# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_BD10m
_database_code_depnum_ccdc_archive 'CCDC 1493462'
_audit_update_record             
;
2016-07-15 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H27 N O5 S'
_chemical_formula_sum            'C23 H27 N O5 S'
_chemical_formula_weight         429.51

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.2828(14)
_cell_length_b                   14.5265(15)
_cell_length_c                   22.502(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4341.8(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6531
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.88

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.183
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   'SADABS; Bruker,2001'

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48256
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.266
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5343
_reflns_number_gt                4496
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXL2014 (Sheldrick, 2015)'
_computing_publication_material  'SHELXL2014 (Sheldrick, 2015)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²+1.6489P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5343
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1672
_refine_ls_wR_factor_gt          0.1599
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.61169(15) 0.95714(13) 0.24311(9) 0.0419(4) Uani 1 1 d . . . . .
C2 C 0.70482(16) 0.96629(15) 0.26992(10) 0.0482(5) Uani 1 1 d . . . . .
H2 H 0.7391 1.0220 0.2683 0.058 Uiso 1 1 calc R U . . .
C3 C 0.74631(18) 0.89181(16) 0.29912(10) 0.0539(5) Uani 1 1 d . . . . .
H3 H 0.8086 0.8981 0.3176 0.065 Uiso 1 1 calc R U . . .
C4 C 0.69700(19) 0.80783(16) 0.30150(10) 0.0564(6) Uani 1 1 d . . . . .
C5 C 0.6053(2) 0.79996(17) 0.27349(13) 0.0663(7) Uani 1 1 d . . . . .
H5 H 0.5720 0.7436 0.2742 0.080 Uiso 1 1 calc R U . . .
C6 C 0.56126(18) 0.87336(17) 0.24440(12) 0.0596(6) Uani 1 1 d . . . . .
H6 H 0.4990 0.8668 0.2260 0.071 Uiso 1 1 calc R U . . .
C7 C 0.7436(3) 0.72771(19) 0.33432(14) 0.0826(9) Uani 1 1 d . . . . .
H7A H 0.8032 0.7079 0.3138 0.124 Uiso 1 1 calc R U . . .
H7B H 0.6963 0.6778 0.3360 0.124 Uiso 1 1 calc R U . . .
H7C H 0.7608 0.7465 0.3739 0.124 Uiso 1 1 calc R U . . .
C8 C 0.53848(15) 0.97865(13) 0.09973(8) 0.0391(4) Uani 1 1 d . . . . .
C9 C 0.43730(15) 0.98904(14) 0.08596(9) 0.0452(4) Uani 1 1 d . . . . .
H9 H 0.4005 1.0384 0.1008 0.054 Uiso 1 1 calc R U . . .
C10 C 0.39264(16) 0.92394(16) 0.04958(9) 0.0488(5) Uani 1 1 d . . . . .
C11 C 0.44914(17) 0.85245(15) 0.02594(10) 0.0522(5) Uani 1 1 d . . . . .
H11 H 0.4186 0.8094 0.0013 0.063 Uiso 1 1 calc R U . . .
C12 C 0.55012(16) 0.84488(13) 0.03877(9) 0.0462(5) Uani 1 1 d . . . . .
C13 C 0.59802(15) 0.90673(12) 0.07795(8) 0.0404(4) Uani 1 1 d . . . . .
C14 C 0.70554(15) 0.90194(12) 0.09557(9) 0.0411(4) Uani 1 1 d . . . . .
C15 C 0.76141(17) 0.81160(15) 0.09819(11) 0.0546(5) Uani 1 1 d . . . . .
H15A H 0.7818 0.7933 0.0585 0.066 Uiso 1 1 calc R U . . .
H15B H 0.7178 0.7641 0.1142 0.066 Uiso 1 1 calc R U . . .
C16 C 0.85340(18) 0.82255(17) 0.13740(12) 0.0601(6) Uani 1 1 d . . . . .
H16A H 0.8325 0.8311 0.1783 0.072 Uiso 1 1 calc R U . . .
H16B H 0.8942 0.7673 0.1353 0.072 Uiso 1 1 calc R U . . .
C17 C 0.86031(15) 0.98418(16) 0.13012(10) 0.0495(5) Uani 1 1 d . . . . .
H17 H 0.8658 0.9981 0.1726 0.059 Uiso 1 1 calc R U . . .
C18 C 0.75078(15) 0.97878(13) 0.11386(8) 0.0411(4) Uani 1 1 d . . . . .
C19 C 0.69078(15) 1.06620(13) 0.11939(9) 0.0434(4) Uani 1 1 d . . . . .
H19A H 0.7213 1.1053 0.1493 0.052 Uiso 1 1 calc R U . . .
H19B H 0.6925 1.0990 0.0818 0.052 Uiso 1 1 calc R U . . .
C20 C 0.23699(19) 1.0046(2) 0.05037(12) 0.0716(7) Uani 1 1 d . . . . .
H20A H 0.2321 1.0064 0.0929 0.107 Uiso 1 1 calc R U . . .
H20B H 0.1707 1.0008 0.0335 0.107 Uiso 1 1 calc R U . . .
H20C H 0.2697 1.0595 0.0365 0.107 Uiso 1 1 calc R U . . .
C21 C 0.5697(2) 0.72341(18) -0.03217(12) 0.0738(8) Uani 1 1 d . . . . .
H21A H 0.5164 0.6864 -0.0161 0.111 Uiso 1 1 calc R U . . .
H21B H 0.6214 0.6841 -0.0479 0.111 Uiso 1 1 calc R U . . .
H21C H 0.5437 0.7618 -0.0633 0.111 Uiso 1 1 calc R U . . .
C22 C 0.91585(18) 1.05968(18) 0.09485(12) 0.0620(6) Uani 1 1 d . . . . .
H22A H 0.9290 1.0371 0.0550 0.074 Uiso 1 1 calc R U . . .
H22B H 0.8721 1.1129 0.0914 0.074 Uiso 1 1 calc R U . . .
C23 C 1.0119(2) 1.0889(3) 0.12187(17) 0.1038(13) Uani 1 1 d . . . . .
H23A H 0.9986 1.1212 0.1582 0.156 Uiso 1 1 calc R U . . .
H23B H 1.0470 1.1287 0.0949 0.156 Uiso 1 1 calc R U . . .
H23C H 1.0525 1.0357 0.1301 0.156 Uiso 1 1 calc R U . . .
N1 N 0.58526(12) 1.04788(10) 0.13580(7) 0.0403(4) Uani 1 1 d . . . . .
O1 O 0.44922(12) 1.04285(12) 0.21112(7) 0.0586(4) Uani 1 1 d . . . . .
O2 O 0.60354(13) 1.13391(10) 0.22933(7) 0.0573(4) Uani 1 1 d . . . . .
O3 O 0.29377(12) 0.92661(13) 0.03297(8) 0.0659(5) Uani 1 1 d . . . . .
O4 O 0.61097(13) 0.77963(11) 0.01354(8) 0.0633(5) Uani 1 1 d . . . . .
O5 O 0.91119(11) 0.89969(12) 0.11863(8) 0.0613(4) Uani 1 1 d . . . . .
S1 S 0.55633(4) 1.05222(3) 0.20741(2) 0.04369(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.383(3) . ?
C1 C6 1.389(3) . ?
C1 S1 1.759(2) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(4) . ?
C4 C7 1.511(3) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.388(3) . ?
C8 C13 1.399(3) . ?
C8 N1 1.434(2) . ?
C9 C10 1.384(3) . ?
C9 H9 0.9300 . ?
C10 O3 1.366(3) . ?
C10 C11 1.387(3) . ?
C11 C12 1.376(3) . ?
C11 H11 0.9300 . ?
C12 O4 1.369(3) . ?
C12 C13 1.410(3) . ?
C13 C14 1.484(3) . ?
C14 C18 1.333(3) . ?
C14 C15 1.509(3) . ?
C15 C16 1.515(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 O5 1.422(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O5 1.425(3) . ?
C17 C18 1.502(3) . ?
C17 C22 1.542(3) . ?
C17 H17 0.9800 . ?
C18 C19 1.504(3) . ?
C19 N1 1.474(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O3 1.416(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O4 1.423(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.475(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
N1 S1 1.6578(17) . ?
O1 S1 1.4317(17) . ?
O2 S1 1.4299(16) . ?

