# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182

_publ_section_title              
;Asymmetric Synthesis of beta-Lactams Using Chiral-Memory Effect on
Photochemical gamma-Hydrogen Abstraction by Thiocarbonyl Group
;
_publ_contact_author_name        'Prof. Masami Sakamoto'
_publ_contact_author_email       SAKAMOTOM@FACULTY.CHIBA-U.JP
loop_
_publ_author_name
M.Sakamoto
H.Kawanishi
T.Mino
T.Fujita

# Attachment 'Beta_Lactam_4a.cif'

data_saka38_p212121
_database_code_depnum_ccdc_archive 'CCDC 674730'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H21 N O2 S'
_chemical_formula_weight         387.48

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'
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   P2(1)2(1)2(1)

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                   8.7396(9)
_cell_length_b                   12.0093(13)
_cell_length_c                   19.410(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2037.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    5046
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.98

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9355
_exptl_absorpt_correction_T_max  0.9738
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173
_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  'APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11591
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         28.39
_reflns_number_total             4698
_reflns_number_gt                4274
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.0510P)^2^+0.4423P] 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    constr
_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   -0.01(7)
_refine_ls_number_reflns         4698
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.4696(2) 1.05025(16) 0.91802(9) 0.0347(4) Uani 1 1 d . . .
C2 C 0.5465(2) 1.09771(14) 0.98205(9) 0.0324(4) Uani 1 1 d . . .
C3 C 0.66921(19) 1.00002(13) 0.96928(9) 0.0268(3) Uani 1 1 d . . .
C4 C 0.4549(2) 1.08348(16) 1.04774(10) 0.0409(5) Uani 1 1 d . . .
C5 C 0.5123(4) 1.1273(2) 1.10959(11) 0.0634(7) Uani 1 1 d . . .
H5 H 0.6058 1.1677 1.1095 0.076 Uiso 1 1 calc R . .
C6 C 0.4340(5) 1.1120(3) 1.17047(14) 0.0808(10) Uani 1 1 d . . .
H6 H 0.4745 1.1415 1.2121 0.097 Uiso 1 1 calc R . .
C7 C 0.3020(4) 1.0560(3) 1.17174(15) 0.0815(11) Uani 1 1 d . . .
H7 H 0.2505 1.0452 1.2143 0.098 Uiso 1 1 calc R . .
C8 C 0.2395(3) 1.0139(3) 1.11213(19) 0.0809(10) Uani 1 1 d . . .
H8 H 0.1440 0.9762 1.1133 0.097 Uiso 1 1 calc R . .
C9 C 0.3186(3) 1.0272(2) 1.04881(13) 0.0558(6) Uani 1 1 d . . .
H9 H 0.2774 0.9973 1.0075 0.067 Uiso 1 1 calc R . .
C10 C 0.6025(3) 1.21752(15) 0.97260(12) 0.0482(6) Uani 1 1 d . . .
H10A H 0.5153 1.2686 0.9754 0.072 Uiso 1 1 calc R . .
H10B H 0.6517 1.2250 0.9275 0.072 Uiso 1 1 calc R . .
H10C H 0.6764 1.2356 1.0089 0.072 Uiso 1 1 calc R . .
C11 C 0.6896(2) 0.91694(15) 1.02740(9) 0.0319(4) Uani 1 1 d . . .
C12 C 0.7843(3) 0.9430(2) 1.08299(11) 0.0497(5) Uani 1 1 d . . .
H12 H 0.8395 1.0112 1.0832 0.060 Uiso 1 1 calc R . .
C13 C 0.7981(3) 0.8702(3) 1.13791(14) 0.0703(8) Uani 1 1 d . . .
H13 H 0.8619 0.8889 1.1758 0.084 Uiso 1 1 calc R . .
C14 C 0.7201(3) 0.7711(3) 1.13772(15) 0.0706(8) Uani 1 1 d . . .
H14 H 0.7308 0.7208 1.1752 0.085 Uiso 1 1 calc R . .
C15 C 0.6258(3) 0.7443(2) 1.08300(13) 0.0576(6) Uani 1 1 d . . .
