# Supplementary Information (SI) for CrystEngComm.
# 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_tpd-f13
_database_code_depnum_ccdc_archive 'CCDC 2456799'
loop_
_audit_author_name
_audit_author_address
'Angshuman Roy Choudhury'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2025-12-26 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_audit_creation_date             2025-06-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        TPD-F13
_chemical_formula_moiety         'C14 H15 Cl N S, C4 H3 O4'
_chemical_formula_sum            'C18 H18 Cl N O4 S'
_chemical_formula_weight         379.84
_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'
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.6140(4)
_cell_length_b                   20.5904(12)
_cell_length_c                   15.3143(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.119(6)
_cell_angle_gamma                90
_cell_volume                     1769.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3199
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5000
_cell_measurement_theta_min      2.8340
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10579
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.051
_diffrn_reflns_theta_max         25.051
_diffrn_reflns_theta_min         2.661
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 119.00   1.00   30.00    --   29.89  54.00-180.00  188
  2  ω    -69.00 119.00   1.00   30.00    --   29.89  54.00 -90.00  188
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2492
_reflns_number_total             3139
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+1.7539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1673
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C8(H8A,H8B), C1(H1A,H1B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C6(H6), C10(H10), C7(H7), C11(H11), C13(H13), C12(H12)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S1 S 0.4005(2) 0.57534(5) 0.55445(6) 0.0623(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2353(2) 0.54917(5) 0.05085(7) 0.0734(4) Uani 1 1 d . . . . .
O3 O 0.3727(4) 0.32918(11) 0.22062(18) 0.0533(6) Uani 1 1 d . . . . .
H3 H 0.360129 0.368267 0.229720 0.080 Uiso 1 1 calc R U . . .
O2 O 0.3340(4) 0.44540(12) 0.24172(19) 0.0567(7) Uani 1 1 d . . . . .
O1 O 0.5643(4) 0.53255(11) 0.23681(18) 0.0552(7) Uani 1 1 d . . . . .
N1 N 0.2286(4) 0.62307(13) 0.27298(17) 0.0393(6) Uani 1 1 d . . . . .
H1 H 0.325778 0.585382 0.257584 0.047 Uiso 1 1 calc R U . . .
O4 O 0.6528(5) 0.26055(12) 0.1836(2) 0.0687(8) Uani 1 1 d . . . . .
C5 C 0.3823(6) 0.66903(15) 0.3250(2) 0.0398(7) Uani 1 1 d . . . . .
H5A H 0.302945 0.710734 0.329186 0.048 Uiso 1 1 calc R U . . .
H5B H 0.531675 0.675561 0.295511 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5330(6) 0.47285(16) 0.2294(2) 0.0431(7) Uani 1 1 d . . . . .
C4 C 0.4313(5) 0.64281(15) 0.4153(2) 0.0394(7) Uani 1 1 d . . . . .
C18 C 0.5893(6) 0.31598(15) 0.1998(2) 0.0451(8) Uani 1 1 d . . . . .
C9 C 0.3340(6) 0.66614(16) 0.1255(2) 0.0440(8) Uani 1 1 d . . . . .
C16 C 0.7436(6) 0.43374(16) 0.2052(3) 0.0507(9) Uani 1 1 d . . . . .
H16 H 0.882358 0.457475 0.197152 0.061 Uiso 1 1 calc R U . . .
C3 C 0.3020(6) 0.59357(16) 0.4499(2) 0.0445(8) Uani 1 1 d . . . . .
C17 C 0.7652(6) 0.36965(16) 0.1932(3) 0.0500(8) Uani 1 1 d . . . . .
H17 H 0.917192 0.356318 0.178038 0.060 Uiso 1 1 calc R U . . .
C6 C 0.6120(6) 0.66643(17) 0.4740(2) 0.0479(8) Uani 1 1 d . . . . .
H6 H 0.715681 0.700147 0.461032 0.058 Uiso 1 1 calc R U . . .
C14 C 0.3959(7) 0.62093(17) 0.0624(2) 0.0503(8) Uani 1 1 d . . . . .
C8 C 0.1382(6) 0.65414(17) 0.1893(2) 0.0471(8) Uani 1 1 d . . . . .
