# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


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# 
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#  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. 
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data_r120522b1
_database_code_depnum_ccdc_archive 'CCDC 908922'
#TrackingRef 'web_deposit_cif_file_0_ZhengjieHe_1351824697.tian02.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H33 N O6 S'
_chemical_formula_weight         559.65
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           Triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   8.2167(16)
_cell_length_b                   8.9290(18)
_cell_length_c                   21.221(4)
_cell_angle_alpha                97.25(3)
_cell_angle_beta                 94.20(3)
_cell_angle_gamma                107.69(3)
_cell_volume                     1461.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3733
_cell_measurement_theta_min      2.6856
_cell_measurement_theta_max      27.8944
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9696
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_process_details   crystalclear
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14817
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         27.92
_reflns_number_total             6863
_reflns_number_gt                3882
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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^)+(0.0602P)^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     SHELXL
_refine_ls_extinction_coef       0.052(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6863
_refine_ls_number_parameters     369
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1390
_refine_ls_wR_factor_gt          0.1222
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.020
_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
S1 S 0.12911(6) 0.36829(5) 0.43522(2) 0.03541(16) Uani 1 1 d . . .
O1 O 0.15473(18) 0.23201(15) 0.39952(6) 0.0447(4) Uani 1 1 d . . .
O2 O 0.07127(18) 0.35864(15) 0.49692(5) 0.0423(4) Uani 1 1 d . . .
O3 O 0.1022(2) 0.70390(16) 0.36208(6) 0.0571(5) Uani 1 1 d . . .
O4 O 0.0344(2) 0.62506(17) 0.25743(7) 0.0659(5) Uani 1 1 d . . .
O5 O -0.2619(2) 0.2149(2) 0.09847(8) 0.0718(5) Uani 1 1 d . . .
O6 O -0.4081(2) 0.0141(2) 0.14555(8) 0.0642(5) Uani 1 1 d . . .
N1 N -0.0212(2) 0.41378(19) 0.39272(7) 0.0351(4) Uani 1 1 d D . .
C1 C 0.3203(2) 0.5281(2) 0.44227(8) 0.0369(5) Uani 1 1 d . . .
C2 C 0.4341(3) 0.5285(3) 0.39783(10) 0.0530(6) Uani 1 1 d . . .
H2 H 0.4119 0.4420 0.3654 0.064 Uiso 1 1 calc R . .
C3 C 0.5806(3) 0.6566(3) 0.40125(11) 0.0604(7) Uani 1 1 d . . .
H3 H 0.6568 0.6556 0.3710 0.072 Uiso 1 1 calc R . .
C4 C 0.6166(3) 0.7869(3) 0.44897(10) 0.0507(6) Uani 1 1 d . . .
C5 C 0.5015(3) 0.7833(2) 0.49329(10) 0.0518(6) Uani 1 1 d . . .
H5 H 0.5242 0.8693 0.5260 0.062 Uiso 1 1 calc R . .
C6 C 0.3539(3) 0.6566(2) 0.49065(9) 0.0456(5) Uani 1 1 d . . .
H6 H 0.2778 0.6573 0.5210 0.055 Uiso 1 1 calc R . .
C7 C 0.7761(3) 0.9283(3) 0.45245(13) 0.0762(9) Uani 1 1 d . . .
H7A H 0.7460 1.0132 0.4363 0.114 Uiso 1 1 calc R . .
H7B H 0.8569 0.8987 0.4272 0.114 Uiso 1 1 calc R . .
H7C H 0.8270 0.9631 0.4961 0.114 Uiso 1 1 calc R . .
C8 C -0.0057(2) 0.4307(2) 0.32692(8) 0.0334(4) Uani 1 1 d . . .
C9 C 0.0457(3) 0.5936(2) 0.31053(9) 0.0397(5) Uani 1 1 d . . .
C10 C 0.1584(4) 0.8691(3) 0.35118(12) 0.0721(8) Uani 1 1 d . . .
H10A H 0.1588 0.9382 0.3904 0.087 Uiso 1 1 calc R . .
H10B H 0.0774 0.8835 0.3187 0.087 Uiso 1 1 calc R . .
C11 C 0.3339(4) 0.9158(3) 0.33018(15) 0.0922(11) Uani 1 1 d . . .
H11A H 0.4124 0.8921 0.3601 0.138 Uiso 1 1 calc R . .
H11B H 0.3717 1.0278 0.3283 0.138 Uiso 1 1 calc R . .
H11C H 0.3306 0.8576 0.2886 0.138 Uiso 1 1 calc R . .
C12 C -0.0452(2) 0.3004(2) 0.28156(8) 0.0347(4) Uani 1 1 d . . .
C13 C -0.1229(3) 0.1368(2) 0.29018(9) 0.0410(5) Uani 1 1 d . . .
H13 H -0.1447 0.1041 0.3295 0.049 Uiso 1 1 calc R . .
C14 C -0.1591(3) 0.0388(2) 0.23442(9) 0.0427(5) Uani 1 1 d . . .
H14 H -0.2101 -0.0707 0.2305 0.051 Uiso 1 1 calc R . .
C15 C -0.1092(3) 0.1232(2) 0.17894(8) 0.0357(4) Uani 1 1 d . . .
C16 C -0.0062(2) 0.2980(2) 0.21228(8) 0.0349(4) Uani 1 1 d . . .
H16 H -0.0521 0.3731 0.1929 0.042 Uiso 1 1 calc R . .
C17 C 0.1869(3) 0.3465(2) 0.21020(8) 0.0396(5) Uani 1 1 d . . .
C18 C 0.2664(3) 0.4627(3) 0.17492(11) 0.0591(7) Uani 1 1 d . . .
H18 H 0.2006 0.5093 0.1514 0.071 Uiso 1 1 calc R . .
C19 C 0.4435(4) 0.5100(3) 0.17439(13) 0.0781(9) Uani 1 1 d . . .
H19 H 0.4952 0.5887 0.1507 0.094 Uiso 1 1 calc R . .
C20 C 0.5436(3) 0.4420(3) 0.20842(13) 0.0711(8) Uani 1 1 d . . .
H20 H 0.6622 0.4740 0.2077 0.085 Uiso 1 1 calc R . .
