# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1971259'
loop_
_audit_author_name
_audit_author_address
liao
;nanjing tech university
China
;
_audit_update_record             
;
2019-12-11 deposited with the CCDC.	2020-05-17 downloaded from the CCDC.
;
_audit_creation_date             2019-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 N2 O6 S'
_chemical_formula_sum            'C24 H26 N2 O6 S'
_chemical_formula_weight         470.53
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.6959(11)
_cell_length_b                   15.6387(11)
_cell_length_c                   19.4963(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4480.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    180
_cell_measurement_temperature    297.63
_cell_measurement_theta_max      0.981
_cell_measurement_theta_min      0.981
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.189
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47853
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.143
_diffrn_reflns_theta_min         2.089
_diffrn_ambient_temperature      297.63
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4762
_reflns_number_total             7851
_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       ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         7851
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.025
_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)+(0.0893P)²+2.1773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1956
_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 Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00R(H00R)
2.b Idealised Me refined as rotating group:
 C00Q(H00A,H00B,H00C), C00T(H00D,H00E,H00F), C00U(H00G,H00H,H00K), C00V(H00O,
 H00P,H00Q), C00W(H00S,H00T,H00U), 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 0.52831(5) 0.41877(3) 0.32776(3) 0.05575(19) Uani 1 1 d . . . . .
O002 O 0.34371(10) 0.90439(8) 0.30512(7) 0.0438(3) Uani 1 1 d . . . . .
O003 O 0.37003(11) 0.09755(8) 0.47903(7) 0.0463(4) Uani 1 1 d . . . . .
O004 O 0.35281(13) 0.76687(9) 0.22397(7) 0.0537(4) Uani 1 1 d . . . . .
O005 O 0.35737(11) 0.08595(9) 0.61410(8) 0.0497(4) Uani 1 1 d . . . . .
O006 O 0.35543(12) 0.89124(8) 0.43943(7) 0.0488(4) Uani 1 1 d . . . . .
O007 O 0.37614(13) 0.22433(10) 0.69426(8) 0.0599(5) Uani 1 1 d . . . . .
N008 N 0.48904(13) 0.36990(10) 0.39383(9) 0.0465(4) Uani 1 1 d . . . . .
N009 N 0.48434(13) 0.51216(10) 0.33784(9) 0.0455(4) Uani 1 1 d . . . . .
C00A C 0.35237(13) 0.82456(10) 0.33336(9) 0.0351(4) Uani 1 1 d . . . . .
C00B C 0.38714(12) 0.57937(10) 0.42613(9) 0.0334(3) Uani 1 1 d . . . . .
C00C C 0.39172(13) 0.41136(10) 0.49156(10) 0.0347(4) Uani 1 1 d . . . . .
C00D C 0.35896(13) 0.75183(11) 0.29266(9) 0.0363(4) Uani 1 1 d . . . . .
C00E C 0.36078(13) 0.81649(10) 0.40414(9) 0.0349(4) Uani 1 1 d . . . . .
C00F C 0.43783(13) 0.42685(10) 0.42834(9) 0.0348(4) Uani 1 1 d . . . . .
C00G C 0.43564(13) 0.50949(10) 0.39600(9) 0.0347(4) Uani 1 1 d . . . . .
C00H C 0.37889(12) 0.66395(10) 0.39307(9) 0.0330(3) Uani 1 1 d . . . . .
C00I C 0.34721(13) 0.56230(11) 0.48804(10) 0.0372(4) Uani 1 1 d . . . . .
H00I H 0.3172 0.6065 0.5105 0.045 Uiso 1 1 calc R . . . .
C00J C 0.37132(13) 0.67183(11) 0.32216(10) 0.0371(4) Uani 1 1 d . . . . .
H00J H 0.3746 0.6235 0.2945 0.044 Uiso 1 1 calc R . . . .
C00K C 0.37400(13) 0.17263(10) 0.51404(10) 0.0358(4) Uani 1 1 d . . . . .
C00L C 0.38155(13) 0.25263(11) 0.48352(10) 0.0371(4) Uani 1 1 d . . . . .
H00L H 0.3827 0.2573 0.4360 0.045 Uiso 1 1 calc R . . . .
C00M C 0.34920(13) 0.48076(11) 0.51980(10) 0.0380(4) Uani 1 1 d . . . . .
H00M H 0.3202 0.4741 0.5619 0.046 Uiso 1 1 calc R . . . .
C00N C 0.37454(13) 0.73671(11) 0.43400(9) 0.0361(4) Uani 1 1 d . . . . .
H00N H 0.3808 0.7320 0.4813 0.043 Uiso 1 1 calc R . . . .
C00O C 0.38738(13) 0.32600(10) 0.52403(10) 0.0350(4) Uani 1 1 d . . . . .
C00P C 0.37024(14) 0.16508(11) 0.58510(10) 0.0382(4) Uani 1 1 d . . . . .
C00Q C 0.36814(17) 0.10173(13) 0.40616(11) 0.0478(5) Uani 1 1 d . . . . .
