# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_tl_2_5_lt_mo
_database_code_depnum_ccdc_archive 'CCDC 2255337'
loop_
_audit_author_name
_audit_author_address
'Puneet Sood'
;Jammu university
India
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_audit_creation_date             2022-11-03
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 O2 P S2 Tl'
_chemical_formula_sum            'C16 H18 O2 P S2 Tl'
_chemical_formula_weight         541.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C128  H144  O16  P8  S16  Tl8  '
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Tl Tl -2.8358 9.6688 '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                   25.7730(19)
_cell_length_b                   7.5700(3)
_cell_length_c                   19.9962(11)
_cell_angle_alpha                90
_cell_angle_beta                 111.128(8)
_cell_angle_gamma                90
_cell_volume                     3639.0(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2686
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      27.8700
_cell_measurement_theta_min      2.1600
_shelx_estimated_absorpt_T_max   0.219
_shelx_estimated_absorpt_T_min   0.114
_exptl_absorpt_coefficient_mu    9.197
_exptl_absorpt_correction_T_max  0.239
_exptl_absorpt_correction_T_min  0.051
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             2064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
17 0 -28 0.1931
34 1 0 0.1282
4 -11 -3 0.1801
-31 5 12 0.1627
-27 6 -4 0.1721
7 4 22 0.1480
33 4 -3 0.1273
8 10 6 0.1851
6 9 -15 0.2340
6 0 -28 0.1778
-33 0 20 0.1474
-34 -2 2 0.1055
-21 -8 -4 0.1482
-18 -1 28 0.1479
25 -7 -3 0.1770
22 -2 14 0.1367
34 -3 -4 0.1304
34 2 -18 0.1484

_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.349
_exptl_crystal_size_min          0.237
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
16.8624 -0.3572 -27.9667 0.0265 0.1066 -0.9939
33.7486 0.6560 0.2406 0.9946 0.0788 -0.0676
4.1431 -10.5734 -3.1580 0.0766 -0.9639 -0.2552
-30.8822 5.4642 12.0478 -0.7089 0.4334 0.5564
-26.7131 5.5978 -3.8318 -0.8529 0.5220 0.0099
7.0731 3.6422 22.1844 0.5770 0.2386 0.7812
32.7899 3.7723 -2.5696 0.9170 0.3805 -0.1198
7.8635 9.9262 5.6421 0.3181 0.8990 0.3009
6.3087 9.0343 -14.9726 -0.0725 0.9114 -0.4050
6.4189 0.3787 -27.6270 -0.2750 0.1674 -0.9468
-33.3925 -0.0989 19.7460 -0.6494 -0.1200 0.7509
-34.1993 -1.6664 1.5913 -0.9764 -0.1813 0.1176
-21.2642 -7.7607 -3.5445 -0.6781 -0.7155 -0.1681
-18.3084 -0.6551 27.7519 -0.0718 -0.2004 0.9771
25.3535 -7.4610 -2.9295 0.7010 -0.6642 -0.2598
22.4735 -1.7526 13.9116 0.8945 -0.2147 0.3922
34.0913 -2.8205 -3.5618 0.9435 -0.2258 -0.2426
33.5992 1.9191 -18.2799 0.6787 0.2822 -0.6780

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6074
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.132
_diffrn_reflns_theta_min         2.184
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_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    -20.00  26.00   1.00   25.00    --  -27.88 -99.00 150.00   46
  2  ω     40.00 116.00   1.00   25.00    --   28.04 178.00 120.00   76
  3  ω    -23.00  96.00   1.00   25.00    --   28.04  38.00-180.00  119
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0293656000
_diffrn_orient_matrix_UB_12      -0.0007440000
_diffrn_orient_matrix_UB_13      0.0167665000
_diffrn_orient_matrix_UB_21      0.0005656000
_diffrn_orient_matrix_UB_22      0.0927715000
_diffrn_orient_matrix_UB_23      -0.0046564000
_diffrn_orient_matrix_UB_31      -0.0024981000
_diffrn_orient_matrix_UB_32      0.0130387000
_diffrn_orient_matrix_UB_33      0.0338676000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3373
_reflns_number_total             3965
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.196
_refine_diff_density_min         -2.681
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      0.828
_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)+(0.0914P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1096
_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:
 C13(H13), C10(H10), C12(H12), C2(H2), C5(H5), C4(H4)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Tl1 Tl 0.21257(2) 0.48591(3) 0.44057(2) 0.02896(11) Uani 1 1 d . . . . .
