# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_12345
_database_code_depnum_ccdc_archive 'CCDC 2092343'
loop_
_audit_author_name
_audit_author_address
'Aixi Luo Xiaoming Zhu'
;Hunan Normol University
China
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2021-04-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H18 N2 O3 S'
_chemical_formula_sum            'C19 H18 N2 O3 S'
_chemical_formula_weight         354.41
_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                   7.7587(5)
_cell_length_b                   18.0168(12)
_cell_length_c                   19.7560(13)
_cell_angle_alpha                104.844(2)
_cell_angle_beta                 98.140(2)
_cell_angle_gamma                92.385(2)
_cell_volume                     2633.8(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1259 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.9264.
The λ/2 correction factor is Not present.
;
_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             1116
_exptl_crystal_size_max          0.488
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42101
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.925
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6099
_reflns_number_total             9293
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.026
_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)+(0.0549P)²+0.9095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1243
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N00A(H00A), N2(H2), N00F(H00F), C00P(H00P), C00T(H00T), C00X(H00X), C4(H4),
 C00Z(H00Z), C010(H010), C013(H013), C015(H015), C016(H016), C019(H019), C3(H3),
  C7(H7), C6(H6), C01H(H01k), C01J(H01J), C16(H16), C01L(H01L), C01N(H01N),
 C17(H17), C18(H18), C01T(H01T), C01Z(H01Z), C021(H021), C023(H023)
2.b Idealised Me refined as rotating group:
 C018(H01d,H01e,H01f), C01G(H01g,H01h,H01i), C8(H8a,H8b,H8c), C10(H10a,H10b,
 H10c), C1(H1a,H1b,H1c), C01X(H01a,H01b,H01c), C01Y(H01m,H01o,H01p), C020(H02a,
 H02b,H02c), C022(H02d,H02e,H02f)
;
_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 0.35823(8) 0.59963(4) 0.78241(3) 0.03013(17) Uani 1 1 d . . . . .
S02 S -0.26178(8) 0.76719(4) 0.91036(3) 0.03221(18) Uani 1 1 d . . . . .
S03 S -0.19041(8) 0.92397(4) 0.42954(3) 0.03272(18) Uani 1 1 d . . . . .
O3 O 0.3351(2) 0.65870(9) 0.84501(8) 0.0367(4) Uani 1 1 d . . . . .
O2 O 0.4766(2) 0.54340(10) 0.79325(9) 0.0395(5) Uani 1 1 d . . . . .
O006 O -0.2149(2) 0.99802(9) 0.47543(9) 0.0401(5) Uani 1 1 d . . . . .
O007 O -0.2433(2) 0.70451(10) 0.85033(9) 0.0408(5) Uani 1 1 d . . . . .
O008 O -0.0847(2) 0.92404(10) 0.37541(9) 0.0427(5) Uani 1 1 d . . . . .
O009 O -0.3743(2) 0.82472(10) 0.89726(10) 0.0446(5) Uani 1 1 d . . . . .
N00A N -0.1701(3) 0.92951(12) 0.58641(10) 0.0344(5) Uani 1 1 d . . . . .
H00A H -0.172060 0.972410 0.574882 0.041 Uiso 1 1 calc R U . . .
N00B N -0.1191(3) 0.86351(11) 0.47130(10) 0.0318(5) Uani 1 1 d . . . . .
N00C N -0.3164(3) 0.74080(12) 0.97595(11) 0.0354(5) Uani 1 1 d . . . . .
N1 N 0.4116(3) 0.63210(12) 0.71971(10) 0.0323(5) Uani 1 1 d . . . . .
N2 N 0.3435(3) 0.76085(12) 0.76389(11) 0.0373(5) Uani 1 1 d . . . . .
H2 H 0.345234 0.753714 0.805380 0.045 Uiso 1 1 calc R U . . .
N00F N -0.2812(3) 0.60688(12) 0.93708(12) 0.0424(6) Uani 1 1 d . . . . .
H00F H -0.285622 0.609747 0.894085 0.051 Uiso 1 1 calc R U . . .
O00G O 0.0178(3) 0.69222(13) 0.50069(12) 0.0726(7) Uani 1 1 d . . . . .
O1 O 0.5230(3) 0.64439(15) 0.55327(12) 0.0839(8) Uani 1 1 d . . . . .
C00I C -0.0520(3) 0.81319(14) 0.94731(13) 0.0311(6) Uani 1 1 d . . . . .
C00J C -0.1954(3) 0.93016(14) 0.65440(13) 0.0330(6) Uani 1 1 d . . . . .
C11 C 0.3747(3) 0.70134(15) 0.71185(13) 0.0306(6) Uani 1 1 d . . . . .
C00L C -0.3994(3) 0.87969(14) 0.38840(13) 0.0313(6) Uani 1 1 d . . . . .
C00M C -0.1426(3) 0.86612(14) 0.53713(13) 0.0297(6) Uani 1 1 d . . . . .
C00N C -0.1829(3) 0.86198(14) 0.67592(13) 0.0330(6) Uani 1 1 d . . . . .
C00O C -0.1312(3) 0.79584(14) 0.55849(13) 0.0310(6) Uani 1 1 d . . . . .
C00P C 0.0938(3) 0.77235(15) 0.93908(14) 0.0373(7) Uani 1 1 d . . . . .
H00P H 0.083012 0.722119 0.910370 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1518(3) 0.55086(14) 0.74424(12) 0.0286(6) Uani 1 1 d . . . . .
C00R C -0.2923(3) 0.67201(16) 0.98716(14) 0.0366(6) Uani 1 1 d . . . . .
C00S C -0.1440(3) 0.79339(14) 0.62612(13) 0.0331(6) Uani 1 1 d . . . . .
C00T C -0.5363(3) 0.88925(15) 0.42698(14) 0.0370(6) Uani 1 1 d . . . . .
H00T H -0.520997 0.923263 0.471976 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3757(3) 0.71449(16) 0.64277(14) 0.0368(6) Uani 1 1 d . . . . .
C00V C -0.1142(4) 0.72571(15) 0.49995(14) 0.0382(7) Uani 1 1 d . . . . .
C15 C 0.3089(3) 0.83281(15) 0.75570(14) 0.0378(7) Uani 1 1 d . . . . .
C00X C -0.6949(4) 0.84828(16) 0.39855(14) 0.0409(7) Uani 1 1 d . . . . .
H00X H -0.786090 0.854628 0.424901 0.049 Uiso 1 1 calc R U . . .
C4 C 0.1399(4) 0.47932(15) 0.69658(15) 0.0434(7) Uani 1 1 d . . . . .
H4 H 0.240537 0.454940 0.687225 0.052 Uiso 1 1 calc R U . . .
C00Z C 0.2560(4) 0.80671(16) 0.97386(14) 0.0427(7) Uani 1 1 d . . . . .
H00Z H 0.353907 0.778997 0.968392 0.051 Uiso 1 1 calc R U . . .
C010 C -0.0345(4) 0.88746(16) 0.98993(16) 0.0487(8) Uani 1 1 d . . . . .
H010 H -0.132397 0.915133 0.995488 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3528(3) 0.78599(17) 0.63240(14) 0.0409(7) Uani 1 1 d . . . . .
C14 C 0.3148(3) 0.84717(16) 0.68965(15) 0.0403(7) Uani 1 1 d . . . . .
C013 C -0.4239(4) 0.83099(17) 0.32093(14) 0.0487(8) Uani 1 1 d . . . . .
H013 H -0.333298 0.825189 0.294308 0.058 Uiso 1 1 calc R U . . .
C014 C -0.7214(4) 0.79799(17) 0.33172(16) 0.0463(7) Uani 1 1 d . . . . .
C015 C -0.2141(4) 0.86492(17) 0.74492(14) 0.0442(7) Uani 1 1 d . . . . .
H015 H -0.207393 0.820659 0.760845 0.053 Uiso 1 1 calc R U . . .
C016 C -0.2332(4) 0.99820(16) 0.70000(14) 0.0475(8) Uani 1 1 d . . . . .
H016 H -0.238506 1.043245 0.685300 0.057 Uiso 1 1 calc R U . . .
