# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_HNU-82
_database_code_depnum_ccdc_archive 'CCDC 2225974'
loop_
_audit_author_name
_audit_author_address
'Qi Zhou'
;Hainan University
China
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_audit_creation_date             2022-12-12
_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        HNU-82
_chemical_formula_moiety         'C21 H16 N O8 Tb, 3(H2 O), C3 H7 N O'
_chemical_formula_sum            'C24 H29 N2 O12 Tb'
_chemical_formula_weight         696.41
_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 0.0181 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'
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'
Tb Tb -9.1472 9.1891 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.2557(5)
_cell_length_b                   12.8698(6)
_cell_length_c                   23.7286(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.905(2)
_cell_angle_gamma                90
_cell_volume                     2816.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      74.56
_cell_measurement_theta_min      3.91
_shelx_estimated_absorpt_T_max   0.358
_shelx_estimated_absorpt_T_min   0.307
_exptl_absorpt_coefficient_mu    12.907
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0056
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1442 before and 0.0833 after correction.
The Ratio of minimum to maximum transmission is 0.0642.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35794
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.646
_diffrn_reflns_theta_min         3.911
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5391
_reflns_number_total             5753
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.846
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5753
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1124P)²+2.7402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1616
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H00D-H00F
 2.1 with sigma of 0.02
 H00A-H00E
 2.1 with sigma of 0.02
 Tb01-H00C \\sim Tb01-H00D
 with sigma of 0.02
2.a Free rotating group:
 O008(H00C,H00D), O00A(H00E,H00F), O00B(H00G,H00H), O00K(H00I,H00K)
2.b Rotating group:
 O007(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011)
2.d Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C013(H01D,H01E,H01F)
;
_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
Tb01 Tb 0.24303(3) -0.01690(2) 0.52089(2) 0.03290(15) Uani 1 1 d D . . . .
O002 O 0.3862(4) 0.1256(3) 0.54463(14) 0.0384(7) Uani 1 1 d . . . . .
O003 O 0.6562(4) 0.5886(3) 0.92744(14) 0.0365(7) Uani 1 1 d . . . . .
O004 O 0.9363(4) 0.8984(3) 0.51527(14) 0.0392(7) Uani 1 1 d . . . . .
O005 O 0.5790(4) 0.1346(3) 0.49475(14) 0.0385(7) Uani 1 1 d . . . . .
O006 O 1.1364(4) 0.8309(3) 0.55704(15) 0.0422(7) Uani 1 1 d . . . . .
O007 O 0.4016(4) -0.0587(3) 0.60941(15) 0.0396(7) Uani 1 1 d . . . . .
H00A H 0.399126 -0.007481 0.633320 0.059 Uiso 1 1 d DR U . . .
H00B H 0.491986 -0.061662 0.601707 0.059 Uiso 1 1 d R U . . .
O008 O 0.1284(4) 0.0505(3) 0.59905(15) 0.0441(8) Uani 1 1 d G . . . .
H00C H 0.040571 0.074675 0.598513 0.066 Uiso 1 1 d DG U . . .
H00D H 0.157142 0.045013 0.634800 0.066 Uiso 1 1 d DG U . . .
O009 O 0.8247(4) 0.4681(3) 0.92783(16) 0.0397(8) Uani 1 1 d . . . . .
O00A O 0.2901(6) 0.0472(4) 0.70072(19) 0.0613(11) Uani 1 1 d G . . . .
H00E H 0.376107 0.035595 0.717436 0.092 Uiso 1 1 d DG U . . .
H00F H 0.264049 0.110580 0.707824 0.092 Uiso 1 1 d DG U . . .
O00B O 1.3454(5) 0.7177(4) 0.6271(2) 0.0637(11) Uani 1 1 d G . . . .
H00G H 1.409243 0.767477 0.628445 0.095 Uiso 1 1 d G U . . .
H00H H 1.264355 0.739863 0.609839 0.095 Uiso 1 1 d G U . . .
N00C N 0.6921(6) 0.5240(3) 0.66098(19) 0.0414(10) Uani 1 1 d . . . . .
C00D C 0.5558(5) 0.2589(4) 0.5666(2) 0.0357(9) Uani 1 1 d . . . . .
C00E C 1.0002(6) 0.8341(4) 0.54850(19) 0.0361(9) Uani 1 1 d . . . . .
N00F N 0.3354(7) -0.0787(4) 0.8902(2) 0.0617(14) Uani 1 1 d . . . . .
C00G C 0.6482(6) 0.4345(4) 0.6293(2) 0.0378(10) Uani 1 1 d . . . . .
O00H O 0.3303(8) -0.0828(4) 0.7947(2) 0.0773(15) Uani 1 1 d . . . . .
