# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_smt101_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2145105'
loop_
_audit_author_name
_audit_author_address
'Poonam Sharma'
;IIT Delhi
India
;
_audit_update_record             
;
2022-06-14 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2021-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C32 H27 N O4 S2'
_chemical_formula_sum            'C32 H27 N O4 S2'
_chemical_formula_weight         553.67
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
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'
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'
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'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'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 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   15.0121(19)
_cell_length_b                   13.2954(19)
_cell_length_c                   15.133(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.157(3)
_cell_angle_gamma                90
_cell_volume                     2777.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4081
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.93

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.9554
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0320 after correction.
The Ratio of minimum to maximum transmission is 0.9057.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             1160.0
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.9844
_diffrn_reflns_Laue_measured_fraction_max 0.9794
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15153
_diffrn_reflns_point_group_measured_fraction_full 0.9844
_diffrn_reflns_point_group_measured_fraction_max 0.9794
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.12
_diffrn_ambient_temperature      299.0
_diffrn_measured_fraction_theta_full 0.9844
_diffrn_measured_fraction_theta_max 0.9794
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -20
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              -10
_reflns_number_gt                4542
_reflns_number_total             6883
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.9325
_refine_diff_density_min         -0.7958
_refine_diff_density_rms         0.0806
_refine_ls_d_res_high            0.7503
_refine_ls_d_res_low             9.6124
_refine_ls_goodness_of_fit_ref   1.0658
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    49
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0684
_refine_ls_restrained_S_all      1.0658
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+1.2154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1591
_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:
 C6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C20(H20), C32(H32), C12(H12), C16(H16), C22(H22), C26(H26),
 C31(H31), C8(H8), C30(H30), C23(H23), C29(H29), C11(H11), C17(H17), C25(H25),
 C9(H9), C19(H19), C18(H18), C24(H24)
2.c Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C13(H13a,H13b,H13c)
;
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
S1 S 0.53388(5) 0.62287(5) 0.84385(5) 0.0538(2) Uani 1.000000 .
S2 S 0.41500(6) 0.90006(7) 0.88822(6) 0.0698(3) Uani 1.000000 .
O2 O 0.28028(11) 0.75035(14) 0.57871(13) 0.0542(5) Uani 1.000000 .
O1 O 0.60660(12) 0.75655(16) 0.66438(14) 0.0630(5) Uani 1.000000 .
O3 O 0.49545(15) 0.59103(14) 0.74523(15) 0.0738(6) Uani 1.000000 .
N1 N 0.44003(13) 0.75416(15) 0.59870(13) 0.0403(4) Uani 1.000000 .
O4 O 0.47285(14) 0.61796(17) 0.89612(18) 0.0802(7) Uani 1.000000 .
C3 C 0.40740(16) 0.80382(17) 0.73016(16) 0.0394(5) Uani 1.000000 .
C27 C 0.42521(15) 0.72395(18) 0.50316(17) 0.0396(5) Uani 1.000000 .
C2 C 0.51664(16) 0.81072(17) 0.75886(17) 0.0404(5) Uani 1.000000 .
C14 C 0.35573(17) 0.83074(18) 0.78174(17) 0.0436(5) Uani 1.000000 .
C15 C 0.25231(17) 0.80511(18) 0.75242(17) 0.0427(5) Uani 1.000000 .
C4 C 0.36325(16) 0.76661(17) 0.63009(17) 0.0401(5) Uani 1.000000 .
C1 C 0.52956(16) 0.76916(19) 0.67084(17) 0.0436(5) Uani 1.000000 .
C6 C 0.57786(17) 0.74846(18) 0.84760(18) 0.0458(6) Uani 1.000000 .
H6a H 0.57818(17) 0.78169(18) 0.90479(18) 0.0550(7) Uiso 1.000000 R
H6b H 0.64414(17) 0.74597(18) 0.85227(18) 0.0550(7) Uiso 1.000000 R
C7 C 0.63939(18) 0.55215(19) 0.90498(18) 0.0473(6) Uani 1.000000 .
C21 C 0.33846(18) 0.8978(2) 0.95248(18) 0.0487(6) Uani 1.000000 .
