# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_ln-030l-1
_database_code_depnum_ccdc_archive 'CCDC 2182957'
loop_
_audit_author_name
_audit_author_address
'Zhaojiang Shi'
;FuZhou University
China
;
_audit_update_record             
;
2022-06-30 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;
_audit_creation_date             2022-06-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H15 N O4 S, 1.15[H2O], 1.15[H2O]'
_chemical_formula_sum            'C20 H15 N O4 S'
_chemical_formula_weight         365.39
_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/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                   9.9923(7)
_cell_length_b                   16.2483(13)
_cell_length_c                   23.5565(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.807(3)
_cell_angle_gamma                90
_cell_volume                     3816.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9362
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.040
_cell_measurement_theta_min      2.503
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_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  0.0698
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            140661
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.043
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5336
_reflns_number_total             6738
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.036
_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)+(0.0529P)²+2.5571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1149
_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:
 C00L(H00L), C00O(H00O), C00Q(H00Q), C00S(H00S), C00T(H00T), C00W(H00W),
 C010(H010), C012(H012), C013(H013), C016(H016), C018(H018), C01D(H01D),
 C00R(H00R), C00U(H00U), C00V(H00V), C00Y(H00Y), C00Z(H00Z), C011(H011),
 C014(H014), C015(H015), C017(H017), C01B(H01E), C01E(H01F), C01F(H01G)
2.b Idealised Me refined as rotating group:
 C01G(H01A,H01B,H01C), C01I(H01H,H01I,H01J)
;
_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 0.80166(4) 0.32327(3) 0.20153(2) 0.02354(13) Uani 1 1 d . . . . .
O003 O 0.77308(13) 0.24996(8) 0.23192(6) 0.0294(3) Uani 1 1 d . . . . .
O004 O 0.69594(13) 0.37800(9) 0.18361(6) 0.0319(3) Uani 1 1 d . . . . .
O006 O 0.93074(14) 0.48964(9) 0.18728(6) 0.0338(3) Uani 1 1 d . . . . .
O00C O 0.9034(2) 0.14616(12) 0.40666(7) 0.0644(6) Uani 1 1 d . . . . .
N009 N 0.91155(15) 0.37480(10) 0.24449(6) 0.0237(3) Uani 1 1 d . . . . .
C00E C 0.96817(18) 0.34269(12) 0.30043(8) 0.0235(4) Uani 1 1 d . . . . .
C00F C 0.89234(18) 0.29741(12) 0.14297(8) 0.0248(4) Uani 1 1 d . . . . .
C00H C 1.06454(18) 0.47227(12) 0.27620(8) 0.0252(4) Uani 1 1 d . . . . .
C00I C 1.07162(18) 0.40994(12) 0.31562(8) 0.0252(4) Uani 1 1 d . . . . .
C00L C 0.9681(2) 0.22586(12) 0.14448(8) 0.0290(4) Uani 1 1 d . . . . .
H00L H 0.968150 0.190675 0.175621 0.035 Uiso 1 1 calc R U . . .
C00M C 0.96401(18) 0.45225(12) 0.22995(8) 0.0256(4) Uani 1 1 d . . . . .
C00O C 1.03627(19) 0.26098(12) 0.29554(9) 0.0277(4) Uani 1 1 d . . . . .
H00O H 1.095517 0.254115 0.267091 0.033 Uiso 1 1 calc R U . . .
C00Q C 0.86248(19) 0.34327(13) 0.34301(8) 0.0293(5) Uani 1 1 d . . . . .
H00Q H 0.808360 0.389543 0.345411 0.035 Uiso 1 1 calc R U . . .
C00S C 1.0162(2) 0.19825(13) 0.32967(9) 0.0340(5) Uani 1 1 d . . . . .
H00S H 1.064138 0.149791 0.325508 0.041 Uiso 1 1 calc R U . . .
C00T C 1.14765(19) 0.54083(13) 0.28136(9) 0.0319(5) Uani 1 1 d . . . . .
H00T H 1.141610 0.582987 0.254613 0.038 Uiso 1 1 calc R U . . .
C00W C 1.1650(2) 0.41192(14) 0.36159(9) 0.0334(5) Uani 1 1 d . . . . .
H00W H 1.171357 0.369387 0.388052 0.040 Uiso 1 1 calc R U . . .
C00X C 0.9202(2) 0.20336(14) 0.37393(9) 0.0395(5) Uani 1 1 d . . . . .
C010 C 0.8906(2) 0.34977(15) 0.09649(9) 0.0377(5) Uani 1 1 d . . . . .
H010 H 0.839098 0.397489 0.095499 0.045 Uiso 1 1 calc R U . . .
C012 C 0.8438(2) 0.28011(15) 0.37723(9) 0.0377(5) Uani 1 1 d . . . . .
H012 H 0.780213 0.284605 0.404173 0.045 Uiso 1 1 calc R U . . .
C013 C 1.2395(2) 0.54390(14) 0.32774(10) 0.0370(5) Uani 1 1 d . . . . .
H013 H 1.295597 0.589330 0.332906 0.044 Uiso 1 1 calc R U . . .
C016 C 1.0435(2) 0.20763(14) 0.09909(9) 0.0359(5) Uani 1 1 d . . . . .
H016 H 1.094233 0.159617 0.099857 0.043 Uiso 1 1 calc R U . . .
C018 C 1.2488(2) 0.47988(15) 0.36667(10) 0.0398(5) Uani 1 1 d . . . . .
H018 H 1.313036 0.482581 0.397039 0.048 Uiso 1 1 calc R U . . .
C019 C 1.0451(2) 0.25927(16) 0.05252(9) 0.0397(5) Uani 1 1 d . . . . .
C01D C 0.9670(3) 0.32966(16) 0.05156(10) 0.0466(6) Uani 1 1 d . . . . .
H01D H 0.965793 0.364205 0.020055 0.056 Uiso 1 1 calc R U . . .
