 
data_2008src1281
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C15 H17 N3 O2 S'
_chemical_formula_weight          303.38
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    P212121
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 
_cell_length_a                    8.1593(4)
_cell_length_b                    15.4230(8)
_cell_length_c                    22.8878(9)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      2880.2(2)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     12619
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.399
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1280
_exptl_absorpt_coefficient_mu     0.233
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9549
_exptl_absorpt_correction_T_max   0.9771
_exptl_absorpt_process_details     'SADABS 2007/2 (Sheldrick, G.M., 2007)' 
 
_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    'graphite'
_diffrn_measurement_device_type   
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   '9.091'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             26821
_diffrn_reflns_av_R_equivalents   0.1554
_diffrn_reflns_av_sigmaI/netI     0.1832
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -29
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_theta_min          2.96
_diffrn_reflns_theta_max          27.48
_reflns_number_total              6589
_reflns_number_gt                 3659
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'  
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     ?
_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 > 2σ(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)+(0.0521P)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_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    -0.19(11)
_refine_ls_number_reflns          6589
_refine_ls_number_parameters      379
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1567
_refine_ls_R_factor_gt            0.0724
_refine_ls_wR_factor_ref          0.1584
_refine_ls_wR_factor_gt           0.1283
_refine_ls_goodness_of_fit_ref    0.990
_refine_ls_restrained_S_all       0.990
_refine_ls_shift/su_max           0.000
_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
C2 C 0.8590(7) 0.1133(3) 0.3654(2) 0.0314(12) Uani 1 1 d . . .
H2 H 0.8229 0.1225 0.4044 0.038 Uiso 1 1 calc R . .
C3 C 1.0154(7) 0.0871(3) 0.3575(2) 0.0327(13) Uani 1 1 d . . .
H3 H 1.0858 0.0758 0.3897 0.039 Uiso 1 1 calc R . .
C4 C 1.0690(7) 0.0774(3) 0.2996(2) 0.0311(13) Uani 1 1 d . . .
H4 H 1.1783 0.0594 0.2919 0.037 Uiso 1 1 calc R . .
C5 C 0.9650(6) 0.0937(3) 0.2544(2) 0.0265(12) Uani 1 1 d . . .
H5 H 1.0020 0.0894 0.2152 0.032 Uiso 1 1 calc R . .
C6 C 0.8020(6) 0.1169(3) 0.26661(19) 0.0231(11) Uani 1 1 d . . .
C8 C 0.7110(7) 0.0872(3) 0.16699(18) 0.0311(12) Uani 1 1 d . . .
H8A H 0.6896 0.0246 0.1726 0.037 Uiso 1 1 calc R . .
H8B H 0.8265 0.0940 0.1545 0.037 Uiso 1 1 calc R . .
C9 C 0.5994(6) 0.1218(3) 0.11976(19) 0.0283(12) Uani 1 1 d . . .
H9A H 0.6286 0.1826 0.1108 0.034 Uiso 1 1 calc R . .
H9B H 0.6130 0.0871 0.0837 0.034 Uiso 1 1 calc R . .
C11 C 0.4042(6) 0.1693(3) 0.19304(18) 0.0250(12) Uani 1 1 d . . .
H11A H 0.2883 0.1660 0.2056 0.030 Uiso 1 1 calc R . .
H11B H 0.4313 0.2308 0.1853 0.030 Uiso 1 1 calc R . .
C12 C 0.5149(6) 0.1340(3) 0.24080(18) 0.0259(11) Uani 1 1 d . . .
H12A H 0.5039 0.1704 0.2762 0.031 Uiso 1 1 calc R . .
H12B H 0.4799 0.0744 0.2510 0.031 Uiso 1 1 calc R . .
C13 C 0.2788(6) 0.2351(3) 0.06701(18) 0.0237(11) Uani 1 1 d . . .
C14 C 0.3774(6) 0.2630(3) 0.02096(19) 0.0276(12) Uani 1 1 d . . .
H14 H 0.4487 0.2236 0.0017 0.033 Uiso 1 1 calc R . .
C15 C 0.3702(7) 0.3497(3) 0.0034(2) 0.0333(13) Uani 1 1 d . . .
H15 H 0.4346 0.3692 -0.0286 0.040 Uiso 1 1 calc R . .
C16 C 0.2685(7) 0.4072(3) 0.0327(2) 0.0330(13) Uani 1 1 d . . .
H16 H 0.2653 0.4663 0.0211 0.040 Uiso 1 1 calc R . .
C17 C 0.1720(6) 0.3793(3) 0.0787(2) 0.0295(12) Uani 1 1 d . . .
H17 H 0.1022 0.4192 0.0982 0.035 Uiso 1 1 calc R . .
C18 C 0.1767(6) 0.2930(3) 0.09632(18) 0.0252(11) Uani 1 1 d . . .
