# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_exp_5482
_database_code_depnum_ccdc_archive 'CCDC 1887550'
loop_
_audit_author_name
_audit_author_address
'Santa Mondal'
;IIT Guwahati
India
;
_audit_update_record             
;
2018-12-27 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H11 N O3 S2'
_chemical_formula_weight         341.39

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   6.4978(4)
_cell_length_b                   14.5164(14)
_cell_length_c                   16.2262(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1530.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1024
_cell_measurement_theta_min      3.3590
_cell_measurement_theta_max      23.2280

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.362
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4734
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.876
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_full        25.040
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             2644
_reflns_number_gt                1798
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.673
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    0.948

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²+0.3631P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 463 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.15(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2644
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.0067(2) 0.43706(12) 0.53597(11) 0.0548(5) Uani 1 1 d . . . . .
S2 S 0.1883(3) 0.58472(13) 0.63061(12) 0.0587(5) Uani 1 1 d . . . . .
O14 O 0.5770(6) 0.4405(4) 0.3950(3) 0.0699(15) Uani 1 1 d . . . . .
O13 O -0.0249(6) 0.5842(3) 0.6541(3) 0.0724(15) Uani 1 1 d . . . . .
O12 O 0.2833(8) 0.6685(3) 0.6039(3) 0.0822(17) Uani 1 1 d . . . . .
C5 C 0.2571(9) 0.3671(5) 0.4161(4) 0.0461(17) Uani 1 1 d . . . . .
C2 C 0.2102(9) 0.5047(4) 0.5470(4) 0.0451(16) Uani 1 1 d . . . . .
C10 C 0.0691(9) 0.3626(4) 0.4578(4) 0.0423(16) Uani 1 1 d . . . . .
C4 C 0.4149(9) 0.4370(5) 0.4339(4) 0.0476(17) Uani 1 1 d . . . . .
C3 C 0.3790(9) 0.5002(5) 0.5006(4) 0.0497(18) Uani 1 1 d . . . . .
H3 H 0.4836 0.5418 0.5125 0.060 Uiso 1 1 calc R U . . .
C9 C -0.0729(10) 0.2951(5) 0.4375(4) 0.0537(18) Uani 1 1 d . . . . .
H9 H -0.1983 0.2927 0.4650 0.064 Uiso 1 1 calc R U . . .
N1 N 0.6022(9) 0.5122(5) 0.7886(4) 0.077(2) Uani 1 1 d . . . . .
H22 H 0.7206 0.5187 0.8115 0.092 Uiso 1 1 calc R U . . .
C15 C 0.3337(9) 0.5363(5) 0.7067(4) 0.0504(18) Uani 1 1 d . . . . .
C16 C 0.2851(10) 0.4586(5) 0.7582(4) 0.0540(19) Uani 1 1 d . . . . .
C17 C 0.1151(11) 0.4006(5) 0.7670(5) 0.066(2) Uani 1 1 d . . . . .
H17 H -0.0021 0.4083 0.7348 0.079 Uiso 1 1 calc R U . . .
C6 C 0.2985(11) 0.3021(5) 0.3540(4) 0.062(2) Uani 1 1 d . . . . .
H6 H 0.4223 0.3045 0.3253 0.074 Uiso 1 1 calc R U . . .
C8 C -0.0303(12) 0.2322(5) 0.3774(5) 0.067(2) Uani 1 1 d . . . . .
H8 H -0.1264 0.1871 0.3643 0.081 Uiso 1 1 calc R U . . .
C21 C 0.4587(12) 0.4452(6) 0.8087(5) 0.067(2) Uani 1 1 d . . . . .
C7 C 0.1575(12) 0.2355(5) 0.3357(5) 0.070(2) Uani 1 1 d . . . . .
H7 H 0.1867 0.1920 0.2953 0.084 Uiso 1 1 calc R U . . .
C23 C 0.5281(10) 0.5655(6) 0.7277(5) 0.069(2) Uani 1 1 d . . . . .
H23 H 0.5976 0.6146 0.7035 0.083 Uiso 1 1 calc R U . . .
C18 C 0.1267(14) 0.3314(6) 0.8250(6) 0.083(3) Uani 1 1 d . . . . .
H18 H 0.0146 0.2924 0.8321 0.100 Uiso 1 1 calc R U . . .
C19 C 0.3024(18) 0.3181(6) 0.8736(6) 0.100(3) Uani 1 1 d . . . . .
H19 H 0.3063 0.2695 0.9109 0.120 Uiso 1 1 calc R U . . .
C20 C 0.4700(15) 0.3762(7) 0.8670(6) 0.091(3) Uani 1 1 d . . . . .
H20 H 0.5853 0.3690 0.9003 0.109 Uiso 1 1 calc R U . . .