C01G C 1.1320(3) 0.2395(2) 0.00430(11) 0.0649(8) Uani 1 1 d . . . . .
H01A H 1.215425 0.216429 0.019391 0.097 Uiso 1 1 calc R U . . .
H01B H 1.149271 0.288940 -0.016285 0.097 Uiso 1 1 calc R U . . .
H01C H 1.086724 0.200514 -0.020855 0.097 Uiso 1 1 calc R U . . .
S002 S 0.69754(5) 0.59980(3) 0.30087(2) 0.02656(13) Uani 1 1 d . . . . .
O005 O 0.73202(14) 0.67126(9) 0.26973(6) 0.0333(3) Uani 1 1 d . . . . .
O007 O 0.56384(14) 0.43515(9) 0.31608(6) 0.0351(3) Uani 1 1 d . . . . .
O008 O 0.79955(14) 0.54377(9) 0.32101(6) 0.0375(4) Uani 1 1 d . . . . .
O00B O 0.61498(19) 0.77401(11) 0.09486(8) 0.0570(5) Uani 1 1 d . . . . .
N00A N 0.58761(15) 0.54919(10) 0.25798(7) 0.0268(4) Uani 1 1 d . . . . .
C00G C 0.42679(19) 0.51487(12) 0.18690(9) 0.0288(4) Uani 1 1 d . . . . .
C00J C 0.60603(18) 0.62995(12) 0.35833(8) 0.0265(4) Uani 1 1 d . . . . .
C00K C 0.53255(19) 0.58071(12) 0.20159(8) 0.0265(4) Uani 1 1 d . . . . .
C00N C 0.43138(18) 0.45314(12) 0.22694(9) 0.0280(4) Uani 1 1 d . . . . .
C00P C 0.53235(19) 0.47229(12) 0.27319(9) 0.0284(4) Uani 1 1 d . . . . .
C00R C 0.63844(19) 0.57685(13) 0.15914(8) 0.0293(5) Uani 1 1 d . . . . .
H00R H 0.689447 0.529173 0.157253 0.035 Uiso 1 1 calc R U . . .
C00U C 0.5378(2) 0.70419(13) 0.35549(9) 0.0326(5) Uani 1 1 d . . . . .
H00U H 0.541079 0.737786 0.323651 0.039 Uiso 1 1 calc R U . . .
C00V C 0.4684(2) 0.66384(13) 0.20524(9) 0.0315(5) Uani 1 1 d . . . . .
H00V H 0.408995 0.672852 0.233356 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.6622(2) 0.63841(14) 0.12434(9) 0.0340(5) Uani 1 1 d . . . . .
H00Y H 0.725490 0.631443 0.097541 0.041 Uiso 1 1 calc R U . . .
C00Z C 0.6017(2) 0.57963(15) 0.40544(9) 0.0395(5) Uani 1 1 d . . . . .
H00Z H 0.647430 0.529744 0.407165 0.047 Uiso 1 1 calc R U . . .
C011 C 0.3466(2) 0.38533(13) 0.22178(10) 0.0349(5) Uani 1 1 d . . . . .
H011 H 0.350945 0.343481 0.248771 0.042 Uiso 1 1 calc R U . . .
C014 C 0.4927(2) 0.72503(13) 0.17015(10) 0.0373(5) Uani 1 1 d . . . . .
H014 H 0.446013 0.774229 0.172976 0.045 Uiso 1 1 calc R U . . .
C015 C 0.3348(2) 0.51311(15) 0.14058(10) 0.0392(5) Uani 1 1 d . . . . .
H015 H 0.330489 0.555281 0.113833 0.047 Uiso 1 1 calc R U . . .
C017 C 0.2559(2) 0.38249(15) 0.17512(11) 0.0423(6) Uani 1 1 d . . . . .
H017 H 0.198610 0.337608 0.170094 0.051 Uiso 1 1 calc R U . . .
C01A C 0.5914(2) 0.71719(14) 0.12690(10) 0.0385(5) Uani 1 1 d . . . . .
C01B C 0.4648(2) 0.72763(16) 0.40051(10) 0.0435(6) Uani 1 1 d . . . . .
H01E H 0.419599 0.777694 0.398946 0.052 Uiso 1 1 calc R U . . .
C01C C 0.4577(2) 0.67802(18) 0.44788(10) 0.0474(6) Uani 1 1 d . . . . .
C01E C 0.2492(2) 0.44607(16) 0.13544(11) 0.0474(6) Uani 1 1 d . . . . .
H01F H 0.185689 0.443507 0.104780 0.057 Uiso 1 1 calc R U . . .
C01F C 0.5281(3) 0.60480(17) 0.44996(10) 0.0489(6) Uani 1 1 d . . . . .
H01G H 0.525973 0.571663 0.482082 0.059 Uiso 1 1 calc R U . . .
C01I C 0.3736(3) 0.7035(3) 0.49595(12) 0.0817(11) Uani 1 1 d . . . . .
H01H H 0.394095 0.759387 0.506509 0.123 Uiso 1 1 calc R U . . .
H01I H 0.393006 0.668134 0.528086 0.123 Uiso 1 1 calc R U . . .
H01J H 0.280258 0.699166 0.483759 0.123 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 1.4284(14) . ?
S001 O004 1.4232(14) . ?
S001 N009 1.6684(16) . ?
S001 C00F 1.7511(19) . ?
O006 C00M 1.202(2) . ?
O00C C00X 1.226(3) . ?
N009 C00E 1.493(2) . ?
N009 C00M 1.414(2) . ?
C00E C00I 1.530(3) . ?
C00E C00O 1.500(3) . ?
C00E C00Q 1.504(3) . ?
C00F C00L 1.386(3) . ?
C00F C010 1.386(3) . ?
C00H C00I 1.373(3) . ?
C00H C00M 1.468(3) . ?
