# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_test_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2177792'
loop_
_audit_author_name
_audit_author_address
'Binoyargha Dam'
;Indian Institute of Technology, Guwahati
India
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H13 F O3 S'
_chemical_formula_weight         292.31

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'
F F 0.0171 0.0103 '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      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                   5.6822(4)
_cell_length_b                   9.1526(6)
_cell_length_c                   14.0751(10)
_cell_angle_alpha                108.654(2)
_cell_angle_beta                 100.575(2)
_cell_angle_gamma                91.470(2)
_cell_volume                     678.97(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    8614
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      24.68

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.254
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(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            21034
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.559
_diffrn_reflns_theta_max         24.743
_diffrn_reflns_theta_full        24.743
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2323
_reflns_number_gt                1821
_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-2019/1 (Sheldrick, 2019)'
_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)+(0.0702P)²+3.4094P] 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         2323
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.1031
_refine_ls_wR_factor_ref         0.2627
_refine_ls_wR_factor_gt          0.2330
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_restrained_S_all      1.224
_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 0.8542(3) 0.25829(18) 0.53483(12) 0.0365(5) Uani 1 1 d . . . . .
F1 F 0.3492(12) 0.7530(7) 0.9455(5) 0.113(2) Uani 1 1 d . . . . .
O1 O 1.0767(8) 0.1911(6) 0.5267(3) 0.0513(13) Uani 1 1 d . . . . .
O2 O 0.8585(9) 0.4236(5) 0.5783(3) 0.0501(13) Uani 1 1 d . . . . .
O3 O 0.9870(9) 0.2270(6) 0.7655(4) 0.0552(14) Uani 1 1 d . . . . .
C1 C 0.6608(11) 0.1951(7) 0.4134(4) 0.0341(14) Uani 1 1 d . . . . .
C2 C 0.4556(12) 0.2699(7) 0.3989(5) 0.0421(16) Uani 1 1 d . . . . .
H2 H 0.423793 0.354329 0.451325 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2993(13) 0.2171(8) 0.3055(5) 0.0459(17) Uani 1 1 d . . . . .
H3 H 0.161091 0.266864 0.295045 0.055 Uiso 1 1 calc R U . . .
C4 C 0.3437(13) 0.0911(8) 0.2267(5) 0.0454(17) Uani 1 1 d . . . . .
C5 C 0.5487(13) 0.0189(8) 0.2435(5) 0.0484(18) Uani 1 1 d . . . . .
H5 H 0.580752 -0.065416 0.191136 0.058 Uiso 1 1 calc R U . . .
C6 C 0.7077(12) 0.0688(8) 0.3363(5) 0.0431(16) Uani 1 1 d . . . . .
H6 H 0.844868 0.018122 0.346931 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7050(11) 0.1768(7) 0.6101(5) 0.0377(15) Uani 1 1 d . . . . .
H7A H 0.533469 0.185078 0.593964 0.045 Uiso 1 1 calc R U . . .
H7B H 0.730875 0.067959 0.594349 0.045 Uiso 1 1 calc R U . . .
C8 C 0.8040(12) 0.2635(7) 0.7244(5) 0.0386(15) Uani 1 1 d . . . . .
C9 C 0.6750(12) 0.3932(8) 0.7796(5) 0.0408(16) Uani 1 1 d . . . . .
C10 C 0.4614(12) 0.4354(8) 0.7370(5) 0.0496(18) Uani 1 1 d . . . . .
H10 H 0.390002 0.381370 0.669290 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3515(14) 0.5562(9) 0.7928(7) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.206780 0.583972 0.763484 0.076 Uiso 1 1 calc R U . . .
C12 C 0.4574(16) 0.6332(10) 0.8904(7) 0.067(2) Uani 1 1 d . . . . .
C13 C 0.6669(19) 0.5972(12) 0.9355(7) 0.087(3) Uani 1 1 d . . . . .
H13 H 0.736177 0.653326 1.003148 0.105 Uiso 1 1 calc R U . . .
C14 C 0.7769(16) 0.4767(11) 0.8803(6) 0.073(3) Uani 1 1 d . . . . .
H14 H 0.921802 0.450830 0.910922 0.087 Uiso 1 1 calc R U . . .
C15 C 0.1664(16) 0.0346(10) 0.1252(6) 0.069(2) Uani 1 1 d . . . . .
H15A H 0.249875 0.026694 0.070530 0.103 Uiso 1 1 calc R U . . .
H15B H 0.046541 0.106524 0.124567 0.103 Uiso 1 1 calc R U . . .
H15C H 0.090492 -0.065185 0.116089 0.103 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 O1 1.428(5) . ?
S1 O2 1.437(5) . ?
S1 C1 1.763(6) . ?
S1 C7 1.789(7) . ?
F1 C12 1.359(9) . ?
O3 C8 1.204(8) . ?
C1 C6 1.380(8) . ?
C1 C2 1.383(9) . ?
C2 C3 1.376(9) . ?
C3 C4 1.387(9) . ?
C4 C5 1.374(10) . ?
C4 C15 1.515(10) . ?
C5 C6 1.377(9) . ?
C7 C8 1.537(9) . ?
C8 C9 1.488(9) . ?
C9 C10 1.374(9) . ?
C9 C14 1.382(10) . ?
C10 C11 1.374(10) . ?
C11 C12 1.343(12) . ?
C12 C13 1.343(12) . ?
C13 C14 1.370(11) . ?