_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 C2 1.727(6) . ?
S1 C10 1.738(6) . ?
S2 O12 1.431(5) . ?
S2 O13 1.437(4) . ?
S2 C15 1.707(7) . ?
S2 C2 1.792(6) . ?
O14 C4 1.229(6) . ?
C5 C10 1.398(8) . ?
C5 C6 1.407(9) . ?
C5 C4 1.471(8) . ?
C2 C3 1.332(8) . ?
C10 C9 1.386(8) . ?
C4 C3 1.438(8) . ?
C3 H3 0.9300 . ?
C9 C8 1.364(9) . ?
C9 H9 0.9300 . ?
N1 C23 1.343(9) . ?
N1 C21 1.386(10) . ?
N1 H22 0.8600 . ?
C15 C23 1.376(8) . ?
C15 C16 1.438(9) . ?
C16 C17 1.397(9) . ?
C16 C21 1.407(9) . ?
C17 C18 1.378(10) . ?
C17 H17 0.9300 . ?
C6 C7 1.364(9) . ?
C6 H6 0.9300 . ?
C8 C7 1.397(9) . ?
C8 H8 0.9300 . ?
C21 C20 1.381(11) . ?
C7 H7 0.9300 . ?
C23 H23 0.9300 . ?
C18 C19 1.401(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

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 S1 C10 101.4(3) . . ?
O12 S2 O13 120.1(3) . . ?
O12 S2 C15 109.3(3) . . ?
O13 S2 C15 109.8(3) . . ?
O12 S2 C2 106.7(3) . . ?
O13 S2 C2 105.9(3) . . ?
C15 S2 C2 103.7(3) . . ?
C10 C5 C6 118.9(6) . . ?
C10 C5 C4 123.1(6) . . ?
C6 C5 C4 118.0(6) . . ?
C3 C2 S1 125.8(5) . . ?
C3 C2 S2 121.7(5) . . ?
S1 C2 S2 112.5(3) . . ?
C9 C10 C5 119.9(6) . . ?
C9 C10 S1 115.1(5) . . ?
C5 C10 S1 124.9(5) . . ?
O14 C4 C3 119.9(6) . . ?
O14 C4 C5 121.7(7) . . ?
C3 C4 C5 118.4(5) . . ?
C2 C3 C4 126.2(6) . . ?
C2 C3 H3 116.9 . . ?
C4 C3 H3 116.9 . . ?
C8 C9 C10 120.6(7) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C23 N1 C21 109.7(6) . . ?
C23 N1 H22 125.2 . . ?
C21 N1 H22 125.2 . . ?
C23 C15 C16 107.4(7) . . ?
C23 C15 S2 124.1(6) . . ?
C16 C15 S2 128.5(5) . . ?
C17 C16 C21 119.4(8) . . ?
C17 C16 C15 134.9(7) . . ?
C21 C16 C15 105.7(7) . . ?
C18 C17 C16 117.7(8) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C7 C6 C5 120.2(7) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C9 C8 C7 120.0(7) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C20 C21 N1 129.4(8) . . ?
C20 C21 C16 122.8(9) . . ?
N1 C21 C16 107.8(8) . . ?
C6 C7 C8 120.4(7) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
N1 C23 C15 109.4(7) . . ?
N1 C23 H23 125.3 . . ?
C15 C23 H23 125.3 . . ?
C17 C18 C19 122.0(9) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 121.0(9) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 117.0(9) . . ?
C21 C20 H20 121.5 . . ?
C19 C20 H20 121.5 . . ?

