# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_992
_database_code_depnum_ccdc_archive 'CCDC 1813583'
_audit_update_record             
;
2017-12-28 deposited with the CCDC.
2018-08-31 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            'C20 H14 O2'
_chemical_formula_weight         286.31

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.1025(5)
_cell_length_b                   8.5681(5)
_cell_length_c                   11.8342(8)
_cell_angle_alpha                99.111(2)
_cell_angle_beta                 108.530(2)
_cell_angle_gamma                102.689(2)
_cell_volume                     736.47(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9771
_cell_measurement_theta_min      3.158
_cell_measurement_theta_max      26.385

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7784
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19276
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.159
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             2928
_reflns_number_gt                2342
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0878P)²+0.4847P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.028(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2928
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1578
_refine_ls_wR_factor_gt          0.1317
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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
O1 O 0.44465(18) 0.63184(16) 0.16316(12) 0.0329(3) Uani 1 1 d . . . . .
O2 O 0.68217(19) 0.91066(17) 0.41857(12) 0.0394(4) Uani 1 1 d . . . . .
C1 C 0.3636(3) 0.6597(2) 0.44970(18) 0.0332(4) Uani 1 1 d . . . . .
H1A H 0.4291 0.7717 0.4903 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2738(3) 0.5611(3) 0.5071(2) 0.0420(5) Uani 1 1 d . . . . .
H2A H 0.2785 0.6056 0.5872 0.050 Uiso 1 1 calc R U . . .
C3 C 0.1771(3) 0.3977(3) 0.4474(2) 0.0431(5) Uani 1 1 d . . . . .
H3A H 0.1153 0.3307 0.4867 0.052 Uiso 1 1 calc R U . . .
C4 C 0.1706(3) 0.3323(2) 0.3314(2) 0.0412(5) Uani 1 1 d . . . . .
H4A H 0.1040 0.2204 0.2909 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2602(3) 0.4286(2) 0.27386(19) 0.0328(4) Uani 1 1 d . . . . .
H5A H 0.2560 0.3826 0.1941 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3574(2) 0.5938(2) 0.33238(16) 0.0255(4) Uani 1 1 d . . . . .
C7 C 0.4450(2) 0.6916(2) 0.26408(16) 0.0252(4) Uani 1 1 d . . . . .
C8 C 0.5566(2) 0.8746(2) 0.32014(16) 0.0279(4) Uani 1 1 d . . . . .
C9 C 0.5260(2) 0.9913(2) 0.24037(16) 0.0279(4) Uani 1 1 d . . . . .
C10 C 0.6790(3) 1.1037(2) 0.23946(19) 0.0350(4) Uani 1 1 d . . . . .
H10A H 0.7968 1.1101 0.2938 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6590(3) 1.2058(2) 0.1593(2) 0.0401(5) Uani 1 1 d . . . . .
H11A H 0.7629 1.2831 0.1593 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4877(3) 1.1949(2) 0.0792(2) 0.0397(5) Uani 1 1 d . . . . .
H12A H 0.4745 1.2630 0.0228 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3344(3) 1.0848(2) 0.08073(18) 0.0349(4) Uani 1 1 d . . . . .
H13A H 0.2173 1.0790 0.0257 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3508(2) 0.9828(2) 0.16241(16) 0.0278(4) Uani 1 1 d . . . . .
C15 C 0.1870(2) 0.8767(2) 0.17288(16) 0.0267(4) Uani 1 1 d . . . . .
C16 C 0.0568(3) 0.7518(2) 0.07396(18) 0.0345(4) Uani 1 1 d . . . . .
H16A H 0.0708 0.7331 -0.0033 0.041 Uiso 1 1 calc R U . . .
C17 C -0.0929(3) 0.6549(3) 0.0886(2) 0.0409(5) Uani 1 1 d . . . . .
H17A H -0.1801 0.5688 0.0215 0.049 Uiso 1 1 calc R U . . .
C18 C -0.1159(3) 0.6831(3) 0.2002(2) 0.0410(5) Uani 1 1 d . . . . .
H18A H -0.2188 0.6165 0.2095 0.049 Uiso 1 1 calc R U . . .
C19 C 0.0104(3) 0.8078(3) 0.2981(2) 0.0382(5) Uani 1 1 d . . . . .
H19A H -0.0064 0.8282 0.3744 0.046 Uiso 1 1 calc R U . . .
C20 C 0.1621(3) 0.9034(2) 0.28481(17) 0.0312(4) Uani 1 1 d . . . . .
H20A H 0.2499 0.9878 0.3528 0.037 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
O1 C7 1.222(2) . ?
O2 C8 1.217(2) . ?
C1 C2 1.389(3) . ?
C1 C6 1.394(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.387(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.378(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.476(2) . ?
C7 C8 1.543(2) . ?
C8 C9 1.487(3) . ?
C9 C10 1.398(3) . ?
C9 C14 1.404(3) . ?
C10 C11 1.385(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.392(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.397(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.488(2) . ?
C15 C20 1.393(3) . ?
C15 C16 1.397(3) . ?
C16 C17 1.388(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.380(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.389(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?

