# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_T
_database_code_depnum_ccdc_archive 'CCDC 1913246'
loop_
_audit_author_name
_audit_author_address
'Duanxiu Li'
;Suzhou Insitute of Nano Tech and Nano Bionics
China
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H13 N3 O4 S, C13 H11 Cl N2 O2, C2 H3 N'
_chemical_formula_sum            'C30 H27 Cl N6 O6 S'
_chemical_formula_weight         635.08

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2364(8)
_cell_length_b                   13.684(2)
_cell_length_c                   15.767(2)
_cell_angle_alpha                71.515(13)
_cell_angle_beta                 83.596(10)
_cell_angle_gamma                81.899(11)
_cell_volume                     1462.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    2181
_cell_measurement_theta_min      3.6570
_cell_measurement_theta_max      25.7620

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.258
_shelx_estimated_absorpt_T_min   0.927
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11946
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.850
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.100
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5196
_reflns_number_gt                3244
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5196
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 1.06616(13) 0.39105(8) 0.25034(6) 0.0584(3) Uani 1 1 d . . . . .
S1 S 0.43264(12) 0.81342(6) 0.86777(6) 0.0356(2) Uani 1 1 d . . . . .
O1 O 0.6786(3) 0.43840(17) 0.62881(16) 0.0483(7) Uani 1 1 d . . . . .
O2 O 0.5721(4) 0.4093(2) 0.77228(17) 0.0502(7) Uani 1 1 d . . . . .
H2C H 0.543(6) 0.479(3) 0.753(3) 0.084(15) Uiso 1 1 d . . . . .
O3 O 0.3497(3) 0.88309(17) 0.91628(15) 0.0461(6) Uani 1 1 d . . . . .
O4 O 0.6318(3) 0.80230(17) 0.85202(15) 0.0425(6) Uani 1 1 d . . . . .
O5 O 0.4447(3) 0.59922(16) 0.72484(15) 0.0386(6) Uani 1 1 d . . . . .
O6 O 0.4255(3) 0.91339(16) 0.58746(14) 0.0356(6) Uani 1 1 d . . . . .
N1 N 0.8012(4) 0.1095(2) 0.68709(19) 0.0385(7) Uani 1 1 d . . . . .
N2 N 0.8320(4) 0.2716(2) 0.58083(19) 0.0340(7) Uani 1 1 d . . . . .
H2A H 0.810(4) 0.338(2) 0.575(2) 0.035(9) Uiso 1 1 d . . . . .
N3 N 0.3404(3) 0.84787(18) 0.77085(16) 0.0292(6) Uani 1 1 d . . . . .
N4 N 0.4948(4) 0.7470(2) 0.58064(19) 0.0309(6) Uani 1 1 d . . . . .
H4A H 0.503(4) 0.680(2) 0.616(2) 0.040(10) Uiso 1 1 d . . . . .
N5 N 0.5598(4) 0.8664(2) 0.44094(18) 0.0313(6) Uani 1 1 d . . . . .
H5A H 0.514(4) 0.919(3) 0.466(2) 0.051(11) Uiso 1 1 d . . . . .
N6 N 0.8920(8) 0.6947(4) 0.1646(4) 0.1142(18) Uani 1 1 d . . . . .
C1 C 0.6857(4) 0.2641(2) 0.7275(2) 0.0333(8) Uani 1 1 d . . . . .
C2 C 0.6252(5) 0.2026(3) 0.8115(2) 0.0394(8) Uani 1 1 d . . . . .
H2B H 0.565503 0.234257 0.854545 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6506(5) 0.0959(3) 0.8334(3) 0.0462(9) Uani 1 1 d . . . . .
H3A H 0.608202 0.053204 0.890566 0.055 Uiso 1 1 calc R U . . .
C4 C 0.7399(5) 0.0540(3) 0.7692(3) 0.0435(9) Uani 1 1 d . . . . .
H4B H 0.759371 -0.019477 0.784088 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7751(4) 0.2130(2) 0.6658(2) 0.0326(8) Uani 1 1 d . . . . .
C6 C 0.6463(5) 0.3786(3) 0.7041(2) 0.0375(8) Uani 1 1 d . . . . .
C7 C 0.9255(4) 0.2431(2) 0.5077(2) 0.0319(8) Uani 1 1 d . . . . .
C8 C 1.0036(4) 0.1428(2) 0.5138(2) 0.0358(8) Uani 1 1 d . . . . .
H8A H 0.991041 0.088879 0.568887 0.043 Uiso 1 1 calc R U . . .
C9 C 1.0995(4) 0.1208(3) 0.4400(2) 0.0402(9) Uani 1 1 d . . . . .
H9A H 1.153043 0.051878 0.445032 0.048 Uiso 1 1 calc R U . . .
C10 C 1.1187(4) 0.1976(3) 0.3591(2) 0.0410(9) Uani 1 1 d . . . . .
H10A H 1.185072 0.182514 0.308411 0.049 Uiso 1 1 calc R U . . .
C11 C 1.0386(4) 0.2973(3) 0.3537(2) 0.0378(9) Uani 1 1 d . . . . .
C12 C 0.9423(4) 0.3235(2) 0.4256(2) 0.0337(8) Uani 1 1 d . . . . .
C13 C 0.8608(7) 0.4323(3) 0.4173(4) 0.0498(11) Uani 1 1 d . . . . .
H13A H 0.740(6) 0.440(3) 0.433(3) 0.070(14) Uiso 1 1 d . . . . .
H13B H 0.919(6) 0.454(4) 0.454(3) 0.105(19) Uiso 1 1 d . . . . .
H13C H 0.875(7) 0.479(4) 0.360(4) 0.12(2) Uiso 1 1 d . . . . .
C14 C 0.2497(5) 0.5598(3) 1.0476(2) 0.0470(10) Uani 1 1 d . . . . .
H14A H 0.215714 0.535532 1.110086 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2434(4) 0.4970(3) 0.9948(2) 0.0426(9) Uani 1 1 d . . . . .
H15A H 0.206300 0.429377 1.021279 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2906(4) 0.5316(2) 0.9038(2) 0.0363(8) Uani 1 1 d . . . . .
H16A H 0.283068 0.488298 0.867887 0.044 Uiso 1 1 calc R U . . .
C17 C 0.3493(4) 0.6299(2) 0.8643(2) 0.0317(8) Uani 1 1 d . . . . .
C18 C 0.3562(4) 0.6912(2) 0.9192(2) 0.0311(8) Uani 1 1 d . . . . .
C19 C 0.3051(5) 0.6575(3) 1.0099(2) 0.0427(9) Uani 1 1 d . . . . .
H19A H 0.308166 0.701242 1.045833 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3998(4) 0.6676(2) 0.7660(2) 0.0305(8) Uani 1 1 d . . . . .
C21 C 0.1410(4) 0.8881(3) 0.7707(2) 0.0419(9) Uani 1 1 d . . . . .
H21A H 0.116663 0.937398 0.805178 0.063 Uiso 1 1 calc R U . . .
H21B H 0.108163 0.923136 0.708848 0.063 Uiso 1 1 calc R U . . .
H21C H 0.065318 0.830466 0.797923 0.063 Uiso 1 1 calc R U . . .
C22 C 0.3946(4) 0.7737(2) 0.7217(2) 0.0288(7) Uani 1 1 d . . . . .
C23 C 0.4364(4) 0.8191(2) 0.6267(2) 0.0309(8) Uani 1 1 d . . . . .
C24 C 0.5659(4) 0.7682(2) 0.4942(2) 0.0285(7) Uani 1 1 d . . . . .
C25 C 0.6466(4) 0.6888(2) 0.4597(2) 0.0323(8) Uani 1 1 d . . . . .
H25A H 0.649562 0.618383 0.495779 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7212(4) 0.7140(3) 0.3731(2) 0.0382(8) Uani 1 1 d . . . . .
H26A H 0.777335 0.660627 0.348947 0.046 Uiso 1 1 calc R U . . .
C27 C 0.7160(4) 0.8176(3) 0.3197(2) 0.0391(9) Uani 1 1 d . . . . .
H27A H 0.769453 0.834964 0.259677 0.047 Uiso 1 1 calc R U . . .
C28 C 0.6338(4) 0.8924(3) 0.3546(2) 0.0347(8) Uani 1 1 d . . . . .
H28A H 0.627525 0.963107 0.318959 0.042 Uiso 1 1 calc R U . . .
C29 C 0.8830(7) 0.7614(5) 0.1012(4) 0.0838(17) Uani 1 1 d . . . . .
C30 C 0.8719(8) 0.8499(6) 0.0214(4) 0.139(3) Uani 1 1 d . . . . .
H30A H 0.994883 0.875295 0.004338 0.208 Uiso 1 1 calc R U . . .
H30B H 0.780475 0.904886 0.033235 0.208 Uiso 1 1 calc R U . . .
H30C H 0.832704 0.829469 -0.027503 0.208 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
Cl1 C11 1.736(3) . ?
S1 O4 1.430(2) . ?
S1 O3 1.433(2) . ?
S1 N3 1.638(3) . ?
S1 C18 1.750(3) . ?
O1 C6 1.228(4) . ?
O2 C6 1.310(4) . ?
O2 H2C 0.91(4) . ?
O5 C20 1.286(4) . ?
O6 C23 1.237(3) . ?
N1 C5 1.338(4) . ?
N1 C4 1.339(4) . ?
N2 C5 1.377(4) . ?
N2 C7 1.405(4) . ?
N2 H2A 0.88(3) . ?
N3 C22 1.450(4) . ?
N3 C21 1.470(4) . ?
N4 C24 1.357(4) . ?
N4 C23 1.397(4) . ?
N4 H4A 0.90(3) . ?
N5 C24 1.337(4) . ?
N5 C28 1.361(4) . ?
N5 H5A 0.93(4) . ?
N6 C29 1.120(7) . ?
C1 C2 1.387(4) . ?
C1 C5 1.421(4) . ?
C1 C6 1.485(4) . ?
C2 C3 1.379(4) . ?
C2 H2B 0.9500 . ?
C3 C4 1.375(5) . ?
C3 H3A 0.9500 . ?
C4 H4B 0.9500 . ?
C7 C8 1.387(4) . ?
C7 C12 1.414(4) . ?
C8 C9 1.381(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.379(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.385(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(4) . ?
C12 C13 1.492(5) . ?
C13 H13A 0.89(4) . ?
C13 H13B 0.90(5) . ?
C13 H13C 0.93(5) . ?
C14 C19 1.377(4) . ?
C14 C15 1.382(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.380(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.396(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.392(4) . ?
C17 C20 1.491(4) . ?
C18 C19 1.380(4) . ?
C19 H19A 0.9500 . ?
C20 C22 1.394(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.443(4) . ?
C24 C25 1.394(4) . ?
C25 C26 1.365(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.398(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.348(5) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.443(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
O4 S1 O3 118.14(14) . . ?
O4 S1 N3 108.28(13) . . ?
O3 S1 N3 108.64(14) . . ?
O4 S1 C18 109.47(14) . . ?
O3 S1 C18 109.49(15) . . ?
N3 S1 C18 101.52(13) . . ?
C6 O2 H2C 109(3) . . ?
C5 N1 C4 118.1(3) . . ?
C5 N2 C7 131.5(3) . . ?
C5 N2 H2A 111(2) . . ?
C7 N2 H2A 117(2) . . ?
C22 N3 C21 114.8(2) . . ?
C22 N3 S1 113.1(2) . . ?
C21 N3 S1 116.1(2) . . ?
C24 N4 C23 126.2(3) . . ?
C24 N4 H4A 119(2) . . ?
C23 N4 H4A 114(2) . . ?
C24 N5 C28 122.5(3) . . ?
C24 N5 H5A 118(2) . . ?
C28 N5 H5A 119(2) . . ?
C2 C1 C5 117.5(3) . . ?
C2 C1 C6 119.5(3) . . ?
C5 C1 C6 122.9(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2B 119.6 . . ?
C1 C2 H2B 119.6 . . ?
C4 C3 C2 117.3(3) . . ?
C4 C3 H3A 121.3 . . ?
C2 C3 H3A 121.3 . . ?
N1 C4 C3 124.5(3) . . ?
N1 C4 H4B 117.8 . . ?
C3 C4 H4B 117.8 . . ?
N1 C5 N2 119.1(3) . . ?
N1 C5 C1 121.9(3) . . ?
N2 C5 C1 119.1(3) . . ?
O1 C6 O2 123.5(3) . . ?
O1 C6 C1 123.8(3) . . ?
O2 C6 C1 112.7(3) . . ?
C8 C7 N2 123.3(3) . . ?
C8 C7 C12 120.1(3) . . ?
N2 C7 C12 116.5(3) . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C11 118.2(3) . . ?
C9 C10 H10A 120.9 . . ?
C11 C10 H10A 120.9 . . ?
C12 C11 C10 123.1(3) . . ?
C12 C11 Cl1 120.4(3) . . ?
C10 C11 Cl1 116.4(3) . . ?
C11 C12 C7 117.3(3) . . ?
C11 C12 C13 121.4(3) . . ?
C7 C12 C13 121.3(3) . . ?
C12 C13 H13A 115(2) . . ?
C12 C13 H13B 108(3) . . ?
H13A C13 H13B 107(4) . . ?
C12 C13 H13C 115(3) . . ?
H13A C13 H13C 105(4) . . ?
H13B C13 H13C 107(4) . . ?
C19 C14 C15 120.1(3) . . ?
C19 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C18 C17 C16 118.0(3) . . ?
C18 C17 C20 121.6(3) . . ?
C16 C17 C20 120.4(3) . . ?
C19 C18 C17 121.8(3) . . ?
C19 C18 S1 121.4(3) . . ?
C17 C18 S1 116.8(2) . . ?
C14 C19 C18 119.3(3) . . ?
C14 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
O5 C20 C22 122.4(3) . . ?
O5 C20 C17 117.6(3) . . ?
C22 C20 C17 120.0(3) . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 C23 124.9(3) . . ?
C20 C22 N3 120.4(3) . . ?
C23 C22 N3 114.7(3) . . ?
O6 C23 N4 121.2(3) . . ?
O6 C23 C22 124.5(3) . . ?
N4 C23 C22 114.2(3) . . ?
N5 C24 N4 120.1(3) . . ?
N5 C24 C25 119.1(3) . . ?
N4 C24 C25 120.9(3) . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 H25A 120.6 . . ?
C24 C25 H25A 120.6 . . ?
C25 C26 C27 120.7(3) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 H27A 120.5 . . ?
C26 C27 H27A 120.5 . . ?
C27 C28 N5 119.9(3) . . ?
C27 C28 H28A 120.1 . . ?
N5 C28 H28A 120.1 . . ?
N6 C29 C30 177.8(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A O1 0.88(3) 1.93(3) 2.685(4) 144(3) . yes
O2 H2C O5 0.91(4) 1.64(4) 2.532(3) 167(4) . yes
N4 H4A O5 0.90(3) 1.77(3) 2.549(3) 143(3) . yes
N5 H5A O6 0.93(4) 1.93(4) 2.638(4) 131(3) . yes
N5 H5A O6 0.93(4) 2.27(3) 2.918(3) 126(3) 2_676 yes