H15 H 0.5721 0.6756 1.0830 0.069 Uiso 1 1 calc R . .
C16 C 0.6091(2) 0.81712(16) 1.02807(11) 0.0401(4) Uani 1 1 d . . .
H16 H 0.5428 0.7988 0.9910 0.048 Uiso 1 1 calc R . .
C17 C 0.8462(2) 1.09172(15) 0.85602(10) 0.0373(4) Uani 1 1 d . . .
C18 C 0.9978(3) 1.0878(2) 0.81949(13) 0.0603(7) Uani 1 1 d . . .
H18A H 1.0133 1.0134 0.7999 0.090 Uiso 1 1 calc R . .
H18B H 1.0801 1.1041 0.8523 0.090 Uiso 1 1 calc R . .
H18C H 0.9990 1.1433 0.7825 0.090 Uiso 1 1 calc R . .
C19 C 0.6054(2) 0.89006(15) 0.85676(9) 0.0319(4) Uani 1 1 d . . .
C20 C 0.7220(2) 0.81270(16) 0.86297(10) 0.0374(4) Uani 1 1 d . . .
H20 H 0.7789 0.8075 0.9045 0.045 Uiso 1 1 calc R . .
C21 C 0.7550(3) 0.74273(18) 0.80795(12) 0.0483(5) Uani 1 1 d . . .
H21 H 0.8367 0.6909 0.8116 0.058 Uiso 1 1 calc R . .
C22 C 0.6704(3) 0.7477(2) 0.74820(12) 0.0573(6) Uani 1 1 d . . .
H22 H 0.6917 0.6983 0.7112 0.069 Uiso 1 1 calc R . .
C23 C 0.5552(3) 0.8246(3) 0.74258(12) 0.0612(7) Uani 1 1 d . . .
H23 H 0.4967 0.8280 0.7014 0.073 Uiso 1 1 calc R . .
C24 C 0.5223(2) 0.8973(2) 0.79582(10) 0.0465(5) Uani 1 1 d . . .
H24 H 0.4440 0.9515 0.7908 0.056 Uiso 1 1 calc R . .
N1 N 0.57285(15) 0.96426(12) 0.91150(7) 0.0279(3) Uani 1 1 d . . .
O1 O 0.35816(17) 1.07453(13) 0.88455(8) 0.0518(4) Uani 1 1 d . . .
O2 O 0.72936(18) 1.12318(12) 0.83040(7) 0.0455(4) Uani 1 1 d . . .
S1 S 0.86464(5) 1.03974(4) 0.94267(2) 0.03365(11) Uani 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
C1 0.0307(8) 0.0372(9) 0.0361(8) 0.0112(8) 0.0049(7) 0.0076(8)
C2 0.0350(9) 0.0274(8) 0.0349(9) 0.0020(7) 0.0066(7) 0.0063(7)
C3 0.0251(8) 0.0270(7) 0.0283(8) -0.0008(6) 0.0022(6) -0.0008(6)
C4 0.0462(11) 0.0339(9) 0.0424(10) 0.0091(8) 0.0161(9) 0.0170(8)
C5 0.097(2) 0.0509(13) 0.0420(11) -0.0024(10) 0.0211(13) 0.0070(14)
C6 0.126(3) 0.0696(18) 0.0466(14) 0.0029(13) 0.0344(17) 0.022(2)
C7 0.094(2) 0.092(2) 0.0580(17) 0.0308(16) 0.0403(17) 0.049(2)
C8 0.0458(14) 0.087(2) 0.110(3) 0.0561(19) 0.0286(15) 0.0208(14)
C9 0.0417(11) 0.0631(14) 0.0625(14) 0.0289(12) 0.0132(10) 0.0130(11)
C10 0.0630(15) 0.0271(9) 0.0547(12) 0.0011(8) 0.0214(11) 0.0046(9)
C11 0.0288(8) 0.0353(9) 0.0316(9) 0.0038(7) 0.0009(7) 0.0077(7)
C12 0.0489(12) 0.0598(14) 0.0404(10) 0.0071(10) -0.0100(9) -0.0021(11)
C13 0.0590(15) 0.103(2) 0.0494(14) 0.0270(14) -0.0147(12) 0.0011(16)
C14 0.0494(14) 0.094(2) 0.0689(17) 0.0505(15) 0.0012(13) 0.0121(14)
C15 0.0458(13) 0.0525(13) 0.0745(15) 0.0295(12) 0.0132(12) 0.0049(11)
C16 0.0351(10) 0.0373(10) 0.0480(11) 0.0088(8) 0.0054(9) 0.0020(8)
C17 0.0384(10) 0.0333(9) 0.0402(10) -0.0017(8) 0.0098(8) -0.0061(8)
C18 0.0481(14) 0.0750(17) 0.0578(14) 0.0042(13) 0.0231(11) -0.0036(12)
C19 0.0286(9) 0.0342(9) 0.0328(8) -0.0035(7) 0.0004(7) -0.0055(7)
C20 0.0366(10) 0.0371(10) 0.0385(10) -0.0051(8) 0.0001(8) 0.0002(8)
C21 0.0489(13) 0.0410(11) 0.0551(13) -0.0131(10) 0.0084(10) 0.0022(10)
C22 0.0563(15) 0.0657(15) 0.0500(13) -0.0292(11) 0.0070(11) -0.0117(12)
C23 0.0516(14) 0.0901(19) 0.0419(12) -0.0217(12) -0.0076(11) -0.0046(13)
C24 0.0358(10) 0.0640(14) 0.0396(10) -0.0094(10) -0.0082(8) 0.0025(10)
N1 0.0231(6) 0.0313(7) 0.0294(7) -0.0002(6) -0.0018(5) 0.0022(6)
O1 0.0401(8) 0.0669(10) 0.0482(8) 0.0137(7) -0.0055(7) 0.0208(7)
O2 0.0468(9) 0.0476(8) 0.0420(8) 0.0114(6) 0.0068(7) -0.0017(7)
S1 0.0272(2) 0.0370(2) 0.0368(2) -0.00373(19) 0.00082(18) -0.00505(18)