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 119.86(18) . . ?
C2 C1 H1A 120.1 . . ?
C6 C1 H1A 120.1 . . ?
C1 C2 C3 120.09(19) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 120.20(18) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 120.25(19) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 120.29(18) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C1 C6 C5 119.32(17) . . ?
C1 C6 C7 123.09(15) . . ?
C5 C6 C7 117.56(16) . . ?
O1 C7 C6 122.78(15) . . ?
O1 C7 C8 115.16(15) . . ?
C6 C7 C8 121.90(14) . . ?
O2 C8 C9 123.16(16) . . ?
O2 C8 C7 118.45(16) . . ?
C9 C8 C7 117.41(15) . . ?
C10 C9 C14 120.63(17) . . ?
C10 C9 C8 117.60(17) . . ?
C14 C9 C8 121.64(16) . . ?
C11 C10 C9 119.97(19) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 119.96(19) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 120.37(18) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C14 C13 C12 120.71(19) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C9 118.29(17) . . ?
C13 C14 C15 120.90(17) . . ?
C9 C14 C15 120.67(16) . . ?
C20 C15 C16 118.93(17) . . ?
C20 C15 C14 118.94(16) . . ?
C16 C15 C14 122.13(16) . . ?
C15 C16 C17 120.01(18) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 120.37(19) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 120.14(19) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C18 C19 C20 119.82(19) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C15 C20 C19 120.71(18) . . ?
C15 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_chen2
_database_code_depnum_ccdc_archive 'CCDC 1836777'
_audit_update_record             
;
2018-04-13 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C15 H12 O3 S'
_chemical_formula_sum            'C15 H12 O3 S'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         272.31

