# 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_160303d
_database_code_depnum_ccdc_archive 'CCDC 1520684'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H27 N O5 S'
_chemical_formula_weight         549.62

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   P2(1)/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                   8.3676(8)
_cell_length_b                   17.9504(16)
_cell_length_c                   18.8093(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.692(2)
_cell_angle_gamma                90.00
_cell_volume                     2799.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2123
_cell_measurement_theta_min      2.463
_cell_measurement_theta_max      20.745

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9480
_exptl_absorpt_correction_T_max  0.9720
_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            13802
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4927
_reflns_number_gt                2217
_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)+(0.0238P)²+0.7786P] 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         4927
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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 0.2576(3) 0.58551(14) 0.22138(13) 0.0514(7) Uani 1 1 d . . .
O1 O 0.6592(3) 0.75308(12) 0.24939(11) 0.0610(7) Uani 1 1 d . . .
O2 O 0.6234(3) 0.90695(12) 0.27971(14) 0.0704(7) Uani 1 1 d . . .
O3 O 0.2301(3) 0.68459(13) 0.14392(12) 0.0719(8) Uani 1 1 d . . .
O4 O 0.3153(3) 0.45567(13) 0.18358(12) 0.0794(8) Uani 1 1 d . . .
O5 O 0.1164(3) 0.53021(15) 0.10400(12) 0.0838(8) Uani 1 1 d . . .
S1 S 0.26580(12) 0.52541(6) 0.15081(5) 0.0643(3) Uani 1 1 d . . .
C1 C 0.2548(4) 0.6631(2) 0.20541(19) 0.0513(9) Uani 1 1 d . . .
C2 C 0.2864(4) 0.71348(17) 0.27043(16) 0.0445(8) Uani 1 1 d . . .
C3 C 0.4014(4) 0.67597(17) 0.32893(15) 0.0404(8) Uani 1 1 d . . .
C4 C 0.3485(3) 0.60203(17) 0.35020(16) 0.0396(8) Uani 1 1 d . . .
C5 C 0.2679(4) 0.55849(19) 0.29469(16) 0.0455(8) Uani 1 1 d . . .
C6 C 0.1936(4) 0.49224(18) 0.31006(18) 0.0543(9) Uani 1 1 d . . .
H6 H 0.1333 0.4651 0.2738 0.065 Uiso 1 1 calc R . .
C7 C 0.2110(4) 0.46743(19) 0.38027(19) 0.0575(9) Uani 1 1 d . . .
H7 H 0.1640 0.4225 0.3906 0.069 Uiso 1 1 calc R . .
C8 C 0.2959(4) 0.50750(19) 0.43520(18) 0.0538(9) Uani 1 1 d . . .
H8 H 0.3089 0.4891 0.4818 0.065 Uiso 1 1 calc R . .
C9 C 0.3620(4) 0.57562(18) 0.42028(16) 0.0482(9) Uani 1 1 d . . .
H9 H 0.4158 0.6039 0.4574 0.058 Uiso 1 1 calc R . .
C10 C 0.3760(4) 0.78591(18) 0.25551(17) 0.0621(10) Uani 1 1 d . . .
H10A H 0.3213 0.8289 0.2721 0.075 Uiso 1 1 calc R . .
H10B H 0.3807 0.7914 0.2045 0.075 Uiso 1 1 calc R . .
C11 C 0.5478(4) 0.77871(18) 0.29708(16) 0.0464(8) Uani 1 1 d . . .
C12 C 0.6115(4) 0.84974(18) 0.33246(17) 0.0578(10) Uani 1 1 d . . .
H12A H 0.5402 0.8663 0.3659 0.069 Uiso 1 1 calc R . .
H12B H 0.7171 0.8408 0.3593 0.069 Uiso 1 1 calc R . .
C13 C 0.5382(4) 0.71299(17) 0.34759(15) 0.0412(8) Uani 1 1 d . . .
C14 C 0.6793(4) 0.69050(17) 0.39917(16) 0.0400(8) Uani 1 1 d . . .
C15 C 0.7161(4) 0.7229(2) 0.46642(18) 0.0633(10) Uani 1 1 d . . .
H15 H 0.6469 0.7585 0.4813 0.076 Uiso 1 1 calc R . .
C16 C 0.8537(5) 0.7033(2) 0.51170(19) 0.0742(12) Uani 1 1 d . . .
H16 H 0.8776 0.7268 0.5559 0.089 Uiso 1 1 calc R . .
C17 C 0.9546(4) 0.6498(2) 0.4920(2) 0.0709(12) Uani 1 1 d . . .
