# Supplementary Information (SI) for ChemComm.
# 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_DBB_P1_6_Cl_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2504014'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Barik'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2025-11-19 deposited with the CCDC.	2026-01-02 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            'C16 H12 Cl N O2 S'
_chemical_formula_weight         317.78

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      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                   7.5367(4)
_cell_length_b                   10.6159(5)
_cell_length_c                   19.4914(9)
_cell_angle_alpha                100.9080(10)
_cell_angle_beta                 99.5550(10)
_cell_angle_gamma                102.9200(10)
_cell_volume                     1456.76(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      24.75

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.408
_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            33101
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.025
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_full        25.040
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5129
_reflns_number_gt                3556
_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)+(0.1000P)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         5129
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1925
_refine_ls_wR_factor_gt          0.1648
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.001

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 0.9305(4) 0.6775(3) 0.81484(13) 0.0672(8) Uani 1 1 d . . . . .
O2 O 1.0562(3) 0.7960(3) 0.94141(14) 0.0575(7) Uani 1 1 d . . . . .
O3 O 0.1169(3) 0.8408(2) 0.54813(12) 0.0521(7) Uani 1 1 d . . . . .
O4 O 0.1700(4) 0.8381(3) 0.67605(13) 0.0625(8) Uani 1 1 d . . . . .
S1 S 0.90111(13) 0.71730(9) 0.88573(5) 0.0487(3) Uani 1 1 d . . . . .
Cl1 Cl 0.9688(2) 0.76314(13) 1.18523(6) 0.0896(5) Uani 1 1 d . . . . .
Cl2 Cl -0.29997(18) 0.58843(12) 0.31474(5) 0.0773(4) Uani 1 1 d . . . . .
S2 S 0.04365(12) 0.81308(9) 0.60843(5) 0.0451(3) Uani 1 1 d . . . . .
N1 N 0.6146(5) 0.3257(3) 0.93375(19) 0.0611(9) Uani 1 1 d . . . . .
N2 N -0.2904(5) 0.3791(3) 0.57231(18) 0.0553(8) Uani 1 1 d . . . . .
C1 C 0.6252(6) 0.3406(4) 0.8697(2) 0.0660(12) Uani 1 1 d . . . . .
H1 H 0.568361 0.267873 0.831375 0.079 Uiso 1 1 calc R U . . .
C2 C 0.7167(5) 0.4592(4) 0.8549(2) 0.0563(10) Uani 1 1 d . . . . .
H2 H 0.721285 0.463830 0.808039 0.068 Uiso 1 1 calc R U . . .
C3 C 0.7987(5) 0.5671(3) 0.90972(18) 0.0442(9) Uani 1 1 d . . . . .
C4 C 0.7924(5) 0.5591(3) 0.98163(18) 0.0413(8) Uani 1 1 d . . . . .
C5 C 0.6958(5) 0.4330(4) 0.9893(2) 0.0485(9) Uani 1 1 d . . . . .
C6 C 0.6857(6) 0.4151(4) 1.0586(2) 0.0590(11) Uani 1 1 d . . . . .
H6 H 0.621985 0.333102 1.064111 0.071 Uiso 1 1 calc R U . . .
C7 C 0.7665(6) 0.5145(5) 1.1168(2) 0.0630(12) Uani 1 1 d . . . . .
H7 H 0.759489 0.501054 1.162143 0.076 Uiso 1 1 calc R U . . .
C8 C 0.8612(6) 0.6382(4) 1.1089(2) 0.0577(11) Uani 1 1 d . . . . .
C9 C 0.8750(5) 0.6622(4) 1.04334(19) 0.0495(9) Uani 1 1 d . . . . .
H9 H 0.938108 0.745678 1.039499 0.059 Uiso 1 1 calc R U . . .
C10 C 0.7237(5) 0.8001(3) 0.88076(17) 0.0430(9) Uani 1 1 d . . . . .
C11 C 0.7428(6) 0.9173(4) 0.9293(2) 0.0607(11) Uani 1 1 d . . . . .
H11 H 0.846998 0.951047 0.966849 0.073 Uiso 1 1 calc R U . . .
