data_shelxl 
 
_audit_creation_method            SHELXL-97 
_publ_section_references
;
CrystalClear, Rigaku Corp., (1999)
Altomare, A., M. Burla, M. Camalli, G. Cascarano, C. Giacovazzo
A. Guagliardi, A. Moliterni, G. Polidori & R. Spagna.
(1999) J. Appl. Cryst. 32, 115-119.
Sheldrick, G.M. SHELXL97. Program for crystal structure refinement.
University of Gottingen, Germany, 1997.
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C22 H17 N O3 S' 
_chemical_formula_weight          375.43 
 
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                 monoclinic
_symmetry_space_group_name_H-M        'P 21/c     '
_symmetry_Int_Tables_number                14
 
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                    16.6026(13) 
_cell_length_b                    17.9592(13) 
_cell_length_c                    12.9034(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  108.505(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      3648.5(5) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     143(1)  
_exptl_crystal_size_max           0.40 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.04 

_exptl_crystal_density_diffrn     1.367 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1568 
_exptl_absorpt_coefficient_mu     0.200 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_process_details 
;  Shape and scale corrections using equivalent reflections.
   Shape function based on spherical harmonics.
   Highest even and odd order for spherical harmonics:  4  and  3
   Laue group:  mmm
   Friedel opposites are equivalent.
;
_exptl_absorpt_correction_T_max         1.0000
_exptl_absorpt_correction_T_min         0.8501
_diffrn_ambient_temperature       143(1) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'rotating anode' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'CCD Area Detector'
_diffrn_measurement_device_type   'Rigaku Mercury' 
_diffrn_measurement_method        'phi and omega rotations'
_diffrn_reflns_number             23317 
_diffrn_reflns_av_R_equivalents   0.0311 
_diffrn_reflns_av_sigmaI/netI     0.0349 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          2.59 
_diffrn_reflns_theta_max          25.02 
_reflns_number_total              6411 
_reflns_number_gt                 5197 
_reflns_threshold_expression      >2sigma(I) 
_computing_data_collection        'CrystalClear (Rigaku, 1999)' 
_computing_data_reduction         'CrystalClear (Rigaku, 1999)' 
_computing_structure_solution     'SIR97 (Altomare, 1999)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_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^)+(0.0530P)^2^+1.4809P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6411 
_refine_ls_number_parameters      488 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0562 
_refine_ls_R_factor_gt            0.0426 
_refine_ls_wR_factor_ref          0.1098 
_refine_ls_wR_factor_gt           0.0992 
_refine_ls_goodness_of_fit_ref    1.067 
_refine_ls_restrained_S_all       1.067 
_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_symetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
C1 C 0.62976(13) 0.76591(12) 0.91913(18) 0.0307(5) Uani 1 1 d . . . 
C2 C 0.68820(13) 0.82367(12) 0.98610(19) 0.0344(5) Uani 1 1 d . . . 
H2a H 0.6802 0.8290 1.0570 0.046 Uiso 1 1 calc R . . 
H2b H 0.6785 0.8715 0.9493 0.046 Uiso 1 1 calc R . . 
C3 C 0.77758(13) 0.79452(11) 0.99803(17) 0.0271(5) Uani 1 1 d . . . 
H3 H 0.7899 0.7551 1.0533 0.036 Uiso 1 1 calc R . . 
C4 C 0.76463(11) 0.75548(11) 0.88446(16) 0.0225(4) Uani 1 1 d . . . 
C5 C 0.81277(12) 0.68296(11) 0.88781(16) 0.0241(4) Uani 1 1 d . . . 
C6 C 0.89967(13) 0.67075(12) 0.93139(18) 0.0313(5) Uani 1 1 d . . . 
H6 H 0.9358 0.7091 0.9662 0.042 Uiso 1 1 calc R . . 
C7 C 0.93194(13) 0.60051(13) 0.9223(2) 0.0367(5) Uani 1 1 d . . . 
H7 H 0.9901 0.5922 0.9516 0.049 Uiso 1 1 calc R . . 
