# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_4eins
_database_code_depnum_ccdc_archive 'CCDC 2109341'
loop_
_audit_author_name
_audit_author_address
'Puneet Sood'
;IIT Mandi
India
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_audit_creation_date             2021-05-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C16 H18 O2 P S2 Tl'
_chemical_formula_sum            'C16 H18 O2 P S2 Tl'
_chemical_formula_weight         541.809
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Tl -2.66624 9.71913 27.54460 19.15840 15.53800 5.52593 0.65515 8.70751 1.96347
45.81490 13.1745996475
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.9662(3)
_cell_length_b                   11.3253(4)
_cell_length_c                   14.7907(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.286(3)
_cell_angle_gamma                90
_cell_volume                     1807.42(10)
_cell_formula_units_Z            4
_exptl_absorpt_coefficient_mu    9.262
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_F_000             1025.171
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.9917
_diffrn_reflns_Laue_measured_fraction_max 0.8626
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5950
_diffrn_reflns_point_group_measured_fraction_full 0.9917
_diffrn_reflns_point_group_measured_fraction_max 0.8626
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.89
_diffrn_measured_fraction_theta_full 0.9917
_diffrn_measured_fraction_theta_max 0.8626
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3154
_reflns_number_total             3894
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.6416
_refine_diff_density_min         -1.2824
_refine_diff_density_rms         0.2711
_refine_ls_d_res_high            0.7483
_refine_ls_d_res_low             10.7900
_refine_ls_goodness_of_fit_ref   1.0033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.0033
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1233
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17a,H17b), C19(H19a,H19b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C13(H13), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C20(H20a,H20b,H20c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Tl1 Tl 0.59611(3) 0.52692(3) 0.625069(18) 0.03169(13) Uani 1.000000 .
S21 S 0.53349(17) 0.72163(16) 0.48032(12) 0.0285(4) Uani 1.000000 .
S22 S 0.69730(19) 0.49020(16) 0.43929(14) 0.0300(4) Uani 1.000000 .
P9 P 0.67417(17) 0.66232(16) 0.42706(12) 0.0244(4) Uani 1.000000 .
O8 O 0.6661(4) 0.7055(5) 0.3221(3) 0.0315(12) Uani 1.000000 .
O10 O 0.8013(5) 0.7322(5) 0.4619(3) 0.0312(11) Uani 1.000000 .
C2 C 0.5701(7) 0.6671(6) 0.2547(4) 0.0280(16) Uani 1.000000 .
C3 C 0.4617(8) 0.7329(6) 0.2347(5) 0.0330(17) Uani 1.000000 .
H3 H 0.4525(8) 0.8015(6) 0.2673(5) 0.040(2) Uiso 1.000000 R
C4 C 0.3682(8) 0.6951(7) 0.1659(5) 0.0382(19) Uani 1.000000 .
H4 H 0.2957(8) 0.7390(7) 0.1516(5) 0.046(2) Uiso 1.000000 R
C5 C 0.3812(8) 0.5905(7) 0.1171(5) 0.0355(19) Uani 1.000000 .
C6 C 0.4894(9) 0.5290(6) 0.1390(5) 0.038(2) Uani 1.000000 .
H6 H 0.4989(9) 0.4596(6) 0.1073(5) 0.046(3) Uiso 1.000000 R
C7 C 0.5849(7) 0.5659(6) 0.2065(5) 0.0290(16) Uani 1.000000 .
H7 H 0.6584(7) 0.5231(6) 0.2193(5) 0.0348(19) Uiso 1.000000 R
C11 C 0.8648(7) 0.7189(7) 0.5526(5) 0.0295(16) Uani 1.000000 .
C12 C 0.8272(7) 0.7791(8) 0.6238(5) 0.0368(19) Uani 1.000000 .
H12 H 0.7570(7) 0.8266(8) 0.6129(5) 0.044(2) Uiso 1.000000 R
C13 C 0.8951(7) 0.7680(9) 0.7118(6) 0.043(2) Uani 1.000000 .
H13 H 0.8699(7) 0.8086(9) 0.7599(6) 0.051(2) Uiso 1.000000 R
C14 C 1.0005(7) 0.6971(7) 0.7297(6) 0.0366(18) Uani 1.000000 .
C15 C 1.0355(7) 0.6370(7) 0.6566(6) 0.041(2) Uani 1.000000 .