C12 C 0.6075(6) 0.9841(4) 0.9219(2) 0.0657(12) Uani 1 1 d . . . . .
H12 H 0.623055 1.064640 0.954045 0.079 Uiso 1 1 calc R U . . .
C13 C 0.4492(5) 0.9353(4) 0.8682(2) 0.0527(10) Uani 1 1 d . . . . .
C14 C 0.4301(6) 0.8164(4) 0.8210(2) 0.0599(11) Uani 1 1 d . . . . .
H14 H 0.323022 0.780615 0.784849 0.072 Uiso 1 1 calc R U . . .
C15 C 0.5663(6) 0.7497(4) 0.82649(19) 0.0560(11) Uani 1 1 d . . . . .
H15 H 0.552359 0.670458 0.793529 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3009(6) 1.0080(4) 0.8604(3) 0.0775(14) Uani 1 1 d . . . . .
H16A H 0.181798 0.948603 0.857343 0.116 Uiso 1 1 calc R U . . .
H16B H 0.298654 1.040777 0.817684 0.116 Uiso 1 1 calc R U . . .
H16C H 0.327017 1.081336 0.901176 0.116 Uiso 1 1 calc R U . . .
C17 C -0.1894(6) 0.4513(4) 0.6331(2) 0.0598(11) Uani 1 1 d . . . . .
H17 H -0.186042 0.412832 0.672236 0.072 Uiso 1 1 calc R U . . .
C18 C -0.0845(5) 0.5830(4) 0.64461(19) 0.0507(10) Uani 1 1 d . . . . .
H18 H -0.015074 0.629140 0.690040 0.061 Uiso 1 1 calc R U . . .
C19 C -0.0848(5) 0.6430(3) 0.58894(17) 0.0402(8) Uani 1 1 d . . . . .
C20 C -0.1886(4) 0.5690(3) 0.51968(17) 0.0383(8) Uani 1 1 d . . . . .
C21 C -0.2911(5) 0.4364(3) 0.51510(19) 0.0449(9) Uani 1 1 d . . . . .
C22 C -0.3975(5) 0.3563(4) 0.4480(2) 0.0545(10) Uani 1 1 d . . . . .
H22 H -0.466368 0.270338 0.445206 0.065 Uiso 1 1 calc R U . . .
C23 C -0.4009(6) 0.4019(4) 0.3881(2) 0.0589(11) Uani 1 1 d . . . . .
H23 H -0.469024 0.347603 0.344126 0.071 Uiso 1 1 calc R U . . .
C24 C -0.3001(5) 0.5330(4) 0.39285(18) 0.0498(10) Uani 1 1 d . . . . .
C25 C -0.1962(5) 0.6157(4) 0.45642(17) 0.0438(9) Uani 1 1 d . . . . .
H25 H -0.131183 0.701931 0.457854 0.053 Uiso 1 1 calc R U . . .
C26 C -0.1244(5) 0.9010(3) 0.62061(17) 0.0414(9) Uani 1 1 d . . . . .
C27 C -0.1805(5) 0.9692(4) 0.57065(19) 0.0523(10) Uani 1 1 d . . . . .
H27 H -0.133376 0.965408 0.529348 0.063 Uiso 1 1 calc R U . . .
C28 C -0.3060(6) 1.0423(4) 0.5824(2) 0.0632(11) Uani 1 1 d . . . . .
H28 H -0.340189 1.090505 0.549590 0.076 Uiso 1 1 calc R U . . .
C29 C -0.3820(6) 1.0455(4) 0.6419(2) 0.0564(11) Uani 1 1 d . . . . .
C30 C -0.3277(6) 0.9758(4) 0.6908(2) 0.0602(11) Uani 1 1 d . . . . .
H30 H -0.379585 0.976838 0.730940 0.072 Uiso 1 1 calc R U . . .
C31 C -0.1986(6) 0.9050(4) 0.68145(18) 0.0527(10) Uani 1 1 d . . . . .
H31 H -0.161028 0.860034 0.715453 0.063 Uiso 1 1 calc R U . . .
C32 C -0.5197(7) 1.1271(5) 0.6528(3) 0.0928(16) Uani 1 1 d . . . . .
