#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:19:25 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/78/7157898.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_7157898
loop_
_publ_author_name
'Chen, Zhuo'
'Nie, Xiao-Di'
'Sun, Jian-Ting'
'Yang, Ai-Mei'
'Wei, Bang-Guo'
_publ_section_title
;
 Zn(OTf)₂-catalyzed hydroamination of ynamides with aromatic
 amines.
;
_journal_issue                   11
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2492
_journal_page_last               2501
_journal_paper_doi               10.1039/d0ob02603d
_journal_volume                  19
_journal_year                    2021
_chemical_formula_sum            'C28 H26 N2 O2 S'
_chemical_formula_weight         454.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-12-28 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.349(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0012(8)
_cell_length_b                   22.074(2)
_cell_length_c                   10.7284(10)
_cell_measurement_reflns_used    5276
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      47.905
_cell_measurement_theta_min      5.295
_cell_volume                     2368.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22334
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.748
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0608
_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)+(0.0259P)²+1.5994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3004
_reflns_number_total             4391
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob02603d2.cif
_cod_data_source_block           mo_dd20113_0m
_cod_depositor_comments          'Adding full bibliography for 7157898.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7157898
_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   0.976
_shelx_estimated_absorpt_t_max   0.989
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.80999(9) 0.70576(4) 0.42793(8) 0.0512(2) Uani 1 1 d . . . . .
O1 O 0.7489(3) 0.75967(10) 0.4769(2) 0.0746(8) Uani 1 1 d . . . . .
O2 O 0.9393(2) 0.68875(11) 0.4727(2) 0.0691(7) Uani 1 1 d . . . . .
N1 N 0.6984(2) 0.65083(10) 0.4528(2) 0.0414(6) Uani 1 1 d . . . . .
N2 N 0.8289(2) 0.58041(11) 0.3514(2) 0.0412(6) Uani 1 1 d . . . . .
C1 C 0.7160(3) 0.59313(12) 0.3982(3) 0.0362(7) Uani 1 1 d . . . . .
C2 C 0.5928(3) 0.55374(12) 0.3962(3) 0.0344(6) Uani 1 1 d . . . . .
H2A H 0.5627 0.5472 0.4829 0.041 Uiso 1 1 calc R U . . .
H2B H 0.6164 0.5137 0.3609 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4779(3) 0.58042(12) 0.3208(3) 0.0341(6) Uani 1 1 d . . . . .
C4 C 0.3478(3) 0.57611(13) 0.3637(3) 0.0459(8) Uani 1 1 d . . . . .
H4 H 0.3311 0.5583 0.4428 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2421(3) 0.59746(15) 0.2925(3) 0.0556(9) Uani 1 1 d . . . . .
H5 H 0.1530 0.5932 0.3213 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2666(3) 0.62481(15) 0.1797(3) 0.0574(9) Uani 1 1 d . . . . .
H6 H 0.1941 0.6397 0.1309 0.069 Uiso 1 1 calc R U . . .
C7 C 0.3950(4) 0.63076(15) 0.1373(3) 0.0528(9) Uani 1 1 d . . . . .
H7 H 0.4116 0.6505 0.0602 0.063 Uiso 1 1 calc R U . . .
C8 C 0.5003(3) 0.60807(13) 0.2069(3) 0.0437(7) Uani 1 1 d . . . . .
H8 H 0.5889 0.6115 0.1764 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5931(3) 0.66072(13) 0.5469(3) 0.0449(8) Uani 1 1 d . . . . .
H9A H 0.5049 0.6530 0.5076 0.054 Uiso 1 1 calc R U . . .
H9B H 0.5953 0.7037 0.5730 0.054 Uiso 1 1 calc R U . . .
C10 C 0.6063(3) 0.62149(13) 0.6608(3) 0.0419(7) Uani 1 1 d . . . . .
C11 C 0.7270(3) 0.59743(14) 0.7001(3) 0.0487(8) Uani 1 1 d . . . . .
H11 H 0.8058 0.6048 0.6535 0.058 Uiso 1 1 calc R U . . .
C12 C 0.7334(4) 0.56256(17) 0.8076(3) 0.0639(10) Uani 1 1 d . . . . .
H12 H 0.8167 0.5465 0.8348 0.077 Uiso 1 1 calc R U . . .
C13 C 0.6196(4) 0.55110(17) 0.8747(3) 0.0674(11) Uani 1 1 d . . . . .
H13 H 0.6246 0.5270 0.9479 0.081 Uiso 1 1 calc R U . . .
C14 C 0.4997(4) 0.57417(18) 0.8368(3) 0.0677(11) Uani 1 1 d . . . . .