C2 C -0.1726(4) 0.47903(18) 0.67631(15) 0.0465(7) Uani 1 1 d . . . . .
C018 C -0.1227(4) 0.72073(15) 0.64988(15) 0.0467(7) Uani 1 1 d . . . . .
H01D H -0.022126 0.728294 0.686049 0.070 Uiso 1 1 calc R U . . .
H01E H -0.107568 0.679132 0.610234 0.070 Uiso 1 1 calc R U . . .
H01F H -0.224879 0.708490 0.668491 0.070 Uiso 1 1 calc R U . . .
C019 C 0.1273(4) 0.92073(17) 1.02424(16) 0.0534(8) Uani 1 1 d . . . . .
H019 H 0.137370 0.970801 1.053253 0.064 Uiso 1 1 calc R U . . .
C01A C 0.2758(4) 0.88133(17) 1.01656(14) 0.0441(7) Uani 1 1 d . . . . .
C01B C -0.2830(4) 0.66620(17) 1.05851(15) 0.0485(8) Uani 1 1 d . . . . .
C3 C -0.0210(4) 0.44417(17) 0.66299(15) 0.0501(8) Uani 1 1 d . . . . .
H3 H -0.028122 0.396037 0.630676 0.060 Uiso 1 1 calc R U . . .
C7 C -0.1580(4) 0.55088(17) 0.72407(15) 0.0480(8) Uani 1 1 d . . . . .
H7 H -0.258559 0.575295 0.733572 0.058 Uiso 1 1 calc R U . . .
C9 C 0.3991(4) 0.64510(18) 0.58437(15) 0.0478(8) Uani 1 1 d . . . . .
C6 C 0.0013(3) 0.58666(15) 0.75755(14) 0.0397(7) Uani 1 1 d . . . . .
H6 H 0.008639 0.635137 0.789316 0.048 Uiso 1 1 calc R U . . .
C01G C -0.2662(4) 0.69740(16) 0.44282(15) 0.0476(8) Uani 1 1 d . . . . .
H01G H -0.322212 0.651560 0.448946 0.071 Uiso 1 1 calc R U . . .
H01H H -0.227096 0.686038 0.397572 0.071 Uiso 1 1 calc R U . . .
H01I H -0.347718 0.736292 0.444995 0.071 Uiso 1 1 calc R U . . .
C01H C -0.2540(4) 0.93131(18) 0.78893(15) 0.0519(8) Uani 1 1 d . . . . .
H01K H -0.275802 0.931753 0.834122 0.062 Uiso 1 1 calc R U . . .
C01I C -0.2633(4) 0.53542(17) 0.94998(17) 0.0494(8) Uani 1 1 d . . . . .
C01J C 0.2788(4) 0.92147(18) 0.68341(19) 0.0550(9) Uani 1 1 d . . . . .
H01J H 0.282127 0.933202 0.640407 0.066 Uiso 1 1 calc R U . . .
C16 C 0.2694(4) 0.88956(16) 0.81292(16) 0.0489(8) Uani 1 1 d . . . . .
H16 H 0.267240 0.879203 0.856569 0.059 Uiso 1 1 calc R U . . .
C01L C -0.2623(4) 0.99804(18) 0.76666(15) 0.0552(8) Uani 1 1 d . . . . .
H01L H -0.287961 1.043267 0.797312 0.066 Uiso 1 1 calc R U . . .
C8 C 0.2630(4) 0.57908(17) 0.56322(16) 0.0567(8) Uani 1 1 d . . . . .
H8A H 0.199364 0.580083 0.601678 0.085 Uiso 1 1 calc R U . . .
H8B H 0.317925 0.531625 0.551929 0.085 Uiso 1 1 calc R U . . .
H8C H 0.184193 0.582995 0.522440 0.085 Uiso 1 1 calc R U . . .
C01N C -0.5841(4) 0.79105(18) 0.29343(16) 0.0583(9) Uani 1 1 d . . . . .
H01N H -0.600532 0.758437 0.247769 0.070 Uiso 1 1 calc R U . . .
C01O C -0.2563(4) 0.52940(18) 1.01962(18) 0.0566(9) Uani 1 1 d . . . . .
C17 C 0.2339(4) 0.96058(17) 0.80414(18) 0.0570(9) Uani 1 1 d . . . . .
H17 H 0.205948 0.998449 0.841851 0.068 Uiso 1 1 calc R U . . .
C18 C 0.2392(4) 0.97636(19) 0.7395(2) 0.0630(10) Uani 1 1 d . . . . .
H18 H 0.215560 1.024936 0.734288 0.076 Uiso 1 1 calc R U . . .
C10 C 0.3627(4) 0.80178(19) 0.56166(16) 0.0599(9) Uani 1 1 d . . . . .
H10A H 0.464190 0.835939 0.565701 0.090 Uiso 1 1 calc R U . . .
H10B H 0.259893 0.825215 0.547217 0.090 Uiso 1 1 calc R U . . .
H10C H 0.370445 0.754228 0.526999 0.090 Uiso 1 1 calc R U . . .
C01S C -0.2643(4) 0.5978(2) 1.07516(17) 0.0586(9) Uani 1 1 d . . . . .
C01T C -0.2541(5) 0.47152(18) 0.8940(2) 0.0675(10) Uani 1 1 d . . . . .
H01T H -0.256435 0.476564 0.848156 0.081 Uiso 1 1 calc R U . . .
O01U O -0.4124(5) 0.75434(19) 1.14193(17) 0.1322(13) Uani 1 1 d . . . . .
C01V C -0.2868(6) 0.7411(2) 1.11335(18) 0.0749(11) Uani 1 1 d . . . . .
C1 C -0.3490(4) 0.4393(2) 0.63997(19) 0.0803(12) Uani 1 1 d . . . . .
H1A H -0.408140 0.470555 0.612821 0.121 Uiso 1 1 calc R U . . .
H1B H -0.417247 0.431863 0.674971 0.121 Uiso 1 1 calc R U . . .
H1C H -0.333895 0.390231 0.609001 0.121 Uiso 1 1 calc R U . . .
C01X C 0.4533(4) 0.9177(2) 1.05428(18) 0.0705(10) Uani 1 1 d . . . . .
H01A H 0.488137 0.896744 1.093718 0.106 Uiso 1 1 calc R U . . .
H01B H 0.448463 0.972354 1.071113 0.106 Uiso 1 1 calc R U . . .
H01C H 0.536394 0.907073 1.022070 0.106 Uiso 1 1 calc R U . . .
C01Y C -0.8951(4) 0.7528(2) 0.30218(19) 0.0752(11) Uani 1 1 d . . . . .
H01M H -0.946805 0.741392 0.340089 0.113 Uiso 1 1 calc R U . . .
H01O H -0.878503 0.705587 0.268747 0.113 Uiso 1 1 calc R U . . .
H01P H -0.970747 0.782581 0.278835 0.113 Uiso 1 1 calc R U . . .
C01Z C -0.2414(5) 0.4553(2) 1.0300(2) 0.0820(13) Uani 1 1 d . . . . .
H01Z H -0.235365 0.449104 1.075586 0.098 Uiso 1 1 calc R U . . .
C020 C -0.2482(5) 0.5935(2) 1.15116(18) 0.0890(13) Uani 1 1 d . . . . .
H02A H -0.345482 0.561752 1.156305 0.134 Uiso 1 1 calc R U . . .
H02B H -0.247504 0.644309 1.181881 0.134 Uiso 1 1 calc R U . . .
H02C H -0.141428 0.571551 1.163586 0.134 Uiso 1 1 calc R U . . .
C021 C -0.2414(5) 0.4005(2) 0.9077(3) 0.0911(14) Uani 1 1 d . . . . .
H021 H -0.236563 0.357055 0.870663 0.109 Uiso 1 1 calc R U . . .
C022 C -0.1276(6) 0.7963(2) 1.13114(19) 0.1031(15) Uani 1 1 d . . . . .
H02D H -0.153631 0.845290 1.159065 0.155 Uiso 1 1 calc R U . . .
H02E H -0.091641 0.802345 1.088182 0.155 Uiso 1 1 calc R U . . .