H17 H 1.0467 0.6362 0.5226 0.085 Uiso 1 1 calc R . .
C18 C 0.9180(5) 0.6161(2) 0.4264(2) 0.0766(12) Uani 1 1 d . . .
H18 H 0.9854 0.5791 0.4127 0.092 Uiso 1 1 calc R . .
C19 C 0.7825(4) 0.6365(2) 0.38028(18) 0.0623(10) Uani 1 1 d . . .
H19 H 0.7606 0.6133 0.3358 0.075 Uiso 1 1 calc R . .
C20 C 0.7201(4) 0.8086(2) 0.20977(19) 0.0575(10) Uani 1 1 d . . .
C21 C 0.7039(4) 0.8827(2) 0.2247(2) 0.0616(10) Uani 1 1 d . . .
C22 C 0.7690(5) 0.9358(3) 0.1836(2) 0.0911(15) Uani 1 1 d . . .
H22 H 0.7557 0.9862 0.1926 0.109 Uiso 1 1 calc R . .
C23 C 0.8538(6) 0.9136(4) 0.1291(3) 0.112(2) Uani 1 1 d . . .
H23 H 0.8975 0.9492 0.1015 0.135 Uiso 1 1 calc R . .
C24 C 0.8740(6) 0.8395(4) 0.1156(2) 0.1088(19) Uani 1 1 d . . .
H24 H 0.9345 0.8249 0.0799 0.131 Uiso 1 1 calc R . .
C25 C 0.8046(5) 0.7865(3) 0.1547(2) 0.0809(12) Uani 1 1 d . . .
H25 H 0.8145 0.7361 0.1443 0.097 Uiso 1 1 calc R . .
C26 C 0.4242(4) 0.55903(18) 0.10783(17) 0.0544(9) Uani 1 1 d . . .
C27 C 0.5815(5) 0.5486(2) 0.13942(19) 0.0775(12) Uani 1 1 d . . .
H27 H 0.6027 0.5257 0.1840 0.093 Uiso 1 1 calc R . .
C28 C 0.7078(5) 0.5726(2) 0.1041(2) 0.0865(13) Uani 1 1 d . . .
H28 H 0.8136 0.5664 0.1257 0.104 Uiso 1 1 calc R . .
C29 C 0.6780(6) 0.6057(2) 0.0370(2) 0.0727(11) Uani 1 1 d . . .
C30 C 0.5228(6) 0.6133(2) 0.0060(2) 0.0812(13) Uani 1 1 d . . .
H30 H 0.5019 0.6342 -0.0396 0.097 Uiso 1 1 calc R . .
C31 C 0.3947(5) 0.5908(2) 0.04050(19) 0.0741(12) Uani 1 1 d . . .
H31 H 0.2893 0.5970 0.0184 0.089 Uiso 1 1 calc R . .
C32 C 0.8187(5) 0.6339(2) 0.0010(2) 0.1076(15) Uani 1 1 d . . .
H32A H 0.8828 0.5924 -0.0106 0.161 Uiso 1 1 calc R . .
H32B H 0.8837 0.6668 0.0330 0.161 Uiso 1 1 calc R . .
H32C H 0.7782 0.6601 -0.0421 0.161 Uiso 1 1 calc R . .
C33 C 0.1219(4) 0.73164(19) 0.29534(17) 0.0672(11) Uani 1 1 d . . .
H33A H 0.0572 0.7598 0.2588 0.101 Uiso 1 1 calc R . .
H33B H 0.1390 0.7603 0.3388 0.101 Uiso 1 1 calc R . .
H33C H 0.0674 0.6861 0.3039 0.101 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 C1 1.424(4) . ?
N1 C5 1.453(3) . ?
N1 S1 1.719(2) . ?
O1 C20 1.381(4) . ?
O1 C11 1.453(3) . ?
O2 C21 1.379(4) . ?
O2 C12 1.441(3) . ?
O3 C1 1.211(3) . ?
O4 S1 1.432(2) . ?
O5 S1 1.432(2) . ?
S1 C26 1.749(3) . ?
C1 C2 1.516(4) . ?
C2 C3 1.519(4) . ?
C2 C10 1.545(4) . ?
C2 C33 1.547(4) . ?
C3 C13 1.329(4) . ?
C3 C4 1.471(4) . ?
C4 C9 1.391(4) . ?
C4 C5 1.403(4) . ?
C5 C6 1.390(4) . ?
C6 C7 1.383(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.547(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.503(4) . ?
C11 C13 1.523(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.480(4) . ?
C14 C19 1.376(4) . ?
