# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_200514a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2024520'
loop_
_audit_author_name
_audit_author_address
acrylamides
;Taizhou University
China
;
_audit_update_record             
;
2020-08-21 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H25 N O5 S2'
_chemical_formula_weight         447.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9584(5)
_cell_length_b                   11.9229(6)
_cell_length_c                   12.6300(7)
_cell_angle_alpha                107.483(2)
_cell_angle_beta                 102.195(2)
_cell_angle_gamma                109.886(2)
_cell_volume                     1133.69(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1090
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      32.41

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.577
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29756
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.915
_diffrn_reflns_theta_max         57.498
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4720
_reflns_number_gt                4381
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+0.4810P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0027(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4720
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.54549(4) 0.18963(3) 0.58833(3) 0.02331(11) Uani 1 1 d . . . . .
S2 S 0.95340(4) 0.17052(3) 0.38588(3) 0.02568(11) Uani 1 1 d . . . . .
O1 O 0.73691(12) 0.30749(9) 0.40677(9) 0.0281(2) Uani 1 1 d . . . . .
O2 O 0.43310(13) 0.14498(9) 0.64915(9) 0.0303(2) Uani 1 1 d . . . . .
O3 O 0.68152(13) 0.15103(10) 0.58957(9) 0.0299(2) Uani 1 1 d . . . . .
O4 O 0.99444(13) 0.24881(10) 0.32121(9) 0.0333(2) Uani 1 1 d . . . . .
O5 O 0.98642(14) 0.05802(10) 0.36320(11) 0.0374(3) Uani 1 1 d . . . . .
N1 N 0.74484(15) 0.11003(12) 0.35618(10) 0.0246(2) Uani 1 1 d . . . . .
H1 H 0.701(2) 0.035(2) 0.3545(16) 0.041(5) Uiso 1 1 d . . . . .
C1 C 0.41656(17) 0.13224(13) 0.43981(12) 0.0253(3) Uani 1 1 d . . . . .
H1A H 0.298212 0.105743 0.421732 0.030 Uiso 1 1 calc R U . . .
C2 C 0.47737(17) 0.12423(13) 0.35138(12) 0.0241(3) Uani 1 1 d . . . . .
C3 C 0.66563(17) 0.19047(13) 0.37642(11) 0.0231(3) Uani 1 1 d . . . . .
C4 C 0.63772(16) 0.36401(12) 0.64763(11) 0.0231(3) Uani 1 1 d . . . . .
H4 H 0.714625 0.393215 0.604601 0.028 Uiso 1 1 calc R U . . .
C5 C 0.74573(19) 0.41698(14) 0.77789(13) 0.0302(3) Uani 1 1 d . . . . .
H5A H 0.832077 0.382810 0.785547 0.036 Uiso 1 1 calc R U . . .
H5B H 0.673368 0.388298 0.822807 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8326(2) 0.56608(14) 0.82817(14) 0.0348(3) Uani 1 1 d . . . . .
H6A H 0.898129 0.600694 0.913655 0.042 Uiso 1 1 calc R U . . .
H6B H 0.913058 0.593961 0.787976 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7049(2) 0.62261(15) 0.81169(15) 0.0385(4) Uani 1 1 d . . . . .
H7A H 0.632459 0.603171 0.859149 0.046 Uiso 1 1 calc R U . . .
H7B H 0.765828 0.718578 0.840701 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5945(2) 0.56586(14) 0.68208(15) 0.0349(3) Uani 1 1 d . . . . .
H8A H 0.665480 0.593831 0.636150 0.042 Uiso 1 1 calc R U . . .
H8B H 0.508194 0.600094 0.674558 0.042 Uiso 1 1 calc R U . . .
C9 C 0.50576(18) 0.41649(14) 0.63058(13) 0.0294(3) Uani 1 1 d . . . . .
H9A H 0.426141 0.387767 0.671043 0.035 Uiso 1 1 calc R U . . .
H9B H 0.440164 0.382028 0.545138 0.035 Uiso 1 1 calc R U . . .
C10 C 0.36851(18) 0.05973(14) 0.22509(13) 0.0286(3) Uani 1 1 d . . . . .
C11 C 0.2057(2) -0.03944(17) 0.18901(15) 0.0425(4) Uani 1 1 d . . . . .
H11 H 0.165552 -0.065471 0.245598 0.051 Uiso 1 1 calc R U . . .
C12 C 0.1033(2) -0.0995(2) 0.07113(17) 0.0572(5) Uani 1 1 d . . . . .
H12 H -0.007703 -0.166222 0.047133 0.069 Uiso 1 1 calc R U . . .
C13 C 0.1607(3) -0.0635(2) -0.01208(16) 0.0580(6) Uani 1 1 d . . . . .
