# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_cd214397
_database_code_depnum_ccdc_archive 'CCDC 1034373'
_audit_update_record             
;
2014-11-16 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        cd214397
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H23 N O6 S2'
_chemical_formula_weight         437.51

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   9.1418(9)
_cell_length_b                   9.3880(10)
_cell_length_c                   12.6939(13)
_cell_angle_alpha                90
_cell_angle_beta                 110.690(2)
_cell_angle_gamma                90
_cell_volume                     1019.17(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1880
_cell_measurement_theta_min      4.786
_cell_measurement_theta_max      46.455

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    0.299
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6226
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.715
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.928
_reflns_number_total             3694
_reflns_number_gt                3306
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_max     0.833
_reflns_Friedel_fraction_full    0.847

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²] 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_abs_structure_details 
; 
 Flack x determined using 1245 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.09(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3694
_refine_ls_number_parameters     266
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0974
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.09432(10) 0.63250(11) 0.73667(8) 0.0406(3) Uani 1 1 d . . . . .
S2 S 0.82267(12) 0.82511(11) 0.69937(8) 0.0423(3) Uani 1 1 d . . . . .
N1 N 0.4202(4) 0.0581(3) 0.8710(3) 0.0390(8) Uani 1 1 d . . . . .
O1 O 1.0832(3) 0.4643(3) 0.9375(2) 0.0469(7) Uani 1 1 d . . . . .
O2 O 0.8697(3) 0.3367(3) 0.90477(19) 0.0339(5) Uani 1 1 d . . . . .
O3 O 1.2048(3) 0.6112(4) 0.5439(2) 0.0582(8) Uani 1 1 d . . . . .
O4 O 1.0295(3) 0.7603(3) 0.4293(2) 0.0435(7) Uani 1 1 d . . . . .
O5 O 0.8199(3) 0.5461(3) 0.4791(3) 0.0568(8) Uani 1 1 d . . . . .
O6 O 0.6157(3) 0.6554(4) 0.4991(2) 0.0541(8) Uani 1 1 d . . . . .
C1 C 1.0346(4) 0.7475(4) 0.6130(3) 0.0355(8) Uani 1 1 d . . . . .
H1 H 1.0835 0.8404 0.6380 0.043 Uiso 1 1 calc R U . . .
C2 C 0.8591(4) 0.7710(4) 0.5743(3) 0.0368(8) Uani 1 1 d . . . . .
H2 H 0.8332 0.8515 0.5218 0.044 Uiso 1 1 calc R U . . .
C3 C 0.9414(4) 0.6897(4) 0.7922(3) 0.0358(8) Uani 1 1 d . . . . .
H3 H 0.9940 0.7338 0.8659 0.043 Uiso 1 1 calc R U . . .
C4 C 0.8503(4) 0.5629(4) 0.8093(3) 0.0306(8) Uani 1 1 d . . . . .
C5 C 0.9442(4) 0.4569(4) 0.8869(3) 0.0333(8) Uani 1 1 d . . . . .
C6 C 0.7099(4) 0.3191(4) 0.8578(3) 0.0296(7) Uani 1 1 d . . . . .
C7 C 0.6186(4) 0.4238(4) 0.7861(3) 0.0318(8) Uani 1 1 d . . . . .
C8 C 0.6949(4) 0.5457(4) 0.7629(3) 0.0334(8) Uani 1 1 d . . . . .
H8 H 0.6354 0.6152 0.7143 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6493(4) 0.1975(4) 0.8854(3) 0.0338(8) Uani 1 1 d . . . . .
H9 H 0.7152 0.1294 0.9316 0.041 Uiso 1 1 calc R U . . .
C10 C 0.4853(4) 0.1761(4) 0.8431(3) 0.0317(8) Uani 1 1 d . . . . .
C11 C 0.3923(4) 0.2830(4) 0.7728(3) 0.0366(9) Uani 1 1 d . . . . .