C00H C00T 1.390(3) . ?
C00I C00W 1.382(3) . ?
C00L H00L 0.9300 . ?
C00L C016 1.380(3) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.322(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C012 1.326(3) . ?
C00S H00S 0.9300 . ?
C00S C00X 1.465(3) . ?
C00T H00T 0.9300 . ?
C00T C013 1.380(3) . ?
C00W H00W 0.9300 . ?
C00W C018 1.386(3) . ?
C00X C012 1.467(3) . ?
C010 H010 0.9300 . ?
C010 C01D 1.385(3) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C018 1.386(3) . ?
C016 H016 0.9300 . ?
C016 C019 1.382(3) . ?
C018 H018 0.9300 . ?
C019 C01D 1.384(3) . ?
C019 C01G 1.510(3) . ?
C01D H01D 0.9300 . ?
C01G H01A 0.9600 . ?
C01G H01B 0.9600 . ?
C01G H01C 0.9600 . ?
S002 O005 1.4278(15) . ?
S002 O008 1.4243(15) . ?
S002 N00A 1.6602(16) . ?
S002 C00J 1.7530(19) . ?
O007 C00P 1.201(2) . ?
O00B C01A 1.225(3) . ?
N00A C00K 1.494(3) . ?
N00A C00P 1.421(3) . ?
C00G C00K 1.527(3) . ?
C00G C00N 1.376(3) . ?
C00G C015 1.379(3) . ?
C00J C00U 1.385(3) . ?
C00J C00Z 1.381(3) . ?
C00K C00R 1.505(3) . ?
C00K C00V 1.500(3) . ?
C00N C00P 1.468(3) . ?
C00N C011 1.390(3) . ?
C00R H00R 0.9300 . ?
C00R C00Y 1.325(3) . ?
C00U H00U 0.9300 . ?
C00U C01B 1.380(3) . ?
C00V H00V 0.9300 . ?
C00V C014 1.325(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C01A 1.466(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C01F 1.382(3) . ?
C011 H011 0.9300 . ?
C011 C017 1.378(3) . ?
C014 H014 0.9300 . ?
C014 C01A 1.470(3) . ?
C015 H015 0.9300 . ?
C015 C01E 1.386(3) . ?
C017 H017 0.9300 . ?
C017 C01E 1.392(4) . ?
C01B H01E 0.9300 . ?
C01B C01C 1.382(4) . ?
C01C C01F 1.381(4) . ?
C01C C01I 1.512(3) . ?
C01E H01F 0.9300 . ?
C01F H01G 0.9300 . ?
C01I H01H 0.9600 . ?
C01I H01I 0.9600 . ?
C01I H01J 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 N009 105.06(8) . . ?
O003 S001 C00F 109.02(9) . . ?
O004 S001 O003 120.04(8) . . ?
O004 S001 N009 108.18(8) . . ?
O004 S001 C00F 109.21(9) . . ?
N009 S001 C00F 104.13(8) . . ?
C00E N009 S001 123.75(12) . . ?
C00M N009 S001 122.63(13) . . ?
C00M N009 C00E 113.57(15) . . ?
N009 C00E C00I 99.64(15) . . ?
N009 C00E C00O 112.88(15) . . ?
N009 C00E C00Q 110.15(15) . . ?
C00O C00E C00I 110.32(15) . . ?
C00O C00E C00Q 113.51(17) . . ?
C00Q C00E C00I 109.45(15) . . ?
C00L C00F S001 119.42(15) . . ?
C010 C00F S001 119.67(16) . . ?
C010 C00F C00L 120.88(18) . . ?
C00I C00H C00M 109.90(17) . . ?
C00I C00H C00T 121.90(19) . . ?
C00T C00H C00M 128.16(19) . . ?
C00H C00I C00E 111.41(17) . . ?
C00H C00I C00W 120.97(19) . . ?
C00W C00I C00E 127.61(18) . . ?
C00F C00L H00L 120.5 . . ?
C016 C00L C00F 119.02(19) . . ?
C016 C00L H00L 120.5 . . ?
O006 C00M N009 124.46(18) . . ?
O006 C00M C00H 130.23(18) . . ?
N009 C00M C00H 105.29(16) . . ?
C00E C00O H00O 118.4 . . ?
C00S C00O C00E 123.25(19) . . ?
C00S C00O H00O 118.4 . . ?
C00E C00Q H00Q 118.9 . . ?
C012 C00Q C00E 122.3(2) . . ?
C012 C00Q H00Q 118.9 . . ?
C00O C00S H00S 119.3 . . ?
C00O C00S C00X 121.5(2) . . ?
C00X C00S H00S 119.3 . . ?
C00H C00T H00T 121.3 . . ?
C013 C00T C00H 117.4(2) . . ?
C013 C00T H00T 121.3 . . ?
C00I C00W H00W 121.3 . . ?
C00I C00W C018 117.3(2) . . ?
C018 C00W H00W 121.3 . . ?
O00C C00X C00S 121.9(2) . . ?
O00C C00X C012 121.2(2) . . ?
C00S C00X C012 116.98(19) . . ?
C00F C010 H010 120.6 . . ?
C01D C010 C00F 118.7(2) . . ?
C01D C010 H010 120.6 . . ?
C00Q C012 C00X 122.1(2) . . ?
C00Q C012 H012 119.0 . . ?
C00X C012 H012 119.0 . . ?
C00T C013 H013 119.7 . . ?
C00T C013 C018 120.6(2) . . ?
C018 C013 H013 119.7 . . ?
C00L C016 H016 119.3 . . ?
C00L C016 C019 121.3(2) . . ?
C019 C016 H016 119.3 . . ?
C00W C018 H018 119.1 . . ?
C013 C018 C00W 121.8(2) . . ?
C013 C018 H018 119.1 . . ?
C016 C019 C01D 118.6(2) . . ?
C016 C019 C01G 120.4(2) . . ?
