# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_20221104-pym-wq-201101_auto
_database_code_depnum_ccdc_archive 'CCDC 2219892'
loop_
_audit_author_name
_audit_author_address
'Cui feihu'
;College of Chemistry and Chemical Engineering, Xiamen University
China
;
_audit_update_record             
;
2022-11-15 deposited with the CCDC.	2023-03-06 downloaded from the CCDC.
;
_audit_creation_date             2022-11-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H19 N O3 S2'
_chemical_formula_sum            'C16 H19 N O3 S2'
_chemical_formula_weight         337.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N  O S'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6432(2)
_cell_length_b                   16.4149(2)
_cell_length_c                   9.6857(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.866(2)
_cell_angle_gamma                90
_cell_volume                     1692.87(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18311
_cell_measurement_temperature    294.5(3)
_cell_measurement_theta_max      75.5050
_cell_measurement_theta_min      2.7430
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.424
_diffrn_reflns_theta_min         4.152
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.5(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -25.00   0.50    0.50    --  -42.99 149.00-160.00  156
  2  ω   -116.00 -57.00   0.50    0.50    --  -42.99-149.00 152.00  118
  3  ω    -85.00 -11.00   0.50    0.50    --  -42.99 123.00  36.00  148
  4  ω     33.00  96.00   0.50    0.50    --   42.99-123.00 -44.00  126
  5  ω     49.00  94.00   0.50    0.50    --   42.99-149.00 152.00   90
  6  ω   -120.00 -81.00   0.50    1.00    --  -90.25-123.00 -44.00   78
  7  ω    -67.00 -42.00   0.50    1.00    --  -90.25 123.00  36.00   50
  8  ω    -64.00 -39.00   0.50    1.00    --  -90.25 149.00-160.00   50
  9  ω     99.00 124.00   0.50    1.00    --  109.26 149.00-160.00   50
 10  ω     71.00 110.00   0.50    1.00    --  109.26-123.00 -44.00   78
 11  ω     83.00 125.00   0.50    1.00    --  109.26-149.00 152.00   84
 12  ω     97.00 142.00   0.50    1.00    --  109.26 123.00  36.00   90
 13  ω    -42.00 -16.00   0.50    0.50    --  -42.99 125.00   0.00   52
 14  ω    -26.00  38.00   0.50    0.50    --  -42.99  19.00   0.00  128
 15  ω    -26.00  21.00   0.50    0.50    --  -42.99  19.00 -60.00   94
 16  ω    -27.00  36.00   0.50    0.50    --  -42.99  19.00  60.00  126
 17  ω    -36.00  16.00   0.50    0.50    --   42.99 -19.00-150.00  104
 18  ω     36.00  93.00   0.50    0.50    --   42.99-125.00-120.00  114
 19  ω    -51.00 -20.00   0.50    1.00    --  -90.25  45.00 -30.00   62
 20  ω    -81.00 -42.00   0.50    1.00    --  -90.25 -15.00 150.00   78
 21  ω   -165.00 -93.00   0.50    1.00    --  -90.25 -15.00 150.00  144
 22  ω   -162.00 -69.00   0.50    1.00    --  -90.25 -54.00  12.18  186
 23  ω   -127.00-102.00   0.50    1.00    --  -90.25-149.00 152.00   50
 24  ω    -45.00 -17.00   0.50    1.00    --  -90.25  45.00 150.00   56
 25  ω     72.00 103.00   0.50    1.00    --  109.26-125.00-180.00   62
 26  ω     96.00 123.00   0.50    1.00    --  109.26 125.00-180.00   54
 27  ω     43.00  69.00   0.50    1.00    --  109.26-125.00-180.00   52
 28  ω     38.00  70.00   0.50    1.00    --  109.26 -61.00 -60.00   64
 29  ω     49.00  75.00   0.50    1.00    --  109.26 -94.00   0.00   52
 30  ω     46.00  71.00   0.50    1.00    --  109.26 -61.00   0.00   50
