# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_220113-1
_database_code_depnum_ccdc_archive 'CCDC 2209195'
loop_
_audit_author_name
_audit_author_address
'Xiao-Tong Lin'
;School of Chemistry and Chemical Engineering, Guangzhou University
China
;
_audit_update_record             
;
2022-09-24 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_audit_creation_date             2022-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H24 N2 O4 S'
_chemical_formula_sum            'C26 H24 N2 O4 S'
_chemical_formula_weight         460.53
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   9.4115(7)
_cell_length_b                   17.4920(18)
_cell_length_c                   13.8909(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.077(7)
_cell_angle_gamma                90
_cell_volume                     2281.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3085
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      27.4260
_cell_measurement_theta_min      2.3250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11730
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.646
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  28.00   1.00    5.00    --  -11.35 -99.00 -90.00   29
  2  ω    -61.00  36.00   1.00    5.00    --   11.90 -37.00  30.00   97
  3  ω    -17.00  53.00   1.00    5.00    --   11.90 -19.00  60.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0320845000
_diffrn_orient_matrix_UB_12      -0.0224478000
_diffrn_orient_matrix_UB_13      -0.0350795000
_diffrn_orient_matrix_UB_21      -0.0349843000
_diffrn_orient_matrix_UB_22      -0.0329196000
_diffrn_orient_matrix_UB_23      0.0164444000
_diffrn_orient_matrix_UB_31      -0.0588177000
_diffrn_orient_matrix_UB_32      0.0073190000
_diffrn_orient_matrix_UB_33      -0.0334988000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3493
_reflns_number_total             5383
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.873
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.428
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         5383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1763
_refine_ls_R_factor_gt           0.1315
_refine_ls_restrained_S_all      1.428
_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)+(0.0838P)²+4.6786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2928
_refine_ls_wR_factor_ref         0.3166
_refine_special_details          ?
_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 Ternary CH refined with riding coordinates:
 C00G(H00G)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00E(H00E), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U)
2.c Idealised Me refined as rotating group:
 C00V(H00B,H00C,H00D), C00W(H00F,H00P,H00Q), C00X(H00V,H00W,H00X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S001 S 0.24819(15) 0.60637(8) 0.80244(10) 0.0348(4) Uiso 1 1 d . . . . .
O002 O 0.2849(4) 0.7645(2) 0.6345(3) 0.0416(10) Uiso 1 1 d . . . . .
O003 O 0.1655(4) 0.6755(2) 0.8049(3) 0.0406(10) Uiso 1 1 d . . . . .
O004 O 0.0659(4) 0.7979(2) 0.6685(3) 0.0433(10) Uiso 1 1 d . . . . .
O005 O 0.2100(5) 0.5418(3) 0.8568(3) 0.0499(11) Uiso 1 1 d . . . . .
N006 N 0.2216(4) 0.5678(2) 0.5262(3) 0.0293(9) Uiso 1 1 d . . . . .
N007 N 0.3256(5) 0.5157(3) 0.6602(3) 0.0326(10) Uiso 1 1 d . . . . .
C008 C 0.1589(5) 0.7512(3) 0.6328(4) 0.0288(11) Uiso 1 1 d . . . . .
C009 C -0.0677(5) 0.6729(3) 0.5862(3) 0.0276(11) Uiso 1 1 d . . . . .
C00A C -0.1288(5) 0.6236(3) 0.6502(4) 0.0305(11) Uiso 1 1 d . . . . .
H00A H -0.071241 0.594490 0.693263 0.037 Uiso 1 1 calc R U . . .
C00B C 0.2483(5) 0.5795(3) 0.6818(4) 0.0309(11) Uiso 1 1 d . . . . .
C00C C 0.1833(5) 0.6130(3) 0.6003(4) 0.0294(11) Uiso 1 1 d . . . . .
C00D C 0.1829(6) 0.5764(3) 0.4250(4) 0.0310(11) Uiso 1 1 d . . . . .
C00E C 0.3064(6) 0.5111(3) 0.5657(4) 0.0333(12) Uiso 1 1 d . . . . .
H00E H 0.346531 0.473112 0.529550 0.040 Uiso 1 1 calc R U . . .
C00F C 0.4286(6) 0.6275(3) 0.8380(4) 0.0335(12) Uiso 1 1 d . . . . .
C00G C 0.0931(5) 0.6834(3) 0.5790(4) 0.0299(11) Uiso 1 1 d . . . . .