H00A H 0.3616 0.0451 0.3877 0.072 Uiso 1 1 calc GR . . . .
H00B H 0.4238 0.1265 0.3898 0.072 Uiso 1 1 calc GR . . . .
H00C H 0.3177 0.1364 0.3918 0.072 Uiso 1 1 calc GR . . . .
C00R C 0.38564(14) 0.31845(11) 0.59481(10) 0.0385(4) Uani 1 1 d . . . . .
H00R H 0.3901 0.3671 0.6221 0.046 Uiso 1 1 calc R . . . .
C00S C 0.37730(14) 0.23835(12) 0.62527(10) 0.0400(4) Uani 1 1 d . . . . .
C00T C 0.36679(17) 0.88763(13) 0.51145(10) 0.0495(5) Uani 1 1 d . . . . .
H00D H 0.4257 0.8645 0.5220 0.074 Uiso 1 1 calc GR . . . .
H00E H 0.3205 0.8518 0.5310 0.074 Uiso 1 1 calc GR . . . .
H00F H 0.3619 0.9442 0.5303 0.074 Uiso 1 1 calc GR . . . .
C00U C 0.3638(2) 0.69799(16) 0.17821(12) 0.0628(7) Uani 1 1 d . . . . .
H00G H 0.3634 0.7190 0.1319 0.094 Uiso 1 1 calc GR . . . .
H00H H 0.3149 0.6581 0.1843 0.094 Uiso 1 1 calc GR . . . .
H00K H 0.4207 0.6700 0.1872 0.094 Uiso 1 1 calc GR . . . .
C00V C 0.3868(2) 0.29414(18) 0.73894(12) 0.0627(7) Uani 1 1 d . . . . .
H00O H 0.4426 0.3233 0.7286 0.094 Uiso 1 1 calc GR . . . .
H00P H 0.3884 0.2740 0.7854 0.094 Uiso 1 1 calc GR . . . .
H00Q H 0.3366 0.3328 0.7333 0.094 Uiso 1 1 calc GR . . . .
C00W C 0.4370(2) 0.04918(16) 0.64143(16) 0.0706(8) Uani 1 1 d . . . . .
H00S H 0.4801 0.0396 0.6052 0.106 Uiso 1 1 calc GR . . . .
H00T H 0.4223 -0.0043 0.6629 0.106 Uiso 1 1 calc GR . . . .
H00U H 0.4630 0.0872 0.6748 0.106 Uiso 1 1 calc GR . . . .
C00X C 0.2546(2) 0.92681(16) 0.28632(18) 0.0766(9) Uani 1 1 d . . . . .
H00V H 0.2322 0.8867 0.2531 0.115 Uiso 1 1 calc GR . . . .
H00W H 0.2546 0.9832 0.2668 0.115 Uiso 1 1 calc GR . . . .
H00X H 0.2162 0.9259 0.3261 0.115 Uiso 1 1 calc GR . . . .


_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 N008 1.6051(18) . ?
S001 N009 1.6090(17) . ?
O002 C00A 1.370(2) . ?
O002 C00X 1.404(3) . ?
O003 C00K 1.360(2) . ?
O003 C00Q 1.422(2) . ?
O004 C00D 1.363(2) . ?
O004 C00U 1.408(3) . ?
O005 C00P 1.374(2) . ?
O005 C00W 1.409(3) . ?
O006 C00E 1.359(2) . ?
O006 C00T 1.415(2) . ?
O007 C00S 1.363(2) . ?
O007 C00V 1.405(3) . ?
N008 C00F 1.346(2) . ?
N009 C00G 1.342(2) . ?
C00A C00D 1.390(2) . ?
C00A C00E 1.391(2) . ?
C00B C00G 1.431(2) . ?
C00B C00H 1.476(2) . ?
C00B C00I 1.368(3) . ?
C00C C00F 1.427(3) . ?
C00C C00M 1.368(2) . ?
C00C C00O 1.479(2) . ?
C00D C00J 1.389(2) . ?
C00E C00N 1.392(2) . ?
C00F C00G 1.438(2) . ?
C00H C00J 1.392(3) . ?
C00H C00N 1.391(2) . ?
C00I H00I 0.9300 . ?
C00I C00M 1.418(2) . ?
C00J H00J 0.9300 . ?
C00K C00L 1.390(2) . ?
C00K C00P 1.392(3) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.396(2) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O C00R 1.385(3) . ?
C00P C00S 1.392(3) . ?
C00Q H00A 0.9600 . ?
C00Q H00B 0.9600 . ?
C00Q H00C 0.9600 . ?
C00R H00R 0.9300 . ?
C00R C00S 1.392(2) . ?
C00T H00D 0.9600 . ?
C00T H00E 0.9600 . ?
C00T H00F 0.9600 . ?
C00U H00G 0.9600 . ?
C00U H00H 0.9600 . ?
C00U H00K 0.9600 . ?
C00V H00O 0.9600 . ?
C00V H00P 0.9600 . ?
C00V H00Q 0.9600 . ?
C00W H00S 0.9600 . ?
