# Electronic Supplementary Material (ESI) for Nanoscale.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 294697'
loop_
_audit_author_name
_audit_author_address
wangying
;Southwest Forest University
China
;
_audit_update_record             
;
2022-08-28 deposited with the CCDC.	2023-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H0 La0.67 N O4 S'
_chemical_formula_weight         310.77

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'
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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   16.4540(5)
_cell_length_b                   16.4540(5)
_cell_length_c                   9.7316(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2281.7(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             882
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.030
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2391
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         24.486
_diffrn_reflns_theta_full        24.486
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             2391
_reflns_number_gt                2391
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1184P)²+28.6342P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2391
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.2083
_refine_ls_wR_factor_gt          0.2083
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.123
_refine_ls_shift/su_mean         0.019

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
La1 La 0.6667 0.3333 0.43123(13) 0.0232(4) Uani 1 3 d S T P . .
La2 La 0.6667 0.3333 0.03214(13) 0.0166(4) Uani 1 3 d S T P . .
S1 S 0.6561(2) 0.4830(2) 0.7275(4) 0.0236(8) Uani 1 1 d . . . . .
O1 O 0.5817(7) 0.2248(6) 0.2278(11) 0.027(2) Uani 1 1 d . . . . .
O2 O 0.6683(8) 0.4458(8) -0.1450(12) 0.030(3) Uani 1 1 d . . . . .
O3 O 0.6254(9) 0.4144(8) 0.6157(13) 0.035(3) Uani 1 1 d . . . . .
O4 O 0.7376(8) 0.5702(8) 0.6908(13) 0.036(3) Uani 1 1 d . . . . .
C1 C 0.6894(13) 0.1254(12) -0.0479(18) 0.034(4) Uani 1 1 d . . . . .
C2 C 0.6722(13) 0.0343(14) -0.044(2) 0.043(5) Uani 1 1 d . . . . .
C3 C 0.6154(11) -0.0253(11) 0.0450(17) 0.027(4) Uani 1 1 d . . . . .
C4 C 0.5726(11) 0.0043(10) 0.1456(18) 0.029(4) Uani 1 1 d . . . . .
C5 C 0.5949(10) 0.0983(10) 0.1372(14) 0.018(3) Uani 1 1 d . . . . .
C6 C 0.5549(10) 0.1326(9) 0.2306(17) 0.027(3) Uani 1 1 d . . . . .
C7 C 0.5625(9) 0.5073(9) 0.7470(16) 0.024(3) Uani 1 1 d . . . . .
C8 C 0.4907(12) 0.4692(11) 0.6577(18) 0.031(4) Uani 1 1 d . . . . .
C9 C 0.4180(11) 0.4929(11) 0.6658(17) 0.028(4) Uani 1 1 d . . . . .
N1 N 0.6548(10) 0.1582(9) 0.0450(13) 0.030(3) 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 O3 2.523(12) 3_665 ?
La1 O3 2.523(12) 2_655 ?
La1 O3 2.523(12) . ?
La1 O1 2.562(11) 2_655 ?
La1 O1 2.562(11) . ?
La1 O1 2.562(11) 3_665 ?
La2 O1 2.504(10) 2_655 ?
La2 O1 2.504(10) . ?
La2 O1 2.504(10) 3_665 ?
La2 O2 2.520(11) . ?
La2 O2 2.520(11) 3_665 ?
La2 O2 2.520(11) 2_655 ?
La2 N1 2.792(13) 2_655 ?
La2 N1 2.792(13) 3_665 ?
La2 N1 2.792(13) . ?
S1 O4 1.435(12) . ?
S1 O2 1.441(12) 1_556 ?
S1 O3 1.465(12) . ?
S1 C7 1.784(12) . ?
O1 C6 1.353(16) . ?
O2 S1 1.441(12) 1_554 ?
C1 N1 1.32(2) . ?
C1 C2 1.38(3) . ?
C2 C3 1.29(2) . ?
C3 C4 1.43(2) . ?
C4 C5 1.40(2) . ?
C4 C7 1.47(2) 5_556 ?
C5 N1 1.333(19) . ?
C5 C6 1.40(2) . ?
C6 C9 1.41(2) 5_556 ?
C7 C8 1.34(2) . ?
C7 C4 1.47(2) 6_556 ?
C8 C9 1.43(2) . ?
C9 C6 1.41(2) 6_556 ?

