# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Komeyama, Kimihiro'
_publ_contact_author_email       kkome@hiroshima-u.ac.jp

_publ_section_title              
;
Tandem ene-reaction/hydroamination of amino-olefin
and -allene compounds catalyzed by Bi(OTf)3
;
_publ_author_name                K.Komeyama

# Attachment '- 11a.cif'

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 803452'
#TrackingRef '- 11a.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H27 N O3 S'
_chemical_formula_weight         349.48

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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.673(4)
_cell_length_b                   11.669(6)
_cell_length_c                   11.687(5)
_cell_angle_alpha                75.194(12)
_cell_angle_beta                 73.861(12)
_cell_angle_gamma                82.003(13)
_cell_volume                     969.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             376
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4069
_reflns_number_gt                3063
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1178P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4069
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1841
_refine_ls_wR_factor_gt          0.1746
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.53351(7) 0.42674(5) 0.25488(5) 0.0430(2) Uani 1 1 d . . .
O1 O 0.5922(2) 0.51310(14) 0.30148(15) 0.0558(4) Uani 1 1 d . . .
O2 O 0.6613(2) 0.36950(16) 0.16832(15) 0.0624(5) Uani 1 1 d . . .
O3 O 0.5373(3) 0.89710(19) -0.09432(17) 0.0860(7) Uani 1 1 d . . .
N1 N 0.3733(2) 0.49365(15) 0.18918(14) 0.0401(4) Uani 1 1 d . . .
C1 C 0.3041(3) 0.4270(2) 0.1197(2) 0.0528(6) Uani 1 1 d . . .
C2 C 0.1026(4) 0.4336(3) 0.1695(3) 0.0677(7) Uani 1 1 d . . .
C3 C 0.0607(3) 0.5519(2) 0.2077(3) 0.0618(7) Uani 1 1 d . . .
C4 C 0.2173(3) 0.56094(18) 0.26178(18) 0.0414(5) Uani 1 1 d . . .
C5 C 0.2545(3) 0.68688(18) 0.25488(19) 0.0437(5) Uani 1 1 d . . .
C6 C 0.2106(3) 0.73197(19) 0.3547(2) 0.0459(5) Uani 1 1 d . . .
C7 C 0.1319(3) 0.6631(2) 0.4828(2) 0.0544(6) Uani 1 1 d . . .
C8 C 0.2395(4) 0.8578(2) 0.3510(3) 0.0622(6) Uani 1 1 d . . .
C9 C 0.3359(3) 0.7588(2) 0.1263(2) 0.0527(6) Uani 1 1 d . . .
C10 C 0.5360(3) 0.7773(2) 0.1043(2) 0.0557(6) Uani 1 1 d . . .
C11 C 0.6223(4) 0.8515(2) -0.0191(2) 0.0611(6) Uani 1 1 d . . .
C12 C 0.8203(5) 0.8671(3) -0.0432(3) 0.1023(12) Uani 1 1 d . . .
C13 C 0.4365(3) 0.31521(18) 0.38242(18) 0.0406(4) Uani 1 1 d . . .
C14 C 0.3832(3) 0.33931(18) 0.49823(19) 0.0449(5) Uani 1 1 d . . .
C15 C 0.3090(3) 0.2510(2) 0.5984(2) 0.0513(5) Uani 1 1 d . . .
C16 C 0.2870(3) 0.1400(2) 0.5856(2) 0.0526(6) Uani 1 1 d . . .
C17 C 0.3375(4) 0.1188(2) 0.4690(3) 0.0602(6) Uani 1 1 d . . .
C18 C 0.4137(3) 0.2040(2) 0.3670(2) 0.0518(5) Uani 1 1 d . . .
C19 C 0.2130(4) 0.0439(3) 0.6967(3) 0.0799(9) Uani 1 1 d . . .
H1 H 0.3356 0.4630 0.0346 0.064 Uiso 1 1 d . . .
H2 H 0.3562 0.3465 0.1314 0.064 Uiso 1 1 d . . .
H3 H 0.0411 0.4280 0.1109 0.081 Uiso 1 1 d . . .
H4 H 0.0672 0.3673 0.2401 0.081 Uiso 1 1 d . . .
H5 H 0.0578 0.6172 0.1378 0.074 Uiso 1 1 d . . .
H6 H -0.0542 0.5564 0.2664 0.074 Uiso 1 1 d . . .
H7 H 0.1904 0.5182 0.3451 0.051 Uiso 1 1 d . . .
H8 H 0.0169 0.6998 0.5168 0.069 Uiso 1 1 d . . .
H9 H 0.1147 0.5834 0.4816 0.069 Uiso 1 1 d . . .
H10 H 0.2116 0.6594 0.5332 0.069 Uiso 1 1 d . . .