C5 C 0.5565(2) 0.9191(2) 0.7714(2) 0.0572(7) Uani 1.000000 .
H5a H 0.6225(5) 0.9180(2) 0.7774(14) 0.0858(10) Uiso 1.000000 GR
H5b H 0.5183(9) 0.9585(4) 0.7164(6) 0.0858(10) Uiso 1.000000 GR
H5c H 0.5533(13) 0.9481(5) 0.8282(8) 0.0858(10) Uiso 1.000000 GR
C28 C 0.36098(18) 0.7772(2) 0.42708(19) 0.0548(7) Uani 1.000000 .
H28 H 0.32633(18) 0.8306(2) 0.43765(19) 0.0658(8) Uiso 1.000000 R
C20 C 0.18174(19) 0.8779(2) 0.7357(2) 0.0548(7) Uani 1.000000 .
H20 H 0.19885(19) 0.9455(2) 0.7441(2) 0.0658(8) Uiso 1.000000 R
C32 C 0.47595(19) 0.6447(2) 0.4880(2) 0.0541(7) Uani 1.000000 .
H32 H 0.51814(19) 0.6078(2) 0.5397(2) 0.0649(8) Uiso 1.000000 R
C12 C 0.6933(2) 0.5178(2) 0.8553(2) 0.0584(7) Uani 1.000000 .
H12 H 0.6735(2) 0.5308(2) 0.7900(2) 0.0701(8) Uiso 1.000000 R
C16 C 0.22550(19) 0.7049(2) 0.7422(2) 0.0550(7) Uani 1.000000 .
H16 H 0.27256(19) 0.6552(2) 0.7552(2) 0.0660(8) Uiso 1.000000 R
C22 C 0.2990(2) 0.9876(2) 0.9646(2) 0.0631(7) Uani 1.000000 .
H22 H 0.3082(2) 1.0456(2) 0.9349(2) 0.0757(9) Uiso 1.000000 R
C26 C 0.3236(2) 0.8123(2) 0.9958(2) 0.0678(8) Uani 1.000000 .
H26 H 0.3490(2) 0.7512(2) 0.9871(2) 0.0814(10) Uiso 1.000000 R
C31 C 0.4639(2) 0.6202(2) 0.3953(2) 0.0670(8) Uani 1.000000 .
H31 H 0.4989(2) 0.5673(2) 0.3844(2) 0.0804(10) Uiso 1.000000 R
C10 C 0.8079(2) 0.4449(2) 1.0004(2) 0.0614(7) Uani 1.000000 .
C8 C 0.6683(2) 0.5327(2) 1.0010(2) 0.0679(8) Uani 1.000000 .
H8 H 0.6314(2) 0.5551(2) 1.0342(2) 0.0815(10) Uiso 1.000000 R
C30 C 0.4004(2) 0.6739(3) 0.3193(2) 0.0703(9) Uani 1.000000 .
H30 H 0.3928(2) 0.6577(3) 0.2570(2) 0.0843(10) Uiso 1.000000 R
C23 C 0.2459(2) 0.9913(3) 1.0206(2) 0.0794(10) Uani 1.000000 .
H23 H 0.2190(2) 1.0518(3) 1.0287(2) 0.0953(12) Uiso 1.000000 R
C29 C 0.3483(2) 0.7508(3) 0.3347(2) 0.0703(9) Uani 1.000000 .
H29 H 0.3041(2) 0.7857(3) 0.2828(2) 0.0844(10) Uiso 1.000000 R
C11 C 0.7767(2) 0.4640(2) 0.9040(2) 0.0666(8) Uani 1.000000 .
H11 H 0.8127(2) 0.4400(2) 0.8706(2) 0.0799(10) Uiso 1.000000 R
C17 C 0.1298(2) 0.6784(2) 0.7130(2) 0.0669(8) Uani 1.000000 .
H17 H 0.1123(2) 0.6108(2) 0.7056(2) 0.0802(10) Uiso 1.000000 R
C25 C 0.2711(3) 0.8177(3) 1.0520(2) 0.0888(12) Uani 1.000000 .
H25 H 0.2614(3) 0.7602(3) 1.0820(2) 0.1066(14) Uiso 1.000000 R
C9 C 0.7530(2) 0.4793(3) 1.0483(2) 0.0762(9) Uani 1.000000 .
