# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_merged_1016_1019
_database_code_depnum_ccdc_archive 'CCDC 2491564'
loop_
_audit_author_name
_audit_author_address
'Pierre Le Magueres' 'Rigaku Americas'
_audit_update_record             
;
2025-09-25 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_merged_1016_1019    
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Electron diffraction data wil have higher Rint values compared to X-ray diffraction data
;
_vrf_PLAT020_merged_1016_1019    
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.301 Report
RESPONSE: Electron diffraction data will have higher Rint values compared to X-ray diffraction data
;
_vrf_PLAT029_merged_1016_1019    
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.944 Why?
RESPONSE: Electron diffraction cannot measure the same theta ranges as X-ray diffraction
;
_vrf_PLAT082_merged_1016_1019    
;
PROBLEM: High R1 Value ..................................       0.20 Report
RESPONSE: Electron diffraction will have higher R1 values than X-ray diffraction data
;
_vrf_PLAT084_merged_1016_1019    
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report
RESPONSE: Electron diffraction data will have higher wR2 values than X-ray diffraction data
;
_vrf_PLAT342_merged_1016_1019    
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02667 Ang.
RESPONSE: Due to the nature of the electron beam and the data collection limitations, the bond distances are less precise.
;
# Added during the CSD deposition process: Thursday 25 September 2025 10:52 PM
# end Validation Reply Form

_audit_creation_date             2025-09-17
_audit_creation_method           
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H12 Cl La N O7, Cl'
_chemical_formula_sum            'C5 H12 Cl2 La N O7'
_chemical_formula_weight         407.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'La O C H N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_diffrn_oxdiff_scatteringfactors_ed 
;
UCLA (2022) https://srv.mbi.ucla.edu/faes/data
;
_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.45(8)
_cell_length_b                   15.87(9)
_cell_length_c                   16.42(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2464(34)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2959
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.8960
_cell_measurement_theta_min      0.1190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3008
_diffrn_reflns_av_unetI/netI     0.1613
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17875
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.899
_diffrn_reflns_theta_min         0.099
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-ED
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  40.00   0.25    0.25    --    0.00   0.00   0.00  360
  2  ω    -40.00  60.00   0.25    0.12    --    0.00   0.00   0.00  400
;
_diffrn_measurement_device       'electron diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy-ED, HyPix-ED, electron source at 200keV'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0008551000
_diffrn_orient_matrix_UB_12      -0.0006244000
_diffrn_orient_matrix_UB_13      0.0013118000
_diffrn_orient_matrix_UB_21      0.0024594000
_diffrn_orient_matrix_UB_22      0.0001006000
_diffrn_orient_matrix_UB_23      0.0005757000
_diffrn_orient_matrix_UB_31      -0.0005247000
_diffrn_orient_matrix_UB_32      0.0014508000
_diffrn_orient_matrix_UB_33      0.0005286000
_diffrn_oxdiff_ac3_digest_hkl    01d623080971eb451aaf0244b240dfde959370
_diffrn_oxdiff_digest_hkl        
;
019b5198d915ba2f89f8e7fa7f47a21a7c0732
;
_diffrn_radiation_monochromator  'transmission electron microscope'
_diffrn_radiation_probe          electron
_diffrn_radiation_type           'transmission electron microscope'
_diffrn_radiation_wavelength     0.0251
_diffrn_source                   'transmission electron microscope'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1864
_reflns_number_total             2302
_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 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.100a 64-bit (release 06-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       2154(41)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   2.230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2302
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.2290
_refine_ls_R_factor_gt           0.2030
_refine_ls_restrained_S_all      2.188
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4412
_refine_ls_wR_factor_ref         0.4491
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Rotating group:
 O3(H3A,H3B), O2(H2A,H2B), O1(H1A,H1B)
3.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C2(H2C,H2D), C3(H3C,H3D)
;
_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 0.4268(2) 0.1947(2) 0.54666(15) 0.0247(9) Uani 1 1 d . . . . .