H32A H -0.587269 1.099538 0.687380 0.139 Uiso 1 1 calc R U . . .
H32B H -0.605493 1.114264 0.608169 0.139 Uiso 1 1 calc R U . . .
H32C H -0.454046 1.219495 0.669706 0.139 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 S1 1.435(3) . ?
O2 S1 1.429(3) . ?
O3 S2 1.430(2) . ?
O4 S2 1.433(3) . ?
S1 C10 1.756(4) . ?
S1 C3 1.791(4) . ?
Cl1 C8 1.732(4) . ?
Cl2 C24 1.733(4) . ?
S2 C26 1.754(4) . ?
S2 C19 1.782(4) . ?
N1 C1 1.300(5) . ?
N1 C5 1.358(5) . ?
N2 C17 1.291(5) . ?
N2 C21 1.367(4) . ?
C1 C2 1.400(6) . ?
C2 C3 1.355(5) . ?
C3 C4 1.428(4) . ?
C4 C9 1.408(5) . ?
C4 C5 1.422(5) . ?
C5 C6 1.412(5) . ?
C6 C7 1.341(6) . ?
C7 C8 1.397(6) . ?
C8 C9 1.366(5) . ?
C10 C11 1.376(5) . ?
C10 C15 1.378(5) . ?
C11 C12 1.370(6) . ?
C12 C13 1.375(5) . ?
C13 C14 1.376(5) . ?
C13 C16 1.498(6) . ?
C14 C15 1.373(5) . ?
C17 C18 1.400(5) . ?
C18 C19 1.358(4) . ?
C19 C20 1.423(4) . ?
C20 C25 1.411(4) . ?
C20 C21 1.425(5) . ?
C21 C22 1.416(5) . ?
C22 C23 1.344(5) . ?
C23 C24 1.406(6) . ?
C24 C25 1.370(4) . ?
C26 C27 1.385(5) . ?
C26 C31 1.390(4) . ?
C27 C28 1.372(5) . ?
C28 C29 1.375(5) . ?
C29 C30 1.377(5) . ?
C29 C32 1.509(6) . ?
C30 C31 1.371(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
O2 S1 O1 118.92(17) . . ?
O2 S1 C10 109.06(17) . . ?
O1 S1 C10 108.14(17) . . ?
O2 S1 C3 109.74(16) . . ?
O1 S1 C3 106.04(17) . . ?
C10 S1 C3 103.89(16) . . ?
O3 S2 O4 118.89(16) . . ?
O3 S2 C26 108.85(15) . . ?
O4 S2 C26 107.95(16) . . ?
O3 S2 C19 109.87(15) . . ?
O4 S2 C19 106.33(16) . . ?
C26 S2 C19 103.91(16) . . ?
C1 N1 C5 117.5(3) . . ?
C17 N2 C21 116.8(3) . . ?
N1 C1 C2 124.1(4) . . ?
C3 C2 C1 119.2(4) . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 S1 116.3(3) . . ?
C4 C3 S1 123.5(3) . . ?
C9 C4 C5 119.0(3) . . ?
C9 C4 C3 125.9(3) . . ?
C5 C4 C3 115.0(3) . . ?
N1 C5 C6 117.0(3) . . ?
N1 C5 C4 124.1(3) . . ?
C6 C5 C4 118.9(4) . . ?
C7 C6 C5 121.1(4) . . ?
C6 C7 C8 119.8(4) . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 Cl1 119.4(3) . . ?
C7 C8 Cl1 118.6(3) . . ?
C8 C9 C4 119.1(4) . . ?
C11 C10 C15 119.5(4) . . ?
C11 C10 S1 120.6(3) . . ?
C15 C10 S1 119.9(3) . . ?
C12 C11 C10 119.6(4) . . ?
C11 C12 C13 121.7(4) . . ?
C12 C13 C14 118.0(4) . . ?
C12 C13 C16 121.7(4) . . ?
C14 C13 C16 120.3(4) . . ?
C15 C14 C13 121.1(4) . . ?
C14 C15 C10 120.1(4) . . ?
N2 C17 C18 125.0(3) . . ?