 31  ω     36.00  70.00   0.50    1.00    --  109.26 -61.00 150.00   68
 32  ω     32.00 177.00   0.50    1.00    --  109.26   0.00  30.00  290
 33  ω    137.00 163.00   0.50    1.00    --  109.26 125.00   0.00   52
 34  ω     96.00 121.00   0.50    1.00    --  109.26 125.00   0.00   50
 35  ω     35.00  96.00   0.50    1.00    --  109.26 -77.00-150.00  122
 36  ω     36.00  71.00   0.50    1.00    --  109.26 -61.00 -90.00   70
 37  ω     80.00 105.00   0.50    1.00    --  109.26 -94.00   0.00   50
 38  ω     78.00 106.00   0.50    1.00    --  109.26 -99.00 156.87   56
 39  ω     35.00  71.00   0.50    1.00    --  109.26 -61.00 -30.00   72
 40  ω     35.00  60.00   0.50    1.00    --  109.26 -61.00-180.00   50
 41  ω    130.00 173.00   0.50    1.00    --  109.26 125.00-180.00   86
 42  ω     37.00  63.00   0.50    1.00    --  109.26-125.00 -60.00   52
 43  ω     80.00 105.00   0.50    1.00    --  109.26 -94.00 -30.00   50
 44  ω     70.00 105.00   0.50    1.00    --  109.26 -77.00 150.00   70
 45  ω     85.00 111.00   0.50    1.00    --  109.26-125.00   0.00   52
 46  ω     48.00  79.00   0.50    1.00    --  109.26-125.00   0.00   62
 47  ω     90.00 173.00   0.50    1.00    --  109.26  30.00  90.00  166
 48  ω    125.00 173.00   0.50    1.00    --  109.26  45.00-180.00   96
 49  ω     95.00 121.00   0.50    1.00    --  109.26-137.00 158.02   52
 50  ω     42.00  86.00   0.50    1.00    --  109.26-137.00 158.02   88
 51  ω     35.00  64.00   0.50    1.00    --  109.26 -77.00 150.00   58
 52  ω     36.00 110.00   0.50    1.00    --  109.26-121.00 -74.30  148
 53  ω     35.00  71.00   0.50    1.00    --  109.26 -61.00  90.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0096550000
_diffrn_orient_matrix_UB_12      0.0932337000
_diffrn_orient_matrix_UB_13      0.0096401000
_diffrn_orient_matrix_UB_21      -0.1441874000
_diffrn_orient_matrix_UB_22      -0.0066447000
_diffrn_orient_matrix_UB_23      -0.0634610000
_diffrn_orient_matrix_UB_31      0.0069430000
_diffrn_orient_matrix_UB_32      -0.0081693000
_diffrn_orient_matrix_UB_33      0.1616963000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3274
_reflns_number_total             3473
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3473
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      0.911
_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)+(0.1267P)²+1.1765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1736
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B), C10(H10A,H10B), C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C2(H2), C4(H4), C3(H3)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_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 0.64539(5) 0.53179(3) 0.44638(6) 0.0418(2) Uani 1 1 d . . . . .
S2 S 0.89499(6) 0.62316(4) 0.56411(9) 0.0603(2) Uani 1 1 d . . . . .
O2 O 0.8355(2) 0.33014(11) 0.4886(2) 0.0610(5) Uani 1 1 d . . . . .
O3 O 0.6070(2) 0.38552(13) 0.2155(2) 0.0685(6) Uani 1 1 d . . . . .
N1 N 0.68081(19) 0.67497(11) 0.5664(2) 0.0442(4) Uani 1 1 d . . . . .
O1 O 0.7502(3) 0.38479(16) 0.6335(3) 0.0915(9) Uani 1 1 d . . . . .
C6 C 0.7346(2) 0.47369(12) 0.1450(2) 0.0380(5) Uani 1 1 d . . . . .
C7 C 0.6919(2) 0.43485(13) 0.2547(2) 0.0403(5) Uani 1 1 d . . . . .
C12 C 0.7439(2) 0.61676(12) 0.5324(2) 0.0384(5) Uani 1 1 d . . . . .
C8 C 0.7525(2) 0.46020(12) 0.4206(2) 0.0371(4) Uani 1 1 d . . . . .
H8 H 0.831979 0.487973 0.439727 0.045 Uiso 1 1 calc R U . . .
C1 C 0.8482(2) 0.51471(15) 0.1889(3) 0.0466(5) Uani 1 1 d . . . . .