H11 H 0.2842 0.2724 0.7449 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4563(4) 0.4008(4) 0.7448(3) 0.0366(8) Uani 1 1 d . . . . .
H12 H 0.3911 0.4681 0.6972 0.044 Uiso 1 1 calc R U . . .
C13 C 1.0992(4) 0.6936(4) 0.5263(3) 0.0357(8) Uani 1 1 d . . . . .
C14 C 1.1005(6) 0.7415(5) 0.3463(3) 0.0552(11) Uani 1 1 d . . . . .
H14A H 1.2055 0.7775 0.3748 0.083 Uiso 1 1 calc R U . . .
H14B H 1.0414 0.7925 0.2792 0.083 Uiso 1 1 calc R U . . .
H14C H 1.1022 0.6421 0.3293 0.083 Uiso 1 1 calc R U . . .
C15 C 0.7655(4) 0.6436(4) 0.5137(3) 0.0365(8) Uani 1 1 d . . . . .
C16 C 0.5155(5) 0.5413(7) 0.4397(4) 0.0724(15) Uani 1 1 d . . . . .
H16A H 0.5171 0.5353 0.3646 0.109 Uiso 1 1 calc R U . . .
H16B H 0.4106 0.5592 0.4365 0.109 Uiso 1 1 calc R U . . .
H16C H 0.5519 0.4531 0.4784 0.109 Uiso 1 1 calc R U . . .
C17 C 0.2525(4) 0.0301(4) 0.8263(3) 0.0417(9) Uani 1 1 d . . . . .
H17A H 0.2355 -0.0720 0.8186 0.050 Uiso 1 1 calc R U . . .
H17B H 0.2081 0.0720 0.7519 0.050 Uiso 1 1 calc R U . . .
C18 C 0.1689(5) 0.0884(6) 0.8994(4) 0.0562(13) Uani 1 1 d . . . . .
H18A H 0.2166 0.0521 0.9745 0.084 Uiso 1 1 calc R U . . .
H18B H 0.0611 0.0600 0.8698 0.084 Uiso 1 1 calc R U . . .
H18C H 0.1755 0.1905 0.9008 0.084 Uiso 1 1 calc R U . . .
C19 C 0.5138(5) -0.0533(5) 0.9437(3) 0.0426(9) Uani 1 1 d . . . . .
H19A H 0.4544 -0.0963 0.9853 0.051 Uiso 1 1 calc R U . . .
H19B H 0.6071 -0.0112 0.9976 0.051 Uiso 1 1 calc R U . . .
C20 C 0.5603(7) -0.1662(6) 0.8789(4) 0.0792(16) Uani 1 1 d . . . . .
H20A H 0.4697 -0.1985 0.8182 0.119 Uiso 1 1 calc R U . . .
H20B H 0.6063 -0.2447 0.9279 0.119 Uiso 1 1 calc R U . . .
H20C H 0.6350 -0.1280 0.8490 0.119 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.823(4) . ?
S1 C3 1.853(4) . ?
S2 C2 1.806(4) . ?
S2 C3 1.811(4) . ?
N1 C10 1.363(5) . ?
N1 C19 1.456(5) . ?
N1 C17 1.459(5) . ?
O1 C5 1.206(4) . ?
O2 C5 1.378(4) . ?
O2 C6 1.378(4) . ?
O3 C13 1.195(5) . ?
O4 C13 1.327(4) . ?
O4 C14 1.430(5) . ?
O5 C15 1.196(5) . ?
O6 C15 1.320(4) . ?
O6 C16 1.438(6) . ?
C1 C13 1.508(5) . ?
C1 C2 1.518(5) . ?
C1 H1 0.9800 . ?
C2 C15 1.513(5) . ?
C2 H2 0.9800 . ?
C3 C4 1.512(5) . ?
C3 H3 0.9800 . ?
C4 C8 1.342(5) . ?
C4 C5 1.449(5) . ?
