# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Org.Biomol.Chem.
_journal_coden_cambridge         0177
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       hans-joachim.knoelker@tu-dresden.de
_publ_contact_author_name        'Joachim Knolker'
loop_
_publ_author_name
'Carsten Borger'
'Micha P. Krahl'
'Olga Kataeva'
'Hans-Joachim Knolker'

data_kno5
_database_code_depnum_ccdc_archive 'CCDC 878261'
#TrackingRef 'kno5.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H18 Cl N O3 S'
_chemical_formula_sum            'C21 H18 Cl N O3 S'
_chemical_formula_weight         399.87

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.270(2)
_cell_length_b                   12.954(2)
_cell_length_c                   13.331(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.90(1)
_cell_angle_gamma                90.00
_cell_volume                     1841.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    198(2)
_cell_measurement_reflns_used    66
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      18.66

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8622
_exptl_absorpt_correction_T_max  0.9503
_exptl_absorpt_process_details   
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.,2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      198(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  KappaCCD
_diffrn_measurement_method       \f
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64231
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         27.03
_reflns_number_total             4022
_reflns_number_gt                2909
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_computing_structure_refinement  
'SHELXL-97 (Sheldrick, 1997), WinGX (Farrugia 1999), PLATON (Spek 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'

_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^)+(0.0408P)^2^+0.3753P] 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_number_reflns         4022
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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 1.01954(15) 0.22972(12) 0.51151(12) 0.0240(4) Uani 1 1 d . . .
C2 C 1.14726(16) 0.22023(13) 0.53000(13) 0.0270(4) Uani 1 1 d . . .
H2A H 1.1890 0.2707 0.5019 0.032 Uiso 1 1 calc R . .
C3 C 1.21641(16) 0.13820(13) 0.58899(13) 0.0278(4) Uani 1 1 d . . .
C4 C 1.15810(16) 0.06463(13) 0.63166(13) 0.0274(4) Uani 1 1 d . . .
H4A H 1.2051 0.0100 0.6737 0.033 Uiso 1 1 calc R . .
C4A C 1.02883(15) 0.07181(12) 0.61201(12) 0.0227(3) Uani 1 1 d . . .
C4B C 0.94263(16) 0.00910(12) 0.64592(12) 0.0248(4) Uani 1 1 d . . .
C5 C 0.96135(19) -0.07867(13) 0.71052(13) 0.0336(4) Uani 1 1 d . . .
H5A H 1.0424 -0.1084 0.7392 0.040 Uiso 1 1 calc R . .
C6 C 0.8596(2) -0.12096(15) 0.73155(15) 0.0410(5) Uani 1 1 d . . .
H6A H 0.8704 -0.1811 0.7744 0.049 Uiso 1 1 calc R . .
C7 C 0.7414(2) -0.07656(15) 0.69077(14) 0.0409(5) Uani 1 1 d . . .
H7A H 0.6732 -0.1068 0.7072 0.049 Uiso 1 1 calc R . .
C8 C 0.72002(18) 0.01056(14) 0.62691(14) 0.0346(4) Uani 1 1 d . . .
H8A H 0.6391 0.0409 0.6001 0.041 Uiso 1 1 calc R . .
C8A C 0.82266(16) 0.05180(12) 0.60370(12) 0.0258(4) Uani 1 1 d . . .
N9 N 0.83084(12) 0.14036(10) 0.54182(10) 0.0247(3) Uani 1 1 d . . .
C9A C 0.95967(15) 0.15205(12) 0.54993(12) 0.0223(3) Uani 1 1 d . . .
O10 O 0.94921(11) 0.31113(9) 0.46116(10) 0.0354(3) Uani 1 1 d . . .
C11 C 1.0010(2) 0.38040(17) 0.4046(2) 0.0562(7) Uani 1 1 d . . .
H11A H 0.9366 0.4296 0.3655 0.084 Uiso 1 1 calc R . .
H11B H 1.0313 0.3417 0.3546 0.084 Uiso 1 1 calc R . .
H11C H 1.0710 0.4179 0.4544 0.084 Uiso 1 1 calc R . .
C12 C 1.35389(17) 0.13018(15) 0.60370(16) 0.0381(5) Uani 1 1 d . . .
H12A H 1.3666 0.1361 0.5338 0.046 Uiso 1 1 calc R . .
H12B H 1.3848 0.0616 0.6335 0.046 Uiso 1 1 calc R . .
Cl12 Cl 1.44357(4) 0.22928(4) 0.69079(4) 0.03587(13) Uani 1 1 d . . .