C00I C 0.9147(5) 0.7578(3) 0.5797(2) 0.0363(9) Uani 1 1 d . . . . .
C00J C 0.5401(6) 0.3697(4) 0.6483(2) 0.0404(10) Uani 1 1 d . . . . .
H00J H 0.498299 0.385231 0.682523 0.049 Uiso 1 1 calc R U . . .
O00K O 0.2282(9) 0.2236(4) 0.7585(2) 0.0846(17) Uani 1 1 d G . . . .
H00I H 0.216992 0.223641 0.794560 0.127 Uiso 1 1 d G U . . .
H00K H 0.254396 0.285280 0.748319 0.127 Uiso 1 1 d G U . . .
C00L C 0.4952(6) 0.2836(4) 0.6171(2) 0.0396(10) Uani 1 1 d . . . . .
H00L H 0.421794 0.240138 0.629945 0.048 Uiso 1 1 calc R U . . .
C00M C 0.5046(5) 0.1662(3) 0.53324(19) 0.0353(9) Uani 1 1 d . . . . .
C00N C 0.7639(6) 0.6058(3) 0.6349(2) 0.0369(9) Uani 1 1 d . . . . .
C00O C 0.6983(6) 0.5227(4) 0.7212(2) 0.0376(11) Uani 1 1 d . . . . .
C00P C 0.7772(6) 0.7251(4) 0.5574(2) 0.0389(10) Uani 1 1 d . . . . .
H00P H 0.734832 0.754700 0.523219 0.047 Uiso 1 1 calc R U . . .
C00Q C 0.7103(6) 0.4093(4) 0.5797(2) 0.0408(10) Uani 1 1 d . . . . .
H00Q H 0.784401 0.452083 0.566888 0.049 Uiso 1 1 calc R U . . .
C00R C 0.7207(6) 0.5265(4) 0.8384(2) 0.0371(10) Uani 1 1 d . . . . .
C00S C 0.8966(6) 0.6420(4) 0.6589(2) 0.0418(10) Uani 1 1 d . . . . .
H00S H 0.935878 0.615416 0.694316 0.050 Uiso 1 1 calc R U . . .
C00T C 0.6647(6) 0.3220(4) 0.5490(2) 0.0403(10) Uani 1 1 d . . . . .
H00T H 0.708580 0.305209 0.515458 0.048 Uiso 1 1 calc R U . . .
C00U C 0.6629(6) 0.6111(4) 0.8078(2) 0.0416(10) Uani 1 1 d . . . . .
H00U H 0.631044 0.670431 0.827072 0.050 Uiso 1 1 calc R U . . .
C00V C 0.6518(6) 0.6093(4) 0.7494(2) 0.0424(11) Uani 1 1 d . . . . .
H00V H 0.612302 0.667203 0.728527 0.051 Uiso 1 1 calc R U . . .
C00W C 0.7539(6) 0.4367(4) 0.7515(2) 0.0415(11) Uani 1 1 d . . . . .
H00W H 0.784199 0.376991 0.732117 0.050 Uiso 1 1 calc R U . . .
C00X C 0.7346(6) 0.5282(4) 0.9013(2) 0.0355(10) Uani 1 1 d . . . . .
C00Y C 0.9722(6) 0.7174(4) 0.6311(2) 0.0418(10) Uani 1 1 d . . . . .
H00Y H 1.063524 0.741330 0.647413 0.050 Uiso 1 1 calc R U . . .
C00Z C 0.7644(6) 0.4392(4) 0.8101(2) 0.0411(10) Uani 1 1 d . . . . .
H00Z H 0.801812 0.380689 0.830980 0.049 Uiso 1 1 calc R U . . .
C010 C 0.7030(6) 0.6499(4) 0.5849(2) 0.0395(10) Uani 1 1 d . . . . .
H010 H 0.609715 0.628203 0.569510 0.047 Uiso 1 1 calc R U . . .
C011 C 0.3072(9) -0.0402(5) 0.8392(3) 0.0617(17) Uani 1 1 d . . . . .
H011 H 0.264903 0.027036 0.836497 0.074 Uiso 1 1 calc R U . . .
C012 C 0.3948(9) -0.1830(6) 0.8992(4) 0.0716(18) Uani 1 1 d . . . . .
H01A H 0.322070 -0.227840 0.914501 0.107 Uiso 1 1 calc R U . . .
H01B H 0.481383 -0.179855 0.925959 0.107 Uiso 1 1 calc R U . . .
H01C H 0.420890 -0.211359 0.863082 0.107 Uiso 1 1 calc R U . . .
