# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_dti357C21H31NO7Scompound...

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Hydroxy Pyrrolidine'
_chemical_melting_point          '....degree centigrade'
_chemical_formula_moiety         'C21 H31 N O7 S'
_chemical_formula_sum            'C21 H31 N O7 S'
_chemical_formula_weight         441.53

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           Orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   6.7501(5)
_cell_length_b                   17.4344(13)
_cell_length_c                   19.5104(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2296.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2419
_cell_measurement_theta_min      2.337
_cell_measurement_theta_max      19.8

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9588
_exptl_absorpt_correction_T_max  0.9957
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_device       'Bruker Smart APEX'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11648
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4023
_reflns_number_gt                2820
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL, PyMOL and PLATON'
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0578P)²+0.0662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(10)
_refine_ls_number_reflns         4023
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.006
_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
S S 0.09207(13) 0.07889(4) 0.10261(4) 0.0636(2) Uani 1 1 d . . .
O1 O 0.4885(4) -0.11876(14) -0.08372(11) 0.0848(7) Uani 1 1 d . . .
O2 O 0.5799(3) -0.06688(11) 0.01675(9) 0.0679(6) Uani 1 1 d . . .
O3 O 0.2700(3) -0.19700(10) 0.11114(10) 0.0697(6) Uani 1 1 d . . .
O4 O 0.3031(4) -0.12174(10) 0.20602(10) 0.0720(7) Uani 1 1 d . . .
O5 O 0.6808(4) 0.00881(17) 0.23246(15) 0.1028(9) Uani 1 1 d . . .
H5 H 0.6615 -0.0291 0.2565 0.154 Uiso 1 1 calc R . .
O6 O -0.1015(4) 0.09863(14) 0.12675(13) 0.0925(8) Uani 1 1 d . . .
O7 O 0.1171(4) 0.03882(11) 0.03977(10) 0.0767(7) Uani 1 1 d . . .
N N 0.1904(4) 0.02661(13) 0.16294(11) 0.0527(6) Uani 1 1 d . . .
C1 C 0.6295(5) -0.06938(17) -0.05335(14) 0.0657(9) Uani 1 1 d . . .
C2 C 0.4201(6) -0.16988(19) -0.03377(16) 0.0816(11) Uani 1 1 d . . .
H2A H 0.4723 -0.2209 -0.0418 0.098 Uiso 1 1 calc R . .
H2B H 0.2765 -0.1723 -0.0341 0.098 Uiso 1 1 calc R . .
C3 C 0.4945(5) -0.13829(16) 0.03408(15) 0.0595(8) Uani 1 1 d . . .
H3 H 0.5966 -0.1724 0.0528 0.071 Uiso 1 1 calc R . .
C4 C 0.8375(6) -0.0995(2) -0.0622(2) 0.0962(13) Uani 1 1 d . . .
H4A H 0.9292 -0.0653 -0.0403 0.144 Uiso 1 1 calc R . .
H4B H 0.8681 -0.1029 -0.1101 0.144 Uiso 1 1 calc R . .
H4C H 0.8475 -0.1494 -0.0417 0.144 Uiso 1 1 calc R . .
C5 C 0.6059(9) 0.0100(2) -0.08243(19) 0.1092(14) Uani 1 1 d . . .
H5A H 0.4689 0.0247 -0.0805 0.164 Uiso 1 1 calc R . .
H5B H 0.6498 0.0104 -0.1292 0.164 Uiso 1 1 calc R . .
H5C H 0.6837 0.0455 -0.0562 0.164 Uiso 1 1 calc R . .
C6 C 0.3368(4) -0.12435(14) 0.08750(13) 0.0516(7) Uani 1 1 d . . .
H6 H 0.2267 -0.0948 0.0682 0.062 Uiso 1 1 calc R . .
C7 C 0.2039(6) -0.18836(17) 0.17969(16) 0.0663(9) Uani 1 1 d . . .
C8 C 0.4152(5) -0.08625(14) 0.15273(12) 0.0524(7) Uani 1 1 d . . .
H8 H 0.5550 -0.1000 0.1584 0.063 Uiso 1 1 calc R . .