C00W H00T 0.9600 . ?
C00W H00U 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
N008 S001 N009 100.94(9) . . ?
C00A O002 C00X 114.76(18) . . ?
C00K O003 C00Q 117.55(15) . . ?
C00D O004 C00U 118.88(17) . . ?
C00P O005 C00W 114.15(17) . . ?
C00E O006 C00T 117.47(15) . . ?
C00S O007 C00V 119.04(17) . . ?
C00F N008 S001 106.68(13) . . ?
C00G N009 S001 106.81(13) . . ?
O002 C00A C00D 121.50(16) . . ?
O002 C00A C00E 119.30(15) . . ?
C00D C00A C00E 119.06(15) . . ?
C00G C00B C00H 123.10(16) . . ?
C00I C00B C00G 115.26(15) . . ?
C00I C00B C00H 121.64(15) . . ?
C00F C00C C00O 122.91(15) . . ?
C00M C00C C00F 115.45(15) . . ?
C00M C00C C00O 121.61(17) . . ?
O004 C00D C00A 114.52(15) . . ?
O004 C00D C00J 124.83(16) . . ?
C00J C00D C00A 120.64(16) . . ?
O006 C00E C00A 114.78(15) . . ?
O006 C00E C00N 124.61(16) . . ?
C00A C00E C00N 120.61(16) . . ?
N008 C00F C00C 125.78(16) . . ?
N008 C00F C00G 112.83(16) . . ?
C00C C00F C00G 121.36(15) . . ?
N009 C00G C00B 126.08(16) . . ?
N009 C00G C00F 112.73(15) . . ?
C00B C00G C00F 121.17(16) . . ?
C00J C00H C00B 121.28(15) . . ?
C00N C00H C00B 119.09(16) . . ?
C00N C00H C00J 119.56(15) . . ?
C00B C00I H00I 118.3 . . ?
C00B C00I C00M 123.49(16) . . ?
C00M C00I H00I 118.3 . . ?
C00D C00J C00H 120.09(16) . . ?
C00D C00J H00J 120.0 . . ?
C00H C00J H00J 120.0 . . ?
O003 C00K C00L 124.47(17) . . ?
O003 C00K C00P 115.14(15) . . ?
C00L C00K C00P 120.38(16) . . ?
C00K C00L H00L 119.9 . . ?
C00K C00L C00O 120.18(17) . . ?
C00O C00L H00L 119.9 . . ?
C00C C00M C00I 123.17(17) . . ?
C00C C00M H00M 118.4 . . ?
C00I C00M H00M 118.4 . . ?
C00E C00N H00N 120.0 . . ?
C00H C00N C00E 120.01(16) . . ?
C00H C00N H00N 120.0 . . ?
C00L C00O C00C 120.17(16) . . ?
C00R C00O C00C 120.28(16) . . ?
C00R C00O C00L 119.51(16) . . ?
O005 C00P C00K 119.45(16) . . ?
O005 C00P C00S 121.36(17) . . ?
C00K C00P C00S 119.17(16) . . ?
O003 C00Q H00A 109.5 . . ?
O003 C00Q H00B 109.5 . . ?
O003 C00Q H00C 109.5 . . ?
H00A C00Q H00B 109.5 . . ?
H00A C00Q H00C 109.5 . . ?
H00B C00Q H00C 109.5 . . ?
C00O C00R H00R 119.9 . . ?
C00O C00R C00S 120.22(17) . . ?
C00S C00R H00R 119.9 . . ?
O007 C00S C00P 114.96(16) . . ?
O007 C00S C00R 124.53(18) . . ?
C00R C00S C00P 120.50(17) . . ?
O006 C00T H00D 109.5 . . ?
O006 C00T H00E 109.5 . . ?
O006 C00T H00F 109.5 . . ?
H00D C00T H00E 109.5 . . ?
H00D C00T H00F 109.5 . . ?
H00E C00T H00F 109.5 . . ?
O004 C00U H00G 109.5 . . ?
O004 C00U H00H 109.5 . . ?
O004 C00U H00K 109.5 . . ?
H00G C00U H00H 109.5 . . ?
H00G C00U H00K 109.5 . . ?
H00H C00U H00K 109.5 . . ?
O007 C00V H00O 109.5 . . ?
O007 C00V H00P 109.5 . . ?
O007 C00V H00Q 109.5 . . ?
H00O C00V H00P 109.5 . . ?
H00O C00V H00Q 109.5 . . ?
H00P C00V H00Q 109.5 . . ?
O005 C00W H00S 109.5 . . ?
O005 C00W H00T 109.5 . . ?
O005 C00W H00U 109.5 . . ?
H00S C00W H00T 109.5 . . ?
H00S C00W H00U 109.5 . . ?
H00T C00W H00U 109.5 . . ?
O002 C00X H00V 109.5 . . ?
O002 C00X H00W 109.5 . . ?
O002 C00X H00X 109.5 . . ?
H00V C00X H00W 109.5 . . ?
H00V C00X H00X 109.5 . . ?
H00W C00X H00X 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
