# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1561884'
_audit_update_record             
;
2017-07-13 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H26 N2 O4 S2'
_chemical_formula_weight         482.60

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           tetragonal
_symmetry_space_group_name_H-M   'P 4/n'

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

_cell_length_a                   21.6271(8)
_cell_length_b                   21.6271(8)
_cell_length_c                   10.6708(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4991.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    4180
_cell_measurement_theta_min      3.8490
_cell_measurement_theta_max      28.1700

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9432
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17154
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.10
_reflns_number_total             4443
_reflns_number_gt                3243
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2013)'

_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)+(0.0948P)²+1.8717P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4443
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1726
_refine_ls_wR_factor_gt          0.1534
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6124(2) 0.76153(18) 0.5167(4) 0.0931(13) Uani 1 1 d . . .
H1A H 0.6001 0.7586 0.6029 0.140 Uiso 1 1 calc R . .
H1B H 0.5913 0.7955 0.4777 0.140 Uiso 1 1 calc R . .
H1C H 0.6562 0.7682 0.5121 0.140 Uiso 1 1 calc R . .
C2 C 0.59617(16) 0.70210(14) 0.4493(3) 0.0600(8) Uani 1 1 d . . .
C3 C 0.60971(17) 0.69485(15) 0.3232(4) 0.0675(9) Uani 1 1 d . . .
H3 H 0.6292 0.7269 0.2806 0.081 Uiso 1 1 calc R . .
C4 C 0.59516(16) 0.64171(15) 0.2598(3) 0.0588(8) Uani 1 1 d . . .
H4 H 0.6045 0.6378 0.1751 0.071 Uiso 1 1 calc R . .
C5 C 0.56650(12) 0.59402(12) 0.3230(3) 0.0425(6) Uani 1 1 d . . .
C6 C 0.55207(13) 0.59962(13) 0.4489(3) 0.0489(7) Uani 1 1 d . . .
H6 H 0.5327 0.5675 0.4916 0.059 Uiso 1 1 calc R . .
C7 C 0.56722(15) 0.65416(15) 0.5099(3) 0.0575(8) Uani 1 1 d . . .
H7 H 0.5575 0.6584 0.5944 0.069 Uiso 1 1 calc R . .
C8 C 0.61484(13) 0.48137(13) 0.0584(2) 0.0456(7) Uani 1 1 d . . .
H8A H 0.5753 0.4747 0.0176 0.055 Uiso 1 1 calc R . .
H8B H 0.6396 0.4445 0.0461 0.055 Uiso 1 1 calc R . .
C9 C 0.64701(13) 0.53555(13) -0.0036(2) 0.0463(7) Uani 1 1 d . . .
C10 C 0.62282(16) 0.56182(17) -0.1091(3) 0.0654(9) Uani 1 1 d . . .
H10 H 0.5855 0.5473 -0.1410 0.079 Uiso 1 1 calc R . .
C11 C 0.6533(2) 0.6100(2) -0.1694(4) 0.0857(12) Uani 1 1 d . . .
H11 H 0.6359 0.6276 -0.2406 0.103 Uiso 1 1 calc R . .
C12 C 0.70775(19) 0.63140(18) -0.1256(3) 0.0751(10) Uani 1 1 d . . .
H12 H 0.7282 0.6632 -0.1672 0.090 Uiso 1 1 calc R . .
C13 C 0.73258(18) 0.60623(19) -0.0201(4) 0.0813(12) Uani 1 1 d . . .
H13 H 0.7698 0.6212 0.0111 0.098 Uiso 1 1 calc R . .
C14 C 0.70266(16) 0.55847(18) 0.0408(3) 0.0710(10) Uani 1 1 d . . .
H14 H 0.7201 0.5414 0.1125 0.085 Uiso 1 1 calc R . .
C15 C 0.63819(11) 0.45198(12) 0.2850(2) 0.0373(6) Uani 1 1 d . . .
C16 C 0.60644(12) 0.39035(12) 0.3248(3) 0.0434(6) Uani 1 1 d . . .
H16 H 0.5621 0.3980 0.3350 0.052 Uiso 1 1 calc R . .
C17 C 0.61460(14) 0.33584(13) 0.2411(3) 0.0496(7) Uani 1 1 d . . .
C18 C 0.57028(18) 0.31733(13) 0.1439(3) 0.0671(10) Uani 1 1 d . . .
H18 H 0.5319 0.3347 0.1262 0.080 Uiso 1 1 calc R . .
C19 C 0.6013(3) 0.26395(18) 0.0800(4) 0.0999(16) Uani 1 1 d . . .
