#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:58:24 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/33/1573372.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_1573372
loop_
_publ_author_name
'Saha, Shib Nath'
'Ballav, Nityananda'
'Ghosh, Suman'
'Baidya, Mahiuddin'
_publ_section_title
;
 Regioselective intermolecular carboamination of allylamines via
 nucleopalladation: empowering three-component synthesis of vicinal
 diamines.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              386
_journal_page_last               392
_journal_paper_doi               10.1039/d4sc07630c
_journal_volume                  16
_journal_year                    2024
_chemical_formula_sum            'C28 H27 N3 O2 S'
_chemical_formula_weight         469.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-07-23 deposited with the CCDC.	2024-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                97.488(2)
_cell_angle_beta                 104.094(2)
_cell_angle_gamma                95.420(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4004(5)
_cell_length_b                   10.1110(7)
_cell_length_c                   13.6049(9)
_cell_measurement_reflns_used    8984
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.77
_cell_volume                     1232.74(14)
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48138
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.657
_diffrn_reflns_theta_min         2.840
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS-2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.126
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0427P)²+0.4329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3476
_reflns_number_total             4655
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07630c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1573372--1573373.cif.'
_cod_database_code               1573372
_shelx_shelxl_version_number     2019/3
_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   0.961
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -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_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
C1 C 0.4284(4) 0.8189(3) 0.4335(2) 0.0773(9) Uani 1 1 d . . . . .
H1 H 0.512591 0.780770 0.427113 0.093 Uiso 1 1 calc R U . . .
C2 C 0.3416(4) 0.8576(3) 0.3480(2) 0.0795(9) Uani 1 1 d . . . . .
H2 H 0.367406 0.846534 0.285968 0.095 Uiso 1 1 calc R U . . .
C3 C 0.2175(4) 0.9122(3) 0.3558(2) 0.0765(9) Uani 1 1 d . . . . .
H3 H 0.156522 0.938756 0.298971 0.092 Uiso 1 1 calc R U . . .
C4 C 0.1832(3) 0.9278(3) 0.4491(2) 0.0604(7) Uani 1 1 d . . . . .
H4 H 0.098794 0.964793 0.456375 0.073 Uiso 1 1 calc R U . . .
C5 C 0.2764(2) 0.8875(2) 0.53138(17) 0.0437(5) Uani 1 1 d . . . . .
C6 C 0.2437(2) 0.9061(2) 0.63516(17) 0.0391(5) Uani 1 1 d . . . . .
C7 C 0.3407(2) 0.8773(2) 0.81564(17) 0.0441(5) Uani 1 1 d . . . . .
H7A H 0.240423 0.883634 0.820822 0.053 Uiso 1 1 calc R U . . .
H7B H 0.402999 0.958164 0.855105 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3947(2) 0.7550(2) 0.85993(16) 0.0363(5) Uani 1 1 d . . . . .
H8 H 0.322284 0.675777 0.826880 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4125(2) 0.7720(2) 0.97638(16) 0.0423(5) Uani 1 1 d . . . . .
H9A H 0.452314 0.694319 1.001858 0.051 Uiso 1 1 calc R U . . .
H9B H 0.483852 0.850609 1.009025 0.051 Uiso 1 1 calc R U . . .
C10 C 0.2709(2) 0.7875(2) 1.00738(16) 0.0380(5) Uani 1 1 d . . . . .
C11 C 0.2433(2) 0.9075(2) 1.05586(17) 0.0439(5) Uani 1 1 d . . . . .
H11 H 0.314547 0.982572 1.070415 0.053 Uiso 1 1 calc R U . . .
C12 C 0.1120(3) 0.9184(2) 1.08323(17) 0.0473(6) Uani 1 1 d . . . . .
H12 H 0.096512 1.000862 1.115245 0.057 Uiso 1 1 calc R U . . .
C13 C 0.0032(2) 0.8091(2) 1.06392(17) 0.0428(5) Uani 1 1 d . . . . .
C14 C 0.0297(3) 0.6896(2) 1.01407(18) 0.0475(6) Uani 1 1 d . . . . .
H14 H -0.042355 0.615025 0.998439 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1607(2) 0.6786(2) 0.98695(18) 0.0458(6) Uani 1 1 d . . . . .
H15 H 0.175584 0.596341 0.954246 0.055 Uiso 1 1 calc R U . . .
C16 C -0.1397(3) 0.8199(3) 1.0944(2) 0.0670(8) Uani 1 1 d . . . . .
H16A H -0.211618 0.845155 1.039217 0.101 Uiso 1 1 calc R U . . .
H16B H -0.122547 0.886888 1.154426 0.101 Uiso 1 1 calc R U . . .
H16C H -0.175910 0.734641 1.109102 0.101 Uiso 1 1 calc R U . . .
C17 C 0.4356(2) 0.4862(2) 0.72313(17) 0.0402(5) Uani 1 1 d . . . . .
C18 C 0.3634(3) 0.3718(3) 0.7437(2) 0.0559(7) Uani 1 1 d . . . . .