_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 O1 1.206(2) . ?
C1 N1 1.377(2) . ?
C1 C2 1.523(3) . ?
C2 C4 1.515(2) . ?
C2 C10 1.531(3) . ?
C2 C3 1.609(2) . ?
C3 N1 1.467(2) . ?
C3 C11 1.517(2) . ?
C3 S1 1.8470(17) . ?
C4 C9 1.369(3) . ?
C4 C5 1.404(3) . ?
C5 C6 1.378(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.336(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.390(3) . ?
C11 C12 1.395(3) . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 O2 1.197(3) . ?
C17 C18 1.503(3) . ?
C17 S1 1.801(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.384(3) . ?
C19 C24 1.391(3) . ?
C19 N1 1.416(2) . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?

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 C1 N1 131.36(19) . . ?
O1 C1 C2 134.82(18) . . ?
N1 C1 C2 93.81(13) . . ?
C4 C2 C1 114.29(16) . . ?
C4 C2 C10 112.07(15) . . ?
C1 C2 C10 113.26(16) . . ?
C4 C2 C3 113.55(14) . . ?
C1 C2 C3 84.00(12) . . ?
C10 C2 C3 116.98(16) . . ?
N1 C3 C11 116.34(14) . . ?
N1 C3 C2 87.05(12) . . ?
C11 C3 C2 116.33(14) . . ?
N1 C3 S1 113.13(11) . . ?
C11 C3 S1 105.61(11) . . ?
C2 C3 S1 118.11(11) . . ?
C9 C4 C5 118.9(2) . . ?
C9 C4 C2 121.9(2) . . ?
C5 C4 C2 119.2(2) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C4 C9 C8 119.5(3) . . ?
C4 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 119.12(18) . . ?
C16 C11 C3 120.97(16) . . ?
C12 C11 C3 119.82(17) . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
O2 C17 C18 124.47(19) . . ?
O2 C17 S1 124.98(15) . . ?
C18 C17 S1 110.54(16) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.02(18) . . ?
C20 C19 N1 120.35(16) . . ?
C24 C19 N1 119.60(17) . . ?
C19 C20 C21 119.47(19) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 121.2(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 119.2(2) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 H24 120.4 . . ?
C1 N1 C19 132.28(15) . . ?
C1 N1 C3 94.96(13) . . ?
C19 N1 C3 129.99(14) . . ?
C17 S1 C3 105.55(9) . . ?

