# 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_ln2
_database_code_depnum_ccdc_archive 'CCDC 2156057'
loop_
_audit_author_name
_audit_author_address
'Gift Mehlana'
;Midlands State University
Zimbabwe
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-02-10 downloaded from the CCDC.
;
_audit_creation_date             2023-01-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MSU10
_chemical_formula_moiety         'C24 H23 La N5 O8, C3 H7 N O, H2 O'
_chemical_formula_sum            'C27 H32 La N6 O10'
_chemical_formula_weight         739.49
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7028(7)
_cell_length_b                   11.9890(8)
_cell_length_c                   13.1876(9)
_cell_angle_alpha                89.083(2)
_cell_angle_beta                 72.765(2)
_cell_angle_gamma                75.181(2)
_cell_volume                     1559.16(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38692
_cell_measurement_temperature    173.11
_cell_measurement_theta_max      55.00
_cell_measurement_theta_min      4.629
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_preparation       solvothermal
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38690
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_min         1.620
_diffrn_ambient_temperature      173.11
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6831
_reflns_number_total             7750
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7750
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+0.9509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0695
_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, All O(H,H) groups
2.a Free rotating group:
 O1F(H1FA,H1FB)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C19(H19), C20(H20), C22(H22), C26(H26), C28(H28),
 C31(H31), C32(H32), C35(H35), C4(H4), C7(H7)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
La1 La 0.98668(2) 0.87642(2) 0.39597(2) 0.01457(5) Uani 1 1 d . . . . .
O1B O 0.78723(18) 1.04991(15) 0.42723(16) 0.0245(4) Uani 1 1 d . . . . .
O1A O 0.92527(18) 0.95081(15) 0.61052(15) 0.0238(4) Uani 1 1 d . . . . .
O2B O 0.82285(19) 1.17938(16) 0.52870(16) 0.0262(4) Uani 1 1 d . . . . .
O3A O 0.02045(19) 0.90583(19) 1.19961(16) 0.0316(5) Uani 1 1 d . . . . .
O1D O 1.0457(2) 0.65946(16) 0.38665(18) 0.0330(5) Uani 1 1 d . . . . .
O4A O 0.2062(2) 0.81083(18) 1.23639(16) 0.0317(5) Uani 1 1 d . . . . .
O1C O 0.8084(2) 0.80853(18) 0.34261(17) 0.0324(5) Uani 1 1 d . . . . .
C10 C 0.8477(3) 0.8843(2) 0.6363(2) 0.0208(5) Uani 1 1 d . . . . .
C11 C 0.7810(3) 0.8721(2) 0.7515(2) 0.0195(5) Uani 1 1 d . . . . .
C12 C 0.1466(3) 0.8583(2) 1.1720(2) 0.0246(6) Uani 1 1 d . . . . .
N1A N 0.6470(2) 0.8437(2) 0.96318(19) 0.0272(5) Uani 1 1 d . . . . .
C14 C 0.6460(3) 0.8704(2) 0.7835(2) 0.0204(5) Uani 1 1 d . . . . .
H14 H 0.598032 0.876242 0.732631 0.024 Uiso 1 1 calc R U . . .
C15 C 0.7621(3) 1.1492(2) 0.4704(2) 0.0200(5) Uani 1 1 d . . . . .
C16 C 0.6491(3) 1.2427(2) 0.4501(2) 0.0223(6) Uani 1 1 d . . . . .
N2A N 0.3695(2) 0.8975(2) 0.85139(19) 0.0330(6) Uani 1 1 d . . . . .
C18 C 0.6166(3) 1.3529(2) 0.4982(2) 0.0215(5) Uani 1 1 d . . . . .
H18 H 0.661778 1.368185 0.546339 0.026 Uiso 1 1 calc R U . . .
C19 C 0.3653(3) 0.8498(2) 1.0289(2) 0.0248(6) Uani 1 1 d . . . . .
H19 H 0.413575 0.827083 1.079060 0.030 Uiso 1 1 calc R U . . .
C20 C 0.8484(3) 0.8594(2) 0.8277(2) 0.0259(6) Uani 1 1 d . . . . .
H20 H 0.940272 0.862281 0.809729 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5810(3) 0.8602(2) 0.8896(2) 0.0221(6) Uani 1 1 d . . . . .
C22 C 0.9669(3) 0.5963(2) 0.3970(2) 0.0282(6) Uani 1 1 d . . . . .
H22 H 0.873828 0.628595 0.434279 0.034 Uiso 1 1 calc R U . . .
N1C N 0.6272(3) 0.8043(2) 0.2903(2) 0.0307(6) Uani 1 1 d . . . . .
C24 C 0.4333(3) 0.8682(2) 0.9254(2) 0.0233(6) Uani 1 1 d . . . . .
C25 C 0.2263(3) 0.8650(2) 1.0582(2) 0.0250(6) Uani 1 1 d . . . . .
C26 C 0.7783(3) 0.8424(3) 0.9306(2) 0.0305(7) Uani 1 1 d . . . . .
H26 H 0.826562 0.828912 0.981511 0.037 Uiso 1 1 calc R U . . .
N1D N 1.0041(3) 0.4883(2) 0.3598(2) 0.0313(6) Uani 1 1 d . . . . .
C28 C 0.6914(3) 0.8512(3) 0.3409(3) 0.0305(7) Uani 1 1 d . . . . .
H28 H 0.644263 0.923626 0.379200 0.037 Uiso 1 1 calc R U . . .
C29 C 0.5183(3) 1.4400(2) 0.4755(3) 0.0316(7) Uani 1 1 d . . . . .
N1B N 0.4532(3) 1.4241(2) 0.4064(3) 0.0588(10) Uani 1 1 d . . . . .
C31 C 0.1612(3) 0.8930(3) 0.9817(2) 0.0327(7) Uani 1 1 d . . . . .
H31 H 0.066316 0.901854 0.998821 0.039 Uiso 1 1 calc R U . . .
C32 C 0.5801(4) 1.2244(3) 0.3818(3) 0.0431(9) Uani 1 1 d . . . . .
H32 H 0.597510 1.149753 0.348989 0.052 Uiso 1 1 calc R U . . .
C35 C 0.2361(3) 0.9079(3) 0.8797(2) 0.0380(8) Uani 1 1 d . . . . .
