# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_qian13cult
_database_code_depnum_ccdc_archive 'CCDC 1047790'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.	2020-08-13 downloaded from the CCDC.
;
_audit_creation_date             2015-02-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
(3S,4S,5R)-5-benzyl-3-butyl-4-hydroxy-4-phenyl-1-tosylpyrrolidin-2-one
_chemical_formula_moiety         'C28 H31 N O4 S'
_chemical_formula_sum            'C28 H31 N O4 S'
_chemical_formula_weight         477.60
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'S1 O4 Ph6 N1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   11.8701(4)
_cell_length_b                   9.35538(18)
_cell_length_c                   12.2790(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.558(4)
_cell_angle_gamma                90.00
_cell_volume                     1208.86(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4315
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      75.4280
_cell_measurement_theta_min      6.2140
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6698
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         4.20
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   80.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953   37.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -96.00   -2.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953  125.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega -115.00  -11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.6953  -57.0000  120.0000 104

#__ type_ start__ end____ width___ exp.time_
  5 omega  150.00  177.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  125.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   95.00  131.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  125.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00  171.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -15.0000   30.0000 135

#__ type_ start__ end____ width___ exp.time_
  8 omega   85.00  122.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
  9 omega   39.00  118.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00   66.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -125.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   36.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  120.0000 72