H11 H 0.3646 0.8717 0.3194 0.077 Uiso 1 1 d . . .
H12 H 0.1710 0.9116 0.3008 0.077 Uiso 1 1 d . . .
H13 H 0.1995 0.8717 0.4319 0.077 Uiso 1 1 d . . .
H14 H 0.3240 0.7181 0.0684 0.065 Uiso 1 1 d . . .
H15 H 0.2704 0.8346 0.1147 0.065 Uiso 1 1 d . . .
H16 H 0.5468 0.8143 0.1654 0.068 Uiso 1 1 d . . .
H17 H 0.6006 0.7011 0.1133 0.068 Uiso 1 1 d . . .
H18 H 0.8644 0.8273 0.0255 0.128 Uiso 1 1 d . . .
H19 H 0.8867 0.8365 -0.1126 0.128 Uiso 1 1 d . . .
H20 H 0.8392 0.9502 -0.0611 0.128 Uiso 1 1 d . . .
H21 H 0.3970 0.4167 0.5088 0.054 Uiso 1 1 d . . .
H22 H 0.2712 0.2679 0.6782 0.062 Uiso 1 1 d . . .
H23 H 0.3182 0.0428 0.4577 0.072 Uiso 1 1 d . . .
H24 H 0.4501 0.1870 0.2876 0.063 Uiso 1 1 d . . .
H25 H 0.0937 0.0686 0.7385 0.095 Uiso 1 1 d . . .
H26 H 0.2063 -0.0273 0.6718 0.095 Uiso 1 1 d . . .
H27 H 0.2900 0.0268 0.7509 0.095 Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0358(3) 0.0472(3) 0.0444(3) -0.0080(2) -0.0085(2) -0.0056(2)
O1 0.0552(10) 0.0534(9) 0.0663(10) -0.0070(8) -0.0265(8) -0.0187(7)
O2 0.0448(9) 0.0751(12) 0.0545(10) -0.0154(8) 0.0029(7) 0.0068(8)
O3 0.1248(19) 0.0767(13) 0.0473(10) 0.0077(10) -0.0163(12) -0.0294(12)
N1 0.0385(9) 0.0465(9) 0.0343(8) -0.0072(7) -0.0080(7) -0.0062(7)
C1 0.0566(14) 0.0632(14) 0.0424(11) -0.0147(10) -0.0134(10) -0.0105(11)
C2 0.0562(15) 0.0772(18) 0.0785(18) -0.0265(14) -0.0175(13) -0.0168(13)
C3 0.0400(12) 0.0627(15) 0.0860(18) -0.0182(13) -0.0189(12) -0.0066(10)
C4 0.0385(10) 0.0433(11) 0.0383(10) -0.0061(8) -0.0048(8) -0.0050(8)
C5 0.0406(11) 0.0441(11) 0.0437(11) -0.0036(9) -0.0106(9) -0.0056(8)
C6 0.0404(11) 0.0458(12) 0.0519(12) -0.0114(9) -0.0124(9) -0.0021(9)
C7 0.0483(13) 0.0663(15) 0.0483(13) -0.0175(11) -0.0083(10) -0.0033(11)
C8 0.0638(15) 0.0526(14) 0.0752(17) -0.0227(12) -0.0203(13) -0.0007(11)
C9 0.0627(14) 0.0480(12) 0.0432(12) 0.0018(10) -0.0148(11) -0.0101(10)
C10 0.0657(15) 0.0504(13) 0.0453(12) -0.0001(10) -0.0087(11) -0.0171(11)
C11 0.0823(18) 0.0439(12) 0.0486(13) -0.0060(10) -0.0010(12) -0.0172(12)
C12 0.086(2) 0.088(2) 0.100(3) 0.0107(19) 0.0119(19) -0.0285(19)
C13 0.0404(10) 0.0412(10) 0.0418(10) -0.0084(8) -0.0145(8) -0.0020(8)
C14 0.0484(12) 0.0445(11) 0.0451(11) -0.0129(9) -0.0158(9) -0.0010(9)
C15 0.0523(13) 0.0563(13) 0.0420(11) -0.0074(10) -0.0140(10) 0.0045(10)
C16 0.0450(12) 0.0502(13) 0.0556(13) 0.0033(10) -0.0161(10) -0.0029(10)
C17 0.0713(16) 0.0377(12) 0.0777(17) -0.0113(11) -0.0283(14) -0.0086(11)
C18 0.0675(15) 0.0427(12) 0.0499(12) -0.0158(10) -0.0199(11) 0.0003(10)
C19 0.0740(19) 0.0703(18) 0.0773(19) 0.0149(15) -0.0156(15) -0.0121(15)

_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 O2 1.4293(17) . ?
S1 O1 1.4344(16) . ?
S1 N1 1.6313(17) . ?
S1 C13 1.769(2) . ?