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 118.7(3) . . ?
O1 S1 C1 109.1(3) . . ?
O2 S1 C1 109.2(3) . . ?
O1 S1 C7 108.4(3) . . ?
O2 S1 C7 106.8(3) . . ?
C1 S1 C7 103.7(3) . . ?
C6 C1 C2 120.9(6) . . ?
C6 C1 S1 120.5(5) . . ?
C2 C1 S1 118.6(5) . . ?
C3 C2 C1 118.8(6) . . ?
C2 C3 C4 121.4(6) . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 C15 121.4(6) . . ?
C3 C4 C15 120.0(7) . . ?
C4 C5 C6 121.4(6) . . ?
C5 C6 C1 119.1(6) . . ?
C8 C7 S1 109.5(4) . . ?
O3 C8 C9 122.2(6) . . ?
O3 C8 C7 118.9(6) . . ?
C9 C8 C7 118.9(6) . . ?
C10 C9 C14 117.9(7) . . ?
C10 C9 C8 124.2(6) . . ?
C14 C9 C8 117.9(6) . . ?
C11 C10 C9 121.2(7) . . ?
C12 C11 C10 118.6(8) . . ?
C13 C12 C11 122.6(8) . . ?
C13 C12 F1 118.8(8) . . ?
C11 C12 F1 118.7(8) . . ?
C12 C13 C14 119.0(8) . . ?
C13 C14 C9 120.7(8) . . ?

_refine_diff_density_max         0.443
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_mo_BIN1_BKP_22_04_22_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2177795'
loop_
_audit_author_name
_audit_author_address
'Binoyargha Dam'
;Indian Institute of Technology, Guwahati
India
;
_audit_update_record             
;
2022-06-08 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H14 O3 S'
_chemical_formula_sum            'C15 H14 O3 S'
_chemical_formula_weight         274.32

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   11.5468(16)
_cell_length_b                   10.2038(11)
_cell_length_c                   22.824(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2689.2(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1600
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      25.24

