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


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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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. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
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data_1
_database_code_depnum_ccdc_archive 'CCDC 919540'
#TrackingRef 'web_deposit_cif_file_0_KevinLamberts_1358150020.1_structure.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H11 N O6 S'
_chemical_formula_sum            'C9 H11 N O6 S'
_chemical_formula_weight         261.25
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 2(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                   8.6927(9)
_cell_length_b                   15.1581(15)
_cell_length_c                   8.4584(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.606(2)
_cell_angle_gamma                90.00
_cell_volume                     1109.19(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2583
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      25.04
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9212
_exptl_absorpt_correction_T_max  0.9465
_exptl_absorpt_process_details   SADABS
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15268
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         28.48
_reflns_number_total             2810
_reflns_number_gt                2344
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Mercury
_computing_publication_material  ?
_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^)+(0.0500P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2810
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_iucr_refine_instruction_details 
;
TITL k12_a37 in P2(1)/c
CELL 0.71073 8.6927 15.1581 8.4584 90.000 95.606 90.000
ZERR 4 0.0009 0.0015 0.0008 0.000 0.002 0.000
LATT 1
SYMM - X , 0.50000 + Y , 0.50000 - Z
SFAC C H N O S
UNIT 36 44 4 24 4
L.S. 5
FMAP 2
PLAN -20
TEMP -173
ACTA
BOND $H
CONF
SIZE .18 .21 .27
ACTA
WGHT 0.050000 0.200000
FVAR 0.17689
S1 5 -0.063117 -0.253125 0.273286 11.00000 0.02290 0.02290 =
0.03317 -0.00131 0.00011 -0.00578
O1 4 0.208030 -0.222086 0.430093 11.00000 0.02351 0.02912 =
0.03071 -0.00030 -0.00353 0.00332
O2 4 0.402961 0.050922 0.335046 11.00000 0.01912 0.01819 =
0.03337 -0.00705 0.00969 -0.00336
O3 4 0.501599 0.175963 0.126788 11.00000 0.01946 0.02262 =
0.02074 -0.00034 0.00248 0.00479
O4 4 0.688546 0.079070 0.101316 11.00000 0.02104 0.02139 =
0.02571 0.00082 0.00447 0.00584
O5 4 0.539902 0.124775 -0.113632 11.00000 0.02261 0.02825 =
0.02275 -0.00151 0.00448 0.00231
O6 4 0.182203 0.066175 0.454893 11.00000 0.02456 0.01986 =
0.02772 -0.00367 0.01118 -0.00027
N1 3 0.224362 -0.051844 0.296731 11.00000 0.01976 0.02167 =
0.03299 -0.00846 0.01328 -0.00370
H6 2 0.290722 -0.070254 0.230931 11.00000 -1.20000
C1 1 0.096834 -0.191127 0.352073 11.00000 0.01910 0.02182 =
0.02125 -0.00305 0.00537 -0.00163
C2 1 0.076897 -0.093966 0.305283 11.00000 0.01594 0.01928 =
0.02560 -0.00280 0.00738 -0.00108
AFIX 3
H11 2 0.024393 -0.064075 0.387595 11.00000 -1.20000
AFIX 0
C3 1 0.260719 0.025179 0.369666 11.00000 0.01890 0.01718 =
0.02087 0.00237 0.00453 0.00106
C4 1 0.454752 0.135915 0.393506 11.00000 0.02119 0.01726 =
