# 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_platon
_database_code_depnum_ccdc_archive 'CCDC 1041542'
_audit_update_record             
;
2014-12-30 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ab/pb/382p
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H16 O4'
_chemical_formula_sum            'C17 H16 O4'
_chemical_formula_weight         284.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   7.541(4)
_cell_length_b                   8.769(5)
_cell_length_c                   10.636(6)
_cell_angle_alpha                98.434(18)
_cell_angle_beta                 106.104(18)
_cell_angle_gamma                93.644(18)
_cell_volume                     664.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             300
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'

_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  '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            7588
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         24.97
_reflns_number_total             2327
_reflns_number_gt                1431
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_computing_publication_material  
'SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2009)'

_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)+(0.0100P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2289
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   1.386
_refine_ls_restrained_S_all      1.386
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.006

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
O1 O 0.2054(3) -0.2676(3) 0.0202(2) 0.0390(7) Uani 1 1 d . . .
O2 O 0.5103(3) 0.4527(2) 0.2838(2) 0.0354(6) Uani 1 1 d . . .
O3 O 0.8256(3) 0.0147(2) 0.5694(2) 0.0344(6) Uani 1 1 d . . .
O4 O 0.8968(3) 0.3051(2) 0.6744(2) 0.0360(7) Uani 1 1 d . . .
C1 C 0.1243(5) -0.1873(4) -0.0867(3) 0.0335(9) Uani 1 1 d . . .
H1A H -0.0097 -0.1961 -0.1055 0.040 Uiso 1 1 calc R . .
H1B H 0.1547 -0.2304 -0.1665 0.040 Uiso 1 1 calc R . .
C2 C 0.3273(5) -0.1580(4) 0.1313(3) 0.0327(9) Uani 1 1 d . . .
H2A H 0.4526 -0.1875 0.1536 0.039 Uiso 1 1 calc R . .
H2B H 0.2828 -0.1538 0.2089 0.039 Uiso 1 1 calc R . .
C3 C 0.2033(4) -0.0244(4) -0.0419(3) 0.0272(8) Uani 1 1 d . . .
C4 C 0.1653(4) 0.0997(4) -0.1098(3) 0.0338(9) Uani 1 1 d . . .
H4 H 0.0823 0.0856 -0.1946 0.041 Uiso 1 1 calc R . .
C5 C 0.2551(4) 0.2443(4) -0.0466(3) 0.0285(8) Uani 1 1 d . . .
H5 H 0.2326 0.3287 -0.0902 0.034 Uiso 1 1 calc R . .
C6 C 0.3776(4) 0.2667(4) 0.0796(3) 0.0271(8) Uani 1 1 d . . .
C7 C 0.4149(4) 0.1430(4) 0.1507(3) 0.0262(8) Uani 1 1 d . . .
C8 C 0.3230(4) -0.0051(3) 0.0856(3) 0.0259(8) Uani 1 1 d . . .
C9 C 0.4837(5) 0.4214(4) 0.1424(3) 0.0342(9) Uani 1 1 d . . .
H9A H 0.6039 0.4253 0.1258 0.041 Uiso 1 1 calc R . .
H9B H 0.4173 0.5014 0.1020 0.041 Uiso 1 1 calc R . .
C10 C 0.5451(4) 0.1805(4) 0.2858(3) 0.0279(8) Uani 1 1 d . . .
C11 C 0.5862(4) 0.3362(4) 0.3463(3) 0.0258(8) Uani 1 1 d . . .
C12 C 0.7037(4) 0.3805(4) 0.4752(3) 0.0289(8) Uani 1 1 d . . .
H12 H 0.7302 0.4851 0.5126 0.035 Uiso 1 1 calc R . .
C13 C 0.7803(4) 0.2724(4) 0.5472(3) 0.0279(8) Uani 1 1 d . . .
C14 C 0.7419(4) 0.1133(4) 0.4901(3) 0.0264(8) Uani 1 1 d . . .
C15 C 0.6261(4) 0.0715(4) 0.3615(3) 0.0278(8) Uani 1 1 d . . .
H15 H 0.6011 -0.0330 0.3239 0.033 Uiso 1 1 calc R . .
C30 C 0.9334(5) 0.4647(4) 0.7356(3) 0.0383(10) Uani 1 1 d . . .
H30A H 1.0002 0.4728 0.8278 0.057 Uiso 1 1 calc R . .
H30B H 0.8181 0.5084 0.7278 0.057 Uiso 1 1 calc R . .
H30C H 1.0064 0.5200 0.6924 0.057 Uiso 1 1 calc R . .
C31 C 0.7886(5) -0.1494(4) 0.5150(3) 0.0363(9) Uani 1 1 d . . .
H31A H 0.8582 -0.2068 0.5785 0.054 Uiso 1 1 calc R . .
H31B H 0.8247 -0.1685 0.4349 0.054 Uiso 1 1 calc R . .
H31C H 0.6584 -0.1816 0.4957 0.054 Uiso 1 1 calc R . .