S1 S 0.33699(6) 0.36728(17) 0.49990(6) 0.0258(3) Uani 1 1 d . . . . .
P1 P 0.34571(6) 0.52356(16) 0.58180(8) 0.0194(3) Uani 1 1 d . . . . .
S2 S 0.27698(5) 0.60406(17) 0.59372(7) 0.0250(3) Uani 1 1 d . . . . .
O2 O 0.38810(15) 0.4397(5) 0.65563(18) 0.0220(7) Uani 1 1 d . . . . .
O1 O 0.38027(14) 0.6984(4) 0.58076(17) 0.0221(7) Uani 1 1 d . . . . .
C9 C 0.3787(2) 0.2753(6) 0.6822(2) 0.0211(10) Uani 1 1 d . . . . .
C13 C 0.4053(3) -0.0203(6) 0.7128(3) 0.0288(13) Uani 1 1 d . . . . .
H13 H 0.429087 -0.117775 0.715126 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3374(2) 0.2610(6) 0.7105(3) 0.0244(10) Uani 1 1 d . . . . .
H10 H 0.315209 0.360774 0.711079 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3639(3) -0.0393(8) 0.7401(3) 0.0325(13) Uani 1 1 d . . . . .
H12 H 0.359482 -0.148977 0.760564 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2815(3) 0.0817(9) 0.7658(3) 0.0410(15) Uani 1 1 d . . . . .
H16A H 0.277073 0.192244 0.788716 0.061 Uiso 1 1 calc R U . . .
H16B H 0.290063 -0.014445 0.800970 0.061 Uiso 1 1 calc R U . . .
H16C H 0.247004 0.054807 0.725848 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4138(2) 0.1368(7) 0.6818(3) 0.0253(11) Uani 1 1 d . . . . .
C11 C 0.3282(2) 0.1010(7) 0.7383(3) 0.0278(11) Uani 1 1 d . . . . .
C2 C 0.4777(2) 0.6271(6) 0.6152(3) 0.0258(11) Uani 1 1 d . . . . .
H2 H 0.477039 0.577456 0.658497 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4286(2) 0.7755(6) 0.5027(3) 0.0258(11) Uani 1 1 d . . . . .
C1 C 0.4300(2) 0.6964(6) 0.5659(3) 0.0225(10) Uani 1 1 d . . . . .
C7 C 0.3767(3) 0.8546(8) 0.4505(3) 0.0367(13) Uani 1 1 d . . . . .
H7A H 0.347186 0.765174 0.436054 0.055 Uiso 1 1 calc R U . . .
H7B H 0.383744 0.896191 0.408169 0.055 Uiso 1 1 calc R U . . .
H7C H 0.364984 0.954243 0.473029 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4785(3) 0.7820(7) 0.4916(3) 0.0302(12) Uani 1 1 d . . . . .
H5 H 0.479646 0.838025 0.449706 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5787(3) 0.5457(9) 0.6547(4) 0.0387(14) Uani 1 1 d . . . . .
H8A H 0.587018 0.599269 0.702052 0.058 Uiso 1 1 calc R U . . .
H8B H 0.610030 0.564692 0.638795 0.058 Uiso 1 1 calc R U . . .
H8C H 0.572506 0.418617 0.657580 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4587(2) 0.1536(7) 0.6513(3) 0.0317(12) Uani 1 1 d . . . . .
H15A H 0.442576 0.194581 0.601567 0.048 Uiso 1 1 calc R U . . .
H15B H 0.476373 0.038325 0.652692 0.048 Uiso 1 1 calc R U . . .
H15C H 0.486564 0.238787 0.679694 0.048 Uiso 1 1 calc R U . . .
C3 C 0.5270(2) 0.6295(7) 0.6019(3) 0.0289(11) Uani 1 1 d . . . . .
C4 C 0.5269(2) 0.7092(7) 0.5399(3) 0.0325(12) Uani 1 1 d . . . . .
H4 H 0.560269 0.714349 0.530049 0.039 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
Tl1 S1 3.1233(14) . ?
Tl1 S2 3.0445(13) . ?
S1 P1 1.9664(18) . ?
P1 S2 1.9671(19) . ?
P1 O2 1.617(4) . ?
P1 O1 1.600(3) . ?
O2 C9 1.408(5) . ?
O1 C1 1.416(5) . ?
C9 C10 1.378(7) . ?
C9 C14 1.387(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.369(9) . ?
C13 C14 1.395(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.397(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C11 1.501(8) . ?
C14 C15 1.495(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.374(7) . ?