O3 C11 1.210(3) . ?
N1 C1 1.492(3) . ?
N1 C4 1.511(3) . ?
C1 C2 1.492(4) . ?
C1 H1 0.951(2) . ?
C1 H2 0.960(3) . ?
C2 C3 1.523(4) . ?
C2 H3 0.953(3) . ?
C2 H4 0.980(3) . ?
C3 C4 1.531(3) . ?
C3 H5 0.967(3) . ?
C3 H6 0.959(3) . ?
C4 C5 1.514(3) . ?
C4 H7 0.953(2) . ?
C5 C6 1.340(3) . ?
C5 C9 1.527(3) . ?
C6 C8 1.503(3) . ?
C6 C7 1.507(3) . ?
C7 H8 0.952(2) . ?
C7 H9 0.962(3) . ?
C7 H10 0.950(2) . ?
C8 H11 0.949(3) . ?
C8 H12 0.952(3) . ?
C8 H13 0.958(3) . ?
C9 C10 1.521(3) . ?
C9 H14 0.950(2) . ?
C9 H15 0.952(2) . ?
C10 C11 1.503(3) . ?
C10 H16 0.950(2) . ?
C10 H17 0.952(2) . ?
C11 C12 1.494(5) . ?
C12 H18 0.944(4) . ?
C12 H19 0.955(4) . ?
C12 H20 0.961(4) . ?
C13 C14 1.390(3) . ?
C13 C18 1.395(3) . ?
C14 C15 1.390(3) . ?
C14 H21 0.965(2) . ?
C15 C16 1.380(3) . ?
C15 H22 0.959(2) . ?
C16 C17 1.385(4) . ?
C16 C19 1.513(3) . ?
C17 C18 1.386(3) . ?
C17 H23 0.967(2) . ?
C18 H24 0.956(2) . ?
C19 H25 0.954(3) . ?
C19 H26 0.959(3) . ?
C19 H27 0.949(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
O2 S1 O1 119.79(11) . . ?
O2 S1 N1 106.55(10) . . ?
O1 S1 N1 106.87(10) . . ?
O2 S1 C13 107.95(11) . . ?
O1 S1 C13 107.04(10) . . ?
N1 S1 C13 108.20(9) . . ?
C1 N1 C4 110.23(16) . . ?
C1 N1 S1 117.57(15) . . ?
C4 N1 S1 117.80(13) . . ?
N1 C1 C2 105.12(19) . . ?
N1 C1 H1 110.5(2) . . ?
C2 C1 H1 110.6(2) . . ?
N1 C1 H2 110.05(19) . . ?
C2 C1 H2 112.0(2) . . ?
H1 C1 H2 108.6(2) . . ?
C1 C2 C3 103.6(2) . . ?
C1 C2 H3 111.8(3) . . ?
C3 C2 H3 113.5(3) . . ?
C1 C2 H4 110.2(3) . . ?
C3 C2 H4 111.0(3) . . ?
H3 C2 H4 106.7(2) . . ?
C2 C3 C4 104.78(19) . . ?
C2 C3 H5 110.8(3) . . ?
C4 C3 H5 110.2(2) . . ?
C2 C3 H6 112.9(2) . . ?
C4 C3 H6 110.9(2) . . ?
H5 C3 H6 107.3(2) . . ?
N1 C4 C5 113.91(16) . . ?
N1 C4 C3 102.06(17) . . ?
C5 C4 C3 114.33(17) . . ?
N1 C4 H7 108.49(17) . . ?
C5 C4 H7 109.22(18) . . ?
C3 C4 H7 108.48(19) . . ?
C6 C5 C4 121.58(19) . . ?
C6 C5 C9 123.3(2) . . ?
C4 C5 C9 115.04(18) . . ?
C5 C6 C8 123.2(2) . . ?
C5 C6 C7 124.6(2) . . ?
C8 C6 C7 112.2(2) . . ?
C6 C7 H8 110.2(2) . . ?
C6 C7 H9 109.9(2) . . ?
H8 C7 H9 108.3(2) . . ?
C6 C7 H10 110.5(2) . . ?
H8 C7 H10 109.3(2) . . ?
H9 C7 H10 108.5(2) . . ?
C6 C8 H11 110.3(2) . . ?
C6 C8 H12 109.8(2) . . ?
H11 C8 H12 109.4(3) . . ?
C6 C8 H13 109.8(2) . . ?
H11 C8 H13 108.9(3) . . ?
H12 C8 H13 108.6(3) . . ?
C10 C9 C5 112.79(18) . . ?
C10 C9 H14 108.7(2) . . ?
C5 C9 H14 108.8(2) . . ?
C10 C9 H15 108.5(2) . . ?
C5 C9 H15 108.8(2) . . ?
H14 C9 H15 109.3(2) . . ?