C013 C 0.2927(16) -0.0236(7) 0.9394(4) 0.095(3) Uani 1 1 d . . . . .
H01D H 0.377686 -0.013358 0.966374 0.142 Uiso 1 1 calc R U . . .
H01E H 0.219641 -0.064224 0.957258 0.142 Uiso 1 1 calc R U . . .
H01F H 0.251921 0.044136 0.927723 0.142 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
Tb01 O002 2.304(3) . ?
Tb01 O003 2.472(3) 4_565 ?
Tb01 O004 2.361(4) 3_666 ?
Tb01 O005 2.291(3) 3_656 ?
Tb01 O006 2.385(3) 1_445 ?
Tb01 O007 2.516(4) . ?
Tb01 O008 2.378(4) . ?
Tb01 O009 2.475(4) 4_565 ?
Tb01 C00X 2.837(5) 4_565 ?
O002 C00M 1.264(6) . ?
O003 C00X 1.262(6) . ?
O004 C00E 1.255(6) . ?
O005 C00M 1.258(6) . ?
O006 C00E 1.261(6) . ?
O007 H00A 0.8709 . ?
O007 H00B 0.8720 . ?
O008 H00C 0.8698 . ?
O008 H00D 0.8699 . ?
O009 C00X 1.265(7) . ?
O00A H00E 0.8712 . ?
O00A H00F 0.8708 . ?
O00B H00G 0.8705 . ?
O00B H00H 0.8711 . ?
N00C C00G 1.416(6) . ?
N00C C00N 1.416(6) . ?
N00C C00O 1.425(7) . ?
C00D C00L 1.401(7) . ?
C00D C00M 1.488(6) . ?
C00D C00T 1.386(7) . ?
C00E C00I 1.497(7) . ?
N00F C011 1.314(9) . ?
N00F C012 1.460(10) . ?
N00F C013 1.448(11) . ?
C00G C00J 1.407(7) . ?
C00G C00Q 1.390(7) . ?
O00H C011 1.223(9) . ?
C00I C00P 1.401(7) . ?
C00I C00Y 1.389(7) . ?
C00J H00J 0.9500 . ?
C00J C00L 1.378(7) . ?
O00K H00I 0.8696 . ?
O00K H00K 0.8701 . ?
C00L H00L 0.9500 . ?
C00N C00S 1.390(7) . ?
C00N C010 1.390(7) . ?
C00O C00V 1.387(7) . ?
C00O C00W 1.394(7) . ?
C00P H00P 0.9500 . ?
C00P C010 1.382(7) . ?
C00Q H00Q 0.9500 . ?
C00Q C00T 1.384(7) . ?
C00R C00U 1.390(7) . ?
C00R C00X 1.487(7) . ?
C00R C00Z 1.388(7) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.395(7) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00V 1.381(7) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.386(7) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?

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
O002 Tb01 O003 130.72(11) . 4_565 ?
O002 Tb01 O004 86.91(12) . 3_666 ?
O002 Tb01 O006 144.35(12) . 1_445 ?
O002 Tb01 O007 71.56(12) . . ?
O002 Tb01 O008 78.72(13) . . ?
O002 Tb01 O009 78.64(12) . 4_565 ?
O002 Tb01 C00X 104.56(13) . 4_565 ?
O003 Tb01 O007 142.29(11) 4_565 . ?
O003 Tb01 O009 52.77(12) 4_565 4_565 ?
O003 Tb01 C00X 26.38(13) 4_565 4_565 ?
O004 Tb01 O003 75.56(12) 3_666 4_565 ?
O004 Tb01 O006 111.21(12) 3_666 1_445 ?
O004 Tb01 O007 141.56(12) 3_666 . ?
O004 Tb01 O008 72.61(12) 3_666 . ?
O004 Tb01 O009 76.74(12) 3_666 4_565 ?
O004 Tb01 C00X 73.21(13) 3_666 4_565 ?
O005 Tb01 O002 99.19(12) 3_656 . ?
O005 Tb01 O003 77.94(12) 3_656 4_565 ?
O005 Tb01 O004 149.44(12) 3_656 3_666 ?
O005 Tb01 O006 80.82(12) 3_656 1_445 ?
O005 Tb01 O007 67.53(12) 3_656 . ?
O005 Tb01 O008 137.93(13) 3_656 . ?
O005 Tb01 O009 75.22(12) 3_656 4_565 ?
O005 Tb01 C00X 76.27(13) 3_656 4_565 ?
O006 Tb01 O003 84.46(12) 1_445 4_565 ?
O006 Tb01 O007 75.77(12) 1_445 . ?
O006 Tb01 O009 134.14(12) 1_445 4_565 ?
O006 Tb01 C00X 109.93(13) 1_445 4_565 ?