_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
O1 C1 1.437(4) . ?
O1 C2 1.455(4) . ?
O2 C11 1.370(3) . ?
O2 C9 1.442(4) . ?
O3 C14 1.358(3) . ?
O3 C31 1.448(4) . ?
O4 C13 1.371(4) . ?
O4 C30 1.430(4) . ?
C1 C3 1.469(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C8 1.491(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.394(4) . ?
C3 C8 1.384(4) . ?
C4 C5 1.381(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.410(4) . ?
C6 C9 1.492(4) . ?
C7 C8 1.415(4) . ?
C7 C10 1.475(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.397(4) . ?
C10 C15 1.401(4) . ?
C11 C12 1.393(4) . ?
C12 C13 1.362(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.415(4) . ?
C14 C15 1.385(4) . ?
C15 H15 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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 O1 C2 109.7(2) . . ?
C11 O2 C9 112.7(3) . . ?
C14 O3 C31 117.0(2) . . ?
C13 O4 C30 116.5(3) . . ?
O1 C1 C3 106.1(3) . . ?
O1 C1 H1A 110.5 . . ?
C3 C1 H1A 110.5 . . ?
O1 C1 H1B 110.5 . . ?
C3 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
O1 C2 C8 105.5(3) . . ?
O1 C2 H2A 110.6 . . ?
C8 C2 H2A 110.6 . . ?
O1 C2 H2B 110.6 . . ?
C8 C2 H2B 110.6 . . ?
H2A C2 H2B 108.8 . . ?
C4 C3 C8 122.0(3) . . ?
C4 C3 C1 127.9(3) . . ?
C8 C3 C1 110.1(3) . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 C9 120.9(3) . . ?
C7 C6 C9 117.6(3) . . ?
C6 C7 C8 116.8(3) . . ?
C6 C7 C10 116.9(3) . . ?
C8 C7 C10 126.3(3) . . ?
C3 C8 C7 120.4(3) . . ?
C3 C8 C2 108.6(3) . . ?
C7 C8 C2 130.9(3) . . ?
O2 C9 C6 112.1(2) . . ?
O2 C9 H9A 109.2 . . ?
C6 C9 H9A 109.2 . . ?
O2 C9 H9B 109.2 . . ?
C6 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C15 116.8(3) . . ?
C11 C10 C7 118.0(3) . . ?
C15 C10 C7 125.2(3) . . ?
O2 C11 C10 122.0(3) . . ?
O2 C11 C12 116.5(3) . . ?
C10 C11 C12 121.4(3) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 O4 124.8(3) . . ?
C12 C13 C14 119.8(3) . . ?
O4 C13 C14 115.4(3) . . ?
O3 C14 C15 126.0(3) . . ?
O3 C14 C13 115.3(3) . . ?
C15 C14 C13 118.7(3) . . ?
C14 C15 C10 122.6(3) . . ?
C14 C15 H15 118.7 . . ?
C10 C15 H15 118.7 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 H31A 109.5 . . ?
O3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_platon
_database_code_depnum_ccdc_archive 'CCDC 1041544'
_audit_update_record             
;
2014-12-30 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H23 N O5 S'
_chemical_formula_sum            'C24 H23 N O5 S'
_chemical_formula_weight         437.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 '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 21/c'

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                   8.243(2)
_cell_length_b                   19.740(6)
_cell_length_c                   12.654(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.100(8)
_cell_angle_gamma                90.00
_cell_volume                     2005.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'