H9 H 0.7732(2) 0.4666(3) 1.1137(2) 0.0914(11) Uiso 1.000000 R
C19 C 0.0864(2) 0.8501(3) 0.7066(2) 0.0741(9) Uani 1.000000 .
H19 H 0.0390(2) 0.8993(3) 0.6947(2) 0.0890(11) Uiso 1.000000 R
C18 C 0.0602(2) 0.7508(3) 0.6947(2) 0.0763(10) Uani 1.000000 .
H18 H -0.0046(2) 0.7326(3) 0.6743(2) 0.0916(11) Uiso 1.000000 R
C24 C 0.2330(2) 0.9073(4) 1.0639(3) 0.0900(12) Uani 1.000000 .
H24 H 0.1977(2) 0.9104(4) 1.1024(3) 0.1080(15) Uiso 1.000000 R
C13 C 0.9009(3) 0.3878(3) 1.0524(3) 0.1014(13) Uani 1.000000 .
H13a H 0.9542(4) 0.4341(4) 1.0749(19) 0.152(2) Uiso 1.000000 GR
H13b H 0.8969(9) 0.3525(18) 1.1061(13) 0.152(2) Uiso 1.000000 GR
H13c H 0.9107(12) 0.3404(16) 1.0092(7) 0.152(2) 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
S1 O3 1.436(2) . ?
S1 O4 1.428(2) . ?
S1 C6 1.788(2) . ?
S1 C7 1.760(3) . ?
S2 C14 1.764(2) . ?
S2 C21 1.774(3) . ?
O2 C4 1.200(3) . ?
O1 C1 1.210(3) . ?
N1 C27 1.431(3) . ?
N1 C4 1.419(3) . ?
N1 C1 1.372(3) . ?
C3 C2 1.525(3) . ?
C3 C14 1.347(3) . ?
C3 C4 1.479(3) . ?
C27 C28 1.372(3) . ?
C27 C32 1.371(3) . ?
C2 C1 1.523(3) . ?
C2 C6 1.537(3) . ?
C2 C5 1.542(3) . ?
C14 C15 1.477(3) . ?
C15 C20 1.382(3) . ?
C15 C16 1.383(4) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C7 C12 1.380(4) . ?
C7 C8 1.368(4) . ?
C21 C22 1.376(4) . ?
C21 C26 1.374(4) . ?
C5 H5a 0.9600 . ?
C5 H5b 0.9600 . ?
C5 H5c 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.380(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.373(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.381(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.378(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.369(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.371(4) . ?
C10 C11 1.369(4) . ?
C10 C9 1.372(4) . ?
C10 C13 1.510(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.361(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.347(5) . ?
C29 H29 0.9300 . ?
C11 H11 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.366(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.364(6) . ?
C9 H9 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.369(5) . ?
C18 H18 0.9300 . ?
C24 H24 0.9300 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 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
O4 S1 O3 118.63(14) . . ?
C6 S1 O3 107.50(12) . . ?
C6 S1 O4 109.53(13) . . ?
C7 S1 O3 107.43(13) . . ?
C7 S1 O4 108.99(12) . . ?
C7 S1 C6 103.74(11) . . ?
C21 S2 C14 106.82(11) . . ?
C4 N1 C27 123.16(18) . . ?
C1 N1 C27 123.98(18) . . ?
C1 N1 C4 112.78(19) . . ?
C14 C3 C2 128.2(2) . . ?
C4 C3 C2 108.09(18) . . ?
C4 C3 C14 123.6(2) . . ?
C28 C27 N1 118.8(2) . . ?
C32 C27 N1 120.6(2) . . ?
C32 C27 C28 120.6(2) . . ?
C1 C2 C3 102.80(18) . . ?
C6 C2 C3 115.02(19) . . ?
C6 C2 C1 109.31(19) . . ?
C5 C2 C3 114.36(19) . . ?
C5 C2 C1 105.66(19) . . ?
C5 C2 C6 109.0(2) . . ?
C3 C14 S2 118.01(18) . . ?
C15 C14 S2 119.22(17) . . ?