H35 H 0.190726 0.926532 0.827313 0.046 Uiso 1 1 calc R U . . .
O1E O 0.9075(4) 0.3454(4) 0.1304(3) 0.1094(14) Uani 1 1 d . . . . .
C38 C 0.9059(4) 0.4205(3) 0.3745(3) 0.0478(9) Uani 1 1 d . . . . .
H38A H 0.815001 0.469411 0.410692 0.072 Uiso 1 1 calc R U . . .
H38B H 0.928511 0.355639 0.417809 0.072 Uiso 1 1 calc R U . . .
H38C H 0.908153 0.390806 0.305059 0.072 Uiso 1 1 calc R U . . .
N1E N 0.8000(4) 0.4284(3) 0.0164(3) 0.0660(10) Uani 1 1 d . . . . .
C3 C 0.4905(4) 0.8617(3) 0.2886(3) 0.0521(10) Uani 1 1 d . . . . .
H3A H 0.450247 0.925663 0.343350 0.078 Uiso 1 1 calc R U . . .
H3B H 0.435112 0.806205 0.302601 0.078 Uiso 1 1 calc R U . . .
H3C H 0.494040 0.891820 0.218523 0.078 Uiso 1 1 calc R U . . .
C4 C 0.4846(5) 1.3171(3) 0.3619(4) 0.0679(14) Uani 1 1 d . . . . .
H4 H 0.438548 1.303936 0.313576 0.081 Uiso 1 1 calc R U . . .
C5 C 0.6926(4) 0.6969(4) 0.2263(4) 0.0631(12) Uani 1 1 d . . . . .
H5A H 0.699195 0.710644 0.151617 0.095 Uiso 1 1 calc R U . . .
H5B H 0.639184 0.640953 0.250727 0.095 Uiso 1 1 calc R U . . .
H5C H 0.783664 0.666260 0.232946 0.095 Uiso 1 1 calc R U . . .
C6 C 1.1440(4) 0.4315(3) 0.3032(3) 0.0579(12) Uani 1 1 d . . . . .
H6A H 1.198509 0.487470 0.293827 0.087 Uiso 1 1 calc R U . . .
H6B H 1.149727 0.399985 0.233404 0.087 Uiso 1 1 calc R U . . .
H6C H 1.178580 0.368525 0.344160 0.087 Uiso 1 1 calc R U . . .
C7 C 0.8027(6) 0.3928(4) 0.1104(4) 0.0794(15) Uani 1 1 d . . . . .
H7 H 0.719232 0.404440 0.165674 0.095 Uiso 1 1 calc R U . . .
C8 C 0.6780(5) 0.4932(6) -0.0048(4) 0.098(2) Uani 1 1 d . . . . .
H8A H 0.600007 0.497474 0.058320 0.148 Uiso 1 1 calc R U . . .
H8B H 0.665831 0.454742 -0.064850 0.148 Uiso 1 1 calc R U . . .
H8C H 0.685281 0.571513 -0.022329 0.148 Uiso 1 1 calc R U . . .
C9 C 0.9261(6) 0.4041(5) -0.0747(5) 0.1014(19) Uani 1 1 d . . . . .
H9A H 0.949554 0.476717 -0.095616 0.152 Uiso 1 1 calc R U . . .
H9B H 0.911909 0.367403 -0.134740 0.152 Uiso 1 1 calc R U . . .
H9C H 1.000028 0.352180 -0.053894 0.152 Uiso 1 1 calc R U . . .
O1F O 1.4098(3) 0.5893(3) 0.2258(2) 0.0701(8) Uani 1 1 d G . . . .
H1FA H 1.337940 0.647491 0.240571 0.105 Uiso 1 1 d G U . . .
H1FB H 1.398928 0.550391 0.282562 0.105 Uiso 1 1 d G U . . .
O2A O 0.8253(2) 0.82709(18) 0.56858(16) 0.0330(5) 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 La1 4.1888(4) 2_776 ?
La1 O1B 2.5076(18) . ?
La1 O1A 2.4761(18) 2_776 ?
La1 O1A 2.8128(19) . ?
La1 O2B 2.4639(18) 2_776 ?
La1 O3A 2.538(2) 1_654 ?
La1 O1D 2.5107(19) . ?
La1 O4A 2.5973(19) 1_654 ?
La1 O1C 2.531(2) . ?
La1 C12 2.921(3) 1_654 ?
La1 O2A 2.5815(19) . ?
O1B C15 1.258(3) . ?
O1A C10 1.266(3) . ?
O2B C15 1.253(3) . ?
O3A C12 1.265(3) . ?
O1D C22 1.249(3) . ?
O4A C12 1.254(3) . ?
O1C C28 1.232(3) . ?
C10 C11 1.498(4) . ?
C10 O2A 1.247(3) . ?
C11 C14 1.385(4) . ?
C11 C20 1.386(4) . ?
C12 C25 1.503(4) . ?
N1A C21 1.345(4) . ?
N1A C26 1.338(4) . ?
C14 H14 0.9500 . ?
C14 C21 1.385(4) . ?
C15 C16 1.510(4) . ?
C16 C18 1.389(4) . ?
C16 C32 1.375(4) . ?
N2A C24 1.342(4) . ?
N2A C35 1.337(4) . ?
C18 H18 0.9500 . ?
C18 C29 1.378(4) . ?
C19 H19 0.9500 . ?
C19 C24 1.388(4) . ?
C19 C25 1.385(4) . ?
C20 H20 0.9500 . ?
C20 C26 1.382(4) . ?
C21 C24 1.488(4) . ?
C22 H22 0.9500 . ?
C22 N1D 1.309(4) . ?
N1C C28 1.310(4) . ?
N1C C3 1.456(4) . ?
N1C C5 1.444(4) . ?
C25 C31 1.380(4) . ?
C26 H26 0.9500 . ?
N1D C38 1.454(4) . ?
N1D C6 1.448(4) . ?
C28 H28 0.9500 . ?
C29 C29 1.493(5) 2_686 ?
C29 N1B 1.343(4) . ?
N1B C4 1.338(4) . ?
C31 H31 0.9500 . ?
C31 C35 1.382(4) . ?
C32 H32 0.9500 . ?