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
C2 C1 C6 120.4(2) . . ?
C2 C1 S1 119.85(15) . . ?
C6 C1 S1 119.73(17) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 C7 121.5(2) . . ?
C3 C4 C7 120.2(2) . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 123.41(18) . . ?
C9 C8 N1 118.02(17) . . ?
C13 C8 N1 118.50(17) . . ?
C10 C9 C8 118.22(19) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
O3 C10 C9 123.7(2) . . ?
O3 C10 C11 115.87(19) . . ?
C9 C10 C11 120.4(2) . . ?
C12 C11 C10 120.43(19) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
O4 C12 C11 122.94(19) . . ?
O4 C12 C13 115.71(18) . . ?
C11 C12 C13 121.32(19) . . ?
C8 C13 C12 116.08(18) . . ?
C8 C13 C14 119.04(17) . . ?
C12 C13 C14 124.85(18) . . ?
C18 C14 C13 118.50(17) . . ?
C18 C14 C15 119.64(19) . . ?
C13 C14 C15 121.65(17) . . ?
C14 C15 C16 109.16(18) . . ?
C14 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
O5 C16 C15 110.17(19) . . ?
O5 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
O5 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
O5 C17 C18 111.73(18) . . ?
O5 C17 C22 107.00(18) . . ?
C18 C17 C22 112.03(18) . . ?
O5 C17 H17 108.7 . . ?
C18 C17 H17 108.7 . . ?
C22 C17 H17 108.7 . . ?
C14 C18 C17 123.75(18) . . ?
C14 C18 C19 119.58(18) . . ?
C17 C18 C19 116.67(17) . . ?
N1 C19 C18 111.85(15) . . ?
N1 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
N1 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C17 114.0(2) . . ?
C23 C22 H22A 108.8 . . ?
C17 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C17 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 N1 C19 113.39(15) . . ?
C8 N1 S1 118.45(13) . . ?
C19 N1 S1 117.20(13) . . ?
C10 O3 C20 117.33(19) . . ?
C12 O4 C21 118.03(19) . . ?
C16 O5 C17 111.64(17) . . ?
O2 S1 O1 119.64(10) . . ?
O2 S1 N1 105.37(9) . . ?
O1 S1 N1 106.46(9) . . ?
O2 S1 C1 108.11(10) . . ?
O1 S1 C1 108.31(10) . . ?
N1 S1 C1 108.49(9) . . ?