C8 C 0.87952(14) 0.54285(12) 0.8708(2) 0.0367(5) Uani 1 1 d . . . 
H8 H 0.9029 0.4967 0.8645 0.049 Uiso 1 1 calc R . . 
C9 C 0.79252(14) 0.55306(12) 0.82853(18) 0.0307(5) Uani 1 1 d . . . 
H9 H 0.7566 0.5143 0.7948 0.041 Uiso 1 1 calc R . . 
C10 C 0.76095(12) 0.62345(11) 0.83836(16) 0.0247(4) Uani 1 1 d . . . 
C11 C 0.84719(13) 0.85233(12) 1.03742(17) 0.0286(5) Uani 1 1 d . . . 
C12 C 0.83898(14) 0.92403(12) 0.99313(18) 0.0324(5) Uani 1 1 d . . . 
H12 H 0.7909 0.9366 0.9354 0.043 Uiso 1 1 calc R . . 
C13 C 0.90219(15) 0.97650(13) 1.0349(2) 0.0394(6) Uani 1 1 d . . . 
H13 H 0.8965 1.0238 1.0042 0.052 Uiso 1 1 calc R . . 
C14 C 0.97343(16) 0.95924(14) 1.1215(2) 0.0464(6) Uani 1 1 d . . . 
H14 H 1.0155 0.9948 1.1491 0.062 Uiso 1 1 calc R . . 
C15 C 0.98194(16) 0.88903(16) 1.1668(2) 0.0478(6) Uani 1 1 d . . . 
H15 H 1.0296 0.8772 1.2256 0.064 Uiso 1 1 calc R . . 
C16 C 0.91893(14) 0.83566(14) 1.12450(18) 0.0375(5) Uani 1 1 d . . . 
H16 H 0.9252 0.7883 1.1551 0.050 Uiso 1 1 calc R . . 
C17 C 0.77560(12) 0.80742(10) 0.79540(16) 0.0224(4) Uani 1 1 d . . . 
C18 C 0.70690(13) 0.83843(12) 0.71581(17) 0.0285(5) Uani 1 1 d . . . 
H18 H 0.6521 0.8262 0.7142 0.038 Uiso 1 1 calc R . . 
C19 C 0.71832(14) 0.88718(12) 0.63885(18) 0.0343(5) Uani 1 1 d . . . 
H19 H 0.6714 0.9077 0.5866 0.046 Uiso 1 1 calc R . . 
C20 C 0.79952(14) 0.90567(12) 0.63920(18) 0.0326(5) Uani 1 1 d . . . 
H20 H 0.8074 0.9387 0.5878 0.043 Uiso 1 1 calc R . . 
C21 C 0.86857(14) 0.87431(12) 0.71701(18) 0.0310(5) Uani 1 1 d . . . 
H21 H 0.9232 0.8860 0.7174 0.041 Uiso 1 1 calc R . . 
C22 C 0.85715(13) 0.82568(11) 0.79440(17) 0.0267(5) Uani 1 1 d . . . 
H22 H 0.9042 0.8050 0.8462 0.036 Uiso 1 1 calc R . . 
N1 N 0.67458(10) 0.73073(9) 0.85760(14) 0.0238(4) Uani 1 1 d . . . 
O1 O 0.55770(9) 0.75047(9) 0.91331(15) 0.0436(4) Uani 1 1 d . . . 
O2 O 0.61307(9) 0.65302(8) 0.68682(12) 0.0327(3) Uani 1 1 d . . . 
O3 O 0.61036(8) 0.60266(8) 0.86139(12) 0.0294(3) Uani 1 1 d . . . 
S1 S 0.65288(3) 0.64652(3) 0.80206(4) 0.02316(14) Uani 1 1 d . . . 
C1' C 0.12398(13) 0.73835(12) 0.38386(17) 0.0290(5) Uani 1 1 d . . . 
C2' C 0.16542(12) 0.67489(12) 0.34315(18) 0.0292(5) Uani 1 1 d . . . 