H14 H 0.4213 0.5662 0.8835 0.081 Uiso 1 1 calc R U . . .
C15 C 0.4926(3) 0.60945(16) 0.7292(3) 0.0552(9) Uani 1 1 d . . . . .
H15 H 0.4089 0.6254 0.7026 0.066 Uiso 1 1 calc R U . . .
C16 C 0.8494(3) 0.52385(13) 0.2933(3) 0.0372(7) Uani 1 1 d . . . . .
C17 C 0.8778(3) 0.47292(14) 0.3649(3) 0.0449(8) Uani 1 1 d . . . . .
H17 H 0.8835 0.4762 0.4531 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8981(3) 0.41715(15) 0.3075(4) 0.0604(10) Uani 1 1 d . . . . .
H18 H 0.9165 0.3823 0.3566 0.073 Uiso 1 1 calc R U . . .
C19 C 0.8915(4) 0.41233(18) 0.1797(4) 0.0700(11) Uani 1 1 d . . . . .
H19 H 0.9025 0.3740 0.1407 0.084 Uiso 1 1 calc R U . . .
C20 C 0.8689(3) 0.46309(17) 0.1088(3) 0.0623(10) Uani 1 1 d . . . . .
H20 H 0.8674 0.4600 0.0205 0.075 Uiso 1 1 calc R U . . .
C21 C 0.8482(3) 0.51890(15) 0.1651(3) 0.0489(8) Uani 1 1 d . . . . .
H21 H 0.8332 0.5538 0.1151 0.059 Uiso 1 1 calc R U . . .
C22 C 0.8149(3) 0.71230(12) 0.2654(3) 0.0395(7) Uani 1 1 d . . . . .
C23 C 0.7080(3) 0.73952(15) 0.2048(4) 0.0586(9) Uani 1 1 d . . . . .
H23 H 0.6333 0.7537 0.2506 0.070 Uiso 1 1 calc R U . . .
C24 C 0.7116(3) 0.74568(16) 0.0769(4) 0.0613(10) Uani 1 1 d . . . . .
H24 H 0.6383 0.7644 0.0353 0.074 Uiso 1 1 calc R U . . .
C25 C 0.8175(3) 0.72564(13) 0.0082(3) 0.0491(8) Uani 1 1 d . . . . .
C26 C 0.9226(3) 0.69926(15) 0.0716(4) 0.0603(10) Uani 1 1 d . . . . .
H26 H 0.9977 0.6855 0.0258 0.072 Uiso 1 1 calc R U . . .
C27 C 0.9223(3) 0.69216(14) 0.1991(3) 0.0535(9) Uani 1 1 d . . . . .
H27 H 0.9958 0.6735 0.2405 0.064 Uiso 1 1 calc R U . . .
C28 C 0.8213(4) 0.73398(16) -0.1317(3) 0.0748(12) Uani 1 1 d . . . . .
H28A H 0.8581 0.7740 -0.1512 0.112 Uiso 1 1 calc R U . . .
H28B H 0.7304 0.7308 -0.1658 0.112 Uiso 1 1 calc R U . . .
H28C H 0.8777 0.7026 -0.1686 0.112 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'
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
O2 S1 O1 118.74(16) . . ?
O2 S1 N1 111.11(13) . . ?
O1 S1 N1 104.84(14) . . ?
O2 S1 C22 109.05(15) . . ?
O1 S1 C22 108.07(15) . . ?
N1 S1 C22 103.99(13) . . ?
C1 N1 C9 120.5(2) . . ?
C1 N1 S1 120.2(2) . . ?
C9 N1 S1 118.74(19) . . ?
C1 N2 C16 120.1(2) . . ?
N2 C1 N1 118.4(2) . . ?
N2 C1 C2 126.5(3) . . ?
N1 C1 C2 115.0(2) . . ?
C1 C2 C3 113.5(2) . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C8 C3 C4 118.7(3) . . ?
C8 C3 C2 121.0(2) . . ?
C4 C3 C2 120.3(3) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C3 120.7(3) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
N1 C9 C10 114.3(2) . . ?
N1 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C15 C10 C11 118.9(3) . . ?
C15 C10 C9 118.3(3) . . ?
C11 C10 C9 122.8(3) . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 120.6(3) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C21 C16 C17 119.2(3) . . ?
C21 C16 N2 120.7(3) . . ?
C17 C16 N2 120.1(3) . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 120.2(3) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C27 C22 C23 120.3(3) . . ?
C27 C22 S1 121.2(2) . . ?
C23 C22 S1 118.5(2) . . ?
C24 C23 C22 119.0(3) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C25 C24 C23 121.9(3) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 117.5(3) . . ?