C9 C -0.0133(7) -0.1756(3) 0.1826(2) 0.1087(15) Uani 1 1 d . . .
H9A H -0.0494 -0.1362 0.1506 0.163 Uiso 1 1 calc R . .
H9B H -0.0502 -0.1601 0.2280 0.163 Uiso 1 1 calc R . .
H9C H -0.0808 -0.2223 0.1710 0.163 Uiso 1 1 calc R . .
C10 C 0.2752(7) -0.25772(18) 0.21970(19) 0.0983(13) Uani 1 1 d . . .
H10A H 0.2258 -0.3036 0.1986 0.147 Uiso 1 1 calc R . .
H10B H 0.2275 -0.2547 0.2660 0.147 Uiso 1 1 calc R . .
H10C H 0.4174 -0.2587 0.2198 0.147 Uiso 1 1 calc R . .
C11 C 0.3960(5) 0.00062(13) 0.15465(13) 0.0468(6) Uani 1 1 d . . .
H11 H 0.4477 0.0214 0.1115 0.056 Uiso 1 1 calc R . .
C12 C 0.1583(5) 0.0510(2) 0.23529(15) 0.0719(9) Uani 1 1 d . . .
H12A H 0.1166 0.1042 0.2372 0.086 Uiso 1 1 calc R . .
H12B H 0.0573 0.0195 0.2568 0.086 Uiso 1 1 calc R . .
C13 C 0.3512(5) 0.0409(2) 0.27045(16) 0.0773(10) Uani 1 1 d . . .
H13A H 0.3542 -0.0070 0.2956 0.093 Uiso 1 1 calc R . .
H13B H 0.3756 0.0828 0.3021 0.093 Uiso 1 1 calc R . .
C14 C 0.5015(5) 0.04058(18) 0.21407(15) 0.0607(8) Uani 1 1 d . . .
H14 H 0.5256 0.0939 0.2006 0.073 Uiso 1 1 calc R . .
C15 C 0.2332(5) 0.16335(16) 0.09767(15) 0.0566(8) Uani 1 1 d . . .
C16 C 0.4078(5) 0.16431(16) 0.06051(13) 0.0600(8) Uani 1 1 d . . .
H16 H 0.4416 0.1224 0.0335 0.072 Uiso 1 1 calc R . .
C17 C 0.5312(6) 0.22664(17) 0.06323(14) 0.0662(9) Uani 1 1 d . . .
H17 H 0.6480 0.2264 0.0379 0.079 Uiso 1 1 calc R . .
C18 C 0.4856(6) 0.28958(17) 0.10266(16) 0.0760(10) Uani 1 1 d . . .
C19 C 0.3081(8) 0.28905(19) 0.13747(18) 0.0989(14) Uani 1 1 d . . .
H19 H 0.2717 0.3320 0.1628 0.119 Uiso 1 1 calc R . .
C20 C 0.1841(6) 0.22700(18) 0.13578(18) 0.0877(12) Uani 1 1 d . . .
H20 H 0.0662 0.2278 0.1604 0.105 Uiso 1 1 calc R . .
C21 C 0.6290(8) 0.35646(18) 0.10782(18) 0.1087(16) Uani 1 1 d . . .
H21A H 0.7449 0.3407 0.1327 0.163 Uiso 1 1 calc R . .
H21B H 0.5664 0.3982 0.1314 0.163 Uiso 1 1 calc R . .
H21C H 0.6665 0.3727 0.0626 0.163 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S O7 1.421(2) . ?
S O6 1.431(3) . ?
S N 1.630(2) . ?
S C15 1.756(3) . ?
O1 C2 1.399(4) . ?
O1 C1 1.413(4) . ?
O2 C1 1.409(3) . ?
O2 C3 1.413(3) . ?
O3 C7 1.418(4) . ?
O3 C6 1.421(3) . ?
O4 C8 1.427(3) . ?
O4 C7 1.436(4) . ?
O5 C14 1.378(4) . ?
O5 H5 0.8200 . ?
N C11 1.469(4) . ?
N C12 1.490(4) . ?
C1 C5 1.504(5) . ?