H2a' H 0.1408 0.6691 0.2647 0.039 Uiso 1 1 calc R . . 
H2b' H 0.1593 0.6285 0.3784 0.039 Uiso 1 1 calc R . . 
C3' C 0.25914(12) 0.69788(11) 0.37420(16) 0.0245(4) Uani 1 1 d . . . 
H3' H 0.2629 0.7360 0.3216 0.033 Uiso 1 1 calc R . . 
C4' C 0.27362(11) 0.73862(11) 0.48674(16) 0.0225(4) Uani 1 1 d . . . 
C5' C 0.33490(12) 0.80413(11) 0.50753(16) 0.0229(4) Uani 1 1 d . . . 
C6' C 0.41939(12) 0.80371(12) 0.51022(17) 0.0270(5) Uani 1 1 d . . . 
H6' H 0.4451 0.7599 0.4986 0.036 Uiso 1 1 calc R . . 
C7' C 0.46457(13) 0.87031(12) 0.53072(18) 0.0306(5) Uani 1 1 d . . . 
H7' H 0.5206 0.8708 0.5308 0.041 Uiso 1 1 calc R . . 
C8' C 0.42808(13) 0.93602(12) 0.55099(17) 0.0303(5) Uani 1 1 d . . . 
H8' H 0.4604 0.9793 0.5677 0.040 Uiso 1 1 calc R . . 
C9' C 0.34380(13) 0.93729(11) 0.54646(17) 0.0272(5) Uani 1 1 d . . . 
H9' H 0.3181 0.9811 0.5580 0.036 Uiso 1 1 calc R . . 
C10' C 0.29891(12) 0.87104(11) 0.52407(16) 0.0232(4) Uani 1 1 d . . . 
C11' C 0.32188(12) 0.63759(11) 0.37140(16) 0.0245(4) Uani 1 1 d . . . 
C12' C 0.31922(14) 0.56687(12) 0.41424(18) 0.0333(5) Uani 1 1 d . . . 
H12' H 0.2774 0.5554 0.4455 0.044 Uiso 1 1 calc R . . 
C13' C 0.37839(15) 0.51335(13) 0.4108(2) 0.0400(6) Uani 1 1 d . . . 
H13' H 0.3758 0.4662 0.4392 0.053 Uiso 1 1 calc R . . 
C14' C 0.44136(14) 0.52977(14) 0.3653(2) 0.0403(6) Uani 1 1 d . . . 
H14' H 0.4811 0.4938 0.3633 0.054 Uiso 1 1 calc R . . 
C15' C 0.44487(14) 0.59922(14) 0.32333(19) 0.0367(5) Uani 1 1 d . . . 
H15' H 0.4872 0.6104 0.2929 0.049 Uiso 1 1 calc R . . 
C16' C 0.38538(13) 0.65320(13) 0.32598(17) 0.0306(5) Uani 1 1 d . . . 
H16' H 0.3882 0.7002 0.2970 0.041 Uiso 1 1 calc R . . 
C17' C 0.29080(12) 0.68588(11) 0.58439(16) 0.0237(4) Uani 1 1 d . . . 
C18' C 0.22503(13) 0.65899(12) 0.61916(17) 0.0303(5) Uani 1 1 d . . . 
H18' H 0.1700 0.6760 0.5855 0.040 Uiso 1 1 calc R . . 
C19' C 0.24014(15) 0.60751(13) 0.70277(19) 0.0382(5) Uani 1 1 d . . . 
H19' H 0.1953 0.5896 0.7242 0.051 Uiso 1 1 calc R . . 
C20' C 0.32189(15) 0.58257(13) 0.75464(19) 0.0398(6) Uani 1 1 d . . . 
H20' H 0.3320 0.5477 0.8106 0.053 Uiso 1 1 calc R . . 
C21' C 0.38836(14) 0.60967(13) 0.72299(18) 0.0368(5) Uani 1 1 d . . . 
H21' H 0.4435 0.5936 0.7585 0.049 Uiso 1 1 calc R . . 