_refine_diff_density_max         0.259
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_T_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1913247'
loop_
_audit_author_name
_audit_author_address
'Duanxiu Li'
;Suzhou Insitute of Nano Tech and Nano Bionics
China
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H13 N3 O4 S, C13 H11 Cl N2 O2, C3 H6 O'
_chemical_formula_sum            'C31 H30 Cl N5 O7 S'
_chemical_formula_weight         652.11

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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3032(5)
_cell_length_b                   14.0521(8)
_cell_length_c                   15.9432(11)
_cell_angle_alpha                69.237(2)
_cell_angle_beta                 81.657(2)
_cell_angle_gamma                77.712(2)
_cell_volume                     1490.51(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6978
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      27.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   0.5702
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.256
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS,(Sheldrick 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23478
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.408
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5375
_reflns_number_gt                4015
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5375
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1504
_refine_ls_wR_factor_gt          0.1368
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.42868(9) 0.81656(4) 0.86209(4) 0.02258(19) Uani 1 1 d . . . . .
Cl1 Cl 1.06334(12) 0.39758(6) 0.25045(5) 0.0502(3) Uani 1 1 d . . . . .
O1 O 0.6603(3) 0.43944(13) 0.63092(13) 0.0395(5) Uani 1 1 d . . . . .
O2 O 0.5422(3) 0.40734(14) 0.77341(12) 0.0385(5) Uani 1 1 d . . . . .
O3 O 0.3476(3) 0.88747(13) 0.90886(12) 0.0328(5) Uani 1 1 d . . . . .
O4 O 0.6269(2) 0.80154(13) 0.84099(12) 0.0306(4) Uani 1 1 d . . . . .
O5 O 0.4367(3) 0.60253(12) 0.73120(11) 0.0292(4) Uani 1 1 d . . . . .
O6 O 0.4217(3) 0.91514(12) 0.58587(11) 0.0272(4) Uani 1 1 d . . . . .
O7 O 0.9286(4) 0.71178(19) 0.17351(16) 0.0685(7) Uani 1 1 d . . . . .
N1 N 0.7730(3) 0.11171(15) 0.68460(15) 0.0286(5) Uani 1 1 d . . . . .
N2 N 0.8101(3) 0.27333(16) 0.58013(15) 0.0264(5) Uani 1 1 d . . . . .
N3 N 0.3263(3) 0.85155(14) 0.76858(13) 0.0214(5) Uani 1 1 d . . . . .
N4 N 0.4971(3) 0.74919(16) 0.58352(14) 0.0215(5) Uani 1 1 d . . . . .
N5 N 0.5741(3) 0.86720(16) 0.44341(14) 0.0226(5) Uani 1 1 d . . . . .
H5A H 0.524(4) 0.9116(19) 0.4654(17) 0.017(7) Uiso 1 1 d . . . . .
C1 C 0.6569(3) 0.26422(18) 0.72618(17) 0.0232(6) Uani 1 1 d . . . . .
C2 C 0.5935(4) 0.20215(19) 0.81041(18) 0.0292(6) Uani 1 1 d . . . . .
H2B H 0.533710 0.232823 0.853953 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6170(4) 0.0959(2) 0.83129(19) 0.0331(7) Uani 1 1 d . . . . .
H3A H 0.573224 0.052733 0.888243 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7062(4) 0.0558(2) 0.7662(2) 0.0329(7) Uani 1 1 d . . . . .
H4B H 0.721833 -0.016812 0.779810 0.040 Uiso 1 1 calc R U . . .
C5 C 0.7477(3) 0.21463(18) 0.66429(17) 0.0226(6) Uani 1 1 d . . . . .
C6 C 0.6225(4) 0.37798(19) 0.70503(18) 0.0272(6) Uani 1 1 d . . . . .
C7 C 0.9085(3) 0.24561(18) 0.50704(17) 0.0224(6) Uani 1 1 d . . . . .
C8 C 0.9886(4) 0.14407(19) 0.51322(19) 0.0275(6) Uani 1 1 d . . . . .
H8A H 0.973742 0.089249 0.568178 0.033 Uiso 1 1 calc R U . . .
C9 C 1.0895(4) 0.1232(2) 0.43960(19) 0.0315(6) Uani 1 1 d . . . . .
H9A H 1.144463 0.053902 0.444611 0.038 Uiso 1 1 calc R U . . .
C10 C 1.1116(4) 0.2014(2) 0.35892(19) 0.0304(6) Uani 1 1 d . . . . .
H10A H 1.181117 0.186949 0.308354 0.036 Uiso 1 1 calc R U . . .
C11 C 1.0302(4) 0.3014(2) 0.35349(18) 0.0292(6) Uani 1 1 d . . . . .
C12 C 0.9290(4) 0.32691(19) 0.42531(18) 0.0271(6) Uani 1 1 d . . . . .
C13 C 0.8438(5) 0.4374(2) 0.4170(3) 0.0420(8) Uani 1 1 d . . . . .
C14 C 0.2615(4) 0.5694(2) 1.05549(18) 0.0321(6) Uani 1 1 d . . . . .
H14A H 0.235024 0.545895 1.118907 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2444(4) 0.5086(2) 1.00571(18) 0.0318(7) Uani 1 1 d . . . . .
H15A H 0.204414 0.443971 1.035191 0.038 Uiso 1 1 calc R U . . .
C16 C 0.2853(4) 0.54162(18) 0.91347(17) 0.0267(6) Uani 1 1 d . . . . .
H16A H 0.273712 0.499089 0.880308 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3434(3) 0.63669(17) 0.86845(16) 0.0217(5) Uani 1 1 d . . . . .
C18 C 0.3585(3) 0.69699(17) 0.92033(16) 0.0211(5) Uani 1 1 d . . . . .
C19 C 0.3173(4) 0.66415(19) 1.01246(17) 0.0287(6) Uani 1 1 d . . . . .
H19A H 0.327201 0.706519 1.046057 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3901(3) 0.67190(17) 0.76901(16) 0.0213(5) Uani 1 1 d . . . . .
C21 C 0.1236(4) 0.8928(2) 0.77268(19) 0.0319(6) Uani 1 1 d . . . . .
H21A H 0.098098 0.942322 0.805229 0.048 Uiso 1 1 calc R U . . .
H21B H 0.083521 0.927675 0.711485 0.048 Uiso 1 1 calc R U . . .
H21C H 0.054204 0.835996 0.804047 0.048 Uiso 1 1 calc R U . . .
C22 C 0.3835(3) 0.77691(17) 0.72187(16) 0.0193(5) Uani 1 1 d . . . . .
C23 C 0.4320(3) 0.82110(18) 0.62742(16) 0.0205(5) Uani 1 1 d . . . . .
C24 C 0.5762(3) 0.76864(17) 0.49791(16) 0.0204(5) Uani 1 1 d . . . . .
C25 C 0.6627(4) 0.68950(19) 0.46422(17) 0.0264(6) Uani 1 1 d . . . . .
H25A H 0.665408 0.619194 0.500715 0.032 Uiso 1 1 calc R U . . .
C26 C 0.7432(4) 0.71445(19) 0.37825(18) 0.0289(6) Uani 1 1 d . . . . .
H26A H 0.801095 0.660967 0.354743 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7417(4) 0.81709(19) 0.32453(17) 0.0300(6) Uani 1 1 d . . . . .
H27A H 0.800605 0.834006 0.265187 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6548(4) 0.89261(19) 0.35834(17) 0.0266(6) Uani 1 1 d . . . . .
H28A H 0.650577 0.963192 0.322342 0.032 Uiso 1 1 calc R U . . .
C29 C 0.8986(4) 0.7722(2) 0.0993(2) 0.0398(7) Uani 1 1 d . . . . .
C30 C 0.8124(6) 0.7446(3) 0.0339(3) 0.0692(11) Uani 1 1 d . . . . .
H30A H 0.799324 0.803311 -0.022309 0.104 Uiso 1 1 calc R U . . .
H30B H 0.892986 0.684779 0.021825 0.104 Uiso 1 1 calc R U . . .
H30C H 0.688273 0.727428 0.059112 0.104 Uiso 1 1 calc R U . . .
C31 C 0.9462(6) 0.8764(3) 0.0706(3) 0.0693(11) Uani 1 1 d . . . . .
H31A H 0.912280 0.914532 0.008720 0.104 Uiso 1 1 calc R U . . .
H31B H 0.876529 0.913171 0.110544 0.104 Uiso 1 1 calc R U . . .
H31C H 1.081420 0.870701 0.073304 0.104 Uiso 1 1 calc R U . . .
H2A H 0.780(4) 0.343(2) 0.5721(17) 0.027(7) Uiso 1 1 d . . . . .
H4A H 0.492(4) 0.687(2) 0.615(2) 0.043(9) Uiso 1 1 d . . . . .
H2C H 0.491(4) 0.485(2) 0.755(2) 0.055(9) Uiso 1 1 d . . . . .
H13A H 0.904(4) 0.456(2) 0.456(2) 0.048(10) Uiso 1 1 d . . . . .
H13B H 0.698(6) 0.455(3) 0.436(3) 0.087(13) Uiso 1 1 d . . . . .
H13C H 0.848(5) 0.474(3) 0.361(3) 0.064(12) Uiso 1 1 d . . . . .