_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  '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            22879
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3514
_reflns_number_gt                2787
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    Diamond
_computing_publication_material  
'SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2009)'

_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)+(0.0100P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3514
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.827
_refine_ls_restrained_S_all      1.827
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.013

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 -0.18624(8) 0.33206(3) -0.16938(5) 0.02186(19) Uani 1 1 d . . .
O1 O -0.9038(2) 0.40689(10) -0.54990(15) 0.0436(6) Uani 1 1 d . . .
O2 O -0.6447(2) 0.58887(8) -0.13535(13) 0.0247(4) Uani 1 1 d . . .
O3 O -0.36499(19) 0.57283(8) 0.00507(12) 0.0243(4) Uani 1 1 d . . .
O4 O -0.1805(2) 0.34513(8) -0.05727(12) 0.0250(4) Uani 1 1 d . . .
O5 O -0.0588(2) 0.29215(8) -0.19904(13) 0.0266(4) Uani 1 1 d . . .
N1 N -0.1767(2) 0.40777(10) -0.22651(15) 0.0207(5) Uani 1 1 d . . .
C1 C -0.8092(3) 0.37697(14) -0.6198(2) 0.0314(7) Uani 1 1 d . . .
H1A H -0.8268 0.4014 -0.6879 0.038 Uiso 1 1 calc R . .
H1B H -0.8415 0.3301 -0.6349 0.038 Uiso 1 1 calc R . .
C2 C -0.7946(3) 0.43935(13) -0.45943(19) 0.0271(6) Uani 1 1 d . . .
H2A H -0.8194 0.4246 -0.3917 0.033 Uiso 1 1 calc R . .
H2B H -0.8068 0.4882 -0.4648 0.033 Uiso 1 1 calc R . .
C3 C -0.6218(3) 0.41873(12) -0.46481(18) 0.0215(6) Uani 1 1 d . . .
C4 C -0.6312(3) 0.38153(12) -0.56001(19) 0.0227(6) Uani 1 1 d . . .
C5 C -0.4917(3) 0.35459(12) -0.58610(19) 0.0246(6) Uani 1 1 d . . .
H5 H -0.4998 0.3305 -0.6502 0.030 Uiso 1 1 calc R . .
C6 C -0.3381(3) 0.36404(12) -0.51486(19) 0.0247(6) Uani 1 1 d . . .
H6 H -0.2426 0.3457 -0.5309 0.030 Uiso 1 1 calc R . .
C7 C -0.3265(3) 0.40101(12) -0.41928(18) 0.0214(6) Uani 1 1 d . . .
C8 C -0.4681(3) 0.42980(12) -0.39317(18) 0.0207(6) Uani 1 1 d . . .