C01D C019 C01G 121.0(2) . . ?
C010 C01D H01D 119.3 . . ?
C019 C01D C010 121.4(2) . . ?
C019 C01D H01D 119.3 . . ?
C019 C01G H01A 109.5 . . ?
C019 C01G H01B 109.5 . . ?
C019 C01G H01C 109.5 . . ?
H01A C01G H01B 109.5 . . ?
H01A C01G H01C 109.5 . . ?
H01B C01G H01C 109.5 . . ?
O005 S002 N00A 105.23(8) . . ?
O005 S002 C00J 108.99(9) . . ?
O008 S002 O005 119.94(9) . . ?
O008 S002 N00A 108.43(9) . . ?
O008 S002 C00J 108.66(9) . . ?
N00A S002 C00J 104.50(8) . . ?
C00K N00A S002 124.13(13) . . ?
C00P N00A S002 122.30(14) . . ?
C00P N00A C00K 113.52(16) . . ?
C00N C00G C00K 111.36(17) . . ?
C00N C00G C015 121.16(19) . . ?
C015 C00G C00K 127.5(2) . . ?
C00U C00J S002 119.11(15) . . ?
C00Z C00J S002 120.04(16) . . ?
C00Z C00J C00U 120.85(19) . . ?
N00A C00K C00G 99.78(15) . . ?
N00A C00K C00R 110.05(15) . . ?
N00A C00K C00V 113.03(16) . . ?
C00R C00K C00G 109.07(16) . . ?
C00V C00K C00G 110.61(15) . . ?
C00V C00K C00R 113.42(17) . . ?
C00G C00N C00P 110.13(17) . . ?
C00G C00N C011 121.7(2) . . ?
C011 C00N C00P 128.1(2) . . ?
O007 C00P N00A 124.70(19) . . ?
O007 C00P C00N 130.28(19) . . ?
N00A C00P C00N 104.99(17) . . ?
C00K C00R H00R 118.6 . . ?
C00Y C00R C00K 122.85(19) . . ?
C00Y C00R H00R 118.6 . . ?
C00J C00U H00U 120.4 . . ?
C01B C00U C00J 119.1(2) . . ?
C01B C00U H00U 120.4 . . ?
C00K C00V H00V 118.5 . . ?
C014 C00V C00K 122.90(19) . . ?
C014 C00V H00V 118.5 . . ?
C00R C00Y H00Y 119.1 . . ?
C00R C00Y C01A 121.8(2) . . ?
C01A C00Y H00Y 119.1 . . ?
C00J C00Z H00Z 120.6 . . ?
C00J C00Z C01F 118.8(2) . . ?
C01F C00Z H00Z 120.6 . . ?
C00N C011 H011 121.3 . . ?
C017 C011 C00N 117.4(2) . . ?
C017 C011 H011 121.3 . . ?
C00V C014 H014 119.1 . . ?
C00V C014 C01A 121.7(2) . . ?
C01A C014 H014 119.1 . . ?
C00G C015 H015 121.3 . . ?
C00G C015 C01E 117.4(2) . . ?
C01E C015 H015 121.3 . . ?
C011 C017 H017 119.6 . . ?
C011 C017 C01E 120.7(2) . . ?
C01E C017 H017 119.6 . . ?
O00B C01A C00Y 121.3(2) . . ?
O00B C01A C014 121.8(2) . . ?
C00Y C01A C014 116.87(19) . . ?
C00U C01B H01E 119.4 . . ?
C00U C01B C01C 121.2(2) . . ?
C01C C01B H01E 119.4 . . ?
C01B C01C C01I 120.4(3) . . ?
C01F C01C C01B 118.5(2) . . ?
C01F C01C C01I 121.1(3) . . ?
C015 C01E C017 121.5(2) . . ?
C015 C01E H01F 119.2 . . ?
C017 C01E H01F 119.2 . . ?
C00Z C01F H01G 119.2 . . ?
C01C C01F C00Z 121.5(2) . . ?
C01C C01F H01G 119.2 . . ?
C01C C01I H01H 109.5 . . ?
C01C C01I H01I 109.5 . . ?
C01C C01I H01J 109.5 . . ?
H01H C01I H01I 109.5 . . ?
H01H C01I H01J 109.5 . . ?
H01I C01I H01J 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 N009 C00E C00I 173.46(12) . . . . ?
S001 N009 C00E C00O 56.5(2) . . . . ?
S001 N009 C00E C00Q -71.57(19) . . . . ?
S001 N009 C00M O006 3.5(3) . . . . ?
S001 N009 C00M C00H -175.01(12) . . . . ?
S001 C00F C00L C016 -177.45(16) . . . . ?
S001 C00F C010 C01D 177.61(18) . . . . ?
O003 S001 N009 C00E 3.49(16) . . . . ?
O003 S001 N009 C00M -179.15(14) . . . . ?
O003 S001 C00F C00L -25.19(18) . . . . ?
O003 S001 C00F C010 156.67(16) . . . . ?
O004 S001 N009 C00E 132.83(14) . . . . ?
O004 S001 N009 C00M -49.81(16) . . . . ?
O004 S001 C00F C00L -158.09(15) . . . . ?
O004 S001 C00F C010 23.76(19) . . . . ?
O00C C00X C012 C00Q 178.6(2) . . . . ?
N009 S001 C00F C00L 86.54(17) . . . . ?
N009 S001 C00F C010 -91.61(18) . . . . ?
N009 C00E C00I C00H 4.27(19) . . . . ?
N009 C00E C00I C00W -174.74(18) . . . . ?
N009 C00E C00O C00S -133.4(2) . . . . ?
N009 C00E C00Q C012 135.13(19) . . . . ?
C00E N009 C00M O006 -178.86(17) . . . . ?
C00E N009 C00M C00H 2.60(19) . . . . ?
C00E C00I C00W C018 -179.88(18) . . . . ?
