# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_171104d
_database_code_depnum_ccdc_archive 'CCDC 1919563'
loop_
_audit_author_name
_audit_author_address
'Bo Jiang'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H20 N2 O4 S'
_chemical_formula_weight         468.51

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0601(8)
_cell_length_b                   9.9270(9)
_cell_length_c                   13.5869(12)
_cell_angle_alpha                82.759(2)
_cell_angle_beta                 78.1900(10)
_cell_angle_gamma                83.390(2)
_cell_volume                     1181.56(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1544
_cell_measurement_theta_min      2.452
_cell_measurement_theta_max      23.903

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9418
_exptl_absorpt_correction_T_max  0.9612
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6030
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4099
_reflns_number_gt                2041
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0596P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4099
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1465
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.0200(3) 0.2834(3) 0.76448(18) 0.0832(7) Uani 1 1 d . . .
N2 N -0.3201(4) 0.6821(3) 0.9916(4) 0.1181(11) Uani 1 1 d . . .
O1 O -0.3547(3) 0.7947(3) 0.9521(3) 0.1616(12) Uani 1 1 d . . .
O2 O -0.3585(4) 0.6470(3) 1.0806(3) 0.1662(14) Uani 1 1 d . . .
O3 O 0.1990(3) 0.1621(2) 0.63121(16) 0.1077(7) Uani 1 1 d . . .
O4 O 0.0025(3) 0.3392(2) 0.58306(17) 0.1253(9) Uani 1 1 d . . .
S1 S 0.11334(11) 0.29108(10) 0.64298(7) 0.0988(4) Uani 1 1 d . . .
C1 C 0.0501(3) 0.1844(3) 0.8452(3) 0.0785(8) Uani 1 1 d . . .
C2 C -0.0104(3) 0.2360(3) 0.9326(3) 0.0873(9) Uani 1 1 d . . .
H2 H -0.0047 0.1924 0.9966 0.105 Uiso 1 1 calc R . .
C3 C -0.0849(4) 0.3682(3) 0.9122(3) 0.0853(9) Uani 1 1 d . . .
C4 C -0.0629(3) 0.3974(3) 0.8068(3) 0.0829(9) Uani 1 1 d . . .
C5 C -0.1217(4) 0.5206(4) 0.7612(3) 0.1005(11) Uani 1 1 d . . .
H5 H -0.1058 0.5389 0.6912 0.121 Uiso 1 1 calc R . .
C6 C -0.2031(4) 0.6133(4) 0.8226(4) 0.1072(12) Uani 1 1 d . . .
H6 H -0.2420 0.6969 0.7946 0.129 Uiso 1 1 calc R . .
C7 C -0.2274(4) 0.5823(3) 0.9264(3) 0.0978(10) Uani 1 1 d . . .
C8 C -0.1693(4) 0.4627(3) 0.9731(3) 0.0974(10) Uani 1 1 d . . .
H8 H -0.1862 0.4458 1.0432 0.117 Uiso 1 1 calc R . .
C9 C 0.1229(3) 0.0453(3) 0.8324(2) 0.0821(8) Uani 1 1 d . . .
C10 C 0.0602(3) -0.0481(3) 0.7862(2) 0.0843(9) Uani 1 1 d . . .
C11 C 0.1373(5) -0.1780(4) 0.7795(3) 0.1170(12) Uani 1 1 d . . .
H11 H 0.1006 -0.2413 0.7479 0.140 Uiso 1 1 calc R . .
C12 C 0.2674(6) -0.2143(5) 0.8191(4) 0.157(2) Uani 1 1 d . . .
H12 H 0.3167 -0.3014 0.8139 0.188 Uiso 1 1 calc R . .
C13 C 0.3235(5) -0.1230(6) 0.8657(4) 0.158(2) Uani 1 1 d . . .
H13 H 0.4101 -0.1476 0.8929 0.190 Uiso 1 1 calc R . .
C14 C 0.2511(4) 0.0049(4) 0.8719(3) 0.1153(12) Uani 1 1 d . . .
H14 H 0.2896 0.0667 0.9039 0.138 Uiso 1 1 calc R . .
C15 C -0.0796(4) -0.0132(3) 0.7448(2) 0.0805(8) Uani 1 1 d . . .
C16 C -0.2105(4) 0.0476(3) 0.8010(2) 0.0844(9) Uani 1 1 d . . .