_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 O4 1.4253(19) . ?
S1 O3 1.4309(18) . ?
S1 N3 1.634(2) . ?
S1 C18 1.752(2) . ?
Cl1 C11 1.742(3) . ?
O1 C6 1.225(3) . ?
O2 C6 1.316(3) . ?
O2 H2C 1.02(3) . ?
O5 C20 1.283(3) . ?
O6 C23 1.242(3) . ?
O7 C29 1.205(4) . ?
N1 C4 1.342(3) . ?
N1 C5 1.343(3) . ?
N2 C5 1.373(3) . ?
N2 C7 1.409(3) . ?
N2 H2A 0.92(3) . ?
N3 C22 1.451(3) . ?
N3 C21 1.471(3) . ?
N4 C24 1.359(3) . ?
N4 C23 1.392(3) . ?
N4 H4A 0.84(3) . ?
N5 C24 1.347(3) . ?
N5 C28 1.352(3) . ?
N5 H5A 0.82(3) . ?
C1 C2 1.393(3) . ?
C1 C5 1.414(4) . ?
C1 C6 1.484(3) . ?
C2 C3 1.387(4) . ?
C2 H2B 0.9500 . ?
C3 C4 1.372(4) . ?
C3 H3A 0.9500 . ?
C4 H4B 0.9500 . ?
C7 C8 1.396(3) . ?
C7 C12 1.409(4) . ?
C8 C9 1.381(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.379(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.381(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.385(4) . ?
C12 C13 1.510(4) . ?
C13 H13A 0.94(3) . ?
C13 H13B 1.07(4) . ?
C13 H13C 0.86(4) . ?
C14 C19 1.383(4) . ?
C14 C15 1.389(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.397(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.406(3) . ?
C17 C20 1.495(3) . ?
C18 C19 1.382(3) . ?
C19 H19A 0.9500 . ?
C20 C22 1.392(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.433(3) . ?
C24 C25 1.396(3) . ?
C25 C26 1.364(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.391(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.356(4) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C31 1.473(4) . ?
C29 C30 1.488(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
O4 S1 O3 118.52(11) . . ?
O4 S1 N3 108.10(11) . . ?
O3 S1 N3 108.68(11) . . ?
O4 S1 C18 109.73(11) . . ?
O3 S1 C18 109.25(11) . . ?
N3 S1 C18 101.14(11) . . ?
C6 O2 H2C 113.0(18) . . ?
C4 N1 C5 117.8(2) . . ?
C5 N2 C7 131.6(2) . . ?
C5 N2 H2A 111.6(16) . . ?
C7 N2 H2A 116.8(16) . . ?
C22 N3 C21 115.1(2) . . ?
C22 N3 S1 112.50(15) . . ?
C21 N3 S1 116.30(17) . . ?
C24 N4 C23 126.5(2) . . ?
C24 N4 H4A 118(2) . . ?
C23 N4 H4A 115(2) . . ?
C24 N5 C28 122.9(2) . . ?
C24 N5 H5A 115.9(17) . . ?
C28 N5 H5A 121.2(17) . . ?
C2 C1 C5 117.5(2) . . ?
C2 C1 C6 119.0(2) . . ?
C5 C1 C6 123.4(2) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2B 119.7 . . ?
C1 C2 H2B 119.7 . . ?
C4 C3 C2 117.1(3) . . ?
C4 C3 H3A 121.4 . . ?
C2 C3 H3A 121.4 . . ?
N1 C4 C3 124.8(2) . . ?
N1 C4 H4B 117.6 . . ?
C3 C4 H4B 117.6 . . ?
N1 C5 N2 118.6(2) . . ?
N1 C5 C1 122.1(2) . . ?
N2 C5 C1 119.2(2) . . ?
O1 C6 O2 122.7(2) . . ?
O1 C6 C1 123.9(2) . . ?
O2 C6 C1 113.4(2) . . ?
C8 C7 N2 123.4(2) . . ?
C8 C7 C12 120.0(2) . . ?
N2 C7 C12 116.6(2) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C11 118.3(3) . . ?
C9 C10 H10A 120.8 . . ?
C11 C10 H10A 120.8 . . ?
C10 C11 C12 123.2(2) . . ?
C10 C11 Cl1 116.6(2) . . ?
C12 C11 Cl1 120.2(2) . . ?
C11 C12 C7 117.4(2) . . ?
C11 C12 C13 121.7(2) . . ?
C7 C12 C13 121.0(3) . . ?
C12 C13 H13A 107.1(19) . . ?
C12 C13 H13B 118(2) . . ?
H13A C13 H13B 105(3) . . ?
C12 C13 H13C 108(2) . . ?
H13A C13 H13C 118(3) . . ?
H13B C13 H13C 101(3) . . ?
C19 C14 C15 119.8(3) . . ?
C19 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C15 C16 C17 120.9(2) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C16 C17 C18 117.5(2) . . ?
C16 C17 C20 121.0(2) . . ?
C18 C17 C20 121.5(2) . . ?
C19 C18 C17 121.6(2) . . ?
C19 C18 S1 121.76(19) . . ?
C17 C18 S1 116.63(18) . . ?
C18 C19 C14 119.7(2) . . ?
C18 C19 H19A 120.1 . . ?
C14 C19 H19A 120.1 . . ?
O5 C20 C22 123.0(2) . . ?
O5 C20 C17 117.6(2) . . ?
C22 C20 C17 119.4(2) . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 C23 125.3(2) . . ?
C20 C22 N3 120.2(2) . . ?
C23 C22 N3 114.44(19) . . ?
O6 C23 N4 120.8(2) . . ?
O6 C23 C22 124.7(2) . . ?
N4 C23 C22 114.5(2) . . ?
N5 C24 N4 119.5(2) . . ?
N5 C24 C25 118.3(2) . . ?
N4 C24 C25 122.2(2) . . ?
C26 C25 C24 119.2(2) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C25 C26 C27 120.9(2) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C28 C27 C26 118.8(2) . . ?
C28 C27 H27A 120.6 . . ?
C26 C27 H27A 120.6 . . ?
C27 C28 N5 119.8(2) . . ?
C27 C28 H28A 120.1 . . ?
N5 C28 H28A 120.1 . . ?
O7 C29 C31 120.7(3) . . ?
O7 C29 C30 121.5(3) . . ?
C31 C29 C30 117.8(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
O4 S1 N3 C22 57.17(18) . . . . ?
O3 S1 N3 C22 -172.98(15) . . . . ?
C18 S1 N3 C22 -58.06(18) . . . . ?
O4 S1 N3 C21 -166.96(16) . . . . ?
O3 S1 N3 C21 -37.11(19) . . . . ?
C18 S1 N3 C21 77.80(18) . . . . ?
C5 C1 C2 C3 -1.0(4) . . . . ?
C6 C1 C2 C3 177.6(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C5 N1 C4 C3 -1.4(4) . . . . ?
C2 C3 C4 N1 0.5(4) . . . . ?
C4 N1 C5 N2 -178.0(2) . . . . ?
C4 N1 C5 C1 1.1(4) . . . . ?
C7 N2 C5 N1 -3.2(4) . . . . ?
C7 N2 C5 C1 177.7(2) . . . . ?
C2 C1 C5 N1 0.1(4) . . . . ?
C6 C1 C5 N1 -178.4(2) . . . . ?
C2 C1 C5 N2 179.2(2) . . . . ?
C6 C1 C5 N2 0.7(4) . . . . ?
C2 C1 C6 O1 -174.5(3) . . . . ?
C5 C1 C6 O1 4.1(4) . . . . ?
C2 C1 C6 O2 3.9(3) . . . . ?
C5 C1 C6 O2 -177.6(2) . . . . ?
C5 N2 C7 C8 -10.1(4) . . . . ?
C5 N2 C7 C12 171.8(2) . . . . ?
N2 C7 C8 C9 -177.5(2) . . . . ?
C12 C7 C8 C9 0.6(4) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C9 C10 C11 Cl1 179.6(2) . . . . ?
C10 C11 C12 C7 -0.6(4) . . . . ?
Cl1 C11 C12 C7 -179.52(18) . . . . ?
C10 C11 C12 C13 179.3(3) . . . . ?
Cl1 C11 C12 C13 0.4(4) . . . . ?
C8 C7 C12 C11 -0.1(4) . . . . ?
N2 C7 C12 C11 178.1(2) . . . . ?
C8 C7 C12 C13 -179.9(3) . . . . ?
N2 C7 C12 C13 -1.8(4) . . . . ?
C19 C14 C15 C16 0.9(4) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C15 C16 C17 C20 179.2(2) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C20 C17 C18 C19 -179.3(2) . . . . ?
C16 C17 C18 S1 -179.20(18) . . . . ?
C20 C17 C18 S1 1.6(3) . . . . ?
O4 S1 C18 C19 102.5(2) . . . . ?
O3 S1 C18 C19 -29.0(2) . . . . ?
N3 S1 C18 C19 -143.4(2) . . . . ?
O4 S1 C18 C17 -78.4(2) . . . . ?
O3 S1 C18 C17 150.12(19) . . . . ?
N3 S1 C18 C17 35.6(2) . . . . ?
C17 C18 C19 C14 0.7(4) . . . . ?
S1 C18 C19 C14 179.7(2) . . . . ?
C15 C14 C19 C18 -1.0(4) . . . . ?
C16 C17 C20 O5 -22.9(4) . . . . ?
C18 C17 C20 O5 156.3(2) . . . . ?
C16 C17 C20 C22 157.8(2) . . . . ?
C18 C17 C20 C22 -23.0(4) . . . . ?
O5 C20 C22 C23 -2.0(4) . . . . ?
C17 C20 C22 C23 177.3(2) . . . . ?
O5 C20 C22 N3 178.9(2) . . . . ?
C17 C20 C22 N3 -1.8(3) . . . . ?
C21 N3 C22 C20 -90.4(3) . . . . ?
S1 N3 C22 C20 46.0(3) . . . . ?
C21 N3 C22 C23 90.4(2) . . . . ?
S1 N3 C22 C23 -133.18(19) . . . . ?
C24 N4 C23 O6 8.7(4) . . . . ?
C24 N4 C23 C22 -170.3(2) . . . . ?
C20 C22 C23 O6 178.4(2) . . . . ?
N3 C22 C23 O6 -2.4(3) . . . . ?
C20 C22 C23 N4 -2.6(4) . . . . ?
N3 C22 C23 N4 176.55(19) . . . . ?
C28 N5 C24 N4 178.0(2) . . . . ?
C28 N5 C24 C25 -1.2(4) . . . . ?
C23 N4 C24 N5 -9.1(4) . . . . ?
C23 N4 C24 C25 170.1(2) . . . . ?
N5 C24 C25 C26 0.7(4) . . . . ?
N4 C24 C25 C26 -178.5(2) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C25 C26 C27 C28 -1.5(4) . . . . ?
C26 C27 C28 N5 1.0(4) . . . . ?
C24 N5 C28 C27 0.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A O1 0.92(3) 1.91(3) 2.701(3) 143(2) . yes
O2 H2C O5 1.02(3) 1.53(3) 2.552(2) 173(3) . yes
N4 H4A O5 0.84(3) 1.85(3) 2.575(3) 143(3) . yes
N5 H5A O6 0.82(3) 1.97(3) 2.623(3) 136(2) . yes
N5 H5A O6 0.82(3) 2.38(2) 2.932(3) 126(2) 2_676 yes

