# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ww
_database_code_depnum_ccdc_archive 'CCDC 1515409'
_audit_update_record             
;
2016-11-07 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 N2 O5 S'
_chemical_formula_weight         478.55

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           monoclinic
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   8.7588(12)
_cell_length_b                   15.745(2)
_cell_length_c                   17.316(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.308(2)
_cell_angle_gamma                90.00
_cell_volume                     2356.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17564
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         25.10
_reflns_number_total             8330
_reflns_number_gt                6629
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0907P)²+0.1096P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(7)
_refine_ls_number_reflns         8330
_refine_ls_number_parameters     613
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_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
S1 S 1.70466(10) 0.79405(8) -0.21924(5) 0.0579(3) Uani 1 1 d . . .
N1 N 2.0091(3) 0.8066(2) 0.10046(16) 0.0472(7) Uani 1 1 d . . .
O1 O 1.5141(3) 0.8006(2) 0.19278(14) 0.0667(8) Uani 1 1 d . . .
C1 C 1.6609(5) 0.7725(3) 0.3511(2) 0.0595(10) Uani 1 1 d . . .
H1A H 1.5818 0.7342 0.3339 0.071 Uiso 1 1 calc R . .
S2 S 0.77003(9) 0.50106(6) 0.19491(4) 0.0451(2) Uani 1 1 d . . .
N2 N 1.7552(3) 0.8191(2) 0.16387(16) 0.0469(7) Uani 1 1 d . . .
H2B H 1.8466 0.8355 0.1842 0.056 Uiso 1 1 calc R . .
O2 O 1.7574(4) 0.8740(2) -0.1829(2) 0.0914(11) Uani 1 1 d . . .
C2 C 1.7210(5) 0.7778(3) 0.4297(2) 0.0693(12) Uani 1 1 d . . .
H2A H 1.6855 0.7415 0.4653 0.083 Uiso 1 1 calc R . .
O3 O 1.7833(3) 0.7602(3) -0.27549(16) 0.0865(12) Uani 1 1 d . . .
C3 C 1.8333(5) 0.8367(4) 0.4552(2) 0.0743(13) Uani 1 1 d . . .
H3A H 1.8705 0.8416 0.5085 0.089 Uiso 1 1 calc R . .
N3 N 0.4608(3) 0.5084(2) -0.12636(15) 0.0439(6) Uani 1 1 d . . .
O4 O 1.7088(3) 0.72620(18) -0.15195(14) 0.0599(7) Uani 1 1 d . . .
C4 C 1.8914(5) 0.8883(3) 0.4032(3) 0.0724(12) Uani 1 1 d . . .
H4A H 1.9688 0.9274 0.4210 0.087 Uiso 1 1 calc R . .
N4 N 0.7213(3) 0.49392(19) -0.18599(14) 0.0404(6) Uani 1 1 d . . .
H4B H 0.6336 0.4732 -0.2071 0.049 Uiso 1 1 calc R . .
C5 C 1.8342(4) 0.8820(3) 0.3241(2) 0.0535(9) Uani 1 1 d . . .
H5A H 1.8734 0.9167 0.2886 0.064 Uiso 1 1 calc R . .
O5 O 1.5352(4) 0.7943(3) -0.41885(16) 0.0836(10) Uani 1 1 d . . .
C6 C 1.7189(4) 0.8242(2) 0.29801(19) 0.0397(7) Uani 1 1 d . . .
O6 O 0.9632(3) 0.5227(2) -0.21078(14) 0.0689(9) Uani 1 1 d . . .
C7 C 1.6508(4) 0.8144(2) 0.2136(2) 0.0445(8) Uani 1 1 d . . .
O7 O 0.7027(3) 0.5332(2) 0.25737(14) 0.0705(9) Uani 1 1 d . . .
C8 C 1.7341(4) 0.8009(3) 0.08410(19) 0.0496(9) Uani 1 1 d . . .
O8 O 0.7472(2) 0.57396(16) 0.13034(12) 0.0452(6) Uani 1 1 d . . .
C9 C 1.8731(4) 0.7944(2) 0.05137(18) 0.0458(8) Uani 1 1 d . . .
O9 O 0.7155(3) 0.42328(19) 0.15884(15) 0.0647(8) Uani 1 1 d . . .
C10 C 2.1365(4) 0.7992(4) 0.0710(2) 0.0681(12) Uani 1 1 d . . .