H02F H -0.035158 0.776678 1.157587 0.155 Uiso 1 1 calc R U . . .
C023 C -0.2359(6) 0.3932(2) 0.9755(3) 0.0964(15) Uani 1 1 d . . . . .
H023 H -0.228164 0.344854 0.983889 0.116 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 1.4486(17) . ?
S1 O2 1.4312(17) . ?
S1 N1 1.595(2) . ?
S1 C5 1.763(2) . ?
S02 O007 1.4415(18) . ?
S02 O009 1.4327(18) . ?
S02 N00C 1.593(2) . ?
S02 C00I 1.763(3) . ?
S03 O006 1.4449(17) . ?
S03 O008 1.4369(18) . ?
S03 N00B 1.598(2) . ?
S03 C00L 1.764(3) . ?
N00A H00A 0.8600 . ?
N00A C00J 1.382(3) . ?
N00A C00M 1.344(3) . ?
N00B C00M 1.328(3) . ?
N00C C00R 1.330(3) . ?
N1 C11 1.334(3) . ?
N2 H2 0.8600 . ?
N2 C11 1.339(3) . ?
N2 C15 1.380(3) . ?
N00F H00F 0.8600 . ?
N00F C00R 1.342(3) . ?
N00F C01I 1.384(3) . ?
O00G C00V 1.211(3) . ?
O1 C9 1.211(3) . ?
C00I C00P 1.382(3) . ?
C00I C010 1.376(3) . ?
C00J C00N 1.402(3) . ?
C00J C016 1.392(4) . ?
C11 C12 1.445(3) . ?
C00L C00T 1.384(3) . ?
C00L C013 1.378(3) . ?
C00M C00O 1.436(3) . ?
C00N C00S 1.442(3) . ?
C00N C015 1.406(3) . ?
C00O C00S 1.365(3) . ?
C00O C00V 1.503(4) . ?
C00P H00P 0.9300 . ?
C00P C00Z 1.383(4) . ?
C5 C4 1.378(3) . ?
C5 C6 1.382(3) . ?
C00R C01B 1.432(4) . ?
C00S C018 1.508(3) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.376(4) . ?
C12 C13 1.370(4) . ?
C12 C9 1.505(4) . ?
C00V C01G 1.484(4) . ?
C15 C14 1.400(4) . ?
C15 C16 1.396(4) . ?
C00X H00X 0.9300 . ?
C00X C014 1.379(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.372(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C01A 1.381(4) . ?
C010 H010 0.9300 . ?
C010 C019 1.372(4) . ?
C13 C14 1.436(4) . ?
C13 C10 1.508(4) . ?
C14 C01J 1.411(4) . ?
C013 H013 0.9300 . ?
C013 C01N 1.375(4) . ?
C014 C01N 1.383(4) . ?
C014 C01Y 1.504(4) . ?
C015 H015 0.9300 . ?
C015 C01H 1.363(4) . ?
C016 H016 0.9300 . ?
C016 C01L 1.368(4) . ?
C2 C3 1.383(4) . ?
C2 C7 1.382(4) . ?
C2 C1 1.510(4) . ?
C018 H01D 0.9600 . ?
C018 H01E 0.9600 . ?
C018 H01F 0.9600 . ?
C019 H019 0.9300 . ?
C019 C01A 1.385(4) . ?
C01A C01X 1.505(4) . ?
C01B C01S 1.363(4) . ?
C01B C01V 1.503(5) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.366(4) . ?
C9 C8 1.490(4) . ?
C6 H6 0.9300 . ?
C01G H01G 0.9600 . ?
C01G H01H 0.9600 . ?
C01G H01I 0.9600 . ?
C01H H01K 0.9300 . ?
C01H C01L 1.383(4) . ?
C01I C01O 1.401(4) . ?
C01I C01T 1.390(4) . ?
C01J H01J 0.9300 . ?
C01J C18 1.365(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(4) . ?
C01L H01L 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C01N H01N 0.9300 . ?
C01O C01S 1.435(5) . ?
C01O C01Z 1.409(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C01S C020 1.511(4) . ?
C01T H01T 0.9300 . ?
C01T C021 1.379(5) . ?
O01U C01V 1.196(5) . ?
C01V C022 1.494(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C01X H01A 0.9600 . ?
C01X H01B 0.9600 . ?
C01X H01C 0.9600 . ?
C01Y H01M 0.9600 . ?
C01Y H01O 0.9600 . ?
C01Y H01P 0.9600 . ?
C01Z H01Z 0.9300 . ?
C01Z C023 1.346(5) . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 H021 0.9300 . ?
C021 C023 1.375(6) . ?
C022 H02D 0.9600 . ?
C022 H02E 0.9600 . ?
C022 H02F 0.9600 . ?
C023 H023 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 N1 114.25(11) . . ?
O3 S1 C5 107.57(11) . . ?
O2 S1 O3 116.31(11) . . ?
O2 S1 N1 107.54(11) . . ?
O2 S1 C5 107.93(11) . . ?
N1 S1 C5 102.14(11) . . ?
O007 S02 N00C 114.29(11) . . ?
O007 S02 C00I 107.75(12) . . ?
O009 S02 O007 116.99(11) . . ?
O009 S02 N00C 107.55(11) . . ?
O009 S02 C00I 107.99(12) . . ?
N00C S02 C00I 100.90(11) . . ?
O006 S03 N00B 113.68(11) . . ?
O006 S03 C00L 107.35(11) . . ?
O008 S03 O006 116.85(11) . . ?
O008 S03 N00B 107.84(11) . . ?
O008 S03 C00L 108.47(11) . . ?
N00B S03 C00L 101.42(11) . . ?
C00J N00A H00A 117.9 . . ?
C00M N00A H00A 117.9 . . ?
C00M N00A C00J 124.2(2) . . ?
C00M N00B S03 123.91(18) . . ?
C00R N00C S02 124.38(19) . . ?
C11 N1 S1 123.28(18) . . ?
C11 N2 H2 117.7 . . ?
C11 N2 C15 124.6(2) . . ?
C15 N2 H2 117.7 . . ?
C00R N00F H00F 117.8 . . ?
C00R N00F C01I 124.4(2) . . ?
C01I N00F H00F 117.8 . . ?
C00P C00I S02 120.0(2) . . ?
C010 C00I S02 120.0(2) . . ?
C010 C00I C00P 119.8(2) . . ?
N00A C00J C00N 119.1(2) . . ?
N00A C00J C016 119.5(2) . . ?
C016 C00J C00N 121.4(2) . . ?
N1 C11 N2 124.9(2) . . ?
N1 C11 C12 117.8(2) . . ?
N2 C11 C12 117.2(2) . . ?
C00T C00L S03 119.05(19) . . ?
C013 C00L S03 120.8(2) . . ?
C013 C00L C00T 119.9(3) . . ?
N00A C00M C00O 117.0(2) . . ?
N00B C00M N00A 125.6(2) . . ?
N00B C00M C00O 117.3(2) . . ?
C00J C00N C00S 118.7(2) . . ?
C00J C00N C015 117.1(2) . . ?
C015 C00N C00S 124.2(2) . . ?
C00M C00O C00V 114.7(2) . . ?
C00S C00O C00M 121.8(2) . . ?
C00S C00O C00V 123.4(2) . . ?
C00I C00P H00P 120.3 . . ?
C00I C00P C00Z 119.5(2) . . ?
C00Z C00P H00P 120.3 . . ?
C4 C5 S1 120.05(19) . . ?
C4 C5 C6 119.6(2) . . ?
C6 C5 S1 120.15(19) . . ?
N00C C00R N00F 125.7(2) . . ?
N00C C00R C01B 117.3(3) . . ?
N00F C00R C01B 117.0(2) . . ?
C00N C00S C018 119.0(2) . . ?
C00O C00S C00N 119.0(2) . . ?
C00O C00S C018 122.0(2) . . ?
C00L C00T H00T 120.1 . . ?
C00X C00T C00L 119.8(2) . . ?
C00X C00T H00T 120.1 . . ?
C11 C12 C9 115.8(2) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 C9 123.4(2) . . ?
O00G C00V C00O 120.8(2) . . ?