H19 H 0.5840 0.2446 0.0103 0.120 Uiso 1 1 calc R . .
C20 C 0.6541(3) 0.24610(17) 0.1280(4) 0.0865(13) Uani 1 1 d . . .
H20 H 0.6765 0.2126 0.0975 0.104 Uiso 1 1 calc R . .
C21 C 0.66320(13) 0.43740(12) 0.4838(3) 0.0455(7) Uani 1 1 d . . .
C22 C 0.64798(16) 0.45348(15) 0.6169(3) 0.0605(8) Uani 1 1 d . . .
H22A H 0.6652 0.4932 0.6370 0.091 Uiso 1 1 calc R . .
H22B H 0.6651 0.4227 0.6718 0.091 Uiso 1 1 calc R . .
H22C H 0.6039 0.4548 0.6272 0.091 Uiso 1 1 calc R . .
C23 C 0.73154(14) 0.43016(14) 0.4547(3) 0.0525(7) Uani 1 1 d . . .
H23A H 0.7546 0.4632 0.4947 0.063 Uiso 1 1 calc R . .
H23B H 0.7463 0.3911 0.4880 0.063 Uiso 1 1 calc R . .
C24 C 0.74230(12) 0.43208(12) 0.3152(3) 0.0453(7) Uani 1 1 d . . .
C25 C 0.80746(14) 0.42105(17) 0.2707(3) 0.0646(9) Uani 1 1 d . . .
H25A H 0.8181 0.3784 0.2830 0.097 Uiso 1 1 calc R . .
H25B H 0.8354 0.4467 0.3175 0.097 Uiso 1 1 calc R . .
H25C H 0.8104 0.4311 0.1832 0.097 Uiso 1 1 calc R . .
N1 N 0.60423(10) 0.49028(10) 0.1955(2) 0.0411(5) Uani 1 1 d . . .
N2 N 0.69971(10) 0.44120(10) 0.2352(2) 0.0406(5) Uani 1 1 d . . .
O1 O 0.51450(9) 0.55043(10) 0.1250(2) 0.0606(6) Uani 1 1 d . . .
O2 O 0.50512(8) 0.49119(9) 0.3216(2) 0.0573(6) Uani 1 1 d . . .
O3 O 0.63929(8) 0.48348(8) 0.40171(16) 0.0402(4) Uani 1 1 d . . .
O4 O 0.63287(10) 0.38056(8) 0.44609(18) 0.0516(5) Uani 1 1 d . . .
S1 S 0.54172(3) 0.52819(3) 0.23884(6) 0.0433(2) Uani 1 1 d . . .
S2 S 0.67739(5) 0.28883(5) 0.24872(11) 0.0842(4) 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 1.514(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.373(5) . ?
C2 C3 1.386(5) . ?
C3 C4 1.371(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(4) . ?
C5 S1 1.767(3) . ?
C6 C7 1.387(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.493(3) . ?
C8 C9 1.515(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.365(4) . ?
C9 C14 1.385(4) . ?
C10 C11 1.391(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.349(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O3 1.420(3) . ?
C15 N2 1.451(3) . ?
C15 N1 1.462(3) . ?
C15 C16 1.559(4) . ?
C16 O4 1.430(3) . ?
C16 C17 1.489(4) . ?
C16 H16 0.9800 . ?
C17 C18 1.468(4) . ?
C17 S2 1.698(3) . ?
C18 C19 1.499(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.311(6) . ?
C19 H19 0.9300 . ?
C20 S2 1.663(4) . ?
C20 H20 0.9300 . ?
C21 O3 1.424(3) . ?
C21 O4 1.450(3) . ?
C21 C22 1.499(4) . ?
C21 C23 1.518(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.507(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N2 1.271(3) . ?
C24 C25 1.506(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N1 S1 1.647(2) . ?
O1 S1 1.433(2) . ?
O2 S1 1.430(2) . ?

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 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 117.9(3) . . ?
C7 C2 C1 121.6(3) . . ?
C3 C2 C1 120.5(3) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 S1 119.3(2) . . ?
C6 C5 S1 119.7(2) . . ?
C5 C6 C7 118.5(3) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C2 C7 C6 121.9(3) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
N1 C8 C9 113.5(2) . . ?
N1 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C14 117.8(3) . . ?
C10 C9 C8 120.4(3) . . ?
C14 C9 C8 121.8(3) . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
O3 C15 N2 112.5(2) . . ?
O3 C15 N1 108.03(19) . . ?
N2 C15 N1 108.2(2) . . ?
O3 C15 C16 100.3(2) . . ?
N2 C15 C16 111.5(2) . . ?
N1 C15 C16 116.2(2) . . ?