C21 C 0.4669(3) 0.3265(3) 0.24335(11) 0.0618(7) Uani 1 1 d . . .
H21 H 0.5335 0.2796 0.2663 0.074 Uiso 1 1 calc R . .
C22 C 0.2909(3) 0.2796(3) 0.24452(10) 0.0503(6) Uani 1 1 d . . .
H22 H 0.2406 0.2018 0.2687 0.060 Uiso 1 1 calc R . .
C23 C -0.0051(3) 0.0487(2) 0.13363(9) 0.0452(5) Uani 1 1 d . . .
H23A H 0.0370 0.1209 0.1036 0.054 Uiso 1 1 calc R . .
H23B H 0.0945 0.0413 0.1590 0.054 Uiso 1 1 calc R . .
C24 C -0.0994(3) -0.1130(2) 0.09608(9) 0.0410(5) Uani 1 1 d . . .
C25 C -0.0983(3) -0.2499(3) 0.11994(11) 0.0562(6) Uani 1 1 d . . .
H25 H -0.0431 -0.2418 0.1607 0.067 Uiso 1 1 calc R . .
C26 C -0.1772(4) -0.3974(3) 0.08442(14) 0.0758(9) Uani 1 1 d . . .
H26 H -0.1744 -0.4886 0.1008 0.091 Uiso 1 1 calc R . .
C27 C -0.2608(4) -0.4096(3) 0.02415(15) 0.0825(10) Uani 1 1 d . . .
H27 H -0.3147 -0.5093 -0.0001 0.099 Uiso 1 1 calc R . .
C28 C -0.2644(4) -0.2767(3) 0.00017(12) 0.0768(9) Uani 1 1 d . . .
H28 H -0.3220 -0.2856 -0.0402 0.092 Uiso 1 1 calc R . .
C29 C -0.1835(3) -0.1293(3) 0.03531(10) 0.0554(6) Uani 1 1 d . . .
H29 H -0.1849 -0.0388 0.0181 0.066 Uiso 1 1 calc R . .
C30 C -0.2674(3) 0.1263(2) 0.13680(9) 0.0436(5) Uani 1 1 d . . .
C31 C -0.5635(4) -0.0020(4) 0.10334(18) 0.1031(11) Uani 1 1 d . . .
H31A H -0.6356 0.0485 0.1263 0.124 Uiso 1 1 calc R . .
H31B H -0.5317 0.0519 0.0670 0.124 Uiso 1 1 calc R . .
C32 C -0.6558(4) -0.1610(4) 0.08164(17) 0.1112(12) Uani 1 1 d U . .
H32A H -0.5837 -0.2119 0.0599 0.167 Uiso 1 1 calc R . .
H32B H -0.7542 -0.1679 0.0527 0.167 Uiso 1 1 calc R . .
H32C H -0.6932 -0.2131 0.1174 0.167 Uiso 1 1 calc R . .
H1 H -0.040(3) 0.4948(18) 0.4163(9) 0.058(7) Uiso 1 1 d 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 0.0381(3) 0.0314(3) 0.0347(3) 0.00177(19) 0.0003(2) 0.0104(2)
O1 0.0509(9) 0.0354(7) 0.0470(8) -0.0035(6) -0.0004(6) 0.0179(7)
O2 0.0512(9) 0.0405(8) 0.0331(7) 0.0072(6) 0.0049(6) 0.0108(7)
O3 0.0902(13) 0.0333(8) 0.0431(8) -0.0008(6) -0.0003(8) 0.0172(8)
O4 0.1088(15) 0.0419(9) 0.0417(9) 0.0101(7) -0.0060(8) 0.0180(9)
O5 0.0838(14) 0.0620(11) 0.0649(11) 0.0141(9) -0.0238(9) 0.0218(10)
O6 0.0383(9) 0.0631(10) 0.0819(11) -0.0006(8) -0.0111(8) 0.0113(8)
N1 0.0378(10) 0.0362(9) 0.0321(8) 0.0022(7) 0.0021(7) 0.0147(7)
C1 0.0356(11) 0.0377(10) 0.0360(10) 0.0054(8) -0.0026(8) 0.0110(9)
C2 0.0470(14) 0.0577(14) 0.0494(12) -0.0026(10) 0.0083(10) 0.0130(11)
C3 0.0422(14) 0.0738(17) 0.0635(14) 0.0126(13) 0.0161(11) 0.0127(12)
C4 0.0384(13) 0.0502(13) 0.0592(14) 0.0211(11) -0.0061(11) 0.0056(10)
C5 0.0510(14) 0.0405(12) 0.0535(12) 0.0013(10) -0.0031(11) 0.0040(10)
C6 0.0443(13) 0.0417(11) 0.0443(11) 0.0010(9) 0.0044(9) 0.0066(10)
C7 0.0499(16) 0.0678(17) 0.100(2) 0.0324(15) 0.0019(14) -0.0034(13)
C8 0.0328(11) 0.0359(10) 0.0310(9) 0.0031(7) 0.0000(8) 0.0120(8)
C9 0.0430(12) 0.0381(10) 0.0374(11) 0.0018(8) -0.0012(9) 0.0149(9)
C10 0.113(3) 0.0314(12) 0.0666(15) 0.0011(11) -0.0047(15) 0.0214(14)
C11 0.087(2) 0.0608(18) 0.117(2) 0.0375(17) -0.0147(19) 0.0019(16)
C12 0.0304(10) 0.0357(10) 0.0358(10) 0.0030(8) -0.0013(8) 0.0095(8)
C13 0.0422(12) 0.0396(11) 0.0355(10) 0.0071(8) 0.0021(9) 0.0049(9)
C14 0.0430(12) 0.0331(10) 0.0453(11) 0.0041(8) -0.0001(9) 0.0044(9)
C15 0.0364(11) 0.0335(10) 0.0340(10) 0.0006(8) -0.0005(8) 0.0091(8)
C16 0.0392(11) 0.0315(9) 0.0318(9) 0.0029(7) -0.0002(8) 0.0099(8)
C17 0.0423(12) 0.0391(10) 0.0297(10) -0.0021(8) 0.0033(9) 0.0049(9)
C18 0.0582(16) 0.0559(14) 0.0582(14) 0.0145(11) 0.0140(12) 0.0068(12)
C19 0.0587(19) 0.0767(19) 0.090(2) 0.0209(16) 0.0313(16) 0.0000(15)
C20 0.0415(15) 0.083(2) 0.0758(17) -0.0031(15) 0.0143(13) 0.0048(14)
C21 0.0449(15) 0.0840(18) 0.0536(14) -0.0022(13) 0.0032(11) 0.0220(13)
C22 0.0427(13) 0.0607(14) 0.0435(12) 0.0062(10) 0.0050(10) 0.0112(11)
C23 0.0433(13) 0.0414(11) 0.0476(11) -0.0036(9) 0.0041(9) 0.0130(9)
C24 0.0454(13) 0.0367(10) 0.0400(11) 0.0016(8) 0.0094(9) 0.0127(9)
C25 0.0736(18) 0.0496(13) 0.0532(13) 0.0109(10) 0.0134(12) 0.0283(12)
C26 0.102(2) 0.0398(13) 0.089(2) 0.0130(13) 0.0369(18) 0.0206(14)
C27 0.092(2) 0.0455(15) 0.089(2) -0.0205(14) 0.0186(17) 0.0015(14)
C28 0.094(2) 0.0665(18) 0.0540(15) -0.0199(13) -0.0039(14) 0.0159(16)
C29 0.0733(17) 0.0471(13) 0.0445(12) 0.0011(10) 0.0060(11) 0.0199(12)
C30 0.0458(13) 0.0388(11) 0.0408(11) -0.0087(9) -0.0055(9) 0.0139(10)
C31 0.0461(17) 0.086(2) 0.163(3) -0.005(2) -0.0400(18) 0.0222(16)
C32 0.070(2) 0.089(2) 0.149(3) -0.017(2) -0.042(2) 0.0142(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
S1 O2 1.4292(13) . ?