H00G H 0.103760 0.694505 0.510754 0.036 Uiso 1 1 calc R U . . .
C00H C 0.4831(6) 0.6961(3) 0.8114(4) 0.0360(12) Uiso 1 1 d . . . . .
H00H H 0.425824 0.730823 0.775958 0.043 Uiso 1 1 calc R U . . .
C00I C 0.0420(6) 0.5726(3) 0.3912(4) 0.0335(12) Uiso 1 1 d . . . . .
H00I H -0.029033 0.567024 0.433880 0.040 Uiso 1 1 calc R U . . .
C00J C 0.0073(6) 0.5772(3) 0.2927(4) 0.0374(13) Uiso 1 1 d . . . . .
H00J H -0.087931 0.575245 0.269814 0.045 Uiso 1 1 calc R U . . .
C00K C -0.2747(6) 0.6180(3) 0.6494(4) 0.0339(12) Uiso 1 1 d . . . . .
H00K H -0.314972 0.584767 0.692067 0.041 Uiso 1 1 calc R U . . .
C00L C -0.3618(6) 0.6605(3) 0.5866(4) 0.0374(13) Uiso 1 1 d . . . . .
H00L H -0.460306 0.656560 0.587209 0.045 Uiso 1 1 calc R U . . .
C00M C -0.1555(6) 0.7147(3) 0.5230(4) 0.0363(12) Uiso 1 1 d . . . . .
H00M H -0.115768 0.747501 0.479546 0.044 Uiso 1 1 calc R U . . .
C00N C 0.6234(6) 0.7135(4) 0.8373(4) 0.0400(13) Uiso 1 1 d . . . . .
H00N H 0.660011 0.760211 0.818725 0.048 Uiso 1 1 calc R U . . .
C00O C -0.3021(6) 0.7090(4) 0.5229(4) 0.0415(14) Uiso 1 1 d . . . . .
H00O H -0.360087 0.737898 0.479877 0.050 Uiso 1 1 calc R U . . .
C00P C 0.7107(6) 0.6632(4) 0.8903(4) 0.0414(14) Uiso 1 1 d . . . . .
C00Q C 0.1111(7) 0.5848(4) 0.2277(4) 0.0427(14) Uiso 1 1 d . . . . .
C00R C 0.2879(7) 0.5838(4) 0.3614(4) 0.0460(15) Uiso 1 1 d . . . . .
H00R H 0.382943 0.586054 0.384646 0.055 Uiso 1 1 calc R U . . .
C00S C 0.5111(7) 0.5762(4) 0.8930(5) 0.0508(16) Uiso 1 1 d . . . . .
H00S H 0.473151 0.530131 0.912784 0.061 Uiso 1 1 calc R U . . .
C00T C 0.2524(7) 0.5878(4) 0.2626(5) 0.0522(16) Uiso 1 1 d . . . . .
H00T H 0.323748 0.592542 0.219931 0.063 Uiso 1 1 calc R U . . .
C00U C 0.6543(7) 0.5955(4) 0.9183(5) 0.0543(17) Uiso 1 1 d . . . . .
H00U H 0.711596 0.561384 0.954894 0.065 Uiso 1 1 calc R U . . .
C00V C 0.8649(7) 0.6824(4) 0.9138(5) 0.0580(18) Uiso 1 1 d . . . . .
H00B H 0.899853 0.711708 0.862048 0.087 Uiso 1 1 calc R U . . .
H00C H 0.919099 0.636099 0.922155 0.087 Uiso 1 1 calc R U . . .
H00D H 0.874321 0.711772 0.972347 0.087 Uiso 1 1 calc R U . . .
C00W C 0.0708(8) 0.5913(4) 0.1219(5) 0.0604(19) Uiso 1 1 d . . . . .
H00F H 0.018488 0.546629 0.100338 0.091 Uiso 1 1 calc R U . . .
H00P H 0.155344 0.595614 0.087504 0.091 Uiso 1 1 calc R U . . .
H00Q H 0.012587 0.635848 0.109981 0.091 Uiso 1 1 calc R U . . .
C00X C 0.1258(9) 0.8643(5) 0.7197(6) 0.070(2) Uiso 1 1 d . . . . .
H00V H 0.170376 0.897013 0.675248 0.105 Uiso 1 1 calc R U . . .