H8A H 0.019031 0.626115 0.162241 0.057 Uiso 1 1 calc R U . . .
H8B H 0.062153 0.695107 0.202896 0.057 Uiso 1 1 calc R U . . .
C1 C 0.0235(6) 0.59956(17) 0.3250(2) 0.0490(8) Uani 1 1 d . . . . .
H1A H -0.081769 0.573910 0.287709 0.059 Uiso 1 1 calc R U . . .
H1B H -0.065980 0.636592 0.345755 0.059 Uiso 1 1 calc R U . . .
C10 C 0.4621(7) 0.72423(17) 0.1284(2) 0.0550(9) Uani 1 1 d . . . . .
H10 H 0.422718 0.755544 0.169478 0.066 Uiso 1 1 calc R U . . .
C2 C 0.1044(6) 0.55895(17) 0.4020(2) 0.0514(9) Uani 1 1 d . . . . .
H2A H -0.027670 0.551861 0.440803 0.062 Uiso 1 1 calc R U . . .
H2B H 0.159892 0.517002 0.381997 0.062 Uiso 1 1 calc R U . . .
C7 C 0.6144(7) 0.63369(19) 0.5513(2) 0.0582(10) Uani 1 1 d . . . . .
H7 H 0.720969 0.642273 0.597108 0.070 Uiso 1 1 calc R U . . .
C11 C 0.6451(8) 0.7364(2) 0.0723(3) 0.0659(11) Uani 1 1 d . . . . .
H11 H 0.726700 0.775662 0.074922 0.079 Uiso 1 1 calc R U . . .
C13 C 0.5808(7) 0.6324(2) 0.0061(2) 0.0622(10) Uani 1 1 d . . . . .
H13 H 0.620552 0.601505 -0.035479 0.075 Uiso 1 1 calc R U . . .
C12 C 0.7063(8) 0.6900(2) 0.0122(3) 0.0678(11) Uani 1 1 d . . . . .
H12 H 0.833127 0.697502 -0.024616 0.081 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 C3 1.725(3) . ?
S1 C7 1.700(4) . ?
Cl1 C14 1.738(4) . ?
O3 H3 0.8200 . ?
O3 C18 1.291(4) . ?
O2 C15 1.270(4) . ?
O1 C15 1.247(4) . ?
N1 H1 0.9800 . ?
N1 C5 1.499(4) . ?
N1 C8 1.512(4) . ?
N1 C1 1.494(4) . ?
O4 C18 1.223(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.504(4) . ?
C15 C16 1.483(5) . ?
C4 C3 1.361(5) . ?
C4 C6 1.428(5) . ?
C18 C17 1.487(5) . ?
C9 C14 1.390(5) . ?
C9 C8 1.505(5) . ?
C9 C10 1.396(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.338(5) . ?
C3 C2 1.498(5) . ?
C17 H17 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.362(5) . ?
C14 C13 1.382(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.509(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C7 H7 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.373(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.383(6) . ?
C12 H12 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
C7 S1 C3 91.93(17) . . ?
C18 O3 H3 109.5 . . ?
C5 N1 H1 108.1 . . ?
C5 N1 C8 111.3(2) . . ?
C8 N1 H1 108.1 . . ?
C1 N1 H1 108.1 . . ?
C1 N1 C5 111.3(3) . . ?
C1 N1 C8 109.9(2) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 C4 110.8(2) . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
O2 C15 C16 120.2(3) . . ?
O1 C15 O2 123.2(3) . . ?
O1 C15 C16 116.6(3) . . ?
C3 C4 C5 122.4(3) . . ?
C3 C4 C6 112.7(3) . . ?
C6 C4 C5 124.9(3) . . ?
O3 C18 C17 119.3(3) . . ?
O4 C18 O3 121.8(3) . . ?
O4 C18 C17 118.9(3) . . ?
C14 C9 C8 122.4(3) . . ?
C14 C9 C10 117.4(3) . . ?
C10 C9 C8 120.1(3) . . ?
C15 C16 H16 114.9 . . ?
C17 C16 C15 130.1(3) . . ?
C17 C16 H16 114.9 . . ?