C14 C15 1.389(4) . ?
C15 C16 1.383(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.363(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.371(5) . ?
C20 C25 1.388(4) . ?
C21 C22 1.385(5) . ?
C22 C23 1.380(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.381(4) . ?
C26 C27 1.383(4) . ?
C27 C28 1.390(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.357(5) . ?
C29 C32 1.521(5) . ?
C30 C31 1.386(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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
C1 N1 C5 121.6(3) . . ?
C1 N1 S1 116.9(2) . . ?
C5 N1 S1 121.3(2) . . ?
C20 O1 C11 114.7(3) . . ?
C21 O2 C12 112.2(3) . . ?
O4 S1 O5 119.71(17) . . ?
O4 S1 N1 104.79(13) . . ?
O5 S1 N1 108.39(14) . . ?
O4 S1 C26 107.89(16) . . ?
O5 S1 C26 110.37(16) . . ?
N1 S1 C26 104.55(14) . . ?
O3 C1 N1 120.6(3) . . ?
O3 C1 C2 124.7(3) . . ?
N1 C1 C2 114.7(3) . . ?
C1 C2 C3 110.2(3) . . ?
C1 C2 C10 113.1(3) . . ?
C3 C2 C10 103.2(2) . . ?
C1 C2 C33 107.7(3) . . ?
C3 C2 C33 112.2(2) . . ?
C10 C2 C33 110.5(3) . . ?
C13 C3 C4 131.2(3) . . ?
C13 C3 C2 114.2(3) . . ?
C4 C3 C2 114.3(3) . . ?
C9 C4 C5 119.0(3) . . ?
C9 C4 C3 125.2(3) . . ?
C5 C4 C3 115.6(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 N1 120.8(3) . . ?
C4 C5 N1 118.8(3) . . ?
C7 C6 C5 118.8(3) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C4 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C2 C10 C11 106.2(2) . . ?
C2 C10 H10A 110.5 . . ?
C11 C10 H10A 110.5 . . ?
C2 C10 H10B 110.5 . . ?
C11 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
O1 C11 C12 108.8(3) . . ?
O1 C11 C13 103.4(2) . . ?
C12 C11 C13 115.2(3) . . ?
O1 C11 C10 110.1(3) . . ?
C12 C11 C10 113.8(3) . . ?
C13 C11 C10 104.9(3) . . ?
O2 C12 C11 110.7(3) . . ?
O2 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C3 C13 C14 128.3(3) . . ?
C3 C13 C11 109.7(3) . . ?
C14 C13 C11 121.1(3) . . ?
C19 C14 C15 117.4(3) . . ?
C19 C14 C13 119.7(3) . . ?
C15 C14 C13 122.9(3) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 118.9(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C19 120.9(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C18 121.0(3) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 O1 122.4(3) . . ?
C21 C20 C25 120.3(4) . . ?
O1 C20 C25 117.2(4) . . ?
C20 C21 O2 122.1(3) . . ?
C20 C21 C22 119.8(4) . . ?
O2 C21 C22 118.1(4) . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.0(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 119.6(4) . . ?
C24 C25 H25 120.2 . . ?
C20 C25 H25 120.2 . . ?
C31 C26 C27 119.5(3) . . ?
C31 C26 S1 120.8(3) . . ?
C27 C26 S1 119.4(3) . . ?
C26 C27 C28 119.6(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.8(4) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 118.7(4) . . ?
C30 C29 C32 121.8(4) . . ?
C28 C29 C32 119.5(4) . . ?
C29 C30 C31 121.6(4) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C26 C31 C30 119.7(4) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2 C33 H33A 109.5 . . ?
C2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
C1 N1 S1 O4 163.3(2) . . . . ?
C5 N1 S1 O4 -11.3(3) . . . . ?
C1 N1 S1 O5 -67.8(3) . . . . ?
C5 N1 S1 O5 117.6(2) . . . . ?
C1 N1 S1 C26 49.9(3) . . . . ?
C5 N1 S1 C26 -124.7(3) . . . . ?
C5 N1 C1 O3 -172.6(3) . . . . ?
S1 N1 C1 O3 12.8(4) . . . . ?
C5 N1 C1 C2 8.1(4) . . . . ?
S1 N1 C1 C2 -166.5(2) . . . . ?
O3 C1 C2 C3 -147.1(3) . . . . ?
N1 C1 C2 C3 32.2(4) . . . . ?
O3 C1 C2 C10 -32.1(4) . . . . ?
N1 C1 C2 C10 147.2(3) . . . . ?
O3 C1 C2 C33 90.3(4) . . . . ?