C19 C18 C17 119.5(3) . . ?
C18 C19 C20 119.0(3) . . ?
C18 C19 S2 117.0(3) . . ?
C20 C19 S2 124.0(2) . . ?
C25 C20 C19 125.5(3) . . ?
C25 C20 C21 118.4(3) . . ?
C19 C20 C21 116.1(3) . . ?
N2 C21 C22 116.9(3) . . ?
N2 C21 C20 123.6(3) . . ?
C22 C21 C20 119.4(3) . . ?
C23 C22 C21 121.3(4) . . ?
C22 C23 C24 119.1(4) . . ?
C25 C24 C23 122.3(3) . . ?
C25 C24 Cl2 119.2(3) . . ?
C23 C24 Cl2 118.4(3) . . ?
C24 C25 C20 119.5(3) . . ?
C27 C26 C31 119.8(4) . . ?
C27 C26 S2 120.3(3) . . ?
C31 C26 S2 120.0(3) . . ?
C28 C27 C26 119.6(3) . . ?
C27 C28 C29 121.0(4) . . ?
C28 C29 C30 118.9(4) . . ?
C28 C29 C32 119.3(4) . . ?
C30 C29 C32 121.7(4) . . ?
C31 C30 C29 121.3(4) . . ?
C30 C31 C26 119.3(4) . . ?

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_dbb_p1_me_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2504015'
loop_
_audit_author_name
_audit_author_address
'Dinabandhu Barik'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2025-11-19 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
_audit_creation_date             2025-06-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H15 N O3 S'
_chemical_formula_sum            'C17 H15 N O3 S'
_chemical_formula_weight         313.36
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.510(10)
_cell_length_b                   8.002(3)
_cell_length_c                   18.352(8)
_cell_angle_alpha                90
_cell_angle_beta                 126.765(17)
_cell_angle_gamma                90
_cell_volume                     3119(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1112 before and 0.0468 after correction.
The Ratio of minimum to maximum transmission is 0.9297.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33183
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        24.732
_diffrn_reflns_theta_max         24.732
_diffrn_reflns_theta_min         3.450
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2301
_reflns_number_total             2584
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+1.7423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16), C2(H2), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.89674(5) 0.1780(2) 0.68147(10) 0.0760(4) Uani 1 1 d . . . . .
O2 O 0.68236(6) 0.2667(2) 0.72949(8) 0.0721(4) Uani 1 1 d . . . . .
S1 S 0.66183(2) 0.20146(5) 0.64308(3) 0.05031(16) Uani 1 1 d . . . . .
O3 O 0.63110(6) 0.04208(16) 0.61489(9) 0.0663(4) Uani 1 1 d . . . . .
N1 N 0.84365(6) 0.18476(17) 0.66981(9) 0.0523(3) Uani 1 1 d . . . . .
C1 C 0.83888(8) 0.2673(2) 0.72828(11) 0.0571(4) Uani 1 1 d . . . . .
H1 H 0.873828 0.322954 0.777029 0.069 Uiso 1 1 calc R U . . .
C8 C 0.68806(7) -0.05360(19) 0.44132(10) 0.0469(4) Uani 1 1 d . . . . .
C9 C 0.68204(7) 0.02471(19) 0.50243(10) 0.0450(3) Uani 1 1 d . . . . .
H9 H 0.642998 0.024053 0.491638 0.054 Uiso 1 1 calc R U . . .
C10 C 0.63312(8) -0.1380(2) 0.35823(12) 0.0606(4) Uani 1 1 d . . . . .
H10A H 0.642527 -0.157993 0.315938 0.091 Uiso 1 1 calc R U . . .
H10B H 0.596641 -0.067710 0.330374 0.091 Uiso 1 1 calc R U . . .
H10C H 0.625001 -0.242542 0.375126 0.091 Uiso 1 1 calc R U . . .
C11 C 0.61227(7) 0.3502(2) 0.55921(10) 0.0460(4) Uani 1 1 d . . . . .
C12 C 0.56036(8) 0.3019(2) 0.47453(12) 0.0588(4) Uani 1 1 d . . . . .
H12 H 0.551290 0.189264 0.459922 0.071 Uiso 1 1 calc R U . . .