0.02353 -0.00410 0.00447 -0.00087
AFIX 3
H4 2 0.499204 0.131613 0.502966 11.00000 -1.20000
H5 2 0.369127 0.177189 0.388173 11.00000 -1.20000
AFIX 0
C5 1 0.574403 0.165952 0.288311 11.00000 0.01789 0.01837 =
0.02069 -0.00047 0.00031 -0.00011
AFIX 3
H3 2 0.618603 0.222392 0.326663 11.00000 -1.20000
AFIX 0
C6 1 0.573550 0.126490 0.027344 11.00000 0.01557 0.01613 =
0.02616 0.00021 0.00577 -0.00064
C7 1 0.704393 0.099364 0.268934 11.00000 0.01872 0.02537 =
0.02313 0.00166 0.00322 0.00232
AFIX 3
H1 2 0.804797 0.125112 0.300844 11.00000 -1.20000
H2 2 0.691777 0.046799 0.331786 11.00000 -1.20000
AFIX 0
C8 1 -0.030367 -0.092800 0.152287 11.00000 0.02168 0.02543 =
0.03107 0.00365 0.00440 0.00368
AFIX 3
H9 2 0.025341 -0.109805 0.063138 11.00000 -1.20000
H10 2 -0.072897 -0.034235 0.132401 11.00000 -1.20000
AFIX 0
C9 1 -0.159002 -0.158629 0.174092 11.00000 0.01762 0.03468 =
0.02956 -0.00137 0.00019 0.00155
AFIX 3
H7 2 -0.211408 -0.175706 0.072179 11.00000 -1.20000
H8 2 -0.234135 -0.133447 0.238727 11.00000 -1.20000
HKLF 4
REM k12_a37 in P2(1)/c
REM R1 = 0.0348 for 2344 Fo > 4sig(Fo) and 0.0443 for all 2810 data
REM 154 parameters refined using 0 restraints
END
WGHT 0.0455 0.2409
REM Highest difference peak 0.407, deepest hole -0.191, 1-sigma level 0.055
Q1 1 0.0955 -0.1395 0.3211 11.00000 0.05 0.41
Q2 1 0.6372 0.1336 0.2802 11.00000 0.05 0.37
Q3 1 0.0237 -0.2226 0.3161 11.00000 0.05 0.34
Q4 1 0.5174 0.1426 0.3329 11.00000 0.05 0.33
Q5 1 -0.1007 -0.1196 0.1585 11.00000 0.05 0.31
Q6 1 0.1491 -0.0760 0.3021 11.00000 0.05 0.31
Q7 1 0.5348 0.1721 0.2059 11.00000 0.05 0.29
Q8 1 0.0406 -0.0890 0.2254 11.00000 0.05 0.27
Q9 1 0.2221 -0.0038 0.2948 11.00000 0.05 0.26
Q10 1 -0.0959 -0.1988 0.2176 11.00000 0.05 0.25
Q11 1 0.6968 0.0876 0.1781 11.00000 0.05 0.25
Q12 1 0.2826 -0.0800 0.2830 11.00000 0.05 0.24
Q13 1 0.2376 -0.0152 0.3252 11.00000 0.05 0.23
Q14 1 0.6560 0.1149 0.0742 11.00000 0.05 0.21
Q15 1 -0.0005 -0.1065 0.1108 11.00000 0.05 0.20
Q16 1 0.1607 -0.1833 0.4497 11.00000 0.05 0.20
Q17 1 0.5334 0.1590 0.0713 11.00000 0.05 0.20
Q18 1 0.7384 0.0850 0.0937 11.00000 0.05 0.19
Q19 1 0.4569 0.1214 -0.1388 11.00000 0.05 0.19
Q20 1 0.4242 0.0952 0.3690 11.00000 0.05 0.18
;
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 -0.06312(4) -0.25312(2) 0.27329(5) 0.02648(12) Uani 1 1 d . . .
O1 O 0.20804(12) -0.22209(7) 0.43009(13) 0.0282(3) Uani 1 1 d . . .
O2 O 0.40297(11) 0.05092(6) 0.33504(13) 0.0231(2) Uani 1 1 d . . .
O3 O 0.50160(11) 0.17597(7) 0.12680(11) 0.0209(2) Uani 1 1 d . . .
O4 O 0.68854(12) 0.07907(6) 0.10133(12) 0.0225(2) Uani 1 1 d . . .
O5 O 0.53990(12) 0.12478(7) -0.11362(12) 0.0244(2) Uani 1 1 d . . .
O6 O 0.18220(12) 0.06616(6) 0.45489(12) 0.0235(2) Uani 1 1 d . . .
N1 N 0.22431(15) -0.05176(8) 0.29678(16) 0.0242(3) Uani 1 1 d . . .
H6 H 0.285(2) -0.0739(12) 0.238(2) 0.029 Uiso 1 1 d . . .
C1 C 0.09685(16) -0.19113(9) 0.35207(17) 0.0205(3) Uani 1 1 d . . .
C2 C 0.07691(15) -0.09394(9) 0.30528(17) 0.0199(3) Uani 1 1 d . . .
H11 H 0.0244 -0.0641 0.3876 0.024 Uiso 1 1 d R . .
C3 C 0.26071(16) 0.02518(9) 0.36966(16) 0.0188(3) Uani 1 1 d . . .
C4 C 0.45475(16) 0.13592(9) 0.39349(17) 0.0205(3) Uani 1 1 d . . .
H4 H 0.4992 0.1316 0.5029 0.025 Uiso 1 1 d R . .