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_T_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1913248'
loop_
_audit_author_name
_audit_author_address
'Duanxiu Li'
;Suzhou Insitute of Nano Tech and Nano Bionics
China
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            CNX-PXC-EA
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H13 N3 O4 S, C13 H11 Cl N2 O2, C4 H8 O2'
_chemical_formula_sum            'C32 H32 Cl N5 O8 S'
_chemical_formula_weight         682.13

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1077(7)
_cell_length_b                   14.4856(13)
_cell_length_c                   16.6126(15)
_cell_angle_alpha                105.468(3)
_cell_angle_beta                 98.006(3)
_cell_angle_gamma                103.645(3)
_cell_volume                     1564.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9744
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.46

_exptl_crystal_description       rod-like
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   0.6796
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.250
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS,(Sheldrick 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58082
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.291
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7200
_reflns_number_gt                5564
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+1.0202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7200
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl -0.09763(12) 0.20672(6) 0.25307(4) 0.0551(2) Uani 1 1 d . . . . .
S1 S 0.65031(8) 1.09460(4) 0.84085(3) 0.02028(13) Uani 1 1 d . . . . .
O1 O 0.3580(3) 0.54352(11) 0.62057(10) 0.0376(4) Uani 1 1 d . . . . .
O2 O 0.5205(3) 0.61954(12) 0.75572(11) 0.0453(5) Uani 1 1 d . . . . .
H2C H 0.529(5) 0.677(3) 0.739(2) 0.071(10) Uiso 1 1 d . . . . .
O3 O 0.4406(2) 1.07345(11) 0.81406(10) 0.0279(3) Uani 1 1 d . . . . .
O4 O 0.7639(2) 1.19600(10) 0.88581(9) 0.0306(4) Uani 1 1 d . . . . .
O5 O 0.5790(2) 0.78589(10) 0.72513(9) 0.0304(4) Uani 1 1 d . . . . .
O6 O 0.6032(2) 0.98215(10) 0.58236(9) 0.0262(3) Uani 1 1 d . . . . .
O7 O 0.9713(3) 0.48475(15) 0.18677(13) 0.0594(6) Uani 1 1 d . . . . .
O8 O 0.7995(3) 0.48372(13) 0.06329(11) 0.0424(4) Uani 1 1 d . . . . .
N1 N 0.2848(3) 0.26662(13) 0.67694(13) 0.0294(4) Uani 1 1 d . . . . .
N2 N 0.2118(3) 0.34255(14) 0.57358(12) 0.0257(4) Uani 1 1 d . . . . .
H2A H 0.234(4) 0.398(2) 0.5658(16) 0.033(7) Uiso 1 1 d . . . . .
N3 N 0.7385(3) 1.05417(12) 0.75699(10) 0.0201(4) Uani 1 1 d . . . . .
N4 N 0.5180(3) 0.81922(12) 0.58191(11) 0.0220(4) Uani 1 1 d . . . . .
H4A H 0.516(4) 0.782(2) 0.6174(17) 0.038(7) Uiso 1 1 d . . . . .
N5 N 0.4080(3) 0.82905(13) 0.44588(11) 0.0224(4) Uani 1 1 d . . . . .
H5A H 0.474(4) 0.895(2) 0.4674(17) 0.040(7) Uiso 1 1 d . . . . .
C1 C 0.4088(3) 0.44574(15) 0.71286(13) 0.0248(4) Uani 1 1 d . . . . .
C2 C 0.5050(4) 0.44959(17) 0.79256(14) 0.0298(5) Uani 1 1 d . . . . .
H2B H 0.580213 0.512348 0.832487 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4931(4) 0.36369(18) 0.81480(15) 0.0326(5) Uani 1 1 d . . . . .
H3A H 0.559818 0.365622 0.869185 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3807(4) 0.27496(17) 0.75493(16) 0.0330(5) Uani 1 1 d . . . . .
H4B H 0.370328 0.215434 0.770033 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3001(3) 0.35008(15) 0.65464(14) 0.0234(4) Uani 1 1 d . . . . .
C6 C 0.4249(4) 0.53966(16) 0.69066(14) 0.0287(5) Uani 1 1 d . . . . .
C7 C 0.1026(3) 0.25864(15) 0.50384(14) 0.0241(4) Uani 1 1 d . . . . .
C8 C 0.0306(3) 0.16357(16) 0.51121(16) 0.0315(5) Uani 1 1 d . . . . .
H8A H 0.058060 0.152452 0.564902 0.038 Uiso 1 1 calc R U . . .
C9 C -0.0811(4) 0.08564(17) 0.43970(17) 0.0370(6) Uani 1 1 d . . . . .
H9A H -0.131012 0.021193 0.445083 0.044 Uiso 1 1 calc R U . . .
C10 C -0.1213(4) 0.09931(18) 0.36123(17) 0.0387(6) Uani 1 1 d . . . . .
H10A H -0.198713 0.045381 0.312602 0.046 Uiso 1 1 calc R U . . .
C11 C -0.0464(4) 0.19343(18) 0.35465(15) 0.0338(5) Uani 1 1 d . . . . .
C12 C 0.0637(3) 0.27543(17) 0.42395(15) 0.0291(5) Uani 1 1 d . . . . .
C13 C 0.1383(5) 0.3776(2) 0.41516(19) 0.0440(7) Uani 1 1 d . . . . .
H13A H 0.284(5) 0.406(2) 0.436(2) 0.058(9) Uiso 1 1 d . . . . .
H13B H 0.101(5) 0.378(3) 0.359(3) 0.079(11) Uiso 1 1 d . . . . .
H13C H 0.073(5) 0.423(3) 0.450(2) 0.074(11) Uiso 1 1 d . . . . .
C14 C 0.7682(3) 0.98792(17) 1.03581(13) 0.0272(5) Uani 1 1 d . . . . .
H14A H 0.795265 1.010772 1.096549 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7570(3) 0.89059(17) 0.99300(14) 0.0289(5) Uani 1 1 d . . . . .
H15A H 0.775164 0.846446 1.024692 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7195(3) 0.85594(16) 0.90436(14) 0.0271(5) Uani 1 1 d . . . . .
H16A H 0.714643 0.788829 0.876123 0.032 Uiso 1 1 calc R U . . .
C17 C 0.6891(3) 0.91878(14) 0.85639(12) 0.0206(4) Uani 1 1 d . . . . .
C18 C 0.6981(3) 1.01677(14) 0.90140(12) 0.0188(4) Uani 1 1 d . . . . .
C19 C 0.7399(3) 1.05219(16) 0.99004(13) 0.0240(4) Uani 1 1 d . . . . .
H19A H 0.748888 1.119720 1.018890 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6402(3) 0.88057(14) 0.76087(13) 0.0214(4) Uani 1 1 d . . . . .
C21 C 0.9528(3) 1.09500(17) 0.76418(15) 0.0309(5) Uani 1 1 d . . . . .
H21A H 0.993565 1.167092 0.793843 0.046 Uiso 1 1 calc R U . . .
H21B H 1.026031 1.062259 0.796612 0.046 Uiso 1 1 calc R U . . .
H21C H 0.981479 1.082793 0.706866 0.046 Uiso 1 1 calc R U . . .
C22 C 0.6574(3) 0.94812(14) 0.71442(12) 0.0197(4) Uani 1 1 d . . . . .
C23 C 0.5940(3) 0.92100(15) 0.62268(13) 0.0207(4) Uani 1 1 d . . . . .
C24 C 0.4197(3) 0.77415(15) 0.49896(12) 0.0201(4) Uani 1 1 d . . . . .
C25 C 0.3262(3) 0.67119(15) 0.46764(14) 0.0255(5) Uani 1 1 d . . . . .
H25A H 0.333980 0.630324 0.503490 0.031 Uiso 1 1 calc R U . . .
C26 C 0.2236(3) 0.63048(16) 0.38445(14) 0.0276(5) Uani 1 1 d . . . . .
H26A H 0.159212 0.560708 0.362517 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2120(3) 0.69007(16) 0.33134(14) 0.0278(5) Uani 1 1 d . . . . .
H27A H 0.139858 0.661651 0.273708 0.033 Uiso 1 1 calc R U . . .
C28 C 0.3061(3) 0.78947(16) 0.36383(13) 0.0264(5) Uani 1 1 d . . . . .
H28A H 0.300284 0.831312 0.328747 0.032 Uiso 1 1 calc R U . . .
C29 C 0.7454(6) 0.3320(2) 0.0929(2) 0.0628(9) Uani 1 1 d . . . . .
H29A H 0.656482 0.314004 0.036921 0.094 Uiso 1 1 calc R U . . .
H29B H 0.841305 0.293112 0.088388 0.094 Uiso 1 1 calc R U . . .
H29C H 0.667586 0.317334 0.134573 0.094 Uiso 1 1 calc R U . . .
C30 C 0.8523(4) 0.44009(19) 0.12117(17) 0.0425(6) Uani 1 1 d . . . . .
C31 C 0.8965(4) 0.58870(18) 0.08310(17) 0.0397(6) Uani 1 1 d . . . . .
H31A H 1.040428 0.600054 0.085710 0.048 Uiso 1 1 calc R U . . .
H31B H 0.877803 0.626296 0.139178 0.048 Uiso 1 1 calc R U . . .
C32 C 0.8053(5) 0.6229(2) 0.0136(2) 0.0547(8) Uani 1 1 d . . . . .
H32A H 0.868197 0.694323 0.025199 0.082 Uiso 1 1 calc R U . . .
H32B H 0.824923 0.585221 -0.041470 0.082 Uiso 1 1 calc R U . . .
H32C H 0.662982 0.611353 0.011772 0.082 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
Cl1 C11 1.747(3) . ?
S1 O3 1.4283(16) . ?
S1 O4 1.4334(15) . ?
S1 N3 1.6304(17) . ?
S1 C18 1.7575(19) . ?
O1 C6 1.216(3) . ?
O2 C6 1.314(3) . ?
O2 H2C 0.94(4) . ?
O5 C20 1.279(2) . ?
O6 C23 1.240(2) . ?
O7 C30 1.196(3) . ?
O8 C30 1.342(3) . ?
O8 C31 1.439(3) . ?
N1 C5 1.341(3) . ?
N1 C4 1.338(3) . ?
N2 C5 1.369(3) . ?
N2 C7 1.405(3) . ?
N2 H2A 0.83(3) . ?
N3 C22 1.443(2) . ?
N3 C21 1.473(3) . ?
N4 C24 1.360(3) . ?
N4 C23 1.383(3) . ?
N4 H4A 0.90(3) . ?
N5 C24 1.342(3) . ?
N5 C28 1.350(3) . ?
N5 H5A 0.90(3) . ?
C1 C2 1.384(3) . ?
C1 C5 1.423(3) . ?