N1 C1 C2 C33 -90.4(3) . . . . ?
C1 C2 C3 C13 119.5(3) . . . . ?
C10 C2 C3 C13 -1.6(3) . . . . ?
C33 C2 C3 C13 -120.6(3) . . . . ?
C1 C2 C3 C4 -55.2(3) . . . . ?
C10 C2 C3 C4 -176.3(3) . . . . ?
C33 C2 C3 C4 64.7(3) . . . . ?
C13 C3 C4 C9 47.3(5) . . . . ?
C2 C3 C4 C9 -139.1(3) . . . . ?
C13 C3 C4 C5 -137.7(3) . . . . ?
C2 C3 C4 C5 35.9(4) . . . . ?
C9 C4 C5 C6 4.2(4) . . . . ?
C3 C4 C5 C6 -171.2(3) . . . . ?
C9 C4 C5 N1 -178.5(3) . . . . ?
C3 C4 C5 N1 6.2(4) . . . . ?
C1 N1 C5 C6 147.5(3) . . . . ?
S1 N1 C5 C6 -38.2(4) . . . . ?
C1 N1 C5 C4 -29.9(4) . . . . ?
S1 N1 C5 C4 144.5(2) . . . . ?
C4 C5 C6 C7 -4.8(5) . . . . ?
N1 C5 C6 C7 177.9(3) . . . . ?
C5 C6 C7 C8 1.8(5) . . . . ?
C6 C7 C8 C9 1.9(5) . . . . ?
C7 C8 C9 C4 -2.6(5) . . . . ?
C5 C4 C9 C8 -0.4(4) . . . . ?
C3 C4 C9 C8 174.5(3) . . . . ?
C1 C2 C10 C11 -109.8(3) . . . . ?
C3 C2 C10 C11 9.3(3) . . . . ?
C33 C2 C10 C11 129.4(3) . . . . ?
C20 O1 C11 C12 -41.6(3) . . . . ?
C20 O1 C11 C13 -164.6(3) . . . . ?
C20 O1 C11 C10 83.8(3) . . . . ?
C2 C10 C11 O1 97.5(3) . . . . ?
C2 C10 C11 C12 -140.0(3) . . . . ?
C2 C10 C11 C13 -13.2(3) . . . . ?
C21 O2 C12 C11 -50.3(4) . . . . ?
O1 C11 C12 O2 61.5(3) . . . . ?
C13 C11 C12 O2 177.0(2) . . . . ?
C10 C11 C12 O2 -61.8(4) . . . . ?
C4 C3 C13 C14 -2.6(5) . . . . ?
C2 C3 C13 C14 -176.1(3) . . . . ?
C4 C3 C13 C11 166.5(3) . . . . ?
C2 C3 C13 C11 -7.1(4) . . . . ?
O1 C11 C13 C3 -102.7(3) . . . . ?
C12 C11 C13 C3 138.7(3) . . . . ?
C10 C11 C13 C3 12.7(3) . . . . ?
O1 C11 C13 C14 67.2(3) . . . . ?
C12 C11 C13 C14 -51.4(4) . . . . ?
C10 C11 C13 C14 -177.4(3) . . . . ?
C3 C13 C14 C19 74.7(4) . . . . ?
C11 C13 C14 C19 -93.2(4) . . . . ?
C3 C13 C14 C15 -106.9(4) . . . . ?
C11 C13 C14 C15 85.2(4) . . . . ?
C19 C14 C15 C16 1.9(5) . . . . ?
C13 C14 C15 C16 -176.5(3) . . . . ?
C14 C15 C16 C17 -1.9(6) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C15 C14 C19 C18 -0.6(5) . . . . ?
C13 C14 C19 C18 177.8(3) . . . . ?
C17 C18 C19 C14 -0.7(6) . . . . ?
C11 O1 C20 C21 12.9(4) . . . . ?
C11 O1 C20 C25 -169.2(3) . . . . ?
O1 C20 C21 O2 -1.0(5) . . . . ?
C25 C20 C21 O2 -178.8(3) . . . . ?
O1 C20 C21 C22 179.3(3) . . . . ?
C25 C20 C21 C22 1.5(5) . . . . ?
C12 O2 C21 C20 20.5(5) . . . . ?
C12 O2 C21 C22 -159.8(3) . . . . ?
C20 C21 C22 C23 -1.8(6) . . . . ?
O2 C21 C22 C23 178.4(4) . . . . ?
C21 C22 C23 C24 0.0(7) . . . . ?
C22 C23 C24 C25 2.3(8) . . . . ?