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000  120.0000 80

#__ type_ start__ end____ width___ exp.time_
 13 omega   36.00   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 14 omega   31.00  104.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  -90.0000 73
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1378860000
_diffrn_orient_matrix_UB_12      0.0472702000
_diffrn_orient_matrix_UB_13      0.0839438000
_diffrn_orient_matrix_UB_21      0.0326280000
_diffrn_orient_matrix_UB_22      -0.0221987000
_diffrn_orient_matrix_UB_23      -0.1065441000
_diffrn_orient_matrix_UB_31      -0.0366884000
_diffrn_orient_matrix_UB_32      0.1562311000
_diffrn_orient_matrix_UB_33      -0.0402011000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3310
_reflns_number_total             3391
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(11)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3391
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0362P)²+0.1831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0604
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C22(H22), C23(H23), C25(H25),
 C26(H26), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C34(H34A,H34B,H34C)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.30396(3) 0.08455(4) 0.21874(3) 0.01454(9) Uani 1 d . . .
O1 O 0.40117(11) 0.00492(13) 0.20750(11) 0.0199(3) Uani 1 d . . .
O2 O 0.18450(11) 0.01808(13) 0.18823(10) 0.0193(3) Uani 1 d . . .
O3 O 0.57294(10) 0.17315(14) 0.40801(11) 0.0187(3) Uani 1 d . . .
O4 O 0.39797(10) 0.33347(13) 0.55868(10) 0.0158(2) Uani 1 d . . .
H4 H 0.4584 0.3647 0.6236 0.024 Uiso 1 calc . . GR
N1 N 0.36352(12) 0.13346(15) 0.36555(12) 0.0147(3) Uani 1 d . . .
C2 C 0.49500(15) 0.14526(18) 0.44223(15) 0.0148(3) Uani 1 d . . .
C3 C 0.51623(14) 0.11996(17) 0.57233(14) 0.0132(3) Uani 1 d . . .
H3 H 0.5171 0.0145 0.5860 0.016 Uiso 1 calc . . R
C4 C 0.39232(14) 0.18180(18) 0.56539(14) 0.0134(3) Uani 1 d . . .
C5 C 0.28949(14) 0.13082(18) 0.43646(14) 0.0139(3) Uani 1 d . . .
H5 H 0.2655 0.0299 0.4429 0.017 Uiso 1 calc . . R
C6 C 0.16864(14) 0.22333(19) 0.38031(15) 0.0159(3) Uani 1 d . . .
H6A H 0.1870 0.3151 0.4254 0.019 Uiso 1 calc . . R
H6B H 0.1473 0.2451 0.2940 0.019 Uiso 1 calc . . R
C7 C 0.05374(14) 0.15536(19) 0.38270(15) 0.0155(3) Uani 1 d . . .
C8 C 0.00788(16) 0.0226(2) 0.32913(16) 0.0195(4) Uani 1 d . . .
H8 H 0.0525 -0.0298 0.2950 0.023 Uiso 1 calc . . R
C9 C -0.10206(17) -0.0343(2) 0.32495(17) 0.0235(4) Uani 1 d . . .
H9 H -0.1325 -0.1245 0.2872 0.028 Uiso 1 calc . . R
C10 C -0.16767(16) 0.0399(2) 0.37561(17) 0.0241(4) Uani 1 d . . .
H10 H -0.2433 0.0015 0.3722 0.029 Uiso 1 calc . . R
C11 C -0.12163(17) 0.1707(2) 0.43118(18) 0.0255(4) Uani 1 d . . .
H11 H -0.1647 0.2213 0.4680 0.031 Uiso 1 calc . . R
C12 C -0.01228(16) 0.2285(2) 0.43340(16) 0.0208(4) Uani 1 d . . .
H12 H 0.0174 0.3193 0.4702 0.025 Uiso 1 calc . . R
C20 C 0.21407(19) 0.6533(2) -0.04150(18) 0.0267(4) Uani 1 d . . .
H20A H 0.1228 0.6710 -0.0907 0.040 Uiso 1 calc . . GR
H20B H 0.2553 0.6572 -0.0946 0.040 Uiso 1 calc . . GR
H20C H 0.2510 0.7263 0.0227 0.040 Uiso 1 calc . . GR
C21 C 0.27606(15) 0.24571(18) 0.13583(14) 0.0148(3) Uani 1 d . . .
C22 C 0.37985(15) 0.3269(2) 0.14977(15) 0.0167(3) Uani 1 d . . .
H22 H 0.4641 0.2936 0.1991 0.020 Uiso 1 calc . . R
C23 C 0.35788(16) 0.45758(19) 0.09012(15) 0.0187(4) Uani 1 d . . .
H23 H 0.4281 0.5142 0.0990 0.022 Uiso 1 calc . . R
C24 C 0.23426(17) 0.50779(19) 0.01702(15) 0.0200(4) Uani 1 d . . .
C25 C 0.13248(17) 0.4222(2) 0.00278(16) 0.0219(4) Uani 1 d . . .
H25 H 0.0481 0.4538 -0.0484 0.026 Uiso 1 calc . . R
C26 C 0.15234(16) 0.2908(2) 0.06246(15) 0.0195(3) Uani 1 d . . .
H26 H 0.0824 0.2333 0.0530 0.023 Uiso 1 calc . . R