O007 Tb01 C00X 142.06(13) . 4_565 ?
O008 Tb01 O003 134.71(12) . 4_565 ?
O008 Tb01 O006 78.07(14) . 1_445 ?
O008 Tb01 O007 72.18(12) . . ?
O008 Tb01 O009 142.54(14) . 4_565 ?
O008 Tb01 C00X 145.42(14) . 4_565 ?
O009 Tb01 O007 126.74(12) 4_565 . ?
O009 Tb01 C00X 26.45(14) 4_565 4_565 ?
C00M O002 Tb01 140.1(3) . . ?
C00X O003 Tb01 93.2(3) . 4_666 ?
C00E O004 Tb01 158.9(3) . 3_666 ?
C00M O005 Tb01 141.0(3) . 3_656 ?
C00E O006 Tb01 110.7(3) . 1_665 ?
Tb01 O007 H00A 109.6 . . ?
Tb01 O007 H00B 109.6 . . ?
H00A O007 H00B 104.5 . . ?
Tb01 O008 H00C 126.7 . . ?
Tb01 O008 H00D 127.7 . . ?
H00C O008 H00D 104.5 . . ?
C00X O009 Tb01 92.9(3) . 4_666 ?
H00E O00A H00F 109.3 . . ?
H00G O00B H00H 109.3 . . ?
C00G N00C C00O 120.5(4) . . ?
C00N N00C C00G 119.8(4) . . ?
C00N N00C C00O 117.9(4) . . ?
C00L C00D C00M 120.3(4) . . ?
C00T C00D C00L 118.6(4) . . ?
C00T C00D C00M 121.1(4) . . ?
O004 C00E O006 122.3(4) . . ?
O004 C00E C00I 120.2(5) . . ?
O006 C00E C00I 117.6(4) . . ?
C011 N00F C012 121.5(6) . . ?
C011 N00F C013 120.8(7) . . ?
C013 N00F C012 117.3(6) . . ?
C00J C00G N00C 119.4(4) . . ?
C00Q C00G N00C 121.3(5) . . ?
C00Q C00G C00J 119.3(4) . . ?
C00P C00I C00E 120.8(4) . . ?
C00Y C00I C00E 120.1(4) . . ?
C00Y C00I C00P 119.2(4) . . ?
C00G C00J H00J 120.2 . . ?
C00L C00J C00G 119.7(5) . . ?
C00L C00J H00J 120.2 . . ?
H00I O00K H00K 109.5 . . ?
C00D C00L H00L 119.4 . . ?
C00J C00L C00D 121.1(5) . . ?
C00J C00L H00L 119.4 . . ?
O002 C00M C00D 117.4(4) . . ?
O005 C00M O002 124.1(4) . . ?
O005 C00M C00D 118.4(4) . . ?
C00S C00N N00C 120.1(5) . . ?
C010 C00N N00C 120.4(5) . . ?
C010 C00N C00S 119.6(4) . . ?
C00V C00O N00C 119.1(5) . . ?
C00V C00O C00W 120.4(5) . . ?
C00W C00O N00C 120.5(5) . . ?
C00I C00P H00P 119.9 . . ?
C010 C00P C00I 120.3(5) . . ?
C010 C00P H00P 119.9 . . ?
C00G C00Q H00Q 119.8 . . ?
C00T C00Q C00G 120.3(5) . . ?
C00T C00Q H00Q 119.8 . . ?
C00U C00R C00X 120.7(4) . . ?
C00Z C00R C00U 119.8(5) . . ?
C00Z C00R C00X 119.6(5) . . ?
C00N C00S H00S 120.0 . . ?
C00N C00S C00Y 120.0(5) . . ?
C00Y C00S H00S 120.0 . . ?
C00D C00T H00T 119.5 . . ?
C00Q C00T C00D 120.9(5) . . ?
C00Q C00T H00T 119.5 . . ?
C00R C00U H00U 119.9 . . ?
C00V C00U C00R 120.2(5) . . ?
C00V C00U H00U 119.9 . . ?
C00O C00V H00V 120.1 . . ?
C00U C00V C00O 119.9(5) . . ?
C00U C00V H00V 120.1 . . ?
C00O C00W H00W 120.3 . . ?
C00Z C00W C00O 119.4(5) . . ?
C00Z C00W H00W 120.3 . . ?
O003 C00X Tb01 60.5(3) . 4_666 ?
O003 C00X O009 120.9(5) . . ?
O003 C00X C00R 119.9(5) . . ?
O009 C00X Tb01 60.6(3) . 4_666 ?
O009 C00X C00R 119.2(4) . . ?