H1 H 0.899555 0.520739 0.290886 0.056 Uiso 1 1 calc R U . . .
C9 C 0.7778(2) 0.38856(14) 0.5284(3) 0.0443(5) Uani 1 1 d . . . . .
C5 C 0.6583(3) 0.46606(16) -0.0086(3) 0.0504(6) Uani 1 1 d . . . . .
H5 H 0.581878 0.438915 -0.039350 0.060 Uiso 1 1 calc R U . . .
C13 C 0.5480(3) 0.67143(16) 0.5426(4) 0.0564(6) Uani 1 1 d . . . . .
H13A H 0.530959 0.623559 0.589932 0.068 Uiso 1 1 calc R U . . .
H13B H 0.493425 0.671018 0.435829 0.068 Uiso 1 1 calc R U . . .
C2 C 0.8849(3) 0.5466(2) 0.0808(3) 0.0599(7) Uani 1 1 d . . . . .
H2 H 0.961491 0.573502 0.110508 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6960(3) 0.4986(2) -0.1147(3) 0.0630(7) Uani 1 1 d . . . . .
H4 H 0.644828 0.493386 -0.216864 0.076 Uiso 1 1 calc R U . . .
C16 C 0.7391(3) 0.75350(16) 0.6339(4) 0.0640(8) Uani 1 1 d . . . . .
H16A H 0.780870 0.778310 0.575730 0.077 Uiso 1 1 calc R U . . .
H16B H 0.799774 0.745991 0.737039 0.077 Uiso 1 1 calc R U . . .
C3 C 0.8090(3) 0.5389(2) -0.0699(3) 0.0651(8) Uani 1 1 d . . . . .
H3 H 0.834038 0.560871 -0.141920 0.078 Uiso 1 1 calc R U . . .
C10 C 0.8716(4) 0.25836(19) 0.5869(3) 0.0680(8) Uani 1 1 d . . . . .
H10A H 0.940854 0.271629 0.681632 0.082 Uiso 1 1 calc R U . . .
H10B H 0.801379 0.240028 0.608482 0.082 Uiso 1 1 calc R U . . .
C11 C 0.9090(4) 0.19449(19) 0.5085(4) 0.0751(9) Uani 1 1 d . . . . .
H11A H 0.839040 0.180493 0.416706 0.113 Uiso 1 1 calc R U . . .
H11B H 0.935609 0.147249 0.572083 0.113 Uiso 1 1 calc R U . . .
H11C H 0.977060 0.213732 0.485354 0.113 Uiso 1 1 calc R U . . .
C14 C 0.5311(5) 0.7490(2) 0.6178(6) 0.0934(14) Uani 1 1 d . . . . .
H14A H 0.450170 0.773364 0.558339 0.112 Uiso 1 1 calc R U . . .
H14B H 0.534828 0.736897 0.717546 0.112 Uiso 1 1 calc R U . . .
C15 C 0.6315(4) 0.8045(2) 0.6288(6) 0.0928(13) Uani 1 1 d . . . . .
H15A H 0.655954 0.837282 0.719525 0.111 Uiso 1 1 calc R U . . .
H15B H 0.604263 0.840522 0.542108 0.111 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 C12 1.784(2) . ?
S1 C8 1.803(2) . ?
S2 C12 1.662(2) . ?
O2 C9 1.315(3) . ?
O2 C10 1.465(3) . ?
O3 C7 1.213(3) . ?
N1 C12 1.325(3) . ?
N1 C13 1.470(3) . ?
N1 C16 1.480(3) . ?
O1 C9 1.187(3) . ?
C6 C7 1.487(3) . ?
C6 C1 1.388(3) . ?
C6 C5 1.396(3) . ?
C7 C8 1.528(3) . ?
C8 H8 0.9800 . ?
C8 C9 1.520(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.378(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.518(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.491(5) . ?
C3 H3 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.460(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.452(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?

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
C12 S1 C8 102.96(10) . . ?
C9 O2 C10 116.3(2) . . ?
C12 N1 C13 125.9(2) . . ?
C12 N1 C16 122.4(2) . . ?
C13 N1 C16 111.7(2) . . ?
