# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 918759'
_audit_update_record             
;
2014-12-12 deposited with the CCDC.
2015-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        o-vanillylidene-D-Penicillamine
_chemical_name_common            ?
_chemical_melting_point          433
_chemical_formula_moiety         '(C13 H16 N1 O4) + 0.333(C1 H4 O)'
_chemical_formula_sum            'C13.33 H17.33 N O4.33 S'
_chemical_formula_weight         293.01

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           trigonal
_symmetry_space_group_name_H-M   P3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'

_cell_length_a                   14.014(2)
_cell_length_b                   14.014(2)
_cell_length_c                   6.4750(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1101.3(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1621
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      20.1

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             465
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4700
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         22.83
_reflns_number_total             1798
_reflns_number_gt                1562
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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)+(0.0588P)²+0.3598P] 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     SHELXL
_refine_ls_extinction_coef       0.036(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(15)
_refine_ls_number_reflns         1798
_refine_ls_number_parameters     253
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.075
_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 0.1556(4) 0.4192(4) -0.0255(7) 0.0609(13) Uani 1 1 d . A .
H1 H 0.1150 0.4148 -0.1423 0.073 Uiso 1 1 calc R . .
C2 C 0.2661(5) 0.4880(4) -0.0231(7) 0.0719(15) Uani 1 1 d . . .
H2 H 0.3004 0.5295 -0.1403 0.086 Uiso 1 1 calc R . .
C3 C 0.3300(4) 0.4985(4) 0.1499(8) 0.0659(13) Uani 1 1 d . . .
H3 H 0.4057 0.5465 0.1494 0.079 Uiso 1 1 calc R . .
C4 C 0.2783(4) 0.4361(5) 0.3210(8) 0.0642(13) Uani 1 1 d . . .
C5 C 0.1643(4) 0.3637(5) 0.3196(7) 0.0609(13) Uani 1 1 d . A .
C6 C 0.1038(4) 0.3563(4) 0.1441(7) 0.0586(12) Uani 1 1 d . . .
C9 C -0.1846(4) 0.2011(4) -0.1194(8) 0.0583(12) Uani 1 1 d D . .
C10 C -0.2827(5) 0.1149(6) -0.0065(11) 0.100(2) Uani 1 1 d . A .
H10A H -0.2591 0.0944 0.1167 0.151 Uiso 1 1 calc R . .
H10B H -0.3220 0.0514 -0.0933 0.151 Uiso 1 1 calc R . .
H10C H -0.3301 0.1434 0.0299 0.151 Uiso 1 1 calc R . .
C11 C -0.2249(8) 0.2318(7) -0.3118(12) 0.129(3) Uani 1 1 d . A .
H11A H -0.1630 0.2873 -0.3872 0.194 Uiso 1 1 calc R . .
H11B H -0.2724 0.2598 -0.2729 0.194 Uiso 1 1 calc R . .
H11C H -0.2648 0.1678 -0.3972 0.194 Uiso 1 1 calc R . .
C12 C 0.4459(5) 0.5054(6) 0.5054(10) 0.102(2) Uani 1 1 d . . .
H12A H 0.4720 0.5004 0.6398 0.153 Uiso 1 1 calc R . .
H12B H 0.4667 0.5806 0.4773 0.153 Uiso 1 1 calc R . .
H12C H 0.4779 0.4801 0.4032 0.153 Uiso 1 1 calc R . .