H00W H 0.195239 0.847911 0.769349 0.105 Uiso 1 1 calc R U . . .
H00X H 0.051175 0.891823 0.748273 0.105 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
S001 O003 1.440(4) . ?
S001 O005 1.419(5) . ?
S001 C00B 1.740(5) . ?
S001 C00F 1.773(6) . ?
O002 C008 1.207(6) . ?
O004 C008 1.319(6) . ?
O004 C00X 1.455(9) . ?
N006 C00C 1.366(6) . ?
N006 C00D 1.434(6) . ?
N006 C00E 1.364(7) . ?
N007 C00B 1.377(7) . ?
N007 C00E 1.314(6) . ?
C008 C00G 1.511(7) . ?
C009 C00A 1.393(7) . ?
C009 C00G 1.534(7) . ?
C009 C00M 1.373(7) . ?
C00A H00A 0.9300 . ?
C00A C00K 1.376(7) . ?
C00B C00C 1.379(7) . ?
C00C C00G 1.513(7) . ?
C00D C00I 1.377(7) . ?
C00D C00R 1.377(8) . ?
C00E H00E 0.9300 . ?
C00F C00H 1.365(8) . ?
C00F C00S 1.382(8) . ?
C00G H00G 0.9800 . ?
C00H H00H 0.9300 . ?
C00H C00N 1.377(8) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.386(7) . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.383(8) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.373(8) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.375(8) . ?
C00M H00M 0.9300 . ?
C00M C00O 1.383(8) . ?
C00N H00N 0.9300 . ?
C00N C00P 1.381(8) . ?
C00O H00O 0.9300 . ?
C00P C00U 1.366(9) . ?
C00P C00V 1.503(9) . ?
C00Q C00T 1.383(9) . ?
C00Q C00W 1.496(9) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.392(9) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.410(9) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00B 0.9600 . ?
C00V H00C 0.9600 . ?
C00V H00D 0.9600 . ?
C00W H00F 0.9600 . ?
C00W H00P 0.9600 . ?
C00W H00Q 0.9600 . ?
C00X H00V 0.9600 . ?
C00X H00W 0.9600 . ?
C00X H00X 0.9600 . ?

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
O003 S001 C00B 106.6(2) . . ?
O003 S001 C00F 109.1(3) . . ?
O005 S001 O003 119.9(3) . . ?
O005 S001 C00B 108.4(3) . . ?
O005 S001 C00F 107.0(3) . . ?
C00B S001 C00F 104.9(3) . . ?
C008 O004 C00X 115.7(5) . . ?
C00C N006 C00D 128.1(4) . . ?
C00E N006 C00C 107.2(4) . . ?
C00E N006 C00D 124.8(4) . . ?
C00E N007 C00B 103.3(4) . . ?
O002 C008 O004 123.4(5) . . ?
O002 C008 C00G 121.9(5) . . ?
O004 C008 C00G 114.3(4) . . ?
C00A C009 C00G 124.7(4) . . ?
C00M C009 C00A 118.7(5) . . ?
C00M C009 C00G 116.5(5) . . ?
C009 C00A H00A 120.1 . . ?
C00K C00A C009 119.8(5) . . ?
C00K C00A H00A 120.1 . . ?
N007 C00B S001 117.7(4) . . ?
N007 C00B C00C 112.1(4) . . ?
C00C C00B S001 130.2(4) . . ?
N006 C00C C00B 104.4(4) . . ?
N006 C00C C00G 119.8(4) . . ?
C00B C00C C00G 135.8(5) . . ?
C00I C00D N006 120.1(5) . . ?
C00R C00D N006 119.7(5) . . ?
C00R C00D C00I 120.2(5) . . ?
N006 C00E H00E 123.4 . . ?
N007 C00E N006 113.1(5) . . ?
N007 C00E H00E 123.4 . . ?
C00H C00F S001 118.6(4) . . ?
C00H C00F C00S 120.9(5) . . ?
C00S C00F S001 120.5(5) . . ?
C008 C00G C009 115.7(4) . . ?
C008 C00G C00C 109.7(4) . . ?
C008 C00G H00G 104.8 . . ?
C009 C00G H00G 104.8 . . ?
C00C C00G C009 115.6(4) . . ?
C00C C00G H00G 104.8 . . ?
C00F C00H H00H 120.1 . . ?
C00F C00H C00N 119.7(5) . . ?
C00N C00H H00H 120.1 . . ?