Cl1 Cl 0.6112(6) 0.0797(6) 0.6373(4) 0.0276(19) Uani 1 1 d . . . . .
Cl3 Cl 0.000000 0.1979(8) 0.750000 0.026(3) Uani 1 2 d S T P . .
Cl2 Cl 0.500000 0.500000 0.500000 0.039(4) Uani 1 2 d S . P . .
N1 N 0.3278(12) 0.3995(10) 0.7383(7) 0.021(3) Uani 1 1 d . . . . .
O3 O 0.3178(12) 0.0558(10) 0.5010(7) 0.029(3) Uani 1 1 d . . . . .
H3A H 0.213923 0.052972 0.517693 0.043 Uiso 1 1 d R U . . .
H3B H 0.364821 0.008428 0.533105 0.043 Uiso 1 1 d R U . . .
O2 O 0.2998(12) 0.1475(10) 0.6805(7) 0.027(2) Uani 1 1 d . . . . .
H2A H 0.223782 0.190863 0.694831 0.041 Uiso 1 1 d R U . . .
H2B H 0.368945 0.149822 0.728239 0.041 Uiso 1 1 d R U . . .
C1 C 0.1824(14) 0.3667(12) 0.6109(8) 0.025(3) Uani 1 1 d . . . . .
O6 O 0.2582(13) 0.2794(12) 0.9319(8) 0.037(4) Uani 1 1 d . . . . .
O4 O 0.2626(12) 0.2989(11) 0.6062(8) 0.032(2) Uani 1 1 d . . . . .
O7 O 0.4503(10) 0.2923(9) 0.8487(7) 0.020(3) Uani 1 1 d . . . . .
O5 O 0.0650(11) 0.3709(10) 0.5723(7) 0.026(3) Uani 1 1 d . . . . .
C00D C 0.2364(13) 0.3599(11) 0.8066(7) 0.022(3) Uani 1 1 d . . . . .
H00A H 0.155607 0.320287 0.778630 0.027 Uiso 1 1 calc R U . . .
H00B H 0.182413 0.410338 0.839323 0.027 Uiso 1 1 calc R U . . .
C2 C 0.2368(14) 0.4318(11) 0.6670(8) 0.026(2) Uani 1 1 d . . . . .
H2C H 0.146964 0.466260 0.692147 0.031 Uiso 1 1 calc R U . . .
H2D H 0.299753 0.476522 0.631846 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4251(13) 0.4628(12) 0.7721(9) 0.023(3) Uani 1 1 d . . . . .
H3C H 0.440442 0.450287 0.836882 0.028 Uiso 1 1 calc R U . . .
H3D H 0.377465 0.525125 0.766264 0.028 Uiso 1 1 calc R U . . .
O1 O 0.4975(15) 0.3192(12) 0.4526(9) 0.039(3) Uani 1 1 d . . . . .
H1A H 0.475277 0.374738 0.481292 0.059 Uiso 1 1 d R U . . .
H1B H 0.432816 0.319026 0.402750 0.059 Uiso 1 1 d R U . . .
C4 C 0.3209(15) 0.3059(13) 0.8691(10) 0.035(4) 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 Cl1 2.930(15) . ?
La1 O3 2.547(19) . ?
La1 O2 2.61(2) . ?
La1 O6 2.60(2) 2_554 ?
La1 O4 2.470(19) . ?
La1 O7 2.589(18) 3_656 ?
La1 O5 2.570(19) 4_556 ?
La1 O1 2.60(2) . ?
N1 C00D 1.549(19) . ?
N1 C2 1.54(2) . ?
N1 C3 1.47(2) . ?
O3 H3A 1.0203 . ?
O3 H3B 1.0203 . ?
O2 H2A 1.0219 . ?
O2 H2B 1.0219 . ?
C1 O4 1.32(2) . ?
C1 O5 1.280(19) . ?
C1 C2 1.48(2) . ?
O6 C4 1.26(2) . ?
O7 C4 1.29(2) . ?
C00D H00A 1.0910 . ?
C00D H00B 1.0910 . ?