H5 H 0.3691 0.1772 0.3882 0.025 Uiso 1 1 d R . .
C5 C 0.57442(16) 0.16596(9) 0.28833(16) 0.0191(3) Uani 1 1 d . . .
H3 H 0.6186 0.2224 0.3267 0.023 Uiso 1 1 d R . .
C6 C 0.57354(15) 0.12648(9) 0.02734(17) 0.0190(3) Uani 1 1 d . . .
C7 C 0.70439(17) 0.09936(10) 0.26891(17) 0.0223(3) Uani 1 1 d . . .
H1 H 0.8048 0.1251 0.3008 0.027 Uiso 1 1 d R . .
H2 H 0.6918 0.0468 0.3318 0.027 Uiso 1 1 d R . .
C8 C -0.03038(18) -0.09280(10) 0.15227(19) 0.0260(3) Uani 1 1 d . . .
H9 H 0.0253 -0.1098 0.0631 0.031 Uiso 1 1 d R . .
H10 H -0.0729 -0.0342 0.1324 0.031 Uiso 1 1 d R . .
C9 C -0.15902(17) -0.15861(10) 0.17410(19) 0.0274(3) Uani 1 1 d . . .
H7 H -0.2114 -0.1757 0.0722 0.033 Uiso 1 1 d R . .
H8 H -0.2342 -0.1334 0.2387 0.033 Uiso 1 1 d 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 0.0229(2) 0.0229(2) 0.0331(2) -0.00132(14) 0.00012(16) -0.00578(14)
O1 0.0235(6) 0.0291(6) 0.0307(6) -0.0003(5) -0.0035(5) 0.0033(4)
O2 0.0191(5) 0.0182(5) 0.0334(6) -0.0070(4) 0.0097(4) -0.0034(4)
O3 0.0194(5) 0.0226(5) 0.0207(5) -0.0003(4) 0.0025(4) 0.0048(4)
O4 0.0210(5) 0.0214(5) 0.0257(5) 0.0008(4) 0.0044(4) 0.0058(4)
O5 0.0226(5) 0.0283(5) 0.0228(5) -0.0015(4) 0.0045(4) 0.0023(4)
O6 0.0245(5) 0.0198(5) 0.0278(5) -0.0037(4) 0.0112(4) -0.0003(4)
N1 0.0198(6) 0.0215(6) 0.0333(7) -0.0088(5) 0.0134(5) -0.0033(5)
C1 0.0191(6) 0.0217(7) 0.0213(7) -0.0030(5) 0.0054(5) -0.0016(5)
C2 0.0160(7) 0.0192(6) 0.0255(7) -0.0028(5) 0.0074(5) -0.0011(5)
C3 0.0189(7) 0.0171(6) 0.0209(7) 0.0024(5) 0.0045(5) 0.0010(5)
C4 0.0212(7) 0.0173(6) 0.0236(7) -0.0041(5) 0.0044(6) -0.0008(5)
C5 0.0179(7) 0.0184(6) 0.0207(7) -0.0005(5) 0.0003(5) -0.0001(5)
C6 0.0155(6) 0.0161(6) 0.0261(7) 0.0002(5) 0.0058(5) -0.0006(5)
C7 0.0187(7) 0.0253(7) 0.0231(7) 0.0016(6) 0.0032(5) 0.0023(6)
C8 0.0217(7) 0.0255(7) 0.0310(8) 0.0036(6) 0.0043(6) 0.0037(6)
C9 0.0177(7) 0.0348(8) 0.0295(8) -0.0014(6) 0.0002(6) 0.0016(6)
_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 C1 1.7549(15) . ?
S1 C9 1.8206(16) . ?
O1 C1 1.2106(17) . ?
O2 C3 1.3557(16) . ?
O2 C4 1.4365(16) . ?
O3 C6 1.3284(16) . ?
O3 C5 1.4565(17) . ?
O4 C6 1.3361(16) . ?
O4 C7 1.4438(17) . ?
O5 C6 1.1999(17) . ?
O6 C3 1.2114(17) . ?
N1 C3 1.3425(18) . ?
N1 C2 1.4401(18) . ?
N1 H6 0.833(19) . ?
C1 C2 1.5308(19) . ?
C2 C8 1.520(2) . ?
C2 H11 0.9800 . ?
C4 C5 1.5038(19) . ?
C4 H4 0.9700 . ?
C4 H5 0.9700 . ?
C5 C7 1.5359(19) . ?
C5 H3 0.9800 . ?
C7 H1 0.9700 . ?
C7 H2 0.9700 . ?