C31 C 0.64171(14) 0.18193(18) 0.66872(15) 0.0151(3) Uani 1 d . . .
H31A H 0.6386 0.1920 0.7476 0.018 Uiso 1 calc . . R
H31B H 0.6538 0.2783 0.6425 0.018 Uiso 1 calc . . R
C32 C 0.75434(14) 0.0869(2) 0.68779(14) 0.0160(3) Uani 1 d . . .
H32A H 0.7488 -0.0041 0.7261 0.019 Uiso 1 calc . . R
H32B H 0.7492 0.0643 0.6069 0.019 Uiso 1 calc . . R
C33 C 0.88205(15) 0.1573(2) 0.76860(17) 0.0218(4) Uani 1 d . . .
H33A H 0.8868 0.2493 0.7310 0.026 Uiso 1 calc . . R
H33B H 0.8877 0.1785 0.8500 0.026 Uiso 1 calc . . R
C34 C 0.99488(15) 0.0646(2) 0.78631(17) 0.0270(4) Uani 1 d . . .
H34A H 0.9891 0.0417 0.7060 0.040 Uiso 1 calc . . GR
H34B H 0.9940 -0.0240 0.8285 0.040 Uiso 1 calc . . GR
H34C H 1.0741 0.1165 0.8358 0.040 Uiso 1 calc . . GR
C41 C 0.36517(14) 0.13341(19) 0.66981(15) 0.0154(3) Uani 1 d . . .
C42 C 0.33013(16) -0.0069(2) 0.67618(16) 0.0198(4) Uani 1 d . . .
H42 H 0.3204 -0.0726 0.6134 0.024 Uiso 1 calc . . R
C43 C 0.30909(17) -0.0526(2) 0.77344(17) 0.0249(4) Uani 1 d . . .
H43 H 0.2842 -0.1486 0.7759 0.030 Uiso 1 calc . . R
C44 C 0.32425(17) 0.0411(2) 0.86605(17) 0.0268(4) Uani 1 d . . .
H44 H 0.3108 0.0099 0.9328 0.032 Uiso 1 calc . . R
C45 C 0.35929(17) 0.1814(2) 0.86062(17) 0.0262(4) Uani 1 d . . .
H45 H 0.3698 0.2466 0.9240 0.031 Uiso 1 calc . . R
C46 C 0.37913(16) 0.2274(2) 0.76292(16) 0.0210(4) Uani 1 d . . .
H46 H 0.4024 0.3239 0.7599 0.025 Uiso 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 O1 1.4328(12) . ?
S1 O2 1.4305(12) . ?
S1 N1 1.6672(14) . ?
S1 C21 1.7627(17) . ?
O3 C2 1.208(2) . ?
O4 C4 1.425(2) . ?
N1 C2 1.405(2) . ?
N1 C5 1.4964(19) . ?
C2 C3 1.516(2) . ?
C3 C4 1.546(2) . ?
C3 C31 1.525(2) . ?
C4 C5 1.561(2) . ?
C4 C41 1.528(2) . ?
C5 C6 1.538(2) . ?
C6 C7 1.517(2) . ?
C7 C8 1.393(3) . ?
C7 C12 1.386(2) . ?
C8 C9 1.388(2) . ?
C9 C10 1.387(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.395(2) . ?
C20 C24 1.506(3) . ?
C21 C22 1.389(2) . ?
C21 C26 1.386(2) . ?
C22 C23 1.387(3) . ?
C23 C24 1.400(3) . ?
C24 C25 1.391(3) . ?
C25 C26 1.395(3) . ?
C31 C32 1.530(2) . ?
C32 C33 1.525(2) . ?
C33 C34 1.525(2) . ?
C41 C42 1.390(3) . ?
C41 C46 1.390(3) . ?
C42 C43 1.396(2) . ?
C43 C44 1.380(3) . ?
C44 C45 1.388(3) . ?
C45 C46 1.393(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
O1 S1 N1 106.81(7) . . ?
O1 S1 C21 109.49(7) . . ?
O2 S1 O1 119.59(8) . . ?
O2 S1 N1 106.00(7) . . ?
O2 S1 C21 108.78(8) . . ?
N1 S1 C21 105.19(7) . . ?
C2 N1 S1 122.01(11) . . ?
C2 N1 C5 112.37(13) . . ?
C5 N1 S1 123.73(11) . . ?
O3 C2 N1 125.14(15) . . ?
O3 C2 C3 128.27(14) . . ?
N1 C2 C3 106.58(12) . . ?
C2 C3 C4 101.15(12) . . ?
C2 C3 C31 112.64(12) . . ?
C31 C3 C4 117.61(13) . . ?
O4 C4 C3 107.87(12) . . ?
O4 C4 C5 106.34(12) . . ?
O4 C4 C41 112.17(13) . . ?
C3 C4 C5 102.67(12) . . ?
C41 C4 C3 114.05(13) . . ?
C41 C4 C5 113.01(13) . . ?
N1 C5 C4 101.01(11) . . ?
N1 C5 C6 114.00(13) . . ?
C6 C5 C4 114.35(13) . . ?
C7 C6 C5 114.56(14) . . ?
C8 C7 C6 121.52(15) . . ?
C12 C7 C6 120.12(15) . . ?
C12 C7 C8 118.28(15) . . ?
C9 C8 C7 120.96(16) . . ?
C10 C9 C8 120.33(17) . . ?
C11 C10 C9 119.20(16) . . ?
C10 C11 C12 120.27(17) . . ?
C7 C12 C11 120.93(17) . . ?
C22 C21 S1 118.53(13) . . ?
C26 C21 S1 119.67(13) . . ?
C26 C21 C22 121.76(16) . . ?
C23 C22 C21 118.54(15) . . ?
C22 C23 C24 121.30(16) . . ?
C23 C24 C20 119.82(16) . . ?
C25 C24 C20 121.53(17) . . ?
C25 C24 C23 118.62(16) . . ?
C24 C25 C26 121.03(16) . . ?
C21 C26 C25 118.71(16) . . ?
C3 C31 C32 111.63(13) . . ?
C33 C32 C31 112.58(15) . . ?
C34 C33 C32 112.98(16) . . ?
C42 C41 C4 120.78(15) . . ?
C46 C41 C4 120.76(16) . . ?
C46 C41 C42 118.42(16) . . ?
C41 C42 C43 120.95(18) . . ?
C44 C43 C42 120.23(19) . . ?
C43 C44 C45 119.29(16) . . ?
C44 C45 C46 120.49(18) . . ?
C41 C46 C45 120.62(18) . . ?

