# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_x1
_database_code_depnum_ccdc_archive 'CCDC 2023848'
loop_
_audit_author_name
_audit_author_address
'zhe yu'
;QingDao University
China
;
_audit_update_record             
;
2020-08-20 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        DOST
_chemical_formula_moiety         'C7 H7 O3 S, C16 H18 N O2'
_chemical_formula_sum            'C23 H25 N O5 S'
_chemical_formula_weight         427.50
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.9033(7)
_cell_length_b                   21.7637(19)
_cell_length_c                   7.8394(6)
_cell_angle_alpha                90
_cell_angle_beta                 116.004(3)
_cell_angle_gamma                90
_cell_volume                     1058.57(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             452
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13263
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.891
_diffrn_ambient_temperature      260.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3574
_reflns_number_total             4816
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4816
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.054
_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)+(0.0337P)²+0.1165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1078
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C15(H15), C14(H14), C10(H10), C21(H21), C13(H13), C7(H7),
 C6(H6), C3(H3), C4(H4)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 -0.14580(18) 0.61448(4) 0.20839(14) 0.0350(2) Uani 1 1 d . . . . .
O4 O 1.1121(5) 0.46702(12) 1.7230(4) 0.0416(8) Uani 1 1 d . . . . .
O3 O -0.3130(6) 0.57802(15) 0.2244(4) 0.0547(9) Uani 1 1 d . . . . .
O1 O 0.0377(6) 0.57796(15) 0.2242(4) 0.0552(9) Uani 1 1 d . . . . .
O2 O -0.0849(6) 0.66793(13) 0.3308(4) 0.0471(9) Uani 1 1 d . . . . .
O5 O 1.1750(6) 0.35716(14) 1.8493(4) 0.0540(10) Uani 1 1 d . . . . .
C9 C 0.4706(8) 0.4067(2) 0.4405(7) 0.0436(12) Uani 1 1 d . . . . .
N1 N 0.4317(6) 0.46284(17) 0.3626(5) 0.0333(8) Uani 1 1 d . . . . .
C12 C 0.5849(8) 0.5060(2) 0.6692(6) 0.0374(10) Uani 1 1 d . . . . .
C23 C 1.2143(13) 0.2965(2) 1.9267(8) 0.083(2) Uani 1 1 d . . . . .
H23A H 1.079816 0.275155 1.886896 0.124 Uiso 1 1 calc GR . . . .
H23B H 1.284827 0.298827 2.062711 0.124 Uiso 1 1 calc GR . . . .
H23C H 1.304649 0.274839 1.882458 0.124 Uiso 1 1 calc GR . . . .
C19 C 1.0788(8) 0.3621(2) 1.6560(6) 0.0380(10) Uani 1 1 d . . . . .
C18 C 1.0166(9) 0.3131(2) 1.5325(7) 0.0481(13) Uani 1 1 d . . . . .
H18 H 1.038908 0.272948 1.578041 0.058 Uiso 1 1 calc R . . . .
C17 C 0.9198(9) 0.3246(2) 1.3385(7) 0.0483(13) Uani 1 1 d . . . . .
H17 H 0.878451 0.291465 1.255176 0.058 Uiso 1 1 calc R . . . .
C16 C 0.8827(8) 0.3835(2) 1.2647(6) 0.0390(11) Uani 1 1 d . . . . .
C15 C 0.7802(8) 0.3914(2) 1.0591(7) 0.0407(11) Uani 1 1 d . . . . .
H15 H 0.745295 0.355439 0.987686 0.049 Uiso 1 1 calc R . . . .
C14 C 0.7308(7) 0.4433(2) 0.9617(6) 0.0355(10) Uani 1 1 d . . . . .
H14 H 0.764304 0.479721 1.030668 0.043 Uiso 1 1 calc R . . . .
C11 C 0.6275(7) 0.4483(2) 0.7541(6) 0.0339(10) Uani 1 1 d . . . . .
C10 C 0.5666(8) 0.3980(2) 0.6313(7) 0.0427(11) Uani 1 1 d . . . . .
H10 H 0.591817 0.358383 0.680357 0.051 Uiso 1 1 calc R . . . .
C8 C 0.3261(8) 0.4714(2) 0.1541(6) 0.0451(12) Uani 1 1 d . . . . .
H8A H 0.191823 0.492632 0.117643 0.068 Uiso 1 1 calc GR . . . .
H8B H 0.299686 0.432048 0.092856 0.068 Uiso 1 1 calc GR . . . .
H8C H 0.418327 0.495154 0.116749 0.068 Uiso 1 1 calc GR . . . .