C00R C00X Tb01 174.9(3) . 4_666 ?
C00I C00Y C00S 120.4(5) . . ?
C00I C00Y H00Y 119.8 . . ?
C00S C00Y H00Y 119.8 . . ?
C00R C00Z H00Z 119.8 . . ?
C00W C00Z C00R 120.4(5) . . ?
C00W C00Z H00Z 119.8 . . ?
C00N C010 H010 119.8 . . ?
C00P C010 C00N 120.4(5) . . ?
C00P C010 H010 119.8 . . ?
N00F C011 H011 116.9 . . ?
O00H C011 N00F 126.2(7) . . ?
O00H C011 H011 116.9 . . ?
N00F C012 H01A 109.5 . . ?
N00F C012 H01B 109.5 . . ?
N00F C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
N00F C013 H01D 109.5 . . ?
N00F C013 H01E 109.5 . . ?
N00F C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?

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
Tb01 O002 C00M O005 7.8(8) . . . . ?
Tb01 O002 C00M C00D -174.1(3) . . . . ?
Tb01 O003 C00X O009 -5.3(5) 4_666 . . . ?
Tb01 O003 C00X C00R 174.2(4) 4_666 . . . ?
Tb01 O004 C00E O006 -143.2(7) 3_666 . . . ?
Tb01 O004 C00E C00I 36.7(11) 3_666 . . . ?
Tb01 O005 C00M O002 -87.1(6) 3_656 . . . ?
Tb01 O005 C00M C00D 94.7(5) 3_656 . . . ?
Tb01 O006 C00E O004 13.6(5) 1_665 . . . ?
Tb01 O006 C00E C00I -166.3(3) 1_665 . . . ?
Tb01 O009 C00X O003 5.2(5) 4_666 . . . ?
Tb01 O009 C00X C00R -174.2(4) 4_666 . . . ?
O004 C00E C00I C00P 27.2(7) . . . . ?
O004 C00E C00I C00Y -153.7(5) . . . . ?
O006 C00E C00I C00P -152.9(5) . . . . ?
O006 C00E C00I C00Y 26.2(7) . . . . ?
N00C C00G C00J C00L 178.8(5) . . . . ?
N00C C00G C00Q C00T -179.3(5) . . . . ?
N00C C00N C00S C00Y 175.4(5) . . . . ?
N00C C00N C010 C00P -175.8(5) . . . . ?
N00C C00O C00V C00U -177.2(5) . . . . ?
N00C C00O C00W C00Z 177.3(5) . . . . ?
C00E C00I C00P C010 176.1(5) . . . . ?
C00E C00I C00Y C00S -176.5(5) . . . . ?
C00G N00C C00N C00S -126.3(5) . . . . ?
C00G N00C C00N C010 53.1(7) . . . . ?
C00G N00C C00O C00V -139.9(6) . . . . ?
C00G N00C C00O C00W 41.7(8) . . . . ?
C00G C00J C00L C00D 0.3(8) . . . . ?
C00G C00Q C00T C00D 0.6(8) . . . . ?
C00I C00P C010 C00N -0.1(8) . . . . ?
C00J C00G C00Q C00T 0.9(8) . . . . ?
C00L C00D C00M O002 15.4(7) . . . . ?
C00L C00D C00M O005 -166.3(4) . . . . ?
C00L C00D C00T C00Q -1.7(8) . . . . ?
C00M C00D C00L C00J -179.3(5) . . . . ?
C00M C00D C00T C00Q 178.9(5) . . . . ?
C00N N00C C00G C00J -160.1(5) . . . . ?
C00N N00C C00G C00Q 20.0(8) . . . . ?
C00N N00C C00O C00V 55.6(7) . . . . ?
C00N N00C C00O C00W -122.8(6) . . . . ?
C00N C00S C00Y C00I 0.9(8) . . . . ?
C00O N00C C00G C00J 35.7(8) . . . . ?
C00O N00C C00G C00Q -144.2(5) . . . . ?
C00O N00C C00N C00S 38.3(7) . . . . ?
C00O N00C C00N C010 -142.2(5) . . . . ?
C00O C00W C00Z C00R -0.2(8) . . . . ?
C00P C00I C00Y C00S 2.7(8) . . . . ?
C00Q C00G C00J C00L -1.4(8) . . . . ?
C00R C00U C00V C00O 0.0(8) . . . . ?
C00S C00N C010 C00P 3.7(8) . . . . ?
C00T C00D C00L C00J 1.2(8) . . . . ?
C00T C00D C00M O002 -165.1(5) . . . . ?
C00T C00D C00M O005 13.2(7) . . . . ?
C00U C00R C00X O003 22.2(7) . . . . ?