H10A H 2.2301 0.8071 0.1041 0.082 Uiso 1 1 calc R . .
O10 O 1.2053(3) 0.5685(2) 0.14453(14) 0.0610(7) Uani 1 1 d . . .
C11 C 2.1403(4) 0.7802(4) -0.0075(2) 0.0857(18) Uani 1 1 d . . .
H11A H 2.2344 0.7778 -0.0258 0.103 Uiso 1 1 calc R . .
C12 C 2.0058(4) 0.7652(4) -0.0570(2) 0.0800(16) Uani 1 1 d . . .
H12A H 2.0072 0.7507 -0.1090 0.096 Uiso 1 1 calc R . .
C13 C 1.8651(4) 0.7719(3) -0.0288(2) 0.0555(10) Uani 1 1 d . . .
C14 C 1.7164(4) 0.7552(2) -0.0734(2) 0.0503(9) Uani 1 1 d . . .
C15 C 1.5869(4) 0.7613(3) -0.0409(2) 0.0669(12) Uani 1 1 d . . .
H15A H 1.4917 0.7494 -0.0712 0.080 Uiso 1 1 calc R . .
C16 C 1.5927(4) 0.7852(4) 0.0374(2) 0.0789(15) Uani 1 1 d . . .
H16A H 1.5016 0.7905 0.0581 0.095 Uiso 1 1 calc R . .
C17 C 1.5040(3) 0.8065(2) -0.25569(19) 0.0409(7) Uani 1 1 d . . .
H17A H 1.4494 0.8108 -0.2114 0.049 Uiso 1 1 calc R . .
H17B H 1.4899 0.8600 -0.2838 0.049 Uiso 1 1 calc R . .
C18 C 1.4287(3) 0.7374(2) -0.30900(18) 0.0371(7) Uani 1 1 d . . .
C19 C 1.4480(4) 0.7478(3) -0.3934(2) 0.0579(10) Uani 1 1 d . . .
C20 C 1.3269(6) 0.6901(4) -0.4402(3) 0.0866(15) Uani 1 1 d . . .
H20A H 1.3749 0.6439 -0.4645 0.104 Uiso 1 1 calc R . .
H20B H 1.2597 0.7217 -0.4802 0.104 Uiso 1 1 calc R . .
C21 C 1.2487(4) 0.7331(3) -0.3198(2) 0.0505(9) Uani 1 1 d . . .
C22 C 1.1887(5) 0.7116(4) -0.2441(3) 0.0745(14) Uani 1 1 d . . .
H22A H 1.1961 0.7609 -0.2110 0.112 Uiso 1 1 calc R . .
H22B H 1.2497 0.6665 -0.2175 0.112 Uiso 1 1 calc R . .
H22C H 1.0826 0.6939 -0.2561 0.112 Uiso 1 1 calc R . .
C23 C 1.1704(5) 0.8129(4) -0.3540(3) 0.0832(15) Uani 1 1 d . . .
H23A H 1.1812 0.8566 -0.3148 0.125 Uiso 1 1 calc R . .
H23B H 1.0626 0.8017 -0.3715 0.125 Uiso 1 1 calc R . .
H23C H 1.2175 0.8312 -0.3975 0.125 Uiso 1 1 calc R . .
C24 C 1.2385(5) 0.6576(3) -0.3771(3) 0.0738(14) Uani 1 1 d . . .
H24A H 1.1329 0.6385 -0.3968 0.089 Uiso 1 1 calc R . .
C25 C 1.3416(6) 0.5903(3) -0.3304(3) 0.0849(15) Uani 1 1 d . . .
H25A H 1.3784 0.5491 -0.3648 0.102 Uiso 1 1 calc R . .
H25B H 1.2870 0.5609 -0.2939 0.102 Uiso 1 1 calc R . .
C26 C 1.4749(5) 0.6438(3) -0.2873(3) 0.0626(11) Uani 1 1 d . . .
H26A H 1.5716 0.6292 -0.3046 0.075 Uiso 1 1 calc R . .
H26B H 1.4861 0.6351 -0.2312 0.075 Uiso 1 1 calc R . .
C27 C 0.8189(5) 0.5495(3) -0.3700(2) 0.0593(10) Uani 1 1 d . . .
H27A H 0.8879 0.5926 -0.3514 0.071 Uiso 1 1 calc R . .
