# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
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#                                CCDC 
# 
#######################################################################
# 
#  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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#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_new



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C15 H16 N O2, C10 H7 O3 S, 2(H2 O)'

_chemical_formula_sum            'C25 H27 N O7 S'

_chemical_formula_weight         485.54



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   P2(1)/n

_symmetry_space_group_name_Hall  '-P 2yn'

loop_

_symmetry_equiv_pos_as_xyz




'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'



_cell_length_a                   16.9655(8)

_cell_length_b                   8.3200(4)

_cell_length_c                   17.1232(8)

_cell_angle_alpha                90.00

_cell_angle_beta                 106.275(2)

_cell_angle_gamma                90.00

_cell_volume                     2320.14(19)

_cell_formula_units_Z            4

_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    9245

_cell_measurement_theta_min      2.74

_cell_measurement_theta_max      31.20



_exptl_crystal_description       Block

_exptl_crystal_colour            clear

_exptl_crystal_size_max          0.25

_exptl_crystal_size_mid          0.20

_exptl_crystal_size_min          0.15

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.390

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1024

_exptl_absorpt_coefficient_mu    0.187

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.9548

_exptl_absorpt_correction_T_max  0.9725

_exptl_absorpt_process_details   'SADABS (Bruker,2004)'



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      298(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            13898

_diffrn_reflns_av_R_equivalents  0.0176

_diffrn_reflns_av_sigmaI/netI    0.0167

_diffrn_reflns_limit_h_min       -18

_diffrn_reflns_limit_h_max       19

_diffrn_reflns_limit_k_min       -8

_diffrn_reflns_limit_k_max       9

_diffrn_reflns_limit_l_min       -16

_diffrn_reflns_limit_l_max       20

_diffrn_reflns_theta_min         1.49

_diffrn_reflns_theta_max         25.00

_reflns_number_total             3860

_reflns_number_gt                3382

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'APEX2 (Bruker, 2004)'

_computing_cell_refinement       'APEX2 (Bruker, 2004)'

_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997) '

_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'







_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)+(0.0396P)²+0.9571P] where P=(Fo²+2Fc²)/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     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         3860