C11 C10 C9 115.4(2) . . ?
C11 C10 H16 108.5(2) . . ?
C9 C10 H16 107.9(2) . . ?
C11 C10 H17 108.0(2) . . ?
C9 C10 H17 107.7(2) . . ?
H16 C10 H17 109.3(2) . . ?
O3 C11 C12 121.7(3) . . ?
O3 C11 C10 122.4(3) . . ?
C12 C11 C10 115.9(3) . . ?
C11 C12 H18 110.6(3) . . ?
C11 C12 H19 109.7(4) . . ?
H18 C12 H19 109.5(4) . . ?
C11 C12 H20 109.7(3) . . ?
H18 C12 H20 109.1(4) . . ?
H19 C12 H20 108.1(3) . . ?
C14 C13 C18 120.2(2) . . ?
C14 C13 S1 119.42(16) . . ?
C18 C13 S1 120.34(17) . . ?
C13 C14 C15 119.3(2) . . ?
C13 C14 H21 120.3(2) . . ?
C15 C14 H21 120.4(2) . . ?
C16 C15 C14 121.5(2) . . ?
C16 C15 H22 119.2(2) . . ?
C14 C15 H22 119.3(2) . . ?
C15 C16 C17 118.2(2) . . ?
C15 C16 C19 120.5(2) . . ?
C17 C16 C19 121.4(2) . . ?
C16 C17 C18 122.1(2) . . ?
C16 C17 H23 119.5(3) . . ?
C18 C17 H23 118.5(3) . . ?
C17 C18 C13 118.7(2) . . ?
C17 C18 H24 120.7(2) . . ?
C13 C18 H24 120.6(2) . . ?
C16 C19 H25 110.3(2) . . ?
C16 C19 H26 109.8(3) . . ?
H25 C19 H26 108.4(3) . . ?
C16 C19 H27 110.3(3) . . ?
H25 C19 H27 109.2(3) . . ?
H26 C19 H27 108.8(3) . . ?

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
O2 S1 N1 C1 43.58(17) . . . . ?
O1 S1 N1 C1 172.76(14) . . . . ?
C13 S1 N1 C1 -72.27(16) . . . . ?
O2 S1 N1 C4 179.31(13) . . . . ?
O1 S1 N1 C4 -51.51(16) . . . . ?
C13 S1 N1 C4 63.46(16) . . . . ?
C4 N1 C1 C2 -11.2(2) . . . . ?
S1 N1 C1 C2 127.60(18) . . . . ?
N1 C1 C2 C3 30.3(2) . . . . ?
C1 C2 C3 C4 -38.6(3) . . . . ?
C1 N1 C4 C5 -136.03(17) . . . . ?
S1 N1 C4 C5 85.23(18) . . . . ?
C1 N1 C4 C3 -12.3(2) . . . . ?
S1 N1 C4 C3 -151.03(15) . . . . ?
C2 C3 C4 N1 30.8(2) . . . . ?
C2 C3 C4 C5 154.3(2) . . . . ?
N1 C4 C5 C6 -135.9(2) . . . . ?
C3 C4 C5 C6 107.3(2) . . . . ?
N1 C4 C5 C9 47.0(2) . . . . ?
C3 C4 C5 C9 -69.8(2) . . . . ?
C4 C5 C6 C8 -177.90(19) . . . . ?
C9 C5 C6 C8 -1.0(3) . . . . ?
C4 C5 C6 C7 3.8(3) . . . . ?
C9 C5 C6 C7 -179.33(19) . . . . ?
C6 C5 C9 C10 75.8(3) . . . . ?
C4 C5 C9 C10 -107.1(2) . . . . ?
C5 C9 C10 C11 -177.73(19) . . . . ?
C9 C10 C11 O3 2.6(3) . . . . ?
C9 C10 C11 C12 -178.1(3) . . . . ?
O2 S1 C13 C14 148.26(17) . . . . ?
O1 S1 C13 C14 18.1(2) . . . . ?
N1 S1 C13 C14 -96.80(18) . . . . ?
O2 S1 C13 C18 -31.7(2) . . . . ?
O1 S1 C13 C18 -161.90(18) . . . . ?
N1 S1 C13 C18 83.24(19) . . . . ?
C18 C13 C14 C15 0.7(3) . . . . ?
S1 C13 C14 C15 -179.28(15) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C15 C16 C17 -1.4(3) . . . . ?
C14 C15 C16 C19 177.5(2) . . . . ?
C15 C16 C17 C18 2.1(4) . . . . ?
C19 C16 C17 C18 -176.8(2) . . . . ?
C16 C17 C18 C13 -1.4(4) . . . . ?
C14 C13 C18 C17 0.0(3) . . . . ?
S1 C13 C18 C17 179.91(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.918
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.918
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.053