C2 C3 1.389(7) . ?
C6 C1 1.387(7) . ?
C6 C7 1.494(7) . ?
C6 C5 1.382(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.387(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C3 1.509(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C3 C4 1.377(7) . ?
C4 H4 0.9500 . ?

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
S2 Tl1 S1 65.76(3) . . ?
P1 S1 Tl1 86.37(6) . . ?
S1 P1 S2 116.73(9) . . ?
O2 P1 S1 111.16(15) . . ?
O2 P1 S2 110.65(15) . . ?
O1 P1 S1 112.58(14) . . ?
O1 P1 S2 105.97(14) . . ?
O1 P1 O2 98.09(19) . . ?
P1 S2 Tl1 88.60(6) . . ?
C9 O2 P1 122.7(3) . . ?
C1 O1 P1 123.0(3) . . ?
C10 C9 O2 119.3(4) . . ?
C14 C9 O2 117.6(4) . . ?
C14 C9 C10 123.0(5) . . ?
C12 C13 H13 118.8 . . ?
C12 C13 C14 122.5(5) . . ?
C14 C13 H13 118.8 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(5) . . ?
C11 C10 H10 120.0 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
C9 C14 C13 115.7(5) . . ?
C9 C14 C15 122.7(5) . . ?
C13 C14 C15 121.5(5) . . ?
C10 C11 C12 118.0(5) . . ?
C10 C11 C16 120.4(5) . . ?
C12 C11 C16 121.6(5) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(5) . . ?
C3 C2 H2 119.9 . . ?
C1 C6 C7 122.1(5) . . ?
C5 C6 C1 116.2(5) . . ?
C5 C6 C7 121.7(5) . . ?
C2 C1 O1 119.8(4) . . ?
C2 C1 C6 122.8(5) . . ?
C6 C1 O1 117.3(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C5 H5 119.0 . . ?
C6 C5 C4 122.0(5) . . ?
C4 C5 H5 119.0 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C2 C3 C8 119.8(5) . . ?
C4 C3 C2 118.2(5) . . ?
C4 C3 C8 122.0(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.7(5) . . ?
C3 C4 H4 119.7 . . ?

_olex2_date_sample_data_collection 2022-11-02
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.836
_oxdiff_exptl_absorpt_empirical_full_min 0.358
####################################################################### 
# 
# 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_tl_3_5_lt_mo
_database_code_depnum_ccdc_archive 'CCDC 2255338'
loop_
_audit_author_name
_audit_author_address
'Puneet Sood'
;Jammu university
India
;
_audit_update_record             
;
2023-04-11 deposited with the CCDC.	2023-06-02 downloaded from the CCDC.
;
_audit_creation_date             2022-11-03
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 O2 P S2 Tl'
_chemical_formula_sum            'C16 H18 O2 P S2 Tl'
_chemical_formula_weight         541.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64  H72  O8  P4  S8  Tl4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Tl Tl -2.8358 9.6688 '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                   10.5578(7)
_cell_length_b                   8.6342(4)
_cell_length_c                   19.8780(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.343(6)
_cell_angle_gamma                90
_cell_volume                     1776.65(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1503
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      28.0750
_cell_measurement_theta_min      2.3720
_shelx_estimated_absorpt_T_max   0.346
_shelx_estimated_absorpt_T_min   0.104
_exptl_absorpt_coefficient_mu    9.419
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             1032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 0 -27 0.0811
-7 0 27 0.0811
13 0 10 0.0820
-13 0 -10 0.0820
-2 -12 5 0.2069
-8 -2 26 0.0712
-6 -5 -20 0.1218
-14 -2 13 0.0753
12 5 8 0.1278
0 0 -27 0.0636
-14 3 -4 0.0998
-1 7 -22 0.1319
-1 12 9 0.2089
11 7 -14 0.1429
15 1 -7 0.0568
13 -1 8 0.0641
10 -6 -20 0.1334

_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.143
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.3567 0.0141 -26.6204 0.0341 0.1464 0.9886