H13 H 0.089533 -0.105425 -0.093025 0.070 Uiso 1 1 calc R U . . .
C14 C 0.3213(3) 0.0332(2) 0.02231(16) 0.0533(5) Uani 1 1 d . . . . .
H14 H 0.360825 0.057868 -0.035054 0.064 Uiso 1 1 calc R U . . .
C15 C 0.4261(2) 0.09500(18) 0.14093(14) 0.0400(4) Uani 1 1 d . . . . .
H15 H 0.537061 0.161368 0.164230 0.048 Uiso 1 1 calc R U . . .
C16 C 1.04440(17) 0.27037(14) 0.53819(13) 0.0260(3) Uani 1 1 d . . . . .
C17 C 1.06542(19) 0.21350(16) 0.61805(15) 0.0348(3) Uani 1 1 d . . . . .
H17 H 1.032773 0.122308 0.590800 0.042 Uiso 1 1 calc R U . . .
C18 C 1.1345(2) 0.29186(18) 0.73751(15) 0.0411(4) Uani 1 1 d . . . . .
H18 H 1.150566 0.253886 0.792659 0.049 Uiso 1 1 calc R U . . .
C19 C 1.1812(2) 0.42524(18) 0.77920(14) 0.0397(4) Uani 1 1 d . . . . .
C20 C 1.15927(19) 0.48005(15) 0.69730(14) 0.0336(3) Uani 1 1 d . . . . .
H20 H 1.190776 0.571088 0.724525 0.040 Uiso 1 1 calc R U . . .
C21 C 1.09224(17) 0.40355(14) 0.57690(13) 0.0275(3) Uani 1 1 d . . . . .
H21 H 1.079124 0.441635 0.521481 0.033 Uiso 1 1 calc R U . . .
C22 C 1.2553(3) 0.5111(2) 0.91024(17) 0.0614(6) Uani 1 1 d . . . . .
H22A H 1.343608 0.595549 0.924508 0.092 Uiso 1 1 calc R U . . .
H22B H 1.304710 0.468978 0.953500 0.092 Uiso 1 1 calc R U . . .
H22C H 1.165826 0.524511 0.937710 0.092 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O3 1.4404(10) . ?
S1 O2 1.4474(10) . ?
S1 C1 1.7597(14) . ?
S1 C4 1.7890(13) . ?
S2 O4 1.4231(11) . ?
S2 O5 1.4296(11) . ?
S2 N1 1.6662(12) . ?
S2 C16 1.7560(15) . ?
O1 C3 1.2127(16) . ?
N1 C3 1.3715(18) . ?
N1 H1 0.83(2) . ?
C1 C2 1.335(2) . ?
C1 H1A 0.9500 . ?
C2 C10 1.4773(19) . ?
C2 C3 1.5121(19) . ?
C4 C9 1.5205(19) . ?
C4 C5 1.5261(19) . ?
C4 H4 1.0000 . ?
C5 C6 1.530(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.521(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.520(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.533(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.388(2) . ?
C10 C11 1.398(2) . ?
C11 C12 1.381(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.388(2) . ?
C16 C17 1.389(2) . ?
C17 C18 1.377(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(2) . ?
C19 C22 1.511(2) . ?
C20 C21 1.383(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
O3 S1 O2 118.42(6) . . ?
O3 S1 C1 108.13(6) . . ?
O2 S1 C1 106.21(6) . . ?
O3 S1 C4 107.44(6) . . ?
O2 S1 C4 108.85(6) . . ?
C1 S1 C4 107.32(6) . . ?
O4 S2 O5 119.80(7) . . ?
O4 S2 N1 108.06(6) . . ?
O5 S2 N1 103.61(6) . . ?
O4 S2 C16 109.26(7) . . ?
O5 S2 C16 109.74(7) . . ?
N1 S2 C16 105.30(6) . . ?
C3 N1 S2 121.14(10) . . ?
C3 N1 H1 120.4(14) . . ?
S2 N1 H1 114.4(13) . . ?
C2 C1 S1 123.03(11) . . ?
C2 C1 H1A 118.5 . . ?
S1 C1 H1A 118.5 . . ?
C1 C2 C10 123.35(13) . . ?
C1 C2 C3 120.82(12) . . ?
C10 C2 C3 115.70(12) . . ?
O1 C3 N1 123.45(13) . . ?
O1 C3 C2 120.31(12) . . ?
N1 C3 C2 116.14(11) . . ?
C9 C4 C5 111.98(12) . . ?
C9 C4 S1 112.51(9) . . ?
C5 C4 S1 108.65(9) . . ?
C9 C4 H4 107.8 . . ?