C22' C 0.37308(13) 0.66058(12) 0.63868(17) 0.0299(5) Uani 1 1 d . . . 
H22' H 0.4182 0.6783 0.6177 0.040 Uiso 1 1 calc R . . 
N1' N 0.18880(10) 0.77454(9) 0.46450(13) 0.0239(4) Uani 1 1 d . . . 
O1' O 0.04997(9) 0.75624(9) 0.35623(13) 0.0382(4) Uani 1 1 d . . . 
O2' O 0.17348(9) 0.86528(8) 0.60811(12) 0.0337(4) Uani 1 1 d . . . 
O3' O 0.13956(9) 0.90763(8) 0.41962(12) 0.0326(4) Uani 1 1 d . . . 
S1' S 0.19029(3) 0.86209(3) 0.50641(4) 0.02420(14) 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 0.0312(12) 0.0266(11) 0.0405(13) 0.0005(10) 0.0203(10) 0.0021(9) 
C2 0.0387(13) 0.0327(12) 0.0394(13) -0.0094(10) 0.0233(11) -0.0046(10) 
C3 0.0334(11) 0.0255(11) 0.0244(11) -0.0009(9) 0.0121(9) -0.0035(9) 
C4 0.0179(9) 0.0260(10) 0.0246(11) 0.0001(8) 0.0081(8) -0.0010(8) 
C5 0.0261(10) 0.0251(11) 0.0238(11) 0.0042(9) 0.0116(9) 0.0005(8) 
C6 0.0249(11) 0.0305(12) 0.0390(13) 0.0055(10) 0.0107(10) -0.0013(9) 
C7 0.0241(11) 0.0361(13) 0.0534(15) 0.0114(11) 0.0170(11) 0.0059(9) 
C8 0.0368(12) 0.0271(12) 0.0545(15) 0.0066(11) 0.0261(12) 0.0085(10) 
C9 0.0355(12) 0.0255(11) 0.0360(13) -0.0013(10) 0.0182(10) -0.0007(9) 
C10 0.0240(10) 0.0266(11) 0.0261(11) 0.0025(9) 0.0117(9) 0.0018(8) 
C11 0.0344(12) 0.0287(11) 0.0241(11) -0.0026(9) 0.0115(10) -0.0044(9) 
C12 0.0382(12) 0.0282(12) 0.0315(12) -0.0027(10) 0.0120(10) -0.0027(9) 
C13 0.0506(14) 0.0297(12) 0.0422(14) -0.0055(11) 0.0210(12) -0.0083(11) 
C14 0.0519(15) 0.0476(15) 0.0406(15) -0.0130(12) 0.0158(13) -0.0238(12) 
C15 0.0465(14) 0.0606(17) 0.0295(13) -0.0024(12) 0.0024(11) -0.0152(13) 
C16 0.0441(13) 0.0395(13) 0.0260(12) 0.0036(10) 0.0070(11) -0.0072(11) 
C17 0.0270(10) 0.0195(10) 0.0225(10) -0.0026(8) 0.0105(9) -0.0019(8) 
C18 0.0259(11) 0.0314(11) 0.0280(12) 0.0020(9) 0.0082(9) 0.0001(9) 
C19 0.0338(12) 0.0348(12) 0.0319(13) 0.0087(10) 0.0069(10) 0.0025(10) 
C20 0.0422(13) 0.0294(12) 0.0275(12) 0.0025(10) 0.0129(10) -0.0048(10) 
C21 0.0312(11) 0.0310(12) 0.0347(13) -0.0027(10) 0.0160(10) -0.0064(9) 
C22 0.0250(10) 0.0290(11) 0.0269(11) 0.0009(9) 0.0094(9) -0.0011(8) 
N1 0.0196(8) 0.0239(9) 0.0299(10) -0.0005(7) 0.0107(7) -0.0010(7) 
O1 0.0318(9) 0.0394(9) 0.0704(12) -0.0069(8) 0.0315(8) -0.0029(7) 