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
O3 La1 O3 75.0(4) 3_665 2_655 ?
O3 La1 O3 75.0(4) 3_665 . ?
O3 La1 O3 75.0(4) 2_655 . ?
O3 La1 O1 96.1(4) 3_665 2_655 ?
O3 La1 O1 136.1(3) 2_655 2_655 ?
O3 La1 O1 145.2(3) . 2_655 ?
O3 La1 O1 145.2(3) 3_665 . ?
O3 La1 O1 96.1(4) 2_655 . ?
O3 La1 O1 136.1(3) . . ?
O1 La1 O1 66.7(4) 2_655 . ?
O3 La1 O1 136.1(3) 3_665 3_665 ?
O3 La1 O1 145.2(3) 2_655 3_665 ?
O3 La1 O1 96.1(4) . 3_665 ?
O1 La1 O1 66.7(4) 2_655 3_665 ?
O1 La1 O1 66.7(4) . 3_665 ?
O1 La2 O1 68.5(4) 2_655 . ?
O1 La2 O1 68.5(4) 2_655 3_665 ?
O1 La2 O1 68.5(4) . 3_665 ?
O1 La2 O2 131.4(3) 2_655 . ?
O1 La2 O2 147.3(3) . . ?
O1 La2 O2 93.3(4) 3_665 . ?
O1 La2 O2 93.3(4) 2_655 3_665 ?
O1 La2 O2 131.4(3) . 3_665 ?
O1 La2 O2 147.3(3) 3_665 3_665 ?
O2 La2 O2 78.3(4) . 3_665 ?
O1 La2 O2 147.3(3) 2_655 2_655 ?
O1 La2 O2 93.3(4) . 2_655 ?
O1 La2 O2 131.4(3) 3_665 2_655 ?
O2 La2 O2 78.3(4) . 2_655 ?
O2 La2 O2 78.3(4) 3_665 2_655 ?
O1 La2 N1 60.3(3) 2_655 2_655 ?
O1 La2 N1 126.3(4) . 2_655 ?
O1 La2 N1 78.6(4) 3_665 2_655 ?
O2 La2 N1 72.4(4) . 2_655 ?
O2 La2 N1 68.7(4) 3_665 2_655 ?
O2 La2 N1 139.3(4) 2_655 2_655 ?
O1 La2 N1 126.3(4) 2_655 3_665 ?
O1 La2 N1 78.6(4) . 3_665 ?
O1 La2 N1 60.3(3) 3_665 3_665 ?
O2 La2 N1 68.7(4) . 3_665 ?
O2 La2 N1 139.3(4) 3_665 3_665 ?
O2 La2 N1 72.4(4) 2_655 3_665 ?
N1 La2 N1 119.80(4) 2_655 3_665 ?
O1 La2 N1 78.6(4) 2_655 . ?
O1 La2 N1 60.3(3) . . ?
O1 La2 N1 126.3(4) 3_665 . ?
O2 La2 N1 139.3(4) . . ?
O2 La2 N1 72.4(4) 3_665 . ?
O2 La2 N1 68.7(4) 2_655 . ?
N1 La2 N1 119.80(4) 2_655 . ?
N1 La2 N1 119.80(4) 3_665 . ?
O4 S1 O2 112.3(7) . 1_556 ?
O4 S1 O3 112.1(8) . . ?
O2 S1 O3 112.3(7) 1_556 . ?
O4 S1 C7 106.4(6) . . ?
O2 S1 C7 108.9(7) 1_556 . ?
O3 S1 C7 104.4(7) . . ?
C6 O1 La2 124.6(10) . . ?
C6 O1 La1 121.6(9) . . ?
La2 O1 La1 100.1(3) . . ?
S1 O2 La2 161.5(7) 1_554 . ?
S1 O3 La1 148.9(7) . . ?
N1 C1 C2 121.9(17) . . ?
C3 C2 C1 121.5(17) . . ?
C2 C3 C4 119.6(15) . . ?
C5 C4 C3 115.8(15) . . ?
C5 C4 C7 118.5(14) . 5_556 ?
C3 C4 C7 125.7(13) . 5_556 ?
N1 C5 C6 117.6(14) . . ?
N1 C5 C4 123.0(14) . . ?
C6 C5 C4 119.5(13) . . ?
O1 C6 C5 119.0(14) . . ?
O1 C6 C9 119.3(14) . 5_556 ?
C5 C6 C9 121.5(13) . 5_556 ?
C8 C7 C4 121.5(12) . 6_556 ?
C8 C7 S1 118.9(12) . . ?
C4 C7 S1 119.5(11) 6_556 . ?
C7 C8 C9 119.7(15) . . ?
C6 C9 C8 119.3(14) 6_556 . ?
C1 N1 C5 118.0(14) . . ?
C1 N1 La2 124.7(11) . . ?
C5 N1 La2 116.0(10) . . ?

_refine_diff_density_max         5.124
_refine_diff_density_min         -2.168
_refine_diff_density_rms         0.280

