# 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_test6
_database_code_depnum_ccdc_archive 'CCDC 1498892'
loop_
_audit_author_name
_audit_author_address
'Sabuj Kanti Das'
;IACS
India
;
_audit_update_record             
;
2019-08-26 deposited with the CCDC.	2021-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H3 La O11 S'
_chemical_formula_weight         446.07

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'
La La -0.2871 2.4523 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pna2(1) '

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   7.2429(17)
_cell_length_b                   16.825(4)
_cell_length_c                   10.555(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1286.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4866
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.49

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    3.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  .615
_exptl_absorpt_correction_T_max  .702
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9694
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         26.52
_reflns_number_total             2572
_reflns_number_gt                2427
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0252P)²+1.1286P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.035(18)
_refine_ls_number_reflns         2572
_refine_ls_number_parameters     190
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.60876(3) 0.581279(11) 0.73178(4) 0.00793(7) Uani 1 1 d . . .
O4 O 0.7338(5) 0.6402(2) 0.5307(4) 0.0144(8) Uani 1 1 d . . .
C4 C 0.7516(7) 0.6561(3) 0.9658(5) 0.0090(11) Uani 1 1 d . . .
C100 C 0.6358(6) 0.4067(3) 0.7146(8) 0.0111(14) Uani 1 1 d . . .
O2 O 0.6632(6) 0.4475(2) 0.6161(4) 0.0156(9) Uani 1 1 d . . .
O1 O 0.5965(6) 0.4385(3) 0.8189(4) 0.0176(10) Uani 1 1 d . . .
O6 O 0.3283(6) 0.5872(2) 0.8725(4) 0.0164(9) Uani 1 1 d . . .
O3 O 0.3145(5) 0.5518(2) 0.6021(4) 0.0132(7) Uani 1 1 d . . .
O55 O 0.9593(5) 0.55114(18) 0.7428(5) 0.0192(7) Uani 1 1 d . . .
C3 C 0.6211(6) 0.2722(3) 0.8192(5) 0.0103(10) Uani 1 1 d . . .
H3 H 0.5905 0.2974 0.8947 0.012 Uiso 1 1 calc R . .
C2 C 0.6910(7) 0.2778(3) 0.5972(5) 0.0092(9) Uani 1 1 d . . .
H2 H 0.7091 0.3075 0.5239 0.011 Uiso 1 1 calc R . .
O52 O 0.7135(5) 0.58290(17) 0.9648(3) 0.0137(7) Uani 1 1 d . . .
O51 O 0.7493(5) 0.69675(18) 0.8668(3) 0.0149(7) Uani 1 1 d . . .
C5 C 0.6518(6) 0.3162(3) 0.7095(5) 0.0096(12) Uani 1 1 d . . .
C6 C 0.6371(7) 0.1891(3) 0.8138(5) 0.0080(10) Uani 1 1 d . . .
C7 C 0.6777(6) 0.1515(3) 0.7011(4) 0.0088(11) Uani 1 1 d . . .
H7 H 0.6876 0.0964 0.6986 0.011 Uiso 1 1 calc R . .
C8 C 0.7039(7) 0.1956(3) 0.5916(5) 0.0094(9) Uani 1 1 d . . .
O56 O 0.4392(5) 0.71084(19) 0.6861(3) 0.0143(7) Uani 1 1 d . . .
S1 S 0.90254(16) 0.63431(6) 0.45446(11) 0.0094(2) Uani 1 1 d . . .
O57 O 0.9397(5) 0.55284(19) 0.4160(3) 0.0171(8) Uani 1 1 d . . .
O53 O 1.0580(5) 0.67184(19) 0.5186(3) 0.0143(7) Uani 1 1 d . . .


_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
La1 O4 2.511(4) . ?
La1 O6 2.518(4) . ?
La1 O56 2.548(3) . ?
La1 O52 2.574(3) . ?
La1 O1 2.573(4) . ?
La1 O3 2.581(4) . ?
La1 O2 2.592(4) . ?
La1 O55 2.592(3) . ?
La1 O51 2.616(3) . ?
La1 C100 2.949(4) . ?
La1 C4 2.960(5) . ?
O4 S1 1.467(4) . ?
C4 O51 1.249(6) . ?
C4 O52 1.263(6) . ?
C4 C8 1.519(7) 4_655 ?
C100 O2 1.261(8) . ?
C100 O1 1.258(9) . ?
C100 C5 1.528(6) . ?
C3 C5 1.392(7) . ?
C3 C6 1.403(7) . ?
C2 C5 1.380(7) . ?
C2 C8 1.388(6) . ?
C6 C7 1.379(6) . ?
C6 S1 1.772(5) 4_645 ?
C7 C8 1.386(6) . ?
C8 C4 1.519(7) 4_644 ?
S1 O57 1.455(3) . ?
S1 O53 1.458(4) . ?
S1 C6 1.772(5) 4_654 ?