C23 C24 C25 C20 -2.6(7) . . . . ?
C21 C20 C25 C24 0.7(6) . . . . ?
O1 C20 C25 C24 -177.2(3) . . . . ?
O4 S1 C26 C31 137.7(3) . . . . ?
O5 S1 C26 C31 5.2(3) . . . . ?
N1 S1 C26 C31 -111.2(3) . . . . ?
O4 S1 C26 C27 -37.4(3) . . . . ?
O5 S1 C26 C27 -169.9(3) . . . . ?
N1 S1 C26 C27 73.7(3) . . . . ?
C31 C26 C27 C28 2.3(6) . . . . ?
S1 C26 C27 C28 177.4(3) . . . . ?
C26 C27 C28 C29 -1.1(6) . . . . ?
C27 C28 C29 C30 -0.9(6) . . . . ?
C27 C28 C29 C32 177.8(4) . . . . ?
C28 C29 C30 C31 1.8(6) . . . . ?
C32 C29 C30 C31 -176.9(4) . . . . ?
C27 C26 C31 C30 -1.4(6) . . . . ?
S1 C26 C31 C30 -176.5(3) . . . . ?
C29 C30 C31 C26 -0.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_161121c
_database_code_depnum_ccdc_archive 'CCDC 1520685'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2017-01-30 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 H24 Cl N O3 S'
_chemical_formula_weight         477.98

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.2654(7)
_cell_length_b                   11.9303(9)
_cell_length_c                   12.0829(11)
_cell_angle_alpha                89.065(2)
_cell_angle_beta                 89.8540(10)
_cell_angle_gamma                90.3040(10)
_cell_volume                     1191.30(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1700
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      23.032

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             500
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8853
_exptl_absorpt_correction_T_max  0.9544
_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            4109
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4109
_reflns_number_gt                2649
_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)+(0.1103P)²+0.3433P] 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         4109
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2008
_refine_ls_wR_factor_gt          0.1718
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
S1 S 0.14679(17) 0.78498(12) 0.47330(10) 0.0476(4) Uani 1 1 d . . .
Cl1 Cl 0.2111(2) 0.29794(14) 0.30790(17) 0.0906(6) Uani 1 1 d . . .
N1 N 0.2782(5) 0.8559(3) 0.3887(3) 0.0422(10) Uani 1 1 d . . .
O1 O 0.4839(5) 0.7499(3) 0.4593(3) 0.0578(10) Uani 1 1 d . . .
O2 O -0.0109(4) 0.8228(3) 0.4438(3) 0.0562(10) Uani 1 1 d . . .
O3 O 0.2018(5) 0.7953(3) 0.5832(3) 0.0628(11) Uani 1 1 d . . .
C8 C 0.2161(6) 0.9274(4) 0.2999(4) 0.0408(12) Uani 1 1 d . . .
C7 C 0.2886(6) 0.9191(4) 0.1960(4) 0.0426(12) Uani 1 1 d . . .
C22 C 0.1658(6) 0.6464(4) 0.4305(4) 0.0419(12) Uani 1 1 d . . .
C9 C 0.0913(7) 1.0016(4) 0.3172(4) 0.0470(13) Uani 1 1 d . . .
H9 H 0.0488 1.0104 0.3878 0.056 Uiso 1 1 calc R . .
C16 C 0.3965(6) 0.7404(4) 0.0192(4) 0.0438(12) Uani 1 1 d . . .
C1 C 0.4385(6) 0.8145(4) 0.3885(4) 0.0433(12) Uani 1 1 d . . .
C27 C 0.0945(7) 0.6182(4) 0.3321(4) 0.0499(13) Uani 1 1 d . . .
H27 H 0.0376 0.6716 0.2912 0.060 Uiso 1 1 calc R . .
C5 C 0.4861(6) 0.7720(4) 0.1200(4) 0.0457(12) Uani 1 1 d . . .
C10 C 0.0304(7) 1.0621(4) 0.2295(5) 0.0529(14) Uani 1 1 d . . .
H10 H -0.0555 1.1107 0.2408 0.064 Uiso 1 1 calc R . .
C25 C 0.1928(7) 0.4328(5) 0.3559(5) 0.0565(14) Uani 1 1 d . . .
C2 C 0.5425(6) 0.8561(4) 0.2934(4) 0.0471(13) Uani 1 1 d . . .
C11 C 0.0945(7) 1.0520(4) 0.1259(5) 0.0567(15) Uani 1 1 d . . .
H11 H 0.0499 1.0918 0.0667 0.068 Uiso 1 1 calc R . .