H15 H 1.1049(7) 0.5884(7) 0.6675(6) 0.049(2) Uiso 1.000000 R
C16 C 0.9697(7) 0.6476(8) 0.5678(6) 0.0392(19) Uani 1.000000 .
H16 H 0.9952(7) 0.6078(8) 0.5194(6) 0.047(2) Uiso 1.000000 R
C17 C 1.0737(8) 0.6897(9) 0.8277(6) 0.055(3) Uani 1.000000 .
H17a H 1.0166(8) 0.6812(9) 0.8703(6) 0.066(3) Uiso 1.000000 R
H17b H 1.1266(8) 0.6205(9) 0.8334(6) 0.066(3) Uiso 1.000000 R
C18 C 1.1527(9) 0.7991(10) 0.8524(6) 0.058(3) Uani 1.000000 .
H18a H 1.214(4) 0.804(3) 0.814(3) 0.088(4) Uiso 1.000000 GR
H18b H 1.1010(13) 0.8681(11) 0.844(4) 0.088(4) Uiso 1.000000 GR
H18c H 1.193(5) 0.794(3) 0.9155(15) 0.088(4) Uiso 1.000000 GR
C19 C 0.2788(11) 0.5459(8) 0.0448(7) 0.059(3) Uani 1.000000 .
H19a H 0.2585(11) 0.6053(8) -0.0027(7) 0.070(4) Uiso 1.000000 R
H19b H 0.3065(11) 0.4756(8) 0.0169(7) 0.070(4) Uiso 1.000000 R
C20 C 0.1634(11) 0.5166(11) 0.0845(11) 0.087(5) Uani 1.000000 .
H20a H 0.101(3) 0.485(8) 0.0369(18) 0.131(7) Uiso 1.000000 GR
H20b H 0.184(2) 0.459(6) 0.133(4) 0.131(7) Uiso 1.000000 GR
H20c H 0.133(5) 0.5870(19) 0.109(6) 0.131(7) Uiso 1.000000 GR


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 S21 3.0648(18) . ?
Tl1 S22 3.169(2) . ?
S21 P9 1.971(3) . ?
S22 P9 1.970(3) . ?
P9 O8 1.615(5) . ?
P9 O10 1.605(5) . ?
O8 C2 1.384(8) . ?
O10 C11 1.405(9) . ?
C2 C3 1.389(11) . ?
C2 C7 1.375(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.407(11) . ?
C5 C6 1.364(12) . ?
C5 C19 1.493(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(11) . ?
C7 H7 0.9300 . ?
C11 C12 1.378(10) . ?
C11 C16 1.391(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(11) . ?
C14 C15 1.388(12) . ?
C14 C17 1.529(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(11) . ?
C16 H16 0.9300 . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C17 C18 1.519(13) . ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18c 0.9600 . ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?
C19 C20 1.524(18) . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 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
S22 Tl1 S21 63.78(5) . . ?
P9 S21 Tl1 86.58(8) . . ?
P9 S22 Tl1 83.71(8) . . ?
S22 P9 S21 113.43(12) . . ?
O8 P9 S21 111.6(2) . . ?
O8 P9 S22 111.8(2) . . ?
O10 P9 S21 113.6(2) . . ?
O10 P9 S22 111.6(2) . . ?
O10 P9 O8 93.2(3) . . ?
C2 O8 P9 120.1(4) . . ?
C11 O10 P9 120.5(4) . . ?
C3 C2 O8 119.8(6) . . ?
C7 C2 O8 119.3(7) . . ?
C7 C2 C3 120.8(7) . . ?
H3 C3 C2 120.4(4) . . ?
C4 C3 C2 119.1(7) . . ?
C4 C3 H3 120.4(5) . . ?
H4 C4 C3 119.7(5) . . ?
C5 C4 C3 120.6(8) . . ?
C5 C4 H4 119.7(5) . . ?
C6 C5 C4 118.2(7) . . ?
C19 C5 C4 121.3(8) . . ?
C19 C5 C6 120.5(8) . . ?
H6 C6 C5 118.9(5) . . ?
C7 C6 C5 122.2(7) . . ?
C7 C6 H6 118.9(5) . . ?
C6 C7 C2 119.0(7) . . ?
H7 C7 C2 120.5(5) . . ?
H7 C7 C6 120.5(5) . . ?
C12 C11 O10 120.8(7) . . ?
C16 C11 O10 118.2(7) . . ?
C16 C11 C12 121.0(7) . . ?
H12 C12 C11 120.4(4) . . ?
C13 C12 C11 119.3(7) . . ?