C1 C6 C7 122.8(2) . . ?
C1 C6 C5 119.1(2) . . ?
C5 C6 C7 118.1(2) . . ?
O3 C7 C6 121.8(2) . . ?
O3 C7 C8 118.8(2) . . ?
C6 C7 C8 119.28(18) . . ?
S2 C12 S1 124.62(13) . . ?
N1 C12 S1 111.30(17) . . ?
N1 C12 S2 124.08(17) . . ?
S1 C8 H8 108.9 . . ?
C7 C8 S1 105.79(15) . . ?
C7 C8 H8 108.9 . . ?
C9 C8 S1 111.25(15) . . ?
C9 C8 C7 112.97(18) . . ?
C9 C8 H8 108.9 . . ?
C6 C1 H1 120.0 . . ?
C2 C1 C6 120.0(2) . . ?
C2 C1 H1 120.0 . . ?
O2 C9 C8 110.09(19) . . ?
O1 C9 O2 124.1(2) . . ?
O1 C9 C8 125.8(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
N1 C13 H13A 111.2 . . ?
N1 C13 H13B 111.2 . . ?
N1 C13 C14 102.9(3) . . ?
H13A C13 H13B 109.1 . . ?
C14 C13 H13A 111.2 . . ?
C14 C13 H13B 111.2 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.9 . . ?
N1 C16 H16A 110.9 . . ?
N1 C16 H16B 110.9 . . ?
N1 C16 C15 104.2(2) . . ?
H16A C16 H16B 108.9 . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
O2 C10 H10A 110.1 . . ?
O2 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 O2 107.9(2) . . ?
C11 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C15 C14 C13 107.7(3) . . ?
C15 C14 H14A 110.2 . . ?
C15 C14 H14B 110.2 . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
C14 C15 C16 106.9(3) . . ?
C14 C15 H15A 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?

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 C8 C9 O2 167.77(18) . . . . ?
S1 C8 C9 O1 -12.1(4) . . . . ?
O3 C7 C8 S1 -78.1(3) . . . . ?
O3 C7 C8 C9 43.8(3) . . . . ?
N1 C13 C14 C15 20.5(4) . . . . ?
N1 C16 C15 C14 21.6(5) . . . . ?
C6 C7 C8 S1 99.4(2) . . . . ?
C6 C7 C8 C9 -138.7(2) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
C6 C5 C4 C3 0.0(5) . . . . ?
C7 C6 C1 C2 177.3(2) . . . . ?
C7 C6 C5 C4 -177.8(2) . . . . ?
C7 C8 C9 O2 49.0(3) . . . . ?
C7 C8 C9 O1 -130.9(3) . . . . ?
C12 S1 C8 C7 -128.14(14) . . . . ?
C12 S1 C8 C9 108.83(17) . . . . ?
C12 N1 C13 C14 173.6(3) . . . . ?
C12 N1 C16 C15 170.9(3) . . . . ?
C8 S1 C12 S2 3.70(17) . . . . ?
C8 S1 C12 N1 -177.12(16) . . . . ?
C1 C6 C7 O3 -164.4(3) . . . . ?
C1 C6 C7 C8 18.3(3) . . . . ?
C1 C6 C5 C4 0.3(4) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C9 O2 C10 C11 168.2(3) . . . . ?
C5 C6 C7 O3 13.6(4) . . . . ?
C5 C6 C7 C8 -163.7(2) . . . . ?
C5 C6 C1 C2 -0.7(4) . . . . ?
C5 C4 C3 C2 0.1(5) . . . . ?
C13 N1 C12 S1 1.8(3) . . . . ?
C13 N1 C12 S2 -179.0(2) . . . . ?
C13 N1 C16 C15 -8.8(4) . . . . ?
C13 C14 C15 C16 -26.7(5) . . . . ?
C16 N1 C12 S1 -177.8(2) . . . . ?
C16 N1 C12 S2 1.4(3) . . . . ?
C16 N1 C13 C14 -6.8(3) . . . . ?
C10 O2 C9 O1 -2.9(5) . . . . ?
C10 O2 C9 C8 177.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.301
_oxdiff_exptl_absorpt_empirical_full_min 0.456