-7.3567 -0.0141 26.6204 -0.0341 -0.1464 -0.9886
12.5343 -0.0228 10.0530 -0.9831 -0.1827 0.0109
-12.5343 0.0228 -10.0530 0.9831 0.1827 -0.0109
-1.5183 -11.9756 4.9739 0.1825 -0.9817 -0.0543
-8.0632 -1.5562 25.8242 0.0488 -0.2575 -0.9650
-6.3142 -5.1012 -19.6512 0.8463 -0.2032 0.4924
-14.0292 -2.2558 12.7400 0.6835 -0.1631 -0.7115
11.7374 4.9260 8.2204 -0.9724 0.2330 -0.0091
-0.0087 0.0144 -27.4565 0.5166 0.2135 0.8292
-13.5198 2.8438 -4.4134 0.8972 0.3724 -0.2376
-0.5935 7.0014 -22.2566 0.3510 0.7357 0.5792
-1.2498 11.5938 8.6795 -0.2581 0.8684 -0.4233
10.5623 7.3383 -13.9248 -0.5178 0.6064 0.6035
14.7817 1.1640 -6.5458 -0.8312 0.0219 0.5555
12.9103 -1.4049 8.4042 -0.9552 -0.2834 0.0856
9.5564 -6.0436 -19.6438 -0.1456 -0.4091 0.9008

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5673
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.078
_diffrn_reflns_theta_min         2.038
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  57.00   1.00   14.28    --   28.04 -57.00 -60.00  106
  2  ω    -14.00 108.00   1.00   14.28    --   28.04  77.00 150.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0633794000
_diffrn_orient_matrix_UB_12      -0.0150137000
_diffrn_orient_matrix_UB_13      -0.0188036000
_diffrn_orient_matrix_UB_21      -0.0082304000
_diffrn_orient_matrix_UB_22      0.0798075000
_diffrn_orient_matrix_UB_23      -0.0077322000
_diffrn_orient_matrix_UB_31      0.0250803000
_diffrn_orient_matrix_UB_32      -0.0111908000
_diffrn_orient_matrix_UB_33      -0.0302131000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2379
_reflns_number_total             3750
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.733
_refine_diff_density_min         -3.197
_refine_diff_density_rms         0.288
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3750
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      0.990
_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)+(0.0658P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1577
_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:
 C2(H2), C10(H10), C12(H12), C6(H6), C14(H14), C4(H4)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Tl1 Tl 0.56475(4) 0.24527(4) 0.45702(2) 0.02457(18) Uani 1 1 d . . . . .
S2 S 0.5180(2) 0.1146(3) 0.59611(14) 0.0269(6) Uani 1 1 d . . . . .
S1 S 0.3330(3) 0.3982(3) 0.51194(14) 0.0282(6) Uani 1 1 d . . . . .
P1 P 0.3703(3) 0.2560(2) 0.59062(15) 0.0209(6) Uani 1 1 d . . . . .
O2 O 0.2432(6) 0.1629(8) 0.6011(4) 0.0287(17) Uani 1 1 d . . . . .
O1 O 0.3783(6) 0.3492(7) 0.6620(4) 0.0280(17) Uani 1 1 d . . . . .
C9 C 0.2005(9) 0.0281(11) 0.5628(5) 0.023(2) Uiso 1 1 d . . . . .
C5 C 0.4617(10) 0.7422(10) 0.7221(5) 0.018(2) Uiso 1 1 d . . . . .
C1 C 0.4522(10) 0.4832(11) 0.6775(5) 0.024(2) Uani 1 1 d . . . . .
C2 C 0.5790(9) 0.4945(10) 0.6714(5) 0.022(2) Uani 1 1 d . . . . .
H2 H 0.619027 0.409184 0.656098 0.027 Uiso 1 1 calc R U . . .
C10 C 0.1578(9) -0.0945(11) 0.5968(5) 0.023(2) Uani 1 1 d . . . . .
H10 H 0.161649 -0.089109 0.643899 0.027 Uiso 1 1 calc R U . . .
C12 C 0.1028(11) -0.2318(10) 0.4912(6) 0.028(3) Uani 1 1 d . . . . .
H12 H 0.069769 -0.320172 0.467208 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1445(9) -0.1093(11) 0.4559(5) 0.024(2) Uani 1 1 d . . . . .
C6 C 0.3937(10) 0.6052(11) 0.7053(5) 0.028(2) Uani 1 1 d . . . . .
H6 H 0.309697 0.595377 0.712519 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6482(9) 0.6277(11) 0.6873(5) 0.023(2) Uani 1 1 d . . . . .
C15 C 0.1311(11) -0.1127(13) 0.3788(6) 0.040(3) Uani 1 1 d . . . . .
H15A H 0.155588 -0.212972 0.364843 0.060 Uiso 1 1 calc R U . . .
H15B H 0.186237 -0.035293 0.365095 0.060 Uiso 1 1 calc R U . . .