C1 C4 1.509(5) . ?
C2 C3 1.519(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C6 1.510(4) . ?
C3 H3 0.9800 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C8 1.530(4) . ?
C6 H6 0.9800 . ?
C7 C9 1.484(5) . ?
C7 C10 1.518(5) . ?
C8 C11 1.521(3) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C14 1.529(4) . ?
C11 H11 0.9800 . ?
C12 C13 1.482(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.497(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9800 . ?
C15 C20 1.376(4) . ?
C15 C16 1.384(4) . ?
C16 C17 1.370(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(5) . ?
C18 C21 1.519(5) . ?
C19 C20 1.369(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
O7 S O6 120.72(15) . . ?
O7 S N 107.44(13) . . ?
O6 S N 105.59(14) . . ?
O7 S C15 107.47(14) . . ?
O6 S C15 108.15(15) . . ?
N S C15 106.71(13) . . ?
C2 O1 C1 108.6(2) . . ?
C1 O2 C3 107.6(2) . . ?
C7 O3 C6 108.1(2) . . ?
C8 O4 C7 109.7(2) . . ?
C14 O5 H5 109.5 . . ?
C11 N C12 109.3(2) . . ?
C11 N S 118.54(18) . . ?
C12 N S 117.7(2) . . ?
O2 C1 O1 105.4(2) . . ?
O2 C1 C5 108.2(3) . . ?
O1 C1 C5 109.3(3) . . ?
O2 C1 C4 110.0(3) . . ?
O1 C1 C4 111.5(3) . . ?
C5 C1 C4 112.1(3) . . ?
O1 C2 C3 105.5(2) . . ?
O1 C2 H2A 110.6 . . ?
C3 C2 H2A 110.6 . . ?
O1 C2 H2B 110.6 . . ?
C3 C2 H2B 110.6 . . ?
H2A C2 H2B 108.8 . . ?
O2 C3 C6 108.1(2) . . ?
O2 C3 C2 104.2(2) . . ?
C6 C3 C2 115.3(3) . . ?
O2 C3 H3 109.7 . . ?
C6 C3 H3 109.7 . . ?
C2 C3 H3 109.7 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 C3 107.7(2) . . ?
O3 C6 C8 103.1(2) . . ?
C3 C6 C8 113.6(2) . . ?
O3 C6 H6 110.7 . . ?
C3 C6 H6 110.7 . . ?
C8 C6 H6 110.7 . . ?
O3 C7 O4 106.1(2) . . ?
O3 C7 C9 111.3(3) . . ?
O4 C7 C9 109.1(3) . . ?
O3 C7 C10 107.5(3) . . ?
O4 C7 C10 108.2(3) . . ?
C9 C7 C10 114.4(3) . . ?
O4 C8 C11 111.6(2) . . ?
O4 C8 C6 103.5(2) . . ?
C11 C8 C6 115.1(2) . . ?
O4 C8 H8 108.8 . . ?
C11 C8 H8 108.8 . . ?
C6 C8 H8 108.8 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N C11 C8 113.0(2) . . ?
N C11 C14 102.5(2) . . ?
C8 C11 C14 115.7(2) . . ?
N C11 H11 108.5 . . ?
C8 C11 H11 108.5 . . ?
C14 C11 H11 108.5 . . ?
C13 C12 N 106.1(3) . . ?
C13 C12 H12A 110.5 . . ?
N C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
N C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C12 C13 C14 104.8(3) . . ?
C12 C13 H13A 110.8 . . ?
C14 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
C14 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
O5 C14 C13 113.9(3) . . ?
O5 C14 C11 115.0(3) . . ?
C13 C14 C11 104.1(3) . . ?
O5 C14 H14 107.8 . . ?
C13 C14 H14 107.8 . . ?
C11 C14 H14 107.8 . . ?
C20 C15 C16 118.6(3) . . ?
C20 C15 S 121.0(3) . . ?
C16 C15 S 120.0(2) . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 117.7(3) . . ?
C17 C18 C21 120.5(4) . . ?
C19 C18 C21 121.8(3) . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C15 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
O7 S N C11 53.2(2) . . . . ?