C28 C 0.7641(5) 0.5414(4) -0.4499(2) 0.0765(14) Uani 1 1 d . . .
H28A H 0.7950 0.5806 -0.4845 0.092 Uiso 1 1 calc R . .
C29 C 0.6670(6) 0.4781(4) -0.4781(3) 0.0815(15) Uani 1 1 d . . .
H29A H 0.6343 0.4727 -0.5317 0.098 Uiso 1 1 calc R . .
C30 C 0.6174(5) 0.4221(4) -0.4275(3) 0.0780(14) Uani 1 1 d . . .
H30A H 0.5496 0.3788 -0.4468 0.094 Uiso 1 1 calc R . .
C31 C 0.6669(4) 0.4289(3) -0.3476(2) 0.0559(10) Uani 1 1 d . . .
H31A H 0.6314 0.3908 -0.3134 0.067 Uiso 1 1 calc R . .
C32 C 0.7688(4) 0.4923(2) -0.31902(19) 0.0436(8) Uani 1 1 d . . .
C33 C 0.8289(3) 0.5040(3) -0.23417(18) 0.0442(8) Uani 1 1 d . . .
C34 C 0.7370(3) 0.5133(2) -0.10633(17) 0.0379(7) Uani 1 1 d . . .
C35 C 0.5960(3) 0.5196(2) -0.07574(17) 0.0356(7) Uani 1 1 d . . .
C36 C 0.3309(4) 0.5151(3) -0.0985(2) 0.0579(10) Uani 1 1 d . . .
H36A H 0.2383 0.5083 -0.1327 0.070 Uiso 1 1 calc R . .
C37 C 0.3244(4) 0.5321(4) -0.0197(2) 0.0746(15) Uani 1 1 d . . .
H37A H 0.2291 0.5352 -0.0026 0.089 Uiso 1 1 calc R . .
C38 C 0.4575(4) 0.5440(3) 0.0321(2) 0.0577(11) Uani 1 1 d . . .
H38A H 0.4544 0.5558 0.0844 0.069 Uiso 1 1 calc R . .
C39 C 0.5998(3) 0.5380(2) 0.00449(18) 0.0363(7) Uani 1 1 d . . .
C40 C 0.7451(4) 0.5513(2) 0.05069(17) 0.0383(7) Uani 1 1 d . . .
C41 C 0.8769(4) 0.5477(3) 0.02095(19) 0.0495(9) Uani 1 1 d . . .
H41A H 0.9707 0.5588 0.0529 0.059 Uiso 1 1 calc R . .
C42 C 0.8742(4) 0.5275(3) -0.05818(19) 0.0486(9) Uani 1 1 d . . .
H42A H 0.9665 0.5237 -0.0780 0.058 Uiso 1 1 calc R . .
C43 C 0.9729(3) 0.4931(2) 0.22152(18) 0.0386(7) Uani 1 1 d . . .
H43A H 0.9933 0.4473 0.2592 0.046 Uiso 1 1 calc R . .
H43B H 1.0140 0.4756 0.1753 0.046 Uiso 1 1 calc R . .
C44 C 1.0666(3) 0.5693(2) 0.25560(17) 0.0344(7) Uani 1 1 d . . .
C45 C 1.2000(4) 0.5873(2) 0.2109(2) 0.0450(8) Uani 1 1 d . . .
C46 C 1.1538(4) 0.5634(2) 0.34134(18) 0.0431(8) Uani 1 1 d . . .
C47 C 1.2387(4) 0.6493(3) 0.3365(2) 0.0540(9) Uani 1 1 d . . .
H47A H 1.3073 0.6652 0.3848 0.065 Uiso 1 1 calc R . .
C48 C 1.1044(5) 0.7117(3) 0.3116(3) 0.0723(12) Uani 1 1 d . . .
H48A H 1.1389 0.7612 0.2858 0.087 Uiso 1 1 calc R . .
H48B H 1.0590 0.7301 0.3563 0.087 Uiso 1 1 calc R . .
C49 C 1.2626(5) 0.4869(3) 0.3564(2) 0.0666(12) Uani 1 1 d . . .
H49A H 1.3127 0.4873 0.4099 0.100 Uiso 1 1 calc R . .
H49B H 1.3391 0.4899 0.3226 0.100 Uiso 1 1 calc R . .