C15 C14 C3 122.8(2) . . ?
C20 C15 C14 122.2(2) . . ?
C16 C15 C14 118.8(2) . . ?
C16 C15 C20 119.0(2) . . ?
N1 C4 O2 122.3(2) . . ?
C3 C4 O2 131.0(2) . . ?
C3 C4 N1 106.61(18) . . ?
N1 C1 O1 125.7(2) . . ?
C2 C1 O1 125.1(2) . . ?
C2 C1 N1 109.06(18) . . ?
C2 C6 S1 112.87(16) . . ?
H6a C6 S1 109.01(8) . . ?
H6a C6 C2 109.01(13) . . ?
H6b C6 S1 109.01(8) . . ?
H6b C6 C2 109.01(12) . . ?
H6b C6 H6a 107.8 . . ?
C12 C7 S1 119.3(2) . . ?
C8 C7 S1 120.2(2) . . ?
C8 C7 C12 120.4(2) . . ?
C22 C21 S2 117.7(2) . . ?
C26 C21 S2 122.5(2) . . ?
C26 C21 C22 119.6(3) . . ?
H5a C5 C2 109.5 . . ?
H5b C5 C2 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 C2 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H28 C28 C27 120.34(15) . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.34(18) . . ?
H20 C20 C15 120.07(16) . . ?
C19 C20 C15 119.9(3) . . ?
C19 C20 H20 120.07(18) . . ?
H32 C32 C27 120.27(15) . . ?
C31 C32 C27 119.5(3) . . ?
C31 C32 H32 120.27(18) . . ?
H12 C12 C7 120.49(16) . . ?
C11 C12 C7 119.0(3) . . ?
C11 C12 H12 120.49(17) . . ?
H16 C16 C15 119.83(14) . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.83(18) . . ?
H22 C22 C21 120.06(17) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1(2) . . ?
H26 C26 C21 120.19(17) . . ?
C25 C26 C21 119.6(3) . . ?
C25 C26 H26 120.2(2) . . ?
H31 C31 C32 120.03(18) . . ?
C30 C31 C32 119.9(3) . . ?
C30 C31 H31 120.03(18) . . ?
C9 C10 C11 118.4(3) . . ?
C13 C10 C11 120.5(3) . . ?
C13 C10 C9 121.1(3) . . ?
H8 C8 C7 120.37(16) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.37(18) . . ?
H30 C30 C31 119.87(18) . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.87(19) . . ?
H23 C23 C22 120.0(2) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0(2) . . ?
C30 C29 C28 120.4(3) . . ?
H29 C29 C28 119.82(18) . . ?
H29 C29 C30 119.82(18) . . ?
C10 C11 C12 121.6(3) . . ?
H11 C11 C12 119.21(17) . . ?
H11 C11 C10 119.21(17) . . ?
H17 C17 C16 119.85(18) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.85(19) . . ?
H25 C25 C26 119.9(2) . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 119.9(2) . . ?
C8 C9 C10 121.2(3) . . ?
H9 C9 C10 119.39(18) . . ?
H9 C9 C8 119.39(18) . . ?
H19 C19 C20 119.64(18) . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.64(18) . . ?
C19 C18 C17 119.7(3) . . ?
H18 C18 C17 120.14(19) . . ?
H18 C18 C19 120.14(18) . . ?
C25 C24 C23 120.7(3) . . ?
H24 C24 C23 119.6(2) . . ?
H24 C24 C25 119.6(2) . . ?
H13a C13 C10 109.5 . . ?
H13b C13 C10 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C10 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?


_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_mo_SMP27_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2183667'
loop_
_audit_author_name
_audit_author_address
'Poonam Sharma'
;IIT Delhi
India
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H26 Cl N O4 S Se'
_chemical_formula_sum            'C32 H26 Cl N O4 S Se'
_chemical_formula_weight         635.01

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.8375(5)
_cell_length_b                   15.8427(9)
_cell_length_c                   22.6838(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.443(3)
_cell_angle_gamma                90
_cell_volume                     2778.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.71

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.563
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56122
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6906
_reflns_number_gt                5735
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+1.7898P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6906
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0785
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.17392(2) 0.42616(2) 0.62587(2) 0.02297(6) Uani 1 1 d . . . . .