C00E C00O C00S C00X 2.6(3) . . . . ?
C00E C00Q C012 C00X -3.3(3) . . . . ?
C00F S001 N009 C00E -111.08(15) . . . . ?
C00F S001 N009 C00M 66.28(16) . . . . ?
C00F C00L C016 C019 0.2(3) . . . . ?
C00F C010 C01D C019 -0.6(4) . . . . ?
C00H C00I C00W C018 1.2(3) . . . . ?
C00H C00T C013 C018 1.1(3) . . . . ?
C00I C00E C00O C00S 116.1(2) . . . . ?
C00I C00E C00Q C012 -116.3(2) . . . . ?
C00I C00H C00M O006 -178.1(2) . . . . ?
C00I C00H C00M N009 0.4(2) . . . . ?
C00I C00H C00T C013 0.6(3) . . . . ?
C00I C00W C018 C013 0.5(3) . . . . ?
C00L C00F C010 C01D -0.5(3) . . . . ?
C00L C016 C019 C01D -1.2(3) . . . . ?
C00L C016 C019 C01G 177.9(2) . . . . ?
C00M N009 C00E C00I -4.12(18) . . . . ?
C00M N009 C00E C00O -121.12(17) . . . . ?
C00M N009 C00E C00Q 110.85(17) . . . . ?
C00M C00H C00I C00E -3.1(2) . . . . ?
C00M C00H C00I C00W 176.00(17) . . . . ?
C00M C00H C00T C013 -176.78(18) . . . . ?
C00O C00E C00I C00H 123.18(18) . . . . ?
C00O C00E C00I C00W -55.8(2) . . . . ?
C00O C00E C00Q C012 7.4(3) . . . . ?
C00O C00S C00X O00C -178.2(2) . . . . ?
C00O C00S C00X C012 2.2(3) . . . . ?
C00Q C00E C00I C00H -111.24(18) . . . . ?
C00Q C00E C00I C00W 69.8(2) . . . . ?
C00Q C00E C00O C00S -7.1(3) . . . . ?
C00S C00X C012 C00Q -1.8(3) . . . . ?
C00T C00H C00I C00E 179.15(16) . . . . ?
C00T C00H C00I C00W -1.8(3) . . . . ?
C00T C00H C00M O006 -0.5(3) . . . . ?
C00T C00H C00M N009 177.95(18) . . . . ?
C00T C013 C018 C00W -1.7(3) . . . . ?
C010 C00F C00L C016 0.7(3) . . . . ?
C016 C019 C01D C010 1.4(4) . . . . ?
C01G C019 C01D C010 -177.7(3) . . . . ?
S002 N00A C00K C00G -172.89(12) . . . . ?
S002 N00A C00K C00R 72.54(19) . . . . ?
S002 N00A C00K C00V -55.4(2) . . . . ?
S002 N00A C00P O007 -4.0(3) . . . . ?
S002 N00A C00P C00N 174.45(12) . . . . ?
S002 C00J C00U C01B 179.46(16) . . . . ?
S002 C00J C00Z C01F -179.64(17) . . . . ?
O005 S002 N00A C00K -5.06(17) . . . . ?
O005 S002 N00A C00P 177.81(14) . . . . ?
O005 S002 C00J C00U 23.69(18) . . . . ?
O005 S002 C00J C00Z -156.85(16) . . . . ?
O008 S002 N00A C00K -134.55(15) . . . . ?
O008 S002 N00A C00P 48.32(16) . . . . ?
O008 S002 C00J C00U 156.02(16) . . . . ?
O008 S002 C00J C00Z -24.53(19) . . . . ?
N00A S002 C00J C00U -88.39(17) . . . . ?
N00A S002 C00J C00Z 91.06(18) . . . . ?
N00A C00K C00R C00Y -134.4(2) . . . . ?
N00A C00K C00V C014 133.0(2) . . . . ?
C00G C00K C00R C00Y 117.0(2) . . . . ?
C00G C00K C00V C014 -116.1(2) . . . . ?
C00G C00N C00P O007 178.1(2) . . . . ?
C00G C00N C00P N00A -0.1(2) . . . . ?
C00G C00N C011 C017 -0.8(3) . . . . ?
C00G C015 C01E C017 -0.5(3) . . . . ?
C00J S002 N00A C00K 109.70(15) . . . . ?
C00J S002 N00A C00P -67.43(16) . . . . ?
C00J C00U C01B C01C -0.7(3) . . . . ?
C00J C00Z C01F C01C 1.1(4) . . . . ?
C00K N00A C00P O007 178.63(18) . . . . ?
C00K N00A C00P C00N -3.0(2) . . . . ?
C00K C00G C00N C00P 3.1(2) . . . . ?
C00K C00G C00N C011 -178.34(17) . . . . ?
C00K C00G C015 C01E 179.1(2) . . . . ?
C00K C00R C00Y C01A 3.5(3) . . . . ?
C00K C00V C014 C01A -3.8(3) . . . . ?
C00N C00G C00K N00A -4.46(19) . . . . ?
C00N C00G C00K C00R 110.86(19) . . . . ?
C00N C00G C00K C00V -123.73(18) . . . . ?
C00N C00G C015 C01E -1.2(3) . . . . ?
C00N C011 C017 C01E -0.9(3) . . . . ?
C00P N00A C00K C00G 4.47(19) . . . . ?
C00P N00A C00K C00R -110.11(18) . . . . ?
C00P N00A C00K C00V 121.94(17) . . . . ?
C00P C00N C011 C017 177.54(19) . . . . ?
C00R C00K C00V C014 6.8(3) . . . . ?
C00R C00Y C01A O00B 179.3(2) . . . . ?
C00R C00Y C01A C014 0.2(3) . . . . ?
C00U C00J C00Z C01F -0.2(3) . . . . ?
C00U C01B C01C C01F 1.5(4) . . . . ?