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.241
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9635
_diffrn_reflns_av_unetI/netI     0.1096
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.784
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             3152
_reflns_number_gt                1600
_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-2019/1 (Sheldrick, 2019)'
_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)+(0.0829P)²] 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         3152
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.2039
_refine_ls_wR_factor_gt          0.1496
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.19615(7) 0.76004(8) 0.35846(5) 0.0433(3) Uani 1 1 d . . . . .
O1 O 0.1732(2) 0.6239(2) 0.34814(13) 0.0546(7) Uani 1 1 d . . . . .
O2 O 0.1040(2) 0.8428(2) 0.37877(13) 0.0613(8) Uani 1 1 d . . . . .
O3 O 0.4418(2) 0.7720(3) 0.27402(14) 0.0674(8) Uani 1 1 d . . . . .
C1 C 0.3101(3) 0.7689(3) 0.41002(18) 0.0450(9) Uani 1 1 d . . . . .
C2 C 0.3117(3) 0.8718(4) 0.44920(19) 0.0586(11) Uani 1 1 d . . . . .
H2 H 0.256465 0.937928 0.447362 0.070 Uiso 1 1 calc R U . . .
C3 C 0.3974(4) 0.8738(4) 0.4911(2) 0.0761(13) Uani 1 1 d . . . . .
H3 H 0.399488 0.941467 0.518367 0.091 Uiso 1 1 calc R U . . .
C4 C 0.4790(4) 0.7776(5) 0.4929(2) 0.0772(14) Uani 1 1 d . . . . .
H4 H 0.536265 0.780185 0.521571 0.093 Uiso 1 1 calc R U . . .
C5 C 0.4779(4) 0.6779(4) 0.4534(2) 0.0729(13) Uani 1 1 d . . . . .
H5 H 0.534854 0.613496 0.454831 0.087 Uiso 1 1 calc R U . . .
C6 C 0.3918(3) 0.6721(4) 0.41091(18) 0.0560(11) Uani 1 1 d . . . . .
H6 H 0.389932 0.604132 0.383785 0.067 Uiso 1 1 calc R U . . .
C7 C 0.2486(3) 0.8311(3) 0.29267(16) 0.0453(9) Uani 1 1 d . . . . .
H7A H 0.184267 0.843097 0.265900 0.054 Uiso 1 1 calc R U . . .
H7B H 0.280271 0.916924 0.301432 0.054 Uiso 1 1 calc R U . . .
C8 C 0.3416(3) 0.7492(3) 0.26240(17) 0.0427(9) Uani 1 1 d . . . . .
C9 C 0.3078(3) 0.6466(3) 0.21995(16) 0.0383(8) Uani 1 1 d . . . . .
C10 C 0.1934(3) 0.6187(3) 0.20610(17) 0.0455(9) Uani 1 1 d . . . . .
H10 H 0.133919 0.665360 0.223989 0.055 Uiso 1 1 calc R U . . .
C11 C 0.1676(3) 0.5229(3) 0.16631(17) 0.0499(10) Uani 1 1 d . . . . .
H11 H 0.090396 0.504496 0.158159 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2536(3) 0.4521(3) 0.13766(17) 0.0481(9) Uani 1 1 d . . . . .
C13 C 0.3671(3) 0.4795(3) 0.15254(17) 0.0520(10) Uani 1 1 d . . . . .
H13 H 0.426504 0.432356 0.134801 0.062 Uiso 1 1 calc R U . . .
C14 C 0.3944(3) 0.5743(3) 0.19274(17) 0.0470(9) Uani 1 1 d . . . . .
H14 H 0.471587 0.590333 0.201902 0.056 Uiso 1 1 calc R U . . .
C15 C 0.2234(4) 0.3509(4) 0.0924(2) 0.0685(13) Uani 1 1 d . . . . .
H15A H 0.281052 0.283106 0.092505 0.103 Uiso 1 1 calc R U . . .
H15B H 0.220661 0.391245 0.054465 0.103 Uiso 1 1 calc R U . . .
H15C H 0.149156 0.313601 0.101414 0.103 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 O1 1.434(2) . ?
S1 O2 1.435(2) . ?
S1 C1 1.767(4) . ?
S1 C7 1.774(4) . ?
O3 C8 1.209(4) . ?
C1 C6 1.367(5) . ?
C1 C2 1.379(5) . ?
C2 C3 1.375(6) . ?
C3 C4 1.362(6) . ?
C4 C5 1.360(6) . ?
C5 C6 1.391(6) . ?
C7 C8 1.526(5) . ?
C8 C9 1.478(5) . ?
C9 C10 1.389(4) . ?
C9 C14 1.389(4) . ?
C10 C11 1.367(5) . ?
C11 C12 1.391(5) . ?
C12 C13 1.383(5) . ?
C12 C15 1.501(5) . ?
C13 C14 1.370(5) . ?

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 119.10(15) . . ?
O1 S1 C1 107.25(16) . . ?
O2 S1 C1 107.85(18) . . ?
O1 S1 C7 108.65(16) . . ?
O2 S1 C7 106.64(16) . . ?
C1 S1 C7 106.76(17) . . ?
C6 C1 C2 122.1(4) . . ?
C6 C1 S1 119.1(3) . . ?
C2 C1 S1 118.8(3) . . ?
C3 C2 C1 118.2(4) . . ?
C4 C3 C2 120.6(4) . . ?
C5 C4 C3 120.8(4) . . ?
C4 C5 C6 120.1(4) . . ?
C1 C6 C5 118.3(4) . . ?
C8 C7 S1 113.6(2) . . ?
O3 C8 C9 122.2(3) . . ?
O3 C8 C7 117.9(3) . . ?
C9 C8 C7 119.9(3) . . ?
C10 C9 C14 118.3(3) . . ?
C10 C9 C8 123.1(3) . . ?
C14 C9 C8 118.6(3) . . ?
C11 C10 C9 120.3(3) . . ?
C10 C11 C12 121.9(3) . . ?
C13 C12 C11 117.2(3) . . ?
C13 C12 C15 121.9(3) . . ?
C11 C12 C15 121.0(3) . . ?
C14 C13 C12 121.7(3) . . ?
C13 C14 C9 120.6(3) . . ?

_refine_diff_density_max         0.264
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.086