H16 H -0.2095 0.0686 0.8656 0.101 Uiso 1 1 calc R . .
C17 C -0.3412(4) 0.0774(3) 0.7630(3) 0.1022(10) Uani 1 1 d . . .
H17 H -0.4270 0.1189 0.8019 0.123 Uiso 1 1 calc R . .
C18 C -0.3460(6) 0.0465(5) 0.6681(4) 0.1321(15) Uani 1 1 d . . .
H18 H -0.4347 0.0662 0.6426 0.158 Uiso 1 1 calc R . .
C19 C -0.2186(8) -0.0137(5) 0.6114(3) 0.1399(18) Uani 1 1 d . . .
H19 H -0.2209 -0.0348 0.5470 0.168 Uiso 1 1 calc R . .
C20 C -0.0882(5) -0.0430(3) 0.6485(3) 0.1161(13) Uani 1 1 d . . .
H20 H -0.0030 -0.0838 0.6087 0.139 Uiso 1 1 calc R . .
C21 C 0.2366(4) 0.4178(3) 0.6340(2) 0.0914(9) Uani 1 1 d . . .
C22 C 0.3577(4) 0.3927(3) 0.6828(3) 0.1101(11) Uani 1 1 d . . .
H22 H 0.3708 0.3109 0.7230 0.132 Uiso 1 1 calc R . .
C23 C 0.4595(4) 0.4897(4) 0.6718(3) 0.1247(13) Uani 1 1 d . . .
H23 H 0.5392 0.4735 0.7066 0.150 Uiso 1 1 calc R . .
C24 C 0.4451(4) 0.6094(4) 0.6105(3) 0.1157(12) Uani 1 1 d . . .
C25 C 0.3234(4) 0.6330(3) 0.5616(2) 0.1088(11) Uani 1 1 d . . .
H25 H 0.3110 0.7147 0.5212 0.131 Uiso 1 1 calc R . .
C26 C 0.2190(4) 0.5376(3) 0.5715(2) 0.1005(10) Uani 1 1 d . . .
H26 H 0.1390 0.5539 0.5370 0.121 Uiso 1 1 calc R . .
C27 C 0.5544(5) 0.7187(4) 0.5997(3) 0.1543(17) Uani 1 1 d . . .
H27A H 0.5366 0.7616 0.6611 0.231 Uiso 1 1 calc R . .
H27B H 0.5389 0.7858 0.5446 0.231 Uiso 1 1 calc R . .
H27C H 0.6567 0.6773 0.5868 0.231 Uiso 1 1 calc R . .


_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
N1 C4 1.402(3) . ?
N1 C1 1.426(3) . ?
N1 S1 1.690(3) . ?
N2 O2 1.205(4) . ?
N2 O1 1.214(3) . ?
N2 C7 1.482(5) . ?
O3 S1 1.428(2) . ?
O4 S1 1.423(2) . ?
S1 C21 1.753(3) . ?
C1 C2 1.339(4) . ?
C1 C9 1.475(4) . ?
C2 C3 1.427(4) . ?
C2 H2 0.9300 . ?
C3 C8 1.386(4) . ?
C3 C4 1.403(4) . ?
C4 C5 1.399(4) . ?
C5 C6 1.369(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(4) . ?
C8 H8 0.9300 . ?
C9 C14 1.376(4) . ?
C9 C10 1.410(4) . ?
C10 C11 1.398(4) . ?
C10 C15 1.477(4) . ?
C11 C12 1.386(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.365(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.364(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.391(4) . ?
C15 C20 1.396(4) . ?
C16 C17 1.373(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.365(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.378(4) . ?
C21 C26 1.384(4) . ?
C22 C23 1.382(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(4) . ?
C24 C27 1.525(4) . ?
C25 C26 1.390(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C1 108.0(2) . . ?
C4 N1 S1 122.4(2) . . ?
C1 N1 S1 126.6(2) . . ?
O2 N2 O1 123.5(4) . . ?
O2 N2 C7 118.5(3) . . ?
O1 N2 C7 117.9(4) . . ?
O4 S1 O3 120.94(14) . . ?
O4 S1 N1 105.94(14) . . ?
O3 S1 N1 106.35(13) . . ?
O4 S1 C21 108.74(14) . . ?
O3 S1 C21 109.58(15) . . ?