H49C H 1.2040 0.4354 0.3460 0.100 Uiso 1 1 calc R . .
C50 C 0.9884(5) 0.6583(2) 0.2544(2) 0.0566(10) Uani 1 1 d . . .
H50A H 0.9735 0.6826 0.2022 0.068 Uiso 1 1 calc R . .
H50B H 0.8891 0.6548 0.2722 0.068 Uiso 1 1 calc R . .
C51 C 1.0457(5) 0.5618(3) 0.4020(2) 0.0678(11) Uani 1 1 d . . .
H51A H 1.1056 0.5582 0.4535 0.102 Uiso 1 1 calc R . .
H51B H 0.9785 0.5134 0.3930 0.102 Uiso 1 1 calc R . .
H51C H 0.9847 0.6128 0.3978 0.102 Uiso 1 1 calc R . .
C52 C 1.3210(5) 0.6375(3) 0.2660(2) 0.0619(11) Uani 1 1 d . . .
H52A H 1.4163 0.6056 0.2796 0.074 Uiso 1 1 calc R . .
H52B H 1.3433 0.6916 0.2434 0.074 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
S1 O3 1.387(3) . ?
S1 O2 1.448(3) . ?
S1 O4 1.577(3) . ?
S1 C17 1.780(3) . ?
N1 C10 1.305(5) . ?
N1 C9 1.360(4) . ?
O1 C7 1.213(4) . ?
C1 C6 1.385(5) . ?
C1 C2 1.380(6) . ?
S2 O7 1.407(3) . ?
S2 O9 1.422(3) . ?
S2 O8 1.592(2) . ?
S2 C43 1.766(3) . ?
N2 C7 1.356(4) . ?
N2 C8 1.393(4) . ?
C2 C3 1.372(7) . ?
C3 C4 1.371(7) . ?
N3 C36 1.311(4) . ?
N3 C35 1.366(4) . ?
O4 C14 1.427(4) . ?
C4 C5 1.384(6) . ?
N4 C33 1.365(4) . ?
N4 C34 1.397(4) . ?
C5 C6 1.380(5) . ?
O5 C19 1.193(5) . ?
C6 C7 1.494(5) . ?
O6 C33 1.217(4) . ?
C8 C16 1.388(5) . ?
C8 C9 1.427(5) . ?
O8 C40 1.422(4) . ?
C9 C13 1.423(5) . ?
C10 C11 1.397(6) . ?
O10 C45 1.195(4) . ?
C11 C12 1.362(5) . ?
C12 C13 1.402(5) . ?
C13 C14 1.427(5) . ?
C14 C15 1.348(5) . ?
C15 C16 1.400(6) . ?
C17 C18 1.509(4) . ?
C18 C19 1.507(5) . ?
C18 C26 1.558(5) . ?
C18 C21 1.559(4) . ?
C19 C20 1.526(6) . ?
C20 C24 1.525(7) . ?
C21 C23 1.506(6) . ?
C21 C22 1.528(6) . ?
C21 C24 1.542(5) . ?
C24 C25 1.536(7) . ?
C25 C26 1.532(6) . ?
C27 C32 1.382(5) . ?
C27 C28 1.396(6) . ?
C28 C29 1.350(7) . ?
C29 C30 1.363(7) . ?
C30 C31 1.386(6) . ?
C31 C32 1.376(5) . ?
C32 C33 1.490(4) . ?
C34 C42 1.366(4) . ?
C34 C35 1.424(4) . ?
C35 C39 1.414(4) . ?
C36 C37 1.401(5) . ?
C37 C38 1.364(5) . ?
C38 C39 1.408(4) . ?
C39 C40 1.405(4) . ?
C40 C41 1.339(5) . ?
C41 C42 1.403(5) . ?
C43 C44 1.518(4) . ?
C44 C45 1.528(4) . ?
C44 C50 1.559(5) . ?
C44 C46 1.559(4) . ?
C45 C52 1.527(5) . ?
C46 C51 1.525(5) . ?
C46 C49 1.532(5) . ?
C46 C47 1.552(5) . ?
C47 C52 1.527(5) . ?
C47 C48 1.540(6) . ?
C48 C50 1.548(6) . ?

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 O2 118.6(2) . . ?
O3 S1 O4 107.7(2) . . ?
O2 S1 O4 107.47(17) . . ?
O3 S1 C17 111.56(16) . . ?