_refine_ls_number_parameters     329

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0389

_refine_ls_R_factor_gt           0.0331

_refine_ls_wR_factor_ref         0.0887

_refine_ls_wR_factor_gt          0.0832

_refine_ls_goodness_of_fit_ref   1.047

_refine_ls_restrained_S_all      1.047

_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





























































C1 C -0.01721(11) 0.4914(2) 1.16881(10) 0.0420(4) Uani 1 1 d . . .
H1 H 0.0117 0.5386 1.2177 0.050 Uiso 1 1 calc R . .
C2 C -0.09928(12) 0.5139(2) 1.14115(11) 0.0506(5) Uani 1 1 d . . .
H2 H -0.1266 0.5748 1.1709 0.061 Uiso 1 1 calc R . .
C3 C -0.14193(12) 0.4451(3) 1.06811(12) 0.0531(5) Uani 1 1 d . . .
H3 H -0.1984 0.4595 1.0481 0.064 Uiso 1 1 calc R . .
C4 C -0.10023(11) 0.3557(2) 1.02551(10) 0.0452(4) Uani 1 1 d . . .
H4 H -0.1290 0.3096 0.9763 0.054 Uiso 1 1 calc R . .
C5 C -0.01588(10) 0.33225(19) 1.05415(9) 0.0342(4) Uani 1 1 d . . .
C6 C 0.03176(10) 0.24283(19) 1.01062(9) 0.0369(4) Uani 1 1 d . . .
H6 H 0.0884 0.2374 1.0331 0.044 Uiso 1 1 calc R . .
C7 C -0.00103(11) 0.1680(2) 0.94027(10) 0.0384(4) Uani 1 1 d . . .
H7 H -0.0578 0.1739 0.9198 0.046 Uiso 1 1 calc R . .
C8 C 0.04191(10) 0.07810(19) 0.89180(9) 0.0343(4) Uani 1 1 d . . .
C9 C -0.00470(10) -0.00025(19) 0.82157(9) 0.0351(4) Uani 1 1 d . . .
H9 H -0.0616 0.0088 0.8069 0.042 Uiso 1 1 calc R . .
C10 C 0.03171(10) -0.09018(19) 0.77382(9) 0.0340(4) Uani 1 1 d . . .
C11 C 0.11706(10) -0.1016(2) 0.79477(9) 0.0360(4) Uani 1 1 d . . .
C12 C 0.16376(11) -0.0229(2) 0.86353(10) 0.0432(4) Uani 1 1 d . . .
H12 H 0.2207 -0.0297 0.8775 0.052 Uiso 1 1 calc R . .
C13 C 0.12660(11) 0.0652(2) 0.91145(10) 0.0427(4) Uani 1 1 d . . .
H13 H 0.1588 0.1167 0.9576 0.051 Uiso 1 1 calc R . .
C14 C 0.11258(11) 0.3804(2) 1.16338(10) 0.0459(4) Uani 1 1 d . . .
H14A H 0.1292 0.4344 1.2150 0.069 Uiso 1 1 calc R . .
H14B H 0.1417 0.4249 1.1278 0.069 Uiso 1 1 calc R . .
H14C H 0.1248 0.2679 1.1711 0.069 Uiso 1 1 calc R . .
C15 C 0.23430(13) -0.1997(3) 0.75965(15) 0.0718(7) Uani 1 1 d . . .
H15A H 0.2562 -0.0929 0.7619 0.108 Uiso 1 1 calc R . .
H15B H 0.2477 -0.2589 0.7170 0.108 Uiso 1 1 calc R . .
H15C H 0.2575 -0.2527 0.8107 0.108 Uiso 1 1 calc R . .
C16 C 0.33836(10) 1.08063(19) 1.04128(9) 0.0343(4) Uani 1 1 d . . .
C17 C 0.34735(10) 0.91824(19) 1.03689(9) 0.0367(4) Uani 1 1 d . . .
H17 H 0.3299 0.8511 1.0722 0.044 Uiso 1 1 calc R . .
C18 C 0.38310(10) 0.8517(2) 0.97889(10) 0.0369(4) Uani 1 1 d . . .
C19 C 0.39347(12) 0.6840(2) 0.97154(12) 0.0515(5) Uani 1 1 d . . .
H19 H 0.3765 0.6136 1.0058 0.062 Uiso 1 1 calc R . .
C20 C 0.42814(13) 0.6252(3) 0.91471(13) 0.0616(6) Uani 1 1 d . . .
H20 H 0.4343 0.5148 0.9103 0.074 Uiso 1 1 calc R . .
C21 C 0.45446(13) 0.7286(3) 0.86301(12) 0.0604(6) Uani 1 1 d . . .
H21 H 0.4780 0.6867 0.8244 0.072 Uiso 1 1 calc R . .
C22 C 0.44595(11) 0.8899(3) 0.86864(11) 0.0504(5) Uani 1 1 d . . .
H22 H 0.4642 0.9576 0.8342 0.060 Uiso 1 1 calc R . .
C23 C 0.40968(10) 0.9565(2) 0.92617(9) 0.0376(4) Uani 1 1 d . . .
C24 C 0.39969(11) 1.1238(2) 0.93293(10) 0.0418(4) Uani 1 1 d . . .
H24 H 0.4173 1.1933 0.8987 0.050 Uiso 1 1 calc R . .
C25 C 0.36474(11) 1.1846(2) 0.98885(10) 0.0401(4) Uani 1 1 d . . .
H25 H 0.3582 1.2951 0.9925 0.048 Uiso 1 1 calc R . .
N1 N 0.02363(8) 0.40210(16) 1.12700(7) 0.0346(3) Uani 1 1 d . . .
O1 O -0.01121(9) -0.17026(16) 0.70601(7) 0.0488(3) Uani 1 1 d . . .
O2 O 0.14806(7) -0.19171(16) 0.74394(7) 0.0499(3) Uani 1 1 d . . .
O3 O 0.23099(9) 1.05735(17) 1.12269(9) 0.0624(4) Uani 1 1 d . . .
O4 O 0.36127(8) 1.18040(18) 1.18912(7) 0.0580(4) Uani 1 1 d . . .
O5 O 0.26186(8) 1.31858(16) 1.08224(8) 0.0534(3) Uani 1 1 d . . .
O6 O 0.19894(9) 0.7632(2) 0.17754(9) 0.0562(4) Uani 1 1 d . . .
O7 O 0.83198(10) 0.9083(2) 0.66803(12) 0.0690(5) Uani 1 1 d . . .
S1 S 0.29504(3) 1.16464(5) 1.11498(2) 0.03833(13) Uani 1 1 d . . .
H2OA H 0.1834(15) 0.758(3) 0.2189(16) 0.079(8) Uiso 1 1 d . . .
H1OA H 0.2111(15) 0.863(3) 0.1716(15) 0.076(8) Uiso 1 1 d . . .
H3OA H 0.8181(14) 0.984(3) 0.6441(14) 0.064(8) Uiso 1 1 d . . .
H4OA H 0.7904(17) 0.855(3) 0.6730(16) 0.089(9) Uiso 1 1 d . . .
H5OA H -0.0625(15) -0.144(3) 0.6940(13) 0.064(7) Uiso 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 N1 1.350(2) . ?
C1 C2 1.352(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(2) . ?
C4 H4 0.9300 . ?
C5 N1 1.369(2) . ?
C5 C6 1.449(2) . ?
C6 C7 1.331(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.455(2) . ?
C7 H7 0.9300 . ?
C8 C13 1.385(2) . ?
C8 C9 1.401(2) . ?
C9 C10 1.376(2) . ?
C9 H9 0.9300 . ?
C10 O1 1.3596(18) . ?
C10 C11 1.394(2) . ?
C11 O2 1.3613(19) . ?
C11 C12 1.385(2) . ?
C12 C13 1.378(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N1 1.474(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O2 1.413(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.364(2) . ?
C16 C25 1.407(2) . ?
C16 S1 1.7724(15) . ?
C17 C18 1.414(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.416(2) . ?
C18 C23 1.417(2) . ?
C19 C20 1.361(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.356(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.413(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.411(2) . ?
C24 C25 1.357(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
O1 H5OA 0.86(2) . ?
O3 S1 1.4407(14) . ?
O4 S1 1.4463(13) . ?
O5 S1 1.4474(13) . ?
O6 H2OA 0.82(3) . ?
O6 H1OA 0.87(3) . ?
O7 H3OA 0.75(3) . ?
O7 H4OA 0.86(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






























































