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_exp_5347
_database_code_depnum_ccdc_archive 'CCDC 1887551'
loop_
_audit_author_name
_audit_author_address
'Santa Mondal'
;IIT Guwahati
India
;
_audit_update_record             
;
2018-12-27 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H11 N O S2'
_chemical_formula_weight         309.39

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.5086(10)
_cell_length_b                   11.7781(8)
_cell_length_c                   13.9721(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.715(6)
_cell_angle_gamma                90
_cell_volume                     2878.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1793
_cell_measurement_theta_min      3.4530
_cell_measurement_theta_max      27.4870

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.366
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5445
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.919
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2550
_reflns_number_gt                2015
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0847P)²+2.0019P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2550
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1450
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.65248(4) 0.58432(6) 0.55308(5) 0.0500(3) Uani 1 1 d . . . . .
S11 S 0.59201(4) 0.42485(7) 0.69420(5) 0.0534(3) Uani 1 1 d . . . . .
O O 0.41426(11) 0.7157(2) 0.54707(15) 0.0734(7) Uani 1 1 d . . . . .
N20 N 0.79636(14) 0.3066(2) 0.65285(18) 0.0618(7) Uani 1 1 d . . . . .
H20 H 0.8277 0.2644 0.6232 0.074 Uiso 1 1 calc R U . . .
C2 C 0.57615(13) 0.5410(2) 0.61678(17) 0.0423(6) Uani 1 1 d . . . . .
C13 C 0.68946(15) 0.3948(2) 0.68928(18) 0.0453(6) Uani 1 1 d . . . . .
C10 C 0.61279(14) 0.6929(2) 0.48225(17) 0.0442(6) Uani 1 1 d . . . . .
C5 C 0.53661(14) 0.7288(2) 0.48319(18) 0.0467(6) Uani 1 1 d . . . . .
C14 C 0.74891(16) 0.4281(2) 0.75809(19) 0.0469(6) Uani 1 1 d . . . . .
C12 C 0.72071(16) 0.3209(3) 0.6277(2) 0.0543(7) Uani 1 1 d . . . . .
H12 H 0.6946 0.2855 0.5764 0.065 Uiso 1 1 calc R U . . .
C3 C 0.50484(15) 0.5878(3) 0.60924(19) 0.0515(7) Uani 1 1 d . . . . .
H3 H 0.4683 0.5576 0.6482 0.062 Uiso 1 1 calc R U . . .
C4 C 0.48122(15) 0.6782(3) 0.54756(19) 0.0504(7) Uani 1 1 d . . . . .
C9 C 0.66315(17) 0.7451(2) 0.42028(19) 0.0525(7) Uani 1 1 d . . . . .
H9 H 0.7136 0.7207 0.4193 0.063 Uiso 1 1 calc R U . . .
C19 C 0.81444(16) 0.3698(3) 0.7327(2) 0.0537(7) Uani 1 1 d . . . . .
C6 C 0.51312(19) 0.8160(3) 0.4212(2) 0.0644(8) Uani 1 1 d . . . . .
H6 H 0.4625 0.8402 0.4200 0.077 Uiso 1 1 calc R U . . .
C15 C 0.7521(2) 0.4977(3) 0.8396(2) 0.0646(8) Uani 1 1 d . . . . .
H15 H 0.7093 0.5382 0.8571 0.077 Uiso 1 1 calc R U . . .
C8 C 0.6383(2) 0.8317(3) 0.3615(2) 0.0681(9) Uani 1 1 d . . . . .
H8 H 0.6718 0.8669 0.3213 0.082 Uiso 1 1 calc R U . . .
C18 C 0.88344(19) 0.3772(3) 0.7874(3) 0.0736(10) Uani 1 1 d . . . . .
H18 H 0.9270 0.3386 0.7701 0.088 Uiso 1 1 calc R U . . .
C7 C 0.5627(2) 0.8664(3) 0.3623(2) 0.0745(10) Uani 1 1 d . . . . .
H7 H 0.5456 0.9250 0.3220 0.089 Uiso 1 1 calc R U . . .
C17 C 0.8835(3) 0.4446(4) 0.8680(3) 0.0899(13) Uani 1 1 d . . . . .
H17 H 0.9279 0.4498 0.9069 0.108 Uiso 1 1 calc R U . . .
C16 C 0.8195(3) 0.5048(3) 0.8930(3) 0.0825(11) Uani 1 1 d . . . . .
H16 H 0.8224 0.5510 0.9470 0.099 Uiso 1 1 calc R U . . .