C1 C6 1.485(3) . ?
C2 C3 1.377(3) . ?
C2 H2B 0.9500 . ?
C3 C4 1.376(3) . ?
C3 H3A 0.9500 . ?
C4 H4B 0.9500 . ?
C7 C8 1.396(3) . ?
C7 C12 1.414(3) . ?
C8 C9 1.384(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.371(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.381(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.389(3) . ?
C12 C13 1.504(3) . ?
C13 H13A 0.99(3) . ?
C13 H13B 0.94(4) . ?
C13 H13C 1.00(4) . ?
C14 C15 1.377(3) . ?
C14 C19 1.382(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.394(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.398(3) . ?
C17 C20 1.494(3) . ?
C18 C19 1.387(3) . ?
C19 H19A 0.9500 . ?
C20 C22 1.393(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.444(3) . ?
C24 C25 1.399(3) . ?
C25 C26 1.368(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.396(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.357(3) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.482(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.498(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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 118.30(10) . . ?
O3 S1 N3 108.25(9) . . ?
O4 S1 N3 108.61(9) . . ?
O3 S1 C18 108.64(9) . . ?
O4 S1 C18 109.75(9) . . ?
N3 S1 C18 102.05(9) . . ?
C6 O2 H2C 110(2) . . ?
C30 O8 C31 116.5(2) . . ?
C5 N1 C4 118.2(2) . . ?
C5 N2 C7 131.03(19) . . ?
C5 N2 H2A 111.3(18) . . ?
C7 N2 H2A 117.6(18) . . ?
C22 N3 C21 115.61(17) . . ?
C22 N3 S1 113.54(13) . . ?
C21 N3 S1 116.95(14) . . ?
C24 N4 C23 126.44(17) . . ?
C24 N4 H4A 118.5(17) . . ?
C23 N4 H4A 114.1(17) . . ?
C24 N5 C28 122.74(19) . . ?
C24 N5 H5A 116.8(17) . . ?
C28 N5 H5A 120.5(17) . . ?
C2 C1 C5 117.67(19) . . ?
C2 C1 C6 119.6(2) . . ?
C5 C1 C6 122.70(19) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2B 119.6 . . ?
C1 C2 H2B 119.6 . . ?
C4 C3 C2 117.2(2) . . ?
C4 C3 H3A 121.4 . . ?
C2 C3 H3A 121.4 . . ?
N1 C4 C3 124.6(2) . . ?
N1 C4 H4B 117.7 . . ?
C3 C4 H4B 117.7 . . ?
N1 C5 N2 119.07(19) . . ?
N1 C5 C1 121.4(2) . . ?
N2 C5 C1 119.47(18) . . ?
O1 C6 O2 123.1(2) . . ?
O1 C6 C1 124.6(2) . . ?
O2 C6 C1 112.40(19) . . ?
C8 C7 N2 123.2(2) . . ?
C8 C7 C12 120.5(2) . . ?
N2 C7 C12 116.24(19) . . ?
C9 C8 C7 119.5(2) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C9 C10 C11 118.4(2) . . ?
C9 C10 H10A 120.8 . . ?
C11 C10 H10A 120.8 . . ?
C10 C11 C12 123.3(2) . . ?
C10 C11 Cl1 116.71(19) . . ?
C12 C11 Cl1 120.0(2) . . ?
C11 C12 C7 116.9(2) . . ?
C11 C12 C13 122.0(2) . . ?
C7 C12 C13 121.1(2) . . ?
C12 C13 H13A 112.5(18) . . ?
C12 C13 H13B 112(2) . . ?
H13A C13 H13B 110(3) . . ?
C12 C13 H13C 108(2) . . ?
H13A C13 H13C 108(3) . . ?
H13B C13 H13C 105(3) . . ?
C15 C14 C19 119.71(19) . . ?
C15 C14 H14A 120.1 . . ?
C19 C14 H14A 120.1 . . ?
C14 C15 C16 121.09(19) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C15 C16 C17 120.5(2) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C16 C17 C18 117.20(18) . . ?
C16 C17 C20 120.70(18) . . ?
C18 C17 C20 122.04(17) . . ?
C19 C18 C17 122.34(18) . . ?
C19 C18 S1 120.45(15) . . ?
C17 C18 S1 117.20(14) . . ?
C14 C19 C18 119.09(19) . . ?
C14 C19 H19A 120.5 . . ?
C18 C19 H19A 120.5 . . ?
O5 C20 C22 122.66(18) . . ?
O5 C20 C17 117.77(17) . . ?
C22 C20 C17 119.55(17) . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 N3 120.90(17) . . ?
C20 C22 C23 124.74(18) . . ?
N3 C22 C23 114.34(16) . . ?
O6 C23 N4 121.62(18) . . ?
O6 C23 C22 124.13(18) . . ?
N4 C23 C22 114.25(17) . . ?
N5 C24 N4 119.87(18) . . ?
N5 C24 C25 118.79(18) . . ?
N4 C24 C25 121.33(18) . . ?
C26 C25 C24 118.8(2) . . ?
C26 C25 H25A 120.6 . . ?
C24 C25 H25A 120.6 . . ?
C25 C26 C27 120.9(2) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C28 C27 C26 118.6(2) . . ?
C28 C27 H27A 120.7 . . ?
C26 C27 H27A 120.7 . . ?
N5 C28 C27 120.2(2) . . ?
N5 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O7 C30 O8 123.0(2) . . ?
O7 C30 C29 125.6(3) . . ?
O8 C30 C29 111.4(2) . . ?
O8 C31 C32 107.3(2) . . ?
O8 C31 H31A 110.2 . . ?
C32 C31 H31A 110.2 . . ?
O8 C31 H31B 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
O3 S1 N3 C22 -59.97(16) . . . . ?
O4 S1 N3 C22 170.40(13) . . . . ?
C18 S1 N3 C22 54.52(15) . . . . ?
O3 S1 N3 C21 161.41(15) . . . . ?
O4 S1 N3 C21 31.78(17) . . . . ?
C18 S1 N3 C21 -84.10(16) . . . . ?
C5 C1 C2 C3 -0.9(3) . . . . ?
C6 C1 C2 C3 -179.8(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C5 N1 C4 C3 0.7(4) . . . . ?
C2 C3 C4 N1 0.8(4) . . . . ?
C4 N1 C5 N2 176.6(2) . . . . ?
C4 N1 C5 C1 -2.3(3) . . . . ?
C7 N2 C5 N1 -1.0(3) . . . . ?
C7 N2 C5 C1 178.0(2) . . . . ?
C2 C1 C5 N1 2.4(3) . . . . ?
C6 C1 C5 N1 -178.7(2) . . . . ?
C2 C1 C5 N2 -176.5(2) . . . . ?
C6 C1 C5 N2 2.4(3) . . . . ?
C2 C1 C6 O1 174.5(2) . . . . ?
C5 C1 C6 O1 -4.3(4) . . . . ?
C2 C1 C6 O2 -5.5(3) . . . . ?
C5 C1 C6 O2 175.6(2) . . . . ?
C5 N2 C7 C8 13.1(4) . . . . ?
C5 N2 C7 C12 -168.4(2) . . . . ?
N2 C7 C8 C9 177.9(2) . . . . ?
C12 C7 C8 C9 -0.6(3) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 C12 -1.5(4) . . . . ?
C9 C10 C11 Cl1 178.86(19) . . . . ?
C10 C11 C12 C7 1.6(4) . . . . ?
Cl1 C11 C12 C7 -178.80(16) . . . . ?
C10 C11 C12 C13 -178.2(2) . . . . ?
Cl1 C11 C12 C13 1.4(3) . . . . ?
C8 C7 C12 C11 -0.5(3) . . . . ?
N2 C7 C12 C11 -179.1(2) . . . . ?
C8 C7 C12 C13 179.3(2) . . . . ?
N2 C7 C12 C13 0.7(3) . . . . ?
C19 C14 C15 C16 0.6(3) . . . . ?
C14 C15 C16 C17 -1.1(4) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C15 C16 C17 C20 -177.4(2) . . . . ?
C16 C17 C18 C19 1.4(3) . . . . ?
C20 C17 C18 C19 178.82(19) . . . . ?
C16 C17 C18 S1 -177.62(16) . . . . ?
C20 C17 C18 S1 -0.2(3) . . . . ?
O3 S1 C18 C19 -98.06(18) . . . . ?
O4 S1 C18 C19 32.7(2) . . . . ?
N3 S1 C18 C19 147.74(17) . . . . ?
O3 S1 C18 C17 81.01(18) . . . . ?
O4 S1 C18 C17 -148.24(16) . . . . ?
N3 S1 C18 C17 -33.19(18) . . . . ?
C15 C14 C19 C18 0.8(3) . . . . ?
C17 C18 C19 C14 -1.9(3) . . . . ?
S1 C18 C19 C14 177.16(17) . . . . ?
C16 C17 C20 O5 17.2(3) . . . . ?
C18 C17 C20 O5 -160.1(2) . . . . ?
C16 C17 C20 C22 -164.6(2) . . . . ?
C18 C17 C20 C22 18.1(3) . . . . ?
O5 C20 C22 N3 -176.19(19) . . . . ?
C17 C20 C22 N3 5.6(3) . . . . ?
O5 C20 C22 C23 5.4(3) . . . . ?
C17 C20 C22 C23 -172.76(19) . . . . ?
C21 N3 C22 C20 93.6(2) . . . . ?
S1 N3 C22 C20 -45.6(2) . . . . ?
C21 N3 C22 C23 -87.8(2) . . . . ?
S1 N3 C22 C23 132.97(16) . . . . ?
C24 N4 C23 O6 -10.5(3) . . . . ?
C24 N4 C23 C22 168.80(19) . . . . ?
C20 C22 C23 O6 177.2(2) . . . . ?
N3 C22 C23 O6 -1.3(3) . . . . ?
C20 C22 C23 N4 -2.1(3) . . . . ?
N3 C22 C23 N4 179.40(17) . . . . ?
C28 N5 C24 N4 -177.35(19) . . . . ?
C28 N5 C24 C25 1.5(3) . . . . ?
C23 N4 C24 N5 7.5(3) . . . . ?
C23 N4 C24 C25 -171.3(2) . . . . ?
N5 C24 C25 C26 -1.1(3) . . . . ?
N4 C24 C25 C26 177.7(2) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C24 N5 C28 C27 -0.9(3) . . . . ?
C26 C27 C28 N5 -0.1(3) . . . . ?
C31 O8 C30 O7 1.0(4) . . . . ?
C31 O8 C30 C29 -178.9(2) . . . . ?
C30 O8 C31 C32 -176.0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2A O1 0.83(3) 1.98(3) 2.702(2) 145(2) . yes
O2 H2C O5 0.94(4) 1.62(4) 2.545(2) 169(3) . yes
N4 H4A O5 0.90(3) 1.77(3) 2.551(2) 144(2) . yes
N5 H5A O6 0.90(3) 1.94(3) 2.641(2) 133(2) . yes
N5 H5A O6 0.90(3) 2.30(3) 2.913(2) 125(2) 2_676 yes

_refine_diff_density_max         0.385
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_T_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1913249'
loop_
_audit_author_name
_audit_author_address
'Duanxiu Li'
;Suzhou Insitute of Nano Tech and Nano Bionics
China
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H13 N3 O4 S, C13 H11 Cl N2 O2, C H Cl3'
_chemical_formula_sum            'C29 H25 Cl4 N5 O6 S'
_chemical_formula_weight         713.40

