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#$Date: 2025-07-06 16:20:55 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300488 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/43/7134392.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_7134392
loop_
_publ_author_name
'Zhou, Jie'
'Chen, Zhizheng'
'Nie, Mengna'
'Li, Wenhao'
'Tong, Wen-Yan'
'Wei, Haonan'
'Yan, Hang'
'Gao, Qianwen'
'Qu, Shuanglin'
'Wang, Xi'
_publ_section_title
;
 Nickel-catalyzed enantioselective reductive iminodisulfuration of
 alkene-tethered oxime esters with dithiosulfonate
;
_journal_issue                   40
_journal_name_full               'Chemical Communications'
_journal_page_first              7329
_journal_page_last               7332
_journal_paper_doi               10.1039/D5CC01654A
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_sum            'C25 H28 Cl N S2'
_chemical_formula_weight         442.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-10-14 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.15
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.422
_cell_length_b                   9.473
_cell_length_c                   21.111
_cell_measurement_reflns_used    552
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      44.97
_cell_measurement_theta_min      5.12
_cell_volume                     1279.116
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.2458
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3934
_diffrn_reflns_point_group_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        66.698
_diffrn_reflns_theta_max         66.698
_diffrn_reflns_theta_min         4.205
_exptl_absorpt_coefficient_mu    2.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.54(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3934
_refine_ls_number_restraints     119
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1772
_refine_ls_R_factor_gt           0.1292
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3027
_refine_ls_wR_factor_ref         0.3429
_reflns_Friedel_coverage         0.641
_reflns_Friedel_fraction_full    0.723
_reflns_Friedel_fraction_max     0.723
_reflns_number_gt                2421
_reflns_number_total             3934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01654a2.cif
_cod_data_source_block           0828_0513_0m_5
_cod_depositor_comments          'Adding full bibliography for 7134392.cif.'
_cod_original_cell_volume        1279.0
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7134392
_shelx_shelxl_version_number     2014/7
_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   0.721
_shelx_estimated_absorpt_t_max   0.800
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
S2 S -0.4143(8) 0.3309(6) 0.9025(3) 0.1541(19) Uani 1 1 d D . . . .
C22 C -0.394(2) 0.142(2) 0.9335(8) 0.141(5) Uani 1 1 d D U . . .
C23A C -0.348(4) 0.145(3) 1.0039(10) 0.161(7) Uani 0.78(2) 1 d D U P A 1
H23A H -0.4531 0.2001 1.0223 0.242 Uiso 0.78(2) 1 calc R U P A 1
H23B H -0.3489 0.0507 1.0202 0.242 Uiso 0.78(2) 1 calc R U P A 1
H23C H -0.2134 0.1870 1.0144 0.242 Uiso 0.78(2) 1 calc R U P A 1
C24A C -0.235(4) 0.057(3) 0.9002(14) 0.168(7) Uani 0.78(2) 1 d D U P A 1
H24A H -0.2721 0.0583 0.8551 0.252 Uiso 0.78(2) 1 calc R U P A 1
H24B H -0.0986 0.0973 0.9093 0.252 Uiso 0.78(2) 1 calc R U P A 1
H24C H -0.2341 -0.0389 0.9151 0.252 Uiso 0.78(2) 1 calc R U P A 1
C25A C -0.616(3) 0.084(3) 0.9185(16) 0.164(7) Uani 0.78(2) 1 d D U P A 1
H25A H -0.6491 0.0809 0.8732 0.245 Uiso 0.78(2) 1 calc R U P A 1
H25B H -0.6242 -0.0096 0.9356 0.245 Uiso 0.78(2) 1 calc R U P A 1
H25C H -0.7142 0.1440 0.9372 0.245 Uiso 0.78(2) 1 calc R U P A 1
C1 C 1.220(3) 0.6240(19) 0.3609(8) 0.113(4) Uani 1 1 d . . . . .
