# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1473998'
_audit_update_record             
;
2016-04-14 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H20 N O4 S'
_chemical_formula_weight         358.42
_chemical_absolute_configuration ad

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   'P2(1)2(1)2(1) '

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                   7.3097(11)
_cell_length_b                   10.0954(15)
_cell_length_c                   24.274(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1791.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4175
_cell_measurement_theta_min      2.185
_cell_measurement_theta_max      27.0205

_exptl_crystal_description       block
_exptl_crystal_colour            'transparent white'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             756
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9395
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_process_details   ?

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8108
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3156
_reflns_number_gt                2972
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_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)+(0.0564P)²+0.1693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'riding mode'
_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   0.13(7)
_refine_ls_number_reflns         3156
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
N1 N 0.1800(2) 0.00281(17) 0.83114(6) 0.0415(4) Uani 1 1 d . . .
S1 S 0.03333(7) 0.01574(5) 0.88081(2) 0.04304(14) Uani 1 1 d . . .
O1 O 0.0755(2) -0.08590(16) 0.91986(7) 0.0616(4) Uani 1 1 d . . .
O2 O -0.14280(19) 0.01777(17) 0.85445(7) 0.0556(4) Uani 1 1 d . . .
O3 O 0.4645(2) 0.0621(2) 0.86839(7) 0.0712(5) Uani 1 1 d . . .
O4 O 0.0055(3) -0.11778(14) 0.74089(7) 0.0631(5) Uani 1 1 d . . .
C1 C 0.3686(3) -0.0395(2) 0.83987(9) 0.0510(5) Uani 1 1 d . . .
H1B H 0.3738 -0.1235 0.8600 0.061 Uiso 1 1 calc R . .
C2 C 0.4324(3) -0.0560(2) 0.78121(9) 0.0493(5) Uani 1 1 d . . .
H2B H 0.3872 -0.1380 0.7655 0.059 Uiso 1 1 calc R . .
H2C H 0.5648 -0.0548 0.7789 0.059 Uiso 1 1 calc R . .
C3 C 0.3486(3) 0.06479(18) 0.75222(8) 0.0378(4) Uani 1 1 d . . .
H3B H 0.4155 0.1426 0.7656 0.045 Uiso 1 1 calc R . .
C4 C 0.1525(2) 0.07190(17) 0.77823(8) 0.0341(4) Uani 1 1 d . . .
H4A H 0.1170 0.1642 0.7846 0.041 Uiso 1 1 calc R . .
C5 C 0.0086(3) 0.00127(18) 0.74314(7) 0.0399(4) Uani 1 1 d . . .
C6 C -0.1229(3) 0.0857(2) 0.71262(11) 0.0579(6) Uani 1 1 d . . .
H6A H -0.2052 0.0306 0.6920 0.087 Uiso 1 1 calc R . .
H6B H -0.0573 0.1427 0.6879 0.087 Uiso 1 1 calc R . .
H6C H -0.1913 0.1386 0.7383 0.087 Uiso 1 1 calc R . .
C7 C 0.3592(3) 0.06814(19) 0.69019(8) 0.0413(4) Uani 1 1 d . . .
C8 C 0.3031(3) 0.1800(2) 0.66165(9) 0.0509(5) Uani 1 1 d . . .
H8A H 0.2501 0.2494 0.6811 0.061 Uiso 1 1 calc R . .
C9 C 0.3231(4) 0.1920(3) 0.60571(10) 0.0675(7) Uani 1 1 d . . .
H9A H 0.2828 0.2681 0.5879 0.081 Uiso 1 1 calc R . .
C10 C 0.4024(4) 0.0919(3) 0.57605(11) 0.0770(8) Uani 1 1 d . . .
H10A H 0.4175 0.1003 0.5382 0.092 Uiso 1 1 calc R . .
C11 C 0.4591(4) -0.0203(3) 0.60253(11) 0.0732(8) Uani 1 1 d . . .
H11A H 0.5130 -0.0883 0.5824 0.088 Uiso 1 1 calc R . .
C12 C 0.4371(3) -0.0340(2) 0.65952(10) 0.0569(6) Uani 1 1 d . . .
H12A H 0.4746 -0.1114 0.6770 0.068 Uiso 1 1 calc R . .
C13 C 0.0616(3) 0.1701(2) 0.91269(8) 0.0403(4) Uani 1 1 d . . .
C14 C -0.0191(3) 0.2816(2) 0.88983(8) 0.0479(5) Uani 1 1 d . . .
H14A H -0.0870 0.2748 0.8575 0.058 Uiso 1 1 calc R . .
C15 C 0.0019(3) 0.4017(2) 0.91522(9) 0.0545(5) Uani 1 1 d . . .
H15A H -0.0497 0.4766 0.8992 0.065 Uiso 1 1 calc R . .
C16 C 0.0976(3) 0.4150(2) 0.96411(9) 0.0527(5) Uani 1 1 d . . .
C17 C 0.1756(3) 0.3022(3) 0.98638(10) 0.0608(6) Uani 1 1 d . . .
H17A H 0.2400 0.3087 1.0193 0.073 Uiso 1 1 calc R . .
C18 C 0.1605(3) 0.1809(2) 0.96120(9) 0.0512(5) Uani 1 1 d . . .
H18A H 0.2160 0.1067 0.9765 0.061 Uiso 1 1 calc R . .
C19 C 0.1133(5) 0.5474(3) 0.99223(13) 0.0835(9) Uani 1 1 d . . .
H19A H 0.0513 0.6134 0.9707 0.125 Uiso 1 1 calc R . .
H19B H 0.2400 0.5709 0.9958 0.125 Uiso 1 1 calc R . .
H19C H 0.0586 0.5425 1.0281 0.125 Uiso 1 1 calc R . .