C00D C4 1.56(2) . ?
C2 H2C 1.0910 . ?
C2 H2D 1.0910 . ?
C3 C3 1.59(3) 3_656 ?
C3 H3C 1.0910 . ?
C3 H3D 1.0910 . ?
O1 H1A 1.0215 . ?
O1 H1B 1.0215 . ?

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 Cl1 81.4(6) . . ?
O3 La1 O2 79.2(6) . . ?
O3 La1 O6 69.6(6) . 2_554 ?
O3 La1 O7 153.5(4) . 3_656 ?
O3 La1 O5 68.4(5) . 4_556 ?
O3 La1 O1 126.0(7) . . ?
O2 La1 Cl1 70.6(6) . . ?
O6 La1 Cl1 150.0(5) 2_554 . ?
O6 La1 O2 110.2(8) 2_554 . ?
O4 La1 Cl1 126.1(6) . . ?
O4 La1 O3 116.2(7) . . ?
O4 La1 O2 64.5(6) . . ?
O4 La1 O6 76.1(7) . 2_554 ?
O4 La1 O7 67.6(6) . 3_656 ?
O4 La1 O5 153.1(5) . 4_556 ?
O4 La1 O1 83.6(7) . . ?
O7 La1 Cl1 76.6(6) 3_656 . ?
O7 La1 O2 79.6(7) 3_656 . ?
O7 La1 O6 133.4(6) 3_656 2_554 ?
O7 La1 O1 79.9(7) 3_656 . ?
O5 La1 Cl1 80.3(7) 4_556 . ?
O5 La1 O2 139.1(6) 4_556 . ?
O5 La1 O6 81.7(8) 4_556 2_554 ?
O5 La1 O7 121.3(6) 4_556 3_656 ?
O5 La1 O1 74.1(7) 4_556 . ?
O1 La1 Cl1 128.6(6) . . ?
O1 La1 O2 146.8(5) . . ?
O1 La1 O6 67.8(7) . 2_554 ?
C2 N1 C00D 112.0(12) . . ?
C3 N1 C00D 110.6(12) . . ?
C3 N1 C2 114.1(14) . . ?
La1 O3 H3A 110.4 . . ?
La1 O3 H3B 108.0 . . ?
H3A O3 H3B 104.4 . . ?
La1 O2 H2A 108.9 . . ?
La1 O2 H2B 109.9 . . ?
H2A O2 H2B 104.4 . . ?
O4 C1 C2 114.0(13) . . ?
O5 C1 O4 120.9(16) . . ?
O5 C1 C2 125.0(16) . . ?
C4 O6 La1 148.8(14) . 2 ?
C1 O4 La1 158.6(11) . . ?
C4 O7 La1 110.7(10) . 3_656 ?
C1 O5 La1 142.7(12) . 4_456 ?
N1 C00D H00A 108.6 . . ?
N1 C00D H00B 108.6 . . ?
N1 C00D C4 114.5(12) . . ?
H00A C00D H00B 107.6 . . ?
C4 C00D H00A 108.6 . . ?
C4 C00D H00B 108.6 . . ?
N1 C2 H2C 108.3 . . ?
N1 C2 H2D 108.3 . . ?
C1 C2 N1 115.8(15) . . ?
C1 C2 H2C 108.3 . . ?
C1 C2 H2D 108.3 . . ?
H2C C2 H2D 107.4 . . ?
N1 C3 C3 112.6(12) . 3_656 ?
N1 C3 H3C 109.1 . . ?
N1 C3 H3D 109.1 . . ?
C3 C3 H3C 109.1 3_656 . ?
C3 C3 H3D 109.1 3_656 . ?
H3C C3 H3D 107.8 . . ?
La1 O1 H1A 109.2 . . ?
La1 O1 H1B 108.7 . . ?
H1A O1 H1B 104.4 . . ?
O6 C4 O7 127.2(15) . . ?
O6 C4 C00D 118.7(14) . . ?
O7 C4 C00D 114.0(13) . . ?