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2799(5)
_cell_length_b                   13.8946(11)
_cell_length_c                   16.4922(13)
_cell_angle_alpha                68.131(7)
_cell_angle_beta                 82.312(6)
_cell_angle_gamma                81.865(6)
_cell_volume                     1526.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    2702
_cell_measurement_theta_min      3.3410
_cell_measurement_theta_max      28.4510

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.509
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78584
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19767
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.838
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5977
_reflns_number_gt                3367
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5977
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 1.06758(16) 0.41151(10) 0.26513(8) 0.0858(4) Uani 1 1 d . . . . .
Cl2 Cl 0.82154(17) 0.80437(10) -0.01639(8) 0.0845(4) Uani 1 1 d . . . . .
Cl3 Cl 0.94526(16) 0.70734(9) 0.15651(8) 0.0799(4) Uani 1 1 d . . . . .
Cl4 Cl 0.84309(15) 0.93000(8) 0.08551(8) 0.0720(3) Uani 1 1 d . . . . .
S1 S 0.42625(12) 0.80048(7) 0.85508(6) 0.0453(3) Uani 1 1 d . . . . .
O1 O 0.6620(4) 0.43684(19) 0.63229(19) 0.0668(8) Uani 1 1 d . . . . .
O2 O 0.5519(4) 0.4011(2) 0.77197(19) 0.0673(8) Uani 1 1 d . . . . .
H2C H 0.513(6) 0.477(4) 0.748(3) 0.122(18) Uiso 1 1 d . . . . .
O3 O 0.6235(3) 0.79181(19) 0.83446(17) 0.0545(7) Uani 1 1 d . . . . .
O4 O 0.3467(4) 0.86622(19) 0.90245(17) 0.0608(7) Uani 1 1 d . . . . .
O5 O 0.4260(3) 0.59249(17) 0.72392(16) 0.0491(6) Uani 1 1 d . . . . .
O6 O 0.4243(3) 0.91021(17) 0.58495(16) 0.0508(6) Uani 1 1 d . . . . .
N1 N 0.7961(4) 0.1087(2) 0.6947(2) 0.0530(8) Uani 1 1 d . . . . .
N2 N 0.8215(4) 0.2735(2) 0.5882(2) 0.0486(8) Uani 1 1 d . . . . .
H2A H 0.786(4) 0.335(3) 0.580(2) 0.037(10) Uiso 1 1 d . . . . .
N3 N 0.3278(3) 0.83709(19) 0.76316(18) 0.0393(7) Uani 1 1 d . . . . .
N4 N 0.4854(4) 0.7465(2) 0.5815(2) 0.0423(7) Uani 1 1 d . . . . .
H4A H 0.500(5) 0.678(3) 0.618(3) 0.063(12) Uiso 1 1 d . . . . .
N5 N 0.5556(4) 0.8706(2) 0.4427(2) 0.0424(7) Uani 1 1 d . . . . .
H5A H 0.507(5) 0.916(3) 0.468(3) 0.062(12) Uiso 1 1 d . . . . .
C1 C 0.6734(4) 0.2600(3) 0.7308(2) 0.0427(9) Uani 1 1 d . . . . .
C2 C 0.6180(5) 0.1945(3) 0.8151(3) 0.0546(10) Uani 1 1 d . . . . .
H2B H 0.557901 0.223714 0.856598 0.065 Uiso 1 1 calc R U . . .
C3 C 0.6493(5) 0.0873(3) 0.8392(3) 0.0604(11) Uani 1 1 d . . . . .
H3A H 0.612068 0.041678 0.896520 0.072 Uiso 1 1 calc R U . . .
C4 C 0.7365(5) 0.0505(3) 0.7762(3) 0.0614(12) Uani 1 1 d . . . . .
H4B H 0.756544 -0.022964 0.791831 0.074 Uiso 1 1 calc R U . . .
C5 C 0.7644(4) 0.2125(3) 0.6724(3) 0.0443(9) Uani 1 1 d . . . . .
C6 C 0.6302(5) 0.3743(3) 0.7063(3) 0.0504(9) Uani 1 1 d . . . . .
C7 C 0.9147(4) 0.2493(3) 0.5167(3) 0.0428(9) Uani 1 1 d . . . . .
C8 C 0.9863(5) 0.1485(3) 0.5219(3) 0.0523(10) Uani 1 1 d . . . . .
H8A H 0.969884 0.091521 0.575620 0.063 Uiso 1 1 calc R U . . .
C9 C 1.0798(5) 0.1317(3) 0.4501(3) 0.0610(11) Uani 1 1 d . . . . .
H9A H 1.127864 0.062707 0.455006 0.073 Uiso 1 1 calc R U . . .
C10 C 1.1061(5) 0.2115(4) 0.3712(3) 0.0606(11) Uani 1 1 d . . . . .
H10A H 1.172497 0.198939 0.321878 0.073 Uiso 1 1 calc R U . . .
C11 C 1.0330(5) 0.3104(3) 0.3659(3) 0.0546(10) Uani 1 1 d . . . . .
C12 C 0.9358(4) 0.3337(3) 0.4356(3) 0.0495(10) Uani 1 1 d . . . . .
C13 C 0.8574(6) 0.4426(3) 0.4265(3) 0.0705(13) Uani 1 1 d . . . . .
H13A H 0.938083 0.472308 0.452100 0.106 Uiso 1 1 calc R U . . .
H13B H 0.732229 0.441306 0.457129 0.106 Uiso 1 1 calc R U . . .
H13C H 0.850482 0.485236 0.364207 0.106 Uiso 1 1 calc R U . . .
C14 C 0.2612(5) 0.5387(3) 1.0405(3) 0.0621(11) Uani 1 1 d . . . . .
H14A H 0.237847 0.510630 1.102512 0.075 Uiso 1 1 calc R U . . .
C15 C 0.2391(5) 0.4802(3) 0.9916(3) 0.0585(11) Uani 1 1 d . . . . .
H15A H 0.197419 0.412880 1.020030 0.070 Uiso 1 1 calc R U . . .
C16 C 0.2770(4) 0.5186(3) 0.9012(3) 0.0506(10) Uani 1 1 d . . . . .
H16A H 0.262450 0.477445 0.868083 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3364(4) 0.6175(2) 0.8590(2) 0.0390(8) Uani 1 1 d . . . . .
C18 C 0.3541(4) 0.6758(3) 0.9102(2) 0.0432(9) Uani 1 1 d . . . . .
C19 C 0.3168(5) 0.6375(3) 1.0002(3) 0.0528(10) Uani 1 1 d . . . . .
H19A H 0.329265 0.678505 1.033771 0.063 Uiso 1 1 calc R U . . .
C20 C 0.3827(4) 0.6586(2) 0.7620(2) 0.0378(8) Uani 1 1 d . . . . .
C21 C 0.1275(5) 0.8762(3) 0.7662(3) 0.0587(11) Uani 1 1 d . . . . .
H21A H 0.105734 0.923876 0.798638 0.088 Uiso 1 1 calc R U . . .
H21B H 0.091646 0.913276 0.706364 0.088 Uiso 1 1 calc R U . . .
H21C H 0.052775 0.817344 0.795743 0.088 Uiso 1 1 calc R U . . .
C22 C 0.3795(4) 0.7661(2) 0.7174(2) 0.0366(8) Uani 1 1 d . . . . .
C23 C 0.4291(4) 0.8150(3) 0.6248(2) 0.0408(8) Uani 1 1 d . . . . .
C24 C 0.5581(4) 0.7697(3) 0.4973(2) 0.0390(8) Uani 1 1 d . . . . .
C25 C 0.6370(5) 0.6930(3) 0.4641(3) 0.0458(9) Uani 1 1 d . . . . .
H25A H 0.638936 0.621318 0.500115 0.055 Uiso 1 1 calc R U . . .
C26 C 0.7115(5) 0.7225(3) 0.3788(3) 0.0523(10) Uani 1 1 d . . . . .
H26A H 0.766228 0.670664 0.355848 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7085(5) 0.8262(3) 0.3256(3) 0.0512(9) Uani 1 1 d . . . . .
H27A H 0.761282 0.845913 0.266493 0.061 Uiso 1 1 calc R U . . .
C28 C 0.6297(5) 0.8992(3) 0.3586(2) 0.0498(9) Uani 1 1 d . . . . .
H28A H 0.626203 0.970948 0.322612 0.060 Uiso 1 1 calc R U . . .
C29 C 0.9424(5) 0.8208(3) 0.0616(3) 0.0607(11) Uani 1 1 d . . . . .
H29A H 1.073856 0.832039 0.036438 0.073 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
Cl1 C11 1.746(4) . ?
Cl2 C29 1.748(4) . ?
Cl3 C29 1.760(4) . ?
Cl4 C29 1.744(4) . ?
S1 O4 1.429(3) . ?
S1 O3 1.429(2) . ?
S1 N3 1.638(3) . ?
S1 C18 1.749(4) . ?
O1 C6 1.220(4) . ?
O2 C6 1.308(5) . ?
O2 H2C 0.99(5) . ?
O5 C20 1.278(4) . ?
O6 C23 1.237(4) . ?
N1 C4 1.334(5) . ?
N1 C5 1.343(4) . ?
N2 C5 1.374(5) . ?
N2 C7 1.408(5) . ?
N2 H2A 0.82(3) . ?
N3 C22 1.434(4) . ?
N3 C21 1.484(4) . ?
N4 C24 1.353(4) . ?
N4 C23 1.380(4) . ?
N4 H4A 0.92(4) . ?
N5 C28 1.349(4) . ?
N5 C24 1.353(4) . ?
N5 H5A 0.89(4) . ?
C1 C2 1.391(5) . ?
C1 C5 1.407(5) . ?
C1 C6 1.483(5) . ?
C2 C3 1.384(5) . ?
C2 H2B 0.9500 . ?
C3 C4 1.368(6) . ?
C3 H3A 0.9500 . ?
C4 H4B 0.9500 . ?
C7 C8 1.398(5) . ?
C7 C12 1.420(5) . ?
C8 C9 1.366(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.370(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.377(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.387(5) . ?
C12 C13 1.499(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.377(5) . ?
C14 C15 1.377(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.391(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.398(5) . ?
C17 C20 1.492(5) . ?
C18 C19 1.381(5) . ?
C19 H19A 0.9500 . ?
C20 C22 1.396(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.439(4) . ?
C24 C25 1.394(5) . ?
C25 C26 1.367(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.379(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.349(5) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 1.0000 . ?