H18 H 0.1110 0.2738 0.1280 0.030 Uiso 1 1 calc R . .
N1 N 0.7491(5) 0.1276(2) 0.32168(15) 0.0286(10) Uani 1 1 d . . .
N7 N 0.6864(5) 0.1326(2) 0.22244(15) 0.0259(9) Uani 1 1 d . . .
N10 N 0.4283(5) 0.1173(2) 0.13949(15) 0.0242(9) Uani 1 1 d . . .
O19 O 0.3387(5) 0.07517(19) 0.04033(13) 0.0347(9) Uani 1 1 d . . .
O20 O 0.1335(4) 0.1069(2) 0.11755(13) 0.0313(9) Uani 1 1 d . . .
S1 S 0.28594(16) 0.12580(7) 0.08930(5) 0.0263(3) Uani 1 1 d . . .
C22 C 0.7567(7) 0.3586(3) 0.1398(2) 0.0331(13) Uani 1 1 d . . .
H22 H 0.7935 0.3487 0.1010 0.040 Uiso 1 1 calc R . .
C23 C 0.5977(7) 0.3853(3) 0.1469(2) 0.0306(12) Uani 1 1 d . . .
H23 H 0.5271 0.3939 0.1144 0.037 Uiso 1 1 calc R . .
C24 C 0.5447(7) 0.3992(3) 0.2039(2) 0.0314(13) Uani 1 1 d . . .
H24 H 0.4350 0.4168 0.2111 0.038 Uiso 1 1 calc R . .
C25 C 0.6516(6) 0.3874(3) 0.2501(2) 0.0281(11) Uani 1 1 d . . .
H25 H 0.6172 0.3981 0.2891 0.034 Uiso 1 1 calc R . .
C26 C 0.8128(6) 0.3591(3) 0.23822(19) 0.0261(11) Uani 1 1 d . . .
C28 C 0.8951(6) 0.3819(3) 0.34047(17) 0.0270(12) Uani 1 1 d . . .
H28A H 0.7808 0.3689 0.3521 0.032 Uiso 1 1 calc R . .
H28B H 0.9074 0.4457 0.3386 0.032 Uiso 1 1 calc R . .
C29 C 1.0106(6) 0.3461(3) 0.38588(19) 0.0265(12) Uani 1 1 d . . .
H29A H 0.9930 0.3761 0.4236 0.032 Uiso 1 1 calc R . .
H29B H 0.9889 0.2835 0.3917 0.032 Uiso 1 1 calc R . .
C31 C 1.2114(7) 0.3122(3) 0.31143(18) 0.0270(12) Uani 1 1 d . . .
H31A H 1.1891 0.2496 0.3168 0.032 Uiso 1 1 calc R . .
H31B H 1.3274 0.3191 0.2996 0.032 Uiso 1 1 calc R . .
C32 C 1.1001(6) 0.3486(3) 0.26446(19) 0.0279(12) Uani 1 1 d . . .
H32A H 1.1305 0.4096 0.2566 0.034 Uiso 1 1 calc R . .
H32B H 1.1159 0.3153 0.2279 0.034 Uiso 1 1 calc R . .
C33 C 1.3385(6) 0.2416(3) 0.43735(18) 0.0215(11) Uani 1 1 d . . .
C34 C 1.2367(6) 0.2101(3) 0.48185(19) 0.0282(12) Uani 1 1 d . . .
H34 H 1.1646 0.2481 0.5021 0.034 Uiso 1 1 calc R . .
C35 C 1.2427(6) 0.1223(3) 0.49601(19) 0.0292(12) Uani 1 1 d . . .
H35 H 1.1745 0.0998 0.5260 0.035 Uiso 1 1 calc R . .
C36 C 1.3489(6) 0.0680(3) 0.46597(19) 0.0263(11) Uani 1 1 d . . .
H36 H 1.3531 0.0082 0.4757 0.032 Uiso 1 1 calc R . .
C37 C 1.4495(6) 0.0999(3) 0.42169(19) 0.0270(11) Uani 1 1 d . . .
H37 H 1.5215 0.0619 0.4015 0.032 Uiso 1 1 calc R . .
C38 C 1.4443(6) 0.1871(3) 0.40718(19) 0.0262(12) Uani 1 1 d . . .
H38 H 1.5123 0.2093 0.3770 0.031 Uiso 1 1 calc R . .
N21 N 0.8644(6) 0.3452(2) 0.18300(16) 0.0300(10) Uani 1 1 d . . .
N27 N 0.9270(5) 0.3445(2) 0.28172(15) 0.0232(9) Uani 1 1 d . . .
N30 N 1.1817(5) 0.3587(2) 0.36637(15) 0.0255(9) Uani 1 1 d . . .
O39 O 1.2679(4) 0.4010(2) 0.46577(12) 0.0325(9) Uani 1 1 d . . .