O2 0.0355(8) 0.0367(9) 0.0236(8) 0.0005(7) 0.0060(6) 0.0004(7) 
O3 0.0282(7) 0.0277(8) 0.0343(9) 0.0032(6) 0.0129(7) -0.0037(6) 
S1 0.0230(3) 0.0229(3) 0.0242(3) 0.0001(2) 0.0083(2) -0.00109(19) 
C1' 0.0255(11) 0.0329(12) 0.0292(12) -0.0025(9) 0.0096(9) -0.0041(9) 
C2' 0.0259(11) 0.0338(12) 0.0274(11) -0.0068(10) 0.0079(9) -0.0028(9) 
C3' 0.0258(10) 0.0262(11) 0.0220(11) -0.0002(9) 0.0083(9) 0.0005(8) 
C4' 0.0189(9) 0.0247(10) 0.0245(11) -0.0005(8) 0.0078(8) 0.0022(8) 
C5' 0.0242(10) 0.0243(10) 0.0207(10) -0.0002(8) 0.0076(8) -0.0005(8) 
C6' 0.0252(10) 0.0283(11) 0.0296(12) -0.0005(9) 0.0115(9) 0.0012(9) 
C7' 0.0240(10) 0.0358(12) 0.0337(12) -0.0010(10) 0.0117(9) -0.0059(9) 
C8' 0.0320(11) 0.0289(11) 0.0304(12) 0.0001(9) 0.0105(10) -0.0081(9) 
C9' 0.0334(11) 0.0244(11) 0.0256(11) -0.0003(9) 0.0118(9) -0.0007(9) 
C10' 0.0236(10) 0.0268(11) 0.0197(10) 0.0011(8) 0.0078(8) 0.0000(8) 
C11' 0.0268(10) 0.0268(11) 0.0191(10) -0.0053(8) 0.0059(8) -0.0008(8) 
C12' 0.0386(12) 0.0278(12) 0.0340(13) -0.0060(10) 0.0123(10) -0.0034(9) 
C13' 0.0502(14) 0.0268(12) 0.0395(14) -0.0069(10) 0.0092(12) 0.0030(10) 
C14' 0.0368(13) 0.0395(14) 0.0388(14) -0.0129(11) 0.0037(11) 0.0116(10) 
C15' 0.0293(11) 0.0475(15) 0.0339(13) -0.0113(11) 0.0111(10) 0.0027(10) 
C16' 0.0315(11) 0.0352(12) 0.0262(11) -0.0031(10) 0.0107(9) 0.0003(9) 
C17' 0.0268(10) 0.0223(10) 0.0224(11) -0.0049(8) 0.0083(9) -0.0011(8) 
C18' 0.0288(11) 0.0355(12) 0.0277(12) -0.0032(10) 0.0106(9) -0.0037(9) 
C19' 0.0432(13) 0.0422(14) 0.0317(13) 0.0033(11) 0.0156(11) -0.0092(11) 
C20' 0.0519(15) 0.0390(13) 0.0270(12) 0.0061(11) 0.0106(11) -0.0026(11) 
C21' 0.0362(12) 0.0395(13) 0.0291(12) 0.0033(11) 0.0025(10) 0.0040(10) 
C22' 0.0298(11) 0.0315(12) 0.0283(12) 0.0001(9) 0.0094(9) -0.0010(9) 
N1' 0.0205(8) 0.0268(9) 0.0253(9) -0.0024(7) 0.0085(7) 0.0013(7) 
O1' 0.0207(8) 0.0463(10) 0.0445(10) -0.0051(8) 0.0058(7) -0.0001(7) 
O2' 0.0385(8) 0.0364(9) 0.0330(9) -0.0043(7) 0.0211(7) -0.0011(7) 
O3' 0.0293(8) 0.0312(8) 0.0354(9) 0.0060(7) 0.0074(7) 0.0049(6) 
S1' 0.0243(3) 0.0247(3) 0.0257(3) -0.0007(2) 0.0109(2) 0.00195(19) 

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 1.207(2) . ? 