C00D C00I H00I 120.4 . . ?
C00J C00I C00D 119.2(5) . . ?
C00J C00I H00I 120.4 . . ?
C00I C00J H00J 119.3 . . ?
C00I C00J C00Q 121.5(5) . . ?
C00Q C00J H00J 119.3 . . ?
C00A C00K H00K 119.4 . . ?
C00L C00K C00A 121.2(5) . . ?
C00L C00K H00K 119.4 . . ?
C00K C00L H00L 120.3 . . ?
C00O C00L C00K 119.3(5) . . ?
C00O C00L H00L 120.3 . . ?
C009 C00M H00M 119.4 . . ?
C009 C00M C00O 121.1(5) . . ?
C00O C00M H00M 119.4 . . ?
C00H C00N H00N 119.3 . . ?
C00P C00N C00H 121.4(6) . . ?
C00P C00N H00N 119.3 . . ?
C00L C00O C00M 119.9(6) . . ?
C00L C00O H00O 120.1 . . ?
C00M C00O H00O 120.1 . . ?
C00N C00P C00V 120.1(6) . . ?
C00U C00P C00N 118.4(6) . . ?
C00U C00P C00V 121.4(6) . . ?
C00J C00Q C00W 120.4(6) . . ?
C00T C00Q C00J 118.7(6) . . ?
C00T C00Q C00W 120.8(6) . . ?
C00D C00R H00R 119.8 . . ?
C00D C00R C00T 120.3(6) . . ?
C00T C00R H00R 119.8 . . ?
C00F C00S H00S 120.9 . . ?
C00F C00S C00U 118.1(6) . . ?
C00U C00S H00S 120.9 . . ?
C00Q C00T C00R 120.1(6) . . ?
C00Q C00T H00T 120.0 . . ?
C00R C00T H00T 120.0 . . ?
C00P C00U C00S 121.4(7) . . ?
C00P C00U H00U 119.3 . . ?
C00S C00U H00U 119.3 . . ?
C00P C00V H00B 109.5 . . ?
C00P C00V H00C 109.5 . . ?
C00P C00V H00D 109.5 . . ?
H00B C00V H00C 109.5 . . ?
H00B C00V H00D 109.5 . . ?
H00C C00V H00D 109.5 . . ?
C00Q C00W H00F 109.5 . . ?
C00Q C00W H00P 109.5 . . ?
C00Q C00W H00Q 109.5 . . ?
H00F C00W H00P 109.5 . . ?
H00F C00W H00Q 109.5 . . ?
H00P C00W H00Q 109.5 . . ?
O004 C00X H00V 109.5 . . ?
O004 C00X H00W 109.5 . . ?
O004 C00X H00X 109.5 . . ?
H00V C00X H00W 109.5 . . ?
H00V C00X H00X 109.5 . . ?
H00W C00X H00X 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
S001 C00B C00C N006 179.3(4) . . . . ?
S001 C00B C00C C00G 2.0(10) . . . . ?
S001 C00F C00H C00N -179.4(4) . . . . ?
S001 C00F C00S C00U 179.3(5) . . . . ?
O002 C008 C00G C009 178.3(5) . . . . ?
O002 C008 C00G C00C 45.3(7) . . . . ?
O003 S001 C00B N007 177.7(4) . . . . ?
O003 S001 C00B C00C -1.3(6) . . . . ?
O003 S001 C00F C00H -35.7(5) . . . . ?
O003 S001 C00F C00S 143.0(5) . . . . ?
O004 C008 C00G C009 -8.3(6) . . . . ?
O004 C008 C00G C00C -141.3(5) . . . . ?
O005 S001 C00B N007 -51.9(5) . . . . ?
O005 S001 C00B C00C 129.1(5) . . . . ?
O005 S001 C00F C00H -166.8(4) . . . . ?
O005 S001 C00F C00S 12.0(6) . . . . ?
N006 C00C C00G C008 -131.2(5) . . . . ?
N006 C00C C00G C009 95.8(6) . . . . ?
N006 C00D C00I C00J -176.9(5) . . . . ?
N006 C00D C00R C00T 176.4(5) . . . . ?
N007 C00B C00C N006 0.3(6) . . . . ?
N007 C00B C00C C00G -177.1(6) . . . . ?
C009 C00A C00K C00L -0.2(8) . . . . ?
C009 C00M C00O C00L -0.3(9) . . . . ?