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 O6 C4 O7 144.6(18) 2 . . . ?
La1 O6 C4 C00D -37(4) 2 . . . ?
La1 O7 C4 O6 2(3) 3_656 . . . ?
La1 O7 C4 C00D -176.6(12) 3_656 . . . ?
N1 C00D C4 O6 171.9(17) . . . . ?
N1 C00D C4 O7 -9(2) . . . . ?
O4 C1 O5 La1 -19(3) . . . 4_456 ?
O4 C1 C2 N1 -28.1(18) . . . . ?
O5 C1 O4 La1 73(4) . . . . ?
O5 C1 C2 N1 148.5(14) . . . . ?
C00D N1 C2 C1 -76.9(16) . . . . ?
C00D N1 C3 C3 143.1(12) . . . 3_656 ?
C2 N1 C00D C4 165.0(14) . . . . ?
C2 N1 C3 C3 -89.5(14) . . . 3_656 ?
C2 C1 O4 La1 -111(3) . . . . ?
C2 C1 O5 La1 164.5(13) . . . 4_456 ?
C3 N1 C00D C4 -66.4(19) . . . . ?
C3 N1 C2 C1 156.5(12) . . . . ?

_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 4.878
_oxdiff_exptl_absorpt_empirical_full_min 0.316
####################################################################### 
# 
# 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_merged_1021-1024-1026
_database_code_depnum_ccdc_archive 'CCDC 2491565'
loop_
_audit_author_name
_audit_author_address
'Pierre Le Magueres' 'Rigaku Americas'
_audit_update_record             
;
2025-09-25 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_merged_1021-1024-1026 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.897 Why?
RESPONSE: Due to the limitations in the angles that can be acchieved, the amount of theta space that can be measured in electron diffraction is lower than X-ray diffraction
;
_vrf_PLAT430_merged_1021-1024-1026 
;
PROBLEM: Short Inter D...A Contact  O6       ..O8       .       2.38 Ang.
RESPONSE: These are two O atoms where the contacts are between two different 1-D chains.  While the distance is lower than expected, the angle is such that that there are no interactions between the lone pairs on the oxygen atoms
;
_vrf_RINTA01_merged_1021-1024-1026 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Electron diffraction data will have higher Rint values compared to X-ray diffraction data
;
_vrf_PLAT020_merged_1021-1024-1026 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.212 Report
RESPONSE: Electron diffraction data will have higher Rint values compared to X-ray diffraction data
;
_vrf_PLAT082_merged_1021-1024-1026 
;
PROBLEM: High R1 Value ..................................       0.19 Report
RESPONSE: Electron diffraction data will have higher Ri1 values compared to X-ray diffraction data
;
_vrf_PLAT084_merged_1021-1024-1026 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: Electron diffraction data will have higher Rw2 values compared to X-ray diffraction data
;
_vrf_PLAT342_merged_1021-1024-1026 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.
RESPONSE: Due to the nature of the electron beam and the data collections strategy the bond distances values will be less precise.
;
_vrf_PLAT410_merged_1021-1024-1026 
;
PROBLEM: Short Intra H...H Contact  H2A      ..H8B      .       1.86 Ang.
RESPONSE: These H atoms are associated with the EDTA backbone and were placed using a riding model.
;
_vrf_PLAT911_merged_1021-1024-1026 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        221 Report
RESPONSE: Electron diffraction strategies will results in missing reflection compared to X-ray diffraction
;
_vrf_PLAT934_merged_1021-1024-1026 
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check
RESPONSE: Electron diffraction data will result in some challenges in predicting intensities for certain peaks.