O00G C00V C01G 121.2(3) . . ?
C01G C00V C00O 118.0(2) . . ?
N2 C15 C14 118.8(3) . . ?
N2 C15 C16 119.8(2) . . ?
C16 C15 C14 121.5(3) . . ?
C00T C00X H00X 119.4 . . ?
C00T C00X C014 121.2(3) . . ?
C014 C00X H00X 119.4 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C00P C00Z H00Z 119.3 . . ?
C01A C00Z C00P 121.4(3) . . ?
C01A C00Z H00Z 119.3 . . ?
C00I C010 H010 120.0 . . ?
C019 C010 C00I 120.1(3) . . ?
C019 C010 H010 120.0 . . ?
C12 C13 C14 119.5(2) . . ?
C12 C13 C10 121.5(3) . . ?
C14 C13 C10 119.0(3) . . ?
C15 C14 C13 118.9(2) . . ?
C15 C14 C01J 117.1(3) . . ?
C01J C14 C13 124.0(3) . . ?
C00L C013 H013 120.4 . . ?
C01N C013 C00L 119.2(3) . . ?
C01N C013 H013 120.4 . . ?
C00X C014 C01N 117.9(3) . . ?
C00X C014 C01Y 120.3(3) . . ?
C01N C014 C01Y 121.8(3) . . ?
C00N C015 H015 119.3 . . ?
C01H C015 C00N 121.3(3) . . ?
C01H C015 H015 119.3 . . ?
C00J C016 H016 120.4 . . ?
C01L C016 C00J 119.3(3) . . ?
C01L C016 H016 120.4 . . ?
C3 C2 C1 120.8(3) . . ?
C7 C2 C3 118.2(3) . . ?
C7 C2 C1 121.0(3) . . ?
C00S C018 H01D 109.5 . . ?
C00S C018 H01E 109.5 . . ?
C00S C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C010 C019 H019 119.3 . . ?
C010 C019 C01A 121.4(3) . . ?
C01A C019 H019 119.3 . . ?
C00Z C01A C019 117.9(3) . . ?
C00Z C01A C01X 120.7(3) . . ?
C019 C01A C01X 121.4(3) . . ?
C00R C01B C01V 115.2(3) . . ?
C01S C01B C00R 121.8(3) . . ?
C01S C01B C01V 122.9(3) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
O1 C9 C12 120.4(3) . . ?
O1 C9 C8 120.6(3) . . ?
C8 C9 C12 118.9(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C00V C01G H01G 109.5 . . ?
C00V C01G H01H 109.5 . . ?
C00V C01G H01I 109.5 . . ?
H01G C01G H01H 109.5 . . ?
H01G C01G H01I 109.5 . . ?
H01H C01G H01I 109.5 . . ?
C015 C01H H01K 119.9 . . ?
C015 C01H C01L 120.3(3) . . ?
C01L C01H H01K 119.9 . . ?
N00F C01I C01O 118.8(3) . . ?
N00F C01I C01T 119.6(3) . . ?
C01T C01I C01O 121.6(3) . . ?
C14 C01J H01J 119.5 . . ?
C18 C01J C14 121.0(3) . . ?
C18 C01J H01J 119.5 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.3 . . ?
C016 C01L C01H 120.7(3) . . ?
C016 C01L H01L 119.7 . . ?
C01H C01L H01L 119.7 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C013 C01N C014 121.9(3) . . ?
C013 C01N H01N 119.0 . . ?
C014 C01N H01N 119.0 . . ?
C01I C01O C01S 118.8(3) . . ?
C01I C01O C01Z 116.8(3) . . ?
C01Z C01O C01S 124.4(3) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C01J C18 C17 120.7(3) . . ?
C01J C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C13 C10 H10A 109.5 . . ?
C13 C10 H10B 109.5 . . ?
C13 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C01B C01S C01O 119.2(3) . . ?
C01B C01S C020 120.9(3) . . ?
C01O C01S C020 119.8(3) . . ?
C01I C01T H01T 120.7 . . ?
C021 C01T C01I 118.6(4) . . ?
C021 C01T H01T 120.7 . . ?
O01U C01V C01B 120.3(4) . . ?
O01U C01V C022 122.3(4) . . ?
C022 C01V C01B 117.4(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C01A C01X H01A 109.5 . . ?
C01A C01X H01B 109.5 . . ?
C01A C01X H01C 109.5 . . ?
H01A C01X H01B 109.5 . . ?
H01A C01X H01C 109.5 . . ?
H01B C01X H01C 109.5 . . ?
C014 C01Y H01M 109.5 . . ?
C014 C01Y H01O 109.5 . . ?
C014 C01Y H01P 109.5 . . ?
H01M C01Y H01O 109.5 . . ?
H01M C01Y H01P 109.5 . . ?
H01O C01Y H01P 109.5 . . ?
C01O C01Z H01Z 119.2 . . ?
C023 C01Z C01O 121.5(4) . . ?
C023 C01Z H01Z 119.2 . . ?
C01S C020 H02A 109.5 . . ?
C01S C020 H02B 109.5 . . ?
C01S C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01T C021 H021 119.7 . . ?
C023 C021 C01T 120.6(4) . . ?
C023 C021 H021 119.7 . . ?
C01V C022 H02D 109.5 . . ?
C01V C022 H02E 109.5 . . ?
C01V C022 H02F 109.5 . . ?
H02D C022 H02E 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C01Z C023 C021 120.8(4) . . ?
C01Z C023 H023 119.6 . . ?
C021 C023 H023 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C11 N2 23.0(3) . . . . ?
S1 N1 C11 C12 -159.82(18) . . . . ?
S1 C5 C4 C3 -175.1(2) . . . . ?
S1 C5 C6 C7 175.5(2) . . . . ?
S02 N00C C00R N00F -25.9(4) . . . . ?
S02 N00C C00R C01B 156.3(2) . . . . ?
S02 C00I C00P C00Z -173.8(2) . . . . ?
S02 C00I C010 C019 173.7(2) . . . . ?
S03 N00B C00M N00A -24.9(3) . . . . ?
S03 N00B C00M C00O 157.57(18) . . . . ?
S03 C00L C00T C00X -172.68(19) . . . . ?
S03 C00L C013 C01N 173.0(2) . . . . ?
O3 S1 N1 C11 -24.7(2) . . . . ?
O3 S1 C5 C4 -161.9(2) . . . . ?
O3 S1 C5 C6 23.3(2) . . . . ?
O2 S1 N1 C11 -155.44(19) . . . . ?
O2 S1 C5 C4 -35.6(2) . . . . ?
O2 S1 C5 C6 149.5(2) . . . . ?
O006 S03 N00B C00M 25.2(2) . . . . ?
O006 S03 C00L C00T -37.2(2) . . . . ?
O006 S03 C00L C013 148.2(2) . . . . ?
O007 S02 N00C C00R 21.7(3) . . . . ?
O007 S02 C00I C00P -26.6(2) . . . . ?
O007 S02 C00I C010 159.6(2) . . . . ?
O008 S03 N00B C00M 156.43(19) . . . . ?
O008 S03 C00L C00T -164.3(2) . . . . ?
O008 S03 C00L C013 21.1(3) . . . . ?
O009 S02 N00C C00R 153.4(2) . . . . ?
O009 S02 C00I C00P -153.8(2) . . . . ?
O009 S02 C00I C010 32.4(2) . . . . ?
N00A C00J C00N C00S 0.0(4) . . . . ?
N00A C00J C00N C015 -178.4(2) . . . . ?
N00A C00J C016 C01L 178.4(3) . . . . ?
N00A C00M C00O C00S -1.3(4) . . . . ?
N00A C00M C00O C00V 175.5(2) . . . . ?
N00B S03 C00L C00T 82.3(2) . . . . ?
N00B S03 C00L C013 -92.3(2) . . . . ?
N00B C00M C00O C00S 176.4(2) . . . . ?
N00B C00M C00O C00V -6.8(3) . . . . ?
N00C S02 C00I C00P 93.5(2) . . . . ?
N00C S02 C00I C010 -80.3(2) . . . . ?
N00C C00R C01B C01S 177.8(3) . . . . ?