C13 C12 H12 120.4(5) . . ?
H13 C13 C12 119.4(5) . . ?
C14 C13 C12 121.3(8) . . ?
C14 C13 H13 119.4(5) . . ?
C15 C14 C13 118.0(7) . . ?
C17 C14 C13 119.3(8) . . ?
C17 C14 C15 122.7(7) . . ?
H15 C15 C14 119.1(5) . . ?
C16 C15 C14 121.7(7) . . ?
C16 C15 H15 119.1(5) . . ?
C15 C16 C11 118.6(7) . . ?
H16 C16 C11 120.7(5) . . ?
H16 C16 C15 120.7(5) . . ?
H17a C17 C14 109.4(5) . . ?
H17b C17 C14 109.4(5) . . ?
H17b C17 H17a 108.0 . . ?
C18 C17 C14 111.4(8) . . ?
C18 C17 H17a 109.4(6) . . ?
C18 C17 H17b 109.4(6) . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 C5 109.3(5) . . ?
H19b C19 C5 109.3(6) . . ?
H19b C19 H19a 107.959071600(17) . . ?
C20 C19 C5 111.6(9) . . ?
C20 C19 H19a 109.3(7) . . ?
C20 C19 H19b 109.3(6) . . ?
H20a C20 C19 109.5 . . ?
H20b C20 C19 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C19 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?

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
S21 P9 O8 C2 -65.1(4) . . . . ?
S21 P9 O10 C11 70.9(4) . . . . ?
S22 P9 O8 C2 63.2(4) . . . . ?
S22 P9 O10 C11 -58.8(4) . . . . ?
P9 O8 C2 C3 91.2(6) . . . . ?
P9 O8 C2 C7 -90.7(5) . . . . ?
P9 O10 C11 C12 -79.8(6) . . . . ?
P9 O10 C11 C16 103.1(6) . . . . ?
O8 C2 C3 C4 178.5(7) . . . . ?
O8 C2 C7 C6 -179.5(6) . . . . ?
O10 C11 C12 C13 -177.2(7) . . . . ?
O10 C11 C16 C15 177.9(7) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C2 C7 C6 C5 1.2(8) . . . . ?
C3 C4 C5 C6 -0.9(9) . . . . ?
C3 C4 C5 C19 177.7(8) . . . . ?
C4 C5 C6 C7 -0.1(8) . . . . ?
C4 C5 C19 C20 -62.0(9) . . . . ?
C11 C12 C13 C14 -0.1(10) . . . . ?
C11 C16 C15 C14 -1.1(10) . . . . ?
C12 C13 C14 C15 -0.3(10) . . . . ?
C12 C13 C14 C17 178.8(8) . . . . ?
C13 C14 C15 C16 0.9(9) . . . . ?
C13 C14 C17 C18 -76.9(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4iso_lt_mo
_database_code_depnum_ccdc_archive 'CCDC 2109342'
loop_
_audit_author_name
_audit_author_address
'Puneet Sood'
;IIT Mandi
India
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-02
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H22 O2 P S2 Tl'
_chemical_formula_sum            'C18 H22 O2 P S2 Tl'
_chemical_formula_weight         569.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H42 O4 P2 S4 Tl2'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.4373(8)
_cell_length_b                   9.6672(9)
_cell_length_c                   12.6725(19)
_cell_angle_alpha                107.092(11)
_cell_angle_beta                 95.785(10)
_cell_angle_gamma                90.443(8)
_cell_volume                     982.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2393
_cell_measurement_temperature    150.0(3)
_cell_measurement_theta_max      28.1060
_cell_measurement_theta_min      2.2170
_exptl_absorpt_coefficient_mu    8.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.927
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.064
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.1221
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5647
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.21
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 120.00   1.00    4.46    --   26.84 178.00  90.00   85
  2  ω     28.00 107.00   1.00    4.46    --   26.84  37.00 -60.00   79
  3  ω    -54.00  67.00   1.00    4.46    --   26.84 -77.00  60.00  121
  4  ω    -47.00  65.00   1.00    4.46    --   26.84 -57.00 150.00  112
;
_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      -0.0193326000
_diffrn_orient_matrix_UB_12      0.0131258000
_diffrn_orient_matrix_UB_13      0.0552004000
_diffrn_orient_matrix_UB_21      0.0784940000
_diffrn_orient_matrix_UB_22      -0.0168244000
_diffrn_orient_matrix_UB_23      0.0165883000
_diffrn_orient_matrix_UB_31      0.0247899000
_diffrn_orient_matrix_UB_32      0.0737984000
_diffrn_orient_matrix_UB_33      0.0121225000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3316
_reflns_number_total             4026
_reflns_odcompleteness_completeness 98.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         4.812
_refine_diff_density_min         -3.106
_refine_diff_density_rms         0.338
_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     221
_refine_ls_number_reflns         4026
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0893
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0897P)²+26.2224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2222
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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 Ternary CH refined with riding coordinates:
 C5(H5), C4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C9(H9), C15(H15), C17(H17), C20(H20), C22(H22), C26(H26), C30(H30)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C8(H8A,H8B,H8C), C1(H1A,H1B,H1C), C2AA(H2AA,H2AB,H2AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Tl2 Tl 0.22521(7) 0.36228(6) 0.41875(5) 0.0310(2) Uani 1 d . . .