H18 H 0.391089 0.346064 0.808121 0.067 Uiso 1 1 calc R U . . .
C19 C 0.2490(3) 0.2957(3) 0.6670(3) 0.0706(8) Uani 1 1 d . . . . .
H19 H 0.199478 0.218693 0.680308 0.085 Uiso 1 1 calc R U . . .
C20 C 0.2088(3) 0.3328(3) 0.5727(2) 0.0739(9) Uani 1 1 d . . . . .
H20 H 0.131697 0.281256 0.521845 0.089 Uiso 1 1 calc R U . . .
C21 C 0.2816(3) 0.4462(3) 0.5520(2) 0.0686(8) Uani 1 1 d . . . . .
H21 H 0.254145 0.470601 0.487134 0.082 Uiso 1 1 calc R U . . .
C22 C 0.3950(3) 0.5240(3) 0.62711(18) 0.0519(6) Uani 1 1 d . . . . .
H22 H 0.443787 0.601038 0.613344 0.062 Uiso 1 1 calc R U . . .
C23 C 0.7327(2) 0.6040(2) 0.77394(17) 0.0418(5) Uani 1 1 d . . . . .
C24 C 0.7829(3) 0.7200(3) 0.74259(19) 0.0518(6) Uani 1 1 d . . . . .
H24 H 0.732118 0.794580 0.744199 0.062 Uiso 1 1 calc R U . . .
C25 C 0.9104(3) 0.7231(3) 0.7087(2) 0.0679(8) Uani 1 1 d . . . . .
H25 H 0.947119 0.801310 0.689007 0.081 Uiso 1 1 calc R U . . .
C26 C 0.9827(3) 0.6124(4) 0.7040(2) 0.0722(9) Uani 1 1 d . . . . .
H26 H 1.067216 0.615178 0.679840 0.087 Uiso 1 1 calc R U . . .
C27 C 0.9315(3) 0.4969(4) 0.7347(2) 0.0718(9) Uani 1 1 d . . . . .
H27 H 0.981169 0.421863 0.731016 0.086 Uiso 1 1 calc R U . . .
C28 C 0.8064(3) 0.4921(3) 0.7709(2) 0.0566(7) Uani 1 1 d . . . . .
H28 H 0.772251 0.414747 0.792943 0.068 Uiso 1 1 calc R U . . .
N1 N 0.3988(2) 0.8329(2) 0.52540(16) 0.0587(6) Uani 1 1 d . . . . .
N2 N 0.3443(2) 0.8683(2) 0.70940(14) 0.0491(5) Uani 1 1 d . . . . .
H2A H 0.417883 0.835572 0.692787 0.059 Uiso 1 1 calc R U . . .
N3 N 0.53659(18) 0.73568(17) 0.83459(13) 0.0365(4) Uani 1 1 d . . . . .
O1 O 0.13356(18) 0.95329(19) 0.64777(13) 0.0587(5) Uani 1 1 d . . . . .
O2 O 0.60290(18) 0.51865(17) 0.90828(12) 0.0535(4) Uani 1 1 d . . . . .
S1 S 0.57476(6) 0.59287(6) 0.82298(4) 0.03702(16) 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 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
N1 C1 C2 123.8(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 123.3(2) . . ?
N1 C5 C6 116.70(19) . . ?
C4 C5 C6 120.0(2) . . ?
O1 C6 N2 124.0(2) . . ?
O1 C6 C5 121.42(19) . . ?
N2 C6 C5 114.53(19) . . ?
N2 C7 C8 110.93(18) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C7 107.61(17) . . ?
N3 C8 C9 111.32(16) . . ?
C7 C8 C9 111.56(18) . . ?
N3 C8 H8 108.8 . . ?
C7 C8 H8 108.8 . . ?
C9 C8 H8 108.8 . . ?
C10 C9 C8 114.12(16) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C15 117.0(2) . . ?
C11 C10 C9 122.9(2) . . ?
C15 C10 C9 120.1(2) . . ?
C10 C11 C12 121.5(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 117.3(2) . . ?
C14 C13 C16 121.1(2) . . ?
C12 C13 C16 121.6(2) . . ?
C15 C14 C13 121.4(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C10 121.5(2) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.4(2) . . ?
C18 C17 S1 120.19(19) . . ?
C22 C17 S1 119.26(17) . . ?
C17 C18 C19 119.1(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 119.3(2) . . ?
C21 C22 H22 120.3 . . ?
C17 C22 H22 120.3 . . ?
C24 C23 C28 121.2(2) . . ?
C24 C23 S1 121.80(18) . . ?
C28 C23 S1 116.96(19) . . ?
C23 C24 C25 118.6(2) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 119.0(3) . . ?
C27 C28 H28 120.5 . . ?
C23 C28 H28 120.5 . . ?
C1 N1 C5 116.3(2) . . ?
C6 N2 C7 125.70(18) . . ?
C6 N2 H2A 117.2 . . ?
C7 N2 H2A 117.2 . . ?