_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
N1 C1 1.458(3) . ?
N1 C4 1.475(2) . ?
N1 S1 1.6186(16) . ?
S1 O1 1.4307(16) . ?
S1 O2 1.4378(15) . ?
S1 C13 1.753(2) . ?
O3 C1 1.422(3) . ?
O4 C5 1.203(2) . ?
C1 C2 1.507(3) . ?
C2 C3 1.536(3) . ?
C3 C7 1.508(3) . ?
C3 C4 1.568(3) . ?
C4 C5 1.530(3) . ?
C5 C6 1.483(3) . ?
C7 C8 1.387(3) . ?
C7 C12 1.393(3) . ?
C8 C9 1.371(3) . ?
C9 C10 1.369(4) . ?
C10 C11 1.367(4) . ?
C11 C12 1.400(4) . ?
C13 C18 1.386(3) . ?
C13 C14 1.386(3) . ?
C14 C15 1.370(3) . ?
C15 C16 1.384(3) . ?
C16 C17 1.384(3) . ?
C16 C19 1.505(4) . ?
C17 C18 1.373(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
C1 N1 C4 113.19(15) . . ?
C1 N1 S1 122.78(14) . . ?
C4 N1 S1 121.33(12) . . ?
O1 S1 O2 119.87(11) . . ?
O1 S1 N1 107.03(9) . . ?
O2 S1 N1 105.24(9) . . ?
O1 S1 C13 108.66(10) . . ?
O2 S1 C13 106.81(9) . . ?
N1 S1 C13 108.82(9) . . ?
O3 C1 N1 109.02(18) . . ?
O3 C1 C2 112.78(19) . . ?
N1 C1 C2 100.82(17) . . ?
C1 C2 C3 102.80(16) . . ?
C7 C3 C2 117.07(16) . . ?
C7 C3 C4 116.60(16) . . ?
C2 C3 C4 102.49(15) . . ?
N1 C4 C5 110.99(15) . . ?
N1 C4 C3 101.78(14) . . ?
C5 C4 C3 112.53(15) . . ?
O4 C5 C6 122.63(19) . . ?
O4 C5 C4 120.25(18) . . ?
C6 C5 C4 117.11(16) . . ?
C8 C7 C12 117.2(2) . . ?
C8 C7 C3 120.12(18) . . ?
C12 C7 C3 122.5(2) . . ?
C9 C8 C7 122.3(2) . . ?
C10 C9 C8 120.1(3) . . ?
C9 C10 C11 119.5(2) . . ?
C10 C11 C12 120.8(2) . . ?
C7 C12 C11 120.1(3) . . ?
C18 C13 C14 119.9(2) . . ?
C18 C13 S1 120.40(16) . . ?
C14 C13 S1 119.67(15) . . ?
C15 C14 C13 119.42(19) . . ?
C14 C15 C16 121.9(2) . . ?
C15 C16 C17 117.6(2) . . ?
C15 C16 C19 120.9(2) . . ?
C17 C16 C19 121.5(2) . . ?
C18 C17 C16 121.8(2) . . ?
C17 C18 C13 119.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.037
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1474611'
_audit_update_record             
;
2016-04-18 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H22.50 N O4.50 S'
_chemical_formula_weight         368.94
_chemical_absolute_configuration ad

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   'P2(1)2(1)2(1) '

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                   10.156(3)
_cell_length_b                   17.874(5)
_cell_length_c                   20.771(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3770.6(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1843
_cell_measurement_theta_min      2.268
_cell_measurement_theta_max      18.175

_exptl_crystal_description       block
_exptl_crystal_colour            'transparent white'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1564
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9450
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_process_details   ?