S2 S 0.3631(5) 0.6173(4) 0.6033(3) 0.0254(8) Uani 1 d . . .
S4 S 0.0454(4) 0.6556(4) 0.4357(3) 0.0251(8) Uani 1 d . . .
P5 P 0.2413(4) 0.7428(4) 0.5316(3) 0.0187(7) Uani 1 d . . .
C2 C -0.296(2) 1.1741(18) 0.9482(15) 0.036(4) Uani 1 d . . .
H2A H -0.1907 1.2094 0.9821 0.053 Uiso 1 calc . . GR
H2B H -0.3697 1.1987 1.0032 0.053 Uiso 1 calc . . GR
H2C H -0.3269 1.2175 0.8906 0.053 Uiso 1 calc . . GR
O3 O 0.2062(12) 0.8980(11) 0.6194(10) 0.027(2) Uani 1 d . . .
C5 C 0.7302(19) 0.5809(18) 0.1142(14) 0.029(3) Uani 1 d . . .
H5 H 0.6690 0.5013 0.0584 0.035 Uiso 1 calc . . R
C8 C 0.762(2) 0.696(2) 0.0584(16) 0.040(4) Uani 1 d . . .
H8A H 0.8165 0.7789 0.1120 0.060 Uiso 1 calc . . GR
H8B H 0.6628 0.7248 0.0286 0.060 Uiso 1 calc . . GR
H8C H 0.8273 0.6580 -0.0006 0.060 Uiso 1 calc . . GR
O10 O 0.3547(13) 0.8201(11) 0.4678(10) 0.028(2) Uani 1 d . . .
C1 C 0.891(2) 0.520(2) 0.1464(15) 0.039(4) Uani 1 d . . .
H1A H 0.9370 0.4690 0.0803 0.059 Uiso 1 calc . . GR
H1B H 0.8738 0.4557 0.1892 0.059 Uiso 1 calc . . GR
H1C H 0.9626 0.5989 0.1897 0.059 Uiso 1 calc . . GR
C4 C -0.2969(18) 1.0138(18) 0.8998(13) 0.025(3) Uani 1 d . . .
H4 H -0.2737 0.9709 0.9604 0.030 Uiso 1 calc . . R
C0AA C -0.1632(17) 0.9756(16) 0.8226(13) 0.023(3) Uani 1 d . . .
C1AA C -0.0467(17) 0.9916(16) 0.6583(13) 0.023(3) Uani 1 d . . .
H1AA H -0.0528 1.0227 0.5952 0.028 Uiso 1 calc . . R
C9 C -0.1670(19) 1.0225(17) 0.7305(14) 0.027(3) Uani 1 d . . .
H9 H -0.2519 1.0767 0.7150 0.033 Uiso 1 calc . . R
C12 C 0.6312(16) 0.6335(16) 0.2093(12) 0.020(3) Uani 1 d . . .
C15 C 0.6904(18) 0.7491(18) 0.3013(15) 0.030(4) Uani 1 d . . .
H15 H 0.7922 0.7885 0.3040 0.036 Uiso 1 calc . . R
C17 C -0.0351(18) 0.8949(17) 0.8432(14) 0.028(3) Uani 1 d . . .
H17 H -0.0314 0.8597 0.9042 0.033 Uiso 1 calc . . R
C20 C 0.0892(16) 0.8643(16) 0.7750(13) 0.023(3) Uani 1 d . . .
H20 H 0.1753 0.8117 0.7911 0.028 Uiso 1 calc . . R
C22 C 0.4833(18) 0.5776(18) 0.2101(13) 0.027(3) Uani 1 d . . .