C4 C3 S1 111.1(3) . . ?
C4 C3 C2 124.0(3) . . ?
C2 C3 S1 124.9(3) . . ?
C18 C17 H17 114.3 . . ?
C16 C17 C18 131.4(3) . . ?
C16 C17 H17 114.3 . . ?
C4 C6 H6 124.0 . . ?
C7 C6 C4 112.0(3) . . ?
C7 C6 H6 124.0 . . ?
C9 C14 Cl1 120.3(3) . . ?
C13 C14 Cl1 118.4(3) . . ?
C13 C14 C9 121.3(4) . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 N1 112.5(3) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
N1 C1 C2 111.9(3) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 H10 119.1 . . ?
C3 C2 C1 109.1(3) . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
S1 C7 H7 123.9 . . ?
C6 C7 S1 112.3(3) . . ?
C6 C7 H7 123.9 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.3 . . ?
C14 C13 H13 120.3 . . ?
C14 C13 C12 119.5(4) . . ?
C12 C13 H13 120.3 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?

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
S1 C3 C2 C1 164.0(3) . . . . ?
Cl1 C14 C13 C12 177.9(3) . . . . ?
O3 C18 C17 C16 -0.1(6) . . . . ?
O2 C15 C16 C17 -0.2(6) . . . . ?
O1 C15 C16 C17 179.5(4) . . . . ?
N1 C5 C4 C3 -15.8(4) . . . . ?
N1 C5 C4 C6 165.1(3) . . . . ?
N1 C1 C2 C3 48.0(4) . . . . ?
O4 C18 C17 C16 178.4(4) . . . . ?
C5 N1 C8 C9 68.3(3) . . . . ?
C5 N1 C1 C2 -65.2(3) . . . . ?
C5 C4 C3 S1 -179.5(2) . . . . ?
C5 C4 C3 C2 2.0(5) . . . . ?
C5 C4 C6 C7 179.7(3) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
C4 C3 C2 C1 -17.7(5) . . . . ?
C4 C6 C7 S1 -0.5(4) . . . . ?
C9 C14 C13 C12 -0.3(6) . . . . ?
C9 C10 C11 C12 -0.8(6) . . . . ?
C3 S1 C7 C6 0.3(3) . . . . ?
C3 C4 C6 C7 0.5(4) . . . . ?
C6 C4 C3 S1 -0.3(4) . . . . ?
C6 C4 C3 C2 -178.8(3) . . . . ?
C14 C9 C8 N1 91.2(4) . . . . ?
C14 C9 C10 C11 -0.9(5) . . . . ?
C14 C13 C12 C11 -1.4(6) . . . . ?
C8 N1 C5 C4 168.9(2) . . . . ?
C8 N1 C1 C2 171.0(3) . . . . ?
C8 C9 C14 Cl1 3.6(5) . . . . ?
C8 C9 C14 C13 -178.2(3) . . . . ?
C8 C9 C10 C11 178.8(3) . . . . ?
C1 N1 C5 C4 45.9(3) . . . . ?
C1 N1 C8 C9 -167.9(3) . . . . ?
C10 C9 C14 Cl1 -176.8(3) . . . . ?
C10 C9 C14 C13 1.5(5) . . . . ?
C10 C9 C8 N1 -88.5(4) . . . . ?
C10 C11 C12 C13 2.0(6) . . . . ?
C7 S1 C3 C4 0.0(3) . . . . ?
C7 S1 C3 C2 178.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_tpd-64-rt
_database_code_depnum_ccdc_archive 'CCDC 2456800'
loop_
_audit_author_name
_audit_author_address
'Angshuman Roy Choudhury'
;Indian Institute of Science Education and Research Mohali
India
;
_audit_update_record             
;
2025-12-26 deposited with the CCDC.	2026-03-17 downloaded from the CCDC.
