# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_CTSOBt
_database_code_depnum_ccdc_archive 'CCDC 2296562'
loop_
_audit_author_name
_audit_author_address
'SAYANTA ROY'
;IIT GUWAHATI
India
;
_audit_update_record             
;
2025-12-15 deposited with the CCDC.	2026-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H6 Cl N3 O3 S2'
_chemical_formula_sum            'C10 H6 Cl N3 O3 S2'
_chemical_formula_weight         315.75

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.2804(6)
_cell_length_b                   7.1009(3)
_cell_length_c                   14.6740(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.0050(10)
_cell_angle_gamma                90
_cell_volume                     1260.14(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      26.41

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.640
_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      299(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            33306
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.819
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             2196
_reflns_number_gt                2027
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0347P)²+0.4642P] 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         2196
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_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
S2 S 0.77011(3) 0.12498(6) 0.76377(3) 0.04823(15) Uani 1 1 d . . . . .
S1 S 0.73389(4) 0.48835(6) 0.66210(3) 0.05137(15) Uani 1 1 d . . . . .
Cl1 Cl 0.91133(5) -0.11682(7) 0.89799(4) 0.06580(17) Uani 1 1 d . . . . .
O2 O 0.62316(10) 0.4238(2) 0.64479(9) 0.0619(3) Uani 1 1 d . . . . .
O1 O 0.78594(11) 0.44464(18) 0.56652(9) 0.0562(3) Uani 1 1 d . . . . .
O3 O 0.76171(13) 0.68027(19) 0.67627(11) 0.0718(4) Uani 1 1 d . . . . .
N2 N 0.85576(12) 0.1370(2) 0.55777(11) 0.0557(4) Uani 1 1 d . . . . .
N3 N 0.77062(12) 0.2608(2) 0.53720(10) 0.0509(4) Uani 1 1 d . . . . .
N1 N 0.82530(13) -0.0174(2) 0.51457(11) 0.0576(4) Uani 1 1 d . . . . .
C7 C 0.81115(14) 0.3504(2) 0.74467(11) 0.0449(4) Uani 1 1 d . . . . .
C9 C 0.95509(14) 0.2472(3) 0.85350(12) 0.0506(4) Uani 1 1 d . . . . .
H9 H 1.022209 0.252953 0.894071 0.061 Uiso 1 1 calc R U . . .
C1 C 0.72034(14) 0.0066(3) 0.46429(12) 0.0511(4) Uani 1 1 d . . . . .
C8 C 0.91070(15) 0.3959(2) 0.79649(12) 0.0501(4) Uani 1 1 d . . . . .
H8 H 0.945066 0.512137 0.794226 0.060 Uiso 1 1 calc R U . . .
C10 C 0.88875(14) 0.0941(2) 0.84258(11) 0.0449(4) Uani 1 1 d . . . . .
C6 C 0.68401(14) 0.1880(3) 0.47732(11) 0.0477(4) Uani 1 1 d . . . . .
C5 C 0.58146(16) 0.2561(3) 0.43403(13) 0.0619(5) Uani 1 1 d . . . . .
H5 H 0.558077 0.378167 0.443064 0.074 Uiso 1 1 calc R U . . .
C2 C 0.65246(17) -0.1187(3) 0.40629(15) 0.0668(5) Uani 1 1 d . . . . .
H2 H 0.674860 -0.241373 0.397108 0.080 Uiso 1 1 calc R U . . .
C4 C 0.51795(17) 0.1313(4) 0.37760(15) 0.0729(6) Uani 1 1 d . . . . .
H4 H 0.448938 0.170164 0.346868 0.087 Uiso 1 1 calc R U . . .
C3 C 0.55217(18) -0.0527(4) 0.36397(16) 0.0760(6) Uani 1 1 d . . . . .
H3 H 0.505203 -0.132265 0.324947 0.091 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
S2 C10 1.7097(17) . ?
S2 C7 1.7160(17) . ?
S1 O3 1.4116(15) . ?
S1 O2 1.4155(14) . ?
S1 O1 1.6684(14) . ?
S1 C7 1.7112(17) . ?
Cl1 C10 1.7036(17) . ?
O1 N3 1.3773(19) . ?
N2 N1 1.289(2) . ?
N2 N3 1.359(2) . ?
N3 C6 1.358(2) . ?
N1 C1 1.380(2) . ?
C7 C8 1.362(2) . ?
C9 C10 1.351(2) . ?
C9 C8 1.398(3) . ?
C1 C6 1.388(3) . ?
C1 C2 1.402(3) . ?
C6 C5 1.395(2) . ?
C5 C4 1.362(3) . ?
C2 C3 1.363(3) . ?
C4 C3 1.398(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 S2 C7 89.44(8) . . ?
O3 S1 O2 122.64(9) . . ?
O3 S1 O1 100.67(8) . . ?
O2 S1 O1 106.58(8) . . ?
O3 S1 C7 110.98(9) . . ?
O2 S1 C7 109.82(8) . . ?
O1 S1 C7 104.03(7) . . ?
N3 O1 S1 112.80(10) . . ?
N1 N2 N3 107.14(14) . . ?
C6 N3 N2 112.54(15) . . ?
C6 N3 O1 127.71(14) . . ?
N2 N3 O1 119.06(14) . . ?
N2 N1 C1 108.79(15) . . ?
C8 C7 S1 126.38(14) . . ?
C8 C7 S2 113.01(13) . . ?
S1 C7 S2 120.47(10) . . ?
C10 C9 C8 111.87(15) . . ?
N1 C1 C6 109.51(16) . . ?
N1 C1 C2 130.38(18) . . ?
C6 C1 C2 120.12(17) . . ?
C7 C8 C9 111.95(15) . . ?
C9 C10 Cl1 127.30(14) . . ?
C9 C10 S2 113.72(13) . . ?
Cl1 C10 S2 118.98(10) . . ?
N3 C6 C1 102.00(15) . . ?
N3 C6 C5 134.95(18) . . ?
C1 C6 C5 123.05(18) . . ?
C4 C5 C6 115.3(2) . . ?
C3 C2 C1 117.0(2) . . ?
C5 C4 C3 122.7(2) . . ?
C2 C3 C4 121.8(2) . . ?