C24 C 0.2616(8) 0.4595(5) 0.4550(5) 0.0622(16) Uani 1 1 d . . .
H24 H 0.3158 0.4053 0.4966 0.075 Uiso 1 1 calc R . .
C26 C 0.1079(8) 0.5112(5) 0.2949(5) 0.0585(15) Uani 1 1 d . . .
H26 H 0.0597 0.4913 0.2285 0.070 Uiso 1 1 calc R . .
C21 C 0.4560(7) 0.7623(5) -0.0863(4) 0.0549(14) Uani 1 1 d . . .
H21 H 0.5566 0.7964 -0.0955 0.066 Uiso 1 1 calc R . .
C19 C 0.2228(7) 0.6839(5) -0.1674(4) 0.0529(14) Uani 1 1 d . . .
H19 H 0.1646 0.6650 -0.2302 0.064 Uiso 1 1 calc R . .
C12 C 0.2256(7) 0.9827(5) 0.1086(4) 0.0563(15) Uani 1 1 d . . .
H12 H 0.2717 0.9786 0.0385 0.068 Uiso 1 1 calc R . .
C23 C 0.2497(7) 0.5674(5) 0.4924(4) 0.0567(15) Uani 1 1 d . . .
H23 H 0.2977 0.5871 0.5589 0.068 Uiso 1 1 calc R . .
C4 C 0.6277(6) 0.7049(5) 0.1667(4) 0.0498(13) Uani 1 1 d . . .
C3 C 0.6832(7) 0.7758(5) 0.2646(5) 0.0605(15) Uani 1 1 d . . .
H3A H 0.7794 0.8185 0.2447 0.073 Uiso 1 1 calc R . .
H3B H 0.7082 0.7278 0.3278 0.073 Uiso 1 1 calc R . .
C6 C 0.4360(6) 0.8517(5) 0.1906(4) 0.0488(13) Uani 1 1 d . . .
C20 C 0.3668(8) 0.7336(5) -0.1773(4) 0.0587(15) Uani 1 1 d . . .
H20 H 0.4079 0.7493 -0.2476 0.070 Uiso 1 1 calc R . .
C17 C 0.2478(7) 0.6899(5) 0.0277(4) 0.0580(15) Uani 1 1 d . . .
H17 H 0.2043 0.6749 0.0975 0.070 Uiso 1 1 calc R . .
C18 C 0.1611(8) 0.6608(5) -0.0650(4) 0.0635(16) Uani 1 1 d . . .
H18 H 0.0610 0.6256 -0.0576 0.076 Uiso 1 1 calc R . .
C15 C 0.7647(8) 0.6856(8) 0.0844(6) 0.090(2) Uani 1 1 d . . .
H15A H 0.7238 0.6459 0.0219 0.134 Uiso 1 1 calc R . .
H15B H 0.8482 0.6423 0.1196 0.134 Uiso 1 1 calc R . .
H15C H 0.8084 0.7566 0.0601 0.134 Uiso 1 1 calc R . .
C14 C 0.5607(10) 0.5914(5) 0.2077(6) 0.079(2) Uani 1 1 d . . .
H14A H 0.5188 0.5506 0.1461 0.119 Uiso 1 1 calc R . .
H14B H 0.4757 0.6034 0.2603 0.119 Uiso 1 1 calc R . .
H14C H 0.6458 0.5491 0.2422 0.119 Uiso 1 1 calc R . .
C13 C 0.6027(9) 0.9731(5) 0.3226(6) 0.0756(19) Uani 1 1 d . . .
H13A H 0.6560 1.0067 0.2595 0.113 Uiso 1 1 calc R . .
H13B H 0.6775 0.9677 0.3831 0.113 Uiso 1 1 calc R . .
H13C H 0.5126 1.0186 0.3436 0.113 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 1.411(3) . ?
S1 O2 1.426(4) . ?
S1 N1 1.702(4) . ?
S1 C22 1.748(5) . ?
Cl1 C25 1.726(6) . ?
N1 C1 1.417(7) . ?
N1 C8 1.455(6) . ?
O1 C1 1.205(6) . ?
C8 C9 1.381(7) . ?
C8 C7 1.395(7) . ?
C7 C12 1.394(7) . ?
C7 C6 1.464(7) . ?
C22 C27 1.374(7) . ?
C22 C23 1.384(7) . ?
C9 C10 1.370(7) . ?
C9 H9 0.9300 . ?
C16 C17 1.369(8) . ?
C16 C21 1.385(7) . ?
C16 C5 1.480(7) . ?
C1 C2 1.509(7) . ?
C27 C26 1.365(7) . ?