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 La1 O6 140.67(13) . . ?
O4 La1 O56 71.12(11) . . ?
O6 La1 O56 71.86(12) . . ?
O4 La1 O52 134.20(12) . . ?
O6 La1 O52 70.96(13) . . ?
O56 La1 O52 108.28(10) . . ?
O4 La1 O1 133.07(13) . . ?
O6 La1 O1 78.37(12) . . ?
O56 La1 O1 148.15(12) . . ?
O52 La1 O1 71.24(12) . . ?
O4 La1 O3 85.73(13) . . ?
O6 La1 O3 69.77(11) . . ?
O56 La1 O3 70.50(11) . . ?
O52 La1 O3 138.77(12) . . ?
O1 La1 O3 88.95(12) . . ?
O4 La1 O2 83.67(12) . . ?
O6 La1 O2 115.80(12) . . ?
O56 La1 O2 136.69(12) . . ?
O52 La1 O2 114.49(11) . . ?
O1 La1 O2 50.42(12) . . ?
O3 La1 O2 73.07(13) . . ?
O4 La1 O55 76.23(14) . . ?
O6 La1 O55 140.48(16) . . ?
O56 La1 O55 130.39(11) . . ?
O52 La1 O55 70.75(15) . . ?
O1 La1 O55 80.51(12) . . ?
O3 La1 O55 142.68(14) . . ?
O2 La1 O55 72.67(13) . . ?
O4 La1 O51 91.56(12) . . ?
O6 La1 O51 87.88(12) . . ?
O56 La1 O51 69.83(11) . . ?
O52 La1 O51 49.97(10) . . ?
O1 La1 O51 120.78(12) . . ?
O3 La1 O51 138.86(11) . . ?
O2 La1 O51 147.44(12) . . ?
O55 La1 O51 74.90(12) . . ?
O4 La1 C100 108.48(17) . . ?
O6 La1 C100 97.44(14) . . ?
O56 La1 C100 150.74(14) . . ?
O52 La1 C100 92.85(17) . . ?
O1 La1 C100 25.2(2) . . ?
O3 La1 C100 80.26(15) . . ?
O2 La1 C100 25.26(18) . . ?
O55 La1 C100 75.10(11) . . ?
O51 La1 C100 138.36(16) . . ?
O4 La1 C4 114.31(11) . . ?
O6 La1 C4 76.86(14) . . ?
O56 La1 C4 87.84(13) . . ?
O52 La1 C4 25.16(12) . . ?
O1 La1 C4 96.35(14) . . ?
O3 La1 C4 144.39(13) . . ?
O2 La1 C4 135.22(13) . . ?
O55 La1 C4 72.74(15) . . ?
O51 La1 C4 24.92(12) . . ?
C100 La1 C4 116.86(18) . . ?
S1 O4 La1 137.5(2) . . ?
O51 C4 O52 121.6(5) . . ?
O51 C4 C8 119.7(4) . 4_655 ?
O52 C4 C8 118.7(5) . 4_655 ?
O51 C4 La1 61.9(3) . . ?
O52 C4 La1 60.1(3) . . ?
C8 C4 La1 171.8(3) 4_655 . ?
O2 C100 O1 121.7(4) . . ?
O2 C100 C5 120.1(6) . . ?
O1 C100 C5 118.2(6) . . ?
O2 C100 La1 61.3(3) . . ?
O1 C100 La1 60.4(3) . . ?
C5 C100 La1 178.4(5) . . ?
C100 O2 La1 93.4(3) . . ?
C100 O1 La1 94.4(4) . . ?
C5 C3 C6 118.8(5) . . ?
C5 C2 C8 121.1(4) . . ?
C4 O52 La1 94.8(3) . . ?
C4 O51 La1 93.1(3) . . ?
C2 C5 C3 119.9(4) . . ?
C2 C5 C100 120.8(5) . . ?
C3 C5 C100 119.3(5) . . ?
C7 C6 C3 120.7(5) . . ?
C7 C6 S1 121.2(3) . 4_645 ?
C3 C6 S1 118.1(4) . 4_645 ?
C6 C7 C8 120.2(4) . . ?
C7 C8 C2 119.2(5) . . ?
C7 C8 C4 121.6(4) . 4_644 ?
C2 C8 C4 119.1(4) . 4_644 ?
O57 S1 O53 113.2(2) . . ?
O57 S1 O4 111.8(2) . . ?
O53 S1 O4 111.1(2) . . ?
O57 S1 C6 106.7(2) . 4_654 ?
O53 S1 C6 106.8(2) . 4_654 ?
O4 S1 C6 106.8(2) . 4_654 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.52
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.114