;
_audit_creation_date             2025-06-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        TPD-64
_chemical_formula_moiety         'C14 H15 Cl N S, C8 H7 O3'
_chemical_formula_sum            'C22 H22 Cl N O3 S'
_chemical_formula_weight         415.91
_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'
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.2940(10)
_cell_length_b                   17.3974(14)
_cell_length_c                   10.2345(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.138(9)
_cell_angle_gamma                90
_cell_volume                     2122.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2931
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      30.8310
_cell_measurement_theta_min      2.8670
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            19380
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.826
_diffrn_reflns_theta_min         2.899
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   60.00    --   29.89  54.00-180.00  624
  2  ω    -13.00 113.00   0.30   60.00    --   29.89  54.00-180.00  420
  3  ω      5.00  55.10   0.30   60.00    --   29.89  54.00  90.00  167
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3073
_reflns_number_total             7092
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         7092
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1983
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C13(H13), C18(H18), C22(H22), C11(H11), C12(H12), C7(H7),
 C19(H19), C21(H21), C20(H20)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1 Cl 0.68529(6) 0.08574(4) 0.60385(7) 0.0750(2) Uani 1 1 d . . . . .
S1 S 0.11598(6) 0.18894(6) 0.22103(9) 0.0906(3) Uani 1 1 d . . . . .
O1 O 0.45071(13) 0.34924(8) 0.25353(15) 0.0546(4) Uani 1 1 d . . . . .
O3 O 0.45569(16) 0.55297(8) 0.29622(17) 0.0648(5) Uani 1 1 d . . . . .
H3 H 0.471580 0.548461 0.378457 0.097 Uiso 1 1 calc R U . . .
O2 O 0.52241(16) 0.42290(10) 0.43014(17) 0.0746(5) Uani 1 1 d . . . . .
N1 N 0.46637(15) 0.24649(10) 0.45478(18) 0.0487(4) Uani 1 1 d . . . . .
H1 H 0.469923 0.280293 0.379331 0.058 Uiso 1 1 calc R U . . .
C9 C 0.67519(18) 0.23114(13) 0.4986(2) 0.0523(5) Uani 1 1 d . . . . .
C15 C 0.46730(18) 0.41299(13) 0.3125(2) 0.0487(5) Uani 1 1 d . . . . .
C16 C 0.40876(19) 0.48331(12) 0.2361(2) 0.0529(5) Uani 1 1 d . . . . .
H16 H 0.419614 0.481546 0.144466 0.063 Uiso 1 1 calc R U . . .
C8 C 0.57859(19) 0.25066(14) 0.5576(2) 0.0533(5) Uani 1 1 d . . . . .
H8A H 0.588997 0.302175 0.594865 0.064 Uiso 1 1 calc R U . . .
H8B H 0.577833 0.215408 0.630839 0.064 Uiso 1 1 calc R U . . .
C4 C 0.32309(19) 0.15999(14) 0.3188(2) 0.0552(6) Uani 1 1 d . . . . .
C5 C 0.44162(18) 0.16678(12) 0.4009(2) 0.0532(5) Uani 1 1 d . . . . .
H5A H 0.453818 0.130688 0.475270 0.064 Uiso 1 1 calc R U . . .
H5B H 0.492581 0.153651 0.345378 0.064 Uiso 1 1 calc R U . . .
C17 C 0.28421(19) 0.47731(13) 0.2263(2) 0.0550(6) Uani 1 1 d . . . . .
C14 C 0.72805(19) 0.15915(14) 0.5118(2) 0.0561(6) Uani 1 1 d . . . . .
C1 C 0.3755(2) 0.27587(15) 0.5169(2) 0.0586(6) Uani 1 1 d . . . . .
H1A H 0.397120 0.325534 0.558110 0.070 Uiso 1 1 calc R U . . .
H1B H 0.365999 0.240722 0.586830 0.070 Uiso 1 1 calc R U . . .
C10 C 0.7179(2) 0.28769(15) 0.4275(3) 0.0630(6) Uani 1 1 d . . . . .
H10 H 0.685597 0.336355 0.417733 0.076 Uiso 1 1 calc R U . . .
C6 C 0.2813(2) 0.09832(16) 0.2300(3) 0.0684(7) Uani 1 1 d . . . . .
H6 H 0.324693 0.057182 0.214103 0.082 Uiso 1 1 calc R U . . .
C3 C 0.2443(2) 0.21321(15) 0.3261(3) 0.0619(6) Uani 1 1 d . . . . .