C7 C -0.0246(12) 0.2594(12) 0.118(2) 0.043(3) Uani 0.494(7) 1 d PDU A 1
H7 H -0.0528 0.2271 0.2539 0.051 Uiso 0.494(7) 1 calc PR A 1
C8 C -0.1082(9) 0.1652(9) -0.2118(16) 0.045(2) Uani 0.494(7) 1 d PDU A 1
H8 H -0.0572 0.2258 -0.3013 0.053 Uiso 0.494(7) 1 calc PR A 1
N1 N -0.0429(7) 0.1683(7) -0.0273(15) 0.0345(19) Uani 0.494(7) 1 d PDU A 1
O4 O -0.1714(9) 0.0713(10) -0.5328(17) 0.119(4) Uani 0.494(7) 1 d PU A 1
O3 O -0.1758(9) -0.0197(9) -0.262(2) 0.100(3) Uani 0.494(7) 1 d PDU A 1
C13 C -0.1546(12) 0.0599(11) -0.344(3) 0.071(4) Uani 0.494(7) 1 d PDU A 1
C7' C -0.0125(13) 0.2941(10) 0.172(2) 0.053(3) Uani 0.506(7) 1 d PDU A 2
H7' H -0.0298 0.2903 0.3192 0.064 Uiso 0.506(7) 1 calc PR A 2
C8' C -0.0925(13) 0.1649(10) -0.116(2) 0.061(3) Uani 0.506(7) 1 d PDU A 2
H8' H -0.0338 0.2102 -0.2141 0.074 Uiso 0.506(7) 1 calc PR A 2
N1' N -0.0463(8) 0.1839(9) 0.0956(19) 0.060(2) Uani 0.506(7) 1 d PDU A 2
O4' O -0.1916(10) 0.0198(9) -0.381(2) 0.089(3) Uani 0.506(7) 1 d PU A 2
O3' O -0.1577(6) -0.0217(5) -0.0604(16) 0.079(3) Uani 0.506(7) 1 d PDU A 2
C13' C -0.1497(8) 0.0436(9) -0.185(2) 0.064(3) Uani 0.506(7) 1 d PDU A 2
C14 C -0.0209(9) 0.0623(9) 0.3577(17) 0.038(3) Uani 0.33 1 d P . 3
O5 O -0.1128(8) -0.0155(7) 0.2307(14) 0.064(3) Uani 0.33 1 d P B 3
O1 O 0.1123(3) 0.3033(4) 0.4892(5) 0.0848(13) Uani 1 1 d . . .
O2 O 0.3298(3) 0.4391(4) 0.4991(5) 0.0827(12) Uani 1 1 d . . .
S1 S -0.10155(12) 0.32568(12) 0.0295(3) 0.0794(5) Uani 1 1 d D A .
H1A H 0.016(5) 0.166(9) -0.035(16) 0.07(2) Uiso 0.494(7) 1 d PD A 1
H1' H -0.087(6) 0.133(3) 0.178(4) 0.07(2) Uiso 0.506(7) 1 d PD A 2


_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 1.355(7) . ?
C1 C6 1.367(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.396(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(7) . ?
C3 H3 0.9300 . ?
C4 O2 1.350(6) . ?
C4 C5 1.400(7) . ?
C5 O1 1.355(5) . ?
C5 C6 1.390(7) . ?
C6 C7' 1.424(16) . ?
C6 C7 1.634(15) . ?
C9 C10 1.491(8) . ?
C9 C8 1.514(13) . ?
C9 C11 1.517(8) . ?
C9 C8' 1.605(19) . ?
C9 S1 1.817(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 O2 1.415(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C7 N1 1.500(13) . ?
C7 S1 1.831(13) . ?
C7 H7 0.9800 . ?
C8 N1 1.493(12) . ?
C8 C13 1.541(15) . ?
C8 H8 0.9800 . ?
N1 H1A 0.85(2) . ?
O4 C13 1.27(2) . ?
O3 C13 1.134(17) . ?
C7' N1' 1.456(13) . ?
C7' S1 1.776(15) . ?
C7' H7' 0.9800 . ?
C8' N1' 1.481(13) . ?
C8' C13' 1.540(14) . ?
C8' H8' 0.9800 . ?
N1' H1' 0.85(2) . ?
O4' C13' 1.372(19) . ?
O3' C13' 1.181(12) . ?
C14 O5 1.456(14) . ?
C14 O5 1.657(14) 3 ?
C14 C14 1.818(19) 3 ?
C14 C14 1.818(19) 2 ?
O5 C14 1.657(14) 2 ?

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 C6 120.0(4) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C1 C2 C3 121.9(5) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 118.3(5) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
O2 C4 C3 124.5(5) . . ?
O2 C4 C5 115.2(4) . . ?
C3 C4 C5 120.3(5) . . ?
O1 C5 C6 119.9(5) . . ?
O1 C5 C4 120.6(4) . . ?
C6 C5 C4 119.4(4) . . ?
C1 C6 C5 120.1(4) . . ?