C00A C009 C00G C008 -97.6(6) . . . . ?
C00A C009 C00G C00C 32.6(7) . . . . ?
C00A C009 C00M C00O 0.7(8) . . . . ?
C00A C00K C00L C00O 0.6(8) . . . . ?
C00B S001 C00F C00H 78.2(5) . . . . ?
C00B S001 C00F C00S -103.0(5) . . . . ?
C00B N007 C00E N006 -0.2(6) . . . . ?
C00B C00C C00G C008 45.9(8) . . . . ?
C00B C00C C00G C009 -87.1(7) . . . . ?
C00C N006 C00D C00I -61.7(7) . . . . ?
C00C N006 C00D C00R 122.1(6) . . . . ?
C00C N006 C00E N007 0.3(6) . . . . ?
C00D N006 C00C C00B 179.8(5) . . . . ?
C00D N006 C00C C00G -2.3(8) . . . . ?
C00D N006 C00E N007 -179.8(5) . . . . ?
C00D C00I C00J C00Q 0.7(9) . . . . ?
C00D C00R C00T C00Q 0.3(10) . . . . ?
C00E N006 C00C C00B -0.4(5) . . . . ?
C00E N006 C00C C00G 177.5(5) . . . . ?
C00E N006 C00D C00I 118.5(6) . . . . ?
C00E N006 C00D C00R -57.7(7) . . . . ?
C00E N007 C00B S001 -179.2(4) . . . . ?
C00E N007 C00B C00C -0.1(6) . . . . ?
C00F S001 C00B N007 62.1(5) . . . . ?
C00F S001 C00B C00C -116.9(5) . . . . ?
C00F C00H C00N C00P -0.3(9) . . . . ?
C00F C00S C00U C00P 0.5(10) . . . . ?
C00G C009 C00A C00K -179.1(5) . . . . ?
C00G C009 C00M C00O 179.4(5) . . . . ?
C00H C00F C00S C00U -2.0(9) . . . . ?
C00H C00N C00P C00U -1.1(9) . . . . ?
C00H C00N C00P C00V 177.4(6) . . . . ?
C00I C00D C00R C00T 0.3(9) . . . . ?
C00I C00J C00Q C00T -0.1(9) . . . . ?
C00I C00J C00Q C00W -178.7(6) . . . . ?
C00J C00Q C00T C00R -0.4(10) . . . . ?
C00K C00L C00O C00M -0.3(9) . . . . ?
C00M C009 C00A C00K -0.4(8) . . . . ?
C00M C009 C00G C008 83.7(6) . . . . ?
C00M C009 C00G C00C -146.1(5) . . . . ?
C00N C00P C00U C00S 1.0(10) . . . . ?
C00R C00D C00I C00J -0.7(8) . . . . ?
C00S C00F C00H C00N 1.9(8) . . . . ?
C00V C00P C00U C00S -177.5(6) . . . . ?
C00W C00Q C00T C00R 178.2(6) . . . . ?
C00X O004 C008 O002 -6.0(8) . . . . ?
C00X O004 C008 C00G -179.3(5) . . . . ?

_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 1.358
_oxdiff_exptl_absorpt_empirical_full_min 0.704
####################################################################### 
# 
# 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_220115-1
_database_code_depnum_ccdc_archive 'CCDC 2209196'
loop_
_audit_author_name
_audit_author_address
'Xiao-Tong Lin'
;School of Chemistry and Chemical Engineering, Guangzhou University
China
;
_audit_update_record             
;
2022-09-24 deposited with the CCDC.	2022-10-26 downloaded from the CCDC.