C00U C01B C01C C01I -178.0(2) . . . . ?
C00V C00K C00R C00Y -6.7(3) . . . . ?
C00V C014 C01A O00B -179.2(2) . . . . ?
C00V C014 C01A C00Y -0.1(3) . . . . ?
C00Z C00J C00U C01B 0.0(3) . . . . ?
C011 C00N C00P O007 -0.3(3) . . . . ?
C011 C00N C00P N00A -178.60(18) . . . . ?
C011 C017 C01E C015 1.6(4) . . . . ?
C015 C00G C00K N00A 175.32(19) . . . . ?
C015 C00G C00K C00R -69.4(3) . . . . ?
C015 C00G C00K C00V 56.0(3) . . . . ?
C015 C00G C00N C00P -176.72(18) . . . . ?
C015 C00G C00N C011 1.9(3) . . . . ?
C01B C01C C01F C00Z -1.7(4) . . . . ?
C01I C01C C01F C00Z 177.8(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 120.6 44.2 '2 0'
2 -0.166 0.000 0.500 193.3 49.8 '2 0'
3 0.000 0.500 0.500 120.6 44.2 '2 0'
4 -0.698 0.500 0.000 193.3 49.8 '2 0'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ln-040t-1
_database_code_depnum_ccdc_archive 'CCDC 2182958'
loop_
_audit_author_name
_audit_author_address
'Zhaojiang Shi'
;FuZhou University
China
;
_audit_update_record             
;
2022-06-30 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;
_audit_creation_date             2022-05-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 N O5 S2'
_chemical_formula_sum            'C20 H17 N O5 S2'
_chemical_formula_weight         415.46
_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 0.0033 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8826(5)
_cell_length_b                   10.1995(6)
_cell_length_c                   12.8076(7)
_cell_angle_alpha                98.238(2)
_cell_angle_beta                 102.254(2)
_cell_angle_gamma                96.272(2)
_cell_volume                     985.43(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9600
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.959
_cell_measurement_theta_min      2.672
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6754
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1462 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.9063.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_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  0.0395
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20950
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.394
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3026
_reflns_number_total             3500
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.051(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.062
_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)+(0.0392P)²+0.2799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0845
_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:
 C11(H00F)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H00E), C10(H00G), C19(H00I), C15(H00J), C5(H00K), C18(H00L), C16(H00M),
 C3(H00N), C4(H00O), C6(H00Q)
2.c Idealised Me refined as rotating group:
 C20(H00A,H00B,H00C), C13(H00D,H00H,H00P)
;
_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
S1 S 0.40048(6) 0.71820(4) 0.17444(3) 0.03869(14) Uani 1 1 d . . . . .
S002 S 0.18361(6) 0.42017(5) 0.22866(3) 0.04243(15) Uani 1 1 d . . . . .
O3 O 0.28707(17) 0.63921(13) 0.07954(9) 0.0506(3) Uani 1 1 d . . . . .
O2 O 0.54807(17) 0.80570(13) 0.16528(11) 0.0520(3) Uani 1 1 d . . . . .
O1 O 0.66263(17) 0.76557(13) 0.39026(10) 0.0524(3) Uani 1 1 d . . . . .
O4 O 0.02643(17) 0.20887(13) 0.06985(11) 0.0528(3) Uani 1 1 d . . . . .
N1 N 0.47791(18) 0.60906(13) 0.25132(11) 0.0375(3) Uani 1 1 d . . . . .
O5 O -0.17012(19) 0.29214(18) 0.15243(13) 0.0685(4) Uani 1 1 d . . . . .
C1 C 0.6029(2) 0.65073(18) 0.35104(13) 0.0387(4) Uani 1 1 d . . . . .
C8 C 0.4159(2) 0.46132(16) 0.22830(13) 0.0365(4) Uani 1 1 d . . . . .
C2 C 0.6379(2) 0.52727(18) 0.39247(13) 0.0394(4) Uani 1 1 d . . . . .
C7 C 0.5329(2) 0.41885(17) 0.32344(13) 0.0386(4) Uani 1 1 d . . . . .
C14 C 0.2744(2) 0.81230(17) 0.24546(13) 0.0379(4) Uani 1 1 d . . . . .
C9 C 0.4328(2) 0.39343(17) 0.11927(14) 0.0424(4) Uani 1 1 d . . . . .
H00E H 0.540962 0.394613 0.100975 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1209(2) 0.34190(17) 0.08697(14) 0.0418(4) Uani 1 1 d . . . . .
H00F H 0.050620 0.397927 0.044460 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2877(2) 0.33266(18) 0.05155(14) 0.0459(4) Uani 1 1 d . . . . .
H00G H 0.288887 0.285584 -0.016014 0.055 Uiso 1 1 calc R U . . .
C17 C 0.0667(3) 0.97499(19) 0.33724(15) 0.0492(5) Uani 1 1 d . . . . .
C19 C 0.0948(2) 0.77445(19) 0.22164(15) 0.0470(4) Uani 1 1 d . . . . .
H00I H 0.043363 0.694863 0.175149 0.056 Uiso 1 1 calc R U . . .
C15 C 0.3514(2) 0.92802(18) 0.31768(16) 0.0500(5) Uani 1 1 d . . . . .
H00J H 0.472570 0.951892 0.335039 0.060 Uiso 1 1 calc R U . . .
C5 C 0.6551(3) 0.2758(2) 0.43931(17) 0.0561(5) Uani 1 1 d . . . . .
H00K H 0.660865 0.190607 0.456458 0.067 Uiso 1 1 calc R U . . .
C18 C -0.0070(3) 0.8565(2) 0.26783(17) 0.0540(5) Uani 1 1 d . . . . .
H00L H -0.127931 0.831445 0.251927 0.065 Uiso 1 1 calc R U . . .
C16 C 0.2472(3) 1.0078(2) 0.36377(17) 0.0549(5) Uani 1 1 d . . . . .