C00U C00R C00X O009 -158.3(5) . . . . ?
C00U C00R C00Z C00W 1.4(8) . . . . ?
C00V C00O C00W C00Z -1.1(8) . . . . ?
C00W C00O C00V C00U 1.2(8) . . . . ?
C00X C00R C00U C00V 179.3(5) . . . . ?
C00X C00R C00Z C00W -179.2(5) . . . . ?
C00Y C00I C00P C010 -3.1(7) . . . . ?
C00Z C00R C00U C00V -1.3(8) . . . . ?
C00Z C00R C00X O003 -157.1(5) . . . . ?
C00Z C00R C00X O009 22.3(7) . . . . ?
C010 C00N C00S C00Y -4.1(8) . . . . ?
C012 N00F C011 O00H -2.6(13) . . . . ?
C013 N00F C011 O00H -175.3(10) . . . . ?

_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_HNU-83
_database_code_depnum_ccdc_archive 'CCDC 2225976'
loop_
_audit_author_name
_audit_author_address
'Qi Zhou'
;Hainan University
China
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_audit_creation_date             2022-12-12
_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        HNU-83
_chemical_formula_moiety         'C21 H16 Eu N O8, 3(H2 O), C3 H7 N O'
_chemical_formula_sum            'C24 H29 Eu N2 O12'
_chemical_formula_weight         689.45
_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 0.0181 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'
Eu Eu -8.9294 11.1857 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.2570(2)
_cell_length_b                   12.8401(3)
_cell_length_c                   23.8208(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.6330(10)
_cell_angle_gamma                90
_cell_volume                     2817.69(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9185
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      74.64
_cell_measurement_theta_min      3.92
_shelx_estimated_absorpt_T_max   0.289
_shelx_estimated_absorpt_T_min   0.242
_exptl_absorpt_coefficient_mu    16.492
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0055
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1523 before and 0.0770 after correction.
The Ratio of minimum to maximum transmission is 0.0631.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30521
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.660
_diffrn_reflns_theta_min         3.915
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5476
_reflns_number_total             5754
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.695
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5754
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1204P)²+1.0164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1546
_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. Restrained distances
 H00B-H7A
 2.1 with sigma of 0.02
 Eu01-H00A \\sim Eu01-H00B
 with sigma of 0.02
3.a Free rotating group:
 O002(H00A,H00B), O00A(H00E,H00F), O7(H7A,H7B), O8(H8A,H8B)
3.b Rotating group:
 O007(H00C,H00D)
3.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00S(H00S),
 C00T(H00T), C00U(H00U), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011)
3.d Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C013(H01D,H01E,H01F)
;
_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
Eu01 Eu 0.73926(2) 0.01906(2) 0.52029(2) 0.02777(14) Uani 1 1 d D . . . .
O002 O 0.6292(4) -0.0488(3) 0.60009(14) 0.0415(7) Uani 1 1 d G . . . .
H00A H 0.544295 -0.077905 0.599846 0.062 Uiso 1 1 d DG U . . .
H00B H 0.666498 -0.053561 0.634994 0.062 Uiso 1 1 d DG U . . .
O003 O 0.9229(3) 0.1351(2) 0.50464(12) 0.0345(6) Uani 1 1 d . . . . .
O004 O 0.8467(3) 0.5914(2) 0.07434(12) 0.0334(6) Uani 1 1 d . . . . .
O005 O 1.1156(3) 0.1258(2) 0.45601(13) 0.0359(6) Uani 1 1 d . . . . .
O006 O 0.5542(3) 0.8989(2) 0.48300(13) 0.0361(6) Uani 1 1 d . . . . .
O007 O 0.9059(3) 0.0586(2) 0.60954(13) 0.0359(6) Uani 1 1 d . . . . .
H00C H 0.997096 0.054211 0.602407 0.054 Uiso 1 1 d R U . . .
H00D H 0.896927 0.009779 0.634827 0.054 Uiso 1 1 d R U . . .
O008 O 0.6809(4) 0.4688(3) 0.07279(14) 0.0358(7) Uani 1 1 d . . . . .
O009 O 0.3582(3) 0.8242(2) 0.44137(14) 0.0394(7) Uani 1 1 d . . . . .
O00A O 0.1484(5) 0.7185(3) 0.3684(2) 0.0598(10) Uani 1 1 d G . . . .
H00E H 0.223507 0.739433 0.390264 0.090 Uiso 1 1 d G U . . .
H00F H 0.090420 0.772003 0.365766 0.090 Uiso 1 1 d G U . . .
N00C N 0.8116(5) 0.5263(3) 0.33945(18) 0.0372(9) Uani 1 1 d . . . . .