C1 C6 C7' 124.9(7) . . ?
C5 C6 C7' 114.3(7) . . ?
C1 C6 C7 117.4(6) . . ?
C5 C6 C7 121.7(6) . . ?
C10 C9 C8 116.3(6) . . ?
C10 C9 C11 108.0(5) . . ?
C8 C9 C11 101.2(6) . . ?
C10 C9 C8' 107.4(6) . . ?
C8 C9 C8' 24.2(5) . . ?
C11 C9 C8' 125.0(7) . . ?
C10 C9 S1 114.0(4) . . ?
C8 C9 S1 108.0(5) . . ?
C11 C9 S1 108.3(4) . . ?
C8' C9 S1 93.8(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 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 . . ?
N1 C7 C6 114.9(9) . . ?
N1 C7 S1 110.1(8) . . ?
C6 C7 S1 107.1(8) . . ?
N1 C7 H7 108.2 . . ?
C6 C7 H7 108.2 . . ?
S1 C7 H7 108.2 . . ?
N1 C8 C9 101.5(7) . . ?
N1 C8 C13 115.5(11) . . ?
C9 C8 C13 120.5(10) . . ?
N1 C8 H8 106.1 . . ?
C9 C8 H8 106.1 . . ?
C13 C8 H8 106.1 . . ?
C8 N1 C7 111.5(8) . . ?
C8 N1 H1A 123(7) . . ?
C7 N1 H1A 108(7) . . ?
O3 C13 O4 127.0(15) . . ?
O3 C13 C8 117.3(16) . . ?
O4 C13 C8 115.5(13) . . ?
C6 C7' N1' 105.8(12) . . ?
C6 C7' S1 120.9(9) . . ?
N1' C7' S1 101.0(8) . . ?
C6 C7' H7' 109.4 . . ?
N1' C7' H7' 109.4 . . ?
S1 C7' H7' 109.4 . . ?
N1' C8' C13' 113.9(12) . . ?
N1' C8' C9 107.7(9) . . ?
C13' C8' C9 106.7(10) . . ?
N1' C8' H8' 109.5 . . ?
C13' C8' H8' 109.5 . . ?
C9 C8' H8' 109.5 . . ?
C7' N1' C8' 112.7(10) . . ?
C7' N1' H1' 114(3) . . ?
C8' N1' H1' 112(3) . . ?
O3' C13' O4' 125.6(12) . . ?
O3' C13' C8' 117.0(12) . . ?
O4' C13' C8' 117.4(12) . . ?
O5 C14 O5 111.2(9) . 3 ?
O5 C14 C14 108.2(6) . 3 ?
O5 C14 C14 49.3(7) 3 3 ?
O5 C14 C14 59.6(7) . 2 ?
O5 C14 C14 99.8(6) 3 2 ?
C14 C14 C14 60.000(1) 3 2 ?
C14 O5 C14 71.1(9) . 2 ?
C4 O2 C12 117.8(4) . . ?
C7' S1 C9 103.2(4) . . ?
C9 S1 C7 86.2(4) . . ?

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
C6 C1 C2 C3 -1.0(8) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C2 C3 C4 O2 -179.1(5) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
O2 C4 C5 O1 0.7(7) . . . . ?
C3 C4 C5 O1 -178.8(5) . . . . ?
O2 C4 C5 C6 178.9(5) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C2 C1 C6 C5 0.7(7) . . . . ?
C2 C1 C6 C7' 170.0(8) . . . . ?
C2 C1 C6 C7 -169.1(6) . . . . ?
O1 C5 C6 C1 178.3(5) . . . . ?
C4 C5 C6 C1 0.0(7) . . . . ?
O1 C5 C6 C7' 7.9(9) . . . . ?
C4 C5 C6 C7' -170.4(7) . . . . ?
O1 C5 C6 C7 -12.3(8) . . . . ?
C4 C5 C6 C7 169.4(6) . . . . ?
C1 C6 C7 N1 65.2(11) . . . . ?
C5 C6 C7 N1 -104.4(9) . . . . ?
C7' C6 C7 N1 -177(4) . . . . ?
C1 C6 C7 S1 -57.4(8) . . . . ?
C5 C6 C7 S1 132.9(6) . . . . ?