O4 C16 C17 112.2(2) . . ?
O4 C16 C15 101.4(2) . . ?
C17 C16 C15 117.5(2) . . ?
O4 C16 H16 108.4 . . ?
C17 C16 H16 108.4 . . ?
C15 C16 H16 108.4 . . ?
C18 C17 C16 124.2(3) . . ?
C18 C17 S2 113.1(2) . . ?
C16 C17 S2 122.7(2) . . ?
C17 C18 C19 103.9(3) . . ?
C17 C18 H18 128.1 . . ?
C19 C18 H18 128.1 . . ?
C20 C19 C18 116.0(4) . . ?
C20 C19 H19 122.0 . . ?
C18 C19 H19 122.0 . . ?
C19 C20 S2 113.8(3) . . ?
C19 C20 H20 123.1 . . ?
S2 C20 H20 123.1 . . ?
O3 C21 O4 105.0(2) . . ?
O3 C21 C22 109.9(2) . . ?
O4 C21 C22 111.1(2) . . ?
O3 C21 C23 107.5(2) . . ?
O4 C21 C23 107.2(2) . . ?
C22 C21 C23 115.6(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 110.4(2) . . ?
C24 C23 H23A 109.6 . . ?
C21 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C21 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
N2 C24 C25 119.4(3) . . ?
N2 C24 C23 123.7(2) . . ?
C25 C24 C23 116.9(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 N1 C8 119.3(2) . . ?
C15 N1 S1 120.74(17) . . ?
C8 N1 S1 117.73(17) . . ?
C24 N2 C15 116.4(2) . . ?
C15 O3 C21 102.12(18) . . ?
C16 O4 C21 107.83(19) . . ?
O2 S1 O1 118.92(13) . . ?
O2 S1 N1 110.42(12) . . ?
O1 S1 N1 105.45(12) . . ?
O2 S1 C5 107.75(13) . . ?
O1 S1 C5 106.56(13) . . ?
N1 S1 C5 107.15(12) . . ?
C20 S2 C17 93.1(2) . . ?

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
C7 C2 C3 C4 -0.2(5) . . . . ?
C1 C2 C3 C4 -179.6(3) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C3 C4 C5 S1 174.6(3) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
S1 C5 C6 C7 -174.3(2) . . . . ?
C3 C2 C7 C6 0.5(5) . . . . ?
C1 C2 C7 C6 179.9(3) . . . . ?
C5 C6 C7 C2 -0.4(4) . . . . ?
N1 C8 C9 C10 -128.6(3) . . . . ?
N1 C8 C9 C14 54.1(4) . . . . ?
C14 C9 C10 C11 -0.1(5) . . . . ?
C8 C9 C10 C11 -177.5(3) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C11 C12 C13 C14 0.9(7) . . . . ?
C12 C13 C14 C9 -0.3(6) . . . . ?
C10 C9 C14 C13 -0.1(6) . . . . ?
C8 C9 C14 C13 177.3(3) . . . . ?
O3 C15 C16 O4 -37.6(2) . . . . ?
N2 C15 C16 O4 81.7(2) . . . . ?
N1 C15 C16 O4 -153.7(2) . . . . ?
O3 C15 C16 C17 -160.2(2) . . . . ?
N2 C15 C16 C17 -40.9(3) . . . . ?
N1 C15 C16 C17 83.7(3) . . . . ?
O4 C16 C17 C18 147.7(3) . . . . ?
C15 C16 C17 C18 -95.4(3) . . . . ?
O4 C16 C17 S2 -32.8(3) . . . . ?
C15 C16 C17 S2 84.1(3) . . . . ?
C16 C17 C18 C19 175.6(3) . . . . ?
S2 C17 C18 C19 -3.9(4) . . . . ?
C17 C18 C19 C20 3.9(5) . . . . ?
C18 C19 C20 S2 -2.2(5) . . . . ?
O3 C21 C23 C24 -40.9(3) . . . . ?
O4 C21 C23 C24 71.5(3) . . . . ?
C22 C21 C23 C24 -164.0(2) . . . . ?
C21 C23 C24 N2 2.8(4) . . . . ?
C21 C23 C24 C25 -175.9(2) . . . . ?
O3 C15 N1 C8 157.7(2) . . . . ?
N2 C15 N1 C8 35.7(3) . . . . ?
C16 C15 N1 C8 -90.6(3) . . . . ?
O3 C15 N1 S1 -39.6(3) . . . . ?
N2 C15 N1 S1 -161.69(17) . . . . ?
C16 C15 N1 S1 72.0(3) . . . . ?
C9 C8 N1 C15 -111.9(3) . . . . ?
