# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_BKP_ALTS_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2372790'
loop_
_audit_author_name
_audit_author_address
'DINABANDHU BARIK'
;IIT GUWAHATI
India
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-10-01 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         ?
_chemical_formula_sum            'C3.50 H2.83 Cl0.17 N0 O0.50 S0.33'
_chemical_formula_weight         69.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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'

_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                   8.2512(5)
_cell_length_b                   11.5639(8)
_cell_length_c                   11.6055(8)
_cell_angle_alpha                117.3240(10)
_cell_angle_beta                 97.055(2)
_cell_angle_gamma                94.082(2)
_cell_volume                     966.08(11)
_cell_formula_units_Z            12
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      26.38

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.433
_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      298(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            20908
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.929
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             3336
_reflns_number_gt                2935
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1000P)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         3336
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1735
_refine_ls_wR_factor_gt          0.1605
_refine_ls_goodness_of_fit_ref   1.421
_refine_ls_restrained_S_all      1.421
_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
Cl2 Cl -0.03956(9) 0.35539(8) 1.09903(7) 0.0711(3) Uani 1 1 d . . . . .
S1 S 0.52251(7) 0.33693(5) 0.77581(5) 0.0406(2) Uani 1 1 d . . . . .
S2 S 0.34165(9) 0.49836(7) 0.66697(6) 0.0532(3) Uani 1 1 d . . . . .
O1 O 0.1817(2) 0.2340(2) 0.55862(17) 0.0732(6) Uani 1 1 d . . . . .
O2 O 0.4688(2) 0.21896(17) 0.78136(17) 0.0537(5) Uani 1 1 d . . . . .
O3 O 0.6339(2) 0.43978(16) 0.88591(15) 0.0553(5) Uani 1 1 d . . . . .
C1 C 0.0799(3) 0.2490(2) 0.7452(2) 0.0452(6) Uani 1 1 d . . . . .
C2 C 0.0805(3) 0.3161(2) 0.8806(2) 0.0463(6) Uani 1 1 d . . . . .
H2 H 0.156697 0.390771 0.935230 0.056 Uiso 1 1 calc R U . . .
C3 C -0.0342(3) 0.2692(2) 0.9312(3) 0.0491(6) Uani 1 1 d . . . . .
C4 C -0.1475(3) 0.1590(3) 0.8542(3) 0.0590(7) Uani 1 1 d . . . . .
H4 H -0.223521 0.129624 0.891291 0.071 Uiso 1 1 calc R U . . .
C5 C -0.1468(4) 0.0924(3) 0.7208(3) 0.0672(8) Uani 1 1 d . . . . .
H5 H -0.222247 0.016924 0.667431 0.081 Uiso 1 1 calc R U . . .
C6 C -0.0360(3) 0.1366(3) 0.6664(3) 0.0582(7) Uani 1 1 d . . . . .
H6 H -0.037596 0.091536 0.576023 0.070 Uiso 1 1 calc R U . . .
C7 C 0.1945(3) 0.2903(2) 0.6774(2) 0.0487(6) Uani 1 1 d . . . . .
C8 C 0.3350(3) 0.4057(2) 0.7568(2) 0.0407(5) Uani 1 1 d . . . . .
H8 H 0.308783 0.461471 0.843984 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6083(3) 0.2937(2) 0.6333(2) 0.0383(5) Uani 1 1 d . . . . .
C10 C 0.7334(3) 0.3792(2) 0.6318(3) 0.0485(6) Uani 1 1 d . . . . .
H10 H 0.767627 0.462083 0.703750 0.058 Uiso 1 1 calc R U . . .
C11 C 0.8065(3) 0.3385(3) 0.5205(3) 0.0561(7) Uani 1 1 d . . . . .
H11 H 0.889423 0.395655 0.517911 0.067 Uiso 1 1 calc R U . . .
C12 C 0.7591(3) 0.2150(3) 0.4135(3) 0.0552(7) Uani 1 1 d . . . . .
C13 C 0.6330(4) 0.1318(3) 0.4180(3) 0.0552(7) Uani 1 1 d . . . . .
H13 H 0.599030 0.048692 0.346331 0.066 Uiso 1 1 calc R U . . .
C14 C 0.5581(3) 0.1700(2) 0.5257(2) 0.0469(6) Uani 1 1 d . . . . .
H14 H 0.473527 0.113148 0.527041 0.056 Uiso 1 1 calc R U . . .