S13 S 0.71096(4) 0.18799(3) 0.44179(3) 0.02572(11) Uani 1 1 d . . .
O14 O 0.60344(11) 0.12978(9) 0.44266(10) 0.0377(3) Uani 1 1 d . . .
O15 O 0.74516(12) 0.18909(9) 0.34769(9) 0.0339(3) Uani 1 1 d . . .
C16 C 0.69558(14) 0.31455(12) 0.48289(12) 0.0226(3) Uani 1 1 d . . .
C17 C 0.69103(15) 0.39712(13) 0.41563(13) 0.0254(4) Uani 1 1 d . . .
H17A H 0.7005 0.3864 0.3481 0.030 Uiso 1 1 calc R . .
C18 C 0.67248(15) 0.49576(13) 0.44840(13) 0.0258(4) Uani 1 1 d . . .
H18A H 0.6696 0.5528 0.4029 0.031 Uiso 1 1 calc R . .
C19 C 0.65803(14) 0.51226(12) 0.54725(13) 0.0243(4) Uani 1 1 d . . .
C20 C 0.66111(15) 0.42751(13) 0.61203(13) 0.0258(4) Uani 1 1 d . . .
H20A H 0.6496 0.4377 0.6788 0.031 Uiso 1 1 calc R . .
C21 C 0.68050(15) 0.32890(13) 0.58141(13) 0.0254(4) Uani 1 1 d . . .
H21A H 0.6835 0.2718 0.6269 0.030 Uiso 1 1 calc R . .
C22 C 0.63903(17) 0.61934(13) 0.58383(14) 0.0307(4) Uani 1 1 d . . .
H22A H 0.6047 0.6643 0.5220 0.046 Uiso 1 1 calc R . .
H22B H 0.7196 0.6470 0.6288 0.046 Uiso 1 1 calc R . .
H22C H 0.5804 0.6163 0.6243 0.046 Uiso 1 1 calc R . .

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 0.0254(9) 0.0229(8) 0.0234(8) 0.0018(7) 0.0074(7) 0.0032(7)
C2 0.0271(9) 0.0241(9) 0.0303(9) -0.0013(7) 0.0101(7) -0.0013(7)
C3 0.0234(9) 0.0273(9) 0.0289(9) -0.0076(7) 0.0031(7) 0.0018(7)
C4 0.0273(9) 0.0220(8) 0.0258(8) -0.0026(7) -0.0010(7) 0.0049(7)
C4A 0.0288(9) 0.0185(8) 0.0175(7) -0.0016(6) 0.0029(6) 0.0014(7)
C4B 0.0342(9) 0.0203(8) 0.0181(8) -0.0027(6) 0.0059(7) -0.0004(7)
C5 0.0481(12) 0.0253(9) 0.0237(9) 0.0024(7) 0.0063(8) 0.0008(8)
C6 0.0646(14) 0.0302(10) 0.0284(10) 0.0049(8) 0.0156(10) -0.0066(10)
C7 0.0572(13) 0.0391(11) 0.0339(10) -0.0017(8) 0.0250(10) -0.0145(10)
C8 0.0388(10) 0.0358(10) 0.0342(10) -0.0014(8) 0.0188(8) -0.0035(8)
C8A 0.0361(10) 0.0205(8) 0.0215(8) -0.0008(6) 0.0102(7) -0.0020(7)
N9 0.0232(7) 0.0227(7) 0.0271(7) 0.0046(6) 0.0069(6) 0.0028(6)
C9A 0.0231(8) 0.0225(8) 0.0204(8) -0.0012(6) 0.0058(6) 0.0015(7)
O10 0.0285(7) 0.0306(7) 0.0495(8) 0.0214(6) 0.0157(6) 0.0071(5)
C11 0.0450(13) 0.0488(14) 0.0821(17) 0.0399(12) 0.0307(12) 0.0121(11)
C12 0.0265(10) 0.0318(10) 0.0506(12) -0.0111(9) 0.0052(8) 0.0019(8)
Cl12 0.0289(2) 0.0399(3) 0.0344(2) 0.00112(19) 0.00419(18) -0.00813(19)
S13 0.0244(2) 0.0225(2) 0.0262(2) -0.00141(16) 0.00269(16) 0.00238(17)
O14 0.0260(7) 0.0293(7) 0.0499(8) -0.0008(6) 0.0015(6) -0.0044(5)
O15 0.0442(8) 0.0312(7) 0.0229(6) -0.0019(5) 0.0060(5) 0.0103(6)
C16 0.0186(8) 0.0222(8) 0.0253(8) -0.0010(7) 0.0048(6) 0.0020(7)
C17 0.0244(8) 0.0297(9) 0.0222(8) 0.0003(7) 0.0078(7) 0.0023(7)
C18 0.0255(9) 0.0262(9) 0.0262(9) 0.0033(7) 0.0092(7) 0.0002(7)
C19 0.0177(8) 0.0261(9) 0.0279(8) -0.0035(7) 0.0056(7) 0.0001(7)
C20 0.0255(9) 0.0309(9) 0.0220(8) -0.0020(7) 0.0091(7) 0.0011(7)
C21 0.0246(9) 0.0265(9) 0.0241(8) 0.0040(7) 0.0067(7) 0.0016(7)
C22 0.0308(10) 0.0268(9) 0.0359(10) -0.0042(7) 0.0127(8) -0.0003(7)

_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 O10 1.3587(19) . ?