C9 C8 N1 S1 85.0(2) . . . . ?
C25 C24 N2 C15 -179.5(2) . . . . ?
C23 C24 N2 C15 1.9(4) . . . . ?
O3 C15 N2 C24 32.7(3) . . . . ?
N1 C15 N2 C24 152.0(2) . . . . ?
C16 C15 N2 C24 -79.0(3) . . . . ?
N2 C15 O3 C21 -70.5(2) . . . . ?
N1 C15 O3 C21 170.0(2) . . . . ?
C16 C15 O3 C21 48.0(2) . . . . ?
O4 C21 O3 C15 -41.1(2) . . . . ?
C22 C21 O3 C15 -160.7(2) . . . . ?
C23 C21 O3 C15 72.8(2) . . . . ?
C17 C16 O4 C21 139.3(2) . . . . ?
C15 C16 O4 C21 13.1(3) . . . . ?
O3 C21 O4 C16 15.9(3) . . . . ?
C22 C21 O4 C16 134.7(2) . . . . ?
C23 C21 O4 C16 -98.1(2) . . . . ?
C15 N1 S1 O2 -39.6(2) . . . . ?
C8 N1 S1 O2 123.3(2) . . . . ?
C15 N1 S1 O1 -169.31(19) . . . . ?
C8 N1 S1 O1 -6.4(2) . . . . ?
C15 N1 S1 C5 77.4(2) . . . . ?
C8 N1 S1 C5 -119.6(2) . . . . ?
C4 C5 S1 O2 -170.7(2) . . . . ?
C6 C5 S1 O2 3.5(3) . . . . ?
C4 C5 S1 O1 -42.0(3) . . . . ?
C6 C5 S1 O1 132.2(2) . . . . ?
C4 C5 S1 N1 70.5(3) . . . . ?
C6 C5 S1 N1 -115.3(2) . . . . ?
C19 C20 S2 C17 -0.3(4) . . . . ?
C18 C17 S2 C20 2.7(3) . . . . ?
C16 C17 S2 C20 -176.9(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         0.546
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1819934'
_audit_update_record             
;
2018-01-28 deposited with the CCDC.
2018-03-16 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 H28 N2 O4 S'
_chemical_formula_weight         476.57

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   'P 21/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                   13.6905(7)
_cell_length_b                   9.2278(3)
_cell_length_c                   20.5114(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.721(5)
_cell_angle_gamma                90.00
_cell_volume                     2481.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3737
_cell_measurement_theta_min      3.6940
_cell_measurement_theta_max      27.3970

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9613
_exptl_absorpt_correction_T_max  0.9676
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13628
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.12
_reflns_number_total             4419
_reflns_number_gt                3194
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'

_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)+(0.1243P)²+1.4373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4419
_refine_ls_number_parameters     335
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.2218
_refine_ls_wR_factor_gt          0.1981
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1302(3) -0.3057(4) 0.1713(3) 0.0837(12) Uani 1 1 d . . .
H1 H -0.1272 -0.4031 0.1603 0.100 Uiso 1 1 calc R . .
C2 C -0.1028(3) -0.2008(4) 0.13191(19) 0.0628(9) Uani 1 1 d . . .
H2 H -0.0807 -0.2282 0.0949 0.075 Uiso 1 1 calc R . .
C3 C -0.1079(2) -0.0557(3) 0.14675(15) 0.0494(7) Uani 1 1 d . . .
C30 C -0.0072(7) 0.4993(5) 0.3709(3) 0.170(8) Uani 0.433(6) 1 d PG A 1
H30 H -0.0198 0.5913 0.3852 0.204 Uiso 0.433(6) 1 calc PR A 1
C29 C 0.0238(6) 0.4831(3) 0.3125(3) 0.109(4) Uani 0.433(6) 1 d PG A 1
H29 H 0.0319 0.5643 0.2877 0.131 Uiso 0.433(6) 1 calc PR A 1
C15 C 0.0425(2) 0.3456(3) 0.29112(14) 0.0591(8) Uani 1 1 d GD . .
C32 C 0.0303(7) 0.2244(3) 0.3282(3) 0.113(5) Uani 0.433(6) 1 d PG A 1
H32 H 0.0428 0.1324 0.3139 0.135 Uiso 0.433(6) 1 calc PR A 1
C31 C -0.0007(7) 0.2406(5) 0.3867(3) 0.155(8) Uani 0.433(6) 1 d PG A 1
H31 H -0.0089 0.1594 0.4115 0.186 Uiso 0.433(6) 1 calc PR A 1
C18 C -0.0194(6) 0.3781(7) 0.4080(2) 0.150(3) Uani 1 1 d GD . .