C24 C25 C28 121.3(3) . . ?
C26 C25 C28 121.2(3) . . ?
C27 C26 C25 122.2(3) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C22 C27 C26 119.1(3) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
S1 O2 1.427(2) . ?
S1 O1 1.439(2) . ?
S1 N1 1.671(2) . ?
S1 C22 1.751(3) . ?
N1 C1 1.413(3) . ?
N1 C9 1.479(4) . ?
N2 C1 1.271(3) . ?
N2 C16 1.411(4) . ?
C1 C2 1.508(4) . ?
C2 C3 1.520(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.385(4) . ?
C3 C4 1.386(4) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.504(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.382(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.362(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.380(4) . ?
C16 C17 1.390(4) . ?
C17 C18 1.392(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.366(4) . ?
C22 C23 1.385(4) . ?
C23 C24 1.379(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(4) . ?
C25 C28 1.513(5) . ?
C26 C27 1.377(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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
C9 H9B O1 0.99 2.23 2.788(4) 114.5 .
C9 H9B O1 0.99 2.23 2.788(4) 114.5 .
C9 H9B O1 0.99 2.23 2.788(4) 114.5 .
C9 H9B O1 0.99 2.23 2.788(4) 114.5 .
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
O2 S1 N1 C1 -60.8(3) . . . . ?
O1 S1 N1 C1 169.7(2) . . . . ?
C22 S1 N1 C1 56.4(2) . . . . ?
O2 S1 N1 C9 110.3(2) . . . . ?
O1 S1 N1 C9 -19.2(3) . . . . ?
C22 S1 N1 C9 -132.6(2) . . . . ?
C16 N2 C1 N1 -178.4(2) . . . . ?
C16 N2 C1 C2 -1.9(4) . . . . ?
C9 N1 C1 N2 -157.3(3) . . . . ?
S1 N1 C1 N2 13.6(4) . . . . ?
C9 N1 C1 C2 25.8(4) . . . . ?
S1 N1 C1 C2 -163.31(19) . . . . ?
N2 C1 C2 C3 -114.8(3) . . . . ?
N1 C1 C2 C3 61.8(3) . . . . ?
C1 C2 C3 C8 42.1(4) . . . . ?
C1 C2 C3 C4 -139.5(3) . . . . ?
C8 C3 C4 C5 1.9(4) . . . . ?
C2 C3 C4 C5 -176.6(3) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C5 C6 C7 C8 1.3(5) . . . . ?
C6 C7 C8 C3 -1.4(5) . . . . ?
C4 C3 C8 C7 -0.2(4) . . . . ?
C2 C3 C8 C7 178.2(3) . . . . ?
C1 N1 C9 C10 59.4(3) . . . . ?
S1 N1 C9 C10 -111.7(2) . . . . ?
N1 C9 C10 C15 -155.4(3) . . . . ?
N1 C9 C10 C11 25.0(4) . . . . ?
C15 C10 C11 C12 -0.9(5) . . . . ?
C9 C10 C11 C12 178.7(3) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C11 C10 C15 C14 0.7(5) . . . . ?
C9 C10 C15 C14 -178.9(3) . . . . ?
C13 C14 C15 C10 -0.3(5) . . . . ?
C1 N2 C16 C21 101.9(3) . . . . ?
C1 N2 C16 C17 -81.4(3) . . . . ?
C21 C16 C17 C18 -3.2(4) . . . . ?
N2 C16 C17 C18 -180.0(3) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C17 C18 C19 C20 2.0(5) . . . . ?
C18 C19 C20 C21 -2.2(6) . . . . ?
C17 C16 C21 C20 3.1(4) . . . . ?
N2 C16 C21 C20 179.8(3) . . . . ?
C19 C20 C21 C16 -0.4(5) . . . . ?
O2 S1 C22 C27 11.1(3) . . . . ?
O1 S1 C22 C27 141.4(3) . . . . ?
N1 S1 C22 C27 -107.5(3) . . . . ?
O2 S1 C22 C23 -167.8(2) . . . . ?
O1 S1 C22 C23 -37.4(3) . . . . ?
N1 S1 C22 C23 73.6(3) . . . . ?
C27 C22 C23 C24 0.3(5) . . . . ?
S1 C22 C23 C24 179.1(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C23 C24 C25 C28 -178.6(3) . . . . ?
C24 C25 C26 C27 0.8(5) . . . . ?
C28 C25 C26 C27 178.9(3) . . . . ?
C23 C22 C27 C26 -0.1(5) . . . . ?
S1 C22 C27 C26 -178.9(3) . . . . ?
C25 C26 C27 C22 -0.5(5) . . . . ?