C1 C2 1.385(2) . ?
C1 C9A 1.398(2) . ?
C2 C3 1.399(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.381(2) . ?
C3 C12 1.501(2) . ?
C4 C4A 1.397(2) . ?
C4 H4A 0.9500 . ?
C4A C9A 1.398(2) . ?
C4A C4B 1.447(2) . ?
C4B C8A 1.399(2) . ?
C4B C5 1.401(2) . ?
C5 C6 1.379(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.389(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.387(3) . ?
C7 H7A 0.9500 . ?
C8 C8A 1.397(2) . ?
C8 H8A 0.9500 . ?
C8A N9 1.433(2) . ?
N9 C9A 1.429(2) . ?
N9 S13 1.6784(14) . ?
O10 C11 1.414(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Cl12 1.8047(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
S13 O15 1.4267(13) . ?
S13 O14 1.4305(13) . ?
S13 C16 1.7548(17) . ?
C16 C17 1.386(2) . ?
C16 C21 1.390(2) . ?
C17 C18 1.388(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.396(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.390(2) . ?
C19 C22 1.508(2) . ?
C20 C21 1.380(2) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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
O10 C1 C2 124.28(15) . . ?
O10 C1 C9A 117.78(14) . . ?
C2 C1 C9A 117.91(15) . . ?
C1 C2 C3 121.67(16) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
C4 C3 C2 120.20(16) . . ?
C4 C3 C12 120.49(16) . . ?
C2 C3 C12 119.30(16) . . ?
C3 C4 C4A 118.90(15) . . ?
C3 C4 H4A 120.5 . . ?
C4A C4 H4A 120.5 . . ?
C4 C4A C9A 120.53(15) . . ?
C4 C4A C4B 131.99(15) . . ?
C9A C4A C4B 107.48(14) . . ?
C8A C4B C5 120.11(16) . . ?
C8A C4B C4A 108.16(14) . . ?
C5 C4B C4A 131.71(16) . . ?
C6 C5 C4B 118.55(18) . . ?
C6 C5 H5A 120.7 . . ?
C4B C5 H5A 120.7 . . ?
C5 C6 C7 120.71(18) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C8 C7 C6 122.08(18) . . ?
C8 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
C7 C8 C8A 117.08(18) . . ?
C7 C8 H8A 121.5 . . ?
C8A C8 H8A 121.5 . . ?
C8 C8A C4B 121.43(16) . . ?
C8 C8A N9 130.23(16) . . ?
C4B C8A N9 108.30(14) . . ?
C9A N9 C8A 107.13(13) . . ?
C9A N9 S13 123.91(11) . . ?
C8A N9 S13 124.49(11) . . ?
C1 C9A C4A 120.62(15) . . ?
C1 C9A N9 130.39(14) . . ?
C4A C9A N9 108.91(14) . . ?
C1 O10 C11 118.71(14) . . ?
O10 C11 H11A 109.5 . . ?
O10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C12 Cl12 111.97(12) . . ?
C3 C12 H12A 109.2 . . ?
Cl12 C12 H12A 109.2 . . ?
C3 C12 H12B 109.2 . . ?
Cl12 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O15 S13 O14 118.90(8) . . ?
O15 S13 N9 108.96(7) . . ?
O14 S13 N9 105.41(7) . . ?
O15 S13 C16 110.32(8) . . ?
O14 S13 C16 108.68(8) . . ?
N9 S13 C16 103.35(7) . . ?
C17 C16 C21 121.17(15) . . ?
C17 C16 S13 120.38(13) . . ?
C21 C16 S13 118.33(12) . . ?
C16 C17 C18 118.99(15) . . ?
C16 C17 H17A 120.5 . . ?