H15C H 0.043037 -0.091910 0.357477 0.060 Uiso 1 1 calc R U . . .
C11 C 0.1093(9) -0.2248(11) 0.5609(6) 0.026(3) Uani 1 1 d . . . . .
C16 C 0.0644(10) -0.3613(11) 0.5979(6) 0.033(3) Uani 1 1 d . . . . .
H16A H 0.122231 -0.446887 0.597400 0.050 Uiso 1 1 calc R U . . .
H16B H -0.021104 -0.390616 0.575305 0.050 Uiso 1 1 calc R U . . .
H16C H 0.063605 -0.332890 0.644528 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4018(10) 0.8753(11) 0.7543(5) 0.032(3) Uani 1 1 d . . . . .
H8A H 0.396052 0.964337 0.724973 0.047 Uiso 1 1 calc R U . . .
H8B H 0.454467 0.899443 0.798155 0.047 Uiso 1 1 calc R U . . .
H8C H 0.316856 0.846430 0.760241 0.047 Uiso 1 1 calc R U . . .
C14 C 0.1924(9) 0.0251(10) 0.4930(5) 0.025(2) Uani 1 1 d . . . . .
H14 H 0.218079 0.110371 0.470403 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5877(11) 0.7529(10) 0.7132(5) 0.021(2) Uani 1 1 d . . . . .
H4 H 0.633235 0.844562 0.724427 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7879(10) 0.6422(14) 0.6801(6) 0.041(3) Uani 1 1 d . . . . .
H7A H 0.842932 0.637655 0.724693 0.061 Uiso 1 1 calc R U . . .
H7B H 0.800263 0.739342 0.658794 0.061 Uiso 1 1 calc R U . . .
H7C H 0.809057 0.558883 0.652323 0.061 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
Tl1 S2 3.114(3) . ?
Tl1 S1 3.158(3) . ?
S2 P1 1.967(4) . ?
S1 P1 1.966(4) . ?
P1 O2 1.613(7) . ?
P1 O1 1.618(7) . ?
O2 C9 1.415(11) . ?
O1 C1 1.396(11) . ?
C9 C10 1.379(13) . ?
C9 C14 1.374(13) . ?
C5 C6 1.390(12) . ?
C5 C8 1.513(12) . ?
C5 C4 1.379(14) . ?
C1 C2 1.371(13) . ?
C1 C6 1.390(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(12) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(13) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(14) . ?
C12 C11 1.376(17) . ?
C13 C15 1.512(14) . ?
C13 C14 1.414(13) . ?
C6 H6 0.9300 . ?
C3 C4 1.404(13) . ?
C3 C7 1.515(13) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C11 C16 1.514(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C14 H14 0.9300 . ?
C4 H4 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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
S2 Tl1 S1 64.89(7) . . ?
P1 S2 Tl1 89.33(12) . . ?
P1 S1 Tl1 88.08(12) . . ?
S1 P1 S2 117.65(18) . . ?
O2 P1 S2 110.7(3) . . ?
O2 P1 S1 111.9(3) . . ?
O2 P1 O1 92.0(4) . . ?
O1 P1 S2 110.8(3) . . ?
O1 P1 S1 110.8(3) . . ?
C9 O2 P1 121.7(6) . . ?
C1 O1 P1 122.5(6) . . ?
C10 C9 O2 117.9(9) . . ?
C14 C9 O2 120.6(8) . . ?
C14 C9 C10 121.3(9) . . ?
C6 C5 C8 120.6(9) . . ?
C4 C5 C6 119.5(8) . . ?
C4 C5 C8 119.8(8) . . ?
C2 C1 O1 123.6(9) . . ?
C2 C1 C6 119.9(9) . . ?
C6 C1 O1 116.3(9) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.8(9) . . ?
C3 C2 H2 119.1 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(10) . . ?
C11 C10 H10 120.1 . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(9) . . ?
C12 C13 C15 121.4(9) . . ?
C12 C13 C14 118.7(9) . . ?
C14 C13 C15 119.8(9) . . ?
C5 C6 C1 119.5(10) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C2 C3 C4 118.2(9) . . ?
C2 C3 C7 122.3(9) . . ?
C4 C3 C7 119.5(9) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C11 C16 120.3(10) . . ?
C12 C11 C10 119.9(10) . . ?
C12 C11 C16 119.8(9) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C14 C13 119.1(9) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C5 C4 C3 121.0(8) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_olex2_date_sample_data_collection 2022-11-02
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 4.091
_oxdiff_exptl_absorpt_empirical_full_min 0.217