N1 S1 C21 103.91(13) . . ?
C2 C1 N1 108.1(3) . . ?
C2 C1 C9 127.0(3) . . ?
N1 C1 C9 124.7(3) . . ?
C1 C2 C3 109.5(3) . . ?
C1 C2 H2 125.3 . . ?
C3 C2 H2 125.3 . . ?
C8 C3 C4 119.3(3) . . ?
C8 C3 C2 133.6(3) . . ?
C4 C3 C2 107.1(3) . . ?
C5 C4 N1 130.9(3) . . ?
C5 C4 C3 121.8(3) . . ?
N1 C4 C3 107.3(3) . . ?
C6 C5 C4 118.0(4) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 123.3(4) . . ?
C8 C7 N2 117.7(4) . . ?
C6 C7 N2 119.0(3) . . ?
C7 C8 C3 117.8(3) . . ?
C7 C8 H8 121.1 . . ?
C3 C8 H8 121.1 . . ?
C14 C9 C10 119.8(3) . . ?
C14 C9 C1 118.1(3) . . ?
C10 C9 C1 122.0(3) . . ?
C11 C10 C9 117.1(3) . . ?
C11 C10 C15 120.0(3) . . ?
C9 C10 C15 122.8(3) . . ?
C12 C11 C10 121.3(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C9 122.1(4) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
C16 C15 C20 116.7(3) . . ?
C16 C15 C10 121.6(3) . . ?
C20 C15 C10 121.7(3) . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C15 121.6(4) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
C22 C21 C26 120.4(3) . . ?
C22 C21 S1 119.5(2) . . ?
C26 C21 S1 119.9(2) . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 118.4(3) . . ?
C23 C24 C27 121.7(4) . . ?
C25 C24 C27 119.8(4) . . ?
C24 C25 C26 121.6(3) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C25 118.6(3) . . ?
C21 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C4 N1 S1 O4 -57.3(2) . . . . ?
C1 N1 S1 O4 144.8(2) . . . . ?
C4 N1 S1 O3 172.81(19) . . . . ?
C1 N1 S1 O3 14.9(2) . . . . ?
C4 N1 S1 C21 57.2(2) . . . . ?
C1 N1 S1 C21 -100.7(2) . . . . ?
C4 N1 C1 C2 -0.5(3) . . . . ?
S1 N1 C1 C2 160.0(2) . . . . ?
C4 N1 C1 C9 174.2(2) . . . . ?
S1 N1 C1 C9 -25.3(4) . . . . ?
N1 C1 C2 C3 1.4(3) . . . . ?
C9 C1 C2 C3 -173.2(3) . . . . ?
C1 C2 C3 C8 177.0(3) . . . . ?
C1 C2 C3 C4 -1.8(3) . . . . ?
C1 N1 C4 C5 -179.2(3) . . . . ?
S1 N1 C4 C5 19.3(4) . . . . ?
C1 N1 C4 C3 -0.6(3) . . . . ?
S1 N1 C4 C3 -162.09(19) . . . . ?
C8 C3 C4 C5 1.2(4) . . . . ?
C2 C3 C4 C5 -179.8(2) . . . . ?
C8 C3 C4 N1 -177.6(2) . . . . ?
C2 C3 C4 N1 1.4(3) . . . . ?
N1 C4 C5 C6 178.1(3) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C5 C6 C7 C8 2.2(5) . . . . ?
C5 C6 C7 N2 -178.0(3) . . . . ?
O2 N2 C7 C8 -10.5(5) . . . . ?
O1 N2 C7 C8 170.4(3) . . . . ?
O2 N2 C7 C6 169.7(4) . . . . ?
O1 N2 C7 C6 -9.4(5) . . . . ?
C6 C7 C8 C3 -1.3(5) . . . . ?
N2 C7 C8 C3 178.9(3) . . . . ?
C4 C3 C8 C7 -0.3(4) . . . . ?
C2 C3 C8 C7 -179.1(3) . . . . ?
C2 C1 C9 C14 -62.1(4) . . . . ?
N1 C1 C9 C14 124.2(3) . . . . ?
C2 C1 C9 C10 114.4(3) . . . . ?
N1 C1 C9 C10 -59.4(4) . . . . ?
C14 C9 C10 C11 -2.5(4) . . . . ?
C1 C9 C10 C11 -178.9(3) . . . . ?