C2 C 1.057(3) 0.7101(15) 0.3549(7) 0.112(4) Uani 1 1 d . . . . .
H2 H 1.0411 0.7726 0.3209 0.135 Uiso 1 1 calc R U . . .
C3 C 0.911(2) 0.7071(15) 0.3995(7) 0.111(4) Uani 1 1 d . . . . .
H3 H 0.7981 0.7691 0.3958 0.133 Uiso 1 1 calc R U . . .
C4 C 0.9317(19) 0.6135(14) 0.4486(6) 0.099(3) Uani 1 1 d . . . . .
C5 C 1.103(3) 0.5231(16) 0.4528(7) 0.115(4) Uani 1 1 d . . . . .
H5 H 1.1198 0.4566 0.4853 0.138 Uiso 1 1 calc R U . . .
C6 C 1.251(3) 0.532(2) 0.4080(10) 0.131(5) Uani 1 1 d . . . . .
H6 H 1.3690 0.4752 0.4113 0.157 Uiso 1 1 calc R U . . .
C7 C 0.784(2) 0.6123(17) 0.4964(7) 0.112(4) Uani 1 1 d . . . . .
C8 C 0.658(2) 0.6094(16) 0.5346(7) 0.115(4) Uani 1 1 d . . . . .
C9 C 0.517(2) 0.6105(15) 0.5825(6) 0.100(3) Uani 1 1 d . . . . .
C10 C 0.356(2) 0.7074(15) 0.5819(7) 0.109(4) Uani 1 1 d . . . . .
H10 H 0.3366 0.7714 0.5485 0.131 Uiso 1 1 calc R U . . .
C11 C 0.224(2) 0.7112(14) 0.6301(6) 0.106(4) Uani 1 1 d . . . . .
H11 H 0.1222 0.7810 0.6307 0.128 Uiso 1 1 calc R U . . .
C12 C 0.2451(18) 0.6074(11) 0.6784(5) 0.090(3) Uani 1 1 d . . . . .
C13 C 0.396(2) 0.5089(14) 0.6771(7) 0.105(4) Uani 1 1 d . . . . .
H13 H 0.4096 0.4407 0.7089 0.126 Uiso 1 1 calc R U . . .
C14 C 0.530(2) 0.5068(14) 0.6293(7) 0.108(4) Uani 1 1 d . . . . .
H14 H 0.6299 0.4358 0.6286 0.129 Uiso 1 1 calc R U . . .
C15 C 0.1031(19) 0.6049(13) 0.7317(6) 0.093(3) Uani 1 1 d . . . . .
C16 C 0.044(3) 0.7275(17) 0.7678(8) 0.125(5) Uani 1 1 d . U . . .
C17 C -0.037(3) 0.6656(16) 0.8245(7) 0.126(5) Uani 1 1 d . . . . .
H17A H -0.1617 0.7150 0.8351 0.151 Uiso 1 1 calc R U . . .
H17B H 0.0670 0.6695 0.8607 0.151 Uiso 1 1 calc R U . . .
C18 C -0.089(3) 0.5096(17) 0.8054(7) 0.125(5) Uani 1 1 d . . . . .
H18 H -0.2389 0.4970 0.7932 0.150 Uiso 1 1 calc R U . . .
C19 C -0.153(4) 0.804(3) 0.7267(11) 0.182(8) Uani 1 1 d . U . . .
H19A H -0.1082 0.8403 0.6877 0.274 Uiso 1 1 calc R U . . .
H19B H -0.2045 0.8800 0.7510 0.274 Uiso 1 1 calc R U . . .
H19C H -0.2631 0.7363 0.7172 0.274 Uiso 1 1 calc R U . . .
C20 C 0.179(4) 0.857(3) 0.7729(11) 0.179(7) Uani 1 1 d . U . . .
H20A H 0.3081 0.8358 0.7974 0.269 Uiso 1 1 calc R U . . .