O2 S1 C17 106.58(19) . . ?
O4 S1 C17 103.91(15) . . ?
C10 N1 C9 117.4(3) . . ?
C6 C1 C2 119.8(4) . . ?
O7 S2 O9 119.63(18) . . ?
O7 S2 O8 105.08(16) . . ?
O9 S2 O8 108.51(13) . . ?
O7 S2 C43 110.71(15) . . ?
O9 S2 C43 107.83(17) . . ?
O8 S2 C43 103.94(14) . . ?
C7 N2 C8 128.6(3) . . ?
C3 C2 C1 119.9(4) . . ?
C4 C3 C2 120.8(4) . . ?
C36 N3 C35 117.9(3) . . ?
C14 O4 S1 118.7(2) . . ?
C3 C4 C5 119.6(4) . . ?
C33 N4 C34 127.6(3) . . ?
C6 C5 C4 120.0(4) . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 C7 117.2(3) . . ?
C5 C6 C7 123.0(3) . . ?
O1 C7 N2 123.7(3) . . ?
O1 C7 C6 121.9(3) . . ?
N2 C7 C6 114.3(3) . . ?
C16 C8 N2 125.3(3) . . ?
C16 C8 C9 119.6(3) . . ?
N2 C8 C9 115.0(3) . . ?
C40 O8 S2 118.7(2) . . ?
N1 C9 C13 123.0(3) . . ?
N1 C9 C8 117.3(3) . . ?
C13 C9 C8 119.6(3) . . ?
N1 C10 C11 123.8(3) . . ?
C12 C11 C10 119.7(4) . . ?
C11 C12 C13 119.1(4) . . ?
C12 C13 C9 116.9(3) . . ?
C12 C13 C14 125.0(3) . . ?
C9 C13 C14 118.1(3) . . ?
C15 C14 O4 120.5(3) . . ?
C15 C14 C13 121.1(3) . . ?
O4 C14 C13 118.2(3) . . ?
C14 C15 C16 121.4(3) . . ?
C8 C16 C15 120.1(3) . . ?
C18 C17 S1 116.5(2) . . ?
C17 C18 C19 114.1(3) . . ?
C17 C18 C26 117.7(3) . . ?
C19 C18 C26 105.8(3) . . ?
C17 C18 C21 116.0(3) . . ?
C19 C18 C21 99.1(3) . . ?
C26 C18 C21 101.9(3) . . ?
O5 C19 C18 127.2(4) . . ?
O5 C19 C20 126.9(4) . . ?
C18 C19 C20 105.8(3) . . ?
C19 C20 C24 102.1(3) . . ?
C23 C21 C22 108.9(4) . . ?
C23 C21 C24 114.5(3) . . ?
C22 C21 C24 113.0(4) . . ?
C23 C21 C18 113.5(3) . . ?
C22 C21 C18 112.8(3) . . ?
C24 C21 C18 93.6(3) . . ?
C20 C24 C25 106.6(4) . . ?
C20 C24 C21 102.6(4) . . ?
C25 C24 C21 103.0(3) . . ?
C24 C25 C26 102.4(3) . . ?
C25 C26 C18 104.8(3) . . ?
C32 C27 C28 118.7(4) . . ?
C29 C28 C27 121.5(5) . . ?
C28 C29 C30 119.5(4) . . ?
C29 C30 C31 120.8(5) . . ?
C32 C31 C30 119.6(4) . . ?
C31 C32 C27 119.9(3) . . ?
C31 C32 C33 123.3(3) . . ?
C27 C32 C33 116.8(3) . . ?
O6 C33 N4 123.4(3) . . ?
O6 C33 C32 121.8(3) . . ?
N4 C33 C32 114.8(3) . . ?
C42 C34 N4 125.1(3) . . ?
C42 C34 C35 119.5(3) . . ?
N4 C34 C35 115.5(2) . . ?
N3 C35 C39 122.5(3) . . ?
N3 C35 C34 117.8(3) . . ?
C39 C35 C34 119.7(3) . . ?
N3 C36 C37 123.3(3) . . ?
C38 C37 C36 120.1(3) . . ?
C37 C38 C39 118.5(3) . . ?
C40 C39 C38 124.5(3) . . ?
C40 C39 C35 117.7(3) . . ?
C38 C39 C35 117.8(3) . . ?
C41 C40 C39 122.2(3) . . ?