C14 C9 C10 C15 178.2(3) . . . . ?
C1 C9 C10 C15 1.8(4) . . . . ?
C9 C10 C11 C12 1.7(5) . . . . ?
C15 C10 C11 C12 -178.9(3) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C11 C12 C13 C14 -0.7(7) . . . . ?
C12 C13 C14 C9 -0.1(6) . . . . ?
C10 C9 C14 C13 1.8(5) . . . . ?
C1 C9 C14 C13 178.3(3) . . . . ?
C11 C10 C15 C16 131.1(3) . . . . ?
C9 C10 C15 C16 -49.6(4) . . . . ?
C11 C10 C15 C20 -47.2(4) . . . . ?
C9 C10 C15 C20 132.1(3) . . . . ?
C20 C15 C16 C17 -0.3(4) . . . . ?
C10 C15 C16 C17 -178.7(3) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 C20 0.1(6) . . . . ?
C18 C19 C20 C15 0.0(6) . . . . ?
C16 C15 C20 C19 0.1(5) . . . . ?
C10 C15 C20 C19 178.4(3) . . . . ?
O4 S1 C21 C22 -177.6(3) . . . . ?
O3 S1 C21 C22 -43.4(3) . . . . ?
N1 S1 C21 C22 69.9(3) . . . . ?
O4 S1 C21 C26 -2.8(3) . . . . ?
O3 S1 C21 C26 131.4(3) . . . . ?
N1 S1 C21 C26 -115.3(3) . . . . ?
C26 C21 C22 C23 2.0(5) . . . . ?
S1 C21 C22 C23 176.7(3) . . . . ?
C21 C22 C23 C24 -2.0(6) . . . . ?
C22 C23 C24 C25 1.7(6) . . . . ?
C22 C23 C24 C27 178.5(3) . . . . ?
C23 C24 C25 C26 -1.5(6) . . . . ?
C27 C24 C25 C26 -178.3(3) . . . . ?
C22 C21 C26 C25 -1.8(5) . . . . ?
S1 C21 C26 C25 -176.5(2) . . . . ?
C24 C25 C26 C21 1.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.038
####################################################################### 
# 
# 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_180414d
_database_code_depnum_ccdc_archive 'CCDC 1919564'
loop_
_audit_author_name
_audit_author_address
'Bo Jiang'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2019-05-29 deposited with the CCDC.	2019-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29.25 H25.50 Cl0.50 N3 O6 S2'
_chemical_formula_weight         596.87

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7222(13)
_cell_length_b                   31.291(3)
_cell_length_c                   7.7018(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.211(3)
_cell_angle_gamma                90.00
_cell_volume                     2972.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2376
_cell_measurement_theta_min      2.558
_cell_measurement_theta_max      20.358

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1238
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9185
_exptl_absorpt_correction_T_max  0.9479
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14840
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5225
_reflns_number_gt                2471
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0991P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5225
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.2115
_refine_ls_wR_factor_gt          0.1797
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.1868(7) 0.1957(4) 0.6906(14) 0.169(4) Uani 0.25 1 d P A -1
Cl2 Cl 0.2270(7) 0.2422(3) 0.4136(19) 0.162(4) Uani 0.25 1 d P A -1
N1 N 0.7285(3) 0.18697(13) 0.5712(5) 0.0564(11) Uani 1 1 d . . .
N2 N 0.8263(3) 0.19377(14) 0.6892(6) 0.0619(11) Uani 1 1 d . . .
N3 N 0.2652(3) 0.09685(11) 0.2134(5) 0.0558(11) Uani 1 1 d . . .
O1 O 0.6969(3) 0.14950(10) 0.5226(5) 0.0721(10) Uani 1 1 d . . .
O2 O 0.5518(3) 0.26558(11) 0.3290(5) 0.0722(10) Uani 1 1 d . . .
O3 O 0.3687(3) 0.04049(11) 0.4138(5) 0.0686(10) Uani 1 1 d . . .
O4 O 0.2357(3) 0.02001(10) 0.1387(5) 0.0761(11) Uani 1 1 d . . .
O5 O 0.1198(3) 0.08940(13) -0.0818(5) 0.0822(11) Uani 1 1 d . . .
O6 O 0.1263(3) 0.15191(11) 0.1122(6) 0.0833(12) Uani 1 1 d . . .