C9 C -0.4444(3) 0.46691(12) -0.28827(18) 0.0199(6) Uani 1 1 d . . .
C10 C -0.1610(3) 0.40903(13) -0.34076(18) 0.0231(6) Uani 1 1 d . . .
H10A H -0.0874 0.3728 -0.3522 0.028 Uiso 1 1 calc R . .
H10B H -0.1112 0.4516 -0.3549 0.028 Uiso 1 1 calc R . .
C11 C -0.2993(3) 0.45614(12) -0.20885(18) 0.0204(6) Uani 1 1 d . . .
C12 C -0.2688(3) 0.49132(12) -0.11056(18) 0.0210(6) Uani 1 1 d . . .
H12 H -0.1697 0.4843 -0.0595 0.025 Uiso 1 1 calc R . .
C13 C -0.3839(3) 0.53605(12) -0.08898(18) 0.0206(6) Uani 1 1 d . . .
C14 C -0.5342(3) 0.54596(12) -0.16600(19) 0.0209(6) Uani 1 1 d . . .
C15 C -0.5604(3) 0.51297(12) -0.26470(18) 0.0210(6) Uani 1 1 d . . .
H15 H -0.6576 0.5216 -0.3168 0.025 Uiso 1 1 calc R . .
C16 C -0.7986(3) 0.60162(13) -0.2109(2) 0.0279(6) Uani 1 1 d . . .
H16A H -0.8685 0.6291 -0.1771 0.042 Uiso 1 1 calc R . .
H16B H -0.8534 0.5594 -0.2335 0.042 Uiso 1 1 calc R . .
H16C H -0.7773 0.6249 -0.2730 0.042 Uiso 1 1 calc R . .
C17 C -0.2051(3) 0.56828(13) 0.07753(19) 0.0260(6) Uani 1 1 d . . .
H17A H -0.2041 0.5952 0.1409 0.039 Uiso 1 1 calc R . .
H17B H -0.1216 0.5847 0.0420 0.039 Uiso 1 1 calc R . .
H17C H -0.1821 0.5219 0.0985 0.039 Uiso 1 1 calc R . .
C18 C -0.3808(3) 0.29739(12) -0.22954(18) 0.0209(6) Uani 1 1 d . . .
C19 C -0.3971(3) 0.25611(12) -0.32116(18) 0.0229(6) Uani 1 1 d . . .
H19 H -0.3037 0.2443 -0.3468 0.027 Uiso 1 1 calc R . .
C20 C -0.5520(3) 0.23320(12) -0.37299(19) 0.0248(6) Uani 1 1 d . . .
H20 H -0.5625 0.2054 -0.4335 0.030 Uiso 1 1 calc R . .
C21 C -0.6932(3) 0.25075(12) -0.33685(19) 0.0252(6) Uani 1 1 d . . .
C22 C -0.6742(3) 0.29074(12) -0.24392(19) 0.0242(6) Uani 1 1 d . . .
H22 H -0.7675 0.3018 -0.2176 0.029 Uiso 1 1 calc R . .
C23 C -0.5192(3) 0.31429(12) -0.19004(19) 0.0210(6) Uani 1 1 d . . .
H23 H -0.5081 0.3410 -0.1283 0.025 Uiso 1 1 calc R . .
C24 C -0.8626(3) 0.22661(14) -0.3961(2) 0.0359(7) Uani 1 1 d . . .
H24A H -0.8510 0.1861 -0.4357 0.054 Uiso 1 1 calc R . .
H24B H -0.9153 0.2611 -0.4457 0.054 Uiso 1 1 calc R . .
H24C H -0.9294 0.2173 -0.3448 0.054 Uiso 1 1 calc R . .