H00M H 0.299127 1.084747 0.413456 0.066 Uiso 1 1 calc R U . . .
C3 C 0.7546(2) 0.5119(2) 0.48614(15) 0.0502(5) Uani 1 1 d . . . . .
H00N H 0.825910 0.585256 0.532261 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7611(3) 0.3842(2) 0.50825(16) 0.0575(5) Uani 1 1 d . . . . .
H00O H 0.837891 0.370753 0.570457 0.069 Uiso 1 1 calc R U . . .
C12 C -0.1272(3) 0.1996(2) 0.10089(17) 0.0580(5) Uani 1 1 d . . . . .
C6 C 0.5405(3) 0.29105(19) 0.34546(16) 0.0505(5) Uani 1 1 d . . . . .
H00Q H 0.470901 0.217471 0.298695 0.061 Uiso 1 1 calc R U . . .
C20 C -0.0475(3) 1.0686(2) 0.38065(19) 0.0705(6) Uani 1 1 d . . . . .
H00A H -0.080636 1.127480 0.330117 0.106 Uiso 1 1 calc R U . . .
H00B H 0.016520 1.120460 0.448983 0.106 Uiso 1 1 calc R U . . .
H00C H -0.150838 1.017453 0.390472 0.106 Uiso 1 1 calc R U . . .
C13 C -0.2292(4) 0.0630(3) 0.0627(2) 0.0931(9) Uani 1 1 d . . . . .
H00D H -0.271873 0.049167 -0.014615 0.140 Uiso 1 1 calc R U . . .
H00H H -0.326561 0.054460 0.096503 0.140 Uiso 1 1 calc R U . . .
H00P H -0.154829 -0.002578 0.081571 0.140 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4235(13) . ?
S1 O2 1.4230(13) . ?
S1 N1 1.6699(14) . ?
S1 C14 1.7547(17) . ?
S002 C8 1.8341(17) . ?
S002 C11 1.8146(17) . ?
O1 C1 1.207(2) . ?
O4 C11 1.438(2) . ?
O4 C12 1.351(3) . ?
N1 C1 1.415(2) . ?
N1 C8 1.499(2) . ?
O5 C12 1.194(3) . ?
C1 C2 1.466(2) . ?
C8 C7 1.512(2) . ?
C8 C9 1.507(2) . ?
C2 C7 1.378(2) . ?
C2 C3 1.388(2) . ?
C7 C6 1.378(2) . ?
C14 C19 1.382(2) . ?
C14 C15 1.382(2) . ?
C9 H00E 0.9300 . ?
C9 C10 1.310(2) . ?
C11 H00F 0.9800 . ?
C11 C10 1.487(3) . ?
C10 H00G 0.9300 . ?
C17 C18 1.381(3) . ?
C17 C16 1.382(3) . ?
C17 C20 1.509(3) . ?
C19 H00I 0.9300 . ?
C19 C18 1.378(3) . ?
C15 H00J 0.9300 . ?
C15 C16 1.378(3) . ?
C5 H00K 0.9300 . ?
C5 C4 1.380(3) . ?
C5 C6 1.381(3) . ?
C18 H00L 0.9300 . ?
C16 H00M 0.9300 . ?
C3 H00N 0.9300 . ?
C3 C4 1.376(3) . ?
C4 H00O 0.9300 . ?
C12 C13 1.490(3) . ?
C6 H00Q 0.9300 . ?
C20 H00A 0.9600 . ?
C20 H00B 0.9600 . ?
C20 H00C 0.9600 . ?
C13 H00D 0.9600 . ?
C13 H00H 0.9600 . ?
C13 H00P 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 S1 N1 105.53(7) . . ?
O3 S1 C14 108.57(8) . . ?
O2 S1 O3 119.82(8) . . ?
O2 S1 N1 106.87(7) . . ?
O2 S1 C14 108.23(8) . . ?
N1 S1 C14 107.17(7) . . ?
C11 S002 C8 94.06(8) . . ?
C12 O4 C11 115.52(16) . . ?
C1 N1 S1 121.94(11) . . ?
C1 N1 C8 112.92(13) . . ?
C8 N1 S1 124.99(11) . . ?
O1 C1 N1 124.93(16) . . ?
O1 C1 C2 129.71(16) . . ?
N1 C1 C2 105.36(14) . . ?
N1 C8 S002 112.95(11) . . ?
N1 C8 C7 100.16(12) . . ?
N1 C8 C9 113.69(13) . . ?
C7 C8 S002 111.15(11) . . ?
C9 C8 S002 105.09(11) . . ?
C9 C8 C7 114.07(14) . . ?
C7 C2 C1 109.80(15) . . ?
C7 C2 C3 121.45(17) . . ?
C3 C2 C1 128.74(17) . . ?
C2 C7 C8 111.53(15) . . ?
C6 C7 C8 127.66(16) . . ?
C6 C7 C2 120.81(17) . . ?
C19 C14 S1 118.77(14) . . ?
C15 C14 S1 120.54(13) . . ?
C15 C14 C19 120.50(17) . . ?
C8 C9 H00E 121.7 . . ?
C10 C9 C8 116.66(16) . . ?
C10 C9 H00E 121.7 . . ?
S002 C11 H00F 109.9 . . ?
O4 C11 S002 113.08(12) . . ?
O4 C11 H00F 109.9 . . ?
O4 C11 C10 108.16(14) . . ?
C10 C11 S002 105.94(12) . . ?
C10 C11 H00F 109.9 . . ?
C9 C10 C11 117.37(16) . . ?
C9 C10 H00G 121.3 . . ?
C11 C10 H00G 121.3 . . ?
C18 C17 C16 118.51(17) . . ?
C18 C17 C20 120.81(19) . . ?
C16 C17 C20 120.66(19) . . ?
C14 C19 H00I 120.5 . . ?
C18 C19 C14 118.98(17) . . ?