N00C C00R C01B C01V -4.9(4) . . . . ?
N1 S1 C5 C4 77.6(2) . . . . ?
N1 S1 C5 C6 -97.3(2) . . . . ?
N1 C11 C12 C13 -174.7(2) . . . . ?
N1 C11 C12 C9 6.6(3) . . . . ?
N2 C11 C12 C13 2.6(4) . . . . ?
N2 C11 C12 C9 -176.1(2) . . . . ?
N2 C15 C14 C13 1.4(4) . . . . ?
N2 C15 C14 C01J -179.9(2) . . . . ?
N2 C15 C16 C17 -179.5(3) . . . . ?
N00F C00R C01B C01S -0.2(4) . . . . ?
N00F C00R C01B C01V 177.0(3) . . . . ?
N00F C01I C01O C01S -1.3(4) . . . . ?
N00F C01I C01O C01Z 178.8(3) . . . . ?
N00F C01I C01T C021 -178.1(3) . . . . ?
C00I S02 N00C C00R -93.6(2) . . . . ?
C00I C00P C00Z C01A -0.3(4) . . . . ?
C00I C010 C019 C01A 0.6(5) . . . . ?
C00J N00A C00M N00B 179.5(2) . . . . ?
C00J N00A C00M C00O -3.0(4) . . . . ?
C00J C00N C00S C00O -4.0(4) . . . . ?
C00J C00N C00S C018 177.4(2) . . . . ?
C00J C00N C015 C01H -0.2(4) . . . . ?
C00J C016 C01L C01H 0.2(5) . . . . ?
C11 N2 C15 C14 -3.4(4) . . . . ?
C11 N2 C15 C16 176.7(2) . . . . ?
C11 C12 C13 C14 -4.5(4) . . . . ?
C11 C12 C13 C10 176.8(2) . . . . ?
C11 C12 C9 O1 -119.4(3) . . . . ?
C11 C12 C9 C8 63.5(3) . . . . ?
C00L S03 N00B C00M -89.7(2) . . . . ?
C00L C00T C00X C014 -0.6(4) . . . . ?
C00L C013 C01N C014 -0.4(5) . . . . ?
C00M N00A C00J C00N 3.6(4) . . . . ?
C00M N00A C00J C016 -176.2(2) . . . . ?
C00M C00O C00S C00N 4.6(4) . . . . ?
C00M C00O C00S C018 -176.7(2) . . . . ?
C00M C00O C00V O00G 114.1(3) . . . . ?
C00M C00O C00V C01G -68.0(3) . . . . ?
C00N C00J C016 C01L -1.4(4) . . . . ?
C00N C015 C01H C01L -0.9(5) . . . . ?
C00P C00I C010 C019 -0.1(4) . . . . ?
C00P C00Z C01A C019 0.7(4) . . . . ?
C00P C00Z C01A C01X 179.7(3) . . . . ?
C5 S1 N1 C11 91.1(2) . . . . ?
C5 C4 C3 C2 -0.4(4) . . . . ?
C00R N00F C01I C01O 0.2(4) . . . . ?
C00R N00F C01I C01T 179.6(3) . . . . ?
C00R C01B C01S C01O -0.9(5) . . . . ?
C00R C01B C01S C020 177.8(3) . . . . ?
C00R C01B C01V O01U 109.5(4) . . . . ?
C00R C01B C01V C022 -71.9(4) . . . . ?
C00S C00N C015 C01H -178.5(3) . . . . ?
C00S C00O C00V O00G -69.2(4) . . . . ?
C00S C00O C00V C01G 108.7(3) . . . . ?
C00T C00L C013 C01N -1.5(4) . . . . ?
C00T C00X C014 C01N -1.2(4) . . . . ?
C00T C00X C014 C01Y 179.0(3) . . . . ?
C12 C13 C14 C15 2.5(4) . . . . ?
C12 C13 C14 C01J -176.1(3) . . . . ?
C00V C00O C00S C00N -171.9(2) . . . . ?
C00V C00O C00S C018 6.8(4) . . . . ?
C15 N2 C11 N1 178.6(2) . . . . ?
C15 N2 C11 C12 1.5(4) . . . . ?
C15 C14 C01J C18 -0.3(4) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C00X C014 C01N C013 1.7(5) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C010 C00I C00P C00Z 0.0(4) . . . . ?
C010 C019 C01A C00Z -0.9(4) . . . . ?
C010 C019 C01A C01X -179.9(3) . . . . ?
C13 C12 C9 O1 61.9(4) . . . . ?
C13 C12 C9 C8 -115.2(3) . . . . ?
C13 C14 C01J C18 178.3(3) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C14 C01J C18 C17 0.2(5) . . . . ?
C013 C00L C00T C00X 1.9(4) . . . . ?
C015 C00N C00S C00O 174.3(2) . . . . ?
C015 C00N C00S C018 -4.4(4) . . . . ?
C015 C01H C01L C016 0.9(5) . . . . ?
C016 C00J C00N C00S 179.8(2) . . . . ?
C016 C00J C00N C015 1.4(4) . . . . ?
C2 C7 C6 C5 -0.4(4) . . . . ?
C3 C2 C7 C6 -0.2(4) . . . . ?
C7 C2 C3 C4 0.6(5) . . . . ?
C9 C12 C13 C14 174.1(2) . . . . ?
C9 C12 C13 C10 -4.6(4) . . . . ?
C6 C5 C4 C3 -0.2(4) . . . . ?
C01I N00F C00R N00C -177.2(3) . . . . ?
C01I N00F C00R C01B 0.6(4) . . . . ?
C01I C01O C01S C01B 1.7(5) . . . . ?
C01I C01O C01S C020 -177.0(3) . . . . ?
C01I C01O C01Z C023 -0.6(5) . . . . ?
C01I C01T C021 C023 -0.8(6) . . . . ?
C16 C15 C14 C13 -178.8(2) . . . . ?
C16 C15 C14 C01J -0.1(4) . . . . ?
C16 C17 C18 C01J 0.4(5) . . . . ?
C01O C01I C01T C021 1.4(5) . . . . ?
C01O C01Z C023 C021 1.2(7) . . . . ?
C10 C13 C14 C15 -178.8(2) . . . . ?
C10 C13 C14 C01J 2.6(4) . . . . ?
C01S C01B C01V O01U -73.3(5) . . . . ?
C01S C01B C01V C022 105.3(4) . . . . ?
C01S C01O C01Z C023 179.5(4) . . . . ?
C01T C01I C01O C01S 179.2(3) . . . . ?
C01T C01I C01O C01Z -0.7(5) . . . . ?
C01T C021 C023 C01Z -0.5(7) . . . . ?
C01V C01B C01S C01O -178.0(3) . . . . ?
C01V C01B C01S C020 0.8(5) . . . . ?
C1 C2 C3 C4 -179.0(3) . . . . ?
C1 C2 C7 C6 179.4(3) . . . . ?
C01Y C014 C01N C013 -178.5(3) . . . . ?
C01Z C01O C01S C01B -178.4(3) . . . . ?
C01Z C01O C01S C020 2.9(5) . . . . ?

_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_mo_052302_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2092350'
loop_
_audit_author_name
_audit_author_address
'Aixi Luo Xiaoming Zhu'
;Hunan Normol University
China
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2021-05-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 N2 O4 S'
_chemical_formula_sum            'C20 H23 N2 O4 S'
_chemical_formula_weight         387.46
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.074(19)
_cell_length_b                   7.648(4)
_cell_length_c                   16.250(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.766(6)
_cell_angle_gamma                90
_cell_volume                     3817(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.640
_cell_measurement_theta_min      2.490
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1472 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.8384.
The λ/2 correction factor is Not present.
;
_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    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25482
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.722
_diffrn_reflns_theta_min         2.528
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3708
_reflns_number_total             4399
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.044
_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     249
_refine_ls_number_reflns         4399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0391
_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)+(0.0582P)²+2.3368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1114
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C4(H4), C15(H15), C16(H16), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.39303(2) 0.74950(4) 0.50644(2) 0.03182(11) Uani 1 1 d . . . . .