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
O4 H4 O1 0.84 2.37 3.1885(17) 165.9 2_656

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
S1 N1 C2 O3 28.1(2) . . . . ?
S1 N1 C2 C3 -153.24(11) . . . . ?
S1 N1 C5 C4 178.39(11) . . . . ?
S1 N1 C5 C6 -58.49(18) . . . . ?
S1 C21 C22 C23 -176.34(12) . . . . ?
S1 C21 C26 C25 176.67(13) . . . . ?
O1 S1 N1 C2 23.89(15) . . . . ?
O1 S1 N1 C5 -139.22(13) . . . . ?
O1 S1 C21 C22 -46.39(14) . . . . ?
O1 S1 C21 C26 135.94(13) . . . . ?
O2 S1 N1 C2 152.44(13) . . . . ?
O2 S1 N1 C5 -10.67(15) . . . . ?
O2 S1 C21 C22 -178.73(12) . . . . ?
O2 S1 C21 C26 3.60(15) . . . . ?
O3 C2 C3 C4 146.49(18) . . . . ?
O3 C2 C3 C31 20.0(2) . . . . ?
O4 C4 C5 N1 80.23(14) . . . . ?
O4 C4 C5 C6 -42.65(16) . . . . ?
O4 C4 C41 C42 166.60(14) . . . . ?
O4 C4 C41 C46 -15.6(2) . . . . ?
N1 S1 C21 C22 68.06(14) . . . . ?
N1 S1 C21 C26 -109.60(14) . . . . ?
N1 C2 C3 C4 -32.14(16) . . . . ?
N1 C2 C3 C31 -158.59(13) . . . . ?
N1 C5 C6 C7 138.70(14) . . . . ?
C2 N1 C5 C4 13.85(17) . . . . ?
C2 N1 C5 C6 136.97(14) . . . . ?
C2 C3 C4 O4 -72.14(14) . . . . ?
C2 C3 C4 C5 39.92(15) . . . . ?
C2 C3 C4 C41 162.54(14) . . . . ?
C2 C3 C31 C32 -77.72(17) . . . . ?
C3 C4 C5 N1 -32.96(15) . . . . ?
C3 C4 C5 C6 -155.83(13) . . . . ?
C3 C4 C41 C42 -70.39(19) . . . . ?
C3 C4 C41 C46 107.39(17) . . . . ?
C3 C31 C32 C33 171.14(14) . . . . ?
C4 C3 C31 C32 165.24(13) . . . . ?
C4 C5 C6 C7 -105.77(16) . . . . ?
C4 C41 C42 C43 177.99(15) . . . . ?
C4 C41 C46 C45 -177.39(15) . . . . ?
C5 N1 C2 O3 -167.08(16) . . . . ?
C5 N1 C2 C3 11.60(18) . . . . ?
C5 C4 C41 C42 46.4(2) . . . . ?
C5 C4 C41 C46 -135.83(16) . . . . ?
C5 C6 C7 C8 -56.5(2) . . . . ?
C5 C6 C7 C12 126.82(17) . . . . ?
C6 C7 C8 C9 -175.81(17) . . . . ?
C6 C7 C12 C11 176.92(16) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C7 C12 C11 0.1(3) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C9 C10 C11 C12 1.6(3) . . . . ?
C10 C11 C12 C7 -1.4(3) . . . . ?
C12 C7 C8 C9 0.9(2) . . . . ?
C20 C24 C25 C26 -176.71(17) . . . . ?
C21 S1 N1 C2 -92.42(14) . . . . ?
C21 S1 N1 C5 104.48(14) . . . . ?
C21 C22 C23 C24 -0.1(2) . . . . ?
C22 C21 C26 C25 -0.9(3) . . . . ?
C22 C23 C24 C20 177.10(16) . . . . ?
C22 C23 C24 C25 -1.4(2) . . . . ?
C23 C24 C25 C26 1.7(3) . . . . ?
C24 C25 C26 C21 -0.6(3) . . . . ?
C26 C21 C22 C23 1.3(2) . . . . ?
C31 C3 C4 O4 50.95(17) . . . . ?
C31 C3 C4 C5 163.00(13) . . . . ?
C31 C3 C4 C41 -74.37(18) . . . . ?
C31 C32 C33 C34 -178.99(14) . . . . ?
C41 C4 C5 N1 -156.27(13) . . . . ?
C41 C4 C5 C6 80.85(17) . . . . ?
C41 C42 C43 C44 -0.7(3) . . . . ?
C42 C41 C46 C45 0.5(2) . . . . ?
C42 C43 C44 C45 0.7(3) . . . . ?
C43 C44 C45 C46 -0.1(3) . . . . ?
C44 C45 C46 C41 -0.5(3) . . . . ?
C46 C41 C42 C43 0.2(2) . . . . ?

_olex2_date_sample_data_collection 2015-02-03
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane and diethyl ether'