;
_audit_creation_date             2022-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 N2 O4 S2'
_chemical_formula_sum            'C18 H18 N2 O4 S2'
_chemical_formula_weight         390.46
_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 0.0181 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                   5.9384(2)
_cell_length_b                   19.6239(8)
_cell_length_c                   15.6970(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.037(4)
_cell_angle_gamma                90
_cell_volume                     1806.54(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2288
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      73.3880
_cell_measurement_theta_min      3.5940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6926
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.869
_diffrn_reflns_theta_min         3.634
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00 -18.00   1.00    1.50    --  -41.11  38.00   0.00   46
  2  ω   -115.00 -19.00   1.00    1.50    --  -41.11 -38.00  30.00   96
  3  ω      2.00  75.00   1.00    1.50    --   41.11 -99.00-180.00   73
  4  ω     66.00 110.00   1.00    2.00    --  107.58 -95.00-150.00   44
  5  ω     33.00 140.00   1.00    2.00    --  107.58 -77.00  60.00  107
  6  ω     82.00 110.00   1.00    2.00    --  107.58  45.00 120.00   28
  7  ω    151.00 176.00   1.00    2.00    --  107.58  45.00 120.00   25
  8  ω     95.00 149.00   1.00    2.00    --  107.58 125.00 150.00   54
  9  ω     94.00 170.00   1.00    2.00    --  107.58 125.00  60.00   76
 10  ω     78.00 173.00   1.00    2.00    --  107.58  61.00-150.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0668707000
_diffrn_orient_matrix_UB_12      -0.0754248000
_diffrn_orient_matrix_UB_13      0.0071362000
_diffrn_orient_matrix_UB_21      0.0643954000
_diffrn_orient_matrix_UB_22      -0.0139300000
_diffrn_orient_matrix_UB_23      -0.0897195000
_diffrn_orient_matrix_UB_31      0.2455583000
_diffrn_orient_matrix_UB_32      -0.0168624000
_diffrn_orient_matrix_UB_33      0.0422146000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2765
_reflns_number_total             3569
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.092
_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)+(0.1049P)²+3.9905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2106
_refine_ls_wR_factor_ref         0.2253
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C17(H17), C13(H13), C7(H7), C1(H1), C6(H6), C9(H9), C14(H14),
 C16(H16), C10(H10)
1.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S2 S 0.23677(19) 0.37281(5) 0.43395(7) 0.0233(3) Uani 1 1 d . . . . .
S1 S 0.33229(18) 0.46943(6) 0.79547(7) 0.0255(3) Uani 1 1 d . . . . .
O3 O 0.0247(6) 0.40855(17) 0.4108(2) 0.0326(8) Uani 1 1 d . . . . .
O2 O 0.0913(6) 0.46641(19) 0.7679(3) 0.0362(8) Uani 1 1 d . . . . .
O4 O 0.3881(7) 0.36455(18) 0.3716(2) 0.0355(8) Uani 1 1 d . . . . .
O1 O 0.4169(6) 0.5008(2) 0.8769(2) 0.0364(9) Uani 1 1 d . . . . .
N1 N 0.4675(6) 0.47590(19) 0.6392(2) 0.0227(8) Uani 1 1 d . . . . .
N2 N 0.6048(7) 0.3996(2) 0.5561(3) 0.0278(9) Uani 1 1 d . . . . .
C12 C 0.1811(7) 0.2911(2) 0.4724(3) 0.0220(9) Uani 1 1 d . . . . .
C3 C 0.3810(7) 0.4142(2) 0.5240(3) 0.0209(9) Uani 1 1 d . . . . .
C2 C 0.2925(7) 0.4606(2) 0.5743(3) 0.0235(9) Uani 1 1 d . . . . .
H2 H 0.145063 0.478010 0.566348 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4459(7) 0.3880(2) 0.7901(3) 0.0245(9) Uani 1 1 d . . . . .
C17 C 0.3328(7) 0.2383(2) 0.4649(3) 0.0245(9) Uani 1 1 d . . . . .
H17 H 0.461288 0.245620 0.439067 0.029 Uiso 1 1 calc R U . . .
C15 C 0.0970(8) 0.1626(2) 0.5350(3) 0.0290(10) Uani 1 1 d . . . . .
C13 C -0.0123(8) 0.2810(2) 0.5098(3) 0.0257(9) Uani 1 1 d . . . . .
H13 H -0.113885 0.316515 0.513709 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7677(8) 0.3130(3) 0.8174(3) 0.0309(11) Uani 1 1 d . . . . .
H7 H 0.915602 0.304282 0.844603 0.037 Uiso 1 1 calc R U . . .
C1 C 0.6518(8) 0.4369(3) 0.6255(3) 0.0283(10) Uani 1 1 d . . . . .
H1 H 0.792370 0.437229 0.661334 0.034 Uiso 1 1 calc R U . . .
C8 C 0.6503(8) 0.2631(2) 0.7649(3) 0.0289(10) Uani 1 1 d . . . . .
C6 C 0.6681(8) 0.3750(3) 0.8298(3) 0.0287(10) Uani 1 1 d . . . . .
