data_05src0190
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C20 H20 O4 S'
_chemical_formula_sum
 'C20 H20 O4 S'
_chemical_formula_weight          356.42
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 '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    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                    8.4286(8)
_cell_length_b                    24.3617(19)
_cell_length_c                    16.835(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.141(9)
_cell_angle_gamma                 90.00
_cell_volume                      3456.8(7)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     4407
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description      rod
_exptl_crystal_colour             'pale yellow'
_exptl_crystal_size_max           0.24
_exptl_crystal_size_mid           0.06
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.370
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1504
_exptl_absorpt_coefficient_mu     0.209
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9515
_exptl_absorpt_correction_T_max   0.9917
_exptl_absorpt_process_details    'SADABS V2.10 (Sheldrick, G.M., 2003)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   '10cm confocal mirrors'
_diffrn_measurement_device_type   'Bruker-Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          none
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         negligible
_diffrn_reflns_number             18408
_diffrn_reflns_av_R_equivalents   0.0546
_diffrn_reflns_av_sigmaI/netI     0.0690
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -31
_diffrn_reflns_limit_k_max        31
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          2.94
_diffrn_reflns_theta_max          27.50
_reflns_number_total              4899
_reflns_number_gt                 3804
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        'DENZO, COLLECT'
_computing_data_reduction         'DENZO, COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0953P)²+0.0000P] where P=(Fo²+2Fc²)/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          4899
_refine_ls_number_parameters      459
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0654
_refine_ls_R_factor_gt            0.0464
_refine_ls_wR_factor_ref          0.1346
_refine_ls_wR_factor_gt           0.1222
_refine_ls_goodness_of_fit_ref    0.912
_refine_ls_restrained_S_all       0.912
_refine_ls_shift/su_max           0.027
_refine_ls_shift/su_mean          0.005
 
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 0.4542(3) 0.68276(9) 0.32547(13) 0.0206(5) Uani 1 1 d . . .
C2 C 0.4653(3) 0.69607(9) 0.24665(14) 0.0222(5) Uani 1 1 d . . .
H2 H 0.5575 0.6892 0.2159 0.027 Uiso 1 1 calc R . .
C3 C 0.3264(3) 0.72106(9) 0.21494(13) 0.0220(5) Uani 1 1 d . . .
H3 H 0.3170 0.7320 0.1610 0.026 Uiso 1 1 calc R . .
C4 C 0.2077(3) 0.72780(8) 0.26917(13) 0.0200(4) Uani 1 1 d . . .
C5 C 0.5783(3) 0.65646(8) 0.37397(13) 0.0201(5) Uani 1 1 d . . .
C6 C 0.5643(3) 0.64523(9) 0.45593(13) 0.0216(5) Uani 1 1 d . . .
C7 C 0.6868(3) 0.61978(9) 0.49764(13) 0.0229(5) Uani 1 1 d . . .
H7 H 0.6748 0.6123 0.5527 0.027 Uiso 1 1 calc R . .
C8 C 0.8256(3) 0.60542(9) 0.45942(13) 0.0214(5) Uani 1 1 d . . .
C9 C 0.8452(3) 0.61635(9) 0.37897(14) 0.0252(5) Uani 1 1 d . . .
H9 H 0.9409 0.6069 0.3526 0.030 Uiso 1 1 calc R . .
C10 C 0.7215(3) 0.64144(9) 0.33819(13) 0.0226(5) Uani 1 1 d . . .
H10 H 0.7348 0.6488 0.2832 0.027 Uiso 1 1 calc R . .
C11 C 0.4168(3) 0.66075(11) 0.57441(14) 0.0315(6) Uani 1 1 d . . .
H11A H 0.4408 0.6240 0.5949 0.047 Uiso 1 1 calc R . .
H11B H 0.3100 0.6716 0.5912 0.047 Uiso 1 1 calc R . .
H11C H 0.4944 0.6870 0.5953 0.047 Uiso 1 1 calc R . .
C12 C 1.0804(3) 0.56308(11) 0.46830(16) 0.0321(6) Uani 1 1 d . . .
H12A H 1.0541 0.5396 0.4229 0.048 Uiso 1 1 calc R . .
H12B H 1.1460 0.5425 0.5061 0.048 Uiso 1 1 calc R . .
H12C H 1.1390 0.5954 0.4498 0.048 Uiso 1 1 calc R . .
C13 C 0.0511(3) 0.75349(8) 0.26261(13) 0.0204(4) Uani 1 1 d . . .