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
O4 S1 O3 118.88(16) . . ?
O4 S1 N3 109.06(15) . . ?
O3 S1 N3 107.75(15) . . ?
O4 S1 C18 109.01(17) . . ?
O3 S1 C18 109.16(15) . . ?
N3 S1 C18 101.58(15) . . ?
C6 O2 H2C 107(3) . . ?
C4 N1 C5 116.9(3) . . ?
C5 N2 C7 132.4(3) . . ?
C5 N2 H2A 110(2) . . ?
C7 N2 H2A 118(2) . . ?
C22 N3 C21 115.4(3) . . ?
C22 N3 S1 112.8(2) . . ?
C21 N3 S1 116.3(2) . . ?
C24 N4 C23 127.2(3) . . ?
C24 N4 H4A 117(2) . . ?
C23 N4 H4A 114(2) . . ?
C28 N5 C24 122.6(3) . . ?
C28 N5 H5A 123(2) . . ?
C24 N5 H5A 114(3) . . ?
C2 C1 C5 117.1(3) . . ?
C2 C1 C6 119.2(4) . . ?
C5 C1 C6 123.6(3) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2B 119.6 . . ?
C1 C2 H2B 119.6 . . ?
C4 C3 C2 116.5(4) . . ?
C4 C3 H3A 121.8 . . ?
C2 C3 H3A 121.8 . . ?
N1 C4 C3 125.8(4) . . ?
N1 C4 H4B 117.1 . . ?
C3 C4 H4B 117.1 . . ?
N1 C5 N2 117.6(4) . . ?
N1 C5 C1 122.8(3) . . ?
N2 C5 C1 119.6(3) . . ?
O1 C6 O2 123.5(3) . . ?
O1 C6 C1 123.5(4) . . ?
O2 C6 C1 113.0(4) . . ?
C8 C7 N2 123.8(3) . . ?
C8 C7 C12 119.5(4) . . ?
N2 C7 C12 116.7(3) . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 121.8(4) . . ?
C8 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
C9 C10 C11 117.7(4) . . ?
C9 C10 H10A 121.1 . . ?
C11 C10 H10A 121.1 . . ?
C10 C11 C12 123.8(4) . . ?
C10 C11 Cl1 117.4(3) . . ?
C12 C11 Cl1 118.8(3) . . ?
C11 C12 C7 116.8(4) . . ?
C11 C12 C13 121.9(4) . . ?
C7 C12 C13 121.3(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.5(4) . . ?
C19 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C18 118.1(3) . . ?
C16 C17 C20 120.5(3) . . ?
C18 C17 C20 121.4(3) . . ?
C19 C18 C17 122.0(3) . . ?
C19 C18 S1 121.0(3) . . ?
C17 C18 S1 117.0(3) . . ?
C14 C19 C18 118.8(4) . . ?
C14 C19 H19A 120.6 . . ?
C18 C19 H19A 120.6 . . ?
O5 C20 C22 123.1(3) . . ?
O5 C20 C17 117.7(3) . . ?
C22 C20 C17 119.2(3) . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 N3 120.9(3) . . ?
C20 C22 C23 124.4(3) . . ?
N3 C22 C23 114.7(3) . . ?
O6 C23 N4 120.8(3) . . ?
O6 C23 C22 124.6(3) . . ?
N4 C23 C22 114.6(3) . . ?
N5 C24 N4 119.6(3) . . ?
N5 C24 C25 118.2(3) . . ?
N4 C24 C25 122.3(3) . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 H25A 120.5 . . ?
C24 C25 H25A 120.5 . . ?
C25 C26 C27 121.1(4) . . ?
C25 C26 H26A 119.4 . . ?
C27 C26 H26A 119.4 . . ?
C28 C27 C26 119.0(4) . . ?
C28 C27 H27A 120.5 . . ?
C26 C27 H27A 120.5 . . ?
C27 C28 N5 120.1(3) . . ?
C27 C28 H28A 119.9 . . ?
N5 C28 H28A 119.9 . . ?
Cl4 C29 Cl2 110.5(2) . . ?
Cl4 C29 Cl3 111.4(2) . . ?
Cl2 C29 Cl3 109.8(2) . . ?
Cl4 C29 H29A 108.4 . . ?
Cl2 C29 H29A 108.4 . . ?
Cl3 C29 H29A 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2C O5 0.99(5) 1.56(5) 2.545(3) 170(5) . yes
N2 H2A O1 0.82(3) 1.98(3) 2.698(4) 146(3) . yes
N4 H4A O5 0.92(4) 1.77(4) 2.555(4) 142(3) . yes
N5 H5A O6 0.89(4) 1.92(4) 2.634(4) 136(3) . yes
N5 H5A O6 0.89(4) 2.34(4) 2.929(4) 123(3) 2_676 yes

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_T_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1913250'
loop_
_audit_author_name
_audit_author_address
'Duanxiu Li'
;Suzhou Insitute of Nano Tech and Nano Bionics
China
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H13 N3 O4 S, C13 H11 Cl N2 O2, C H2 Cl2'
_chemical_formula_sum            'C29 H26 Cl3 N5 O6 S'
_chemical_formula_weight         678.96

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2499(2)
_cell_length_b                   13.7111(6)
_cell_length_c                   15.8281(7)
_cell_angle_alpha                71.255(4)
_cell_angle_beta                 85.172(3)
_cell_angle_gamma                83.669(3)
_cell_volume                     1478.85(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7012
_cell_measurement_theta_min      3.4920
_cell_measurement_theta_max      29.0750

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.434
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17757
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.831
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5360
_reflns_number_gt                4247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0765P)²+0.7816P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5360
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1344
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl -0.06493(11) 0.59777(7) 0.74606(5) 0.0588(3) Uani 1 1 d . . . . .
Cl2 Cl 0.19263(15) 0.07296(8) 0.93848(7) 0.0760(3) Uani 1 1 d . . . . .
Cl3 Cl 0.09459(18) 0.29564(8) 0.86644(10) 0.0995(4) Uani 1 1 d . . . . .
S1 S 0.54338(9) 0.19510(5) 0.13356(4) 0.03248(19) Uani 1 1 d . . . . .
O1 O 0.3224(3) 0.56188(14) 0.37119(13) 0.0460(5) Uani 1 1 d . . . . .
O2 O 0.4387(3) 0.59322(16) 0.23123(13) 0.0482(5) Uani 1 1 d . . . . .
H2C H 0.474(5) 0.522(3) 0.253(3) 0.072 Uiso 1 1 d . U . . .
O3 O 0.3471(3) 0.20668(15) 0.15108(13) 0.0417(5) Uani 1 1 d . . . . .
O4 O 0.6166(3) 0.12795(15) 0.08318(13) 0.0458(5) Uani 1 1 d . . . . .
O5 O 0.5606(3) 0.40315(13) 0.27874(12) 0.0359(4) Uani 1 1 d . . . . .
O6 O 0.5648(3) 0.08798(13) 0.41246(12) 0.0356(4) Uani 1 1 d . . . . .
N1 N 0.1856(3) 0.88820(16) 0.31162(16) 0.0381(5) Uani 1 1 d . . . . .
N2 N 0.1652(3) 0.72548(17) 0.41835(15) 0.0335(5) Uani 1 1 d . . . . .
H2A H 0.203(4) 0.662(2) 0.4262(19) 0.040 Uiso 1 1 d . U . . .
N3 N 0.6437(3) 0.15774(15) 0.22941(14) 0.0304(5) Uani 1 1 d . . . . .
N4 N 0.5060(3) 0.25245(17) 0.42046(14) 0.0302(5) Uani 1 1 d . . . . .
H4A H 0.502(4) 0.314(2) 0.3892(19) 0.036 Uiso 1 1 d . U . . .
N5 N 0.4422(3) 0.13250(17) 0.56026(15) 0.0320(5) Uani 1 1 d . . . . .
H5A H 0.486(4) 0.091(2) 0.541(2) 0.038 Uiso 1 1 d . U . . .
C1 C 0.3106(3) 0.73634(19) 0.27306(17) 0.0311(6) Uani 1 1 d . . . . .
C2 C 0.3671(4) 0.7996(2) 0.18929(18) 0.0381(6) Uani 1 1 d . . . . .
H2B H 0.429784 0.769526 0.147259 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3331(4) 0.9059(2) 0.16638(19) 0.0422(7) Uani 1 1 d . . . . .
H3A H 0.370487 0.949846 0.109073 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2432(4) 0.9454(2) 0.2297(2) 0.0422(7) Uani 1 1 d . . . . .
H4B H 0.220196 1.018408 0.214441 0.051 Uiso 1 1 calc R U . . .
C5 C 0.2183(3) 0.78555(19) 0.33362(17) 0.0305(6) Uani 1 1 d . . . . .
C6 C 0.3559(4) 0.6229(2) 0.29704(18) 0.0344(6) Uani 1 1 d . . . . .
C7 C 0.0763(3) 0.75210(19) 0.49127(17) 0.0311(6) Uani 1 1 d . . . . .
C8 C 0.0039(4) 0.8522(2) 0.48619(19) 0.0360(6) Uani 1 1 d . . . . .
H8A H 0.016862 0.907050 0.431760 0.043 Uiso 1 1 calc R U . . .
C9 C -0.0871(4) 0.8718(2) 0.5604(2) 0.0433(7) Uani 1 1 d . . . . .
H9A H -0.135499 0.940329 0.556210 0.052 Uiso 1 1 calc R U . . .
C10 C -0.1087(4) 0.7935(2) 0.6404(2) 0.0424(7) Uani 1 1 d . . . . .
H10A H -0.172176 0.806987 0.691075 0.051 Uiso 1 1 calc R U . . .
C11 C -0.0344(4) 0.6947(2) 0.64417(18) 0.0384(6) Uani 1 1 d . . . . .
C12 C 0.0587(3) 0.6703(2) 0.57231(18) 0.0339(6) Uani 1 1 d . . . . .
C13 C 0.1371(4) 0.5613(2) 0.5804(2) 0.0456(7) Uani 1 1 d . . . . .
H13A H 0.268452 0.561334 0.559866 0.068 Uiso 1 1 calc R U . . .
H13B H 0.068143 0.533873 0.543709 0.068 Uiso 1 1 calc R U . . .
H13C H 0.125674 0.517883 0.643009 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7340(4) 0.4503(2) -0.04413(19) 0.0446(7) Uani 1 1 d . . . . .
H14A H 0.763849 0.476120 -0.106483 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7552(4) 0.5094(2) 0.00955(19) 0.0410(7) Uani 1 1 d . . . . .
H15A H 0.800530 0.575634 -0.015983 0.049 Uiso 1 1 calc R U . . .
C16 C 0.7108(4) 0.4731(2) 0.10095(18) 0.0355(6) Uani 1 1 d . . . . .
H16A H 0.724845 0.514745 0.137324 0.043 Uiso 1 1 calc R U . . .
C17 C 0.6455(3) 0.37551(18) 0.13932(17) 0.0297(5) Uani 1 1 d . . . . .
C18 C 0.6262(3) 0.31732(19) 0.08334(16) 0.0295(5) Uani 1 1 d . . . . .
C19 C 0.6691(4) 0.3529(2) -0.00760(18) 0.0390(6) Uani 1 1 d . . . . .
H19A H 0.654591 0.311660 -0.044318 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5989(3) 0.33615(18) 0.23735(16) 0.0281(5) Uani 1 1 d . . . . .
C21 C 0.8417(4) 0.1189(2) 0.2262(2) 0.0408(7) Uani 1 1 d . . . . .
H21A H 0.857099 0.066702 0.195370 0.061 Uiso 1 1 calc R U . . .
H21B H 0.883363 0.087932 0.287133 0.061 Uiso 1 1 calc R U . . .
H21C H 0.915889 0.176410 0.193836 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5989(3) 0.22982(18) 0.27972(16) 0.0289(5) Uani 1 1 d . . . . .
C23 C 0.5573(3) 0.18268(19) 0.37399(17) 0.0293(5) Uani 1 1 d . . . . .
C24 C 0.4367(3) 0.23082(18) 0.50625(16) 0.0284(5) Uani 1 1 d . . . . .
C25 C 0.3582(4) 0.30873(19) 0.54084(17) 0.0319(6) Uani 1 1 d . . . . .
H25A H 0.354014 0.379186 0.504720 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2875(4) 0.2824(2) 0.62720(18) 0.0370(6) Uani 1 1 d . . . . .
H26A H 0.233793 0.334909 0.651166 0.044 Uiso 1 1 calc R U . . .
C27 C 0.2934(4) 0.1785(2) 0.68072(18) 0.0378(6) Uani 1 1 d . . . . .
H27A H 0.243209 0.160111 0.740584 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3720(4) 0.1048(2) 0.64566(17) 0.0346(6) Uani 1 1 d . . . . .
H28A H 0.377803 0.034027 0.680917 0.042 Uiso 1 1 calc R U . . .
C29 C 0.0764(7) 0.1809(3) 0.9608(3) 0.0967(16) Uani 1 1 d . . . . .
H29A H 0.129686 0.190579 1.012855 0.116 Uiso 1 1 calc R U . . .
H29B H -0.056349 0.169309 0.976301 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
Cl1 C11 1.745(3) . ?
Cl2 C29 1.743(4) . ?
Cl3 C29 1.796(5) . ?
S1 O3 1.428(2) . ?
S1 O4 1.4345(19) . ?
S1 N3 1.642(2) . ?
S1 C18 1.757(3) . ?
O1 C6 1.226(3) . ?
O2 C6 1.313(3) . ?
O2 H2C 0.93(4) . ?
O5 C20 1.285(3) . ?
O6 C23 1.242(3) . ?
N1 C5 1.336(3) . ?
N1 C4 1.341(4) . ?
N2 C5 1.378(3) . ?
N2 C7 1.405(3) . ?
N2 H2A 0.86(3) . ?
N3 C22 1.452(3) . ?
N3 C21 1.477(3) . ?
N4 C24 1.357(3) . ?
N4 C23 1.387(3) . ?
N4 H4A 0.83(3) . ?
N5 C24 1.343(3) . ?
N5 C28 1.352(3) . ?
N5 H5A 0.76(3) . ?
C1 C2 1.388(4) . ?
C1 C5 1.425(4) . ?
C1 C6 1.483(4) . ?
C2 C3 1.384(4) . ?
C2 H2B 0.9500 . ?
C3 C4 1.373(4) . ?
C3 H3A 0.9500 . ?
C4 H4B 0.9500 . ?
C7 C8 1.394(4) . ?
C7 C12 1.413(4) . ?
C8 C9 1.386(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.382(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.386(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.388(4) . ?
C12 C13 1.509(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.377(4) . ?
C14 C19 1.391(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.397(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.393(4) . ?
C17 C20 1.492(3) . ?
C18 C19 1.383(4) . ?
C19 H19A 0.9500 . ?
C20 C22 1.395(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.443(3) . ?
C24 C25 1.398(3) . ?
C25 C26 1.367(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.402(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.354(4) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?