C20 C 1.0431(7) 0.42275(19) 1.5856(6) 0.0326(9) Uani 1 1 d . . . . .
C22 C 1.0819(8) 0.52991(19) 1.6635(6) 0.0418(11) Uani 1 1 d . . . . .
H22A H 1.153931 0.537630 1.585136 0.063 Uiso 1 1 calc GR . . . .
H22B H 1.140687 0.556142 1.772996 0.063 Uiso 1 1 calc GR . . . .
H22C H 0.930681 0.538140 1.592583 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.9463(8) 0.43312(19) 1.3926(6) 0.0334(10) Uani 1 1 d . . . . .
H21 H 0.922823 0.473177 1.346677 0.040 Uiso 1 1 calc R . . . .
C13 C 0.4893(7) 0.5123(2) 0.4771(6) 0.0380(11) Uani 1 1 d . . . . .
H13 H 0.463397 0.551415 0.424106 0.046 Uiso 1 1 calc R . . . .
C1 C -0.5544(10) 0.7069(3) -0.6089(7) 0.0609(15) Uani 1 1 d . . . . .
H1A H -0.690505 0.686671 -0.676428 0.091 Uiso 1 1 calc GR . . . .
H1B H -0.460977 0.696952 -0.666393 0.091 Uiso 1 1 calc GR . . . .
H1C H -0.576371 0.750577 -0.613552 0.091 Uiso 1 1 calc GR . . . .
C2 C -0.4517(8) 0.6857(2) -0.4028(6) 0.0415(11) Uani 1 1 d . . . . .
C7 C -0.5769(8) 0.6751(2) -0.3078(6) 0.0438(11) Uani 1 1 d . . . . .
H7 H -0.724725 0.681975 -0.369284 0.053 Uiso 1 1 calc R . . . .
C6 C -0.4837(7) 0.6543(2) -0.1222(6) 0.0390(10) Uani 1 1 d . . . . .
H6 H -0.569486 0.647572 -0.059797 0.047 Uiso 1 1 calc R . . . .
C5 C -0.2642(7) 0.64332(18) -0.0284(6) 0.0322(9) Uani 1 1 d . . . . .
C3 C -0.2321(8) 0.6752(2) -0.3078(6) 0.0430(11) Uani 1 1 d . . . . .
H3 H -0.146304 0.682487 -0.369788 0.052 Uiso 1 1 calc R . . . .
C4 C -0.1370(8) 0.65402(19) -0.1216(6) 0.0382(10) Uani 1 1 d . . . . .
H4 H 0.010821 0.647081 -0.060052 0.046 Uiso 1 1 calc R . . . .
H9 H 0.438(7) 0.376(2) 0.359(6) 0.036(12) Uiso 1 1 d . . . . .
H12 H 0.627(7) 0.541(2) 0.741(6) 0.036(12) Uiso 1 1 d . . . . .


_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 1.451(3) . ?
S1 O1 1.454(3) . ?
S1 O2 1.448(3) . ?
S1 C5 1.782(4) . ?
O4 C20 1.366(5) . ?
O4 C22 1.431(5) . ?
O5 C23 1.428(6) . ?
O5 C19 1.366(5) . ?
C9 N1 1.340(6) . ?
C9 C10 1.357(6) . ?
C9 H9 0.88(4) . ?
N1 C8 1.481(5) . ?
N1 C13 1.345(5) . ?
C12 C11 1.391(6) . ?
C12 C13 1.360(6) . ?
C12 H12 0.91(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C19 C18 1.376(6) . ?
C19 C20 1.411(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.389(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.383(6) . ?
C16 C15 1.459(6) . ?
C16 C21 1.407(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.322(6) . ?
C14 H14 0.9300 . ?
C14 C11 1.467(6) . ?
C11 C10 1.395(6) . ?
C10 H10 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C20 C21 1.378(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21 0.9300 . ?
C13 H13 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.523(6) . ?
C2 C7 1.385(6) . ?
C2 C3 1.384(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.384(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.385(6) . ?
C5 C4 1.386(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(6) . ?
C4 H4 0.9300 . ?

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 O1 113.0(2) . . ?
O3 S1 C5 105.3(2) . . ?
O1 S1 C5 105.43(18) . . ?
O2 S1 O3 113.1(2) . . ?
O2 S1 O1 113.2(2) . . ?
O2 S1 C5 105.93(19) . . ?
C20 O4 C22 117.8(3) . . ?
C19 O5 C23 116.9(4) . . ?
N1 C9 C10 122.1(4) . . ?
N1 C9 H9 115(3) . . ?
C10 C9 H9 123(3) . . ?
C9 N1 C8 121.4(4) . . ?