_refine_diff_density_max         0.222
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.033

####################################################################### 
# 
# 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_Ester_3a21
_database_code_depnum_ccdc_archive 'CCDC 2307268'
loop_
_audit_author_name
_audit_author_address
'SAYANTA ROY'
;IIT GUWAHATI
India
;
_audit_update_record             
;
2025-12-15 deposited with the CCDC.	2026-04-30 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 N O5'
_chemical_formula_weight         287.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   4.348(3)
_cell_length_b                   11.715(7)
_cell_length_c                   27.266(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.875(16)
_cell_angle_gamma                90
_cell_volume                     1385.5(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8348
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      24.86

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.105
_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            19329
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.893
_diffrn_reflns_theta_max         24.498
_diffrn_reflns_theta_full        24.498
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2285
_reflns_number_gt                1576
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_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)+(0.1465P)²+0.1301P] 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         2285
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.1015
_refine_ls_wR_factor_ref         0.2578
_refine_ls_wR_factor_gt          0.2058
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_restrained_S_all      1.244
_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
O4 O 0.0662(5) 0.71614(17) 0.39237(8) 0.0702(7) Uani 1 1 d . . . . .
O3 O 0.0118(6) 0.5569(2) 0.43616(9) 0.0938(9) Uani 1 1 d . . . . .
O5 O 0.4864(6) 0.41182(18) 0.21542(9) 0.0868(8) Uani 1 1 d . . . . .
C10 C 0.1523(7) 0.6559(2) 0.27678(12) 0.0699(9) Uani 1 1 d . . . . .
H10 H 0.129058 0.734444 0.273217 0.084 Uiso 1 1 calc R U . . .
O2 O 1.0325(7) 0.9413(2) 0.57600(10) 0.1117(10) Uani 1 1 d . . . . .
C9 C 0.0313(6) 0.6025(2) 0.31648(12) 0.0645(8) Uani 1 1 d . . . . .
C2 C 0.5761(7) 0.6947(2) 0.55221(11) 0.0710(9) Uani 1 1 d . . . . .
H2 H 0.612295 0.656817 0.582028 0.085 Uiso 1 1 calc R U . . .
C1 C 0.3843(7) 0.6481(2) 0.51507(11) 0.0683(8) Uani 1 1 d . . . . .
H1 H 0.290133 0.578081 0.519829 0.082 Uiso 1 1 calc R U . . .
C5 C 0.4707(7) 0.8094(2) 0.46331(11) 0.0628(8) Uani 1 1 d . . . . .
H5 H 0.435878 0.847572 0.433540 0.075 Uiso 1 1 calc R U . . .
C12 C 0.3439(7) 0.4799(3) 0.24772(11) 0.0664(8) Uani 1 1 d . . . . .