C14 C -0.0163(3) 0.77077(8) 0.18961(13) 0.0203(5) Uani 1 1 d . . .
C15 C -0.1638(3) 0.79563(8) 0.18596(14) 0.0235(5) Uani 1 1 d . . .
H15 H -0.2056 0.8072 0.1362 0.028 Uiso 1 1 calc R . .
C16 C -0.2511(3) 0.80376(9) 0.25507(15) 0.0236(5) Uani 1 1 d . . .
C17 C -0.1911(3) 0.78679(9) 0.32754(14) 0.0264(5) Uani 1 1 d . . .
H17 H -0.2504 0.7918 0.3749 0.032 Uiso 1 1 calc R . .
C18 C -0.0418(3) 0.76224(10) 0.32975(14) 0.0260(5) Uani 1 1 d . . .
H18 H -0.0012 0.7508 0.3798 0.031 Uiso 1 1 calc R . .
C19 C 0.0135(3) 0.78010(11) 0.04869(14) 0.0307(6) Uani 1 1 d . . .
H19A H -0.0868 0.7615 0.0365 0.046 Uiso 1 1 calc R . .
H19B H 0.0911 0.7719 0.0070 0.046 Uiso 1 1 calc R . .
H19C H -0.0042 0.8198 0.0512 0.046 Uiso 1 1 calc R . .
C20 C -0.4920(3) 0.83424(11) 0.31363(16) 0.0327(6) Uani 1 1 d . . .
H20A H -0.5142 0.7976 0.3350 0.049 Uiso 1 1 calc R . .
H20B H -0.5920 0.8522 0.2992 0.049 Uiso 1 1 calc R . .
H20C H -0.4369 0.8562 0.3539 0.049 Uiso 1 1 calc R . .
O1 O 0.4241(2) 0.66018(7) 0.48988(9) 0.0278(4) Uani 1 1 d . . .
O2 O 0.9380(2) 0.58025(7) 0.50637(10) 0.0268(4) Uani 1 1 d . . .
O3 O 0.0725(2) 0.76120(7) 0.12329(9) 0.0255(4) Uani 1 1 d . . .
O4 O -0.3940(2) 0.82938(7) 0.24464(11) 0.0305(4) Uani 1 1 d . . .
S1 S 0.26811(7) 0.70128(2) 0.36058(3) 0.02018(15) Uani 1 1 d . . .
C21 C 0.3007(3) 0.39403(8) 0.89146(13) 0.0209(5) Uani 1 1 d . . .
C22 C 0.1837(3) 0.35507(9) 0.88538(14) 0.0244(5) Uani 1 1 d . . .
H22 H 0.1949 0.3191 0.9064 0.029 Uiso 1 1 calc R . .
C23 C 0.0464(3) 0.37262(9) 0.84563(14) 0.0235(5) Uani 1 1 d . . .
H23 H -0.0439 0.3499 0.8381 0.028 Uiso 1 1 calc R . .
C24 C 0.0545(3) 0.42590(9) 0.81855(13) 0.0212(5) Uani 1 1 d . . .
C25 C 0.4566(3) 0.38720(9) 0.92941(13) 0.0211(5) Uani 1 1 d . . .
C26 C 0.5012(3) 0.33592(9) 0.96115(13) 0.0244(5) Uani 1 1 d . . .
H26 H 0.4294 0.3060 0.9563 0.029 Uiso 1 1 calc R . .
C27 C 0.6444(3) 0.32721(10) 0.99889(14) 0.0282(5) Uani 1 1 d . . .
H27 H 0.6701 0.2920 1.0195 0.034 Uiso 1 1 calc R . .
C28 C 0.7509(3) 0.37061(10) 1.00641(15) 0.0282(5) Uani 1 1 d . . .
C29 C 0.7135(3) 0.42192(9) 0.97572(14) 0.0258(5) Uani 1 1 d . . .
H29 H 0.7861 0.4516 0.9807 0.031 Uiso 1 1 calc R . .
C30 C 0.5678(3) 0.42947(9) 0.93745(14) 0.0221(5) Uani 1 1 d . . .
C31 C 0.9977(3) 0.40354(12) 1.05776(17) 0.0374(6) Uani 1 1 d . . .
H31A H 1.0329 0.4180 1.0064 0.056 Uiso 1 1 calc R . .
H31B H 1.0898 0.3905 1.0879 0.056 Uiso 1 1 calc R . .
H31C H 0.9443 0.4327 1.0877 0.056 Uiso 1 1 calc R . .