C5 C4 H4 107.8 . . ?
S1 C4 H4 107.8 . . ?
C4 C5 C6 109.23(12) . . ?
C4 C5 H5A 109.8 . . ?
C6 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C7 C6 C5 111.65(13) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 111.04(13) . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C9 111.53(13) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C4 C9 C8 109.38(12) . . ?
C4 C9 H9A 109.8 . . ?
C8 C9 H9A 109.8 . . ?
C4 C9 H9B 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C15 C10 C11 119.21(14) . . ?
C15 C10 C2 120.95(14) . . ?
C11 C10 C2 119.84(14) . . ?
C12 C11 C10 120.01(18) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.55(18) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.93(17) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.24(18) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 120.06(17) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C21 C16 C17 121.17(14) . . ?
C21 C16 S2 119.92(11) . . ?
C17 C16 S2 118.91(12) . . ?
C18 C17 C16 118.74(15) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 121.51(15) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 118.66(15) . . ?
C18 C19 C22 121.57(17) . . ?
C20 C19 C22 119.76(17) . . ?
C21 C20 C19 120.84(15) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C16 119.07(13) . . ?
C20 C21 H21 120.5 . . ?
C16 C21 H21 120.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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
O4 S2 N1 C3 -57.00(12) . . . . ?
O5 S2 N1 C3 174.92(11) . . . . ?
C16 S2 N1 C3 59.67(12) . . . . ?
O3 S1 C1 C2 -33.80(14) . . . . ?
O2 S1 C1 C2 -161.88(12) . . . . ?
C4 S1 C1 C2 81.83(13) . . . . ?
S1 C1 C2 C10 171.31(11) . . . . ?
S1 C1 C2 C3 -13.04(19) . . . . ?
S2 N1 C3 O1 6.52(19) . . . . ?
S2 N1 C3 C2 -177.19(9) . . . . ?
C1 C2 C3 O1 -76.31(18) . . . . ?
C10 C2 C3 O1 99.66(15) . . . . ?
C1 C2 C3 N1 107.28(15) . . . . ?
C10 C2 C3 N1 -76.75(15) . . . . ?
O3 S1 C4 C9 169.56(10) . . . . ?
O2 S1 C4 C9 -61.06(11) . . . . ?
C1 S1 C4 C9 53.48(11) . . . . ?
O3 S1 C4 C5 -65.86(11) . . . . ?
O2 S1 C4 C5 63.52(11) . . . . ?
C1 S1 C4 C5 178.06(10) . . . . ?
C9 C4 C5 C6 -57.96(16) . . . . ?
S1 C4 C5 C6 177.15(10) . . . . ?
C4 C5 C6 C7 56.14(17) . . . . ?
C5 C6 C7 C8 -55.67(18) . . . . ?
C6 C7 C8 C9 55.54(18) . . . . ?
C5 C4 C9 C8 57.99(16) . . . . ?
S1 C4 C9 C8 -179.29(10) . . . . ?
C7 C8 C9 C4 -56.18(17) . . . . ?
C1 C2 C10 C15 154.51(15) . . . . ?
C3 C2 C10 C15 -21.3(2) . . . . ?
C1 C2 C10 C11 -26.3(2) . . . . ?
C3 C2 C10 C11 157.90(14) . . . . ?
C15 C10 C11 C12 -1.1(3) . . . . ?
C2 C10 C11 C12 179.69(17) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C11 C10 C15 C14 0.9(3) . . . . ?
C2 C10 C15 C14 -179.86(16) . . . . ?
C13 C14 C15 C10 -0.3(3) . . . . ?
O4 S2 C16 C21 19.95(14) . . . . ?
O5 S2 C16 C21 153.16(11) . . . . ?
N1 S2 C16 C21 -95.90(12) . . . . ?
O4 S2 C16 C17 -160.74(11) . . . . ?
O5 S2 C16 C17 -27.54(14) . . . . ?
N1 S2 C16 C17 83.40(13) . . . . ?
C21 C16 C17 C18 0.3(2) . . . . ?
S2 C16 C17 C18 -179.03(12) . . . . ?
C16 C17 C18 C19 0.8(2) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C17 C18 C19 C22 179.38(17) . . . . ?
C18 C19 C20 C21 0.1(2) . . . . ?
C22 C19 C20 C21 179.76(16) . . . . ?
C19 C20 C21 C16 0.9(2) . . . . ?
C17 C16 C21 C20 -1.1(2) . . . . ?
S2 C16 C21 C20 178.19(11) . . . . ?

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
N1 H1 O2 0.83(2) 2.06(2) 2.8852(15) 172.7(19) 2_656

_refine_diff_density_max         0.350
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.046