O1 O 0.32788(4) 0.81913(16) 0.68183(8) 0.0506(3) Uani 1 1 d . . . . .
O2 O 0.38079(4) 0.42287(15) 0.78263(7) 0.0436(3) Uani 1 1 d . . . . .
H2 H 0.378450 0.333779 0.808586 0.065 Uiso 1 1 calc R U . . .
O3 O 0.40718(4) 0.87028(15) 0.57969(7) 0.0438(3) Uani 1 1 d . . . . .
O4 O 0.39005(4) 0.81901(15) 0.42158(7) 0.0427(3) Uani 1 1 d . . . . .
N1 N 0.34554(4) 0.66646(16) 0.48932(7) 0.0323(3) Uani 1 1 d . . . . .
N2 N 0.29420(3) 0.53167(15) 0.52867(7) 0.0308(2) Uani 1 1 d . . . . .
C1 C 0.23214(5) 0.4692(2) 0.57255(12) 0.0428(4) Uani 1 1 d . . . . .
H1 H 0.213162 0.514189 0.518982 0.051 Uiso 1 1 calc R U . . .
C2 C 0.21625(5) 0.4030(2) 0.63438(13) 0.0530(4) Uani 1 1 d . . . . .
H2A H 0.186448 0.403748 0.621994 0.064 Uiso 1 1 calc R U . . .
C3 C 0.24437(6) 0.3359(3) 0.71416(12) 0.0530(4) Uani 1 1 d . . . . .
H3 H 0.233435 0.289229 0.754533 0.064 Uiso 1 1 calc R U . . .
C4 C 0.28909(5) 0.3385(2) 0.73385(10) 0.0434(4) Uani 1 1 d . . . . .
H4 H 0.307915 0.295121 0.787956 0.052 Uiso 1 1 calc R U . . .
C5 C 0.30596(4) 0.40524(18) 0.67353(9) 0.0309(3) Uani 1 1 d . . . . .
C6 C 0.27711(4) 0.46735(18) 0.59197(9) 0.0311(3) Uani 1 1 d . . . . .
C7 C 0.26534(5) 0.5367(2) 0.43460(10) 0.0440(4) Uani 1 1 d . . . . .
H7A H 0.244340 0.444096 0.422593 0.066 Uiso 1 1 calc R U . . .
H7B H 0.282317 0.522138 0.398297 0.066 Uiso 1 1 calc R U . . .
H7C H 0.250536 0.647208 0.421571 0.066 Uiso 1 1 calc R U . . .
C8 C 0.33509(4) 0.59444(16) 0.55259(8) 0.0269(3) Uani 1 1 d . . . . .
C9 C 0.36493(4) 0.57625(17) 0.64916(8) 0.0267(3) Uani 1 1 d . . . . .
H9 H 0.394882 0.566841 0.651459 0.032 Uiso 1 1 calc R U . . .
C10 C 0.35453(4) 0.40763(17) 0.69081(8) 0.0298(3) Uani 1 1 d . . . . .
C11 C 0.36700(5) 0.24440(19) 0.65128(11) 0.0420(4) Uani 1 1 d . . . . .
H11A H 0.397578 0.247206 0.662253 0.063 Uiso 1 1 calc R U . . .
H11B H 0.350773 0.241499 0.588558 0.063 Uiso 1 1 calc R U . . .
H11C H 0.360461 0.141989 0.678198 0.063 Uiso 1 1 calc R U . . .
C12 C 0.36196(4) 0.74229(18) 0.70074(9) 0.0316(3) Uani 1 1 d . . . . .
C13 C 0.40295(6) 0.8032(2) 0.77326(10) 0.0470(4) Uani 1 1 d . . . . .
H13A H 0.422217 0.852953 0.747599 0.070 Uiso 1 1 calc R U . . .
H13B H 0.416938 0.705735 0.809999 0.070 Uiso 1 1 calc R U . . .
H13C H 0.395875 0.889933 0.808491 0.070 Uiso 1 1 calc R U . . .
C14 C 0.42980(4) 0.56981(19) 0.53422(10) 0.0349(3) Uani 1 1 d . . . . .
C15 C 0.41713(5) 0.4107(2) 0.49104(10) 0.0433(4) Uani 1 1 d . . . . .
H15 H 0.390653 0.401073 0.443678 0.052 Uiso 1 1 calc R U . . .
C16 C 0.44421(6) 0.2659(2) 0.51890(12) 0.0480(4) Uani 1 1 d . . . . .
H16 H 0.435395 0.158838 0.490795 0.058 Uiso 1 1 calc R U . . .
C17 C 0.48442(5) 0.2793(2) 0.58850(13) 0.0501(4) Uani 1 1 d . . . . .
C18 C 0.49711(6) 0.4408(3) 0.62812(16) 0.0665(6) Uani 1 1 d . . . . .
H18 H 0.524383 0.452434 0.672932 0.080 Uiso 1 1 calc R U . . .
C19 C 0.47002(5) 0.5861(2) 0.60248(14) 0.0562(5) Uani 1 1 d . . . . .
H19 H 0.478797 0.692927 0.630804 0.067 Uiso 1 1 calc R U . . .
C20 C 0.51311(7) 0.1196(3) 0.62150(18) 0.0758(7) Uani 1 1 d . . . . .
H20A H 0.497070 0.016437 0.594804 0.114 Uiso 1 1 calc R U . . .
H20B H 0.522124 0.111862 0.684755 0.114 Uiso 1 1 calc R U . . .
H20C H 0.538296 0.129494 0.605838 0.114 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 1.4409(12) . ?
S1 O4 1.4467(13) . ?
S1 N1 1.6198(14) . ?
S1 C14 1.7787(16) . ?
O1 C12 1.2057(19) . ?
O2 H2 0.8200 . ?
O2 C10 1.4259(17) . ?
N1 C8 1.3203(18) . ?
N2 C6 1.4319(18) . ?
N2 C7 1.4722(18) . ?
N2 C8 1.3496(18) . ?
C1 H1 0.9300 . ?
C1 C2 1.391(3) . ?
C1 C6 1.401(2) . ?
C2 H2A 0.9300 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(2) . ?
C5 C6 1.398(2) . ?
C5 C10 1.525(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.5189(18) . ?
C9 H9 0.9800 . ?
C9 C10 1.5530(19) . ?
C9 C12 1.545(2) . ?
C10 C11 1.529(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.503(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.390(2) . ?
C14 C19 1.386(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(3) . ?
C17 C18 1.384(3) . ?
C17 C20 1.517(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(3) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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 O4 116.00(8) . . ?
O3 S1 N1 112.98(7) . . ?
O3 S1 C14 107.67(8) . . ?
O4 S1 N1 105.15(6) . . ?
O4 S1 C14 108.93(7) . . ?
N1 S1 C14 105.59(8) . . ?
C10 O2 H2 109.5 . . ?
C8 N1 S1 123.15(10) . . ?
C6 N2 C7 118.58(12) . . ?
C8 N2 C6 122.39(11) . . ?
C8 N2 C7 118.97(12) . . ?
C2 C1 H1 120.4 . . ?
C2 C1 C6 119.18(15) . . ?
C6 C1 H1 120.4 . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 C1 120.60(15) . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.85(15) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.81(16) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.76(14) . . ?
C4 C5 C10 123.00(13) . . ?
C6 C5 C10 118.19(12) . . ?
C1 C6 N2 120.22(13) . . ?
C5 C6 N2 119.04(12) . . ?
C5 C6 C1 120.74(13) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 N2 116.60(11) . . ?
N1 C8 C9 125.83(12) . . ?
N2 C8 C9 117.57(11) . . ?
C8 C9 H9 107.8 . . ?
C8 C9 C10 111.24(10) . . ?
C8 C9 C12 109.74(11) . . ?
C10 C9 H9 107.8 . . ?
C12 C9 H9 107.8 . . ?
C12 C9 C10 112.16(11) . . ?
O2 C10 C5 112.63(11) . . ?
O2 C10 C9 103.93(10) . . ?
O2 C10 C11 110.61(12) . . ?
C5 C10 C9 108.55(10) . . ?
C5 C10 C11 110.04(11) . . ?