C32 C4 1.385(5) . ?
C35 H35 0.9500 . ?
O1E C7 1.222(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N1E C7 1.310(6) . ?
N1E C8 1.442(6) . ?
N1E C9 1.483(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O1F H1FA 0.8700 . ?
O1F H1FB 0.8700 . ?

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
O1B La1 La1 69.78(4) . 2_776 ?
O1B La1 O1A 75.06(6) . . ?
O1B La1 O3A 85.56(6) . 1_654 ?
O1B La1 O1D 141.38(6) . . ?
O1B La1 O4A 131.28(6) . 1_654 ?
O1B La1 O1C 74.44(6) . . ?
O1B La1 C12 108.43(7) . 1_654 ?
O1B La1 O2A 79.13(7) . . ?
O1A La1 La1 40.53(4) 2_776 2_776 ?
O1A La1 La1 34.90(4) . 2_776 ?
O1A La1 O1B 73.03(6) 2_776 . ?
O1A La1 O1A 75.43(6) 2_776 . ?
O1A La1 O3A 83.14(7) 2_776 1_654 ?
O1A La1 O1D 145.54(6) 2_776 . ?
O1A La1 O4A 80.11(7) 2_776 1_654 ?
O1A La1 O1C 140.00(6) 2_776 . ?
O1A La1 C12 152.53(7) . 1_654 ?
O1A La1 C12 79.61(7) 2_776 1_654 ?
O1A La1 O2A 121.60(6) 2_776 . ?
O2B La1 La1 63.66(4) 2_776 2_776 ?
O2B La1 O1B 133.26(6) 2_776 . ?
O2B La1 O1A 74.52(6) 2_776 2_776 ?
O2B La1 O1A 64.80(6) 2_776 . ?
O2B La1 O3A 122.65(6) 2_776 1_654 ?
O2B La1 O1D 75.85(6) 2_776 . ?
O2B La1 O4A 73.25(6) 2_776 1_654 ?
O2B La1 O1C 145.41(6) 2_776 . ?
O2B La1 C12 97.66(7) 2_776 1_654 ?
O2B La1 O2A 90.40(7) 2_776 . ?
O3A La1 La1 122.35(5) 1_654 2_776 ?
O3A La1 O1A 154.44(6) 1_654 . ?
O3A La1 O4A 50.95(6) 1_654 1_654 ?
O3A La1 C12 25.59(7) 1_654 1_654 ?
O3A La1 O2A 144.46(7) 1_654 . ?
O1D La1 La1 133.16(5) . 2_776 ?
O1D La1 O1A 107.03(6) . . ?
O1D La1 O3A 98.52(7) . 1_654 ?
O1D La1 O4A 74.83(7) . 1_654 ?
O1D La1 O1C 70.65(7) . . ?
O1D La1 C12 87.32(7) . 1_654 ?
O1D La1 O2A 75.56(7) . . ?
O4A La1 La1 112.21(5) 1_654 2_776 ?
O4A La1 O1A 135.58(6) 1_654 . ?
O4A La1 C12 25.41(7) 1_654 1_654 ?
O1C La1 La1 139.58(5) . 2_776 ?
O1C La1 O1A 117.35(6) . . ?
O1C La1 O3A 71.70(7) . 1_654 ?
O1C La1 O4A 105.27(7) . 1_654 ?
O1C La1 C12 89.27(7) . 1_654 ?
O1C La1 O2A 73.34(7) . . ?
C12 La1 La1 119.29(5) 1_654 2_776 ?
O2A La1 La1 81.93(4) . 2_776 ?
O2A La1 O1A 47.90(6) . . ?
O2A La1 O4A 148.86(7) . 1_654 ?
O2A La1 C12 158.73(7) . 1_654 ?
C15 O1B La1 132.38(17) . . ?
La1 O1A La1 104.57(6) 2_776 . ?
C10 O1A La1 89.13(16) . . ?
C10 O1A La1 161.15(17) . 2_776 ?
C15 O2B La1 146.61(16) . 2_776 ?
C12 O3A La1 94.39(17) . 1_456 ?
C22 O1D La1 127.60(18) . . ?
C12 O4A La1 91.89(16) . 1_456 ?
C28 O1C La1 136.64(19) . . ?
O1A C10 C11 119.6(2) . . ?
O2A C10 O1A 122.2(2) . . ?
O2A C10 C11 118.2(2) . . ?
C14 C11 C10 118.5(2) . . ?
C14 C11 C20 118.1(2) . . ?
C20 C11 C10 123.3(2) . . ?
O3A C12 La1 60.03(14) . 1_456 ?
O3A C12 C25 117.5(3) . . ?
O4A C12 La1 62.70(14) . 1_456 ?
O4A C12 O3A 122.6(3) . . ?
O4A C12 C25 119.9(2) . . ?
C25 C12 La1 172.83(19) . 1_456 ?
C26 N1A C21 117.1(2) . . ?
C11 C14 H14 120.0 . . ?
C21 C14 C11 120.0(3) . . ?
C21 C14 H14 120.0 . . ?
O1B C15 C16 117.8(2) . . ?
O2B C15 O1B 126.3(2) . . ?
O2B C15 C16 115.9(2) . . ?
C18 C16 C15 119.4(2) . . ?
C32 C16 C15 122.3(2) . . ?
C32 C16 C18 118.1(2) . . ?
C35 N2A C24 117.9(3) . . ?
C16 C18 H18 120.2 . . ?
C29 C18 C16 119.6(3) . . ?
C29 C18 H18 120.2 . . ?
C24 C19 H19 120.4 . . ?
C25 C19 H19 120.4 . . ?
C25 C19 C24 119.2(3) . . ?
C11 C20 H20 120.9 . . ?
C26 C20 C11 118.2(3) . . ?
C26 C20 H20 120.9 . . ?
N1A C21 C14 122.1(2) . . ?
N1A C21 C24 117.9(2) . . ?
C14 C21 C24 119.9(2) . . ?
O1D C22 H22 117.9 . . ?
O1D C22 N1D 124.3(3) . . ?
N1D C22 H22 117.9 . . ?
C28 N1C C3 122.0(3) . . ?
C28 N1C C5 121.5(3) . . ?
C5 N1C C3 116.3(3) . . ?