S1 O1 1.4302(14) . ?
S1 N1 1.6550(18) . ?
S1 C1 1.754(2) . ?
O3 C9 1.326(2) . ?
O3 C10 1.460(3) . ?
O4 C9 1.199(2) . ?
O5 C30 1.199(2) . ?
O6 C30 1.322(3) . ?
O6 C31 1.464(3) . ?
N1 C8 1.434(2) . ?
N1 H1 0.888(9) . ?
C1 C2 1.375(3) . ?
C1 C6 1.384(3) . ?
C2 C3 1.376(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(3) . ?
C4 C7 1.508(3) . ?
C5 C6 1.376(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C12 1.351(2) . ?
C8 C9 1.481(3) . ?
C10 C11 1.493(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.447(3) . ?
C12 C16 1.526(2) . ?
C13 C14 1.335(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.493(3) . ?
C14 H14 0.9300 . ?
C15 C30 1.532(3) . ?
C15 C23 1.551(3) . ?
C15 C16 1.576(2) . ?
C16 C17 1.518(3) . ?
C16 H16 0.9800 . ?
C17 C18 1.385(3) . ?
C17 C22 1.395(3) . ?
C18 C19 1.388(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.503(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.383(3) . ?
C24 C29 1.386(3) . ?
C25 C26 1.372(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.382(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.356(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.370(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C31 C32 1.390(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
O2 S1 O1 119.65(9) . . ?
O2 S1 N1 104.51(9) . . ?
O1 S1 N1 107.41(9) . . ?
O2 S1 C1 108.76(9) . . ?
O1 S1 C1 108.23(10) . . ?
N1 S1 C1 107.70(9) . . ?
C9 O3 C10 116.51(16) . . ?
C30 O6 C31 115.9(2) . . ?
C8 N1 S1 119.68(13) . . ?
C8 N1 H1 114.8(14) . . ?
S1 N1 H1 106.6(15) . . ?
C2 C1 C6 119.88(19) . . ?
C2 C1 S1 119.66(16) . . ?
C6 C1 S1 120.40(16) . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 117.8(2) . . ?
C5 C4 C7 121.0(2) . . ?
C3 C4 C7 121.3(2) . . ?
C6 C5 C4 122.1(2) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C8 N1 120.26(16) . . ?
C12 C8 C9 121.79(16) . . ?
N1 C8 C9 117.88(16) . . ?
O4 C9 O3 122.92(18) . . ?
O4 C9 C8 124.99(17) . . ?
O3 C9 C8 112.06(16) . . ?
O3 C10 C11 111.9(2) . . ?
O3 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
O3 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C13 126.72(17) . . ?
C8 C12 C16 126.14(16) . . ?
C13 C12 C16 107.06(15) . . ?
C14 C13 C12 111.27(17) . . ?
C14 C13 H13 124.4 . . ?
C12 C13 H13 124.4 . . ?
C13 C14 C15 113.08(18) . . ?
C13 C14 H14 123.5 . . ?
C15 C14 H14 123.5 . . ?
C14 C15 C30 111.52(17) . . ?
C14 C15 C23 114.61(18) . . ?
C30 C15 C23 105.84(15) . . ?
C14 C15 C16 102.72(14) . . ?
C30 C15 C16 108.93(16) . . ?
C23 C15 C16 113.25(15) . . ?
C17 C16 C12 109.79(14) . . ?
C17 C16 C15 115.07(16) . . ?
C12 C16 C15 104.01(14) . . ?
C17 C16 H16 109.3 . . ?
C12 C16 H16 109.3 . . ?
C15 C16 H16 109.3 . . ?
C18 C17 C22 117.7(2) . . ?
C18 C17 C16 120.5(2) . . ?
C22 C17 C16 121.79(17) . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 121.5(2) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C24 C23 C15 116.34(17) . . ?
C24 C23 H23A 108.2 . . ?
C15 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
C15 C23 H23B 108.2 . . ?
H23A C23 H23B 107.4 . . ?
C25 C24 C29 118.0(2) . . ?
C25 C24 C23 120.93(19) . . ?
C29 C24 C23 121.00(19) . . ?
C26 C25 C24 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.5(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 121.0(2) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
O5 C30 O6 124.4(2) . . ?
O5 C30 C15 123.8(2) . . ?
O6 C30 C15 111.76(18) . . ?
C32 C31 O6 111.3(3) . . ?