_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
S1 O4 1.4321(16) . ?
S1 O5 1.4298(17) . ?
S1 N1 1.670(2) . ?
S1 C18 1.751(2) . ?
O1 C1 1.432(3) . ?
O1 C2 1.437(3) . ?
O2 C14 1.363(3) . ?
O2 C16 1.427(3) . ?
O3 C13 1.372(3) . ?
O3 C17 1.427(3) . ?
N1 C11 1.444(3) . ?
N1 C10 1.480(3) . ?
C1 C4 1.494(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.497(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.398(3) . ?
C3 C8 1.398(3) . ?
C4 C5 1.374(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.397(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.403(3) . ?
C7 C10 1.503(3) . ?
C8 C9 1.490(3) . ?
C9 C11 1.393(3) . ?
C9 C15 1.400(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.397(3) . ?
C12 C13 1.368(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.405(3) . ?
C14 C15 1.381(3) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.385(3) . ?
C18 C19 1.399(3) . ?
C19 C20 1.373(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(3) . ?
C21 C24 1.504(3) . ?
C22 C23 1.385(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9613 . ?
C24 H24B 0.9613 . ?
C24 H24C 0.9613 . ?

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
O4 S1 O5 119.87(10) . . ?
O4 S1 N1 105.87(10) . . ?
O5 S1 N1 105.65(10) . . ?
O4 S1 C18 108.81(11) . . ?
O5 S1 C18 109.01(11) . . ?
N1 S1 C18 106.86(10) . . ?
C1 O1 C2 110.24(19) . . ?
C14 O2 C16 117.95(18) . . ?
C13 O3 C17 115.51(18) . . ?
C11 N1 C10 111.03(18) . . ?
C11 N1 S1 114.91(15) . . ?
C10 N1 S1 117.46(15) . . ?
O1 C1 C4 105.8(2) . . ?
O1 C1 H1A 110.6 . . ?
C4 C1 H1A 110.6 . . ?
O1 C1 H1B 110.6 . . ?
C4 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
O1 C2 C3 105.8(2) . . ?
O1 C2 H2A 110.6 . . ?
C3 C2 H2A 110.6 . . ?
O1 C2 H2B 110.6 . . ?
C3 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
C4 C3 C8 120.4(2) . . ?
C4 C3 C2 108.3(2) . . ?
C8 C3 C2 131.3(2) . . ?
C5 C4 C3 121.7(2) . . ?
C5 C4 C1 129.4(2) . . ?
C3 C4 C1 108.9(2) . . ?
C4 C5 C6 118.8(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 121.2(2) . . ?
C6 C7 C10 120.1(2) . . ?
C8 C7 C10 118.7(2) . . ?
C3 C8 C7 117.7(2) . . ?
C3 C8 C9 124.8(2) . . ?
C7 C8 C9 117.5(2) . . ?
C11 C9 C15 117.5(2) . . ?
C11 C9 C8 119.0(2) . . ?
C15 C9 C8 123.5(2) . . ?
N1 C10 C7 112.15(19) . . ?
N1 C10 H10A 109.2 . . ?
C7 C10 H10A 109.2 . . ?
N1 C10 H10B 109.2 . . ?
C7 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C9 121.2(2) . . ?
C12 C11 N1 118.4(2) . . ?
C9 C11 N1 120.4(2) . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O3 C13 C12 124.5(2) . . ?
O3 C13 C14 115.9(2) . . ?
C12 C13 C14 119.6(2) . . ?
O2 C14 C15 124.9(2) . . ?
O2 C14 C13 115.5(2) . . ?
C15 C14 C13 119.6(2) . . ?
C14 C15 C9 121.6(2) . . ?
C14 C15 H15 119.2 . . ?
C9 C15 H15 119.2 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.5(2) . . ?
C23 C18 S1 119.78(18) . . ?
C19 C18 S1 119.62(19) . . ?
C20 C19 C18 119.5(2) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.3(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 118.5(2) . . ?
C20 C21 C24 120.6(2) . . ?
C22 C21 C24 120.9(2) . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.4 . . ?
C18 C23 C22 119.0(2) . . ?
C18 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C21 C24 H24A 109.6 . . ?
C21 C24 H24B 109.6 . . ?
H24A C24 H24B 109.3 . . ?
C21 C24 H24C 109.6 . . ?
H24A C24 H24C 109.3 . . ?
H24B C24 H24C 109.3 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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_platon
_database_code_depnum_ccdc_archive 'CCDC 1041545'
_audit_update_record             
;
2014-12-30 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ab/pb/377p
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H21 N O4 S'
_chemical_formula_sum            'C23 H21 N O4 S'
_chemical_formula_weight         407.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 '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 21/c'

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                   8.508(2)
_cell_length_b                   12.301(3)
_cell_length_c                   20.778(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.172(7)
_cell_angle_gamma                90.00
_cell_volume                     1983.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'

_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  '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            22705
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.21
_reflns_number_total             3489
_reflns_number_gt                2694
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    "'SHELXS-97 (Sheldrick, 1990)"
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  
'SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2009)'

_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)+(0.0100P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3489
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   2.111
_refine_ls_restrained_S_all      2.111
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.003