N1 C1 C2 121.42(16) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 119.13(16) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 119.31(18) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.51(17) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
N1 C5 C4 117.04(14) . . ?
N1 C5 C6 119.04(14) . . ?
C4 C5 C6 123.91(15) . . ?
C7 C6 C5 123.61(16) . . ?
C7 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C6 C7 C8 127.40(16) . . ?
C6 C7 H7 116.3 . . ?
C8 C7 H7 116.3 . . ?
C13 C8 C9 118.03(14) . . ?
C13 C8 C7 123.53(14) . . ?
C9 C8 C7 118.44(15) . . ?
C10 C9 C8 121.58(15) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
O1 C10 C9 123.50(15) . . ?
O1 C10 C11 117.09(14) . . ?
C9 C10 C11 119.41(14) . . ?
O2 C11 C12 124.90(15) . . ?
O2 C11 C10 115.63(14) . . ?
C12 C11 C10 119.47(14) . . ?
C13 C12 C11 120.62(16) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 120.88(15) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C25 120.88(15) . . ?
C17 C16 S1 120.32(12) . . ?
C25 C16 S1 118.78(12) . . ?
C16 C17 C18 120.22(15) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 122.48(16) . . ?
C17 C18 C23 118.84(15) . . ?
C19 C18 C23 118.68(16) . . ?
C20 C19 C18 120.49(19) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.72(19) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 120.40(18) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.89(18) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 121.99(16) . . ?
C24 C23 C18 119.21(15) . . ?
C22 C23 C18 118.80(17) . . ?
C25 C24 C23 120.77(15) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C16 120.08(16) . . ?
C24 C25 H25 120.0 . . ?
C16 C25 H25 120.0 . . ?
C1 N1 C5 121.59(14) . . ?
C1 N1 C14 117.40(14) . . ?
C5 N1 C14 121.01(13) . . ?
C10 O1 H5OA 110.0(15) . . ?
C11 O2 C15 117.98(14) . . ?
H2OA O6 H1OA 107(2) . . ?
H3OA O7 H4OA 110(3) . . ?
O3 S1 O4 113.34(9) . . ?
O3 S1 O5 111.24(9) . . ?
O4 S1 O5 112.46(9) . . ?
O3 S1 C16 107.15(8) . . ?
O4 S1 C16 106.60(8) . . ?
O5 S1 C16 105.49(7) . . ?