C32 C31 H31A 109.4 . . ?
O6 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
O6 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
O2 S1 N1 C8 -179.03(13) . . . . ?
O1 S1 N1 C8 -50.95(15) . . . . ?
C1 S1 N1 C8 65.42(15) . . . . ?
O2 S1 C1 C2 155.81(17) . . . . ?
O1 S1 C1 C2 24.4(2) . . . . ?
N1 S1 C1 C2 -91.48(19) . . . . ?
O2 S1 C1 C6 -26.9(2) . . . . ?
O1 S1 C1 C6 -158.37(16) . . . . ?
N1 S1 C1 C6 85.80(18) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
S1 C1 C2 C3 177.03(18) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C2 C3 C4 C7 -179.3(2) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C7 C4 C5 C6 179.1(2) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
S1 C1 C6 C5 -177.18(17) . . . . ?
S1 N1 C8 C12 78.0(2) . . . . ?
S1 N1 C8 C9 -105.06(19) . . . . ?
C10 O3 C9 O4 -2.6(3) . . . . ?
C10 O3 C9 C8 179.3(2) . . . . ?
C12 C8 C9 O4 10.9(3) . . . . ?
N1 C8 C9 O4 -166.0(2) . . . . ?
C12 C8 C9 O3 -171.03(19) . . . . ?
N1 C8 C9 O3 12.1(3) . . . . ?
C9 O3 C10 C11 -78.4(3) . . . . ?
N1 C8 C12 C13 7.5(3) . . . . ?
C9 C8 C12 C13 -169.34(19) . . . . ?
N1 C8 C12 C16 -168.65(17) . . . . ?
C9 C8 C12 C16 14.5(3) . . . . ?
C8 C12 C13 C14 174.2(2) . . . . ?
C16 C12 C13 C14 -9.1(2) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 C30 -108.5(2) . . . . ?
C13 C14 C15 C23 131.3(2) . . . . ?
C13 C14 C15 C16 8.0(2) . . . . ?
C8 C12 C16 C17 66.4(3) . . . . ?
C13 C12 C16 C17 -110.38(18) . . . . ?
C8 C12 C16 C15 -169.99(19) . . . . ?
C13 C12 C16 C15 13.3(2) . . . . ?
C14 C15 C16 C17 107.63(18) . . . . ?
C30 C15 C16 C17 -134.01(17) . . . . ?
C23 C15 C16 C17 -16.5(2) . . . . ?
C14 C15 C16 C12 -12.5(2) . . . . ?
C30 C15 C16 C12 105.86(17) . . . . ?
C23 C15 C16 C12 -136.67(17) . . . . ?
C12 C16 C17 C18 -130.19(19) . . . . ?
C15 C16 C17 C18 112.9(2) . . . . ?
C12 C16 C17 C22 48.2(2) . . . . ?
C15 C16 C17 C22 -68.7(2) . . . . ?
C22 C17 C18 C19 -0.2(3) . . . . ?
C16 C17 C18 C19 178.3(2) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C17 0.5(3) . . . . ?
C18 C17 C22 C21 -0.3(3) . . . . ?
C16 C17 C22 C21 -178.76(19) . . . . ?
C14 C15 C23 C24 67.3(2) . . . . ?
C30 C15 C23 C24 -56.0(2) . . . . ?
C16 C15 C23 C24 -175.30(16) . . . . ?
C15 C23 C24 C25 -91.0(3) . . . . ?
C15 C23 C24 C29 92.1(2) . . . . ?
C29 C24 C25 C26 0.3(4) . . . . ?
C23 C24 C25 C26 -176.7(2) . . . . ?
C24 C25 C26 C27 -0.7(4) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C26 C27 C28 C29 0.8(5) . . . . ?
C27 C28 C29 C24 -1.2(4) . . . . ?
C25 C24 C29 C28 0.7(4) . . . . ?
C23 C24 C29 C28 177.7(2) . . . . ?
C31 O6 C30 O5 1.9(3) . . . . ?
C31 O6 C30 C15 -174.8(2) . . . . ?
C14 C15 C30 O5 162.8(2) . . . . ?
C23 C15 C30 O5 -71.9(2) . . . . ?
C16 C15 C30 O5 50.2(2) . . . . ?
C14 C15 C30 O6 -20.5(2) . . . . ?
C23 C15 C30 O6 104.76(19) . . . . ?
C16 C15 C30 O6 -133.17(17) . . . . ?
C30 O6 C31 C32 137.6(3) . . . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2 0.888(9) 2.197(12) 3.038(2) 157.8(19) 2_566
_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.92
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.055


data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 908923'
#TrackingRef 'web_deposit_cif_file_0_ZhengjieHe_1351824882.tian03.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H32 N O6 S'
_chemical_formula_weight         558.65
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           Triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   9.2454(18)
_cell_length_b                   12.053(2)
_cell_length_c                   14.310(3)
_cell_angle_alpha                69.90(3)
_cell_angle_beta                 86.02(3)
_cell_angle_gamma                87.63(3)
_cell_volume                     1493.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3751
_cell_measurement_theta_min      2.7226
_cell_measurement_theta_max      27.9064
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             590
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9703
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_process_details   crystalclear
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15369
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         27.94
_reflns_number_total             7008
_reflns_number_gt                3810
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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^)+(0.0700P)^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    CONSTR
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.067(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         7008
_refine_ls_number_parameters     391
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1345
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.054
_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
S1 S 0.48138(6) 0.11742(5) 0.33352(4) 0.0543(2) Uani 1 1 d . . .
O1 O 0.41723(16) 0.01107(13) 0.40095(11) 0.0667(4) Uani 1 1 d . . .
O2 O 0.50908(16) 0.13069(15) 0.23084(10) 0.0704(5) Uani 1 1 d . . .
O3 O 0.61005(17) 0.26549(13) 0.48369(11) 0.0680(5) Uani 1 1 d . . .
O4 O 0.7524(2) 0.40660(17) 0.38439(15) 0.1072(7) Uani 1 1 d . . .
O5 O 0.8191(2) 0.17264(17) 0.00452(12) 0.0904(6) Uani 1 1 d D . .
O6 O 0.8136(3) 0.36664(18) -0.03167(15) 0.1126(7) Uani 1 1 d . . .