H6 H 0.749125 0.407988 0.864514 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4562(9) 0.5160(2) 0.7148(3) 0.0290(10) Uani 1 1 d . . . . .
H4A H 0.365778 0.556451 0.698637 0.035 Uiso 1 1 calc R U . . .
H4B H 0.608707 0.530533 0.739391 0.035 Uiso 1 1 calc R U . . .
C9 C 0.4294(8) 0.2766(3) 0.7263(3) 0.0318(11) Uani 1 1 d . . . . .
H9 H 0.348749 0.243290 0.691999 0.038 Uiso 1 1 calc R U . . .
C14 C -0.0515(8) 0.2166(3) 0.5414(3) 0.0283(10) Uani 1 1 d . . . . .
H14 H -0.179888 0.209411 0.567405 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2885(8) 0.1740(2) 0.4971(3) 0.0294(10) Uani 1 1 d . . . . .
H16 H 0.389432 0.138360 0.492820 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3247(8) 0.3386(3) 0.7373(3) 0.0288(10) Uani 1 1 d . . . . .
H10 H 0.176677 0.347058 0.710057 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7633(10) 0.1955(3) 0.7535(4) 0.0399(12) Uani 1 1 d . . . . .
H11A H 0.914835 0.203201 0.741401 0.060 Uiso 1 1 calc R U . . .
H11B H 0.676390 0.171170 0.706398 0.060 Uiso 1 1 calc R U . . .
H11C H 0.770663 0.169229 0.805422 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0520(11) 0.0929(3) 0.5693(5) 0.0494(15) Uani 1 1 d . . . . .
H18A H 0.073785 0.094181 0.631231 0.074 Uiso 1 1 calc R U . . .
H18B H 0.155578 0.060529 0.550824 0.074 Uiso 1 1 calc R U . . .
H18C H -0.101967 0.079534 0.547800 0.074 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
S2 O3 1.437(4) . ?
S2 O4 1.438(4) . ?
S2 C12 1.762(4) . ?
S2 C3 1.735(4) . ?
S1 O2 1.430(4) . ?
S1 O1 1.437(4) . ?
S1 C5 1.742(5) . ?
S1 C4 1.808(5) . ?
N1 C2 1.370(6) . ?
N1 C1 1.379(6) . ?
N1 C4 1.434(6) . ?
N2 C3 1.376(6) . ?
N2 C1 1.307(6) . ?
C12 C17 1.390(6) . ?
C12 C13 1.384(6) . ?
C3 C2 1.364(6) . ?
C2 H2 0.9300 . ?
C5 C6 1.391(6) . ?
C5 C10 1.399(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.400(7) . ?
C15 C14 1.392(7) . ?
C15 C16 1.383(7) . ?
C15 C18 1.510(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(7) . ?
C7 C6 1.381(7) . ?
C1 H1 0.9300 . ?
C8 C9 1.381(7) . ?
C8 C11 1.510(7) . ?
C6 H6 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C10 1.389(7) . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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 S2 O4 120.0(2) . . ?
O3 S2 C12 109.0(2) . . ?
O3 S2 C3 106.2(2) . . ?
O4 S2 C12 107.5(2) . . ?
O4 S2 C3 109.0(2) . . ?
C3 S2 C12 104.0(2) . . ?
O2 S1 O1 118.7(2) . . ?
O2 S1 C5 108.9(2) . . ?
O2 S1 C4 107.9(2) . . ?
O1 S1 C5 110.6(2) . . ?
O1 S1 C4 106.4(2) . . ?
C5 S1 C4 103.1(2) . . ?
C2 N1 C1 106.9(4) . . ?
C2 N1 C4 127.4(4) . . ?
C1 N1 C4 125.1(4) . . ?
C1 N2 C3 104.8(4) . . ?
C17 C12 S2 119.4(3) . . ?
C13 C12 S2 119.3(3) . . ?
C13 C12 C17 121.4(4) . . ?
N2 C3 S2 121.7(3) . . ?
C2 C3 S2 126.8(3) . . ?
C2 C3 N2 111.4(4) . . ?
N1 C2 H2 127.4 . . ?
C3 C2 N1 105.1(4) . . ?
C3 C2 H2 127.4 . . ?
C6 C5 S1 119.5(4) . . ?
C6 C5 C10 120.1(5) . . ?
C10 C5 S1 119.8(4) . . ?
C12 C17 H17 120.6 . . ?