C32 C 0.6359(3) 0.52279(9) 0.90660(16) 0.0305(6) Uani 1 1 d . . .
H32A H 0.6634 0.5330 0.9613 0.046 Uiso 1 1 calc R . .
H32B H 0.5902 0.5546 0.8792 0.046 Uiso 1 1 calc R . .
H32C H 0.7317 0.5108 0.8787 0.046 Uiso 1 1 calc R . .
C33 C -0.0718(3) 0.45492(8) 0.77500(13) 0.0217(5) Uani 1 1 d . . .
C34 C -0.0571(3) 0.50888(9) 0.74452(13) 0.0217(5) Uani 1 1 d . . .
C35 C -0.1810(3) 0.53424(9) 0.70511(14) 0.0238(5) Uani 1 1 d . . .
H35 H -0.1692 0.5708 0.6862 0.029 Uiso 1 1 calc R . .
C36 C -0.3231(3) 0.50627(9) 0.69305(14) 0.0250(5) Uani 1 1 d . . .
C37 C -0.3419(3) 0.45316(9) 0.72171(15) 0.0253(5) Uani 1 1 d . . .
H37 H -0.4388 0.4339 0.7140 0.030 Uiso 1 1 calc R . .
C38 C -0.2162(3) 0.42888(9) 0.76178(14) 0.0242(5) Uani 1 1 d . . .
H38 H -0.2296 0.3926 0.7812 0.029 Uiso 1 1 calc R . .
C39 C 0.1078(3) 0.58781(10) 0.72585(19) 0.0387(7) Uani 1 1 d . . .
H39A H 0.0842 0.5881 0.6688 0.058 Uiso 1 1 calc R . .
H39B H 0.2176 0.5996 0.7346 0.058 Uiso 1 1 calc R . .
H39C H 0.0356 0.6129 0.7534 0.058 Uiso 1 1 calc R . .
C40 C -0.5766(3) 0.50409(11) 0.6310(2) 0.0439(8) Uani 1 1 d . . .
H40A H -0.5455 0.4724 0.5987 0.066 Uiso 1 1 calc R . .
H40B H -0.6484 0.5276 0.6003 0.066 Uiso 1 1 calc R . .
H40C H -0.6306 0.4913 0.6791 0.066 Uiso 1 1 calc R . .
O5 O 0.8897(2) 0.35893(7) 1.04495(11) 0.0349(4) Uani 1 1 d . . .
O6 O 0.5227(2) 0.47898(6) 0.90760(10) 0.0273(4) Uani 1 1 d . . .
O7 O 0.0872(2) 0.53361(6) 0.75612(11) 0.0281(4) Uani 1 1 d . . .
O8 O -0.4387(2) 0.53452(7) 0.65275(11) 0.0323(4) Uani 1 1 d . . .
S2 S 0.23682(7) 0.45415(2) 0.84498(3) 0.02197(16) Uani 1 1 d . . .
 
 
_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 C2 1.369(3) . ?
C1 C5 1.472(3) . ?
C1 S1 1.737(2) . ?
C2 C3 1.423(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.366(4) . ?
C3 H3 0.9500 . ?
C4 C13 1.465(3) . ?
C4 S1 1.744(2) . ?
C5 C10 1.399(3) . ?
C5 C6 1.412(3) . ?
C6 O1 1.363(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.381(4) . ?
C7 H7 0.9500 . ?
C8 O2 1.377(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 O1 1.425(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O2 1.425(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.393(3) . ?
C13 C14 1.417(3) . ?
C14 O3 1.366(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 O4 1.368(3) . ?
C16 C17 1.383(3) . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 O3 1.426(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O4 1.432(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.372(3) . ?
C21 C25 1.469(3) . ?
C21 S2 1.745(2) . ?
C22 C23 1.402(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(3) . ?
C23 H23 0.9500 . ?
C24 C33 1.472(3) . ?
C24 S2 1.740(2) . ?
C25 C30 1.399(3) . ?
C25 C26 1.410(3) . ?
C26 C27 1.379(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(4) . ?
C27 H27 0.9500 . ?
C28 O5 1.366(3) . ?
C28 C29 1.389(3) . ?
C29 C30 1.398(3) . ?
C29 H29 0.9500 . ?
C30 O6 1.360(3) . ?
C31 O5 1.434(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O6 1.432(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.391(3) . ?
C33 C34 1.417(3) . ?
C34 O7 1.371(3) . ?