C7' C6 C7 S1 60(3) . . . . ?
C10 C9 C8 N1 -79.9(8) . . . . ?
C11 C9 C8 N1 163.3(7) . . . . ?
C8' C9 C8 N1 -6.6(14) . . . . ?
S1 C9 C8 N1 49.7(8) . . . . ?
C10 C9 C8 C13 49.1(13) . . . . ?
C11 C9 C8 C13 -67.6(12) . . . . ?
C8' C9 C8 C13 122(2) . . . . ?
S1 C9 C8 C13 178.8(10) . . . . ?
C9 C8 N1 C7 -34.2(11) . . . . ?
C13 C8 N1 C7 -166.4(11) . . . . ?
C6 C7 N1 C8 -115.1(10) . . . . ?
S1 C7 N1 C8 5.9(12) . . . . ?
N1 C8 C13 O3 30.5(19) . . . . ?
C9 C8 C13 O3 -92.0(17) . . . . ?
N1 C8 C13 O4 -153.9(12) . . . . ?
C9 C8 C13 O4 83.6(16) . . . . ?
C1 C6 C7' N1' 93.1(10) . . . . ?
C5 C6 C7' N1' -97.0(9) . . . . ?
C7 C6 C7' N1' 20(2) . . . . ?
C1 C6 C7' S1 -20.6(14) . . . . ?
C5 C6 C7' S1 149.2(7) . . . . ?
C7 C6 C7' S1 -94(3) . . . . ?
C10 C9 C8' N1' -73.7(9) . . . . ?
C8 C9 C8' N1' 170(2) . . . . ?
C11 C9 C8' N1' 158.4(7) . . . . ?
S1 C9 C8' N1' 42.9(8) . . . . ?
C10 C9 C8' C13' 49.0(11) . . . . ?
C8 C9 C8' C13' -66.9(17) . . . . ?
C11 C9 C8' C13' -78.9(11) . . . . ?
S1 C9 C8' C13' 165.6(8) . . . . ?
C6 C7' N1' C8' -99.8(12) . . . . ?
S1 C7' N1' C8' 27.0(14) . . . . ?
C13' C8' N1' C7' -168.6(12) . . . . ?
C9 C8' N1' C7' -50.4(13) . . . . ?
N1' C8' C13' O3' 5.0(16) . . . . ?
C9 C8' C13' O3' -113.7(11) . . . . ?
N1' C8' C13' O4' -178.0(11) . . . . ?
C9 C8' C13' O4' 63.3(12) . . . . ?
O5 C14 O5 C14 89.1(7) 3 . . 2 ?
C14 C14 O5 C14 36.6(5) 3 . . 2 ?
C3 C4 O2 C12 -4.5(8) . . . . ?
C5 C4 O2 C12 176.1(5) . . . . ?
C6 C7' S1 C9 117.9(9) . . . . ?
N1' C7' S1 C9 1.8(10) . . . . ?
C6 C7' S1 C7 102(4) . . . . ?
N1' C7' S1 C7 -14(2) . . . . ?
C10 C9 S1 C7' 85.5(7) . . . . ?
C8 C9 S1 C7' -45.5(8) . . . . ?
C11 C9 S1 C7' -154.3(7) . . . . ?
C8' C9 S1 C7' -25.5(8) . . . . ?
C10 C9 S1 C7 90.1(6) . . . . ?
C8 C9 S1 C7 -40.9(7) . . . . ?
C11 C9 S1 C7 -149.7(7) . . . . ?
C8' C9 S1 C7 -20.9(7) . . . . ?
N1 C7 S1 C7' -175(4) . . . . ?
C6 C7 S1 C7' -50(3) . . . . ?
N1 C7 S1 C9 19.7(8) . . . . ?
C6 C7 S1 C9 145.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        22.83
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.037
_vrf_THETM01_I                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The compound was poorly diffracting at higher
Bragg angles. Recrystallisation and fresh data collection
did not improve the situation better than what is reported.
;
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  O3'    ..  O5      ..       1.98 Ang. 
RESPONSE: Both o3' and o5 have occupancy less than 0.5
and hence the reported short contact may be ficticious.
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 'slow evaporation'
_chemical_compound_source        -