C00D C 0.9475(5) 0.2599(3) 0.43358(18) 0.0335(8) Uani 1 1 d . . . . .
C00E C 0.8556(5) 0.4368(3) 0.37070(18) 0.0346(8) Uani 1 1 d . . . . .
O00F O 0.8344(7) 0.0807(4) 0.7963(2) 0.0733(14) Uani 1 1 d . . . . .
C00G C 0.8390(5) 0.3228(3) 0.45068(18) 0.0363(8) Uani 1 1 d . . . . .
H00G H 0.795382 0.305857 0.483983 0.044 Uiso 1 1 calc R U . . .
C00H C 0.4941(5) 0.8312(3) 0.44997(17) 0.0333(8) Uani 1 1 d . . . . .
C00I C 0.9981(5) 0.1667(3) 0.46714(17) 0.0322(8) Uani 1 1 d . . . . .
N00K N 0.8362(6) 0.0769(4) 0.8908(2) 0.0578(11) Uani 1 1 d . . . . .
C00L C 0.7820(5) 0.5283(3) 0.16240(19) 0.0332(9) Uani 1 1 d . . . . .
C00M C 1.0077(5) 0.2843(3) 0.38395(19) 0.0363(8) Uani 1 1 d . . . . .
H00M H 1.080647 0.240584 0.371310 0.044 Uiso 1 1 calc R U . . .
C00N C 0.9625(5) 0.3718(4) 0.35258(18) 0.0366(8) Uani 1 1 d . . . . .
H00N H 1.004611 0.387291 0.318752 0.044 Uiso 1 1 calc R U . . .
C00O C 0.8044(6) 0.5245(3) 0.2795(2) 0.0336(10) Uani 1 1 d . . . . .
C00P C 0.7206(5) 0.7261(3) 0.44210(18) 0.0363(8) Uani 1 1 d . . . . .
H00P H 0.761442 0.755856 0.476575 0.044 Uiso 1 1 calc R U . . .
C00Q C 0.7378(5) 0.4404(3) 0.19041(18) 0.0362(9) Uani 1 1 d . . . . .
H00Q H 0.700017 0.381801 0.169441 0.043 Uiso 1 1 calc R U . . .
C00R C 0.5830(5) 0.7574(3) 0.41916(18) 0.0339(8) Uani 1 1 d . . . . .
C00S C 0.5273(5) 0.7162(4) 0.36729(19) 0.0396(9) Uani 1 1 d . . . . .
H00S H 0.435721 0.739406 0.350385 0.047 Uiso 1 1 calc R U . . .
C00T C 0.8392(5) 0.6133(3) 0.19326(18) 0.0380(9) Uani 1 1 d . . . . .
H00T H 0.870921 0.672700 0.174109 0.046 Uiso 1 1 calc R U . . .
C00U C 0.7928(5) 0.4105(4) 0.41989(19) 0.0378(9) Uani 1 1 d . . . . .
H00U H 0.718033 0.452966 0.432285 0.045 Uiso 1 1 calc R U . . .
C00V C 0.7695(5) 0.5303(3) 0.1001(2) 0.0338(9) Uani 1 1 d . . . . .
C00W C 0.6036(5) 0.6423(4) 0.34025(19) 0.0395(9) Uani 1 1 d . . . . .
H00W H 0.564662 0.614957 0.304901 0.047 Uiso 1 1 calc R U . . .
C00X C 0.7377(5) 0.6079(3) 0.36489(17) 0.0343(8) Uani 1 1 d . . . . .
C00Y C 0.8504(6) 0.6120(4) 0.2518(2) 0.0400(9) Uani 1 1 d . . . . .
H00Y H 0.889128 0.670283 0.272747 0.048 Uiso 1 1 calc R U . . .
C00Z C 0.7488(5) 0.4383(3) 0.2490(2) 0.0383(9) Uani 1 1 d . . . . .
H00Z H 0.718531 0.378419 0.268173 0.046 Uiso 1 1 calc R U . . .
C010 C 0.7978(5) 0.6528(3) 0.41545(19) 0.0362(9) Uani 1 1 d . . . . .
H010 H 0.891791 0.632668 0.431307 0.043 Uiso 1 1 calc R U . . .
C011 C 0.8088(8) 0.0387(5) 0.8401(3) 0.0571(15) Uani 1 1 d . . . . .
H011 H 0.764826 -0.028176 0.837090 0.069 Uiso 1 1 calc R U . . .
C012 C 0.8990(8) 0.1812(6) 0.9011(3) 0.0685(16) Uani 1 1 d . . . . .
H01A H 0.937081 0.206689 0.866694 0.103 Uiso 1 1 calc R U . . .