S1 S 0.31988(10) 0.04757(4) 0.22978(19) 0.0587(4) Uani 1 1 d . . .
S2 S 0.13786(10) 0.10693(5) 0.0927(2) 0.0629(4) Uani 1 1 d . . .
C1 C 0.6794(4) 0.22510(15) 0.5205(7) 0.0512(12) Uani 1 1 d . . .
C2 C 0.7532(4) 0.25733(15) 0.6080(7) 0.0537(13) Uani 1 1 d . . .
C3 C 0.8437(4) 0.23666(19) 0.7117(7) 0.0628(14) Uani 1 1 d . . .
C4 C 0.9327(5) 0.2583(2) 0.8162(8) 0.0820(18) Uani 1 1 d . . .
H4 H 0.9925 0.2439 0.8853 0.098 Uiso 1 1 calc R . .
C5 C 0.9272(6) 0.3014(2) 0.8112(9) 0.0875(19) Uani 1 1 d . . .
H5 H 0.9854 0.3169 0.8787 0.105 Uiso 1 1 calc R . .
C6 C 0.8406(6) 0.3231(2) 0.7123(9) 0.0830(18) Uani 1 1 d . . .
H6 H 0.8417 0.3528 0.7142 0.100 Uiso 1 1 calc R . .
C7 C 0.7491(5) 0.30191(16) 0.6067(7) 0.0678(15) Uani 1 1 d . . .
H7 H 0.6894 0.3168 0.5401 0.081 Uiso 1 1 calc R . .
C8 C 0.8984(5) 0.15845(19) 0.7543(9) 0.0879(18) Uani 1 1 d . . .
H8A H 0.8754 0.1338 0.6803 0.132 Uiso 1 1 calc R . .
H8B H 0.8967 0.1520 0.8754 0.132 Uiso 1 1 calc R . .
H8C H 0.9709 0.1660 0.7503 0.132 Uiso 1 1 calc R . .
C9 C 0.5757(4) 0.23042(16) 0.3967(7) 0.0526(12) Uani 1 1 d . . .
C10 C 0.4965(4) 0.19456(14) 0.3517(7) 0.0493(12) Uani 1 1 d . . .
C11 C 0.4668(4) 0.17125(14) 0.4855(7) 0.0557(13) Uani 1 1 d . . .
H11 H 0.5002 0.1764 0.6053 0.067 Uiso 1 1 calc R . .
C12 C 0.3871(4) 0.14036(14) 0.4387(7) 0.0543(13) Uani 1 1 d . . .
H12 H 0.3650 0.1250 0.5270 0.065 Uiso 1 1 calc R . .
C13 C 0.3408(4) 0.13247(14) 0.2612(7) 0.0515(12) Uani 1 1 d . . .
C14 C 0.3714(4) 0.15490(15) 0.1295(7) 0.0590(13) Uani 1 1 d . . .
H14 H 0.3410 0.1486 0.0097 0.071 Uiso 1 1 calc R . .
C15 C 0.4477(4) 0.18701(15) 0.1752(7) 0.0566(13) Uani 1 1 d . . .
H15 H 0.4659 0.2035 0.0863 0.068 Uiso 1 1 calc R . .
C16 C 0.4220(4) 0.05300(14) 0.1140(7) 0.0552(13) Uani 1 1 d . . .
C17 C 0.3979(5) 0.04881(16) -0.0673(8) 0.0697(15) Uani 1 1 d . . .
H17 H 0.3285 0.0410 -0.1303 0.084 Uiso 1 1 calc R . .
C18 C 0.4770(6) 0.05632(18) -0.1551(8) 0.0787(17) Uani 1 1 d . . .
H18 H 0.4616 0.0517 -0.2781 0.094 Uiso 1 1 calc R . .
C19 C 0.5770(5) 0.07025(17) -0.0697(9) 0.0716(16) Uani 1 1 d . . .
C20 C 0.6001(5) 0.07431(18) 0.1141(9) 0.0763(16) Uani 1 1 d . . .
H20 H 0.6688 0.0832 0.1760 0.092 Uiso 1 1 calc R . .
C21 C 0.5237(4) 0.06550(16) 0.2072(8) 0.0659(15) Uani 1 1 d . . .
H21 H 0.5405 0.0679 0.3313 0.079 Uiso 1 1 calc R . .