N2A C24 C19 122.3(3) . . ?
N2A C24 C21 115.4(2) . . ?
C19 C24 C21 122.3(3) . . ?
C19 C25 C12 121.0(3) . . ?
C31 C25 C12 120.4(3) . . ?
C31 C25 C19 118.5(3) . . ?
N1A C26 C20 124.3(3) . . ?
N1A C26 H26 117.8 . . ?
C20 C26 H26 117.8 . . ?
C22 N1D C38 121.0(3) . . ?
C22 N1D C6 121.7(3) . . ?
C6 N1D C38 117.3(3) . . ?
O1C C28 N1C 125.0(3) . . ?
O1C C28 H28 117.5 . . ?
N1C C28 H28 117.5 . . ?
C18 C29 C29 121.2(3) . 2_686 ?
N1B C29 C18 122.8(3) . . ?
N1B C29 C29 116.0(3) . 2_686 ?
C4 N1B C29 116.8(3) . . ?
C25 C31 H31 120.5 . . ?
C25 C31 C35 118.9(3) . . ?
C35 C31 H31 120.5 . . ?
C16 C32 H32 120.7 . . ?
C16 C32 C4 118.6(3) . . ?
C4 C32 H32 120.7 . . ?
N2A C35 C31 123.1(3) . . ?
N2A C35 H35 118.4 . . ?
C31 C35 H35 118.4 . . ?
N1D C38 H38A 109.5 . . ?
N1D C38 H38B 109.5 . . ?
N1D C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C7 N1E C8 123.1(5) . . ?
C7 N1E C9 120.6(5) . . ?
C8 N1E C9 116.3(4) . . ?
N1C C3 H3A 109.5 . . ?
N1C C3 H3B 109.5 . . ?
N1C C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1B C4 C32 124.0(3) . . ?
N1B C4 H4 118.0 . . ?
C32 C4 H4 118.0 . . ?
N1C C5 H5A 109.5 . . ?
N1C C5 H5B 109.5 . . ?
N1C C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1D C6 H6A 109.5 . . ?
N1D C6 H6B 109.5 . . ?
N1D C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1E C7 N1E 123.2(6) . . ?
O1E C7 H7 118.4 . . ?
N1E C7 H7 118.4 . . ?
N1E C8 H8A 109.5 . . ?
N1E C8 H8B 109.5 . . ?
N1E C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1E C9 H9A 109.5 . . ?
N1E C9 H9B 109.5 . . ?
N1E C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H1FA O1F H1FB 104.5 . . ?
C10 O2A La1 100.63(16) . . ?

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
La1 O1B C15 O2B -15.3(4) . . . . ?
La1 O1B C15 C16 164.01(17) . . . . ?
La1 O1A C10 C11 -47.4(7) 2_776 . . . ?
La1 O1A C10 C11 175.4(2) . . . . ?
La1 O1A C10 O2A -4.0(3) . . . . ?
La1 O1A C10 O2A 133.2(5) 2_776 . . . ?
La1 O2B C15 O1B 5.9(5) 2_776 . . . ?
La1 O2B C15 C16 -173.4(2) 2_776 . . . ?
La1 O3A C12 O4A 4.9(3) 1_456 . . . ?
La1 O3A C12 C25 -172.3(2) 1_456 . . . ?
La1 O1D C22 N1D 157.6(2) . . . . ?
La1 O4A C12 O3A -4.7(3) 1_456 . . . ?
La1 O4A C12 C25 172.4(2) 1_456 . . . ?
La1 O1C C28 N1C 166.1(2) . . . . ?
O1B C15 C16 C18 178.7(2) . . . . ?
O1B C15 C16 C32 -4.1(4) . . . . ?
O1A C10 C11 C14 137.6(3) . . . . ?
O1A C10 C11 C20 -44.1(4) . . . . ?
O1A C10 O2A La1 4.5(3) . . . . ?
O2B C15 C16 C18 -1.9(4) . . . . ?
O2B C15 C16 C32 175.3(3) . . . . ?
O3A C12 C25 C19 159.2(3) . . . . ?
O3A C12 C25 C31 -17.2(4) . . . . ?
O1D C22 N1D C38 -179.6(3) . . . . ?
O1D C22 N1D C6 0.8(5) . . . . ?
O4A C12 C25 C19 -18.1(4) . . . . ?
O4A C12 C25 C31 165.6(3) . . . . ?
C10 C11 C14 C21 -179.5(2) . . . . ?
C10 C11 C20 C26 -176.5(2) . . . . ?
C11 C10 O2A La1 -174.96(19) . . . . ?
C11 C14 C21 N1A -4.7(4) . . . . ?
C11 C14 C21 C24 174.9(2) . . . . ?
C11 C20 C26 N1A -3.9(5) . . . . ?
C12 C25 C31 C35 174.6(3) . . . . ?
N1A C21 C24 N2A 172.9(3) . . . . ?
N1A C21 C24 C19 -5.4(4) . . . . ?
C14 C11 C20 C26 1.9(4) . . . . ?
C14 C21 C24 N2A -6.7(4) . . . . ?
C14 C21 C24 C19 175.0(3) . . . . ?
C15 C16 C18 C29 176.6(3) . . . . ?
C15 C16 C32 C4 -175.4(4) . . . . ?
C16 C18 C29 C29 -179.2(4) . . . 2_686 ?
C16 C18 C29 N1B -1.5(5) . . . . ?
C16 C32 C4 N1B -1.1(8) . . . . ?
C18 C16 C32 C4 1.8(5) . . . . ?
C18 C29 N1B C4 2.3(6) . . . . ?
C19 C25 C31 C35 -1.8(5) . . . . ?
C20 C11 C14 C21 2.1(4) . . . . ?
C21 N1A C26 C20 1.5(4) . . . . ?
C24 N2A C35 C31 1.7(5) . . . . ?
C24 C19 C25 C12 -173.5(3) . . . . ?
C24 C19 C25 C31 2.9(4) . . . . ?
C25 C19 C24 N2A -1.8(4) . . . . ?
C25 C19 C24 C21 176.4(3) . . . . ?
C25 C31 C35 N2A -0.5(5) . . . . ?
C26 N1A C21 C14 2.8(4) . . . . ?
C26 N1A C21 C24 -176.8(3) . . . . ?