H22 H 0.4439 0.4986 0.1509 0.033 Uiso 1 calc . . R
C24 C 0.0799(17) 0.9144(16) 0.6837(13) 0.024(3) Uani 1 d . . .
C26 C 0.3869(17) 0.6332(17) 0.2961(14) 0.025(3) Uani 1 d . . .
H26 H 0.2858 0.5924 0.2932 0.030 Uiso 1 calc . . R
C30 C 0.5981(18) 0.8067(18) 0.3898(15) 0.029(3) Uani 1 d . . .
H30 H 0.6394 0.8824 0.4509 0.035 Uiso 1 calc . . R
C33 C 0.4450(16) 0.7494(16) 0.3850(13) 0.021(3) Uani 1 d . . .
C2AA C -0.461(2) 0.955(3) 0.8386(17) 0.053(6) Uani 1 d . . .
H2AA H -0.5399 0.9753 0.8903 0.080 Uiso 1 calc . . GR
H2AB H -0.4582 0.8517 0.8059 0.080 Uiso 1 calc . . GR
H2AC H -0.4885 0.9996 0.7814 0.080 Uiso 1 calc . . GR


_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
Tl2 S2 2.986(4) . ?
Tl2 S4 3.110(4) 2_566 ?
S2 P5 1.957(5) . ?
S4 Tl2 3.110(4) 2_566 ?
S4 P5 1.973(5) . ?
P5 O3 1.634(11) . ?
P5 O10 1.621(11) . ?
C2 C4 1.49(2) . ?
O3 C24 1.388(17) . ?
C5 C8 1.52(2) . ?
C5 C1 1.55(2) . ?
C5 C12 1.50(2) . ?
O10 C33 1.377(17) . ?
C4 C0AA 1.54(2) . ?
C4 C2AA 1.54(2) . ?
C0AA C9 1.37(2) . ?
C0AA C17 1.39(2) . ?
C1AA C9 1.41(2) . ?
C1AA C24 1.37(2) . ?
C12 C15 1.40(2) . ?
C12 C22 1.36(2) . ?
C15 C30 1.41(2) . ?
C17 C20 1.40(2) . ?
C20 C24 1.37(2) . ?
C22 C26 1.41(2) . ?
C26 C33 1.38(2) . ?
C30 C33 1.39(2) . ?

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 Tl2 S4 87.65(11) . 2_566 ?
P5 S2 Tl2 88.57(18) . . ?
P5 S4 Tl2 109.84(19) . 2_566 ?
S2 P5 S4 116.4(2) . . ?
O3 P5 S2 112.5(5) . . ?
O3 P5 S4 110.9(4) . . ?
O10 P5 S2 111.2(4) . . ?
O10 P5 S4 111.3(5) . . ?
O10 P5 O3 92.0(6) . . ?
C24 O3 P5 122.1(9) . . ?
C8 C5 C1 108.7(14) . . ?
C12 C5 C8 112.8(14) . . ?
C12 C5 C1 113.7(14) . . ?
C33 O10 P5 125.6(9) . . ?
C2 C4 C0AA 108.6(13) . . ?
C2 C4 C2AA 110.9(16) . . ?
C2AA C4 C0AA 112.1(13) . . ?
C9 C0AA C4 120.3(13) . . ?
C9 C0AA C17 117.4(14) . . ?
C17 C0AA C4 122.3(14) . . ?
C24 C1AA C9 118.2(14) . . ?
C0AA C9 C1AA 122.3(15) . . ?
C15 C12 C5 119.2(13) . . ?
C22 C12 C5 123.4(14) . . ?
C22 C12 C15 117.3(14) . . ?
C12 C15 C30 121.1(14) . . ?
C0AA C17 C20 122.2(14) . . ?
C24 C20 C17 118.1(13) . . ?
C12 C22 C26 123.2(15) . . ?
C1AA C24 O3 117.9(13) . . ?
C1AA C24 C20 121.8(13) . . ?
C20 C24 O3 120.1(13) . . ?
C33 C26 C22 118.9(14) . . ?
C33 C30 C15 119.5(16) . . ?
O10 C33 C26 123.2(13) . . ?
O10 C33 C30 116.7(14) . . ?
C26 C33 C30 119.9(14) . . ?

_olex2_date_sample_data_collection 2021-05-03
_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 1.940
_oxdiff_exptl_absorpt_empirical_full_min 0.674