C8 N3 S1 116.87(14) . . ?
O2 S1 N3 122.13(10) . . ?
O2 S1 C23 108.73(10) . . ?
N3 S1 C23 104.36(11) . . ?
O2 S1 C17 105.46(11) . . ?
N3 S1 C17 110.49(10) . . ?
C23 S1 C17 104.40(10) . . ?
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 N1 1.338(3) . ?
C1 C2 1.374(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.358(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.338(3) . ?
C5 C6 1.509(3) . ?
C6 O1 1.220(2) . ?
C6 N2 1.328(3) . ?
C7 N2 1.445(3) . ?
C7 C8 1.521(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N3 1.481(2) . ?
C8 C9 1.537(3) . ?
C8 H8 0.9800 . ?
C9 C10 1.506(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.382(3) . ?
C10 C15 1.388(3) . ?
C11 C12 1.383(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(3) . ?
C13 C16 1.509(3) . ?
C14 C15 1.379(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.380(3) . ?
C17 C22 1.383(3) . ?
C17 S1 1.791(2) . ?
C18 C19 1.387(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.359(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.380(3) . ?
C23 C28 1.383(3) . ?
C23 S1 1.770(2) . ?
C24 C25 1.384(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.380(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
N2 H2A 0.8600 . ?
N3 S1 1.5181(18) . ?
O2 S1 1.4474(16) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 O1 0.93 2.57 3.351(3) 141.9 2_576 yes
N2 H2A N1 0.86 2.24 2.662(3) 110.4 . yes
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
N1 C1 C2 C3 -0.6(5) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 N1 -0.4(4) . . . . ?
C3 C4 C5 C6 178.6(2) . . . . ?
N1 C5 C6 O1 -178.9(2) . . . . ?
C4 C5 C6 O1 2.0(4) . . . . ?
N1 C5 C6 N2 1.6(3) . . . . ?
C4 C5 C6 N2 -177.5(2) . . . . ?
N2 C7 C8 N3 49.6(2) . . . . ?
N2 C7 C8 C9 171.97(18) . . . . ?
N3 C8 C9 C10 -178.06(18) . . . . ?
C7 C8 C9 C10 61.7(3) . . . . ?
C8 C9 C10 C11 -109.1(2) . . . . ?
C8 C9 C10 C15 70.5(3) . . . . ?
C15 C10 C11 C12 0.3(3) . . . . ?
C9 C10 C11 C12 179.9(2) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C11 C12 C13 C16 179.4(2) . . . . ?
C12 C13 C14 C15 1.6(3) . . . . ?
C16 C13 C14 C15 -179.3(2) . . . . ?
C13 C14 C15 C10 -0.8(3) . . . . ?
C11 C10 C15 C14 -0.2(3) . . . . ?
C9 C10 C15 C14 -179.8(2) . . . . ?
C22 C17 C18 C19 -0.4(4) . . . . ?
S1 C17 C18 C19 175.60(19) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C21 C22 C17 0.5(4) . . . . ?
C18 C17 C22 C21 0.0(4) . . . . ?
S1 C17 C22 C21 -176.0(2) . . . . ?
C28 C23 C24 C25 -0.7(4) . . . . ?
S1 C23 C24 C25 177.57(19) . . . . ?
C23 C24 C25 C26 1.7(4) . . . . ?
C24 C25 C26 C27 -1.2(4) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 C27 C28 C23 1.2(4) . . . . ?
C24 C23 C28 C27 -0.7(4) . . . . ?
S1 C23 C28 C27 -179.0(2) . . . . ?
C2 C1 N1 C5 0.3(5) . . . . ?
C4 C5 N1 C1 0.2(4) . . . . ?
C6 C5 N1 C1 -178.8(2) . . . . ?
O1 C6 N2 C7 -0.5(4) . . . . ?
C5 C6 N2 C7 179.0(2) . . . . ?
C8 C7 N2 C6 141.4(2) . . . . ?
C7 C8 N3 S1 -151.34(15) . . . . ?
C9 C8 N3 S1 86.1(2) . . . . ?
C8 N3 S1 O2 -65.35(17) . . . . ?
C8 N3 S1 C23 171.14(14) . . . . ?
C8 N3 S1 C17 59.45(17) . . . . ?
C24 C23 S1 O2 -140.1(2) . . . . ?
C28 C23 S1 O2 38.2(2) . . . . ?
C24 C23 S1 N3 -8.3(2) . . . . ?
C28 C23 S1 N3 170.00(18) . . . . ?
C24 C23 S1 C17 107.7(2) . . . . ?
C28 C23 S1 C17 -74.0(2) . . . . ?
C18 C17 S1 O2 10.2(2) . . . . ?
C22 C17 S1 O2 -173.70(18) . . . . ?
C18 C17 S1 N3 -123.58(19) . . . . ?
C22 C17 S1 N3 52.5(2) . . . . ?
C18 C17 S1 C23 124.75(19) . . . . ?
C22 C17 S1 C23 -59.2(2) . . . . ?