C29 C29 N1B C4 -179.9(5) 2_686 . . . ?
C29 N1B C4 C32 -1.0(8) . . . . ?
C32 C16 C18 C29 -0.7(4) . . . . ?
C35 N2A C24 C19 -0.5(5) . . . . ?
C35 N2A C24 C21 -178.8(3) . . . . ?
C3 N1C C28 O1C -177.7(3) . . . . ?
C5 N1C C28 O1C -2.7(5) . . . . ?
C8 N1E C7 O1E -174.4(5) . . . . ?
C9 N1E C7 O1E 4.9(8) . . . . ?
O2A C10 C11 C14 -43.0(3) . . . . ?
O2A C10 C11 C20 135.3(3) . . . . ?

_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_msu4_chiral_autored
_database_code_depnum_ccdc_archive 'CCDC 2156058'
loop_
_audit_author_name
_audit_author_address
'Gift Mehlana'
;Midlands State University
Zimbabwe
;
_audit_update_record             
;
2022-03-03 deposited with the CCDC.	2023-02-10 downloaded from the CCDC.
;
_audit_creation_date             2022-02-24
_audit_creation_method           
;
Olex2 1.5-ac5-018
(compiled 2021.09.08 svn.r13c46975 for Rigaku Oxford Diffraction, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 La N4 O9, C3 H7 N O'
_chemical_formula_sum            'C24 H27 La N5 O10'
_chemical_formula_weight         684.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C47  H61  La2  N10  O18  '
_chemical_oxdiff_usercomment     'no friedels eq'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0590(2)
_cell_length_b                   11.1837(4)
_cell_length_c                   13.6668(3)
_cell_angle_alpha                68.670(2)
_cell_angle_beta                 86.130(2)
_cell_angle_gamma                74.590(2)
_cell_volume                     1379.94(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27121
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.8220
_cell_measurement_theta_min      3.4600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.519
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
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            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             686
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -4 5 0.0122
-2 1 -7 0.0075
-1 -7 -3 0.0148
1 7 6 0.0176
-5 -3 3 0.0184
5 3 -3 0.0179
5 0 -5 0.0224
-4 4 4 0.0118

_exptl_crystal_size_max          0.047
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.027
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
1.0019 -3.6101 5.0507 0.2002 0.8431 0.4991
-1.6027 0.8438 -7.4022 -0.2306 -0.9662 -0.1149
-0.9775 -7.2059 -3.4541 -0.0002 0.0095 1.0000
1.4768 6.8521 5.7724 0.0737 0.2986 -0.9515
-5.4350 -2.9272 3.2042 -0.8163 0.4981 0.2925
5.4243 3.0322 -3.1293 0.8122 -0.4956 -0.3077
5.2347 0.0243 -4.8104 0.8477 -0.5179 0.1148
-4.0145 3.9681 3.9977 -0.7270 0.1915 -0.6444

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43727
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.606
_diffrn_reflns_theta_min         3.474
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  29.00   0.50    0.13    --   12.00  27.00 169.06   58
  2  ω     -9.00  18.00   0.50    0.13    --    4.00  34.00-163.01   54
  3  ω     -9.00  18.00   0.50    0.13    --    4.00  34.00 -87.77   54
  4  ω     -9.00  20.00   0.50    0.13    --    4.00  33.00 -53.89   58
  5  ω     -9.00  20.00   0.50    0.13    --    4.00  33.00 -23.66   58
  6  ω      0.00  29.00   0.50    0.13    --   12.00  27.00   2.98   58
  7  ω    -40.00  14.00   0.50    0.13    --  -47.71  38.00-120.00  108
  8  ω    -62.00 -32.00   0.50    0.51    -- -104.50  57.00-120.00   60
  9  ω    -62.00 -32.00   0.50    0.51    -- -104.50  57.00 -30.00   60
 10  ω    -62.00 -32.00   0.50    0.51    -- -104.50  57.00   0.00   60
 11  ω   -104.00 -21.00   0.50    0.13    --  -47.71 140.00 -58.00  166
 12  ω    -98.00 -16.00   0.50    0.13    --  -47.71 130.00 128.00  164
 13  ω   -115.00 -32.00   0.50    0.51    -- -104.50 130.00 128.00  166
 14  ω   -123.00 -32.00   0.50    0.51    -- -104.50 140.00 -58.00  182
 15  ω   -107.00 -32.00   0.50    0.51    -- -104.50 104.00-138.63  150
 16  ω    -21.00   5.00   0.50    0.13    --   -8.00 -32.00-169.53   52
 17  ω    -45.00 -19.00   0.50    0.13    --  -32.00 -21.00-165.77   52
 18  ω    -29.00  -3.00   0.50    0.13    --  -16.00 -27.00 -48.35   52
 19  ω    -70.00 -34.00   0.50    0.13    --  -47.71 -17.00 -15.13   72
 20  ω    -60.00 -31.00   0.50    0.13    --  -44.00 -18.00 -38.82   58
 21  ω   -122.00 -34.00   0.50    0.13    --  -47.71 -16.00 -63.74  176
 22  ω   -122.00 -34.00   0.50    0.13    --  -47.71 -16.00  52.34  176
 23  ω    -54.00 -27.00   0.50    0.13    --  -40.00 -19.00  79.75   54
 24  ω    -69.00 -23.00   0.50    0.13    --  -36.00 -17.00 160.79   92
 25  ω    -69.00 -27.00   0.50    0.13    --  -40.00 -17.00 153.95   84
 26  ω   -122.00 -34.00   0.50    0.13    --  -47.71 -15.00  98.64  176
 27  ω   -122.00 -34.00   0.50    0.13    --  -47.71 -16.00-127.42  176
 28  ω   -166.00 -77.00   0.50    0.51    --  -92.00 -12.00 -92.07  178
 29  ω   -174.00-100.00   0.50    0.51    -- -104.50 -17.00-164.79  148