C6 C9 1.368(5) . ?
C6 C7 1.398(5) . ?
C7 C12 1.405(5) . ?
C7 C8 1.424(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.417(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.411(5) . ?
C11 C12 1.356(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.499(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.493(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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 S1 C3 96.83(17) . . ?
C2 S2 C3 96.89(17) . . ?
C10 N1 C19 122.4(3) . . ?
C10 N1 C17 122.8(3) . . ?
C19 N1 C17 114.7(3) . . ?
C5 O2 C6 122.5(3) . . ?
C13 O4 C14 115.6(3) . . ?
C15 O6 C16 116.7(4) . . ?
C13 C1 C2 117.0(3) . . ?
C13 C1 S1 110.7(3) . . ?
C2 C1 S1 109.0(2) . . ?
C13 C1 H1 106.5 . . ?
C2 C1 H1 106.5 . . ?
S1 C1 H1 106.5 . . ?
C15 C2 C1 113.1(3) . . ?
C15 C2 S2 115.0(3) . . ?
C1 C2 S2 105.0(2) . . ?
C15 C2 H2 107.8 . . ?
C1 C2 H2 107.8 . . ?
S2 C2 H2 107.8 . . ?
C4 C3 S2 114.4(2) . . ?
C4 C3 S1 110.8(3) . . ?
S2 C3 S1 108.39(18) . . ?
C4 C3 H3 107.7 . . ?
S2 C3 H3 107.7 . . ?
S1 C3 H3 107.7 . . ?
C8 C4 C5 119.8(3) . . ?
C8 C4 C3 125.7(3) . . ?
C5 C4 C3 114.5(3) . . ?
O1 C5 O2 116.7(3) . . ?
O1 C5 C4 125.6(3) . . ?
O2 C5 C4 117.8(3) . . ?
C9 C6 O2 116.9(3) . . ?
C9 C6 C7 123.4(3) . . ?
O2 C6 C7 119.7(3) . . ?
C6 C7 C12 116.4(3) . . ?
C6 C7 C8 118.5(3) . . ?
C12 C7 C8 125.2(3) . . ?
C4 C8 C7 121.7(3) . . ?
C4 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C6 C9 C10 119.4(3) . . ?
C6 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N1 C10 C11 121.4(3) . . ?
N1 C10 C9 121.1(3) . . ?
C11 C10 C9 117.4(3) . . ?
C12 C11 C10 121.7(3) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C7 121.6(3) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
O3 C13 O4 124.8(4) . . ?
O3 C13 C1 125.4(3) . . ?
O4 C13 C1 109.6(3) . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 O6 123.9(4) . . ?
O5 C15 C2 123.9(3) . . ?
O6 C15 C2 112.2(3) . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 112.9(3) . . ?
N1 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
N1 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 112.3(3) . . ?
N1 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N1 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C3 S1 C1 C13 -160.4(2) . . . . ?
C3 S1 C1 C2 -30.3(3) . . . . ?
C13 C1 C2 C15 50.8(4) . . . . ?
S1 C1 C2 C15 -75.7(3) . . . . ?
C13 C1 C2 S2 176.9(3) . . . . ?
S1 C1 C2 S2 50.4(3) . . . . ?
C3 S2 C2 C15 78.9(3) . . . . ?
C3 S2 C2 C1 -46.1(3) . . . . ?
C2 S2 C3 C4 -98.8(3) . . . . ?
C2 S2 C3 S1 25.3(2) . . . . ?
C1 S1 C3 C4 125.2(3) . . . . ?
C1 S1 C3 S2 -1.0(2) . . . . ?
S2 C3 C4 C8 -0.3(5) . . . . ?
S1 C3 C4 C8 -123.2(3) . . . . ?
S2 C3 C4 C5 -177.8(2) . . . . ?
S1 C3 C4 C5 59.4(3) . . . . ?
C6 O2 C5 O1 175.8(3) . . . . ?