H18 H -0.0401 0.3889 0.4471 0.180 Uiso 1 1 calc R A 1
C5 C -0.1397(3) -0.0185(4) 0.2030(2) 0.0738(11) Uani 1 1 d . . .
H5 H -0.1436 0.0788 0.2137 0.089 Uiso 1 1 calc R . .
C6 C -0.1657(4) -0.1224(5) 0.2430(3) 0.0962(16) Uani 1 1 d . . .
H6 H -0.1858 -0.0955 0.2810 0.115 Uiso 1 1 calc R . .
C7 C -0.0820(2) 0.0578(3) 0.10158(14) 0.0476(7) Uani 1 1 d . A .
H7 H -0.0373 0.0173 0.0765 0.057 Uiso 1 1 calc R . .
C8 C -0.0372(2) 0.1954(3) 0.13758(14) 0.0471(7) Uani 1 1 d . A .
C9 C -0.2775(4) 0.2951(6) 0.0869(3) 0.1034(17) Uani 1 1 d . . .
H9A H -0.3358 0.2625 0.0515 0.155 Uiso 1 1 calc R . .
H9B H -0.2834 0.3972 0.0940 0.155 Uiso 1 1 calc R . .
H9C H -0.2741 0.2440 0.1283 0.155 Uiso 1 1 calc R . .
C10 C -0.1814(3) 0.2659(4) 0.06639(19) 0.0689(10) Uani 1 1 d . A .
C11 C -0.1846(3) 0.3493(5) 0.0018(2) 0.0848(13) Uani 1 1 d . . .
H11A H -0.2468 0.3221 -0.0327 0.102 Uiso 1 1 calc R . .
H11B H -0.1901 0.4515 0.0111 0.102 Uiso 1 1 calc R . .
C12 C -0.0976(3) 0.3310(4) -0.02831(16) 0.0607(9) Uani 1 1 d . . .
C13 C -0.1052(3) 0.4204(5) -0.0901(2) 0.0847(13) Uani 1 1 d . . .
H13A H -0.1231 0.5181 -0.0821 0.127 Uiso 1 1 calc R . .
H13B H -0.1567 0.3807 -0.1280 0.127 Uiso 1 1 calc R . .
H13C H -0.0408 0.4201 -0.1000 0.127 Uiso 1 1 calc R . .
C14 C 0.0792(3) 0.3399(4) 0.22937(19) 0.0681(10) Uani 1 1 d . A .
H14A H 0.0490 0.4196 0.1995 0.082 Uiso 1 1 calc R . .
H14B H 0.1526 0.3532 0.2431 0.082 Uiso 1 1 calc R . .
C16 C -0.0544(5) 0.3588(8) 0.2934(3) 0.0691(19) Uani 0.567(6) 1 d PD A 2
H16 H -0.1058 0.3569 0.2523 0.083 Uiso 0.567(6) 1 calc PR A 2
C17 C -0.0827(6) 0.3745(11) 0.3517(4) 0.094(3) Uani 0.567(6) 1 d PD A 2
H17 H -0.1516 0.3828 0.3486 0.112 Uiso 0.567(6) 1 calc PR A 2
C19 C 0.0918(6) 0.3915(8) 0.4118(3) 0.086(3) Uani 0.567(6) 1 d PD A 2
H19 H 0.1402 0.4124 0.4529 0.104 Uiso 0.567(6) 1 calc PR A 2
C20 C 0.1211(5) 0.3717(7) 0.3516(3) 0.0696(19) Uani 0.567(6) 1 d PD A 2
H20 H 0.1891 0.3758 0.3519 0.084 Uiso 0.567(6) 1 calc PR A 2
C21 C 0.2295(2) 0.1765(3) 0.15262(18) 0.0575(8) Uani 1 1 d . . .
C22 C 0.2079(3) 0.1623(5) 0.0834(2) 0.0812(12) Uani 1 1 d . . .
H22 H 0.1512 0.1096 0.0590 0.097 Uiso 1 1 calc R . .
C23 C 0.2711(3) 0.2271(6) 0.0504(2) 0.0923(14) Uani 1 1 d . . .
H23 H 0.2560 0.2183 0.0033 0.111 Uiso 1 1 calc R . .
C24 C 0.3553(3) 0.3039(5) 0.0851(3) 0.0860(13) Uani 1 1 d . . .
C25 C 0.3756(3) 0.3158(6) 0.1549(3) 0.0949(15) Uani 1 1 d . . .
H25 H 0.4327 0.3674 0.1794 0.114 Uiso 1 1 calc R . .
C26 C 0.3138(3) 0.2534(4) 0.1890(2) 0.0735(11) Uani 1 1 d . . .