 30  ω   -142.00 -55.00   0.50    0.13    --  -68.00 -17.00-125.98  174
 31  ω   -142.00 -85.00   0.50    0.13    --  -68.00 -17.00-147.53  114
 32  ω   -139.00 -51.00   0.50    0.13    --  -64.00 -17.00  37.99  176
 33  ω   -139.00 -51.00   0.50    0.13    --  -64.00 -17.00  70.40  176
 34  ω   -139.00 -51.00   0.50    0.13    --  -64.00 -17.00 158.62  176
 35  ω   -139.00 -51.00   0.50    0.13    --  -64.00 -17.00 141.05  176
 36  ω   -170.00 -82.00   0.50    0.51    --  -96.00 -16.00 171.26  176
 37  ω   -170.00 -82.00   0.50    0.51    --  -96.00 -16.00 132.47  176
 38  ω   -174.00 -91.00   0.50    0.51    -- -104.50 -16.00  71.81  166
 39  ω   -174.00 -91.00   0.50    0.51    -- -104.50 -16.00  91.08  166
 40  ω   -166.00 -78.00   0.50    0.51    --  -92.00 -16.00  29.37  176
 41  ω   -166.00 -78.00   0.50    0.51    --  -92.00 -16.00 112.98  176
 42  ω   -174.00 -91.00   0.50    0.51    -- -104.50 -16.00 -48.85  166
 43  ω   -159.00 -70.00   0.50    0.51    --  -84.00 -15.00  -3.77  178
 44  ω   -174.00 -91.00   0.50    0.51    -- -104.50 -15.00  -7.81  166
 45  ω   -167.00 -78.00   0.50    0.51    --  -92.00 -15.00 -51.03  178
 46  ω   -174.00 -90.00   0.50    0.51    -- -104.50 -14.00 -91.59  168
 47  ω   -166.00 -78.00   0.50    0.51    --  -92.00 -16.00-128.33  176
 48  ω   -174.00 -91.00   0.50    0.51    -- -104.50 -16.00-132.13  166
 49  ω   -174.00-117.00   0.50    0.51    -- -104.50-125.00-180.00  114
 50  ω   -119.00 -64.00   0.50    0.13    --  -47.71-140.00-117.00  110
 51  ω   -173.00 -64.00   0.50    0.51    -- -104.50-140.00-117.00  218
 52  ω   -174.00-117.00   0.50    0.51    -- -104.50-125.00   0.00  114
 53  ω   -174.00 -71.00   0.50    0.51    -- -104.50-130.00  56.00  206
 54  ω   -119.00 -71.00   0.50    0.13    --  -47.71-130.00  56.00   96
 55  ω     36.00 106.00   0.50    0.51    --  108.35 -99.00  90.00  140
 56  ω     36.00 106.00   0.50    0.51    --  108.35 -99.00  60.00  140
 57  ω     36.00 116.00   0.50    0.51    --  108.35-130.00  56.00  160
 58  ω     28.00 104.00   0.50    0.13    --   47.71-140.00-117.00  152
 59  ω     36.00 123.00   0.50    0.51    --  108.35-140.00-117.00  174
 60  ω     22.00  98.00   0.50    0.13    --   47.71-130.00  56.00  152
 61  ω     36.00  69.00   0.50    0.51    --  108.35 -57.00  60.00   66
 62  ω     36.00  69.00   0.50    0.51    --  108.35 -57.00  90.00   66
 63  ω     36.00  69.00   0.50    0.51    --  108.35 -57.00 -60.00   66
 64  ω     36.00  69.00   0.50    0.51    --  108.35 -57.00-150.00   66
 65  ω    -27.00  30.00   0.50    0.13    --   47.71 -19.00 -90.00  114
 66  ω     70.00 120.00   0.50    0.13    --   47.71 140.00 -58.00  100
 67  ω    138.00 178.00   0.50    0.51    --  108.35  77.00-180.00   80
 68  ω    138.00 178.00   0.50    0.51    --  108.35  77.00 -90.00   80
 69  ω     70.00 173.00   0.50    0.51    --  108.35 140.00 -58.00  206
 70  ω    117.00 178.00   0.50    0.51    --  108.35 125.00  30.00  122
 71  ω     77.00 178.00   0.50    0.51    --  108.35 130.00 128.00  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1573661000
_diffrn_orient_matrix_UB_12      -0.0188820000
_diffrn_orient_matrix_UB_13      -0.0050762000
_diffrn_orient_matrix_UB_21      0.0124470000
_diffrn_orient_matrix_UB_22      -0.0609532000
_diffrn_orient_matrix_UB_23      0.1208911000
_diffrn_orient_matrix_UB_31      0.0185752000
_diffrn_orient_matrix_UB_32      -0.1391971000
_diffrn_orient_matrix_UB_33      -0.0043628000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5301
_reflns_number_total             5615
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00051(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+1.7666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0660
_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:
 C19(H19), C4(H4), C21(H21), C12(H12), C22(H22), C14(H14), C6(H6), C15(H15),
 C7(H7), C32(H32), C37(H37)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   mixed
_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
La1 La 0.76358(2) 0.46739(2) 0.49682(2) 0.01984(7) Uani 1 1 d . . . . .
O10 O 1.0936(2) 0.5510(2) 0.65676(15) 0.0292(5) Uani 1 1 d . . . . .
O9 O 0.9132(2) 0.4995(2) 0.61237(15) 0.0280(5) Uani 1 1 d . . . . .
O25 O 0.3412(2) 0.6571(2) 0.34042(15) 0.0262(4) Uani 1 1 d . . . . .
O29 O 0.9613(2) 0.2595(3) 0.5688(2) 0.0311(5) Uani 1 1 d . . . . .
O28 O 0.2054(2) 1.3061(2) -0.38972(16) 0.0289(5) Uani 1 1 d . . . . .
O30 O 0.5935(2) 0.6479(2) 0.55481(17) 0.0294(5) Uani 1 1 d . . . . .
O27 O 0.4050(2) 1.1519(2) -0.36875(18) 0.0384(6) Uani 1 1 d . . . . .
O24 O 0.5654(2) 0.5625(2) 0.37497(16) 0.0304(5) Uani 1 1 d . . . . .
O31 O 0.7050(2) 0.2932(3) 0.4379(2) 0.0379(5) Uani 1 1 d . . . . .
N17 N 0.5493(3) 0.8177(3) -0.01206(19) 0.0271(5) Uani 1 1 d . . . . .
N16 N 0.1930(3) 0.9984(3) -0.0174(2) 0.0340(6) Uani 1 1 d . . . . .