C6 O2 C5 C4 -4.3(5) . . . . ?
C8 C4 C5 O1 -176.3(3) . . . . ?
C3 C4 C5 O1 1.3(5) . . . . ?
C8 C4 C5 O2 3.8(5) . . . . ?
C3 C4 C5 O2 -178.6(3) . . . . ?
C5 O2 C6 C9 -177.6(3) . . . . ?
C5 O2 C6 C7 2.1(5) . . . . ?
C9 C6 C7 C12 1.9(5) . . . . ?
O2 C6 C7 C12 -177.7(3) . . . . ?
C9 C6 C7 C8 -179.6(3) . . . . ?
O2 C6 C7 C8 0.7(5) . . . . ?
C5 C4 C8 C7 -1.2(5) . . . . ?
C3 C4 C8 C7 -178.5(3) . . . . ?
C6 C7 C8 C4 -1.1(5) . . . . ?
C12 C7 C8 C4 177.1(3) . . . . ?
O2 C6 C9 C10 177.6(3) . . . . ?
C7 C6 C9 C10 -2.0(5) . . . . ?
C19 N1 C10 C11 -179.7(4) . . . . ?
C17 N1 C10 C11 3.2(5) . . . . ?
C19 N1 C10 C9 -1.0(5) . . . . ?
C17 N1 C10 C9 -178.0(3) . . . . ?
C6 C9 C10 N1 -178.3(3) . . . . ?
C6 C9 C10 C11 0.5(5) . . . . ?
N1 C10 C11 C12 179.9(3) . . . . ?
C9 C10 C11 C12 1.1(5) . . . . ?
C10 C11 C12 C7 -1.2(6) . . . . ?
C6 C7 C12 C11 -0.3(5) . . . . ?
C8 C7 C12 C11 -178.6(3) . . . . ?
C14 O4 C13 O3 -7.3(6) . . . . ?
C14 O4 C13 C1 167.8(3) . . . . ?
C2 C1 C13 O3 -143.3(4) . . . . ?
S1 C1 C13 O3 -17.7(5) . . . . ?
C2 C1 C13 O4 41.7(4) . . . . ?
S1 C1 C13 O4 167.3(2) . . . . ?
C16 O6 C15 O5 1.3(6) . . . . ?
C16 O6 C15 C2 178.6(4) . . . . ?
C1 C2 C15 O5 -14.3(5) . . . . ?
S2 C2 C15 O5 -134.9(4) . . . . ?
C1 C2 C15 O6 168.4(3) . . . . ?
S2 C2 C15 O6 47.8(4) . . . . ?
C10 N1 C17 C18 -91.3(4) . . . . ?
C19 N1 C17 C18 91.4(4) . . . . ?
C10 N1 C19 C20 -89.7(5) . . . . ?
C17 N1 C19 C20 87.6(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C20 H20C S2 0.96 3.01 3.849(6) 147.0 1_545
C9 H9 O1 0.93 2.53 3.455(4) 173.9 2_747
C2 H2 O3 0.98 2.56 3.489(5) 158.2 2_756
C20 H20C S2 0.96 3.01 3.849(6) 147.0 1_545
C9 H9 O1 0.93 2.53 3.455(4) 173.9 2_747
C2 H2 O3 0.98 2.56 3.489(5) 158.2 2_756
C2 H2 O3 0.98 2.56 3.489(5) 158.2 2_756
C9 H9 O1 0.93 2.53 3.455(4) 173.9 2_747
C20 H20C S2 0.96 3.01 3.849(6) 147.0 1_545
C2 H2 O3 0.98 2.56 3.489(5) 158.2 2_756
C9 H9 O1 0.93 2.53 3.455(4) 173.9 2_747
C20 H20C S2 0.96 3.01 3.849(6) 147.0 1_545

_refine_diff_density_max         0.259
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.044

_shelxl_version_number           2013-4



_chemical_compound_source        synthesis