Cl1 Cl 1.27118(6) 0.46757(3) 0.99704(2) 0.02578(11) Uani 1 1 d . . . . .
S1 S 0.28310(6) 0.28768(3) 0.79138(2) 0.01596(10) Uani 1 1 d . . . . .
O1 O 0.46626(17) 0.48554(9) 0.87232(6) 0.0241(3) Uani 1 1 d . . . . .
O2 O 0.77707(16) 0.41073(8) 0.72722(6) 0.0196(3) Uani 1 1 d . . . . .
O3 O 0.31709(18) 0.25141(8) 0.73621(6) 0.0232(3) Uani 1 1 d . . . . .
O4 O 0.41980(17) 0.28531(9) 0.84228(6) 0.0231(3) Uani 1 1 d . . . . .
N1 N 0.65416(19) 0.44815(10) 0.80876(7) 0.0158(3) Uani 1 1 d . . . . .
C1 C 0.8091(2) 0.45166(12) 0.85212(8) 0.0159(4) Uani 1 1 d . . . . .
C2 C 0.9048(2) 0.52546(12) 0.85954(9) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.871648 0.572648 0.834429 0.024 Uiso 1 1 calc R U . . .
C3 C 1.0493(2) 0.53021(12) 0.90377(9) 0.0217(4) Uani 1 1 d . . . . .
H3 H 1.116180 0.580465 0.909162 0.026 Uiso 1 1 calc R U . . .
C4 C 1.0948(2) 0.46090(12) 0.93990(8) 0.0185(4) Uani 1 1 d . . . . .
C5 C 1.0010(3) 0.38658(12) 0.93224(9) 0.0216(4) Uani 1 1 d . . . . .
H5 H 1.034954 0.339215 0.957095 0.026 Uiso 1 1 calc R U . . .
C6 C 0.8565(2) 0.38213(12) 0.88774(9) 0.0199(4) Uani 1 1 d . . . . .
H6 H 0.790813 0.331559 0.881861 0.024 Uiso 1 1 calc R U . . .
C7 C 0.4925(2) 0.46449(11) 0.82366(8) 0.0166(4) Uani 1 1 d . . . . .
C8 C 0.3572(2) 0.45578(11) 0.76709(8) 0.0141(3) Uani 1 1 d . . . . .
C9 C 0.4635(2) 0.42793(11) 0.72006(8) 0.0140(3) Uani 1 1 d . . . . .
C10 C 0.6489(2) 0.42588(11) 0.74856(8) 0.0144(3) Uani 1 1 d . . . . .
C11 C 0.2143(2) 0.39444(11) 0.77955(8) 0.0158(4) Uani 1 1 d . . . . .
H11A H 0.118048 0.396344 0.745329 0.019 Uiso 1 1 calc R U . . .
H11B H 0.168722 0.414338 0.815317 0.019 Uiso 1 1 calc R U . . .
C12 C 0.0981(2) 0.23718(11) 0.80972(8) 0.0161(4) Uani 1 1 d . . . . .
C13 C 0.1055(2) 0.19971(11) 0.86517(9) 0.0189(4) Uani 1 1 d . . . . .
H13 H 0.206496 0.204649 0.894502 0.023 Uiso 1 1 calc R U . . .
C14 C -0.0370(3) 0.15474(12) 0.87733(9) 0.0218(4) Uani 1 1 d . . . . .
H14 H -0.032553 0.128907 0.915344 0.026 Uiso 1 1 calc R U . . .
C15 C -0.1858(2) 0.14681(11) 0.83497(9) 0.0206(4) Uani 1 1 d . . . . .
C16 C -0.1915(3) 0.18785(12) 0.78018(9) 0.0221(4) Uani 1 1 d . . . . .
H16 H -0.293966 0.184924 0.751346 0.026 Uiso 1 1 calc R U . . .
C17 C -0.0509(2) 0.23269(12) 0.76706(9) 0.0199(4) Uani 1 1 d . . . . .
H17 H -0.056016 0.259963 0.729510 0.024 Uiso 1 1 calc R U . . .