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21290
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6643
_reflns_number_gt                4203
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0764P)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    'riding mode'
_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   0.15(10)
_refine_ls_number_reflns         6643
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1594
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
S1 S 0.09862(13) 0.72768(6) 0.76035(6) 0.0543(3) Uani 1 1 d . . .
S2 S 0.64643(11) 0.93225(6) 0.72807(5) 0.0518(3) Uani 1 1 d . . .
O1 O 0.1479(3) 0.78910(18) 0.72368(16) 0.0713(10) Uani 1 1 d . . .
O2 O 0.1888(3) 0.68040(18) 0.79389(16) 0.0674(10) Uani 1 1 d . . .
O3 O -0.1293(4) 0.79062(18) 0.59090(16) 0.0704(10) Uani 1 1 d . . .
O4 O 0.1026(4) 0.55517(18) 0.68077(17) 0.0832(12) Uani 1 1 d . . .
H4A H 0.1670 0.5415 0.7015 0.125 Uiso 1 1 calc R . .
O5 O 0.6744(3) 1.00883(17) 0.74332(16) 0.0657(9) Uani 1 1 d . . .
O6 O 0.7511(3) 0.8801(2) 0.71984(17) 0.0690(10) Uani 1 1 d . . .
O7 O 0.4103(4) 1.11191(18) 0.66048(18) 0.0767(11) Uani 1 1 d . . .
O8 O 0.6323(4) 0.8661(2) 0.56776(15) 0.0719(10) Uani 1 1 d . . .
H8A H 0.7014 0.8440 0.5752 0.108 Uiso 1 1 calc R . .
O9 O 0.5753(2) 0.96463(10) 0.46141(10) 0.225(4) Uani 1 1 d . . .
H1 H 0.5762 0.9588 0.4208 0.270 Uiso 1 1 d R . .
H2 H 0.5948 0.9242 0.4807 0.270 Uiso 1 1 d R . .
N1 N 0.0188(2) 0.67361(10) 0.71198(10) 0.0483(9) Uani 1 1 d R . .
N2 N 0.5653(2) 0.93370(10) 0.66052(10) 0.0470(9) Uani 1 1 d R . .
C1 C 0.0129(2) 0.59190(10) 0.72201(10) 0.0642(14) Uani 1 1 d R . .
H1B H 0.0297 0.5791 0.7671 0.077 Uiso 1 1 calc R . .
C2 C -0.1276(5) 0.5737(2) 0.7033(3) 0.0665(14) Uani 1 1 d . . .
H2B H -0.1863 0.5800 0.7397 0.080 Uiso 1 1 calc R . .
H2C H -0.1344 0.5226 0.6879 0.080 Uiso 1 1 calc R . .
C3 C -0.1616(4) 0.6287(2) 0.6501(2) 0.0475(11) Uani 1 1 d . . .
H3A H -0.1185 0.6117 0.6106 0.057 Uiso 1 1 calc R . .
C4 C -0.0916(4) 0.7020(2) 0.67237(19) 0.0422(10) Uani 1 1 d . . .
H4B H -0.1515 0.7317 0.6991 0.051 Uiso 1 1 calc R . .
C5 C -0.0515(5) 0.7466(2) 0.6132(2) 0.0503(12) Uani 1 1 d . . .
C6 C 0.0774(5) 0.7315(3) 0.5817(2) 0.0730(15) Uani 1 1 d . . .
H6B H 0.0878 0.7640 0.5453 0.110 Uiso 1 1 calc R . .
H6C H 0.0802 0.6803 0.5676 0.110 Uiso 1 1 calc R . .
H6D H 0.1473 0.7403 0.6119 0.110 Uiso 1 1 calc R . .
C7 C -0.3069(5) 0.6383(2) 0.6359(2) 0.0477(11) Uani 1 1 d . . .
C8 C -0.3956(6) 0.6547(2) 0.6839(3) 0.0630(14) Uani 1 1 d . . .
H8B H -0.3659 0.6619 0.7258 0.076 Uiso 1 1 calc R . .
C9 C -0.5272(7) 0.6606(3) 0.6706(4) 0.0854(19) Uani 1 1 d . . .
H9A H -0.5859 0.6722 0.7034 0.102 Uiso 1 1 calc R . .
C10 C -0.5723(7) 0.6499(4) 0.6107(6) 0.111(3) Uani 1 1 d . . .
H10A H -0.6621 0.6534 0.6025 0.133 Uiso 1 1 calc R . .
C11 C -0.4876(7) 0.6340(4) 0.5614(4) 0.105(2) Uani 1 1 d . . .
H11A H -0.5195 0.6269 0.5199 0.126 Uiso 1 1 calc R . .
C12 C -0.3533(6) 0.6283(3) 0.5738(3) 0.0691(15) Uani 1 1 d . . .
H12A H -0.3252 0.5791 0.5597 0.083 Uiso 1 1 calc R . .
H12B H -0.3089 0.6645 0.5466 0.083 Uiso 1 1 calc R . .