;
# Added during the CSD deposition process: Thursday 25 September 2025 10:52 PM
# end Validation Reply Form

_audit_creation_date             2025-09-18
_audit_creation_method           
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H14 La N2 O9'
_chemical_formula_sum            'C10 H14 La N2 O9'
_chemical_formula_weight         445.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'La O C H N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_diffrn_oxdiff_scatteringfactors_ed 
'UCLA (2022) https://srv.mbi.ucla.edu/faes/data'
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   6.62(8)
_cell_length_b                   14.49(9)
_cell_length_c                   25.63(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2459(36)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.8730
_cell_measurement_theta_min      0.1210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2116
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27505
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.899
_diffrn_reflns_theta_min         0.099
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-ED
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  55.00   0.25    0.50    --    0.00   0.00   0.00  420
  2  ω    -35.00  60.00   0.25    0.50    --    0.00   0.00   0.00  380
  3  ω    -15.00  60.00   0.25    0.50    --    0.00   0.00   0.00  300
;
_diffrn_measurement_device       'electron diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy-ED, HyPix-ED, electron source at 200keV'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0004654000
_diffrn_orient_matrix_UB_12      -0.0004823000
_diffrn_orient_matrix_UB_13      0.0009322000
_diffrn_orient_matrix_UB_21      0.0037622000
_diffrn_orient_matrix_UB_22      -0.0000822000
_diffrn_orient_matrix_UB_23      0.0001130000
_diffrn_orient_matrix_UB_31      0.0000704000
_diffrn_orient_matrix_UB_32      0.0016613000
_diffrn_orient_matrix_UB_33      0.0002775000
_diffrn_oxdiff_ac3_digest_hkl    01472fcbb2d5c7c012227de623c6483a04ac90
_diffrn_oxdiff_digest_hkl        
;
016a62f4e2794a0c87c03e5d9129f87d1d5544
;
_diffrn_radiation_monochromator  'transmission electron microscope'
_diffrn_radiation_probe          electron
_diffrn_radiation_type           'transmission electron microscope'
_diffrn_radiation_wavelength     0.0251
_diffrn_source                   'transmission electron microscope'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1988
_reflns_number_total             2256
_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 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.100a 64-bit (release 06-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       1234(32)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   2.587
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2256
_refine_ls_number_restraints     244
_refine_ls_R_factor_all          0.2103
_refine_ls_R_factor_gt           0.1943
_refine_ls_restrained_S_all      2.457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4124
_refine_ls_wR_factor_ref         0.4159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O3 \\sim C3 \\sim C4 \\sim O4: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Rotating group:
 O9(H9A,H9B)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C6(H6A,H6B), C2(H2A,H2B), C10(H10A,H10B), C9(H9C,H9D), C4(H4A,H4B)
;
_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 1.0843(3) 0.48682(14) 0.58058(11) 0.0164(8) Uani 1 1 d . . . . .
C3 C 0.5910(19) 0.4379(10) 0.5974(7) 0.0258(19) Uani 1 1 d . U . . .
O4 O 0.4206(16) 0.4204(8) 0.5870(6) 0.026(2) Uani 1 1 d . U . . .
N1 N 0.9558(16) 0.6676(8) 0.6016(7) 0.0238(17) Uani 1 1 d . . . . .
O8 O 1.3061(17) 0.6768(7) 0.7072(6) 0.027(2) Uani 1 1 d . . . . .
O7 O 1.2334(15) 0.5686(7) 0.6537(6) 0.0256(19) Uani 1 1 d . . . . .
N2 N 0.8201(17) 0.5028(8) 0.6662(7) 0.0238(16) Uani 1 1 d . . . . .
C1 C 0.9029(17) 0.6584(10) 0.5075(7) 0.024(2) Uani 1 1 d . . . . .
O5 O 1.0640(17) 0.3620(7) 0.6485(6) 0.026(2) Uani 1 1 d . . . . .
C8 C 1.1011(18) 0.7135(9) 0.6359(7) 0.025(3) Uani 1 1 d . . . . .
H8A H 1.020135 0.760823 0.661537 0.030 Uiso 1 1 calc R U . . .
H8B H 1.204952 0.754191 0.612185 0.030 Uiso 1 1 calc R U . . .
O1 O 0.8992(15) 0.5767(8) 0.5112(6) 0.0246(18) Uani 1 1 d . . . . .
O9 O 1.3302(16) 0.6021(7) 0.5344(7) 0.030(2) Uani 1 1 d . . . . .