N2 N 0.8525(3) 0.4390(3) 0.9948(2) 0.0350(7) Uani 1 1 d . . . . .
C8 C 0.9833(3) 0.5169(3) 0.6768(2) 0.0232(6) Uani 1 1 d . . . . .
C19 C 0.3922(3) 0.7998(3) 0.1302(2) 0.0228(6) Uani 1 1 d . . . . .
H19 H 0.302455 0.828297 0.153705 0.027 Uiso 1 1 calc R U . . .
C18 C 0.4244(3) 0.8563(3) 0.0252(2) 0.0238(6) Uani 1 1 d . . . . .
C5 C 0.9325(3) 0.4933(3) 0.7870(2) 0.0241(6) Uani 1 1 d . . . . .
C20 C 0.4939(3) 0.7012(3) 0.1997(2) 0.0221(6) Uani 1 1 d . . . . .
C4 C 1.0045(3) 0.5168(3) 0.8576(2) 0.0238(6) Uani 1 1 d . . . . .
H4 H 1.082397 0.551936 0.835998 0.029 Uiso 1 1 calc R U . . .
C23 C 0.4638(3) 0.6371(3) 0.3137(2) 0.0220(6) Uani 1 1 d . . . . .
C3 C 0.9620(3) 0.4887(3) 0.9609(2) 0.0252(6) Uani 1 1 d . . . . .
C21 C 0.6240(3) 0.6631(3) 0.1619(2) 0.0266(6) Uani 1 1 d . . . . .
H21 H 0.696438 0.597519 0.207557 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3560(3) 1.0264(3) -0.1550(2) 0.0237(6) Uani 1 1 d . . . . .
H12 H 0.446896 0.999456 -0.177339 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3205(3) 0.9641(3) -0.0523(2) 0.0251(6) Uani 1 1 d . . . . .
C13 C 0.2568(3) 1.1285(3) -0.2248(2) 0.0256(6) Uani 1 1 d . . . . .
O36 O 1.1000(3) 0.0989(4) 0.4649(3) 0.0662(9) Uani 1 1 d . . . . .
C22 C 0.6452(3) 0.7233(3) 0.0560(2) 0.0298(7) Uani 1 1 d . . . . .
H22 H 0.733684 0.695561 0.030250 0.036 Uiso 1 1 calc R U . . .
N33 N 0.7635(4) 0.2240(4) 0.2977(3) 0.0501(8) Uani 1 1 d . . . . .
C14 C 0.1255(3) 1.1638(3) -0.1888(2) 0.0304(7) Uani 1 1 d . . . . .
H14 H 0.055218 1.233197 -0.234064 0.036 Uiso 1 1 calc R U . . .
C26 C 0.2929(3) 1.1990(3) -0.3358(2) 0.0268(6) Uani 1 1 d . . . . .
C6 C 0.8186(3) 0.4427(4) 0.8207(2) 0.0351(8) Uani 1 1 d . . . . .
H6 H 0.766769 0.425328 0.774166 0.042 Uiso 1 1 calc R U . . .
N38 N 1.2638(4) 0.1085(4) 0.3400(3) 0.0589(9) Uani 1 1 d . . . . .
C15 C 0.0987(3) 1.0961(4) -0.0859(3) 0.0373(8) Uani 1 1 d . . . . .
H15 H 0.008009 1.120276 -0.062246 0.045 Uiso 1 1 calc R U . . .
C7 C 0.7829(4) 0.4183(4) 0.9248(3) 0.0411(9) Uani 1 1 d . . . . .
H7 H 0.704193 0.384942 0.947892 0.049 Uiso 1 1 calc R U . . .
C32 C 0.7794(4) 0.2227(4) 0.3926(3) 0.0481(9) Uani 1 1 d . . . . .
H32 H 0.858278 0.159363 0.432009 0.058 Uiso 1 1 calc R U . . .
C35 C 0.6521(5) 0.3198(5) 0.2257(4) 0.0615(12) Uani 1 1 d . . . . .
H35A H 0.593218 0.376091 0.260761 0.092 Uiso 1 1 calc R U . . .
H35B H 0.597191 0.272503 0.204289 0.092 Uiso 1 1 calc R U . . .
H35C H 0.690958 0.375296 0.163502 0.092 Uiso 1 1 calc R U . . .
C40 C 1.2485(5) -0.0053(5) 0.3158(4) 0.0648(12) Uani 1 1 d . . . . .
H40A H 1.334580 -0.076058 0.334780 0.097 Uiso 1 1 calc R U . . .
H40B H 1.227650 0.023087 0.240480 0.097 Uiso 1 1 calc R U . . .
H40C H 1.173113 -0.038514 0.356007 0.097 Uiso 1 1 calc R U . . .
C37 C 1.1907(5) 0.1486(5) 0.4130(4) 0.0561(11) Uani 1 1 d . . . . .
H37 H 1.209622 0.220331 0.426104 0.067 Uiso 1 1 calc R U . . .
C39 C 1.3664(6) 0.1735(6) 0.2857(5) 0.0741(15) Uani 1 1 d . . . . .
H39A H 1.458200 0.112523 0.307099 0.111 Uiso 1 1 calc R U . . .
H39B H 1.359386 0.252559 0.303069 0.111 Uiso 1 1 calc R U . . .
H39C H 1.351781 0.199937 0.209769 0.111 Uiso 1 1 calc R U . . .
C34 C 0.8662(5) 0.1377(6) 0.2553(4) 0.0684(14) Uani 1 1 d . . . . .
H34A H 0.915125 0.191481 0.199428 0.103 Uiso 1 1 calc R U . . .
H34B H 0.820049 0.090071 0.226538 0.103 Uiso 1 1 calc R U . . .
H34C H 0.932183 0.073411 0.311441 0.103 Uiso 1 1 calc R U . . .
H30A H 0.582(5) 0.728(5) 0.496(4) 0.066(15) Uiso 1 1 d . . . . .
H30B H 0.508(6) 0.641(5) 0.568(4) 0.076(17) Uiso 1 1 d . . . . .
H29A H 1.034(5) 0.277(5) 0.590(4) 0.062(14) Uiso 1 1 d . . . . .
H29B H 0.987(5) 0.217(5) 0.544(4) 0.054(17) Uiso 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 O10 2.502(2) 2_766 ?