C11 C10 C9 110.92(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 C9 120.26(12) . . ?
O1 C12 C13 122.34(14) . . ?
C13 C12 C9 117.39(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 S1 119.92(12) . . ?
C19 C14 S1 119.79(13) . . ?
C19 C14 C15 120.18(15) . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.74(15) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.74(17) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C20 120.73(19) . . ?
C18 C17 C16 118.46(16) . . ?
C18 C17 C20 120.78(18) . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.54(17) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C18 119.25(17) . . ?
C14 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 C8 N2 179.55(9) . . . . ?
S1 N1 C8 C9 -0.49(19) . . . . ?
S1 C14 C15 C16 -173.59(13) . . . . ?
S1 C14 C19 C18 175.07(16) . . . . ?
O3 S1 N1 C8 -50.44(14) . . . . ?
O3 S1 C14 C15 159.20(12) . . . . ?
O3 S1 C14 C19 -17.02(15) . . . . ?
O4 S1 N1 C8 -177.90(11) . . . . ?
O4 S1 C14 C15 -74.24(14) . . . . ?
O4 S1 C14 C19 109.54(15) . . . . ?
N1 S1 C14 C15 38.25(14) . . . . ?
N1 S1 C14 C19 -137.97(14) . . . . ?
N1 C8 C9 C10 -147.57(13) . . . . ?
N1 C8 C9 C12 87.72(15) . . . . ?
N2 C8 C9 C10 32.39(16) . . . . ?
N2 C8 C9 C12 -92.32(14) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C2 C1 C6 N2 178.78(14) . . . . ?
C2 C1 C6 C5 -2.1(2) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C3 C4 C5 C10 -178.62(15) . . . . ?
C4 C5 C6 N2 -178.29(13) . . . . ?
C4 C5 C6 C1 2.6(2) . . . . ?
C4 C5 C10 O2 -30.23(19) . . . . ?
C4 C5 C10 C9 -144.75(13) . . . . ?
C4 C5 C10 C11 93.69(17) . . . . ?
C6 N2 C8 N1 -173.21(12) . . . . ?
C6 N2 C8 C9 6.83(18) . . . . ?
C6 C1 C2 C3 0.0(3) . . . . ?
C6 C5 C10 O2 152.13(12) . . . . ?
C6 C5 C10 C9 37.61(16) . . . . ?
C6 C5 C10 C11 -83.95(16) . . . . ?
C7 N2 C6 C1 -22.7(2) . . . . ?
C7 N2 C6 C5 158.20(13) . . . . ?
C7 N2 C8 N1 3.92(19) . . . . ?
C7 N2 C8 C9 -176.04(12) . . . . ?
C8 N2 C6 C1 154.46(13) . . . . ?
C8 N2 C6 C5 -24.66(19) . . . . ?
C8 C9 C10 O2 -172.36(10) . . . . ?
C8 C9 C10 C5 -52.27(14) . . . . ?
C8 C9 C10 C11 68.75(14) . . . . ?
C8 C9 C12 O1 34.99(17) . . . . ?
C8 C9 C12 C13 -144.20(13) . . . . ?
C10 C5 C6 N2 -0.54(19) . . . . ?
C10 C5 C6 C1 -179.66(13) . . . . ?
C10 C9 C12 O1 -89.18(16) . . . . ?
C10 C9 C12 C13 91.63(15) . . . . ?
C12 C9 C10 O2 -49.03(14) . . . . ?
C12 C9 C10 C5 71.07(13) . . . . ?
C12 C9 C10 C11 -167.92(11) . . . . ?
C14 S1 N1 C8 66.98(13) . . . . ?
C14 C15 C16 C17 -1.4(3) . . . . ?
C15 C14 C19 C18 -1.1(3) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C15 C16 C17 C20 177.36(18) . . . . ?
C16 C17 C18 C19 2.7(3) . . . . ?
C17 C18 C19 C14 -1.6(3) . . . . ?
C19 C14 C15 C16 2.6(3) . . . . ?
C20 C17 C18 C19 -175.8(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_mo_052301_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2092351'
loop_
_audit_author_name
_audit_author_address
'Aixi Luo Xiaoming Zhu'
;Hunan Normol University
China
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_audit_creation_date             2021-05-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H18 N2 O3 S'
_chemical_formula_sum            'C19 H18 N2 O3 S'
_chemical_formula_weight         354.41
_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                   10.929(18)
_cell_length_b                   10.763(18)
_cell_length_c                   15.62(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.953(17)
_cell_angle_gamma                90
_cell_volume                     1726(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3022
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.959
_cell_measurement_theta_min      2.346
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0904 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.7064.
The λ/2 correction factor is Not present.
;
_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    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.12
_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  0.0659
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9388
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.127
_diffrn_reflns_theta_min         1.982
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1990
_reflns_number_total             3319
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1629
_refine_ls_R_factor_gt           0.0968
_refine_ls_restrained_S_all      1.157
_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)+6.0103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1968
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C5(H5), C19(H19), C15(H15), C18(H18), C1(H1A), C6(H6),
 C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.70821(14) 0.58161(13) 0.08840(9) 0.0428(4) Uani 1 1 d . . . . .
O2 O 0.6624(4) 0.4667(3) 0.1136(2) 0.0477(9) Uani 1 1 d . . . . .
O3 O 0.7489(4) 0.5781(4) 0.0101(2) 0.0546(10) Uani 1 1 d . . . . .
N2 N 0.8204(4) 0.6446(4) 0.1703(3) 0.0389(10) Uani 1 1 d . . . . .
N1 N 0.7719(4) 0.5428(4) 0.2900(3) 0.0403(10) Uani 1 1 d . . . . .
H1 H 0.724819 0.488983 0.252427 0.048 Uiso 1 1 calc R U . . .
O1 O 0.9555(5) 0.9079(4) 0.2713(3) 0.0754(14) Uani 1 1 d . . . . .
C10 C 0.8328(5) 0.6293(4) 0.2571(3) 0.0349(11) Uani 1 1 d . . . . .
C9 C 0.9198(5) 0.7105(4) 0.3229(3) 0.0368(12) Uani 1 1 d . . . . .
C4 C 0.8598(5) 0.6168(4) 0.4433(3) 0.0393(12) Uani 1 1 d . . . . .
C14 C 0.5312(5) 0.7055(5) 0.1429(3) 0.0444(13) Uani 1 1 d . . . . .
C3 C 0.7797(5) 0.5344(5) 0.3802(3) 0.0377(12) Uani 1 1 d . . . . .
C7 C 0.9311(5) 0.7084(5) 0.4122(3) 0.0399(12) Uani 1 1 d . . . . .
C2 C 0.7096(6) 0.4448(5) 0.4057(4) 0.0544(16) Uani 1 1 d . . . . .
H2 H 0.657497 0.389647 0.362811 0.065 Uiso 1 1 calc R U . . .
C5 C 0.8639(6) 0.6074(5) 0.5339(4) 0.0515(15) Uani 1 1 d . . . . .
H5 H 0.914452 0.662897 0.577252 0.062 Uiso 1 1 calc R U . . .
C19 C 0.4318(6) 0.6329(5) 0.1504(4) 0.0528(15) Uani 1 1 d . . . . .
H19 H 0.388925 0.578051 0.103807 0.063 Uiso 1 1 calc R U . . .
C11 C 0.9890(6) 0.8028(5) 0.2831(4) 0.0483(14) Uani 1 1 d . . . . .
C15 C 0.5912(6) 0.7884(5) 0.2123(4) 0.0540(15) Uani 1 1 d . . . . .
H15 H 0.656487 0.840314 0.207289 0.065 Uiso 1 1 calc R U . . .
C13 C 0.5769(5) 0.6899(5) 0.0631(3) 0.0467(14) Uani 1 1 d . . . . .
H13A H 0.605062 0.769632 0.047532 0.056 Uiso 1 1 calc R U . . .
H13B H 0.505209 0.660810 0.010808 0.056 Uiso 1 1 calc R U . . .
C8 C 1.0181(6) 0.7981(6) 0.4792(4) 0.0581(16) Uani 1 1 d . . . . .
