C14 C15 85.7(2) . . . . ?
C8 S1 C14 C19 -94.7(2) . . . . ?
C19 C14 C15 C31 1.2(4) . . . . ?
S1 C14 C15 C31 -179.3(2) . . . . ?
C21 C11 C16 C27 0.2(3) . . . . ?
C10 C11 C16 C27 178.3(2) . . . . ?
C34 C17 C18 C29 0.5(4) . . . . ?
C15 C14 C19 C28 -0.7(4) . . . . ?
S1 C14 C19 C28 179.8(2) . . . . ?
C7 O2 C20 C23 -65.2(3) . . . . ?
C7 O2 C20 C30 60.8(3) . . . . ?
C7 O2 C20 C22 177.45(18) . . . . ?
C16 C11 C21 C32 -0.1(4) . . . . ?
C10 C11 C21 C32 -178.1(2) . . . . ?
C29 C24 C25 C34 -1.0(4) . . . . ?
C32 C26 C27 C16 0.2(4) . . . . ?
C11 C16 C27 C26 -0.2(4) . . . . ?
C14 C19 C28 C33 -0.4(4) . . . . ?
C25 C24 C29 C18 0.0(4) . . . . ?
C17 C18 C29 C24 0.3(4) . . . . ?
C14 C15 C31 C33 -0.7(5) . . . . ?
C27 C26 C32 C21 -0.1(4) . . . . ?
C11 C21 C32 C26 0.0(4) . . . . ?
C15 C31 C33 C28 -0.3(5) . . . . ?
C19 C28 C33 C31 0.9(5) . . . . ?
C24 C25 C34 C17 1.7(3) . . . . ?
C24 C25 C34 N6 -179.5(2) . . . . ?
C18 C17 C34 C25 -1.5(3) . . . . ?
C18 C17 C34 N6 179.8(2) . . . . ?
C5 N6 C34 C25 102.2(2) . . . . ?
C9 N6 C34 C25 -81.1(3) . . . . ?
C5 N6 C34 C17 -79.1(3) . . . . ?
C9 N6 C34 C17 97.7(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 154720775