C1 N1 1.399(3) . ? 
C1 C2 1.494(3) . ? 
C2 C3 1.535(3) . ? 
C3 C11 1.516(3) . ? 
C3 C4 1.576(3) . ? 
C4 N1 1.491(2) . ? 
C4 C5 1.521(3) . ? 
C4 C17 1.535(3) . ? 
C5 C6 1.390(3) . ? 
C5 C10 1.393(3) . ? 
C6 C7 1.390(3) . ? 
C7 C8 1.380(3) . ? 
C8 C9 1.385(3) . ? 
C9 C10 1.390(3) . ? 
C10 S1 1.7541(19) . ? 
C11 C16 1.386(3) . ? 
C11 C12 1.398(3) . ? 
C12 C13 1.386(3) . ? 
C13 C14 1.380(4) . ? 
C14 C15 1.378(4) . ? 
C15 C16 1.396(3) . ? 
C17 C18 1.386(3) . ? 
C17 C22 1.397(3) . ? 
C18 C19 1.381(3) . ? 
C19 C20 1.387(3) . ? 
C20 C21 1.382(3) . ? 
C21 C22 1.384(3) . ? 
N1 S1 1.6633(17) . ? 
O2 S1 1.4275(15) . ? 
O3 S1 1.4310(14) . ? 
C1' O1' 1.209(2) . ? 
C1' N1' 1.397(3) . ? 
C1' C2' 1.509(3) . ? 
C2' C3' 1.535(3) . ? 
C3' C11' 1.511(3) . ? 
C3' C4' 1.575(3) . ? 
C4' N1' 1.492(2) . ? 
C4' C5' 1.523(3) . ? 
C4' C17' 1.529(3) . ? 
C5' C10' 1.388(3) . ? 
C5' C6' 1.392(3) . ? 
C6' C7' 1.392(3) . ? 
C7' C8' 1.389(3) . ? 
C8' C9' 1.382(3) . ? 
C9' C10' 1.385(3) . ? 
C10' S1' 1.7519(19) . ? 
C11' C16' 1.388(3) . ? 
C11' C12' 1.391(3) . ? 
C12' C13' 1.385(3) . ? 
C13' C14' 1.383(3) . ? 
C14' C15' 1.368(3) . ? 
C15' C16' 1.392(3) . ? 
C17' C18' 1.392(3) . ? 
C17' C22' 1.399(3) . ? 
C18' C19' 1.382(3) . ? 
C19' C20' 1.383(3) . ? 
C20' C21' 1.381(3) . ? 
C21' C22' 1.382(3) . ? 
N1' S1' 1.6604(17) . ? 
O2' S1' 1.4268(15) . ? 
O3' S1' 1.4261(15) . ? 
 
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 123.8(2) . . ? 
O1 C1 C2 130.12(19) . . ? 
N1 C1 C2 106.09(16) . . ? 
C1 C2 C3 104.53(17) . . ? 
C11 C3 C2 114.20(17) . . ? 
C11 C3 C4 118.73(16) . . ? 
C2 C3 C4 102.49(16) . . ? 
N1 C4 C5 103.31(15) . . ? 
N1 C4 C17 110.82(15) . . ? 
C5 C4 C17 110.81(15) . . ? 
N1 C4 C3 100.34(14) . . ? 
C5 C4 C3 116.03(16) . . ? 
C17 C4 C3 114.34(16) . . ? 
C6 C5 C10 118.36(19) . . ? 
C6 C5 C4 127.97(18) . . ? 
C10 C5 C4 113.66(17) . . ? 
C5 C6 C7 119.2(2) . . ? 
C8 C7 C6 121.4(2) . . ? 
C7 C8 C9 120.7(2) . . ? 
C8 C9 C10 117.5(2) . . ? 
C9 C10 C5 122.93(19) . . ? 
C9 C10 S1 125.03(16) . . ? 
C5 C10 S1 111.82(15) . . ? 
C16 C11 C12 118.5(2) . . ? 
C16 C11 C3 119.43(19) . . ? 