C8 C9 1.523(2) . ?
C8 H9 0.9700 . ?
C8 H10 0.9700 . ?
C9 H7 0.9700 . ?
C9 H8 0.9700 . ?
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
C1 S1 C9 93.66(7) . . ?
C3 O2 C4 116.46(10) . . ?
C6 O3 C5 110.30(10) . . ?
C6 O4 C7 109.91(10) . . ?
C3 N1 C2 122.26(12) . . ?
C3 N1 H6 119.4(12) . . ?
C2 N1 H6 118.1(12) . . ?
O1 C1 C2 125.33(13) . . ?
O1 C1 S1 124.07(11) . . ?
C2 C1 S1 110.59(10) . . ?
N1 C2 C8 115.30(12) . . ?
N1 C2 C1 111.18(11) . . ?
C8 C2 C1 106.00(11) . . ?
N1 C2 H11 108.0 . . ?
C8 C2 H11 108.1 . . ?
C1 C2 H11 108.1 . . ?
O6 C3 N1 126.69(13) . . ?
O6 C3 O2 124.04(13) . . ?
N1 C3 O2 109.26(12) . . ?
O2 C4 C5 106.24(11) . . ?
O2 C4 H4 110.5 . . ?
C5 C4 H4 110.5 . . ?
O2 C4 H5 110.4 . . ?
C5 C4 H5 110.4 . . ?
H4 C4 H5 108.7 . . ?
O3 C5 C4 108.91(11) . . ?
O3 C5 C7 103.00(11) . . ?
C4 C5 C7 115.01(12) . . ?
O3 C5 H3 109.9 . . ?
C4 C5 H3 109.9 . . ?
C7 C5 H3 109.9 . . ?
O5 C6 O3 123.87(13) . . ?
O5 C6 O4 123.54(13) . . ?
O3 C6 O4 112.59(12) . . ?
O4 C7 C5 104.14(11) . . ?
O4 C7 H1 110.8 . . ?
C5 C7 H1 110.9 . . ?
O4 C7 H2 111.0 . . ?
C5 C7 H2 111.0 . . ?
H1 C7 H2 109.0 . . ?
C2 C8 C9 106.62(12) . . ?
C2 C8 H9 110.3 . . ?
C9 C8 H9 110.4 . . ?
C2 C8 H10 110.5 . . ?
C9 C8 H10 110.4 . . ?
H9 C8 H10 108.6 . . ?
C8 C9 S1 105.23(10) . . ?
C8 C9 H7 110.7 . . ?
S1 C9 H7 110.7 . . ?
C8 C9 H8 110.7 . . ?
S1 C9 H8 110.7 . . ?
H7 C9 H8 108.8 . . ?
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
C9 S1 C1 O1 -177.50(13) . . . . ?
C9 S1 C1 C2 1.30(11) . . . . ?
C3 N1 C2 C8 109.13(16) . . . . ?
C3 N1 C2 C1 -130.18(14) . . . . ?
O1 C1 C2 N1 27.2(2) . . . . ?
S1 C1 C2 N1 -151.57(10) . . . . ?
O1 C1 C2 C8 153.23(14) . . . . ?
S1 C1 C2 C8 -25.55(13) . . . . ?
C2 N1 C3 O6 3.6(2) . . . . ?
C2 N1 C3 O2 -177.16(13) . . . . ?
C4 O2 C3 O6 -5.6(2) . . . . ?
C4 O2 C3 N1 175.15(12) . . . . ?
C3 O2 C4 C5 -156.56(12) . . . . ?
C6 O3 C5 C4 -123.28(12) . . . . ?
C6 O3 C5 C7 -0.75(14) . . . . ?
O2 C4 C5 O3 62.97(13) . . . . ?
O2 C4 C5 C7 -52.01(15) . . . . ?
C5 O3 C6 O5 -177.47(13) . . . . ?
C5 O3 C6 O4 2.10(15) . . . . ?
C7 O4 C6 O5 176.98(13) . . . . ?
C7 O4 C6 O3 -2.59(15) . . . . ?
C6 O4 C7 C5 1.93(14) . . . . ?
O3 C5 C7 O4 -0.70(13) . . . . ?
C4 C5 C7 O4 117.64(12) . . . . ?
N1 C2 C8 C9 166.38(12) . . . . ?
C1 C2 C8 C9 42.92(14) . . . . ?
C2 C8 C9 S1 -41.55(14) . . . . ?
C1 S1 C9 C8 23.16(11) . . . . ?
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.48
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.055