N1 N 0.63509(16) 0.12477(14) 0.38177(12) 0.0483(4) Uani 1 1 d . A .
C1 C 0.3727(2) 0.23830(18) 0.33729(15) 0.0534(5) Uani 1 1 d . . .
C2 C 0.3776(3) 0.3428(2) 0.25585(18) 0.0691(6) Uani 1 1 d . . .
H2A H 0.4400 0.3484 0.1989 0.083 Uiso 1 1 calc R . .
C3 C 0.2919(3) 0.4381(2) 0.2580(2) 0.0827(8) Uani 1 1 d . . .
H3A H 0.2955 0.5090 0.2019 0.099 Uiso 1 1 calc R . .
C4 C 0.2012(3) 0.4328(2) 0.3398(2) 0.0780(7) Uani 1 1 d . . .
C5 C 0.1993(3) 0.3292(2) 0.4195(2) 0.0862(8) Uani 1 1 d . . .
H5A H 0.1376 0.3243 0.4767 0.103 Uiso 1 1 calc R . .
C6 C 0.2830(3) 0.2324(2) 0.41991(18) 0.0733(7) Uani 1 1 d . . .
H6A H 0.2791 0.1621 0.4765 0.088 Uiso 1 1 calc R . .
C7 C 0.1055(3) 0.5375(3) 0.3408(3) 0.1165(12) Uani 1 1 d . . .
H7A H 0.1214 0.6027 0.2776 0.175 Uiso 1 1 calc R . .
H7B H 0.1298 0.5628 0.3959 0.175 Uiso 1 1 calc R . .
H7C H 0.0036 0.5148 0.3496 0.175 Uiso 1 1 calc R . .
C8 C 0.7161(2) 0.23296(17) 0.34382(15) 0.0492(5) Uani 1 1 d . . .
C9 C 0.6975(2) 0.3131(2) 0.40324(17) 0.0597(6) Uani 1 1 d . A .
C10 C 0.5766(3) 0.3345(3) 0.5483(2) 0.0925(9) Uani 0.224(11) 1 d PU A 1
H10A H 0.6603 0.3291 0.5893 0.111 Uiso 0.224(11) 1 calc PR A 1
H10B H 0.5639 0.4184 0.5063 0.111 Uiso 0.224(11) 1 calc PR A 1
C11 C 0.455(2) 0.3000(19) 0.6103(15) 0.105(5) Uani 0.224(11) 1 d PU A 1
H11A H 0.4401 0.3506 0.6512 0.157 Uiso 0.224(11) 1 calc PR A 1
H11B H 0.4676 0.2177 0.6536 0.157 Uiso 0.224(11) 1 calc PR A 1
H11C H 0.3710 0.3071 0.5705 0.157 Uiso 0.224(11) 1 calc PR A 1
C10' C 0.5766(3) 0.3345(3) 0.5483(2) 0.0925(9) Uani 0.776(11) 1 d PU A 2
H10C H 0.4964 0.3915 0.5225 0.111 Uiso 0.776(11) 1 calc PR A 2
H10D H 0.6626 0.3790 0.5517 0.111 Uiso 0.776(11) 1 calc PR A 2
C11' C 0.5335(8) 0.2495(5) 0.6489(4) 0.113(2) Uani 0.776(11) 1 d PU A 2
H11D H 0.5112 0.2927 0.6951 0.169 Uiso 0.776(11) 1 calc PR A 2
H11E H 0.6134 0.1930 0.6731 0.169 Uiso 0.776(11) 1 calc PR A 2
H11F H 0.4476 0.2069 0.6446 0.169 Uiso 0.776(11) 1 calc PR A 2
C12 C 0.8087(2) 0.25563(18) 0.26240(15) 0.0524(5) Uani 1 1 d . A .
C13 C 0.8916(3) 0.3608(2) 0.21308(18) 0.0684(6) Uani 1 1 d . . .
H13A H 0.8952 0.4253 0.2366 0.082 Uiso 1 1 calc R A .
C14 C 0.9618(3) 0.3558(2) 0.13101(18) 0.0736(7) Uani 1 1 d . A .
H14A H 1.0213 0.4174 0.0885 0.088 Uiso 1 1 calc R . .
C15 C 0.9387(2) 0.2443(2) 0.11129(16) 0.0620(6) Uani 1 1 d . . .
C16 C 0.8424(2) 0.17031(18) 0.20607(14) 0.0529(5) Uani 1 1 d . A .
H16A H 0.7494 0.1521 0.1831 0.063 Uiso 1 1 calc R . .
C17 C 0.9107(2) 0.05444(18) 0.27015(14) 0.0496(5) Uani 1 1 d . . .
C18 C 1.0087(2) 0.0514(2) 0.33990(17) 0.0637(6) Uani 1 1 d . A .
H18A H 1.0312 0.1223 0.3503 0.076 Uiso 1 1 calc R . .
C19 C 1.0745(3) -0.0550(2) 0.39499(18) 0.0724(7) Uani 1 1 d . . .
H19A H 1.1412 -0.0563 0.4429 0.087 Uiso 1 1 calc R A .
C20 C 1.0436(3) -0.1571(2) 0.38045(19) 0.0755(7) Uani 1 1 d . A .
H20A H 1.0893 -0.2294 0.4177 0.091 Uiso 1 1 calc R . .
C21 C 0.9467(3) -0.1550(2) 0.3121(2) 0.0814(8) Uani 1 1 d . . .
H21A H 0.9246 -0.2262 0.3020 0.098 Uiso 1 1 calc R A .
C22 C 0.8803(3) -0.0495(2) 0.25710(17) 0.0656(6) Uani 1 1 d . A .
H22A H 0.8130 -0.0493 0.2098 0.079 Uiso 1 1 calc R . .
C23 C 0.8508(3) 0.2705(3) 0.02051(18) 0.0716(7) Uani 1 1 d . A .