H26 H 0.3285 0.2628 0.2359 0.088 Uiso 1 1 calc R . .
C27 C 0.4231(4) 0.3745(8) 0.0473(4) 0.134(2) Uani 1 1 d . . .
H27A H 0.3844 0.3919 0.0009 0.202 Uiso 1 1 calc R . .
H27B H 0.4793 0.3114 0.0483 0.202 Uiso 1 1 calc R . .
H27C H 0.4486 0.4648 0.0687 0.202 Uiso 1 1 calc R . .
C28 C -0.1618(4) -0.2674(5) 0.2265(3) 0.0945(15) Uani 1 1 d . . .
H28 H -0.1805 -0.3384 0.2528 0.113 Uiso 1 1 calc R . .
N1 N 0.0541(2) 0.2015(3) 0.19088(13) 0.0530(7) Uani 1 1 d . . .
N2 N -0.0913(2) 0.3070(3) 0.12087(14) 0.0609(8) Uani 1 1 d . . .
O1 O 0.11399(18) -0.0387(2) 0.16306(14) 0.0741(8) Uani 1 1 d . . .
O2 O 0.2073(2) 0.0907(3) 0.26749(15) 0.0947(10) Uani 1 1 d . . .
O3 O -0.17378(18) 0.1138(3) 0.05534(11) 0.0673(7) Uani 1 1 d . . .
O4 O -0.0267(2) 0.2528(3) -0.00492(13) 0.0850(9) Uani 1 1 d . . .
S1 S 0.15248(7) 0.09223(9) 0.19683(5) 0.0617(3) Uani 1 1 d . A .


_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 C28 1.370(7) . ?
C1 C2 1.381(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(4) . ?
C2 H2 0.9300 . ?
C3 C5 1.388(5) . ?
C3 C7 1.507(4) . ?
C30 C29 1.3900 . ?
C30 C18 1.3900 . ?
C30 H30 0.9300 . ?
C29 C15 1.3900 . ?
C29 H29 0.9300 . ?
C15 C16 1.346(6) . ?
C15 C32 1.3900 . ?
C15 C20 1.409(6) . ?
C15 C14 1.492(4) . ?
C32 C31 1.3900 . ?
C32 H32 0.9300 . ?
C31 C18 1.3900 . ?
C31 H31 0.9300 . ?
C18 C17 1.229(7) . ?
C18 C19 1.507(8) . ?
C18 H18 0.9300 . ?
C5 C6 1.375(5) . ?
C5 H5 0.9300 . ?
C6 C28 1.385(6) . ?
C6 H6 0.9300 . ?
C7 O3 1.435(4) . ?
C7 C8 1.508(4) . ?
C7 H7 0.9800 . ?
C8 N2 1.257(4) . ?
C8 N1 1.406(4) . ?
C9 C10 1.516(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 O3 1.430(5) . ?
C10 N2 1.457(5) . ?
C10 C11 1.522(5) . ?
C11 C12 1.501(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O4 1.194(4) . ?
C12 C13 1.490(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N1 1.489(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 C17 1.366(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 C20 1.416(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.371(5) . ?
C21 C26 1.377(5) . ?
C21 S1 1.757(4) . ?
C22 C23 1.379(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.366(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(7) . ?
C24 C27 1.518(7) . ?
C25 C26 1.369(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9300 . ?
N1 S1 1.658(3) . ?
O1 S1 1.417(3) . ?
O2 S1 1.428(3) . ?

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
C28 C1 C2 120.4(4) . . ?
C28 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 120.8(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C5 118.1(3) . . ?
C2 C3 C7 120.2(3) . . ?
C5 C3 C7 121.6(3) . . ?
C29 C30 C18 120.0 . . ?
C29 C30 H30 120.0 . . ?
C18 C30 H30 120.0 . . ?
C30 C29 C15 120.0 . . ?
C30 C29 H29 120.0 . . ?
C15 C29 H29 120.0 . . ?
C16 C15 C29 68.5(4) . . ?
C16 C15 C32 77.2(4) . . ?
C29 C15 C32 120.0 . . ?
C16 C15 C20 117.7(4) . . ?
C29 C15 C20 74.3(4) . . ?
C32 C15 C20 80.7(4) . . ?
C16 C15 C14 127.5(4) . . ?
C29 C15 C14 116.0(3) . . ?
C32 C15 C14 124.0(3) . . ?
C20 C15 C14 113.2(4) . . ?
C31 C32 C15 120.0 . . ?
C31 C32 H32 120.0 . . ?
C15 C32 H32 120.0 . . ?
C32 C31 C18 120.0 . . ?