C12 C17 C16 118.8(4) . . ?
C16 C17 H17 120.6 . . ?
C14 C15 C18 121.0(5) . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 C18 120.3(5) . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6(4) . . ?
C14 C13 H13 120.7 . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.1(4) . . ?
N1 C1 H1 124.1 . . ?
N2 C1 N1 111.7(4) . . ?
N2 C1 H1 124.1 . . ?
C7 C8 C11 119.8(5) . . ?
C9 C8 C7 118.5(5) . . ?
C9 C8 C11 121.7(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.2 . . ?
S1 C4 H4A 109.1 . . ?
S1 C4 H4B 109.1 . . ?
N1 C4 S1 112.3(3) . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.7(5) . . ?
C10 C9 H9 119.1 . . ?
C15 C14 H14 119.3 . . ?
C13 C14 C15 121.5(4) . . ?
C13 C14 H14 119.3 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
C5 C10 H10 120.6 . . ?
C9 C10 C5 118.8(4) . . ?
C9 C10 H10 120.6 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
S2 C12 C17 C16 178.9(4) . . . . ?
S2 C12 C13 C14 -178.7(4) . . . . ?
S2 C3 C2 N1 177.1(3) . . . . ?
S1 C5 C6 C7 -172.6(4) . . . . ?
S1 C5 C10 C9 172.7(4) . . . . ?
O3 S2 C12 C17 153.4(4) . . . . ?
O3 S2 C12 C13 -27.0(4) . . . . ?
O3 S2 C3 N2 -170.5(4) . . . . ?
O3 S2 C3 C2 13.6(5) . . . . ?
O2 S1 C5 C6 -167.0(4) . . . . ?
O2 S1 C5 C10 21.0(4) . . . . ?
O2 S1 C4 N1 -75.9(4) . . . . ?
O4 S2 C12 C17 21.8(4) . . . . ?
O4 S2 C12 C13 -158.6(4) . . . . ?
O4 S2 C3 N2 -39.9(4) . . . . ?
O4 S2 C3 C2 144.1(4) . . . . ?
O1 S1 C5 C6 -34.8(4) . . . . ?
O1 S1 C5 C10 153.1(4) . . . . ?
O1 S1 C4 N1 155.7(3) . . . . ?
N2 C3 C2 N1 0.7(5) . . . . ?
C12 S2 C3 N2 74.6(4) . . . . ?
C12 S2 C3 C2 -101.4(4) . . . . ?
C12 C17 C16 C15 0.5(7) . . . . ?
C12 C13 C14 C15 -0.9(7) . . . . ?
C3 S2 C12 C17 -93.7(4) . . . . ?
C3 S2 C12 C13 85.9(4) . . . . ?
C3 N2 C1 N1 -0.7(5) . . . . ?
C2 N1 C1 N2 1.2(5) . . . . ?
C2 N1 C4 S1 77.0(5) . . . . ?
C5 S1 C4 N1 39.2(4) . . . . ?
C17 C12 C13 C14 0.9(7) . . . . ?
C13 C12 C17 C16 -0.7(7) . . . . ?
C7 C8 C9 C10 1.2(7) . . . . ?
C1 N1 C2 C3 -1.1(5) . . . . ?
C1 N1 C4 S1 -92.3(5) . . . . ?
C1 N2 C3 S2 -176.6(3) . . . . ?
C1 N2 C3 C2 0.0(5) . . . . ?
C8 C7 C6 C5 0.7(7) . . . . ?
C8 C9 C10 C5 -1.0(7) . . . . ?
C6 C5 C10 C9 0.7(7) . . . . ?
C6 C7 C8 C9 -1.1(7) . . . . ?
C6 C7 C8 C11 -179.3(5) . . . . ?
C4 S1 C5 C6 78.6(4) . . . . ?
C4 S1 C5 C10 -93.4(4) . . . . ?
C4 N1 C2 C3 -172.0(4) . . . . ?
C4 N1 C1 N2 172.3(4) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C16 C15 C14 C13 0.7(7) . . . . ?
C10 C5 C6 C7 -0.5(7) . . . . ?
C11 C8 C9 C10 179.5(5) . . . . ?
C18 C15 C14 C13 -179.8(5) . . . . ?
C18 C15 C16 C17 -180.0(5) . . . . ?

_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 2.079
_oxdiff_exptl_absorpt_empirical_full_min 0.352