C24 C 0.7543(12) 0.1726(13) -0.0841(6) 0.113(3) Uani 0.479(12) 1 d PDU B 1
H24A H 0.8212 0.1377 -0.1240 0.135 Uiso 0.479(12) 1 calc PR B 1
H24B H 0.7256 0.2535 -0.1260 0.135 Uiso 0.479(12) 1 calc PR B 1
C25 C 0.6220(12) 0.0958(11) -0.0417(9) 0.138(4) Uani 0.479(12) 1 d PDU B 1
H25A H 0.5677 0.0910 -0.0966 0.208 Uiso 0.479(12) 1 calc PR B 1
H25B H 0.5598 0.1307 -0.0005 0.208 Uiso 0.479(12) 1 calc PR B 1
H25C H 0.6536 0.0163 -0.0009 0.208 Uiso 0.479(12) 1 calc PR B 1
C24' C 0.7006(13) 0.1934(8) -0.0674(8) 0.103(3) Uani 0.521(12) 1 d PDU B 2
H24C H 0.7243 0.2605 -0.1292 0.124 Uiso 0.521(12) 1 calc PR B 2
H24D H 0.6068 0.2107 -0.0370 0.124 Uiso 0.521(12) 1 calc PR B 2
C25' C 0.6933(14) 0.0797(7) -0.0898(9) 0.130(3) Uani 0.521(12) 1 d PDU B 2
H25D H 0.6174 0.0873 -0.1362 0.194 Uiso 0.521(12) 1 calc PR B 2
H25E H 0.6709 0.0142 -0.0278 0.194 Uiso 0.521(12) 1 calc PR B 2
H25F H 0.7869 0.0640 -0.1198 0.194 Uiso 0.521(12) 1 calc PR B 2
C26 C 1.0832(3) 0.1817(3) 0.09441(19) 0.0868(8) Uani 1 1 d . A .
H26A H 1.1387 0.1623 0.1549 0.104 Uiso 1 1 calc R . .
H26B H 1.0606 0.1064 0.0858 0.104 Uiso 1 1 calc R . .
C27 C 1.1776(3) 0.2529(2) 0.00584(18) 0.0707(7) Uani 1 1 d . . .
C28 C 1.1662(3) 0.2491(3) -0.0871(2) 0.0935(10) Uani 1 1 d . A .
H28A H 1.0966 0.1995 -0.0976 0.112 Uiso 1 1 calc R . .
C29 C 1.2541(3) 0.3162(3) -0.1665(2) 0.1024(11) Uani 1 1 d . . .
H29A H 1.2437 0.3121 -0.2308 0.123 Uiso 1 1 calc R A .
C30 C 1.3533(3) 0.3867(3) -0.1549(2) 0.0836(8) Uani 1 1 d . A .
H30A H 1.4141 0.4312 -0.2103 0.100 Uiso 1 1 calc R . .
C31 C 1.3670(3) 0.3946(4) -0.0653(3) 0.1261(14) Uani 1 1 d . . .
H31A H 1.4359 0.4460 -0.0566 0.151 Uiso 1 1 calc R A .
C32 C 1.2794(3) 0.3266(4) 0.0152(2) 0.1255(15) Uani 1 1 d . A .
H32A H 1.2909 0.3317 0.0791 0.151 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
S1 0.0538(3) 0.0550(4) 0.0516(3) -0.0142(3) -0.0030(2) -0.0081(3)
O1 0.0688(10) 0.0518(9) 0.0714(10) -0.0092(8) -0.0018(8) -0.0192(8)
O2 0.0710(10) 0.0940(13) 0.0507(9) -0.0298(9) -0.0045(7) -0.0075(9)
O3 0.0802(11) 0.0645(10) 0.0641(10) -0.0305(8) 0.0108(8) -0.0052(9)
O4 0.1469(18) 0.0779(13) 0.1090(15) -0.0512(12) 0.0404(14) -0.0515(13)
O5 0.1273(16) 0.0762(13) 0.0634(11) -0.0160(10) -0.0171(11) -0.0040(12)
O6 0.160(2) 0.0753(13) 0.0867(14) -0.0024(11) -0.0467(13) 0.0173(14)
N1 0.0461(9) 0.0433(9) 0.0527(10) -0.0119(8) -0.0052(7) -0.0029(8)
C1 0.0461(11) 0.0528(13) 0.0543(13) -0.0085(10) -0.0051(9) -0.0059(10)
C2 0.0672(15) 0.0672(16) 0.0587(14) -0.0028(12) -0.0062(11) -0.0017(13)
C3 0.0798(18) 0.0601(16) 0.091(2) -0.0011(14) -0.0212(15) 0.0026(15)
C4 0.0543(14) 0.0665(17) 0.115(2) -0.0315(17) -0.0116(15) 0.0010(13)
C5 0.0746(17) 0.0736(19) 0.104(2) -0.0269(17) 0.0189(15) 0.0031(15)
C6 0.0742(16) 0.0642(16) 0.0678(16) -0.0085(12) 0.0144(13) -0.0008(13)
C7 0.086(2) 0.081(2) 0.192(4) -0.058(2) -0.024(2) 0.0171(18)
C8 0.0484(11) 0.0455(12) 0.0511(12) -0.0128(9) -0.0047(9) -0.0005(9)
C9 0.0604(13) 0.0572(14) 0.0617(14) -0.0207(12) -0.0026(11) -0.0033(11)
C10 0.107(2) 0.095(2) 0.096(2) -0.0624(18) 0.0140(16) -0.0020(17)
C11 0.115(8) 0.117(8) 0.092(7) -0.056(6) 0.020(6) 0.007(6)
C10' 0.107(2) 0.095(2) 0.096(2) -0.0624(18) 0.0140(16) -0.0020(17)
C11' 0.141(4) 0.122(4) 0.085(3) -0.057(3) 0.029(3) 0.005(3)
C12 0.0506(12) 0.0506(12) 0.0518(12) -0.0118(10) -0.0027(9) -0.0048(10)
C13 0.0747(16) 0.0585(15) 0.0672(16) -0.0154(12) 0.0064(12) -0.0172(12)
C14 0.0733(16) 0.0717(17) 0.0639(16) -0.0087(13) 0.0116(13) -0.0205(13)
C15 0.0580(13) 0.0662(15) 0.0502(13) -0.0068(11) 0.0055(10) 0.0015(12)
C16 0.0512(12) 0.0559(13) 0.0466(12) -0.0115(10) -0.0011(9) -0.0019(10)
C17 0.0471(11) 0.0533(13) 0.0444(11) -0.0124(10) 0.0036(9) -0.0039(10)
C18 0.0601(14) 0.0631(15) 0.0651(15) -0.0168(12) -0.0090(11) -0.0064(12)
C19 0.0618(14) 0.0797(18) 0.0658(16) -0.0111(13) -0.0142(11) 0.0060(13)
C20 0.0706(16) 0.0631(17) 0.0806(18) -0.0099(14) -0.0060(13) 0.0115(13)
C21 0.099(2) 0.0570(16) 0.0885(19) -0.0240(15) -0.0141(16) 0.0038(15)
C22 0.0725(15) 0.0595(15) 0.0668(15) -0.0228(12) -0.0114(12) -0.0016(12)
C23 0.0857(18) 0.0682(17) 0.0520(15) -0.0107(13) 0.0017(12) 0.0034(15)