C9 N1 C13 119.0(4) . . ?
C13 N1 C8 119.6(4) . . ?
C11 C12 H12 121(3) . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 118(3) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C19 C18 124.7(4) . . ?
O5 C19 C20 115.1(4) . . ?
C18 C19 C20 120.2(4) . . ?
C19 C18 H18 120.6 . . ?
C19 C18 C17 118.8(4) . . ?
C17 C18 H18 120.6 . . ?
C18 C17 H17 118.7 . . ?
C16 C17 C18 122.5(4) . . ?
C16 C17 H17 118.7 . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 C21 118.0(4) . . ?
C21 C16 C15 123.1(4) . . ?
C16 C15 H15 116.0 . . ?
C14 C15 C16 128.0(4) . . ?
C14 C15 H15 116.0 . . ?
C15 C14 H14 117.2 . . ?
C15 C14 C11 125.5(4) . . ?
C11 C14 H14 117.2 . . ?
C12 C11 C14 119.7(4) . . ?
C12 C11 C10 116.2(4) . . ?
C10 C11 C14 124.1(4) . . ?
C9 C10 C11 120.4(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C20 C19 114.3(4) . . ?
O4 C20 C21 125.7(4) . . ?
C21 C20 C19 120.0(4) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
N1 C13 C12 121.1(4) . . ?
N1 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C7 C2 C1 120.7(5) . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 C7 118.5(4) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.5(4) . . ?
C6 C7 H7 119.7 . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.7(4) . . ?
C5 C6 H6 119.6 . . ?
C6 C5 S1 120.6(3) . . ?
C6 C5 C4 119.3(4) . . ?
C4 C5 S1 120.0(4) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?

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
S1 C5 C4 C3 178.6(3) . . . . ?
O4 C20 C21 C16 179.8(4) . . . . ?
O3 S1 C5 C6 29.7(4) . . . . ?
O3 S1 C5 C4 -149.2(4) . . . . ?
O1 S1 C5 C6 149.4(4) . . . . ?
O1 S1 C5 C4 -29.5(4) . . . . ?
O2 S1 C5 C6 -90.4(4) . . . . ?
O2 S1 C5 C4 90.7(4) . . . . ?
O5 C19 C18 C17 179.9(4) . . . . ?
O5 C19 C20 O4 0.3(6) . . . . ?
O5 C19 C20 C21 -179.8(4) . . . . ?
C9 N1 C13 C12 -0.3(6) . . . . ?
N1 C9 C10 C11 0.3(7) . . . . ?
C12 C11 C10 C9 -0.3(6) . . . . ?
C23 O5 C19 C18 0.5(8) . . . . ?
C23 O5 C19 C20 -180.0(5) . . . . ?
C19 C18 C17 C16 -0.3(8) . . . . ?
C19 C20 C21 C16 -0.1(6) . . . . ?
C18 C19 C20 O4 179.9(5) . . . . ?
C18 C19 C20 C21 -0.2(7) . . . . ?
C18 C17 C16 C15 180.0(5) . . . . ?
C18 C17 C16 C21 0.0(8) . . . . ?
C17 C16 C15 C14 179.8(5) . . . . ?
C17 C16 C21 C20 0.2(7) . . . . ?
C16 C15 C14 C11 179.9(4) . . . . ?
C15 C16 C21 C20 -179.8(4) . . . . ?
C15 C14 C11 C12 -179.8(5) . . . . ?
C15 C14 C11 C10 0.3(7) . . . . ?
C14 C11 C10 C9 179.6(4) . . . . ?
C11 C12 C13 N1 0.3(7) . . . . ?
C10 C9 N1 C8 -179.8(4) . . . . ?
C10 C9 N1 C13 -0.1(7) . . . . ?
C8 N1 C13 C12 179.4(4) . . . . ?
C20 C19 C18 C17 0.4(8) . . . . ?
C22 O4 C20 C19 -180.0(4) . . . . ?
C22 O4 C20 C21 0.1(6) . . . . ?
C21 C16 C15 C14 -0.3(8) . . . . ?
C13 C12 C11 C14 -180.0(4) . . . . ?
C13 C12 C11 C10 -0.1(6) . . . . ?
C1 C2 C7 C6 178.4(4) . . . . ?
C1 C2 C3 C4 -178.0(5) . . . . ?
C2 C7 C6 C5 -0.4(7) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C7 C2 C3 C4 0.5(7) . . . . ?
C7 C6 C5 S1 -178.2(3) . . . . ?
C7 C6 C5 C4 0.7(6) . . . . ?
C6 C5 C4 C3 -0.4(6) . . . . ?
C3 C2 C7 C6 -0.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