La1 O9 2.431(2) . ?
La1 O25 2.4917(19) 2_666 ?
La1 O29 2.544(2) . ?
La1 O28 2.514(2) 2_675 ?
La1 O30 2.604(2) . ?
La1 O24 2.4310(19) . ?
La1 O31 2.570(2) . ?
O10 C8 1.249(4) . ?
O9 C8 1.261(3) . ?
O25 C23 1.248(3) . ?
O28 C26 1.280(4) . ?
O27 C26 1.240(4) . ?
O24 C23 1.263(3) . ?
O31 C32 1.242(5) . ?
N17 C18 1.345(4) . ?
N17 C22 1.332(4) . ?
N16 C11 1.344(4) . ?
N16 C15 1.340(4) . ?
N2 C3 1.343(4) . ?
N2 C7 1.340(4) . ?
C8 C5 1.509(4) . ?
C19 C18 1.396(4) . ?
C19 C20 1.391(4) . ?
C18 C11 1.489(4) . ?
C5 C4 1.381(4) . ?
C5 C6 1.389(4) . ?
C20 C23 1.508(4) . ?
C20 C21 1.390(4) . ?
C4 C3 1.393(4) . ?
C3 C3 1.484(6) 2_767 ?
C21 C22 1.386(4) . ?
C12 C11 1.392(4) . ?
C12 C13 1.393(4) . ?
C13 C14 1.386(4) . ?
C13 C26 1.504(4) . ?
O36 C37 1.241(5) . ?
N33 C32 1.313(5) . ?
N33 C35 1.454(6) . ?
N33 C34 1.460(6) . ?
C14 C15 1.381(4) . ?
C6 C7 1.389(4) . ?
N38 C40 1.473(6) . ?
N38 C37 1.337(6) . ?
N38 C39 1.431(6) . ?

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
O10 La1 O29 73.69(8) 2_766 . ?
O10 La1 O28 72.04(7) 2_766 2_675 ?
O10 La1 O30 139.50(7) 2_766 . ?
O10 La1 O31 71.08(7) 2_766 . ?
O9 La1 O10 105.48(7) . 2_766 ?
O9 La1 O25 86.47(7) . 2_666 ?
O9 La1 O29 70.35(8) . . ?
O9 La1 O28 78.11(7) . 2_675 ?
O9 La1 O30 79.01(7) . . ?
O9 La1 O24 147.82(8) . . ?
O9 La1 O31 144.11(8) . . ?
O25 La1 O10 145.03(8) 2_666 2_766 ?
O25 La1 O29 80.06(7) 2_666 . ?
O25 La1 O28 142.90(7) 2_666 2_675 ?
O25 La1 O30 74.43(7) 2_666 . ?
O25 La1 O31 80.04(7) 2_666 . ?
O29 La1 O30 141.01(8) . . ?
O29 La1 O31 74.61(8) . . ?
O28 La1 O29 124.20(7) 2_675 . ?
O28 La1 O30 69.63(7) 2_675 . ?
O28 La1 O31 130.11(8) 2_675 . ?
O24 La1 O10 86.58(7) . 2_766 ?
O24 La1 O25 100.66(7) . 2_666 ?
O24 La1 O29 141.63(9) . . ?
O24 La1 O28 77.55(7) . 2_675 ?
O24 La1 O30 72.97(7) . . ?
O24 La1 O31 67.89(8) . . ?
O31 La1 O30 127.63(7) . . ?
C8 O10 La1 123.39(18) . 2_766 ?
C8 O9 La1 175.70(19) . . ?
C23 O25 La1 129.55(18) . 2_666 ?
C26 O28 La1 130.74(18) . 2_675 ?
C23 O24 La1 166.4(2) . . ?
C32 O31 La1 128.4(2) . . ?
C22 N17 C18 117.5(2) . . ?
C15 N16 C11 117.4(3) . . ?
C7 N2 C3 117.5(3) . . ?
O10 C8 O9 124.9(3) . . ?
O10 C8 C5 116.8(2) . . ?
O9 C8 C5 118.3(2) . . ?
C20 C19 C18 118.8(3) . . ?
N17 C18 C19 122.7(3) . . ?
N17 C18 C11 116.2(2) . . ?
C19 C18 C11 121.2(3) . . ?
C4 C5 C8 119.3(2) . . ?
C4 C5 C6 119.0(3) . . ?
C6 C5 C8 121.7(3) . . ?
C19 C20 C23 120.7(2) . . ?
C21 C20 C19 118.6(2) . . ?
C21 C20 C23 120.7(2) . . ?
C5 C4 C3 119.4(3) . . ?
O25 C23 O24 124.6(3) . . ?
O25 C23 C20 118.3(2) . . ?
O24 C23 C20 117.0(2) . . ?
N2 C3 C4 122.2(3) . . ?
N2 C3 C3 117.0(3) . 2_767 ?
C4 C3 C3 120.8(3) . 2_767 ?
C22 C21 C20 118.3(3) . . ?
C11 C12 C13 119.3(3) . . ?
N16 C11 C18 116.7(2) . . ?
N16 C11 C12 122.4(3) . . ?
C12 C11 C18 120.9(3) . . ?
C12 C13 C26 120.4(3) . . ?
C14 C13 C12 118.3(3) . . ?
C14 C13 C26 121.3(3) . . ?
N17 C22 C21 124.1(3) . . ?
C32 N33 C35 122.3(4) . . ?
C32 N33 C34 121.0(4) . . ?
C35 N33 C34 116.4(4) . . ?
C15 C14 C13 118.7(3) . . ?
O28 C26 C13 117.0(3) . . ?
O27 C26 O28 124.3(3) . . ?
O27 C26 C13 118.7(3) . . ?
C7 C6 C5 117.8(3) . . ?
C37 N38 C40 122.8(4) . . ?
C37 N38 C39 119.5(4) . . ?
C39 N38 C40 117.6(4) . . ?
N16 C15 C14 123.9(3) . . ?
N2 C7 C6 124.0(3) . . ?
O31 C32 N33 128.6(4) . . ?
O36 C37 N38 124.8(5) . . ?

_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 1.310
_oxdiff_exptl_absorpt_empirical_full_min 0.706