C6 C 0.3307(6) 0.7052(2) 0.47054(10) 0.0568(8) Uani 1 1 d . . . . .
C11 C 0.3063(7) 0.5962(2) 0.24232(12) 0.0707(9) Uani 1 1 d . . . . .
H11 H 0.383845 0.633909 0.215800 0.085 Uiso 1 1 calc R U . . .
O1 O 0.9728(8) 0.7947(2) 0.62097(10) 0.1199(11) Uani 1 1 d . . . . .
C3 C 0.7119(7) 0.7979(2) 0.54417(11) 0.0637(8) Uani 1 1 d . . . . .
C14 C 0.0735(7) 0.4852(3) 0.32124(12) 0.0719(9) Uani 1 1 d . . . . .
H14 H -0.003954 0.447030 0.347655 0.086 Uiso 1 1 calc R U . . .
C7 C 0.1202(7) 0.6505(3) 0.43197(11) 0.0652(8) Uani 1 1 d . . . . .
N1 N 0.9206(7) 0.8490(3) 0.58323(11) 0.0823(9) Uani 1 1 d . . . . .
C4 C 0.6628(7) 0.8567(2) 0.50047(11) 0.0671(8) Uani 1 1 d . . . . .
H4 H 0.757033 0.926917 0.496077 0.081 Uiso 1 1 calc R U . . .
C13 C 0.2283(8) 0.4251(3) 0.28736(13) 0.0742(9) Uani 1 1 d . . . . .
H13 H 0.255577 0.346778 0.291149 0.089 Uiso 1 1 calc R U . . .
C8 C -0.1400(7) 0.6695(3) 0.35221(13) 0.0797(10) Uani 1 1 d . . . . .
H8A H -0.247976 0.731764 0.335096 0.096 Uiso 1 1 calc R U . . .
H8B H -0.292706 0.620753 0.365975 0.096 Uiso 1 1 calc R U . . .
C15 C 0.6144(9) 0.4634(3) 0.17457(13) 0.0942(11) Uani 1 1 d . . . . .
H15A H 0.453655 0.499380 0.154208 0.141 Uiso 1 1 calc R U . . .
H15B H 0.712921 0.406183 0.155885 0.141 Uiso 1 1 calc R U . . .
H15C H 0.763419 0.519607 0.185863 0.141 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
O4 C7 1.333(4) . ?
O4 C8 1.473(4) . ?
O3 C7 1.203(4) . ?
O5 C12 1.367(4) . ?
O5 C15 1.414(4) . ?
C10 C11 1.381(4) . ?
C10 C9 1.384(4) . ?
O2 N1 1.207(4) . ?
C9 C14 1.392(4) . ?
C9 C8 1.489(4) . ?
C2 C3 1.370(4) . ?
C2 C1 1.380(4) . ?
C1 C6 1.392(4) . ?
C5 C6 1.384(4) . ?
C5 C4 1.385(4) . ?
C12 C11 1.379(4) . ?
C12 C13 1.381(4) . ?
C6 C7 1.491(4) . ?
O1 N1 1.218(3) . ?
C3 C4 1.381(4) . ?
C3 N1 1.478(4) . ?
C14 C13 1.373(4) . ?

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
C7 O4 C8 117.0(3) . . ?
C12 O5 C15 118.5(3) . . ?
C11 C10 C9 122.0(3) . . ?
C10 C9 C14 117.7(3) . . ?
C10 C9 C8 120.4(3) . . ?
C14 C9 C8 121.9(3) . . ?
C3 C2 C1 118.5(3) . . ?
C2 C1 C6 120.5(3) . . ?
C6 C5 C4 119.9(3) . . ?
O5 C12 C11 124.3(3) . . ?
O5 C12 C13 116.0(3) . . ?
C11 C12 C13 119.7(3) . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 C7 122.2(3) . . ?
C1 C6 C7 117.9(3) . . ?
C12 C11 C10 119.2(3) . . ?
C2 C3 C4 122.4(3) . . ?
C2 C3 N1 119.5(3) . . ?
C4 C3 N1 118.1(3) . . ?
C13 C14 C9 120.7(3) . . ?
O3 C7 O4 123.6(3) . . ?
O3 C7 C6 123.4(3) . . ?
O4 C7 C6 112.9(3) . . ?
O2 N1 O1 123.5(3) . . ?
O2 N1 C3 118.6(3) . . ?
O1 N1 C3 117.9(3) . . ?
C3 C4 C5 118.8(3) . . ?
C14 C13 C12 120.6(3) . . ?
O4 C8 C9 112.1(2) . . ?

_refine_diff_density_max         0.850
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.334