C41 C40 O8 120.5(3) . . ?
C39 C40 O8 117.2(3) . . ?
C40 C41 C42 120.4(3) . . ?
C34 C42 C41 120.5(3) . . ?
C44 C43 S2 120.3(2) . . ?
C43 C44 C45 111.1(3) . . ?
C43 C44 C50 119.7(2) . . ?
C45 C44 C50 101.4(3) . . ?
C43 C44 C46 118.3(3) . . ?
C45 C44 C46 101.4(2) . . ?
C50 C44 C46 102.3(3) . . ?
O10 C45 C52 126.7(3) . . ?
O10 C45 C44 126.4(3) . . ?
C52 C45 C44 106.9(3) . . ?
C51 C46 C49 108.0(3) . . ?
C51 C46 C47 114.1(3) . . ?
C49 C46 C47 113.8(3) . . ?
C51 C46 C44 113.2(3) . . ?
C49 C46 C44 113.8(3) . . ?
C47 C46 C44 93.5(3) . . ?
C52 C47 C48 107.0(4) . . ?
C52 C47 C46 103.3(3) . . ?
C48 C47 C46 102.7(3) . . ?
C47 C48 C50 103.0(3) . . ?
C48 C50 C44 103.8(3) . . ?
C47 C52 C45 101.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.080
_chemical_absolute_configuration unk
####################################################################### 
# 
# 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_ww_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1515410'
_audit_update_record             
;
2016-11-07 deposited with the CCDC.
2017-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H21 Cl N2 O6 S'
_chemical_formula_weight         524.96

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'
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   P21/n

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

_cell_length_a                   8.9158(9)
_cell_length_b                   9.1950(9)
_cell_length_c                   29.183(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.779(2)
_cell_angle_gamma                90.00
_cell_volume                     2380.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9433
_exptl_absorpt_correction_T_max  0.9488
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11863
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         25.10
_reflns_number_total             4235
_reflns_number_gt                3300
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0794P)²+0.8371P] 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         4235
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Cl1 Cl 0.59333(8) 0.83137(9) 0.12589(2) 0.0655(3) Uani 1 1 d . . .
S1 S 0.95198(7) 0.75274(7) 0.07924(2) 0.0481(2) Uani 1 1 d . . .
N1 N 0.3608(2) 0.8291(2) -0.01878(6) 0.0400(5) Uani 1 1 d . . .
N2 N 0.4306(2) 0.6626(2) -0.08538(6) 0.0416(5) Uani 1 1 d . . .
H2B H 0.3522 0.7166 -0.0844 0.050 Uiso 1 1 calc R . .
O1 O 1.0487(2) 0.6817(3) 0.05063(6) 0.0728(6) Uani 1 1 d . . .
O2 O 0.9048(3) 0.8970(2) 0.06887(8) 0.0769(7) Uani 1 1 d . . .
O3 O 0.80204(17) 0.65599(17) 0.08112(5) 0.0407(4) Uani 1 1 d . . .
O4 O 0.2094(2) 1.0946(2) 0.07377(6) 0.0546(5) Uani 1 1 d . A .
O5 O 0.4024(7) 1.0715(8) 0.12637(19) 0.071(3) Uani 0.517(12) 1 d P A 1
O5A O 0.3116(11) 0.9815(9) 0.13407(14) 0.082(3) Uani 0.483(12) 1 d P A 2
O6 O 0.5481(2) 0.5165(3) -0.13282(7) 0.0730(6) Uani 1 1 d . . .
C1 C 1.0247(3) 0.7368(3) 0.13702(8) 0.0423(6) Uani 1 1 d . . .
C2 C 0.9684(3) 0.8218(3) 0.17012(10) 0.0579(7) Uani 1 1 d . . .
H2A H 0.8921 0.8887 0.1619 0.069 Uiso 1 1 calc R . .
C3 C 1.0256(3) 0.8072(3) 0.21534(10) 0.0613(8) Uani 1 1 d . . .
H3A H 0.9858 0.8630 0.2378 0.074 Uiso 1 1 calc R . .
C4 C 1.1414(3) 0.7110(3) 0.22803(9) 0.0532(7) Uani 1 1 d . . .
C5 C 1.1982(3) 0.6305(4) 0.19409(10) 0.0639(8) Uani 1 1 d . . .
H5A H 1.2779 0.5671 0.2020 0.077 Uiso 1 1 calc R . .