C18 C17 H17A 120.5 . . ?
C17 C18 C19 120.91(15) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C20 C19 C18 118.59(15) . . ?
C20 C19 C22 120.20(15) . . ?
C18 C19 C22 121.21(15) . . ?
C21 C20 C19 121.45(15) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C20 C21 C16 118.87(15) . . ?
C20 C21 H21A 120.6 . . ?
C16 C21 H21A 120.6 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
O10 C1 C2 C3 175.32(15) . . . . ?
C9A C1 C2 C3 -2.6(2) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
C1 C2 C3 C12 178.18(15) . . . . ?
C2 C3 C4 C4A 2.0(2) . . . . ?
C12 C3 C4 C4A -176.91(15) . . . . ?
C3 C4 C4A C9A 0.2(2) . . . . ?
C3 C4 C4A C4B -179.00(16) . . . . ?
C4 C4A C4B C8A 179.48(16) . . . . ?
C9A C4A C4B C8A 0.24(18) . . . . ?
C4 C4A C4B C5 0.8(3) . . . . ?
C9A C4A C4B C5 -178.45(16) . . . . ?
C8A C4B C5 C6 -0.3(2) . . . . ?
C4A C4B C5 C6 178.23(17) . . . . ?
C4B C5 C6 C7 -0.9(3) . . . . ?
C5 C6 C7 C8 0.7(3) . . . . ?
C6 C7 C8 C8A 0.8(3) . . . . ?
C7 C8 C8A C4B -2.1(3) . . . . ?
C7 C8 C8A N9 -179.36(16) . . . . ?
C5 C4B C8A C8 1.9(2) . . . . ?
C4A C4B C8A C8 -176.99(15) . . . . ?
C5 C4B C8A N9 179.70(14) . . . . ?
C4A C4B C8A N9 0.83(17) . . . . ?
C8 C8A N9 C9A 176.00(17) . . . . ?
C4B C8A N9 C9A -1.56(17) . . . . ?
C8 C8A N9 S13 -27.1(2) . . . . ?
C4B C8A N9 S13 155.37(12) . . . . ?
O10 C1 C9A C4A -173.26(14) . . . . ?
C2 C1 C9A C4A 4.8(2) . . . . ?
O10 C1 C9A N9 2.9(3) . . . . ?
C2 C1 C9A N9 -179.02(15) . . . . ?
C4 C4A C9A C1 -3.7(2) . . . . ?
C4B C4A C9A C1 175.66(14) . . . . ?
C4 C4A C9A N9 179.43(14) . . . . ?
C4B C4A C9A N9 -1.22(17) . . . . ?
C8A N9 C9A C1 -174.76(16) . . . . ?
S13 N9 C9A C1 28.1(2) . . . . ?
C8A N9 C9A C4A 1.73(17) . . . . ?
S13 N9 C9A C4A -155.37(12) . . . . ?
C2 C1 O10 C11 13.7(3) . . . . ?
C9A C1 O10 C11 -168.31(18) . . . . ?
C4 C3 C12 Cl12 -110.38(17) . . . . ?
C2 C3 C12 Cl12 70.7(2) . . . . ?
C9A N9 S13 O15 30.92(15) . . . . ?
C8A N9 S13 O15 -122.26(13) . . . . ?
C9A N9 S13 O14 159.59(13) . . . . ?
C8A N9 S13 O14 6.41(15) . . . . ?
C9A N9 S13 C16 -86.40(14) . . . . ?
C8A N9 S13 C16 120.42(14) . . . . ?
O15 S13 C16 C17 13.01(16) . . . . ?
O14 S13 C16 C17 -119.00(14) . . . . ?
N9 S13 C16 C17 129.38(13) . . . . ?
O15 S13 C16 C21 -170.84(12) . . . . ?
O14 S13 C16 C21 57.15(14) . . . . ?
N9 S13 C16 C21 -54.47(14) . . . . ?
C21 C16 C17 C18 0.7(2) . . . . ?
S13 C16 C17 C18 176.78(12) . . . . ?
C16 C17 C18 C19 -0.3(2) . . . . ?
C17 C18 C19 C20 -0.8(2) . . . . ?
C17 C18 C19 C22 179.43(16) . . . . ?
C18 C19 C20 C21 1.3(2) . . . . ?
C22 C19 C20 C21 -178.87(16) . . . . ?
C19 C20 C21 C16 -0.8(2) . . . . ?
C17 C16 C21 C20 -0.2(2) . . . . ?
S13 C16 C21 C20 -176.32(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.03
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.050