H9A H 1.410590 0.656134 0.550048 0.046 Uiso 1 1 d R U . . .
H9B H 1.369003 0.601946 0.495584 0.046 Uiso 1 1 d R U . . .
C6 C 0.9192(18) 0.4636(9) 0.7110(7) 0.025(2) Uani 1 1 d . . . . .
H6A H 0.808124 0.448837 0.741285 0.030 Uiso 1 1 calc R U . . .
H6B H 1.028484 0.512669 0.726617 0.030 Uiso 1 1 calc R U . . .
C5 C 1.0232(19) 0.3777(9) 0.6956(8) 0.024(2) Uani 1 1 d . . . . .
O3 O 0.7361(16) 0.4339(7) 0.5666(6) 0.0246(18) Uani 1 1 d . U . . .
C7 C 1.2200(16) 0.6477(8) 0.6684(7) 0.018(2) Uani 1 1 d . . . . .
O6 O 1.0780(18) 0.3254(8) 0.7329(7) 0.032(3) Uani 1 1 d . . . . .
C2 C 0.9360(17) 0.7181(8) 0.5542(8) 0.022(2) Uani 1 1 d . . . . .
H2A H 1.072500 0.758921 0.548133 0.027 Uiso 1 1 calc R U . . .
H2B H 0.809435 0.765837 0.557795 0.027 Uiso 1 1 calc R U . . .
O2 O 0.9005(16) 0.6985(8) 0.4626(6) 0.029(2) Uani 1 1 d . . . . .
C10 C 0.7636(18) 0.6562(9) 0.6255(7) 0.027(3) Uani 1 1 d . . . . .
H10A H 0.661323 0.622886 0.597915 0.032 Uiso 1 1 calc R U . . .
H10B H 0.701438 0.723881 0.634871 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7742(19) 0.5997(9) 0.6740(7) 0.027(2) Uani 1 1 d . . . . .
H9C H 0.889239 0.629274 0.699513 0.032 Uiso 1 1 calc R U . . .
H9D H 0.629640 0.604940 0.694257 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6374(19) 0.4528(10) 0.6547(8) 0.027(2) Uani 1 1 d . U . . .
H4A H 0.510913 0.489720 0.672217 0.033 Uiso 1 1 calc R U . . .
H4B H 0.646485 0.385419 0.673539 0.033 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
La1 O4 2.43(3) 1_655 ?
La1 N1 2.81(2) . ?
La1 O7 2.426(17) . ?
La1 N2 2.82(2) . ?
La1 O5 2.514(18) . ?
La1 O1 2.53(2) 5_766 ?
La1 O1 2.523(18) . ?
La1 O9 2.616(19) . ?
La1 O3 2.46(3) . ?
La1 O2 2.91(2) 5_766 ?
C3 O4 1.19(2) . ?
C3 O3 1.25(2) . ?
C3 C4 1.52(3) . ?
N1 C8 1.46(2) . ?
N1 C2 1.42(2) . ?
N1 C10 1.42(2) . ?
O8 C7 1.22(2) . ?
O7 C7 1.210(18) . ?
N2 C6 1.44(2) . ?
N2 C9 1.451(19) . ?
N2 C4 1.44(2) . ?
C1 O1 1.19(2) . ?
C1 C2 1.49(3) . ?
C1 O2 1.29(2) . ?
O5 C5 1.26(2) . ?
C8 H8A 1.0910 . ?
C8 H8B 1.0910 . ?
C8 C7 1.49(2) . ?
O9 H9A 1.0283 . ?
O9 H9B 1.0277 . ?
C6 H6A 1.0910 . ?
C6 H6B 1.0910 . ?
C6 C5 1.48(2) . ?
C5 O6 1.27(2) . ?
C2 H2A 1.0910 . ?
C2 H2B 1.0910 . ?
C10 H10A 1.0910 . ?
C10 H10B 1.0910 . ?
C10 C9 1.49(2) . ?
C9 H9C 1.0910 . ?