C6 C 1.1406(3) 0.6412(3) 0.14872(9) 0.0583(7) Uani 1 1 d . . .
H6A H 1.1795 0.5845 0.1263 0.070 Uiso 1 1 calc R . .
C7 C 1.1987(4) 0.6929(5) 0.27795(10) 0.0846(11) Uani 1 1 d . . .
H7A H 1.2788 0.6227 0.2807 0.127 Uiso 1 1 calc R . .
H7B H 1.1182 0.6600 0.2948 0.127 Uiso 1 1 calc R . .
H7C H 1.2358 0.7845 0.2902 0.127 Uiso 1 1 calc R . .
C8 C 0.7027(2) 0.6574(2) 0.04002(8) 0.0358(5) Uani 1 1 d . . .
C9 C 0.7369(2) 0.5679(3) 0.00540(8) 0.0397(5) Uani 1 1 d . . .
H9A H 0.8211 0.5080 0.0100 0.048 Uiso 1 1 calc R . .
C10 C 0.6486(2) 0.5639(3) -0.03698(8) 0.0390(5) Uani 1 1 d . . .
H10A H 0.6728 0.5003 -0.0599 0.047 Uiso 1 1 calc R . .
C11 C 0.5263(2) 0.6539(2) -0.04463(7) 0.0350(5) Uani 1 1 d . . .
C12 C 0.4859(2) 0.7465(2) -0.00829(7) 0.0336(5) Uani 1 1 d . . .
C13 C 0.5717(2) 0.7476(2) 0.03564(7) 0.0334(5) Uani 1 1 d . . .
C14 C 0.5124(2) 0.8355(2) 0.06983(7) 0.0362(5) Uani 1 1 d . . .
C15 C 0.3860(3) 0.9197(3) 0.05880(8) 0.0387(5) Uani 1 1 d . A .
C16 C 0.3155(3) 0.9126(3) 0.01342(8) 0.0435(6) Uani 1 1 d . . .
H16A H 0.2314 0.9710 0.0059 0.052 Uiso 1 1 calc R . .
C17 C 0.3207(3) 1.0180(3) 0.09242(9) 0.0600(8) Uani 1 1 d . . .
C18 C 0.1346(3) 1.1933(3) 0.10263(9) 0.0519(7) Uani 1 1 d . . .
H18A H 0.2045 1.2674 0.1152 0.062 Uiso 1 1 calc R A .
H18B H 0.0975 1.1408 0.1280 0.062 Uiso 1 1 calc R . .
C19 C 0.0063(3) 1.2621(3) 0.07353(10) 0.0584(7) Uani 1 1 d . A .
H19A H -0.0456 1.3281 0.0920 0.088 Uiso 1 1 calc R . .
H19B H -0.0623 1.1880 0.0613 0.088 Uiso 1 1 calc R . .
H19C H 0.0442 1.3143 0.0487 0.088 Uiso 1 1 calc R . .
C20 C 0.4446(3) 0.5972(3) -0.12645(8) 0.0428(6) Uani 1 1 d . . .
C21 C 0.3207(3) 0.6289(3) -0.16382(7) 0.0394(5) Uani 1 1 d . . .
C22 C 0.2468(3) 0.7602(3) -0.16834(9) 0.0531(7) Uani 1 1 d . . .
H22A H 0.2719 0.8343 -0.1473 0.064 Uiso 1 1 calc R . .
C23 C 0.1350(4) 0.7823(4) -0.20414(10) 0.0666(8) Uani 1 1 d . . .
H23A H 0.0849 0.8711 -0.2068 0.080 Uiso 1 1 calc R . .
C24 C 0.0976(3) 0.6751(4) -0.23558(10) 0.0613(8) Uani 1 1 d . . .
H24A H 0.0228 0.6911 -0.2597 0.074 Uiso 1 1 calc R . .
C25 C 0.1703(3) 0.5447(4) -0.23151(9) 0.0600(7) Uani 1 1 d . . .
H25A H 0.1443 0.4713 -0.2527 0.072 Uiso 1 1 calc R . .
C26 C 0.2822(3) 0.5210(3) -0.19604(9) 0.0544(7) Uani 1 1 d . . .
H26A H 0.3321 0.4321 -0.1938 0.065 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
Cl1 C14 1.721(2) . ?