H20B H 0.1075 0.9309 0.7934 0.269 Uiso 1 1 calc R U . . .
H20C H 0.2069 0.8872 0.7311 0.269 Uiso 1 1 calc R U . . .
C21 C -0.011(3) 0.4075(19) 0.8570(7) 0.133(5) Uani 1 1 d . . . . .
H21A H 0.1364 0.4247 0.8682 0.160 Uiso 1 1 calc R U . . .
H21B H -0.0255 0.3122 0.8404 0.160 Uiso 1 1 calc R U . . .
Cl1 Cl 1.4077(9) 0.6285(6) 0.3050(3) 0.180(3) Uani 1 1 d . . . . .
N1 N 0.039(2) 0.4887(12) 0.7486(5) 0.117(4) Uani 1 1 d . . . . .
S1 S -0.1440(9) 0.4192(6) 0.9266(2) 0.160(2) 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C22 S2 S1 106.3(6) . . ?
C23B C22 C25B 112(3) . . ?
C23A C22 C24A 113.0(18) . . ?
C23A C22 C25A 108.1(17) . . ?
C24A C22 C25A 111.3(17) . . ?
C23B C22 C24B 112(3) . . ?
C25B C22 C24B 114(3) . . ?
C23A C22 S2 108.9(14) . . ?
C23B C22 S2 106(2) . . ?
C25B C22 S2 107(2) . . ?
C24A C22 S2 111.5(14) . . ?
C25A C22 S2 103.5(14) . . ?
C24B C22 S2 105(3) . . ?
C22 C23A H23A 109.5 . . ?
C22 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22 C24A H24A 109.5 . . ?
C22 C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22 C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22 C25A H25A 109.5 . . ?
C22 C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C22 C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C22 C23B H23D 109.5 . . ?
C22 C23B H23E 109.4 . . ?
H23D C23B H23E 109.5 . . ?
C22 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22 C24B H24D 109.5 . . ?
C22 C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22 C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22 C25B H25D 109.5 . . ?
C22 C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C22 C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C2 C1 C6 122.9(14) . . ?
C2 C1 Cl1 120.2(15) . . ?
C6 C1 Cl1 116.9(16) . . ?
C1 C2 C3 119.9(14) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.1(14) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 118.2(13) . . ?
C3 C4 C7 120.7(13) . . ?
C5 C4 C7 121.0(13) . . ?
C4 C5 C6 119.8(15) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 118.9(16) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 C4 178.1(15) . . ?
C7 C8 C9 176.7(15) . . ?
C10 C9 C14 118.4(11) . . ?
C10 C9 C8 121.7(13) . . ?
C14 C9 C8 119.9(14) . . ?
C9 C10 C11 121.3(12) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 119.1(12) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 119.3(11) . . ?
C13 C12 C15 119.2(10) . . ?
C11 C12 C15 121.5(10) . . ?
C14 C13 C12 121.4(12) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C9 120.3(12) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
N1 C15 C16 116.7(11) . . ?
N1 C15 C12 117.8(10) . . ?
C16 C15 C12 125.4(12) . . ?
C20 C16 C17 120.9(14) . . ?
C20 C16 C15 120.9(14) . . ?
C17 C16 C15 103.6(13) . . ?
C20 C16 C19 95.2(17) . . ?
C17 C16 C19 107.1(14) . . ?
C15 C16 C19 107.5(15) . . ?
C16 C17 C18 104.5(11) . . ?
C16 C17 H17A 110.8 . . ?
C18 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
C18 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
C21 C18 N1 108.5(13) . . ?
C21 C18 C17 111.8(14) . . ?
N1 C18 C17 102.0(11) . . ?
C21 C18 H18 111.4 . . ?
N1 C18 H18 111.4 . . ?
C17 C18 H18 111.4 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 S1 114.0(12) . . ?
C18 C21 H21A 108.7 . . ?