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   5.2060(2)
_cell_length_b                   13.3385(6)
_cell_length_c                   17.7829(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.2054(17)
_cell_angle_gamma                90
_cell_volume                     1234.84(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8849
_cell_measurement_theta_min      3.054
_cell_measurement_theta_max      26.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.262
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8213
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20095
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.262
_diffrn_reflns_theta_max         26.379
_diffrn_reflns_theta_full        25.242
_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             2530
_reflns_number_gt                2147
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0427P)²+0.9636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2530
_refine_ls_number_parameters     176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
S S 0.07559(8) 0.13172(3) 0.42128(2) 0.02030(14) Uani 1 1 d . . . . .
O1 O 0.3868(3) 0.30325(11) 0.49223(7) 0.0301(3) Uani 1 1 d . . . . .
H1A H 0.294(6) 0.255(2) 0.5090(16) 0.063(9) Uiso 1 1 d . . . . .
O2 O 0.1117(3) 0.14456(11) 0.50202(7) 0.0337(4) Uani 1 1 d . . . . .
O3 O -0.1858(2) 0.12219(11) 0.39615(9) 0.0336(4) Uani 1 1 d . . . . .
C1 C 0.3860(3) 0.29536(13) 0.41661(9) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.5634(3) 0.36245(12) 0.37998(9) 0.0173(3) Uani 1 1 d . . . . .
C3 C 0.7151(4) 0.42843(14) 0.42364(10) 0.0237(4) Uani 1 1 d . . . . .
H3B H 0.6917 0.4316 0.4765 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8958(4) 0.48787(14) 0.38985(12) 0.0272(4) Uani 1 1 d . . . . .
H4A H 0.9985 0.5317 0.4194 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9292(4) 0.48410(14) 0.31215(12) 0.0268(4) Uani 1 1 d . . . . .
H5A H 1.0546 0.5255 0.2890 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7815(3) 0.42076(14) 0.26865(11) 0.0230(4) Uani 1 1 d . . . . .
H6A H 0.8066 0.4191 0.2158 0.028 Uiso 1 1 calc R U . . .
C7 C 0.5934(3) 0.35833(12) 0.30132(9) 0.0163(3) Uani 1 1 d . . . . .
C8 C 0.4291(3) 0.29250(12) 0.25678(9) 0.0145(3) Uani 1 1 d . . . . .
C9 C 0.4410(3) 0.29110(13) 0.17776(10) 0.0193(4) Uani 1 1 d . . . . .
H9A H 0.5678 0.3302 0.1531 0.023 Uiso 1 1 calc R U . . .
C10 C 0.2737(4) 0.23457(14) 0.13524(10) 0.0223(4) Uani 1 1 d . . . . .
H10A H 0.2852 0.2349 0.0819 0.027 Uiso 1 1 calc R U . . .
C11 C 0.0869(3) 0.17670(13) 0.17099(10) 0.0217(4) Uani 1 1 d . . . . .
H11A H -0.0317 0.1388 0.1419 0.026 Uiso 1 1 calc R U . . .
C12 C 0.0740(3) 0.17438(12) 0.24828(10) 0.0181(4) Uani 1 1 d . . . . .
H12A H -0.0528 0.1341 0.2719 0.022 Uiso 1 1 calc R U . . .
C13 C 0.2458(3) 0.23080(12) 0.29323(9) 0.0143(3) Uani 1 1 d . . . . .
C14 C 0.2390(3) 0.22989(12) 0.37541(9) 0.0161(3) Uani 1 1 d . . . . .
C15 C 0.2454(4) 0.02301(13) 0.39615(11) 0.0244(4) Uani 1 1 d . . . . .
H15A H 0.4240 0.0289 0.4131 0.037 Uiso 1 1 calc R U . . .
H15B H 0.1658 -0.0355 0.4199 0.037 Uiso 1 1 calc R U . . .
H15C H 0.2410 0.0149 0.3414 0.037 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
S O3 1.4365(14) . ?
S O2 1.4574(14) . ?
S C15 1.7568(19) . ?
S C14 1.7631(17) . ?
O1 C1 1.349(2) . ?
O1 H1A 0.86(3) . ?
C1 C14 1.371(2) . ?
C1 C2 1.443(2) . ?
C2 C3 1.413(2) . ?
C2 C7 1.409(2) . ?
C3 C4 1.371(3) . ?
C3 H3B 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.378(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.412(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.458(2) . ?
C8 C9 1.407(2) . ?
C8 C13 1.418(2) . ?
C9 C10 1.376(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.396(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.377(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.414(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.462(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
O3 S O2 115.81(9) . . ?
O3 S C15 108.95(9) . . ?
O2 S C15 106.52(9) . . ?
O3 S C14 112.33(8) . . ?
O2 S C14 107.93(8) . . ?
C15 S C14 104.56(8) . . ?
C1 O1 H1A 107(2) . . ?
O1 C1 C14 125.60(16) . . ?
O1 C1 C2 113.69(15) . . ?
C14 C1 C2 120.70(15) . . ?
C3 C2 C7 120.40(16) . . ?
C3 C2 C1 119.71(16) . . ?
C7 C2 C1 119.82(15) . . ?
C4 C3 C2 120.16(17) . . ?
C4 C3 H3B 119.9 . . ?
C2 C3 H3B 119.9 . . ?
C3 C4 C5 120.12(17) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 120.48(17) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 121.12(17) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C2 C7 C6 117.71(15) . . ?
C2 C7 C8 119.72(15) . . ?
C6 C7 C8 122.56(15) . . ?
C9 C8 C13 118.73(15) . . ?
C9 C8 C7 121.51(15) . . ?
C13 C8 C7 119.71(14) . . ?
C10 C9 C8 121.74(16) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C9 C10 C11 119.54(16) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C12 C11 C10 120.24(16) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 121.27(16) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 C8 118.40(15) . . ?
C12 C13 C14 122.88(15) . . ?
C8 C13 C14 118.71(14) . . ?
C1 C14 C13 120.88(15) . . ?
C1 C14 S 119.66(13) . . ?
C13 C14 S 118.82(12) . . ?
S C15 H15A 109.5 . . ?
S C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_refine_diff_density_max         0.240
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.072

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_h-m   P2(1)/n
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