C9 H9D 1.0910 . ?
C4 H4A 1.0910 . ?
C4 H4B 1.0910 . ?

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 N1 129.4(4) 1_655 . ?
O4 La1 N2 123.3(6) 1_655 . ?
O4 La1 O5 73.6(5) 1_655 . ?
O4 La1 O1 134.2(5) 1_655 . ?
O4 La1 O1 83.1(5) 1_655 5_766 ?
O4 La1 O9 73.3(7) 1_655 . ?
O4 La1 O3 138.3(6) 1_655 . ?
O4 La1 O2 68.2(4) 1_655 5_766 ?
N1 La1 N2 65.5(4) . . ?
N1 La1 O2 161.1(4) . 5_766 ?
O7 La1 O4 76.6(6) . 1_655 ?
O7 La1 N1 61.3(5) . . ?
O7 La1 N2 67.1(7) . . ?
O7 La1 O5 80.7(6) . . ?
O7 La1 O1 119.3(6) . . ?
O7 La1 O1 151.5(5) . 5_766 ?
O7 La1 O9 77.5(6) . . ?
O7 La1 O3 130.3(5) . . ?
O7 La1 O2 137.0(4) . 5_766 ?
N2 La1 O2 113.2(4) . 5_766 ?
O5 La1 N1 121.5(6) . . ?
O5 La1 N2 59.1(5) . . ?
O5 La1 O1 112.6(6) . 5_766 ?
O5 La1 O1 146.5(5) . . ?
O5 La1 O9 143.7(5) . . ?
O5 La1 O2 66.5(6) . 5_766 ?
O1 La1 N1 60.4(5) . . ?
O1 La1 N1 122.1(5) 5_766 . ?
O1 La1 N2 141.4(5) 5_766 . ?
O1 La1 N2 101.8(7) . . ?
O1 La1 O1 63.5(6) . 5_766 ?
O1 La1 O9 69.7(7) . . ?
O1 La1 O9 77.6(5) 5_766 . ?
O1 La1 O2 46.2(4) 5_766 5_766 ?
O1 La1 O2 103.1(5) . 5_766 ?
O9 La1 N1 71.3(6) . . ?
O9 La1 N2 133.4(5) . . ?
O9 La1 O2 113.4(5) . 5_766 ?
O3 La1 N1 92.0(6) . . ?
O3 La1 N2 63.7(7) . . ?
O3 La1 O5 80.0(5) . . ?
O3 La1 O1 77.9(5) . 5_766 ?
O3 La1 O1 66.5(6) . . ?
O3 La1 O9 135.8(5) . . ?
O3 La1 O2 71.9(4) . 5_766 ?
O4 C3 O3 125.5(19) . . ?
O4 C3 C4 116.2(15) . . ?
O3 C3 C4 117.7(14) . . ?
C3 O4 La1 143.3(12) . 1_455 ?
C8 N1 La1 109.9(9) . . ?
C2 N1 La1 110.1(11) . . ?
C2 N1 C8 109.9(12) . . ?
C10 N1 La1 104.2(8) . . ?
C10 N1 C8 112.5(16) . . ?
C10 N1 C2 110.2(11) . . ?
C7 O7 La1 132.4(11) . . ?
C6 N2 La1 107.8(10) . . ?
C6 N2 C9 111.5(13) . . ?
C6 N2 C4 110.3(13) . . ?
C9 N2 La1 108.5(9) . . ?
C4 N2 La1 108.7(12) . . ?
C4 N2 C9 109.8(12) . . ?
O1 C1 C2 121.2(17) . . ?
O1 C1 O2 121.3(17) . . ?
O2 C1 C2 117.2(14) . . ?
C5 O5 La1 123.2(10) . . ?
N1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
N1 C8 C7 113.1(12) . . ?
H8A C8 H8B 107.8 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
La1 O1 La1 116.5(6) . 5_766 ?
C1 O1 La1 124.1(12) . . ?
C1 O1 La1 106.8(13) . 5_766 ?
La1 O9 H9A 129.2 . . ?