H8A H 1.061232 0.850530 0.448679 0.087 Uiso 1 1 calc R U . . .
H8B H 1.081821 0.752836 0.526819 0.087 Uiso 1 1 calc R U . . .
H8C H 0.966860 0.848279 0.505021 0.087 Uiso 1 1 calc R U . . .
C18 C 0.3950(7) 0.6405(6) 0.2267(5) 0.0692(19) Uani 1 1 d . . . . .
H18 H 0.327621 0.591106 0.231101 0.083 Uiso 1 1 calc R U . . .
C1 C 0.7168(7) 0.4372(6) 0.4952(4) 0.0649(18) Uani 1 1 d . . . . .
H1A H 0.668984 0.377067 0.512738 0.078 Uiso 1 1 calc R U . . .
C6 C 0.7947(7) 0.5183(6) 0.5590(4) 0.0621(17) Uani 1 1 d . . . . .
H6 H 0.799884 0.512008 0.619539 0.075 Uiso 1 1 calc R U . . .
C16 C 0.5553(7) 0.7950(6) 0.2892(4) 0.0659(19) Uani 1 1 d . . . . .
H16 H 0.597637 0.849780 0.335912 0.079 Uiso 1 1 calc R U . . .
C17 C 0.4583(8) 0.7214(6) 0.2962(4) 0.071(2) Uani 1 1 d . . . . .
H17 H 0.434504 0.725568 0.347878 0.085 Uiso 1 1 calc R U . . .
C12 C 1.1032(6) 0.7526(7) 0.2629(4) 0.0706(19) Uani 1 1 d . . . . .
H12A H 1.121468 0.804717 0.218907 0.106 Uiso 1 1 calc R U . . .
H12B H 1.084182 0.669886 0.239000 0.106 Uiso 1 1 calc R U . . .
H12C H 1.177537 0.750679 0.317921 0.106 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 O2 1.438(4) . ?
S1 O3 1.437(4) . ?
S1 N2 1.590(4) . ?
S1 C13 1.786(6) . ?
N2 C10 1.325(6) . ?
N1 H1 0.8600 . ?
N1 C10 1.343(6) . ?
N1 C3 1.384(6) . ?
O1 C11 1.184(7) . ?
C10 C9 1.435(7) . ?
C9 C7 1.356(7) . ?
C9 C11 1.506(7) . ?
C4 C3 1.391(7) . ?
C4 C7 1.440(7) . ?
C4 C5 1.404(7) . ?
C14 C19 1.375(8) . ?
C14 C15 1.384(7) . ?
C14 C13 1.503(7) . ?
C3 C2 1.373(7) . ?
C7 C8 1.500(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.374(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.360(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.383(8) . ?
C11 C12 1.489(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C17 1.379(9) . ?
C1 H1A 0.9300 . ?
C1 C6 1.379(8) . ?
C6 H6 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.357(9) . ?
C17 H17 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
O2 S1 N2 113.1(2) . . ?
O2 S1 C13 107.0(3) . . ?
O3 S1 O2 116.6(2) . . ?
O3 S1 N2 108.6(3) . . ?
O3 S1 C13 106.7(3) . . ?
N2 S1 C13 103.9(3) . . ?
C10 N2 S1 123.4(4) . . ?
C10 N1 H1 117.7 . . ?
C10 N1 C3 124.6(4) . . ?
C3 N1 H1 117.7 . . ?
N2 C10 N1 125.9(4) . . ?
N2 C10 C9 117.9(4) . . ?
N1 C10 C9 116.2(4) . . ?
C10 C9 C11 114.2(4) . . ?
C7 C9 C10 122.1(5) . . ?
C7 C9 C11 123.6(5) . . ?
C3 C4 C7 118.7(4) . . ?
C3 C4 C5 117.6(5) . . ?
C5 C4 C7 123.7(5) . . ?
C19 C14 C15 118.5(5) . . ?
C19 C14 C13 120.2(5) . . ?
C15 C14 C13 121.2(5) . . ?
N1 C3 C4 118.9(4) . . ?
C2 C3 N1 119.7(5) . . ?
C2 C3 C4 121.4(5) . . ?
C9 C7 C4 119.2(5) . . ?
C9 C7 C8 121.3(5) . . ?
C4 C7 C8 119.5(5) . . ?
C3 C2 H2 120.2 . . ?
C3 C2 C1 119.5(5) . . ?
C1 C2 H2 120.2 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C14 C19 H19 119.7 . . ?
C14 C19 C18 120.6(6) . . ?
C18 C19 H19 119.7 . . ?
O1 C11 C9 121.5(6) . . ?
O1 C11 C12 123.4(6) . . ?
C12 C11 C9 115.0(5) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(6) . . ?
C16 C15 H15 119.6 . . ?
S1 C13 H13A 109.4 . . ?
S1 C13 H13B 109.4 . . ?
C14 C13 S1 111.0(4) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0(6) . . ?
C17 C18 H18 120.0 . . ?
C2 C1 H1A 119.9 . . ?
C2 C1 C6 120.3(6) . . ?
C6 C1 H1A 119.9 . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(6) . . ?
C16 C17 H17 120.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 N2 C10 N1 13.7(7) . . . . ?
S1 N2 C10 C9 -167.1(4) . . . . ?
O2 S1 N2 C10 -27.9(5) . . . . ?
O2 S1 C13 C14 57.4(4) . . . . ?
O3 S1 N2 C10 -158.9(4) . . . . ?
O3 S1 C13 C14 -177.1(4) . . . . ?
N2 S1 C13 C14 -62.5(4) . . . . ?
N2 C10 C9 C7 174.6(5) . . . . ?
N2 C10 C9 C11 -1.2(7) . . . . ?
N1 C10 C9 C7 -6.1(7) . . . . ?
N1 C10 C9 C11 178.0(5) . . . . ?
N1 C3 C2 C1 -179.5(5) . . . . ?
C10 N1 C3 C4 -2.8(7) . . . . ?
C10 N1 C3 C2 177.7(5) . . . . ?
C10 C9 C7 C4 4.0(8) . . . . ?
C10 C9 C7 C8 -177.1(5) . . . . ?
C10 C9 C11 O1 102.1(6) . . . . ?
C10 C9 C11 C12 -79.7(6) . . . . ?
C4 C3 C2 C1 1.0(9) . . . . ?
C4 C5 C6 C1 -1.5(10) . . . . ?
C14 C19 C18 C17 -0.1(10) . . . . ?
C14 C15 C16 C17 -1.4(9) . . . . ?
C3 N1 C10 N2 -175.3(5) . . . . ?
C3 N1 C10 C9 5.5(7) . . . . ?
C3 C4 C7 C9 -1.1(7) . . . . ?
C3 C4 C7 C8 -180.0(5) . . . . ?
C3 C4 C5 C6 1.9(8) . . . . ?
C3 C2 C1 C6 -0.5(10) . . . . ?
C7 C9 C11 O1 -73.7(8) . . . . ?
C7 C9 C11 C12 104.4(6) . . . . ?
C7 C4 C3 N1 0.4(7) . . . . ?
C7 C4 C3 C2 179.8(5) . . . . ?
C7 C4 C5 C6 -179.7(5) . . . . ?
C2 C1 C6 C5 0.7(10) . . . . ?
C5 C4 C3 N1 178.8(5) . . . . ?
C5 C4 C3 C2 -1.7(8) . . . . ?
C5 C4 C7 C9 -179.4(5) . . . . ?
C5 C4 C7 C8 1.7(8) . . . . ?
C19 C14 C15 C16 2.3(8) . . . . ?
C19 C14 C13 S1 -92.0(6) . . . . ?
C19 C18 C17 C16 1.0(10) . . . . ?
C11 C9 C7 C4 179.5(5) . . . . ?
C11 C9 C7 C8 -1.6(8) . . . . ?
C15 C14 C19 C18 -1.5(9) . . . . ?
C15 C14 C13 S1 85.0(6) . . . . ?
C15 C16 C17 C18 -0.3(10) . . . . ?
C13 S1 N2 C10 87.8(5) . . . . ?
C13 C14 C19 C18 175.6(5) . . . . ?
C13 C14 C15 C16 -174.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