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 -0.83689(7) 0.32228(4) -0.37306(3) 0.05045(16) Uani 1 1 d . . .
O1 O -0.16438(19) 0.00513(13) -0.36810(9) 0.0907(5) Uani 1 1 d . . .
O2 O -0.45188(18) 0.38925(11) -0.58047(7) 0.0601(4) Uani 1 1 d . . .
O3 O -0.94735(17) 0.27334(11) -0.34417(7) 0.0663(4) Uani 1 1 d . . .
O4 O -0.84980(16) 0.43644(10) -0.38794(7) 0.0615(4) Uani 1 1 d . . .
N1 N -0.87930(18) 0.25975(11) -0.44950(7) 0.0446(4) Uani 1 1 d . . .
C1 C -0.6061(2) 0.11867(13) -0.43905(9) 0.0374(4) Uani 1 1 d . . .
C2 C -0.4507(2) 0.06171(14) -0.41082(9) 0.0418(5) Uani 1 1 d . . .
C3 C -0.4337(3) -0.02997(15) -0.36973(9) 0.0468(5) Uani 1 1 d . . .
C4 C -0.5692(3) -0.06979(15) -0.35686(10) 0.0538(5) Uani 1 1 d . . .
H4 H -0.5564 -0.1323 -0.3300 0.065 Uiso 1 1 calc R . .
C5 C -0.7243(3) -0.01528(15) -0.38447(10) 0.0501(5) Uani 1 1 d . . .
H5 H -0.8171 -0.0410 -0.3761 0.060 Uiso 1 1 calc R . .
C6 C -0.7426(2) 0.07797(14) -0.42475(9) 0.0413(5) Uani 1 1 d . . .
C7 C -0.2521(3) -0.07037(17) -0.34335(12) 0.0671(6) Uani 1 1 d . . .
H7A H -0.2003 -0.0734 -0.2922 0.080 Uiso 1 1 calc R . .
H7B H -0.2487 -0.1424 -0.3617 0.080 Uiso 1 1 calc R . .
C8 C -0.2790(2) 0.08353(16) -0.41355(10) 0.0551(5) Uani 1 1 d . . .
H8A H -0.2875 0.0754 -0.4613 0.066 Uiso 1 1 calc R . .
H8B H -0.2398 0.1566 -0.3973 0.066 Uiso 1 1 calc R . .
C9 C -0.6346(2) 0.22136(14) -0.47972(8) 0.0377(4) Uani 1 1 d . . .
C10 C -0.5287(2) 0.25446(14) -0.51304(9) 0.0440(5) Uani 1 1 d . . .
H10 H -0.4387 0.2097 -0.5110 0.053 Uiso 1 1 calc R . .
C11 C -0.5553(2) 0.35215(15) -0.54882(9) 0.0456(5) Uani 1 1 d . . .
C12 C -0.6932(3) 0.41681(16) -0.55487(9) 0.0527(5) Uani 1 1 d . . .
H12 H -0.7141 0.4814 -0.5803 0.063 Uiso 1 1 calc R . .
C13 C -0.8001(2) 0.38548(15) -0.52309(9) 0.0499(5) Uani 1 1 d . . .
H13 H -0.8932 0.4290 -0.5273 0.060 Uiso 1 1 calc R . .
C14 C -0.7697(2) 0.28949(15) -0.48485(9) 0.0405(4) Uani 1 1 d . . .
C15 C -0.9080(2) 0.14111(15) -0.45158(10) 0.0529(5) Uani 1 1 d . . .
H15A H -0.9781 0.1193 -0.4998 0.064 Uiso 1 1 calc R . .
H15B H -0.9711 0.1236 -0.4232 0.064 Uiso 1 1 calc R . .
C16 C -0.2836(3) 0.34425(16) -0.55612(11) 0.0623(6) Uani 1 1 d . . .
H16A H -0.2149 0.3869 -0.5736 0.093 Uiso 1 1 calc R . .
H16B H -0.2906 0.2709 -0.5728 0.093 Uiso 1 1 calc R . .
H16C H -0.2316 0.3446 -0.5055 0.093 Uiso 1 1 calc R . .
C17 C -0.6223(2) 0.29227(15) -0.31930(9) 0.0432(5) Uani 1 1 d . . .
C18 C -0.4918(3) 0.35172(15) -0.32631(10) 0.0508(5) Uani 1 1 d . . .
H18 H -0.5176 0.4131 -0.3550 0.061 Uiso 1 1 calc R . .
C19 C -0.3236(3) 0.31891(17) -0.29040(10) 0.0583(6) Uani 1 1 d . . .
H19 H -0.2358 0.3590 -0.2947 0.070 Uiso 1 1 calc R . .
C20 C -0.2826(3) 0.22734(17) -0.24788(10) 0.0563(6) Uani 1 1 d . . .
C21 C -0.4150(3) 0.16978(16) -0.24110(9) 0.0542(5) Uani 1 1 d . . .
H21 H -0.3891 0.1085 -0.2124 0.065 Uiso 1 1 calc R . .
C22 C -0.5837(3) 0.20146(15) -0.27598(9) 0.0497(5) Uani 1 1 d . . .
H22 H -0.6712 0.1624 -0.2706 0.060 Uiso 1 1 calc R . .
C23 C -0.0980(3) 0.1909(2) -0.21041(12) 0.0892(8) Uani 1 1 d . . .
H23A H -0.0944 0.1214 -0.1889 0.134 Uiso 1 1 calc R . .
H23B H -0.0351 0.2430 -0.1747 0.134 Uiso 1 1 calc R . .
H23C H -0.0468 0.1852 -0.2438 0.134 Uiso 1 1 calc R . .