C12 C11 C3 121.92(19) . . ? 
C13 C12 C11 120.3(2) . . ? 
C14 C13 C12 120.7(2) . . ? 
C15 C14 C13 119.7(2) . . ? 
C14 C15 C16 119.9(2) . . ? 
C11 C16 C15 120.9(2) . . ? 
C18 C17 C22 118.08(18) . . ? 
C18 C17 C4 122.24(17) . . ? 
C22 C17 C4 119.67(17) . . ? 
C19 C18 C17 121.25(19) . . ? 
C18 C19 C20 120.3(2) . . ? 
C21 C20 C19 119.1(2) . . ? 
C20 C21 C22 120.62(19) . . ? 
C21 C22 C17 120.65(19) . . ? 
C1 N1 C4 114.07(16) . . ? 
C1 N1 S1 125.00(13) . . ? 
C4 N1 S1 115.80(12) . . ? 
O2 S1 O3 117.28(9) . . ? 
O2 S1 N1 109.87(9) . . ? 
O3 S1 N1 110.25(8) . . ? 
O2 S1 C10 113.18(9) . . ? 
O3 S1 C10 111.32(9) . . ? 
N1 S1 C10 92.08(9) . . ? 
O1' C1' N1' 124.50(19) . . ? 
O1' C1' C2' 129.11(19) . . ? 
N1' C1' C2' 106.38(16) . . ? 
C1' C2' C3' 104.03(16) . . ? 
C11' C3' C2' 116.77(17) . . ? 
C11' C3' C4' 116.77(16) . . ? 
C2' C3' C4' 102.18(15) . . ? 
N1' C4' C5' 103.71(15) . . ? 
N1' C4' C17' 110.14(15) . . ? 
C5' C4' C17' 113.20(16) . . ? 
N1' C4' C3' 99.50(14) . . ? 
C5' C4' C3' 114.79(15) . . ? 
C17' C4' C3' 113.95(16) . . ? 
C10' C5' C6' 118.71(18) . . ? 
C10' C5' C4' 113.56(16) . . ? 
C6' C5' C4' 127.73(18) . . ? 
C5' C6' C7' 118.55(19) . . ? 
C8' C7' C6' 121.67(19) . . ? 
C9' C8' C7' 120.15(19) . . ? 
C8' C9' C10' 117.73(19) . . ? 
C9' C10' C5' 123.12(18) . . ? 
C9' C10' S1' 124.72(15) . . ? 
C5' C10' S1' 112.09(14) . . ? 
C16' C11' C12' 118.45(19) . . ? 
C16' C11' C3' 119.16(18) . . ? 
C12' C11' C3' 122.38(18) . . ? 
C13' C12' C11' 120.5(2) . . ? 
C14' C13' C12' 120.3(2) . . ? 
C15' C14' C13' 119.7(2) . . ? 
C14' C15' C16' 120.4(2) . . ? 
C11' C16' C15' 120.6(2) . . ? 
C18' C17' C22' 117.86(19) . . ? 
C18' C17' C4' 121.34(18) . . ? 
C22' C17' C4' 120.74(17) . . ? 
C19' C18' C17' 121.1(2) . . ? 
C18' C19' C20' 120.1(2) . . ? 
C21' C20' C19' 119.7(2) . . ? 
C20' C21' C22' 120.1(2) . . ? 
C21' C22' C17' 121.0(2) . . ? 
C1' N1' C4' 113.52(16) . . ? 
C1' N1' S1' 127.68(14) . . ? 
C4' N1' S1' 115.55(12) . . ? 
O3' S1' O2' 117.39(9) . . ? 
O3' S1' N1' 110.08(9) . . ? 
O2' S1' N1' 110.52(9) . . ? 
O3' S1' C10' 112.12(9) . . ? 
O2' S1' C10' 111.75(9) . . ? 
N1' S1' C10' 92.15(9) . . ? 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              25.02 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    0.226 
_refine_diff_density_min   -0.439 
_refine_diff_density_rms    0.055