C18 C19 H00I 120.5 . . ?
C14 C15 H00J 120.3 . . ?
C16 C15 C14 119.49(17) . . ?
C16 C15 H00J 120.3 . . ?
C4 C5 H00K 119.2 . . ?
C4 C5 C6 121.50(19) . . ?
C6 C5 H00K 119.2 . . ?
C17 C18 H00L 119.3 . . ?
C19 C18 C17 121.46(18) . . ?
C19 C18 H00L 119.3 . . ?
C17 C16 H00M 119.5 . . ?
C15 C16 C17 120.95(18) . . ?
C15 C16 H00M 119.5 . . ?
C2 C3 H00N 121.2 . . ?
C4 C3 C2 117.58(19) . . ?
C4 C3 H00N 121.2 . . ?
C5 C4 H00O 119.6 . . ?
C3 C4 C5 120.87(18) . . ?
C3 C4 H00O 119.6 . . ?
O4 C12 C13 111.4(2) . . ?
O5 C12 O4 122.1(2) . . ?
O5 C12 C13 126.5(2) . . ?
C7 C6 C5 117.78(19) . . ?
C7 C6 H00Q 121.1 . . ?
C5 C6 H00Q 121.1 . . ?
C17 C20 H00A 109.5 . . ?
C17 C20 H00B 109.5 . . ?
C17 C20 H00C 109.5 . . ?
H00A C20 H00B 109.5 . . ?
H00A C20 H00C 109.5 . . ?
H00B C20 H00C 109.5 . . ?
C12 C13 H00D 109.5 . . ?
C12 C13 H00H 109.5 . . ?
C12 C13 H00P 109.5 . . ?
H00D C13 H00H 109.5 . . ?
H00D C13 H00P 109.5 . . ?
H00H C13 H00P 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
S1 N1 C1 O1 1.1(2) . . . . ?
S1 N1 C1 C2 -179.47(11) . . . . ?
S1 N1 C8 S002 -62.05(15) . . . . ?
S1 N1 C8 C7 179.67(11) . . . . ?
S1 N1 C8 C9 57.59(18) . . . . ?
S1 C14 C19 C18 -172.56(15) . . . . ?
S1 C14 C15 C16 173.13(15) . . . . ?
S002 C8 C7 C2 -116.72(14) . . . . ?
S002 C8 C7 C6 62.4(2) . . . . ?
S002 C8 C9 C10 4.2(2) . . . . ?
S002 C11 C10 C9 -8.2(2) . . . . ?
O3 S1 N1 C1 176.86(13) . . . . ?
O3 S1 N1 C8 -7.88(15) . . . . ?
O3 S1 C14 C19 17.24(16) . . . . ?
O3 S1 C14 C15 -157.75(15) . . . . ?
O2 S1 N1 C1 48.28(14) . . . . ?
O2 S1 N1 C8 -136.46(13) . . . . ?
O2 S1 C14 C19 148.77(14) . . . . ?
O2 S1 C14 C15 -26.23(17) . . . . ?
O1 C1 C2 C7 176.72(18) . . . . ?
O1 C1 C2 C3 -2.7(3) . . . . ?
O4 C11 C10 C9 -129.69(17) . . . . ?
N1 S1 C14 C19 -96.30(15) . . . . ?
N1 S1 C14 C15 88.70(16) . . . . ?
N1 C1 C2 C7 -2.69(18) . . . . ?
N1 C1 C2 C3 177.84(17) . . . . ?
N1 C8 C7 C2 2.88(17) . . . . ?
N1 C8 C7 C6 -178.01(17) . . . . ?
N1 C8 C9 C10 -119.82(17) . . . . ?
C1 N1 C8 S002 113.59(13) . . . . ?
C1 N1 C8 C7 -4.70(16) . . . . ?
C1 N1 C8 C9 -126.78(15) . . . . ?
C1 C2 C7 C8 -0.26(19) . . . . ?
C1 C2 C7 C6 -179.44(16) . . . . ?
C1 C2 C3 C4 178.93(17) . . . . ?
C8 S002 C11 O4 126.99(13) . . . . ?
C8 S002 C11 C10 8.71(13) . . . . ?
C8 N1 C1 O1 -174.70(16) . . . . ?
C8 N1 C1 C2 4.75(17) . . . . ?
C8 C7 C6 C5 -178.31(17) . . . . ?
C8 C9 C10 C11 2.7(2) . . . . ?
C2 C7 C6 C5 0.7(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C7 C8 C9 C10 126.17(18) . . . . ?
C7 C2 C3 C4 -0.5(3) . . . . ?
C14 S1 N1 C1 -67.55(14) . . . . ?
C14 S1 N1 C8 107.70(13) . . . . ?
C14 C19 C18 C17 -0.1(3) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C9 C8 C7 C2 124.69(16) . . . . ?
C9 C8 C7 C6 -56.2(2) . . . . ?
C11 S002 C8 N1 117.04(12) . . . . ?
C11 S002 C8 C7 -131.30(12) . . . . ?
C11 S002 C8 C9 -7.44(12) . . . . ?
C11 O4 C12 O5 -9.9(3) . . . . ?
C11 O4 C12 C13 170.09(17) . . . . ?
C19 C14 C15 C16 -1.8(3) . . . . ?
C15 C14 C19 C18 2.4(3) . . . . ?
C18 C17 C16 C15 3.5(3) . . . . ?
C16 C17 C18 C19 -2.8(3) . . . . ?
C3 C2 C7 C8 179.25(15) . . . . ?
C3 C2 C7 C6 0.1(3) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
C12 O4 C11 S002 61.34(18) . . . . ?
C12 O4 C11 C10 178.33(15) . . . . ?
C6 C5 C4 C3 0.7(3) . . . . ?
C20 C17 C18 C19 175.46(19) . . . . ?
C20 C17 C16 C15 -174.79(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