S1 C21 H21A 108.7 . . ?
C18 C21 H21B 108.7 . . ?
S1 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C15 N1 C18 109.1(11) . . ?
C21 S1 S2 103.9(7) . . ?
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
S2 C22 1.91(2) . ?
S2 S1 1.952(8) . ?
C22 C23A 1.49(2) . ?
C22 C23B 1.50(3) . ?
C22 C25B 1.50(3) . ?
C22 C24A 1.52(3) . ?
C22 C25A 1.53(2) . ?
C22 C24B 1.56(3) . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C1 C2 1.32(2) . ?
C1 C6 1.32(2) . ?
C1 Cl1 1.764(14) . ?
C2 C3 1.391(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.361(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.39(2) . ?
C4 C7 1.445(19) . ?
C5 C6 1.40(2) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.194(18) . ?
C8 C9 1.42(2) . ?
C9 C10 1.38(2) . ?
C9 C14 1.391(18) . ?
C10 C11 1.383(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.415(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.346(17) . ?
C12 C15 1.510(16) . ?
C13 C14 1.386(17) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N1 1.237(16) . ?
C15 C16 1.459(18) . ?
C16 C20 1.50(3) . ?
C16 C17 1.47(2) . ?
C16 C19 1.64(3) . ?
C17 C18 1.56(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C21 1.51(2) . ?
C18 N1 1.528(16) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 S1 1.767(15) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
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
C6 C1 C2 C3 0(2) . . . . ?
Cl1 C1 C2 C3 -179.3(11) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C2 C3 C4 C7 178.1(13) . . . . ?
C3 C4 C5 C6 1.5(19) . . . . ?
C7 C4 C5 C6 -176.1(13) . . . . ?
C2 C1 C6 C5 2(2) . . . . ?
Cl1 C1 C6 C5 -178.6(11) . . . . ?
C4 C5 C6 C1 -3(2) . . . . ?
C14 C9 C10 C11 6(2) . . . . ?
C8 C9 C10 C11 -177.5(13) . . . . ?
C9 C10 C11 C12 -4(2) . . . . ?
C10 C11 C12 C13 1.1(19) . . . . ?
C10 C11 C12 C15 -179.1(12) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C15 C12 C13 C14 -179.9(12) . . . . ?
C12 C13 C14 C9 2(2) . . . . ?
C10 C9 C14 C13 -5(2) . . . . ?
C8 C9 C14 C13 178.5(12) . . . . ?
C13 C12 C15 N1 -41.2(18) . . . . ?
C11 C12 C15 N1 139.0(14) . . . . ?
C13 C12 C15 C16 134.9(14) . . . . ?
C11 C12 C15 C16 -44.9(19) . . . . ?
N1 C15 C16 C20 152.5(18) . . . . ?
C12 C15 C16 C20 -24(2) . . . . ?
N1 C15 C16 C17 13.0(18) . . . . ?
C12 C15 C16 C17 -163.2(13) . . . . ?
N1 C15 C16 C19 -100.2(17) . . . . ?
C12 C15 C16 C19 83.7(18) . . . . ?
C20 C16 C17 C18 -158.5(18) . . . . ?
C15 C16 C17 C18 -19.1(17) . . . . ?
C19 C16 C17 C18 94.4(18) . . . . ?
C16 C17 C18 C21 134.7(14) . . . . ?
C16 C17 C18 N1 19.0(17) . . . . ?
N1 C18 C21 S1 179.7(11) . . . . ?
C17 C18 C21 S1 68.0(17) . . . . ?
C16 C15 N1 C18 -0.1(18) . . . . ?
C12 C15 N1 C18 176.4(12) . . . . ?
C21 C18 N1 C15 -130.1(15) . . . . ?
C17 C18 N1 C15 -12.1(17) . . . . ?
C18 C21 S1 S2 74.2(14) . . . . ?