C13 C -0.0160(5) 0.7641(2) 0.8144(2) 0.0541(13) Uani 1 1 d . . .
C14 C -0.0256(6) 0.8402(3) 0.8238(3) 0.0702(15) Uani 1 1 d . . .
H14A H 0.0267 0.8729 0.8002 0.084 Uiso 1 1 calc R . .
C15 C -0.1148(7) 0.8675(3) 0.8691(3) 0.0812(17) Uani 1 1 d . . .
H15A H -0.1196 0.9189 0.8759 0.097 Uiso 1 1 calc R . .
C16 C -0.1952(6) 0.8217(4) 0.9037(3) 0.0744(16) Uani 1 1 d . . .
C17 C -0.1870(7) 0.7457(3) 0.8934(3) 0.0881(19) Uani 1 1 d . . .
H17A H -0.2417 0.7136 0.9163 0.106 Uiso 1 1 calc R . .
C18 C -0.0985(7) 0.7165(3) 0.8495(3) 0.0778(17) Uani 1 1 d . . .
H18A H -0.0938 0.6651 0.8432 0.093 Uiso 1 1 calc R . .
C19 C -0.2962(7) 0.8528(4) 0.9505(3) 0.110(3) Uani 1 1 d . . .
H19A H -0.2913 0.9064 0.9507 0.164 Uiso 1 1 calc R . .
H19B H -0.2784 0.8340 0.9929 0.164 Uiso 1 1 calc R . .
H19C H -0.3828 0.8375 0.9374 0.164 Uiso 1 1 calc R . .
C21 C 0.5514(5) 0.8638(2) 0.6229(2) 0.0524(12) Uani 1 1 d . . .
H21A H 0.5706 0.8198 0.6493 0.063 Uiso 1 1 calc R . .
C22 C 0.4082(5) 0.8653(2) 0.6024(2) 0.0590(13) Uani 1 1 d . . .
H22A H 0.3526 0.8420 0.6347 0.071 Uiso 1 1 calc R . .
H22B H 0.3962 0.8394 0.5618 0.071 Uiso 1 1 calc R . .
C23 C 0.3759(4) 0.9490(2) 0.59555(19) 0.0442(10) Uani 1 1 d . . .
H23A H 0.4177 0.9674 0.5561 0.053 Uiso 1 1 calc R . .
C24 C 0.4500(4) 0.9833(2) 0.6539(2) 0.0450(11) Uani 1 1 d . . .
H24A H 0.3950 0.9799 0.6926 0.054 Uiso 1 1 calc R . .
C25 C 0.4838(5) 1.0644(2) 0.6405(2) 0.0503(11) Uani 1 1 d . . .
C26 C 0.6011(5) 1.0826(3) 0.6006(3) 0.0704(14) Uani 1 1 d . . .
H26A H 0.6090 1.1359 0.5965 0.106 Uiso 1 1 calc R . .
H26B H 0.5913 1.0607 0.5587 0.106 Uiso 1 1 calc R . .
H26C H 0.6787 1.0629 0.6208 0.106 Uiso 1 1 calc R . .
C27 C 0.2329(4) 0.9706(2) 0.5936(2) 0.0495(11) Uani 1 1 d . . .
C28 C 0.1428(5) 0.9429(3) 0.6368(3) 0.0666(14) Uani 1 1 d . . .
H28A H 0.1699 0.9099 0.6688 0.080 Uiso 1 1 calc R . .
C29 C 0.0123(6) 0.9640(4) 0.6331(4) 0.088(2) Uani 1 1 d . . .
H29A H -0.0482 0.9440 0.6619 0.106 Uiso 1 1 calc R . .
C30 C -0.0294(7) 1.0142(5) 0.5872(4) 0.106(2) Uani 1 1 d . . .
H30A H -0.1175 1.0280 0.5844 0.127 Uiso 1 1 calc R . .
C31 C 0.0622(7) 1.0434(5) 0.5457(4) 0.114(3) Uani 1 1 d . . .
H31A H 0.0361 1.0781 0.5149 0.137 Uiso 1 1 calc R . .
C32 C 0.1892(6) 1.0224(3) 0.5488(3) 0.0706(15) Uani 1 1 d . . .
H32A H 0.2493 1.0433 0.5202 0.085 Uiso 1 1 calc R . .
C33 C 0.5381(5) 0.8981(2) 0.7869(2) 0.0462(11) Uani 1 1 d . . .
C34 C 0.5266(5) 0.8212(2) 0.7954(2) 0.0586(13) Uani 1 1 d . . .
H34A H 0.5788 0.7885 0.7718 0.070 Uiso 1 1 calc R . .
C35 C 0.4382(6) 0.7947(3) 0.8387(2) 0.0639(15) Uani 1 1 d . . .
H35A H 0.4305 0.7433 0.8441 0.077 Uiso 1 1 calc R . .
C36 C 0.3593(5) 0.8413(3) 0.8749(2) 0.0589(13) Uani 1 1 d . . .
C37 C 0.3720(5) 0.9180(3) 0.8660(2) 0.0629(14) Uani 1 1 d . . .
H37A H 0.3200 0.9506 0.8899 0.076 Uiso 1 1 calc R . .
C38 C 0.4609(5) 0.9467(2) 0.8218(2) 0.0567(13) Uani 1 1 d . . .
H38A H 0.4684 0.9981 0.8158 0.068 Uiso 1 1 calc R . .
C39 C 0.2647(7) 0.8105(4) 0.9245(3) 0.091(2) Uani 1 1 d . . .
H39A H 0.2176 0.8510 0.9443 0.137 Uiso 1 1 calc R . .
H39B H 0.3130 0.7836 0.9568 0.137 Uiso 1 1 calc R . .
H39C H 0.2034 0.7773 0.9040 0.137 Uiso 1 1 calc R . .