C24 0.155(6) 0.114(5) 0.079(4) -0.043(4) -0.015(4) -0.013(5)
C25 0.139(6) 0.146(6) 0.127(6) -0.036(5) -0.032(5) -0.014(5)
C24' 0.137(6) 0.109(5) 0.070(4) -0.035(3) -0.026(4) 0.006(4)
C25' 0.154(6) 0.112(5) 0.135(6) -0.053(4) -0.033(5) -0.001(5)
C26 0.0688(16) 0.094(2) 0.0686(17) 0.0033(14) 0.0185(13) 0.0149(15)
C27 0.0623(15) 0.0824(18) 0.0574(15) -0.0139(13) 0.0102(11) 0.0012(13)
C28 0.097(2) 0.112(2) 0.087(2) -0.0576(19) 0.0365(17) -0.0424(18)
C29 0.094(2) 0.154(3) 0.0713(19) -0.057(2) 0.0297(16) -0.045(2)
C30 0.0739(17) 0.097(2) 0.0759(18) -0.0279(16) 0.0222(14) -0.0149(16)
C31 0.096(2) 0.203(4) 0.108(3) -0.089(3) 0.038(2) -0.073(3)
C32 0.085(2) 0.234(5) 0.075(2) -0.074(3) 0.0189(16) -0.057(3)
_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 1.4283(15) . ?
S1 O1 1.4351(15) . ?
S1 N1 1.6409(17) . ?
S1 C1 1.749(2) . ?
O3 C9 1.328(3) . ?
O3 C10 1.452(3) . ?
O4 C9 1.191(3) . ?
O5 C23 1.324(3) . ?
O5 C24 1.440(8) . ?
O5 C24' 1.510(7) . ?
O6 C23 1.195(3) . ?
N1 C8 1.447(2) . ?
C1 C6 1.380(3) . ?
C1 C2 1.391(3) . ?
C2 C3 1.376(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.376(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.372(4) . ?
C4 C7 1.514(4) . ?
C5 C6 1.371(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C12 1.351(3) . ?
C8 C9 1.489(3) . ?
C10 C11 1.366(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12 C13 1.444(3) . ?
C12 C16 1.521(3) . ?
C13 C14 1.321(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.491(3) . ?
C14 H14A 0.9500 . ?
C15 C23 1.514(3) . ?
C15 C26 1.552(3) . ?
C15 C16 1.580(3) . ?
C16 C17 1.523(3) . ?
C16 H16A 1.0000 . ?
C17 C22 1.371(3) . ?
C17 C18 1.384(3) . ?
C18 C19 1.394(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.361(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.365(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.389(3) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C24 C25 1.524(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24' C25' 1.515(8) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26 C27 1.505(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.358(3) . ?
C27 C32 1.365(4) . ?
C28 C29 1.378(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.332(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.332(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.390(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 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
O2 S1 O1 119.66(10) . . ?
O2 S1 N1 109.06(9) . . ?
O1 S1 N1 104.15(10) . . ?
O2 S1 C1 106.84(11) . . ?
O1 S1 C1 108.89(10) . . ?
N1 S1 C1 107.74(9) . . ?
C9 O3 C10 117.35(19) . . ?
C23 O5 C24 123.3(6) . . ?
C23 O5 C24' 112.0(4) . . ?
C24 O5 C24' 24.0(6) . . ?
C8 N1 S1 119.24(13) . . ?
C6 C1 C2 119.2(2) . . ?
C6 C1 S1 121.26(18) . . ?
C2 C1 S1 119.52(18) . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 C7 121.3(3) . . ?
C3 C4 C7 121.0(3) . . ?
C6 C5 C4 122.6(3) . . ?
C6 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 H6A 120.4 . . ?
C1 C6 H6A 120.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C8 N1 121.39(18) . . ?
C12 C8 C9 122.61(19) . . ?
N1 C8 C9 115.90(17) . . ?
O4 C9 O3 123.1(2) . . ?
O4 C9 C8 126.6(2) . . ?
O3 C9 C8 110.36(19) . . ?
C11 C10 O3 114.4(7) . . ?
C11 C10 H10A 108.7 . . ?
O3 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
O3 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H11D C11' H11E 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C8 C12 C13 128.0(2) . . ?
C8 C12 C16 124.20(18) . . ?
C13 C12 C16 107.83(18) . . ?
C14 C13 C12 111.2(2) . . ?
C14 C13 H13A 124.4 . . ?
C12 C13 H13A 124.4 . . ?
C13 C14 C15 113.7(2) . . ?
C13 C14 H14A 123.1 . . ?
C15 C14 H14A 123.1 . . ?
C14 C15 C23 109.7(2) . . ?
C14 C15 C26 112.7(2) . . ?
C23 C15 C26 109.0(2) . . ?
C14 C15 C16 102.74(17) . . ?
C23 C15 C16 108.34(19) . . ?
C26 C15 C16 114.17(18) . . ?
C12 C16 C17 112.78(16) . . ?
C12 C16 C15 104.00(16) . . ?
C17 C16 C15 115.23(17) . . ?
C12 C16 H16A 108.2 . . ?
C17 C16 H16A 108.2 . . ?
C15 C16 H16A 108.2 . . ?
C22 C17 C18 118.3(2) . . ?
C22 C17 C16 120.29(19) . . ?