C2 C 0.2642(2) 0.28365(15) 0.4105(3) 0.0672(7) Uani 1 1 d . . . . .
H2A H 0.203362 0.290806 0.454363 0.081 Uiso 1 1 calc R U . . .
H2B H 0.266880 0.328167 0.354333 0.081 Uiso 1 1 calc R U . . .
C13 C 0.8161(2) 0.14371(18) 0.4543(3) 0.0724(7) Uani 1 1 d . . . . .
H13 H 0.848587 0.095105 0.462578 0.087 Uiso 1 1 calc R U . . .
C18 C 0.2378(2) 0.51157(16) 0.3220(3) 0.0724(7) Uani 1 1 d . . . . .
H18 H 0.282962 0.539894 0.391605 0.087 Uiso 1 1 calc R U . . .
C22 C 0.2162(2) 0.43410(16) 0.1252(3) 0.0722(7) Uani 1 1 d . . . . .
H22 H 0.246913 0.410024 0.061434 0.087 Uiso 1 1 calc R U . . .
C11 C 0.8072(2) 0.2724(2) 0.3717(3) 0.0815(9) Uani 1 1 d . . . . .
H11 H 0.834809 0.310685 0.325238 0.098 Uiso 1 1 calc R U . . .
C12 C 0.8555(2) 0.2002(2) 0.3849(3) 0.0836(9) Uani 1 1 d . . . . .
H12 H 0.915151 0.189994 0.346479 0.100 Uiso 1 1 calc R U . . .
C7 C 0.1708(2) 0.10661(19) 0.1711(3) 0.0893(9) Uani 1 1 d . . . . .
H7 H 0.129230 0.071529 0.110388 0.107 Uiso 1 1 calc R U . . .
C19 C 0.1247(3) 0.5038(2) 0.3146(4) 0.1000(11) Uani 1 1 d . . . . .
H19 H 0.093584 0.527790 0.378202 0.120 Uiso 1 1 calc R U . . .
C21 C 0.1032(3) 0.4263(2) 0.1180(4) 0.0997(11) Uani 1 1 d . . . . .
H21 H 0.057821 0.397825 0.048797 0.120 Uiso 1 1 calc R U . . .
C20 C 0.0579(3) 0.4607(2) 0.2132(5) 0.1110(12) Uani 1 1 d . . . . .
H20 H -0.018044 0.454840 0.209249 0.133 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
Cl1 C14 1.742(2) . ?
S1 C3 1.730(3) . ?
S1 C7 1.713(3) . ?
O1 C15 1.255(2) . ?
O3 H3 0.8200 . ?
O3 C16 1.416(3) . ?
O2 C15 1.241(3) . ?
N1 H1 0.9800 . ?
N1 C8 1.519(3) . ?
N1 C5 1.496(3) . ?
N1 C1 1.504(3) . ?
C9 C8 1.497(3) . ?
C9 C14 1.402(3) . ?
C9 C10 1.399(3) . ?
C15 C16 1.533(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.513(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 C5 1.498(3) . ?
C4 C6 1.419(3) . ?
C4 C3 1.355(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C17 C18 1.384(3) . ?
C17 C22 1.383(3) . ?
C14 C13 1.379(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.531(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.353(4) . ?
C3 C2 1.485(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C12 1.369(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.380(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(4) . ?
C12 H12 0.9300 . ?
C7 H7 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.379(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.371(5) . ?
C20 H20 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
C7 S1 C3 91.37(14) . . ?
C16 O3 H3 109.5 . . ?
C8 N1 H1 108.0 . . ?
C5 N1 H1 108.0 . . ?
C5 N1 C8 111.62(17) . . ?
C5 N1 C1 111.45(17) . . ?
C1 N1 H1 108.0 . . ?
C1 N1 C8 109.51(16) . . ?
C14 C9 C8 123.9(2) . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 C14 117.0(2) . . ?
O1 C15 C16 117.35(19) . . ?
O2 C15 O1 125.1(2) . . ?
O2 C15 C16 117.4(2) . . ?
O3 C16 C15 111.77(19) . . ?
O3 C16 H16 107.8 . . ?