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
C6 C1 C2 C3 -1.4(3) . . . . ?
S1 C1 C2 C3 178.33(16) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C2 C3 C4 C7 -179.3(2) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C7 C4 C5 C6 178.7(2) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
S1 C1 C6 C5 -178.95(19) . . . . ?
C13 C8 C9 C10 1.1(3) . . . . ?
N1 C8 C9 C10 177.96(18) . . . . ?
C8 C9 C10 O3 179.9(2) . . . . ?
C8 C9 C10 C11 -2.4(3) . . . . ?
O3 C10 C11 C12 178.4(2) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 O4 -175.4(2) . . . . ?
C10 C11 C12 C13 2.6(3) . . . . ?
C9 C8 C13 C12 1.9(3) . . . . ?
N1 C8 C13 C12 -174.94(17) . . . . ?
C9 C8 C13 C14 -179.88(18) . . . . ?
N1 C8 C13 C14 3.3(3) . . . . ?
O4 C12 C13 C8 174.41(18) . . . . ?
C11 C12 C13 C8 -3.7(3) . . . . ?
O4 C12 C13 C14 -3.7(3) . . . . ?
C11 C12 C13 C14 178.12(19) . . . . ?
C8 C13 C14 C18 -22.4(3) . . . . ?
C12 C13 C14 C18 155.69(19) . . . . ?
C8 C13 C14 C15 152.34(19) . . . . ?
C12 C13 C14 C15 -29.6(3) . . . . ?
C18 C14 C15 C16 14.9(3) . . . . ?
C13 C14 C15 C16 -159.77(19) . . . . ?
C14 C15 C16 O5 -52.1(3) . . . . ?
C13 C14 C18 C17 -176.97(18) . . . . ?
C15 C14 C18 C17 8.2(3) . . . . ?
C13 C14 C18 C19 3.4(3) . . . . ?
C15 C14 C18 C19 -171.42(18) . . . . ?
O5 C17 C18 C14 5.1(3) . . . . ?
C22 C17 C18 C14 125.2(2) . . . . ?
O5 C17 C18 C19 -175.25(17) . . . . ?
C22 C17 C18 C19 -55.2(2) . . . . ?
C14 C18 C19 N1 31.8(3) . . . . ?
C17 C18 C19 N1 -147.88(17) . . . . ?
O5 C17 C22 C23 -76.3(3) . . . . ?
C18 C17 C22 C23 160.9(3) . . . . ?
C9 C8 N1 C19 -144.45(18) . . . . ?
C13 C8 N1 C19 32.5(2) . . . . ?
C9 C8 N1 S1 72.3(2) . . . . ?
C13 C8 N1 S1 -110.67(17) . . . . ?
C18 C19 N1 C8 -49.2(2) . . . . ?
C18 C19 N1 S1 94.52(17) . . . . ?
C9 C10 O3 C20 5.2(3) . . . . ?
C11 C10 O3 C20 -172.5(2) . . . . ?
C11 C12 O4 C21 6.3(3) . . . . ?
C13 C12 O4 C21 -171.8(2) . . . . ?
C15 C16 O5 C17 68.9(2) . . . . ?
C18 C17 O5 C16 -43.3(2) . . . . ?
C22 C17 O5 C16 -166.31(19) . . . . ?
C8 N1 S1 O2 -172.74(14) . . . . ?
C19 N1 S1 O2 45.44(15) . . . . ?
C8 N1 S1 O1 -44.71(16) . . . . ?
C19 N1 S1 O1 173.47(13) . . . . ?
C8 N1 S1 C1 71.67(16) . . . . ?
C19 N1 S1 C1 -70.15(15) . . . . ?
C2 C1 S1 O2 -19.4(2) . . . . ?
C6 C1 S1 O2 160.27(18) . . . . ?
C2 C1 S1 O1 -150.47(16) . . . . ?
C6 C1 S1 O1 29.2(2) . . . . ?
C2 C1 S1 N1 94.36(17) . . . . ?
C6 C1 S1 N1 -85.9(2) . . . . ?

_refine_diff_density_max         0.521
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.062