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

























































N1 C1 C2 C3 -0.7(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 N1 0.2(3) . . . . ?
C3 C4 C5 C6 -178.13(17) . . . . ?
N1 C5 C6 C7 178.65(16) . . . . ?
C4 C5 C6 C7 -3.0(3) . . . . ?
C5 C6 C7 C8 178.89(15) . . . . ?
C6 C7 C8 C13 -3.6(3) . . . . ?
C6 C7 C8 C9 176.18(17) . . . . ?
C13 C8 C9 C10 1.2(2) . . . . ?
C7 C8 C9 C10 -178.61(15) . . . . ?
C8 C9 C10 O1 178.87(15) . . . . ?
C8 C9 C10 C11 -1.2(2) . . . . ?
O1 C10 C11 O2 0.5(2) . . . . ?
C9 C10 C11 O2 -179.46(15) . . . . ?
O1 C10 C11 C12 -179.70(15) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
O2 C11 C12 C13 -179.77(17) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C8 -0.4(3) . . . . ?
C9 C8 C13 C12 -0.4(3) . . . . ?
C7 C8 C13 C12 179.41(17) . . . . ?
C25 C16 C17 C18 -0.4(3) . . . . ?
S1 C16 C17 C18 -179.00(12) . . . . ?
C16 C17 C18 C19 -179.68(17) . . . . ?
C16 C17 C18 C23 0.4(2) . . . . ?
C17 C18 C19 C20 179.92(18) . . . . ?
C23 C18 C19 C20 -0.2(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C22 C23 C24 -179.63(18) . . . . ?
C21 C22 C23 C18 0.8(3) . . . . ?
C17 C18 C23 C24 -0.1(2) . . . . ?
C19 C18 C23 C24 -179.98(16) . . . . ?
C17 C18 C23 C22 179.53(15) . . . . ?
C19 C18 C23 C22 -0.4(2) . . . . ?
C22 C23 C24 C25 -179.90(17) . . . . ?
C18 C23 C24 C25 -0.3(3) . . . . ?
C23 C24 C25 C16 0.4(3) . . . . ?
C17 C16 C25 C24 0.0(3) . . . . ?
S1 C16 C25 C24 178.64(13) . . . . ?
C2 C1 N1 C5 1.0(2) . . . . ?
C2 C1 N1 C14 -178.10(16) . . . . ?
C4 C5 N1 C1 -0.8(2) . . . . ?
C6 C5 N1 C1 177.67(14) . . . . ?
C4 C5 N1 C14 178.33(15) . . . . ?
C6 C5 N1 C14 -3.2(2) . . . . ?
C12 C11 O2 C15 -3.4(3) . . . . ?
C10 C11 O2 C15 176.40(18) . . . . ?
C17 C16 S1 O3 -37.01(16) . . . . ?
C25 C16 S1 O3 144.33(14) . . . . ?
C17 C16 S1 O4 84.63(16) . . . . ?
C25 C16 S1 O4 -94.03(14) . . . . ?
C17 C16 S1 O5 -155.62(14) . . . . ?
C25 C16 S1 O5 25.71(16) . . . . ?



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







O6 H2OA O4 0.82(3) 2.03(3) 2.835(2) 164(3) 2_546
O6 H2OA S1 0.82(3) 2.87(3) 3.6196(16) 152(2) 2_546
O6 H1OA O3 0.87(3) 1.89(3) 2.730(2) 161(2) 1_554
O7 H3OA O5 0.75(3) 2.04(3) 2.785(2) 170(2) 4_685
O7 H3OA S1 0.75(3) 2.97(3) 3.677(2) 157(2) 4_685
O7 H4OA O6 0.86(3) 1.86(3) 2.714(2) 177(3) 4_676
O1 H5OA O7 0.86(2) 1.77(2) 2.638(2) 179(2) 1_445



_diffrn_measured_fraction_theta_max 0.944

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.944

_refine_diff_density_max         0.249

_refine_diff_density_min         -0.349

_refine_diff_density_rms         0.036

_database_code_depnum_ccdc_archive 'CCDC 1013563'