La1 O9 H9B 126.3 . . ?
H9A O9 H9B 104.5 . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
N2 C6 C5 109.5(15) . . ?
H6A C6 H6B 108.2 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
O5 C5 C6 120.5(14) . . ?
O5 C5 O6 123.5(14) . . ?
O6 C5 C6 115.8(17) . . ?
C3 O3 La1 128.1(13) . . ?
O8 C7 C8 118.7(13) . . ?
O7 C7 O8 123.3(14) . . ?
O7 C7 C8 118.0(15) . . ?
N1 C2 C1 113.5(12) . . ?
N1 C2 H2A 108.9 . . ?
N1 C2 H2B 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C1 O2 La1 85.6(9) . 5_766 ?
N1 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
N1 C10 C9 112.4(11) . . ?
H10A C10 H10B 107.8 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
N2 C9 C10 115.2(15) . . ?
N2 C9 H9C 108.5 . . ?
N2 C9 H9D 108.5 . . ?
C10 C9 H9C 108.5 . . ?
C10 C9 H9D 108.5 . . ?
H9C C9 H9D 107.5 . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
N2 C4 C3 116.1(14) . . ?
N2 C4 H4A 108.3 . . ?
N2 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?

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 N1 C8 C7 -25.1(16) . . . . ?
La1 N1 C2 C1 23.9(12) . . . . ?
La1 N1 C10 C9 59.1(14) . . . . ?
La1 O7 C7 O8 179.1(12) . . . . ?
La1 O7 C7 C8 -4(2) . . . . ?
La1 N2 C6 C5 -41.9(11) . . . . ?
La1 N2 C9 C10 34.0(13) . . . . ?
La1 N2 C4 C3 -23.2(14) . . . . ?
La1 O5 C5 C6 20.7(17) . . . . ?
La1 O5 C5 O6 -154.7(11) . . . . ?
O4 C3 O3 La1 171.5(12) . . . . ?
O4 C3 C4 N2 -160.0(13) . . . . ?
N1 C8 C7 O8 -161.5(14) . . . . ?
N1 C8 C7 O7 22(2) . . . . ?
N1 C10 C9 N2 -69.2(16) . . . . ?
N2 C6 C5 O5 19.5(17) . . . . ?
N2 C6 C5 O6 -164.8(12) . . . . ?
C8 N1 C2 C1 145.0(11) . . . . ?
C8 N1 C10 C9 -59.8(16) . . . . ?
O1 C1 C2 N1 -1.7(17) . . . . ?
O1 C1 O2 La1 -3.7(12) . . . 5_766 ?
C6 N2 C9 C10 152.7(12) . . . . ?
C6 N2 C4 C3 -141.2(14) . . . . ?
O3 C3 O4 La1 -116(2) . . . 1_455 ?
O3 C3 C4 N2 28.4(19) . . . . ?
C2 N1 C8 C7 -146.4(13) . . . . ?
C2 N1 C10 C9 177.2(13) . . . . ?
C2 C1 O1 La1 -27.7(18) . . . . ?
C2 C1 O1 La1 -167.9(9) . . . 5_766 ?
C2 C1 O2 La1 168.9(10) . . . 5_766 ?
O2 C1 O1 La1 144.6(11) . . . . ?
O2 C1 O1 La1 4.5(14) . . . 5_766 ?
O2 C1 C2 N1 -174.3(11) . . . . ?
C10 N1 C8 C7 90.4(15) . . . . ?
C10 N1 C2 C1 -90.5(14) . . . . ?
C9 N2 C6 C5 -160.9(11) . . . . ?
C9 N2 C4 C3 95.4(16) . . . . ?
C4 C3 O4 La1 73(2) . . . 1_455 ?
C4 C3 O3 La1 -17.8(19) . . . . ?
C4 N2 C6 C5 76.7(16) . . . . ?
C4 N2 C9 C10 -84.7(16) . . . . ?

_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 3.592
_oxdiff_exptl_absorpt_empirical_full_min 0.464