C15 C 0.4868(3) 0.6399(2) 0.7700(2) 0.0485(6) Uani 1 1 d . . . . .
C16 C 0.5867(4) 0.6852(3) 0.7062(3) 0.0649(8) Uani 1 1 d . . . . .
H16 H 0.579102 0.638189 0.615326 0.078 Uiso 1 1 calc R U . . .
C17 C 0.6964(4) 0.7994(4) 0.7780(4) 0.0810(10) Uani 1 1 d . . . . .
H17 H 0.761766 0.829662 0.734769 0.097 Uiso 1 1 calc R U . . .
C18 C 0.7108(5) 0.8691(3) 0.9120(4) 0.0816(10) Uani 1 1 d . . . . .
H18 H 0.785277 0.946191 0.959958 0.098 Uiso 1 1 calc R U . . .
C19 C 0.6135(5) 0.8232(3) 0.9744(3) 0.0788(10) Uani 1 1 d . . . . .
H19 H 0.624059 0.869231 1.065591 0.095 Uiso 1 1 calc R U . . .
C20 C 0.5017(4) 0.7116(3) 0.9053(3) 0.0607(7) Uani 1 1 d . . . . .
H20 H 0.435101 0.683618 0.949351 0.073 Uiso 1 1 calc R U . . .
C21 C 0.8409(5) 0.1734(4) 0.2948(3) 0.0899(11) Uani 1 1 d . . . . .
H21A H 0.862735 0.084655 0.265023 0.135 Uiso 1 1 calc R U . . .
H21B H 0.942789 0.230708 0.317532 0.135 Uiso 1 1 calc R U . . .
H21C H 0.769364 0.178300 0.225851 0.135 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
Cl2 C3 1.742(3) . ?
S1 O3 1.4327(17) . ?
S1 O2 1.4364(17) . ?
S1 C9 1.751(2) . ?
S1 C8 1.824(2) . ?
S2 C15 1.766(3) . ?
S2 C8 1.808(2) . ?
O1 C7 1.211(3) . ?
C1 C2 1.396(3) . ?
C1 C6 1.399(4) . ?
C1 C7 1.485(4) . ?
C2 C3 1.376(3) . ?
C3 C4 1.369(4) . ?
C4 C5 1.378(4) . ?
C5 C6 1.367(4) . ?
C7 C8 1.537(3) . ?
C9 C10 1.385(3) . ?
C9 C14 1.388(3) . ?
C10 C11 1.389(4) . ?
C11 C12 1.381(4) . ?
C12 C13 1.387(4) . ?
C12 C21 1.501(4) . ?
C13 C14 1.365(3) . ?
C15 C20 1.382(4) . ?
C15 C16 1.394(4) . ?
C16 C17 1.376(5) . ?
C17 C18 1.368(5) . ?
C18 C19 1.373(5) . ?
C19 C20 1.363(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
O3 S1 O2 118.87(11) . . ?
O3 S1 C9 108.91(11) . . ?
O2 S1 C9 108.59(10) . . ?
O3 S1 C8 106.84(10) . . ?
O2 S1 C8 105.49(11) . . ?
C9 S1 C8 107.60(10) . . ?
C15 S2 C8 104.81(10) . . ?
C2 C1 C6 119.1(3) . . ?
C2 C1 C7 124.0(2) . . ?
C6 C1 C7 116.9(2) . . ?
C3 C2 C1 118.4(2) . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 Cl2 118.6(2) . . ?
C2 C3 Cl2 118.86(19) . . ?
C3 C4 C5 118.9(3) . . ?
C6 C5 C4 120.4(3) . . ?
C5 C6 C1 120.6(3) . . ?
O1 C7 C1 121.4(2) . . ?
O1 C7 C8 117.9(2) . . ?
C1 C7 C8 120.7(2) . . ?
C7 C8 S2 105.99(15) . . ?
C7 C8 S1 107.63(15) . . ?
S2 C8 S1 115.20(12) . . ?
C10 C9 C14 120.4(2) . . ?
C10 C9 S1 119.94(18) . . ?
C14 C9 S1 119.49(17) . . ?
C9 C10 C11 118.6(2) . . ?
C12 C11 C10 121.5(2) . . ?
C11 C12 C13 118.5(2) . . ?
C11 C12 C21 120.3(3) . . ?
C13 C12 C21 121.2(3) . . ?
C14 C13 C12 121.1(2) . . ?