C18 C17 C16 121.37(19) . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C20 C21 119.6(2) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C17 C22 C21 120.8(2) . . ?
C17 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
O6 C23 O5 123.0(3) . . ?
O6 C23 C15 125.4(3) . . ?
O5 C23 C15 111.7(2) . . ?
O5 C24 C25 102.5(7) . . ?
O5 C24 H24A 111.3 . . ?
C25 C24 H24A 111.3 . . ?
O5 C24 H24B 111.3 . . ?
C25 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C24' C25' 105.4(6) . . ?
O5 C24' H24C 110.7 . . ?
C25' C24' H24C 110.7 . . ?
O5 C24' H24D 110.7 . . ?
C25' C24' H24D 110.7 . . ?
H24C C24' H24D 108.8 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C27 C26 C15 114.5(2) . . ?
C27 C26 H26A 108.6 . . ?
C15 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C15 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C32 116.3(2) . . ?
C28 C27 C26 122.8(3) . . ?
C32 C27 C26 121.0(2) . . ?
C27 C28 C29 121.0(3) . . ?
C27 C28 H28A 119.5 . . ?
C29 C28 H28A 119.5 . . ?
C30 C29 C28 121.3(3) . . ?
C30 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
C30 C31 C32 119.3(3) . . ?
C30 C31 H31A 120.4 . . ?
C32 C31 H31A 120.4 . . ?
C27 C32 C31 122.3(3) . . ?
C27 C32 H32A 118.8 . . ?
C31 C32 H32A 118.8 . . ?
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 C8 63.05(16) . . . . ?
O1 S1 N1 C8 -168.12(14) . . . . ?
C1 S1 N1 C8 -52.57(16) . . . . ?
O2 S1 C1 C6 155.33(19) . . . . ?
O1 S1 C1 C6 24.8(2) . . . . ?
N1 S1 C1 C6 -87.6(2) . . . . ?
O2 S1 C1 C2 -25.2(2) . . . . ?
O1 S1 C1 C2 -155.77(17) . . . . ?
N1 S1 C1 C2 91.85(18) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
S1 C1 C2 C3 179.65(18) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C4 C7 -179.0(2) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C7 C4 C5 C6 178.9(3) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
S1 C1 C6 C5 -179.79(19) . . . . ?
S1 N1 C8 C12 -84.6(2) . . . . ?
S1 N1 C8 C9 98.79(19) . . . . ?
C10 O3 C9 O4 2.7(4) . . . . ?
C10 O3 C9 C8 -178.0(2) . . . . ?
C12 C8 C9 O4 4.6(4) . . . . ?
N1 C8 C9 O4 -178.9(2) . . . . ?
C12 C8 C9 O3 -174.65(19) . . . . ?
N1 C8 C9 O3 1.9(3) . . . . ?
C9 O3 C10 C11 160.7(13) . . . . ?
N1 C8 C12 C13 176.90(19) . . . . ?
C9 C8 C12 C13 -6.8(4) . . . . ?
N1 C8 C12 C16 -2.9(3) . . . . ?
C9 C8 C12 C16 173.43(19) . . . . ?
C8 C12 C13 C14 -175.0(2) . . . . ?
C16 C12 C13 C14 4.8(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C13 C14 C15 C23 111.3(2) . . . . ?
C13 C14 C15 C26 -127.1(2) . . . . ?
C13 C14 C15 C16 -3.8(3) . . . . ?
C8 C12 C16 C17 -61.4(3) . . . . ?
C13 C12 C16 C17 118.75(19) . . . . ?
C8 C12 C16 C15 173.1(2) . . . . ?
C13 C12 C16 C15 -6.8(2) . . . . ?
C14 C15 C16 C12 6.2(2) . . . . ?
C23 C15 C16 C12 -109.9(2) . . . . ?
C26 C15 C16 C12 128.5(2) . . . . ?
C14 C15 C16 C17 -117.8(2) . . . . ?
C23 C15 C16 C17 126.2(2) . . . . ?
C26 C15 C16 C17 4.5(3) . . . . ?
C12 C16 C17 C22 145.26(19) . . . . ?
C15 C16 C17 C22 -95.5(2) . . . . ?
C12 C16 C17 C18 -37.2(3) . . . . ?
C15 C16 C17 C18 82.0(2) . . . . ?
C22 C17 C18 C19 0.2(3) . . . . ?
C16 C17 C18 C19 -177.39(19) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C18 C17 C22 C21 -0.4(3) . . . . ?
C16 C17 C22 C21 177.2(2) . . . . ?
C20 C21 C22 C17 0.1(4) . . . . ?
C24 O5 C23 O6 8.7(7) . . . . ?
C24' O5 C23 O6 -15.3(7) . . . . ?
C24 O5 C23 C15 -171.1(6) . . . . ?
C24' O5 C23 C15 164.9(6) . . . . ?
C14 C15 C23 O6 4.7(4) . . . . ?
C26 C15 C23 O6 -119.1(3) . . . . ?
C16 C15 C23 O6 116.1(3) . . . . ?
C14 C15 C23 O5 -175.53(19) . . . . ?
C26 C15 C23 O5 60.7(3) . . . . ?
C16 C15 C23 O5 -64.1(3) . . . . ?
C23 O5 C24 C25 -126.4(11) . . . . ?
C24' O5 C24 C25 -58.3(14) . . . . ?
C23 O5 C24' C25' 171.6(10) . . . . ?
C24 O5 C24' C25' 48.4(14) . . . . ?
C14 C15 C26 C27 -61.7(3) . . . . ?
C23 C15 C26 C27 60.3(3) . . . . ?
C16 C15 C26 C27 -178.4(2) . . . . ?
C15 C26 C27 C28 -88.9(3) . . . . ?
C15 C26 C27 C32 90.4(3) . . . . ?
C32 C27 C28 C29 0.3(5) . . . . ?
C26 C27 C28 C29 179.6(3) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C28 C29 C30 C31 -1.1(5) . . . . ?
C29 C30 C31 C32 1.5(5) . . . . ?
C28 C27 C32 C31 0.1(5) . . . . ?
C26 C27 C32 C31 -179.2(3) . . . . ?
C30 C31 C32 C27 -1.0(6) . . . . ?
_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.94
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.039