S1 O2 1.415(2) . ?
S1 O1 1.419(2) . ?
S1 O3 1.6114(16) . ?
S1 C1 1.751(2) . ?
N1 C16 1.309(3) . ?
N1 C12 1.358(3) . ?
N2 C20 1.358(3) . ?
N2 C11 1.395(3) . ?
O3 C8 1.418(3) . ?
O4 C17 1.292(3) . ?
O4 C18 1.446(3) . ?
O5 C17 1.268(5) . ?
O5A C17 1.271(5) . ?
O6 C20 1.213(3) . ?
C1 C6 1.374(4) . ?
C1 C2 1.376(4) . ?
C2 C3 1.373(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.374(4) . ?
C4 C7 1.504(4) . ?
C5 C6 1.375(4) . ?
C8 C9 1.361(3) . ?
C8 C13 1.428(3) . ?
C9 C10 1.398(3) . ?
C10 C11 1.369(3) . ?
C11 C12 1.434(3) . ?
C12 C13 1.425(3) . ?
C13 C14 1.427(3) . ?
C14 C15 1.379(3) . ?
C15 C16 1.409(3) . ?
C15 C17 1.494(3) . ?
C18 C19 1.494(4) . ?
C20 C21 1.501(3) . ?
C21 C22 1.375(4) . ?
C21 C26 1.386(3) . ?
C22 C23 1.384(4) . ?
C23 C24 1.365(4) . ?
C24 C25 1.363(4) . ?
C25 C26 1.381(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 119.41(15) . . ?
O2 S1 O3 107.17(11) . . ?
O1 S1 O3 108.75(11) . . ?
O2 S1 C1 110.97(13) . . ?
O1 S1 C1 109.88(12) . . ?
O3 S1 C1 98.55(10) . . ?
C16 N1 C12 118.19(19) . . ?
C20 N2 C11 128.6(2) . . ?
C8 O3 S1 114.59(13) . . ?
C17 O4 C18 118.5(2) . . ?
C6 C1 C2 120.5(2) . . ?
C6 C1 S1 119.3(2) . . ?
C2 C1 S1 120.15(19) . . ?
C1 C2 C3 119.5(2) . . ?
C2 C3 C4 121.1(3) . . ?
C5 C4 C3 118.1(2) . . ?
C5 C4 C7 121.7(3) . . ?
C3 C4 C7 120.2(3) . . ?
C4 C5 C6 121.8(2) . . ?
C1 C6 C5 118.9(3) . . ?
C9 C8 O3 117.05(19) . . ?
C9 C8 C13 121.8(2) . . ?
O3 C8 C13 121.13(19) . . ?
C8 C9 C10 121.6(2) . . ?
C11 C10 C9 119.8(2) . . ?
C10 C11 N2 125.6(2) . . ?
C10 C11 C12 119.6(2) . . ?
N2 C11 C12 114.73(19) . . ?
N1 C12 C13 123.6(2) . . ?
N1 C12 C11 115.29(19) . . ?
C13 C12 C11 121.14(19) . . ?
C14 C13 C8 128.6(2) . . ?
C14 C13 C12 115.47(19) . . ?
C8 C13 C12 115.89(19) . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 Cl1 119.29(18) . . ?
C13 C14 Cl1 120.19(17) . . ?
C14 C15 C16 118.0(2) . . ?
C14 C15 C17 123.3(2) . . ?
C16 C15 C17 118.6(2) . . ?
N1 C16 C15 124.1(2) . . ?
O5 C17 O5A 56.1(3) . . ?
O5 C17 O4 118.3(3) . . ?
O5A C17 O4 115.3(4) . . ?
O5 C17 C15 121.1(3) . . ?
O5A C17 C15 122.3(3) . . ?
O4 C17 C15 112.7(2) . . ?
O4 C18 C19 107.8(2) . . ?
O6 C20 N2 123.0(2) . . ?
O6 C20 C21 121.6(2) . . ?
N2 C20 C21 115.4(2) . . ?
C22 C21 C26 118.7(2) . . ?
C22 C21 C20 123.4(2) . . ?
C26 C21 C20 117.9(2) . . ?
C21 C22 C23 120.2(3) . . ?
C24 C23 C22 120.7(3) . . ?
C25 C24 C23 119.7(3) . . ?
C24 C25 C26 120.4(3) . . ?
C25 C26 C21 120.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.172