C13 C14 C9 119.9(2) . . ?
C20 C15 C16 118.6(3) . . ?
C20 C15 S2 125.4(2) . . ?
C16 C15 S2 115.9(2) . . ?
C17 C16 C15 119.9(3) . . ?
C18 C17 C16 120.9(3) . . ?
C17 C18 C19 118.9(3) . . ?
C20 C19 C18 121.3(3) . . ?
C19 C20 C15 120.3(3) . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_DBBP2PY_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2374121'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Barik'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2024-10-01 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         ?
_chemical_formula_sum            'C3.33 H2.83 N0.17 O0.33 S0.33'
_chemical_formula_weight         61.24

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   11.753(6)
_cell_length_b                   8.710(5)
_cell_length_c                   17.811(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1823.3(17)
_cell_formula_units_Z            24
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8768
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.10

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.305
_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      298(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            32142
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.603
_diffrn_reflns_theta_max         27.183
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4019
_reflns_number_gt                3227
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.996

_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0939P)²+0.5779P] 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 1256 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4019
_refine_ls_number_parameters     227
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1939
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_restrained_S_all      1.266
_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 0.72984(15) 0.53705(18) 0.34821(11) 0.0586(4) Uani 1 1 d . . . . .
S2 S 0.59708(12) 0.24513(15) 0.52465(11) 0.0506(4) Uani 1 1 d . . . . .
O1 O 0.6830(4) 0.1347(5) 0.5031(3) 0.0664(13) Uani 1 1 d . . . . .
O2 O 0.4802(4) 0.1940(5) 0.5246(3) 0.0636(12) Uani 1 1 d . . . . .
N1 N 0.5853(5) 0.6760(6) 0.4556(4) 0.0662(16) Uani 1 1 d . . . . .
C1 C 0.5493(7) 0.3133(10) 0.6714(5) 0.0677(19) Uani 1 1 d . . . . .
H1 H 0.475270 0.281058 0.662026 0.081 Uiso 1 1 calc R U . . .
C2 C 0.5385(5) 0.5433(6) 0.4777(3) 0.0477(13) Uani 1 1 d . . . . .
C3 C 0.5239(8) 0.8052(9) 0.4637(5) 0.077(2) Uani 1 1 d . . . . .
H3 H 0.556407 0.897258 0.448210 0.092 Uiso 1 1 calc R U . . .
C4 C 0.8270(6) 0.4310(8) 0.2921(4) 0.0557(16) Uani 1 1 d . . . . .
C5 C 0.8130(8) 0.4378(12) 0.2143(5) 0.081(2) Uani 1 1 d . . . . .
H5 H 0.752017 0.491493 0.193843 0.097 Uiso 1 1 calc R U . . .
C6 C 0.8900(10) 0.3643(14) 0.1676(5) 0.099(3) Uani 1 1 d . . . . .
H6 H 0.881349 0.370499 0.115753 0.118 Uiso 1 1 calc R U . . .
C7 C 0.9792(10) 0.2823(13) 0.1973(6) 0.091(3) Uani 1 1 d . . . . .
H7 H 1.029008 0.229492 0.166046 0.109 Uiso 1 1 calc R U . . .
C8 C 0.9940(9) 0.2792(13) 0.2743(6) 0.091(3) Uani 1 1 d . . . . .
H8 H 1.054867 0.225282 0.294678 0.110 Uiso 1 1 calc R U . . .
C9 C 0.9198(7) 0.3548(10) 0.3209(5) 0.073(2) Uani 1 1 d . . . . .
H9 H 0.932303 0.354491 0.372450 0.087 Uiso 1 1 calc R U . . .
C10 C 0.6940(5) 0.3985(7) 0.4139(4) 0.0494(13) Uani 1 1 d . . . . .
H10 H 0.736387 0.308392 0.413150 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6114(5) 0.4077(7) 0.4657(4) 0.0485(13) Uani 1 1 d . . . . .
C12 C 0.6301(5) 0.3141(7) 0.6147(4) 0.0520(14) Uani 1 1 d . . . . .
C13 C 0.5819(8) 0.3624(10) 0.7436(5) 0.080(2) Uani 1 1 d . . . . .
H13 H 0.528923 0.360485 0.782318 0.095 Uiso 1 1 calc R U . . .
C14 C 0.6893(8) 0.4126(9) 0.7578(5) 0.073(2) Uani 1 1 d . . . . .