_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 C2 1.718(2) . ?
S1 C10 1.741(3) . ?
S11 C13 1.747(3) . ?
S11 C2 1.758(3) . ?
O C4 1.253(3) . ?
N20 C12 1.365(4) . ?
N20 C19 1.366(4) . ?
N20 H20 0.8600 . ?
C2 C3 1.364(4) . ?
C13 C12 1.357(4) . ?
C13 C14 1.438(4) . ?
C10 C5 1.400(3) . ?
C10 C9 1.407(4) . ?
C5 C6 1.394(4) . ?
C5 C4 1.479(4) . ?
C14 C19 1.397(4) . ?
C14 C15 1.403(4) . ?
C12 H12 0.9300 . ?
C3 C4 1.419(4) . ?
C3 H3 0.9300 . ?
C9 C8 1.367(4) . ?
C9 H9 0.9300 . ?
C19 C18 1.401(4) . ?
C6 C7 1.360(5) . ?
C6 H6 0.9300 . ?
C15 C16 1.368(5) . ?
C15 H15 0.9300 . ?
C8 C7 1.386(5) . ?
C8 H8 0.9300 . ?
C18 C17 1.379(6) . ?
C18 H18 0.9300 . ?
C7 H7 0.9300 . ?
C17 C16 1.384(6) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?

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 S1 C10 102.30(12) . . ?
C13 S11 C2 105.05(12) . . ?
C12 N20 C19 109.1(2) . . ?
C12 N20 H20 125.4 . . ?
C19 N20 H20 125.4 . . ?
C3 C2 S1 124.9(2) . . ?
C3 C2 S11 118.6(2) . . ?
S1 C2 S11 116.47(14) . . ?
C12 C13 C14 107.4(2) . . ?
C12 C13 S11 125.4(2) . . ?
C14 C13 S11 126.6(2) . . ?
C5 C10 C9 119.9(3) . . ?
C5 C10 S1 124.8(2) . . ?
C9 C10 S1 115.2(2) . . ?
C6 C5 C10 118.0(3) . . ?
C6 C5 C4 119.5(3) . . ?
C10 C5 C4 122.5(2) . . ?
C19 C14 C15 119.5(3) . . ?
C19 C14 C13 105.9(2) . . ?
C15 C14 C13 134.6(3) . . ?
C13 C12 N20 109.4(3) . . ?
C13 C12 H12 125.3 . . ?
N20 C12 H12 125.3 . . ?
C2 C3 C4 126.1(3) . . ?
C2 C3 H3 117.0 . . ?
C4 C3 H3 117.0 . . ?
O C4 C3 120.9(3) . . ?
O C4 C5 119.7(3) . . ?
C3 C4 C5 119.4(2) . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N20 C19 C14 108.3(2) . . ?
N20 C19 C18 129.7(3) . . ?
C14 C19 C18 121.9(3) . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C16 C15 C14 118.6(3) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C17 C18 C19 116.7(4) . . ?
C17 C18 H18 121.7 . . ?
C19 C18 H18 121.7 . . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C18 C17 C16 122.1(3) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?

_refine_diff_density_max         0.645
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.050