O40 O 1.4758(4) 0.3746(2) 0.38795(13) 0.0306(8) Uani 1 1 d . . .
S2 S 1.32485(16) 0.35187(7) 0.41642(5) 0.0268(3) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C2 C3 1.351(7) . ?
C2 N1 1.361(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(7) . ?
C5 H5 0.9500 . ?
C6 N1 1.343(5) . ?
C6 N7 1.404(6) . ?
C8 N7 1.463(5) . ?
C8 C9 1.511(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N10 1.469(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 N10 1.478(5) . ?
C11 C12 1.519(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N7 1.461(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.394(6) . ?
C13 C14 1.394(6) . ?
C13 S1 1.762(4) . ?
C14 C15 1.397(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N10 S1 1.639(4) . ?
O19 S1 1.432(3) . ?
O20 S1 1.432(4) . ?
C22 N21 1.338(6) . ?
C22 C23 1.370(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.412(7) . ?
C25 H25 0.9500 . ?
C26 N21 1.349(5) . ?
C26 N27 1.382(6) . ?
C28 N27 1.486(5) . ?
C28 C29 1.508(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N30 1.479(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 N30 1.468(5) . ?
C31 C32 1.515(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N27 1.469(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.389(6) . ?
C33 C34 1.401(6) . ?
C33 S2 1.770(4) . ?
C34 C35 1.393(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
N30 S2 1.640(4) . ?
O39 S2 1.438(3) . ?
O40 S2 1.437(3) . ?
 
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
C3 C2 N1 124.9(5) . . ?
C3 C2 H2 117.5 . . ?
N1 C2 H2 117.5 . . ?
C2 C3 C4 116.9(5) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 H3 121.5 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N1 C6 N7 116.0(4) . . ?
N1 C6 C5 121.5(4) . . ?
N7 C6 C5 122.5(4) . . ?
N7 C8 C9 111.7(4) . . ?
N7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
N10 C9 C8 109.7(4) . . ?
N10 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
N10 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N10 C11 C12 108.9(4) . . ?
N10 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
N10 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N7 C12 C11 111.6(4) . . ?
N7 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N7 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C18 C13 C14 120.7(4) . . ?
C18 C13 S1 119.6(3) . . ?
C14 C13 S1 119.7(4) . . ?
C13 C14 C15 119.3(5) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 119.8(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
C6 N1 C2 117.3(4) . . ?
C6 N7 C12 116.0(4) . . ?
C6 N7 C8 116.8(4) . . ?
C12 N7 C8 112.8(4) . . ?
C9 N10 C11 110.8(4) . . ?
C9 N10 S1 117.0(3) . . ?
C11 N10 S1 116.4(3) . . ?
O20 S1 O19 120.2(2) . . ?
O20 S1 N10 106.43(19) . . ?
O19 S1 N10 107.0(2) . . ?
O20 S1 C13 107.3(2) . . ?
O19 S1 C13 107.8(2) . . ?
N10 S1 C13 107.6(2) . . ?
N21 C22 C23 125.6(4) . . ?
N21 C22 H22 117.2 . . ?
C23 C22 H22 117.2 . . ?
C22 C23 C24 116.8(5) . . ?
C22 C23 H23 121.6 . . ?
C24 C23 H23 121.6 . . ?
C25 C24 C23 120.1(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 118.7(4) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N21 C26 N27 116.0(4) . . ?
N21 C26 C25 121.4(4) . . ?
N27 C26 C25 122.6(4) . . ?
N27 C28 C29 111.9(4) . . ?
N27 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
N27 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
N30 C29 C28 109.5(4) . . ?
N30 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
N30 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
N30 C31 C32 109.2(4) . . ?
N30 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
N30 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
N27 C32 C31 111.7(4) . . ?
N27 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
N27 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C38 C33 C34 121.3(4) . . ?
C38 C33 S2 119.1(3) . . ?
C34 C33 S2 119.5(3) . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 119.9(5) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C33 119.2(4) . . ?
C37 C38 H38 120.4 . . ?
C33 C38 H38 120.4 . . ?
C22 N21 C26 117.5(4) . . ?
C26 N27 C32 116.6(4) . . ?
C26 N27 C28 118.1(4) . . ?
C32 N27 C28 113.3(4) . . ?
C31 N30 C29 110.5(4) . . ?
C31 N30 S2 116.7(3) . . ?
C29 N30 S2 116.9(3) . . ?
O40 S2 O39 120.3(2) . . ?
O40 S2 N30 106.15(19) . . ?
O39 S2 N30 106.5(2) . . ?
O40 S2 C33 107.7(2) . . ?
O39 S2 C33 108.3(2) . . ?
N30 S2 C33 107.2(2) . . ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    0.325
_refine_diff_density_min   -0.419
_refine_diff_density_rms    0.078