C22 C 0.6600(6) 0.0806(2) -0.1715(10) 0.117(3) Uani 1 1 d . . .
H22A H 0.6530 0.0609 -0.2695 0.176 Uiso 1 1 calc R . .
H22B H 0.7312 0.0781 -0.0934 0.176 Uiso 1 1 calc R . .
H22C H 0.6490 0.1092 -0.2170 0.176 Uiso 1 1 calc R . .
C23 C 0.0564(4) 0.08063(15) 0.2108(7) 0.0517(12) Uani 1 1 d . . .
C24 C -0.0236(4) 0.05306(16) 0.1240(7) 0.0641(14) Uani 1 1 d . . .
H24 H -0.0300 0.0460 0.0045 0.077 Uiso 1 1 calc R . .
C25 C -0.0942(4) 0.03590(17) 0.2156(8) 0.0672(15) Uani 1 1 d . . .
H25 H -0.1496 0.0180 0.1554 0.081 Uiso 1 1 calc R . .
C26 C -0.0844(4) 0.04455(17) 0.3928(8) 0.0641(14) Uani 1 1 d . . .
C27 C -0.0030(5) 0.07167(17) 0.4778(7) 0.0687(15) Uani 1 1 d . . .
H27 H 0.0049 0.0778 0.5985 0.082 Uiso 1 1 calc R . .
C28 C 0.0665(4) 0.08982(16) 0.3892(7) 0.0629(14) Uani 1 1 d . . .
H28 H 0.1205 0.1083 0.4491 0.075 Uiso 1 1 calc R . .
C29 C -0.1624(5) 0.02628(19) 0.4913(8) 0.0884(18) Uani 1 1 d . . .
H29A H -0.2175 0.0470 0.4947 0.133 Uiso 1 1 calc R . .
H29B H -0.1241 0.0191 0.6113 0.133 Uiso 1 1 calc R . .
H29C H -0.1955 0.0010 0.4308 0.133 Uiso 1 1 calc R . .
C30 C 0.228(3) 0.2444(12) 0.637(5) 0.151(13) Uani 0.25 1 d P A -1
H30A H 0.3007 0.2506 0.7082 0.181 Uiso 0.25 1 calc PR A -1
H30B H 0.1794 0.2665 0.6582 0.181 Uiso 0.25 1 calc PR A -1


_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 C30 1.70(4) . ?
Cl2 C30 1.72(4) . ?
N1 O1 1.266(4) . ?
N1 C1 1.359(6) . ?
N1 N2 1.365(5) . ?
N2 C3 1.365(6) . ?
N2 C8 1.445(6) . ?
N3 C13 1.459(5) . ?
N3 S1 1.684(4) . ?
N3 S2 1.688(4) . ?
O2 C9 1.224(5) . ?
O3 S1 1.418(3) . ?
O4 S1 1.419(3) . ?
O5 S2 1.417(4) . ?
O6 S2 1.427(4) . ?
S1 C16 1.755(5) . ?
S2 C23 1.744(5) . ?
C1 C2 1.429(6) . ?
C1 C9 1.435(7) . ?
C2 C3 1.389(7) . ?
C2 C7 1.396(6) . ?
C3 C4 1.393(7) . ?
C4 C5 1.351(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.359(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.412(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.492(6) . ?
C10 C15 1.369(6) . ?
C10 C11 1.388(6) . ?
C11 C12 1.383(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(6) . ?
C14 C15 1.381(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.360(7) . ?
C16 C21 1.373(7) . ?
C17 C18 1.363(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.353(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(8) . ?
C19 C22 1.497(8) . ?
C20 C21 1.370(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.376(6) . ?
C23 C28 1.378(6) . ?
C24 C25 1.380(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(7) . ?
C26 C29 1.502(7) . ?
C27 C28 1.367(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?

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
O1 N1 C1 129.7(4) . . ?
O1 N1 N2 120.8(4) . . ?
C1 N1 N2 109.5(4) . . ?
C3 N2 N1 109.3(4) . . ?
C3 N2 C8 129.7(5) . . ?
N1 N2 C8 120.6(4) . . ?
C13 N3 S1 116.5(3) . . ?
C13 N3 S2 118.7(3) . . ?
S1 N3 S2 122.4(2) . . ?
O3 S1 O4 119.4(2) . . ?