C15 C 0.7687(7) 0.4115(10) 0.6997(5) 0.077(2) Uani 1 1 d . . . . .
H15 H 0.842822 0.443629 0.709156 0.092 Uiso 1 1 calc R U . . .
C16 C 0.7396(6) 0.3641(9) 0.6292(4) 0.0645(18) Uani 1 1 d . . . . .
H16 H 0.793376 0.365538 0.590975 0.077 Uiso 1 1 calc R U . . .
C17 C 0.4168(7) 0.8095(9) 0.4934(5) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.377002 0.901493 0.497002 0.088 Uiso 1 1 calc R U . . .
C18 C 0.3690(7) 0.6729(10) 0.5180(7) 0.084(2) Uani 1 1 d . . . . .
H18 H 0.296980 0.672046 0.539589 0.101 Uiso 1 1 calc R U . . .
C19 C 0.4295(6) 0.5386(8) 0.5101(5) 0.0671(19) Uani 1 1 d . . . . .
H19 H 0.398598 0.445797 0.525925 0.081 Uiso 1 1 calc R U . . .
C20 C 0.7232(14) 0.4649(16) 0.8342(7) 0.128(5) Uani 1 1 d . . . . .
H20A H 0.780237 0.543362 0.830044 0.191 Uiso 1 1 calc R U . . .
H20B H 0.753287 0.379692 0.862049 0.191 Uiso 1 1 calc R U . . .
H20C H 0.657927 0.505457 0.859870 0.191 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 C10 1.733(6) . ?
S1 C4 1.777(7) . ?
S2 O2 1.444(5) . ?
S2 O1 1.447(5) . ?
S2 C12 1.756(8) . ?
S2 C11 1.771(6) . ?
N1 C2 1.339(8) . ?
N1 C3 1.345(10) . ?
C1 C12 1.386(10) . ?
C1 C13 1.407(13) . ?
C2 C19 1.405(10) . ?
C2 C11 1.475(8) . ?
C3 C17 1.366(12) . ?
C4 C9 1.375(10) . ?
C4 C5 1.396(10) . ?
C5 C6 1.386(14) . ?
C6 C7 1.374(15) . ?
C7 C8 1.381(15) . ?
C8 C9 1.373(12) . ?
C10 C11 1.342(9) . ?
C12 C16 1.383(10) . ?
C13 C14 1.359(12) . ?
C14 C15 1.393(13) . ?
C14 C20 1.491(15) . ?
C15 C16 1.365(12) . ?
C17 C18 1.387(13) . ?
C18 C19 1.376(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
C10 S1 C4 100.0(3) . . ?
O2 S2 O1 117.3(3) . . ?
O2 S2 C12 108.5(3) . . ?
O1 S2 C12 108.4(3) . . ?
O2 S2 C11 109.7(3) . . ?
O1 S2 C11 108.0(3) . . ?
C12 S2 C11 104.3(3) . . ?
C2 N1 C3 118.0(6) . . ?
C12 C1 C13 118.5(7) . . ?
N1 C2 C19 121.4(6) . . ?
N1 C2 C11 114.2(5) . . ?
C19 C2 C11 124.4(6) . . ?
N1 C3 C17 124.0(8) . . ?
C9 C4 C5 119.0(8) . . ?
C9 C4 S1 123.4(5) . . ?
C5 C4 S1 117.4(6) . . ?
C6 C5 C4 119.9(9) . . ?
C7 C6 C5 120.4(9) . . ?
C6 C7 C8 119.3(9) . . ?
C9 C8 C7 120.7(10) . . ?
C8 C9 C4 120.6(8) . . ?
C11 C10 S1 126.8(5) . . ?
C10 C11 C2 124.6(6) . . ?
C10 C11 S2 115.4(5) . . ?
C2 C11 S2 120.0(5) . . ?
C16 C12 C1 120.1(7) . . ?
C16 C12 S2 119.0(5) . . ?
C1 C12 S2 120.8(6) . . ?
C14 C13 C1 121.4(8) . . ?
C13 C14 C15 118.8(8) . . ?
C13 C14 C20 121.1(10) . . ?
C15 C14 C20 120.0(10) . . ?
C16 C15 C14 121.1(8) . . ?
C15 C16 C12 120.1(7) . . ?
C3 C17 C18 118.2(8) . . ?
C19 C18 C17 119.2(8) . . ?
C18 C19 C2 119.2(7) . . ?

_refine_diff_density_max         0.692
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.253