O6 S N C11 -176.8(2) . . . . ?
C15 S N C11 -61.8(2) . . . . ?
O7 S N C12 -171.6(2) . . . . ?
O6 S N C12 -41.5(3) . . . . ?
C15 S N C12 73.4(2) . . . . ?
C3 O2 C1 O1 30.6(3) . . . . ?
C3 O2 C1 C5 147.5(3) . . . . ?
C3 O2 C1 C4 -89.8(3) . . . . ?
C2 O1 C1 O2 -26.2(3) . . . . ?
C2 O1 C1 C5 -142.4(3) . . . . ?
C2 O1 C1 C4 93.2(3) . . . . ?
C1 O1 C2 C3 12.0(4) . . . . ?
C1 O2 C3 C6 -145.7(3) . . . . ?
C1 O2 C3 C2 -22.6(3) . . . . ?
O1 C2 C3 O2 6.5(3) . . . . ?
O1 C2 C3 C6 124.8(3) . . . . ?
C7 O3 C6 C3 151.5(3) . . . . ?
C7 O3 C6 C8 31.1(3) . . . . ?
O2 C3 C6 O3 -172.5(2) . . . . ?
C2 C3 C6 O3 71.4(3) . . . . ?
O2 C3 C6 C8 -59.0(3) . . . . ?
C2 C3 C6 C8 -175.1(2) . . . . ?
C6 O3 C7 O4 -23.3(4) . . . . ?
C6 O3 C7 C9 95.1(3) . . . . ?
C6 O3 C7 C10 -138.9(3) . . . . ?
C8 O4 C7 O3 4.9(3) . . . . ?
C8 O4 C7 C9 -115.0(3) . . . . ?
C8 O4 C7 C10 120.0(3) . . . . ?
C7 O4 C8 C11 138.0(3) . . . . ?
C7 O4 C8 C6 13.7(3) . . . . ?
O3 C6 C8 O4 -27.0(3) . . . . ?
C3 C6 C8 O4 -143.2(2) . . . . ?
O3 C6 C8 C11 -149.1(3) . . . . ?
C3 C6 C8 C11 94.7(3) . . . . ?
C12 N C11 C8 102.7(3) . . . . ?
S N C11 C8 -118.6(2) . . . . ?
C12 N C11 C14 -22.5(3) . . . . ?
S N C11 C14 116.3(2) . . . . ?
O4 C8 C11 N -46.3(3) . . . . ?
C6 C8 C11 N 71.4(3) . . . . ?
O4 C8 C11 C14 71.4(4) . . . . ?
C6 C8 C11 C14 -171.0(3) . . . . ?
C11 N C12 C13 1.4(3) . . . . ?
S N C12 C13 -137.7(2) . . . . ?
N C12 C13 C14 21.0(4) . . . . ?
C12 C13 C14 O5 -161.0(3) . . . . ?
C12 C13 C14 C11 -34.9(3) . . . . ?
N C11 C14 O5 160.4(3) . . . . ?
C8 C11 C14 O5 37.0(4) . . . . ?
N C11 C14 C13 35.0(3) . . . . ?
C8 C11 C14 C13 -88.3(3) . . . . ?
O7 S C15 C20 154.3(3) . . . . ?
O6 S C15 C20 22.5(3) . . . . ?
N S C15 C20 -90.7(3) . . . . ?
O7 S C15 C16 -32.3(3) . . . . ?
O6 S C15 C16 -164.1(2) . . . . ?
N S C15 C16 82.7(3) . . . . ?
C20 C15 C16 C17 1.7(4) . . . . ?
S C15 C16 C17 -171.8(2) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C16 C17 C18 C19 -2.3(5) . . . . ?
C16 C17 C18 C21 177.0(3) . . . . ?
C17 C18 C19 C20 2.9(5) . . . . ?
C21 C18 C19 C20 -176.4(3) . . . . ?
C18 C19 C20 C15 -1.2(6) . . . . ?
C16 C15 C20 C19 -1.2(5) . . . . ?
S C15 C20 C19 172.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.033
_database_code_depnum_ccdc_archive 'CCDC 939342'