C18 C 0.2763(2) 0.54410(11) 0.75480(9) 0.0204(4) Uani 1 1 d . . . . .
H18A H 0.184646 0.541500 0.719810 0.031 Uiso 1 1 calc R U . . .
H18B H 0.365568 0.584048 0.747149 0.031 Uiso 1 1 calc R U . . .
H18C H 0.227188 0.562842 0.789637 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4108(2) 0.40920(11) 0.66233(8) 0.0161(4) Uani 1 1 d . . . . .
C20 C 0.5216(2) 0.37341(11) 0.62134(8) 0.0162(4) Uani 1 1 d . . . . .
C21 C 0.5697(2) 0.28869(12) 0.62614(9) 0.0212(4) Uani 1 1 d . . . . .
H21 H 0.537991 0.254891 0.657201 0.025 Uiso 1 1 calc R U . . .
C22 C 0.6640(3) 0.25371(13) 0.58548(10) 0.0255(4) Uani 1 1 d . . . . .
H22 H 0.695191 0.195731 0.588366 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7128(2) 0.30323(13) 0.54070(9) 0.0242(4) Uani 1 1 d . . . . .
H23 H 0.778014 0.279206 0.513130 0.029 Uiso 1 1 calc R U . . .
C24 C 0.6667(3) 0.38740(13) 0.53606(9) 0.0242(4) Uani 1 1 d . . . . .
H24 H 0.702111 0.421499 0.505791 0.029 Uiso 1 1 calc R U . . .
C25 C 0.5687(3) 0.42214(12) 0.57571(9) 0.0219(4) Uani 1 1 d . . . . .
H25 H 0.533636 0.479531 0.571593 0.026 Uiso 1 1 calc R U . . .
C26 C -0.3376(3) 0.09473(13) 0.84688(11) 0.0270(5) Uani 1 1 d . . . . .
H26A H -0.443940 0.128070 0.837434 0.040 Uiso 1 1 calc R U . . .
H26B H -0.320327 0.078301 0.889095 0.040 Uiso 1 1 calc R U . . .
H26C H -0.347326 0.043975 0.821855 0.040 Uiso 1 1 calc R U . . .
C27 C 0.1487(2) 0.33108(12) 0.57265(9) 0.0202(4) Uani 1 1 d . . . . .
C28 C 0.1267(2) 0.25089(13) 0.59486(9) 0.0228(4) Uani 1 1 d . . . . .
H28 H 0.131428 0.242546 0.636567 0.027 Uiso 1 1 calc R U . . .
C29 C 0.0978(2) 0.18285(13) 0.55586(9) 0.0234(4) Uani 1 1 d . . . . .
H29 H 0.082720 0.127888 0.570947 0.028 Uiso 1 1 calc R U . . .
C30 C 0.0908(3) 0.19494(13) 0.49507(10) 0.0249(4) Uani 1 1 d . . . . .
H30 H 0.070406 0.148355 0.468474 0.030 Uiso 1 1 calc R U . . .
C31 C 0.1137(3) 0.27501(13) 0.47302(9) 0.0266(4) Uani 1 1 d . . . . .
H31 H 0.109183 0.283177 0.431303 0.032 Uiso 1 1 calc R U . . .
C32 C 0.1434(3) 0.34380(13) 0.51195(9) 0.0242(4) Uani 1 1 d . . . . .
H32 H 0.159778 0.398677 0.496946 0.029 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
Se1 C27 1.9202(19) . ?
Se1 C19 1.9231(18) . ?
Cl1 C4 1.7362(19) . ?
S1 O3 1.4409(14) . ?
S1 O4 1.4411(14) . ?
S1 C12 1.7648(19) . ?
S1 C11 1.7823(18) . ?
O1 C7 1.203(2) . ?
O2 C10 1.209(2) . ?
N1 C7 1.388(2) . ?
N1 C10 1.404(2) . ?
N1 C1 1.433(2) . ?
C1 C6 1.380(3) . ?
C1 C2 1.384(3) . ?
C2 C3 1.386(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.384(3) . ?
C5 C6 1.390(3) . ?
C7 C8 1.531(3) . ?
C8 C9 1.523(2) . ?
C8 C18 1.543(2) . ?