_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
S1 O4 1.4324(13) . ?
S1 O3 1.4380(13) . ?
S1 N1 1.6658(15) . ?
S1 C17 1.7453(19) . ?
O1 C7 1.414(2) . ?
O1 C8 1.421(2) . ?
O2 C11 1.374(2) . ?
O2 C16 1.421(2) . ?
N1 C14 1.450(2) . ?
N1 C15 1.477(2) . ?
C1 C2 1.396(2) . ?
C1 C6 1.403(2) . ?
C1 C9 1.483(2) . ?
C2 C3 1.386(2) . ?
C2 C8 1.508(2) . ?
C3 C4 1.375(2) . ?
C3 C7 1.497(3) . ?
C4 C5 1.379(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(2) . ?
C5 H5 0.9300 . ?
C6 C15 1.501(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.391(2) . ?
C9 C10 1.403(2) . ?
C10 C11 1.382(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(2) . ?
C12 C13 1.379(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(2) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.387(2) . ?
C17 C18 1.387(2) . ?
C18 C19 1.376(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(3) . ?
C20 C23 1.507(3) . ?
C21 C22 1.373(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

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
O4 S1 O3 119.67(8) . . ?
O4 S1 N1 106.22(8) . . ?
O3 S1 N1 106.33(8) . . ?
O4 S1 C17 108.25(9) . . ?
O3 S1 C17 109.60(9) . . ?
N1 S1 C17 105.90(8) . . ?
C7 O1 C8 111.50(15) . . ?
C11 O2 C16 116.70(14) . . ?
C14 N1 C15 111.52(14) . . ?
C14 N1 S1 115.67(11) . . ?
C15 N1 S1 116.93(12) . . ?
C2 C1 C6 117.10(16) . . ?
C2 C1 C9 124.93(16) . . ?
C6 C1 C9 117.90(16) . . ?
C3 C2 C1 120.59(17) . . ?
C3 C2 C8 108.05(16) . . ?
C1 C2 C8 131.31(16) . . ?
C4 C3 C2 121.70(18) . . ?
C4 C3 C7 129.19(19) . . ?
C2 C3 C7 109.09(17) . . ?
C3 C4 C5 118.79(18) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 120.23(18) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.58(18) . . ?
C5 C6 C15 120.47(17) . . ?
C1 C6 C15 117.89(16) . . ?
O1 C7 C3 105.56(16) . . ?
O1 C7 H7A 110.6 . . ?
C3 C7 H7A 110.6 . . ?
O1 C7 H7B 110.6 . . ?
C3 C7 H7B 110.6 . . ?
H7A C7 H7B 108.8 . . ?
O1 C8 C2 105.42(15) . . ?
O1 C8 H8A 110.7 . . ?
C2 C8 H8A 110.7 . . ?
O1 C8 H8B 110.7 . . ?
C2 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C14 C9 C10 117.71(16) . . ?
C14 C9 C1 119.61(16) . . ?
C10 C9 C1 122.67(16) . . ?
C11 C10 C9 121.41(17) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
O2 C11 C12 116.88(17) . . ?
O2 C11 C10 123.40(18) . . ?
C12 C11 C10 119.71(18) . . ?
C13 C12 C11 119.87(18) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.48(18) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 120.75(17) . . ?
C13 C14 N1 119.81(16) . . ?
C9 C14 N1 119.44(16) . . ?
N1 C15 C6 112.46(14) . . ?
N1 C15 H15A 109.1 . . ?
C6 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
C6 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 120.39(18) . . ?
C22 C17 S1 119.56(15) . . ?
C18 C17 S1 119.62(15) . . ?
C19 C18 C17 119.22(18) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 121.28(19) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 118.5(2) . . ?
C19 C20 C23 120.6(2) . . ?
C21 C20 C23 120.9(2) . . ?
C22 C21 C20 121.27(19) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C17 119.32(18) . . ?
C21 C22 H22 120.3 . . ?
C17 C22 H22 120.3 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.21
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.035
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