_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 O1 1.427(3) . ?
S1 O2 1.428(3) . ?
S1 N1 1.612(2) . ?
S1 C13 1.744(5) . ?
S2 O6 1.424(3) . ?
S2 O5 1.433(3) . ?
S2 N2 1.627(2) . ?
S2 C33 1.754(5) . ?
O3 C5 1.207(5) . ?
O4 C1 1.412(4) . ?
O7 C25 1.205(5) . ?
O8 C21 1.410(5) . ?
N1 C1 1.4765 . ?
N1 C4 1.481(4) . ?
N2 C24 1.475(5) . ?
N2 C21 1.480(5) . ?
C1 C2 1.514(6) . ?
C2 C3 1.518(6) . ?
C3 C7 1.515(6) . ?
C3 C4 1.560(6) . ?
C4 C5 1.521(6) . ?
C5 C6 1.489(7) . ?
C7 C8 1.376(6) . ?
C7 C12 1.384(6) . ?
C8 C9 1.369(8) . ?
C9 C10 1.339(10) . ?
C10 C11 1.367(10) . ?
C11 C12 1.392(8) . ?
C13 C14 1.377(6) . ?
C13 C18 1.398(7) . ?
C14 C15 1.395(8) . ?
C15 C16 1.362(8) . ?
C16 C17 1.378(7) . ?
C16 C19 1.518(8) . ?
C17 C18 1.383(8) . ?
C21 C22 1.515(7) . ?
C22 C23 1.539(6) . ?
C23 C27 1.502(6) . ?
C23 C24 1.553(6) . ?
C24 C25 1.516(6) . ?
C25 C26 1.487(7) . ?
C27 C28 1.374(7) . ?
C27 C32 1.386(6) . ?
C28 C29 1.380(8) . ?
C29 C30 1.375(9) . ?
C30 C31 1.372(10) . ?
C31 C32 1.345(8) . ?
C33 C38 1.377(6) . ?
C33 C34 1.389(6) . ?
C34 C35 1.356(7) . ?
C35 C36 1.380(7) . ?
C36 C37 1.390(6) . ?
C36 C39 1.513(7) . ?
C37 C38 1.385(7) . ?