C13 C 0.52205(8) 0.4235(3) 0.41175(13) 0.0713(5) Uani 1 1 d . . . . .
H13 H 0.487087 0.391513 0.354385 0.086 Uiso 1 1 calc R U . . .
C14 C 0.53431(9) 0.5911(3) 0.43197(14) 0.0680(5) Uani 1 1 d . . . . .
C15 C 0.58677(10) 0.6358(2) 0.51661(15) 0.0705(5) Uani 1 1 d . . . . .
H15 H 0.596049 0.748417 0.530987 0.085 Uiso 1 1 calc R U . . .
C16 C 0.62580(8) 0.5173(2) 0.58044(12) 0.0583(4) Uani 1 1 d . . . . .
H16 H 0.661039 0.549663 0.637481 0.070 Uiso 1 1 calc R U . . .
C17 C 0.49102(13) 0.7193(4) 0.3622(2) 0.1175(11) Uani 1 1 d . . . . .
H17A H 0.492301 0.819190 0.392217 0.176 Uiso 1 1 calc R U . . .
H17B H 0.448822 0.676309 0.324883 0.176 Uiso 1 1 calc R U . . .
H17C H 0.504240 0.744400 0.324805 0.176 Uiso 1 1 calc R U . . .
C2 C 0.78249(8) 0.2716(2) 0.71760(10) 0.0523(4) Uani 1 1 d . . . . .
H2 H 0.780260 0.329714 0.759474 0.063 Uiso 1 1 calc R U . . .
C3 C 0.73026(7) 0.19193(19) 0.64669(10) 0.0448(4) Uani 1 1 d . . . . .
C4 C 0.73279(6) 0.10588(17) 0.58076(9) 0.0410(3) Uani 1 1 d . . . . .
C5 C 0.79133(6) 0.10436(18) 0.59413(10) 0.0443(3) Uani 1 1 d . . . . .
C6 C 0.79790(7) 0.0247(2) 0.53260(11) 0.0510(4) Uani 1 1 d . . . . .
H6 H 0.836631 0.024322 0.542442 0.061 Uiso 1 1 calc R U . . .
C7 C 0.74731(8) -0.0525(2) 0.45805(11) 0.0519(4) Uani 1 1 d . . . . .
H7 H 0.751994 -0.105658 0.417351 0.062 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 N1 1.2919(19) . ?
O2 S1 1.4319(15) . ?
S1 O3 1.4329(14) . ?
S1 C11 1.7581(17) . ?
S1 C3 1.7766(17) . ?
N1 C1 1.329(2) . ?
N1 C5 1.400(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.387(3) . ?
C8 C9 1.375(2) . ?
C8 C10 1.498(2) . ?
C8 C7 1.409(2) . ?
C9 H9 0.9300 . ?
C9 C4 1.408(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.378(2) . ?
C11 C16 1.379(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(3) . ?
C14 C15 1.374(3) . ?
C14 C17 1.500(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(3) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C2 H2 0.9300 . ?
C2 C3 1.364(2) . ?
C3 C4 1.428(2) . ?
C4 C5 1.419(2) . ?
C5 C6 1.396(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.362(2) . ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 118.77(8) . . ?
O2 S1 C11 108.19(8) . . ?
O2 S1 C3 105.75(8) . . ?
O3 S1 C11 108.72(8) . . ?
O3 S1 C3 108.82(8) . . ?
C11 S1 C3 105.85(7) . . ?
O1 N1 C1 120.52(14) . . ?
O1 N1 C5 118.63(14) . . ?
C1 N1 C5 120.84(14) . . ?
N1 C1 H1 119.5 . . ?
N1 C1 C2 120.91(16) . . ?
C2 C1 H1 119.5 . . ?
C9 C8 C10 121.27(15) . . ?
C9 C8 C7 118.57(14) . . ?
C7 C8 C10 120.15(15) . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C4 122.44(14) . . ?
C4 C9 H9 118.8 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 S1 121.07(13) . . ?
C12 C11 C16 120.40(16) . . ?
C16 C11 S1 118.52(13) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.88(18) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.62(18) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C17 119.9(2) . . ?