C27 H27 0.9300 . ?
C5 C6 1.355(7) . ?
C5 C4 1.525(7) . ?
C10 C11 1.366(8) . ?
C10 H10 0.9300 . ?
C25 C24 1.369(8) . ?
C25 C26 1.378(8) . ?
C2 C6 1.525(7) . ?
C2 C13 1.527(8) . ?
C2 C3 1.553(8) . ?
C11 C12 1.383(8) . ?
C11 H11 0.9300 . ?
C24 C23 1.375(8) . ?
C24 H24 0.9300 . ?
C26 H26 0.9300 . ?
C21 C20 1.372(7) . ?
C21 H21 0.9300 . ?
C19 C20 1.331(8) . ?
C19 C18 1.360(8) . ?
C19 H19 0.9300 . ?
C12 H12 0.9300 . ?
C23 H23 0.9300 . ?
C4 C15 1.526(8) . ?
C4 C14 1.534(9) . ?
C4 C3 1.536(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C20 H20 0.9300 . ?
C17 C18 1.380(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O2 120.0(2) . . ?
O3 S1 N1 108.0(2) . . ?
O2 S1 N1 106.2(2) . . ?
O3 S1 C22 110.2(2) . . ?
O2 S1 C22 108.0(2) . . ?
N1 S1 C22 103.1(2) . . ?
C1 N1 C8 122.3(4) . . ?
C1 N1 S1 115.2(3) . . ?
C8 N1 S1 119.7(3) . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 N1 121.8(4) . . ?
C7 C8 N1 117.5(4) . . ?
C12 C7 C8 118.3(5) . . ?
C12 C7 C6 125.1(5) . . ?
C8 C7 C6 116.3(4) . . ?
C27 C22 C23 120.8(5) . . ?
C27 C22 S1 117.5(4) . . ?
C23 C22 S1 121.8(4) . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C17 C16 C21 117.4(5) . . ?
C17 C16 C5 120.3(5) . . ?
C21 C16 C5 122.3(5) . . ?
O1 C1 N1 121.0(5) . . ?
O1 C1 C2 124.1(5) . . ?
N1 C1 C2 114.9(4) . . ?
C26 C27 C22 119.4(5) . . ?
C26 C27 H27 120.3 . . ?
C22 C27 H27 120.3 . . ?
C6 C5 C16 123.7(5) . . ?
C6 C5 C4 112.0(4) . . ?
C16 C5 C4 123.5(4) . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C24 C25 C26 121.0(5) . . ?
C24 C25 Cl1 119.2(5) . . ?
C26 C25 Cl1 119.7(5) . . ?
C1 C2 C6 106.1(4) . . ?
C1 C2 C13 107.2(4) . . ?
C6 C2 C13 114.7(5) . . ?
C1 C2 C3 113.6(4) . . ?
C6 C2 C3 102.9(4) . . ?
C13 C2 C3 112.3(5) . . ?
C10 C11 C12 120.3(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C25 C24 C23 119.3(5) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C20 C21 C16 120.2(5) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C11 C12 C7 120.1(5) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C5 C4 C15 114.5(4) . . ?
C5 C4 C14 107.5(5) . . ?
C15 C4 C14 109.4(6) . . ?
C5 C4 C3 102.8(4) . . ?
C15 C4 C3 111.8(5) . . ?
C14 C4 C3 110.6(5) . . ?
C4 C3 C2 107.4(4) . . ?
C4 C3 H3A 110.2 . . ?
C2 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C5 C6 C7 132.6(5) . . ?
C5 C6 C2 111.6(4) . . ?
C7 C6 C2 114.9(4) . . ?
C19 C20 C21 121.6(5) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C16 C17 C18 121.4(5) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 119.7(6) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 N1 C1 62.5(4) . . . . ?
O2 S1 N1 C1 -167.6(3) . . . . ?
C22 S1 N1 C1 -54.2(4) . . . . ?
O3 S1 N1 C8 -136.3(3) . . . . ?
O2 S1 N1 C8 -6.4(4) . . . . ?
C22 S1 N1 C8 107.1(3) . . . . ?
C1 N1 C8 C9 -154.1(5) . . . . ?
S1 N1 C8 C9 46.0(6) . . . . ?
C1 N1 C8 C7 25.3(7) . . . . ?
S1 N1 C8 C7 -134.6(4) . . . . ?
C9 C8 C7 C12 -3.8(8) . . . . ?
N1 C8 C7 C12 176.8(5) . . . . ?
C9 C8 C7 C6 170.5(5) . . . . ?
N1 C8 C7 C6 -9.0(7) . . . . ?