C34 C35 1.382(3) . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 O8 1.371(3) . ?
C36 C37 1.390(3) . ?
C37 C38 1.387(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 O7 1.426(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 O8 1.426(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C2 C1 C5 126.2(2) . . ?
C2 C1 S1 109.41(17) . . ?
C5 C1 S1 124.44(17) . . ?
C1 C2 C3 114.0(2) . . ?
C1 C2 H2 123.0 . . ?
C3 C2 H2 123.0 . . ?
C4 C3 C2 113.8(2) . . ?
C4 C3 H3 123.1 . . ?
C2 C3 H3 123.1 . . ?
C3 C4 C13 131.5(2) . . ?
C3 C4 S1 109.43(17) . . ?
C13 C4 S1 119.07(18) . . ?
C10 C5 C6 116.4(2) . . ?
C10 C5 C1 119.2(2) . . ?
C6 C5 C1 124.4(2) . . ?
O1 C6 C7 123.4(2) . . ?
O1 C6 C5 115.65(19) . . ?
C7 C6 C5 121.0(2) . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O2 C8 C7 115.3(2) . . ?
O2 C8 C9 124.1(2) . . ?
C7 C8 C9 120.5(2) . . ?
C10 C9 C8 118.3(2) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C5 123.4(2) . . ?
C9 C10 H10 118.3 . . ?
C5 C10 H10 118.3 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 115.7(2) . . ?
C18 C13 C4 120.8(2) . . ?
C14 C13 C4 123.5(2) . . ?
O3 C14 C15 122.2(2) . . ?
O3 C14 C13 116.0(2) . . ?
C15 C14 C13 121.8(2) . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
O4 C16 C17 124.7(2) . . ?
O4 C16 C15 115.1(2) . . ?
C17 C16 C15 120.1(2) . . ?
C16 C17 C18 118.7(2) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C17 C18 C13 123.6(2) . . ?
C17 C18 H18 118.2 . . ?
C13 C18 H18 118.2 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 O1 C11 117.48(18) . . ?
C8 O2 C12 116.88(18) . . ?
C14 O3 C19 118.33(18) . . ?
C16 O4 C20 116.31(19) . . ?
C1 S1 C4 93.31(11) . . ?
C22 C21 C25 126.6(2) . . ?
C22 C21 S2 109.04(17) . . ?
C25 C21 S2 124.39(17) . . ?
C21 C22 C23 114.62(19) . . ?
C21 C22 H22 122.7 . . ?
C23 C22 H22 122.7 . . ?
C24 C23 C22 113.8(2) . . ?
C24 C23 H23 123.1 . . ?
C22 C23 H23 123.1 . . ?
C23 C24 C33 125.5(2) . . ?
C23 C24 S2 109.42(17) . . ?
C33 C24 S2 125.05(16) . . ?
C30 C25 C26 116.0(2) . . ?
C30 C25 C21 123.8(2) . . ?
C26 C25 C21 120.2(2) . . ?
C27 C26 C25 122.9(2) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C26 C27 C28 119.2(2) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
O5 C28 C29 123.9(2) . . ?
O5 C28 C27 115.8(2) . . ?
C29 C28 C27 120.2(2) . . ?
C28 C29 C30 119.3(2) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
O6 C30 C29 122.1(2) . . ?
O6 C30 C25 115.5(2) . . ?
C29 C30 C25 122.4(2) . . ?
O5 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 116.3(2) . . ?
C38 C33 C24 119.51(19) . . ?
C34 C33 C24 124.2(2) . . ?
O7 C34 C35 122.7(2) . . ?
O7 C34 C33 115.7(2) . . ?
C35 C34 C33 121.5(2) . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
O8 C36 C35 115.87(19) . . ?
O8 C36 C37 123.9(2) . . ?
C35 C36 C37 120.2(2) . . ?
C38 C37 C36 118.6(2) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C37 C38 C33 123.4(2) . . ?
C37 C38 H38 118.3 . . ?
C33 C38 H38 118.3 . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 H40A 109.5 . . ?
O8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C28 O5 C31 117.14(19) . . ?
C30 O6 C32 118.69(19) . . ?
C34 O7 C39 117.70(18) . . ?
C36 O8 C40 116.35(19) . . ?
C24 S2 C21 93.10(11) . . ?
 
_diffrn_measured_fraction_theta_max    0.618
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.618
_refine_diff_density_max    0.183
_refine_diff_density_min   -0.220
_refine_diff_density_rms    0.042