C32 C31 H31 120.0 . . ?
C18 C31 H31 120.0 . . ?
C17 C18 C31 79.8(6) . . ?
C17 C18 C30 70.7(6) . . ?
C31 C18 C30 120.0 . . ?
C17 C18 C19 118.6(5) . . ?
C31 C18 C19 79.4(4) . . ?
C30 C18 C19 71.5(4) . . ?
C17 C18 H18 120.4 . . ?
C31 C18 H18 120.0 . . ?
C30 C18 H18 120.0 . . ?
C19 C18 H18 120.1 . . ?
C6 C5 C3 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C3 C5 H5 119.3 . . ?
C5 C6 C28 119.5(4) . . ?
C5 C6 H6 120.3 . . ?
C28 C6 H6 120.3 . . ?
O3 C7 C3 109.9(2) . . ?
O3 C7 C8 100.1(2) . . ?
C3 C7 C8 114.8(2) . . ?
O3 C7 H7 110.5 . . ?
C3 C7 H7 110.5 . . ?
C8 C7 H7 110.5 . . ?
N2 C8 N1 120.1(3) . . ?
N2 C8 C7 115.6(3) . . ?
N1 C8 C7 124.0(3) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 N2 107.0(3) . . ?
O3 C10 C9 109.1(4) . . ?
N2 C10 C9 110.6(3) . . ?
O3 C10 C11 110.1(3) . . ?
N2 C10 C11 110.0(4) . . ?
C9 C10 C11 110.0(3) . . ?
C12 C11 C10 118.3(3) . . ?
C12 C11 H11A 107.7 . . ?
C10 C11 H11A 107.7 . . ?
C12 C11 H11B 107.7 . . ?
C10 C11 H11B 107.7 . . ?
H11A C11 H11B 107.1 . . ?
O4 C12 C13 121.8(3) . . ?
O4 C12 C11 123.5(3) . . ?
C13 C12 C11 114.7(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 113.5(3) . . ?
N1 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N1 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C15 C16 C17 124.8(6) . . ?
C15 C16 H16 117.6 . . ?
C17 C16 H16 117.6 . . ?
C18 C17 C16 121.6(7) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C20 C19 C18 118.7(5) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C15 C20 C19 117.0(6) . . ?
C15 C20 H20 121.5 . . ?
C19 C20 H20 121.5 . . ?
C22 C21 C26 120.5(4) . . ?
C22 C21 S1 120.6(3) . . ?
C26 C21 S1 118.9(3) . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 118.0(4) . . ?
C23 C24 C27 120.3(5) . . ?
C25 C24 C27 121.7(5) . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C21 119.1(4) . . ?
C25 C26 H26 120.5 . . ?
C21 C26 H26 120.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 C28 C6 119.7(4) . . ?
C1 C28 H28 120.1 . . ?
C6 C28 H28 120.1 . . ?
C8 N1 C14 117.7(3) . . ?
C8 N1 S1 123.7(2) . . ?
C14 N1 S1 115.1(2) . . ?
C8 N2 C10 107.3(3) . . ?
C10 O3 C7 109.8(3) . . ?
O1 S1 O2 120.06(17) . . ?
O1 S1 N1 107.61(14) . . ?
O2 S1 N1 105.03(18) . . ?
O1 S1 C21 108.60(17) . . ?
O2 S1 C21 108.07(17) . . ?
N1 S1 C21 106.73(14) . . ?

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
C28 C1 C2 C3 -0.8(6) . . . . ?
C1 C2 C3 C5 1.0(5) . . . . ?
C1 C2 C3 C7 -177.4(3) . . . . ?
C18 C30 C29 C15 0.0 . . . . ?
C30 C29 C15 C16 59.9(4) . . . . ?
C30 C29 C15 C32 0.0 . . . . ?
C30 C29 C15 C20 -69.1(4) . . . . ?
C30 C29 C15 C14 -177.7(3) . . . . ?
C16 C15 C32 C31 -55.6(3) . . . . ?
C29 C15 C32 C31 0.0 . . . . ?
C20 C15 C32 C31 65.7(4) . . . . ?
C14 C15 C32 C31 177.6(4) . . . . ?
C15 C32 C31 C18 0.0 . . . . ?
C32 C31 C18 C17 60.6(5) . . . . ?
C32 C31 C18 C30 0.0 . . . . ?
C32 C31 C18 C19 -61.3(3) . . . . ?
C29 C30 C18 C17 -65.3(4) . . . . ?
C29 C30 C18 C31 0.0 . . . . ?
C29 C30 C18 C19 65.4(3) . . . . ?
C2 C3 C5 C6 0.0(6) . . . . ?