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
O1 S1 O2 119.4(2) . . ?
O1 S1 N1 107.75(17) . . ?
O2 S1 N1 105.76(16) . . ?
O1 S1 C13 106.9(2) . . ?
O2 S1 C13 109.6(2) . . ?
N1 S1 C13 106.82(19) . . ?
O6 S2 O5 120.2(2) . . ?
O6 S2 N2 106.55(18) . . ?
O5 S2 N2 106.00(16) . . ?
O6 S2 C33 108.9(2) . . ?
O5 S2 C33 107.7(2) . . ?
N2 S2 C33 106.76(17) . . ?
C1 N1 C4 112.74(17) . . ?
C1 N1 S1 121.69(8) . . ?
C4 N1 S1 121.4(2) . . ?
C24 N2 C21 112.4(3) . . ?
C24 N2 S2 119.4(2) . . ?
C21 N2 S2 119.4(2) . . ?
O4 C1 N1 110.37(17) . . ?
O4 C1 C2 110.6(3) . . ?
N1 C1 C2 102.37(18) . . ?
C1 C2 C3 105.2(4) . . ?
C7 C3 C2 115.9(4) . . ?
C7 C3 C4 114.0(3) . . ?
C2 C3 C4 103.0(3) . . ?
N1 C4 C5 115.2(3) . . ?
N1 C4 C3 102.8(3) . . ?
C5 C4 C3 108.8(3) . . ?
O3 C5 C6 121.7(4) . . ?
O3 C5 C4 118.5(4) . . ?
C6 C5 C4 119.7(4) . . ?
C8 C7 C12 118.6(5) . . ?
C8 C7 C3 121.4(4) . . ?
C12 C7 C3 120.0(4) . . ?
C9 C8 C7 120.6(6) . . ?
C10 C9 C8 120.7(7) . . ?
C9 C10 C11 120.7(7) . . ?
C10 C11 C12 119.5(7) . . ?
C7 C12 C11 119.8(6) . . ?
C14 C13 C18 119.0(5) . . ?
C14 C13 S1 120.4(4) . . ?
C18 C13 S1 120.6(3) . . ?
C13 C14 C15 119.2(5) . . ?
C16 C15 C14 122.3(5) . . ?
C15 C16 C17 118.3(6) . . ?
C15 C16 C19 121.5(6) . . ?
C17 C16 C19 120.1(7) . . ?
C18 C17 C16 120.9(6) . . ?
C17 C18 C13 120.3(5) . . ?
O8 C21 N2 110.5(4) . . ?
O8 C21 C22 109.3(4) . . ?
N2 C21 C22 103.0(3) . . ?
C21 C22 C23 104.3(4) . . ?
C27 C23 C22 117.2(4) . . ?
C27 C23 C24 112.9(3) . . ?
C22 C23 C24 102.0(3) . . ?
N2 C24 C25 114.3(4) . . ?
N2 C24 C23 102.7(3) . . ?
C25 C24 C23 110.0(3) . . ?
O7 C25 C26 122.3(4) . . ?
O7 C25 C24 118.1(4) . . ?
C26 C25 C24 119.6(4) . . ?
C28 C27 C32 117.7(5) . . ?
C28 C27 C23 122.2(4) . . ?
C32 C27 C23 120.0(4) . . ?
C27 C28 C29 120.3(6) . . ?
C30 C29 C28 120.9(6) . . ?
C31 C30 C29 118.4(6) . . ?
C32 C31 C30 120.9(7) . . ?
C31 C32 C27 121.8(6) . . ?
C38 C33 C34 120.6(4) . . ?
C38 C33 S2 120.3(3) . . ?
C34 C33 S2 119.1(4) . . ?
C35 C34 C33 119.1(5) . . ?
C34 C35 C36 122.4(4) . . ?
C35 C36 C37 117.9(5) . . ?
C35 C36 C39 121.4(5) . . ?
C37 C36 C39 120.6(5) . . ?
C38 C37 C36 120.9(5) . . ?
C33 C38 C37 119.1(4) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.048