C15 C14 C13 118.29(18) . . ?
C15 C14 C17 121.8(2) . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.33(19) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 H16 120.3 . . ?
C15 C16 C11 119.47(17) . . ?
C15 C16 H16 120.3 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.08(16) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 S1 116.51(13) . . ?
C2 C3 C4 119.86(15) . . ?
C4 C3 S1 123.62(11) . . ?
C9 C4 C3 125.91(13) . . ?
C9 C4 C5 116.78(14) . . ?
C5 C4 C3 117.31(14) . . ?
N1 C5 C4 119.95(14) . . ?
C6 C5 N1 118.89(14) . . ?
C6 C5 C4 121.15(14) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.69(15) . . ?
C7 C6 H6 120.2 . . ?
C8 C7 H7 119.3 . . ?
C6 C7 C8 121.37(15) . . ?
C6 C7 H7 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 N1 C1 C2 -178.32(15) . . . . ?
O1 N1 C5 C4 178.38(13) . . . . ?
O1 N1 C5 C6 -2.1(2) . . . . ?
O2 S1 C11 C12 -143.17(14) . . . . ?
O2 S1 C11 C16 35.72(15) . . . . ?
O2 S1 C3 C2 -11.44(14) . . . . ?
O2 S1 C3 C4 168.11(12) . . . . ?
S1 C11 C12 C13 178.45(13) . . . . ?
S1 C11 C16 C15 -178.40(14) . . . . ?
S1 C3 C4 C9 3.3(2) . . . . ?
S1 C3 C4 C5 -177.97(10) . . . . ?
O3 S1 C11 C12 -12.91(15) . . . . ?
O3 S1 C11 C16 165.98(13) . . . . ?
O3 S1 C3 C2 -140.08(12) . . . . ?
O3 S1 C3 C4 39.47(14) . . . . ?
N1 C1 C2 C3 -0.3(3) . . . . ?
N1 C5 C6 C7 -179.26(14) . . . . ?
C1 N1 C5 C4 -2.0(2) . . . . ?
C1 N1 C5 C6 177.53(14) . . . . ?
C1 C2 C3 S1 177.98(13) . . . . ?
C1 C2 C3 C4 -1.6(2) . . . . ?
C8 C9 C4 C3 179.04(14) . . . . ?
C8 C9 C4 C5 0.3(2) . . . . ?
C9 C8 C7 C6 -0.4(2) . . . . ?
C9 C4 C5 N1 179.04(13) . . . . ?
C9 C4 C5 C6 -0.5(2) . . . . ?
C10 C8 C9 C4 -179.60(14) . . . . ?
C10 C8 C7 C6 179.36(15) . . . . ?
C11 S1 C3 C2 103.23(13) . . . . ?
C11 S1 C3 C4 -77.23(14) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C11 C16 C15 0.5(3) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C12 C13 C14 C17 -179.2(2) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C14 C15 C16 C11 0.2(3) . . . . ?
C16 C11 C12 C13 -0.4(3) . . . . ?
C17 C14 C15 C16 179.3(2) . . . . ?
C2 C3 C4 C9 -177.16(14) . . . . ?
C2 C3 C4 C5 1.6(2) . . . . ?
C3 S1 C11 C12 103.85(14) . . . . ?
C3 S1 C11 C16 -77.26(14) . . . . ?
C3 C4 C5 N1 0.19(19) . . . . ?
C3 C4 C5 C6 -179.36(13) . . . . ?
C4 C5 C6 C7 0.3(2) . . . . ?
C5 N1 C1 C2 2.1(2) . . . . ?
C5 C6 C7 C8 0.2(2) . . . . ?
C7 C8 C9 C4 0.1(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.416 0.750 30.8 8.4 ?
2 0.000 0.500 0.000 7.2 0.0 ?
3 0.000 0.500 0.500 7.2 0.0 ?
4 0.000 0.584 0.250 30.8 8.4 ?
5 0.500 0.084 0.250 30.8 8.4 ?
6 0.500 0.916 0.750 30.8 8.4 ?
7 0.500 0.000 0.500 7.2 0.0 ?
8 0.500 0.000 1.000 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