C7 C3 C5 C6 178.3(4) . . . . ?
C3 C5 C6 C28 -1.1(8) . . . . ?
C2 C3 C7 O3 98.7(3) . . . . ?
C5 C3 C7 O3 -79.7(4) . . . . ?
C2 C3 C7 C8 -149.5(3) . . . . ?
C5 C3 C7 C8 32.2(4) . . . . ?
O3 C7 C8 N2 3.7(3) . . . . ?
C3 C7 C8 N2 -113.9(3) . . . . ?
O3 C7 C8 N1 178.1(3) . . . . ?
C3 C7 C8 N1 60.5(4) . . . . ?
O3 C10 C11 C12 -57.8(5) . . . . ?
N2 C10 C11 C12 59.9(5) . . . . ?
C9 C10 C11 C12 -178.0(4) . . . . ?
C10 C11 C12 O4 1.3(7) . . . . ?
C10 C11 C12 C13 -178.0(4) . . . . ?
C16 C15 C14 N1 -71.9(6) . . . . ?
C29 C15 C14 N1 -153.9(5) . . . . ?
C32 C15 C14 N1 28.5(6) . . . . ?
C20 C15 C14 N1 122.9(4) . . . . ?
C29 C15 C16 C17 -67.8(8) . . . . ?
C32 C15 C16 C17 62.0(8) . . . . ?
C20 C15 C16 C17 -10.1(10) . . . . ?
C14 C15 C16 C17 -174.7(7) . . . . ?
C31 C18 C17 C16 -61.1(9) . . . . ?
C30 C18 C17 C16 65.8(9) . . . . ?
C19 C18 C17 C16 10.8(14) . . . . ?
C15 C16 C17 C18 0.0(15) . . . . ?
C17 C18 C19 C20 -12.0(11) . . . . ?
C31 C18 C19 C20 60.2(6) . . . . ?
C30 C18 C19 C20 -66.6(6) . . . . ?
C16 C15 C20 C19 7.8(8) . . . . ?
C29 C15 C20 C19 62.6(6) . . . . ?
C32 C15 C20 C19 -62.3(6) . . . . ?
C14 C15 C20 C19 174.6(5) . . . . ?
C18 C19 C20 C15 2.2(9) . . . . ?
C26 C21 C22 C23 -0.6(6) . . . . ?
S1 C21 C22 C23 -178.6(3) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C22 C23 C24 C25 -0.3(7) . . . . ?
C22 C23 C24 C27 -179.8(5) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C27 C24 C25 C26 179.3(5) . . . . ?
C24 C25 C26 C21 0.3(7) . . . . ?
C22 C21 C26 C25 0.1(6) . . . . ?
S1 C21 C26 C25 178.2(3) . . . . ?
C2 C1 C28 C6 -0.3(7) . . . . ?
C5 C6 C28 C1 1.3(8) . . . . ?
N2 C8 N1 C14 4.7(4) . . . . ?
C7 C8 N1 C14 -169.5(3) . . . . ?
N2 C8 N1 S1 -153.1(2) . . . . ?
C7 C8 N1 S1 32.8(4) . . . . ?
C15 C14 N1 C8 92.5(4) . . . . ?
C15 C14 N1 S1 -107.9(3) . . . . ?
N1 C8 N2 C10 -178.2(3) . . . . ?
C7 C8 N2 C10 -3.5(3) . . . . ?
O3 C10 N2 C8 1.9(3) . . . . ?
C9 C10 N2 C8 120.6(3) . . . . ?
C11 C10 N2 C8 -117.7(3) . . . . ?
N2 C10 O3 C7 0.5(3) . . . . ?
C9 C10 O3 C7 -119.2(3) . . . . ?
C11 C10 O3 C7 120.0(3) . . . . ?
C3 C7 O3 C10 119.0(3) . . . . ?
C8 C7 O3 C10 -2.2(3) . . . . ?
C8 N1 S1 O1 -27.3(3) . . . . ?
C14 N1 S1 O1 174.5(2) . . . . ?
C8 N1 S1 O2 -156.3(2) . . . . ?
C14 N1 S1 O2 45.5(3) . . . . ?
C8 N1 S1 C21 89.1(3) . . . . ?
C14 N1 S1 C21 -69.1(3) . . . . ?
C22 C21 S1 O1 32.3(3) . . . . ?
C26 C21 S1 O1 -145.7(3) . . . . ?
C22 C21 S1 O2 164.0(3) . . . . ?
C26 C21 S1 O2 -14.0(3) . . . . ?
C22 C21 S1 N1 -83.5(3) . . . . ?
C26 C21 S1 N1 98.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.12
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.054