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 118.69(12) . . ?
O3 S1 N3 108.28(11) . . ?
O4 S1 N3 108.68(11) . . ?
O3 S1 C18 109.65(11) . . ?
O4 S1 C18 109.07(12) . . ?
N3 S1 C18 101.01(11) . . ?
C6 O2 H2C 109(2) . . ?
C5 N1 C4 118.0(2) . . ?
C5 N2 C7 131.4(2) . . ?
C5 N2 H2A 110(2) . . ?
C7 N2 H2A 118(2) . . ?
C22 N3 C21 115.2(2) . . ?
C22 N3 S1 112.72(16) . . ?
C21 N3 S1 115.49(17) . . ?
C24 N4 C23 127.1(2) . . ?
C24 N4 H4A 118(2) . . ?
C23 N4 H4A 115(2) . . ?
C24 N5 C28 123.4(2) . . ?
C24 N5 H5A 117(2) . . ?
C28 N5 H5A 120(2) . . ?
C2 C1 C5 117.3(2) . . ?
C2 C1 C6 119.4(2) . . ?
C5 C1 C6 123.2(2) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2B 119.7 . . ?
C1 C2 H2B 119.7 . . ?
C4 C3 C2 117.4(3) . . ?
C4 C3 H3A 121.3 . . ?
C2 C3 H3A 121.3 . . ?
N1 C4 C3 124.6(2) . . ?
N1 C4 H4B 117.7 . . ?
C3 C4 H4B 117.7 . . ?
N1 C5 N2 118.9(2) . . ?
N1 C5 C1 122.1(2) . . ?
N2 C5 C1 119.0(2) . . ?
O1 C6 O2 122.5(2) . . ?
O1 C6 C1 123.9(2) . . ?
O2 C6 C1 113.6(2) . . ?
C8 C7 N2 123.5(2) . . ?
C8 C7 C12 120.2(2) . . ?
N2 C7 C12 116.3(2) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 C11 117.6(3) . . ?
C9 C10 H10A 121.2 . . ?
C11 C10 H10A 121.2 . . ?
C10 C11 C12 123.8(3) . . ?
C10 C11 Cl1 116.4(2) . . ?
C12 C11 Cl1 119.8(2) . . ?
C11 C12 C7 117.0(2) . . ?
C11 C12 C13 121.4(3) . . ?
C7 C12 C13 121.6(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 120.4(3) . . ?
C15 C14 H14A 119.8 . . ?
C19 C14 H14A 119.8 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C18 C17 C16 117.9(2) . . ?
C18 C17 C20 121.8(2) . . ?
C16 C17 C20 120.3(2) . . ?
C19 C18 C17 122.4(2) . . ?
C19 C18 S1 120.8(2) . . ?
C17 C18 S1 116.81(19) . . ?
C18 C19 C14 118.6(3) . . ?
C18 C19 H19A 120.7 . . ?
C14 C19 H19A 120.7 . . ?
O5 C20 C22 123.1(2) . . ?
O5 C20 C17 117.5(2) . . ?
C22 C20 C17 119.3(2) . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 C23 124.4(2) . . ?
C20 C22 N3 120.7(2) . . ?
C23 C22 N3 115.0(2) . . ?
O6 C23 N4 121.2(2) . . ?
O6 C23 C22 124.4(2) . . ?
N4 C23 C22 114.4(2) . . ?
N5 C24 N4 120.0(2) . . ?
N5 C24 C25 118.2(2) . . ?
N4 C24 C25 121.7(2) . . ?
C26 C25 C24 119.3(2) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C25 C26 C27 120.5(2) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C28 C27 C26 118.9(2) . . ?
C28 C27 H27A 120.6 . . ?
C26 C27 H27A 120.6 . . ?
N5 C28 C27 119.7(2) . . ?
N5 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
Cl2 C29 Cl3 111.4(2) . . ?
Cl2 C29 H29A 109.3 . . ?
Cl3 C29 H29A 109.3 . . ?
Cl2 C29 H29B 109.3 . . ?
Cl3 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?

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
O3 S1 N3 C22 -58.20(19) . . . . ?
O4 S1 N3 C22 171.60(17) . . . . ?
C18 S1 N3 C22 56.95(18) . . . . ?
O3 S1 N3 C21 166.49(18) . . . . ?
O4 S1 N3 C21 36.3(2) . . . . ?
C18 S1 N3 C21 -78.36(19) . . . . ?
C5 C1 C2 C3 -0.4(4) . . . . ?
C6 C1 C2 C3 -177.5(3) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C5 N1 C4 C3 0.3(4) . . . . ?
C2 C3 C4 N1 -0.4(5) . . . . ?
C4 N1 C5 N2 178.1(2) . . . . ?
C4 N1 C5 C1 -0.2(4) . . . . ?
C7 N2 C5 N1 0.5(4) . . . . ?
C7 N2 C5 C1 178.9(2) . . . . ?
C2 C1 C5 N1 0.3(4) . . . . ?
C6 C1 C5 N1 177.3(2) . . . . ?
C2 C1 C5 N2 -178.0(2) . . . . ?
C6 C1 C5 N2 -1.0(4) . . . . ?
C2 C1 C6 O1 175.1(3) . . . . ?
C5 C1 C6 O1 -1.9(4) . . . . ?
C2 C1 C6 O2 -4.0(4) . . . . ?
C5 C1 C6 O2 179.1(2) . . . . ?
C5 N2 C7 C8 7.5(4) . . . . ?
C5 N2 C7 C12 -173.9(2) . . . . ?
N2 C7 C8 C9 178.0(2) . . . . ?
C12 C7 C8 C9 -0.5(4) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C8 C9 C10 C11 0.7(4) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C9 C10 C11 Cl1 -179.8(2) . . . . ?
C10 C11 C12 C7 -0.3(4) . . . . ?
Cl1 C11 C12 C7 179.05(18) . . . . ?
C10 C11 C12 C13 179.9(3) . . . . ?
Cl1 C11 C12 C13 -0.8(4) . . . . ?
C8 C7 C12 C11 0.8(4) . . . . ?
N2 C7 C12 C11 -177.8(2) . . . . ?
C8 C7 C12 C13 -179.4(2) . . . . ?
N2 C7 C12 C13 2.0(4) . . . . ?
C19 C14 C15 C16 -0.5(4) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C15 C16 C17 C20 179.6(2) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C20 C17 C18 C19 -179.9(2) . . . . ?
C16 C17 C18 S1 -179.85(19) . . . . ?
C20 C17 C18 S1 0.2(3) . . . . ?
O3 S1 C18 C19 -102.5(2) . . . . ?
O4 S1 C18 C19 29.0(2) . . . . ?
N3 S1 C18 C19 143.4(2) . . . . ?
O3 S1 C18 C17 77.4(2) . . . . ?
O4 S1 C18 C17 -151.13(19) . . . . ?
N3 S1 C18 C17 -36.8(2) . . . . ?
C17 C18 C19 C14 0.1(4) . . . . ?
S1 C18 C19 C14 179.9(2) . . . . ?
C15 C14 C19 C18 0.2(4) . . . . ?
C18 C17 C20 O5 -157.4(2) . . . . ?
C16 C17 C20 O5 22.7(3) . . . . ?
C18 C17 C20 C22 22.7(4) . . . . ?
C16 C17 C20 C22 -157.2(2) . . . . ?
O5 C20 C22 C23 -0.4(4) . . . . ?
C17 C20 C22 C23 179.6(2) . . . . ?
O5 C20 C22 N3 -179.9(2) . . . . ?
C17 C20 C22 N3 0.1(3) . . . . ?
C21 N3 C22 C20 91.9(3) . . . . ?
S1 N3 C22 C20 -43.6(3) . . . . ?
C21 N3 C22 C23 -87.7(3) . . . . ?
S1 N3 C22 C23 136.89(19) . . . . ?
C24 N4 C23 O6 -8.9(4) . . . . ?
C24 N4 C23 C22 170.8(2) . . . . ?
C20 C22 C23 O6 -176.8(2) . . . . ?
N3 C22 C23 O6 2.7(4) . . . . ?
C20 C22 C23 N4 3.4(4) . . . . ?
N3 C22 C23 N4 -177.0(2) . . . . ?
C28 N5 C24 N4 -178.3(2) . . . . ?
C28 N5 C24 C25 1.5(4) . . . . ?
C23 N4 C24 N5 11.8(4) . . . . ?
C23 N4 C24 C25 -168.0(2) . . . . ?
N5 C24 C25 C26 -1.1(4) . . . . ?
N4 C24 C25 C26 178.8(2) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C24 N5 C28 C27 -0.9(4) . . . . ?
C26 C27 C28 N5 -0.2(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4A O5 0.83(3) 1.83(3) 2.552(3) 145(3) . yes
N5 H5A O6 0.76(3) 2.07(3) 2.661(3) 135(3) . yes
O2 H2C O5 0.93(4) 1.62(4) 2.546(3) 171(4) . yes
N2 H2A O1 0.86(3) 1.94(3) 2.694(3) 146(3) . yes
N5 H5A O6 0.76(3) 2.39(3) 2.919(3) 128(3) 2_656 yes

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.059