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
O1 C1 C2 C4 68.6(3) . . . . ?
N1 C1 C2 C4 -110.03(15) . . . . ?
O1 C1 C2 C10 -61.4(3) . . . . ?
N1 C1 C2 C10 119.97(17) . . . . ?
O1 C1 C2 C3 -178.2(2) . . . . ?
N1 C1 C2 C3 3.14(12) . . . . ?
C4 C2 C3 N1 110.97(17) . . . . ?
C1 C2 C3 N1 -2.94(12) . . . . ?
C10 C2 C3 N1 -116.03(17) . . . . ?
C4 C2 C3 C11 -7.1(2) . . . . ?
C1 C2 C3 C11 -120.99(15) . . . . ?
C10 C2 C3 C11 125.92(18) . . . . ?
C4 C2 C3 S1 -134.29(15) . . . . ?
C1 C2 C3 S1 111.79(13) . . . . ?
C10 C2 C3 S1 -1.3(2) . . . . ?
C1 C2 C4 C9 3.3(2) . . . . ?
C10 C2 C4 C9 133.9(2) . . . . ?
C3 C2 C4 C9 -90.8(2) . . . . ?
C1 C2 C4 C5 -177.94(18) . . . . ?
C10 C2 C4 C5 -47.3(3) . . . . ?
C3 C2 C4 C5 88.0(2) . . . . ?
C9 C4 C5 C6 1.2(4) . . . . ?
C2 C4 C5 C6 -177.6(2) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
C6 C7 C8 C9 1.9(4) . . . . ?
C5 C4 C9 C8 -0.4(3) . . . . ?
C2 C4 C9 C8 178.38(19) . . . . ?
C7 C8 C9 C4 -1.1(4) . . . . ?
N1 C3 C11 C16 -5.8(2) . . . . ?
C2 C3 C11 C16 94.6(2) . . . . ?
S1 C3 C11 C16 -132.23(15) . . . . ?
N1 C3 C11 C12 177.58(17) . . . . ?
C2 C3 C11 C12 -82.0(2) . . . . ?
S1 C3 C11 C12 51.2(2) . . . . ?
C16 C11 C12 C13 0.3(3) . . . . ?
C3 C11 C12 C13 176.9(2) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C15 C16 C11 1.1(3) . . . . ?
C12 C11 C16 C15 -1.1(3) . . . . ?
C3 C11 C16 C15 -177.76(18) . . . . ?
C24 C19 C20 C21 0.1(3) . . . . ?
N1 C19 C20 C21 -178.20(18) . . . . ?
C19 C20 C21 C22 -1.7(3) . . . . ?
C20 C21 C22 C23 1.7(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 C19 -1.7(4) . . . . ?
C20 C19 C24 C23 1.6(3) . . . . ?
N1 C19 C24 C23 179.9(2) . . . . ?
O1 C1 N1 C19 15.9(3) . . . . ?
C2 C1 N1 C19 -165.37(17) . . . . ?
O1 C1 N1 C3 177.9(2) . . . . ?
C2 C1 N1 C3 -3.44(14) . . . . ?
C20 C19 N1 C1 177.21(18) . . . . ?
C24 C19 N1 C1 -1.1(3) . . . . ?
C20 C19 N1 C3 21.0(3) . . . . ?
C24 C19 N1 C3 -157.27(18) . . . . ?
C11 C3 N1 C1 121.29(15) . . . . ?
C2 C3 N1 C1 3.25(13) . . . . ?
S1 C3 N1 C1 -116.16(12) . . . . ?
C11 C3 N1 C19 -76.1(2) . . . . ?
C2 C3 N1 C19 165.83(17) . . . . ?
S1 C3 N1 C19 46.4(2) . . . . ?
O2 C17 S1 C3 19.3(2) . . . . ?
C18 C17 S1 C3 -159.43(15) . . . . ?
N1 C3 S1 C17 29.77(14) . . . . ?
C11 C3 S1 C17 158.11(11) . . . . ?
C2 C3 S1 C17 -69.71(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.037