O3 C16 C17 112.72(19) . . ?
C15 C16 H16 107.8 . . ?
C17 C16 C15 108.70(18) . . ?
C17 C16 H16 107.8 . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 N1 112.64(16) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C6 C4 C5 124.7(2) . . ?
C3 C4 C5 121.7(2) . . ?
C3 C4 C6 113.6(2) . . ?
N1 C5 C4 111.24(18) . . ?
N1 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C18 C17 C16 120.6(2) . . ?
C22 C17 C16 120.3(2) . . ?
C22 C17 C18 119.0(2) . . ?
C9 C14 Cl1 120.87(18) . . ?
C13 C14 Cl1 117.4(2) . . ?
C13 C14 C9 121.7(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.89(18) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C4 C6 H6 124.1 . . ?
C7 C6 C4 111.8(3) . . ?
C7 C6 H6 124.1 . . ?
C4 C3 S1 110.8(2) . . ?
C4 C3 C2 125.3(2) . . ?
C2 C3 S1 123.98(19) . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
C3 C2 C1 109.4(2) . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.1 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.6 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
S1 C7 H7 123.8 . . ?
C6 C7 S1 112.5(2) . . ?
C6 C7 H7 123.8 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C22 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 119.9 . . ?

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
Cl1 C14 C13 C12 -177.7(2) . . . . ?
S1 C3 C2 C1 164.71(17) . . . . ?
O1 C15 C16 O3 -164.64(19) . . . . ?
O1 C15 C16 C17 70.3(2) . . . . ?
O3 C16 C17 C18 -31.4(3) . . . . ?
O3 C16 C17 C22 152.0(2) . . . . ?
O2 C15 C16 O3 19.1(3) . . . . ?
O2 C15 C16 C17 -105.9(2) . . . . ?
N1 C1 C2 C3 46.1(3) . . . . ?
C9 C14 C13 C12 1.6(4) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C15 C16 C17 C18 93.0(3) . . . . ?
C15 C16 C17 C22 -83.6(3) . . . . ?
C16 C17 C18 C19 -178.0(3) . . . . ?
C16 C17 C22 C21 177.9(3) . . . . ?
C8 N1 C5 C4 169.93(17) . . . . ?
C8 N1 C1 C2 171.66(19) . . . . ?
C8 C9 C14 Cl1 -1.3(3) . . . . ?
C8 C9 C14 C13 179.3(2) . . . . ?
C8 C9 C10 C11 179.7(2) . . . . ?
C4 C6 C7 S1 0.4(3) . . . . ?
C4 C3 C2 C1 -16.3(3) . . . . ?
C5 N1 C8 C9 62.9(2) . . . . ?
C5 N1 C1 C2 -64.3(2) . . . . ?
C5 C4 C6 C7 178.8(2) . . . . ?
C5 C4 C3 S1 -179.42(17) . . . . ?
C5 C4 C3 C2 1.5(4) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C17 C22 C21 C20 -1.1(5) . . . . ?
C14 C9 C8 N1 -99.8(2) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
C14 C13 C12 C11 -0.3(4) . . . . ?
C1 N1 C8 C9 -173.22(19) . . . . ?
C1 N1 C5 C4 47.1(2) . . . . ?
C10 C9 C8 N1 81.4(3) . . . . ?
C10 C9 C14 Cl1 177.48(17) . . . . ?
C10 C9 C14 C13 -1.9(3) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C6 C4 C5 N1 165.0(2) . . . . ?
C6 C4 C3 S1 -0.8(3) . . . . ?
C6 C4 C3 C2 -179.9(2) . . . . ?
C3 S1 C7 C6 -0.7(2) . . . . ?
C3 C4 C5 N1 -16.5(3) . . . . ?
C3 C4 C6 C7 0.3(3) . . . . ?
C18 C17 C22 C21 1.3(4) . . . . ?
C18 C19 C20 C21 -1.1(6) . . . . ?
C22 C17 C18 C19 -1.3(4) . . . . ?
C22 C21 C20 C19 1.0(6) . . . . ?
C7 S1 C3 C4 0.85(19) . . . . ?
C7 S1 C3 C2 180.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