O3 S1 N3 106.8(2) . . ?
O4 S1 N3 105.8(2) . . ?
O3 S1 C16 109.0(2) . . ?
O4 S1 C16 111.8(2) . . ?
N3 S1 C16 102.5(2) . . ?
O5 S2 O6 119.0(3) . . ?
O5 S2 N3 111.1(2) . . ?
O6 S2 N3 103.7(2) . . ?
O5 S2 C23 109.5(2) . . ?
O6 S2 C23 108.7(2) . . ?
N3 S2 C23 103.7(2) . . ?
N1 C1 C2 106.4(4) . . ?
N1 C1 C9 125.1(4) . . ?
C2 C1 C9 128.4(4) . . ?
C3 C2 C7 119.6(5) . . ?
C3 C2 C1 107.4(4) . . ?
C7 C2 C1 133.1(5) . . ?
N2 C3 C2 107.4(5) . . ?
N2 C3 C4 129.4(6) . . ?
C2 C3 C4 123.2(6) . . ?
C5 C4 C3 116.0(6) . . ?
C5 C4 H4 122.0 . . ?
C3 C4 H4 122.0 . . ?
C4 C5 C6 123.1(6) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C7 121.9(6) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C6 116.2(6) . . ?
C2 C7 H7 121.9 . . ?
C6 C7 H7 121.9 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 C1 118.7(4) . . ?
O2 C9 C10 119.6(4) . . ?
C1 C9 C10 121.7(4) . . ?
C15 C10 C11 120.5(4) . . ?
C15 C10 C9 118.4(4) . . ?
C11 C10 C9 120.9(4) . . ?
C12 C11 C10 119.3(5) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 N3 119.7(5) . . ?
C12 C13 N3 118.9(4) . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 119.8(5) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C21 120.7(5) . . ?
C17 C16 S1 120.2(4) . . ?
C21 C16 S1 118.8(4) . . ?
C16 C17 C18 119.0(5) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 122.3(6) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 117.8(6) . . ?
C18 C19 C22 121.0(6) . . ?
C20 C19 C22 121.2(7) . . ?
C21 C20 C19 121.3(6) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C16 118.8(5) . . ?
C20 C21 H21 120.6 . . ?
C16 C21 H21 120.6 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 119.5(5) . . ?
C24 C23 S2 120.4(4) . . ?
C28 C23 S2 120.0(4) . . ?
C23 C24 C25 119.5(5) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 121.5(5) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 118.1(5) . . ?
C25 C26 C29 121.3(5) . . ?
C27 C26 C29 120.5(5) . . ?
C28 C27 C26 121.5(5) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C23 119.9(5) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl1 C30 Cl2 106(2) . . ?
Cl1 C30 H30A 110.5 . . ?
Cl2 C30 H30A 110.5 . . ?
Cl1 C30 H30B 110.5 . . ?
Cl2 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?

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
O1 N1 N2 C3 176.7(4) . . . . ?
C1 N1 N2 C3 -2.2(5) . . . . ?
O1 N1 N2 C8 3.2(7) . . . . ?
C1 N1 N2 C8 -175.7(4) . . . . ?
C13 N3 S1 O3 65.1(4) . . . . ?
S2 N3 S1 O3 -132.9(3) . . . . ?
C13 N3 S1 O4 -166.7(4) . . . . ?
S2 N3 S1 O4 -4.7(3) . . . . ?
C13 N3 S1 C16 -49.5(4) . . . . ?
S2 N3 S1 C16 112.5(3) . . . . ?
C13 N3 S2 O5 111.9(4) . . . . ?
S1 N3 S2 O5 -49.8(3) . . . . ?
C13 N3 S2 O6 -17.1(4) . . . . ?
S1 N3 S2 O6 -178.7(3) . . . . ?
C13 N3 S2 C23 -130.6(4) . . . . ?
S1 N3 S2 C23 67.8(3) . . . . ?
O1 N1 C1 C2 -176.6(4) . . . . ?
N2 N1 C1 C2 2.1(5) . . . . ?
O1 N1 C1 C9 0.8(8) . . . . ?
N2 N1 C1 C9 179.6(4) . . . . ?
N1 C1 C2 C3 -1.2(5) . . . . ?
C9 C1 C2 C3 -178.6(5) . . . . ?
N1 C1 C2 C7 179.1(5) . . . . ?