C8 C11 1.544(2) . ?
C9 C19 1.340(3) . ?
C9 C10 1.491(2) . ?
C12 C13 1.383(3) . ?
C12 C17 1.390(3) . ?
C13 C14 1.390(3) . ?
C14 C15 1.390(3) . ?
C15 C16 1.397(3) . ?
C15 C26 1.509(3) . ?
C16 C17 1.384(3) . ?
C19 C20 1.485(2) . ?
C20 C25 1.389(3) . ?
C20 C21 1.394(3) . ?
C21 C22 1.388(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.381(3) . ?
C24 C25 1.389(3) . ?
C27 C32 1.386(3) . ?
C27 C28 1.388(3) . ?
C28 C29 1.389(3) . ?
C29 C30 1.384(3) . ?
C30 C31 1.386(3) . ?
C31 C32 1.398(3) . ?

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
C27 Se1 C19 98.82(8) . . ?
O3 S1 O4 117.80(9) . . ?
O3 S1 C12 107.46(8) . . ?
O4 S1 C12 109.33(9) . . ?
O3 S1 C11 110.01(8) . . ?
O4 S1 C11 108.19(8) . . ?
C12 S1 C11 103.04(8) . . ?
C7 N1 C10 113.64(15) . . ?
C7 N1 C1 122.03(15) . . ?
C10 N1 C1 124.30(15) . . ?
C6 C1 C2 120.95(18) . . ?
C6 C1 N1 119.15(16) . . ?
C2 C1 N1 119.83(17) . . ?
C1 C2 C3 119.72(18) . . ?
C4 C3 C2 119.14(18) . . ?
C3 C4 C5 121.45(18) . . ?
C3 C4 Cl1 119.40(15) . . ?
C5 C4 Cl1 119.14(15) . . ?
C4 C5 C6 119.15(18) . . ?
C1 C6 C5 119.58(18) . . ?
O1 C7 N1 125.13(17) . . ?
O1 C7 C8 126.52(16) . . ?
N1 C7 C8 108.27(15) . . ?
C9 C8 C7 103.31(14) . . ?
C9 C8 C18 113.10(15) . . ?
C7 C8 C18 106.12(14) . . ?
C9 C8 C11 116.27(14) . . ?
C7 C8 C11 109.08(15) . . ?
C18 C8 C11 108.34(14) . . ?
C19 C9 C10 122.77(16) . . ?
C19 C9 C8 129.23(16) . . ?
C10 C9 C8 107.99(15) . . ?
O2 C10 N1 123.05(16) . . ?
O2 C10 C9 130.23(17) . . ?
N1 C10 C9 106.70(14) . . ?
C8 C11 S1 114.46(12) . . ?
C13 C12 C17 121.08(17) . . ?
C13 C12 S1 119.68(14) . . ?
C17 C12 S1 119.18(14) . . ?
C12 C13 C14 119.01(18) . . ?
C15 C14 C13 121.31(18) . . ?
C14 C15 C16 118.28(18) . . ?
C14 C15 C26 121.53(19) . . ?
C16 C15 C26 120.19(19) . . ?
C17 C16 C15 121.32(18) . . ?
C16 C17 C12 118.93(18) . . ?
C9 C19 C20 125.31(17) . . ?
C9 C19 Se1 120.69(14) . . ?
C20 C19 Se1 113.99(13) . . ?
C25 C20 C21 119.47(17) . . ?
C25 C20 C19 120.56(17) . . ?
C21 C20 C19 119.83(16) . . ?
C22 C21 C20 119.95(18) . . ?
C23 C22 C21 120.12(19) . . ?
C24 C23 C22 120.17(18) . . ?
C23 C24 C25 119.90(19) . . ?
C20 C25 C24 120.35(18) . . ?
C32 C27 C28 120.57(18) . . ?
C32 C27 Se1 119.60(15) . . ?
C28 C27 Se1 119.74(15) . . ?
C27 C28 C29 119.75(19) . . ?
C30 C29 C28 120.17(19) . . ?
C29 C30 C31 119.98(19) . . ?
C30 C31 C32 120.2(2) . . ?
C27 C32 C31 119.28(19) . . ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.065