O3 S1 C22 C27 170.0(4) . . . . ?
O2 S1 C22 C27 37.2(5) . . . . ?
N1 S1 C22 C27 -74.9(4) . . . . ?
O3 S1 C22 C23 -10.2(5) . . . . ?
O2 S1 C22 C23 -143.1(4) . . . . ?
N1 S1 C22 C23 104.8(4) . . . . ?
C7 C8 C9 C10 4.6(8) . . . . ?
N1 C8 C9 C10 -176.0(5) . . . . ?
C8 N1 C1 O1 -175.3(4) . . . . ?
S1 N1 C1 O1 -14.5(6) . . . . ?
C8 N1 C1 C2 3.7(6) . . . . ?
S1 N1 C1 C2 164.5(3) . . . . ?
C23 C22 C27 C26 -0.5(8) . . . . ?
S1 C22 C27 C26 179.2(4) . . . . ?
C17 C16 C5 C6 -66.2(7) . . . . ?
C21 C16 C5 C6 112.4(6) . . . . ?
C17 C16 C5 C4 102.5(6) . . . . ?
C21 C16 C5 C4 -78.9(7) . . . . ?
C8 C9 C10 C11 -1.7(8) . . . . ?
O1 C1 C2 C6 136.4(5) . . . . ?
N1 C1 C2 C6 -42.6(5) . . . . ?
O1 C1 C2 C13 -100.6(6) . . . . ?
N1 C1 C2 C13 80.4(5) . . . . ?
O1 C1 C2 C3 24.1(7) . . . . ?
N1 C1 C2 C3 -154.9(4) . . . . ?
C9 C10 C11 C12 -2.0(9) . . . . ?
C26 C25 C24 C23 -2.0(9) . . . . ?
Cl1 C25 C24 C23 178.9(5) . . . . ?
C22 C27 C26 C25 -0.2(9) . . . . ?
C24 C25 C26 C27 1.5(9) . . . . ?
Cl1 C25 C26 C27 -179.4(5) . . . . ?
C17 C16 C21 C20 0.1(8) . . . . ?
C5 C16 C21 C20 -178.6(5) . . . . ?
C10 C11 C12 C7 2.8(9) . . . . ?
C8 C7 C12 C11 0.1(8) . . . . ?
C6 C7 C12 C11 -173.6(5) . . . . ?
C25 C24 C23 C22 1.3(9) . . . . ?
C27 C22 C23 C24 -0.1(8) . . . . ?
S1 C22 C23 C24 -179.8(5) . . . . ?
C6 C5 C4 C15 -135.2(6) . . . . ?
C16 C5 C4 C15 55.0(7) . . . . ?
C6 C5 C4 C14 103.0(6) . . . . ?
C16 C5 C4 C14 -66.8(6) . . . . ?
C6 C5 C4 C3 -13.7(6) . . . . ?
C16 C5 C4 C3 176.5(5) . . . . ?
C5 C4 C3 C2 18.1(6) . . . . ?
C15 C4 C3 C2 141.4(5) . . . . ?
C14 C4 C3 C2 -96.4(6) . . . . ?
C1 C2 C3 C4 97.9(5) . . . . ?
C6 C2 C3 C4 -16.3(6) . . . . ?
C13 C2 C3 C4 -140.2(5) . . . . ?
C16 C5 C6 C7 5.2(10) . . . . ?
C4 C5 C6 C7 -164.7(6) . . . . ?
C16 C5 C6 C2 173.4(5) . . . . ?
C4 C5 C6 C2 3.6(7) . . . . ?
C12 C7 C6 C5 -52.1(9) . . . . ?
C8 C7 C6 C5 134.2(6) . . . . ?
C12 C7 C6 C2 140.0(5) . . . . ?
C8 C7 C6 C2 -33.8(7) . . . . ?
C1 C2 C6 C5 -111.5(5) . . . . ?
C13 C2 C6 C5 130.4(6) . . . . ?
C3 C2 C6 C5 8.1(6) . . . . ?
C1 C2 C6 C7 59.0(6) . . . . ?
C13 C2 C6 C7 -59.2(7) . . . . ?
C3 C2 C6 C7 178.5(5) . . . . ?
C18 C19 C20 C21 0.2(9) . . . . ?
C16 C21 C20 C19 -0.5(9) . . . . ?
C21 C16 C17 C18 0.6(8) . . . . ?
C5 C16 C17 C18 179.3(5) . . . . ?
C20 C19 C18 C17 0.5(9) . . . . ?
C16 C17 C18 C19 -0.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.516
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.063