C9 C1 C2 C7 1.7(9) . . . . ?
N1 N2 C3 C2 1.3(5) . . . . ?
C8 N2 C3 C2 174.1(5) . . . . ?
N1 N2 C3 C4 -178.7(5) . . . . ?
C8 N2 C3 C4 -6.0(9) . . . . ?
C7 C2 C3 N2 179.7(4) . . . . ?
C1 C2 C3 N2 -0.1(5) . . . . ?
C7 C2 C3 C4 -0.3(7) . . . . ?
C1 C2 C3 C4 180.0(5) . . . . ?
N2 C3 C4 C5 179.7(5) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C3 C4 C5 C6 0.4(9) . . . . ?
C4 C5 C6 C7 0.1(10) . . . . ?
C3 C2 C7 C6 0.8(7) . . . . ?
C1 C2 C7 C6 -179.5(5) . . . . ?
C5 C6 C7 C2 -0.8(8) . . . . ?
N1 C1 C9 O2 -162.6(4) . . . . ?
C2 C1 C9 O2 14.3(8) . . . . ?
N1 C1 C9 C10 18.5(7) . . . . ?
C2 C1 C9 C10 -164.6(4) . . . . ?
O2 C9 C10 C15 48.4(6) . . . . ?
C1 C9 C10 C15 -132.8(5) . . . . ?
O2 C9 C10 C11 -127.1(5) . . . . ?
C1 C9 C10 C11 51.7(6) . . . . ?
C15 C10 C11 C12 -0.2(7) . . . . ?
C9 C10 C11 C12 175.2(4) . . . . ?
C10 C11 C12 C13 1.7(7) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C11 C12 C13 N3 173.7(4) . . . . ?
S1 N3 C13 C14 98.7(5) . . . . ?
S2 N3 C13 C14 -64.1(5) . . . . ?
S1 N3 C13 C12 -75.7(5) . . . . ?
S2 N3 C13 C12 121.6(4) . . . . ?
C12 C13 C14 C15 -2.1(7) . . . . ?
N3 C13 C14 C15 -176.3(4) . . . . ?
C11 C10 C15 C14 -2.5(7) . . . . ?
C9 C10 C15 C14 -178.0(4) . . . . ?
C13 C14 C15 C10 3.6(7) . . . . ?
O3 S1 C16 C17 162.7(4) . . . . ?
O4 S1 C16 C17 28.5(5) . . . . ?
N3 S1 C16 C17 -84.4(4) . . . . ?
O3 S1 C16 C21 -23.5(5) . . . . ?
O4 S1 C16 C21 -157.6(4) . . . . ?
N3 S1 C16 C21 89.5(4) . . . . ?
C21 C16 C17 C18 1.4(8) . . . . ?
S1 C16 C17 C18 175.2(4) . . . . ?
C16 C17 C18 C19 -4.0(8) . . . . ?
C17 C18 C19 C20 4.0(8) . . . . ?
C17 C18 C19 C22 -176.5(5) . . . . ?
C18 C19 C20 C21 -1.5(8) . . . . ?
C22 C19 C20 C21 179.0(5) . . . . ?
C19 C20 C21 C16 -0.9(8) . . . . ?
C17 C16 C21 C20 1.0(8) . . . . ?
S1 C16 C21 C20 -172.9(4) . . . . ?
O5 S2 C23 C24 -10.2(5) . . . . ?
O6 S2 C23 C24 121.3(4) . . . . ?
N3 S2 C23 C24 -128.9(4) . . . . ?
O5 S2 C23 C28 174.7(4) . . . . ?
O6 S2 C23 C28 -53.8(4) . . . . ?
N3 S2 C23 C28 56.0(4) . . . . ?
C28 C23 C24 C25 1.7(7) . . . . ?
S2 C23 C24 C25 -173.5(4) . . . . ?
C23 C24 C25 C26 -2.2(8) . . . . ?
C24 C25 C26 C27 1.2(8) . . . . ?
C24 C25 C26 C29 179.2(5) . . . . ?
C25 C26 C27 C28 0.3(8) . . . . ?
C29 C26 C27 C28 -177.7(5) . . . . ?
C26 C27 C28 C23 -0.7(8) . . . . ?
C24 C23 C28 C27 -0.2(7) . . . . ?
S2 C23 C28 C27 174.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.063