H01B H 0.977975 0.177497 0.931623 0.103 Uiso 1 1 calc R U . . .
H01C H 0.823847 0.228931 0.911892 0.103 Uiso 1 1 calc R U . . .
C013 C 0.7899(14) 0.0217(6) 0.9395(3) 0.091(3) Uani 1 1 d . . . . .
H01D H 0.742134 -0.043532 0.927015 0.136 Uiso 1 1 calc R U . . .
H01E H 0.721720 0.065272 0.958040 0.136 Uiso 1 1 calc R U . . .
H01F H 0.874713 0.006385 0.966140 0.136 Uiso 1 1 calc R U . . .
O7 O 0.7974(5) -0.0479(4) 0.70073(16) 0.0557(9) Uani 1 1 d G . . . .
H7A H 0.765589 -0.106693 0.712787 0.084 Uiso 1 1 d DG U . . .
H7B H 0.871951 -0.032800 0.724457 0.084 Uiso 1 1 d G U . . .
O8 O 0.7289(8) -0.2249(4) 0.7566(2) 0.0800(15) Uani 1 1 d G . . . .
H8A H 0.711300 -0.231741 0.791579 0.120 Uiso 1 1 d G U . . .
H8B H 0.726433 -0.288188 0.743418 0.120 Uiso 1 1 d G 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
Eu01 Eu01 4.4672(4) 3_656 ?
Eu01 O002 2.406(3) . ?
Eu01 O003 2.318(3) . ?
Eu01 O004 2.495(3) 2_645 ?
Eu01 O005 2.331(3) 3_756 ?
Eu01 O006 2.907(3) 3_666 ?
Eu01 O006 2.409(3) 1_545 ?
Eu01 O007 2.552(3) . ?
Eu01 O008 2.490(3) 2_645 ?
Eu01 O009 2.421(3) 3_666 ?
Eu01 C00H 3.027(4) 3_666 ?
Eu01 C00V 2.864(5) 2_645 ?
O002 H00A 0.8698 . ?
O002 H00B 0.8705 . ?
O003 C00I 1.253(5) . ?
O004 C00V 1.260(6) . ?
O005 C00I 1.259(5) . ?
O006 C00H 1.264(5) . ?
O007 H00C 0.8789 . ?
O007 H00D 0.8786 . ?
O008 C00V 1.271(6) . ?
O009 C00H 1.257(6) . ?
O00A H00E 0.8699 . ?
O00A H00F 0.8699 . ?
N00C C00E 1.407(6) . ?
N00C C00O 1.422(6) . ?
N00C C00X 1.419(5) . ?
C00D C00G 1.381(6) . ?
C00D C00I 1.489(6) . ?
C00D C00M 1.391(6) . ?
C00E C00N 1.396(6) . ?
C00E C00U 1.400(6) . ?
O00F C011 1.219(9) . ?
C00G H00G 0.9500 . ?
C00G C00U 1.388(6) . ?
C00H C00R 1.495(6) . ?
N00K C011 1.306(9) . ?
N00K C012 1.471(9) . ?
N00K C013 1.459(10) . ?
C00L C00Q 1.393(6) . ?
C00L C00T 1.391(6) . ?
C00L C00V 1.478(6) . ?
C00M H00M 0.9500 . ?
C00M C00N 1.390(6) . ?
C00N H00N 0.9500 . ?
C00O C00Y 1.390(7) . ?
C00O C00Z 1.396(6) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.395(6) . ?
C00P C010 1.374(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C00Z 1.390(6) . ?
C00R C00S 1.395(6) . ?
C00S H00S 0.9500 . ?
C00S C00W 1.380(6) . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.389(6) . ?
C00U H00U 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C00X 1.392(6) . ?
C00X C010 1.400(6) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
O7 H7A 0.8697 . ?
O7 H7B 0.8701 . ?
O8 H8A 0.8698 . ?
O8 H8B 0.8697 . ?

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
O002 Eu01 Eu01 69.12(8) . 3_656 ?
O002 Eu01 O004 136.56(11) . 2_645 ?
O002 Eu01 O006 73.66(11) . 1_545 ?
O002 Eu01 O006 71.67(11) . 3_666 ?
O002 Eu01 O007 71.47(11) . . ?
O002 Eu01 O008 142.68(14) . 2_645 ?
O002 Eu01 O009 78.49(13) . 3_666 ?
O002 Eu01 C00H 71.20(12) . 3_666 ?
O002 Eu01 C00V 146.77(12) . 2_645 ?
O003 Eu01 Eu01 139.73(7) . 3_656 ?
O003 Eu01 O002 137.21(12) . . ?
O003 Eu01 O004 77.85(10) . 2_645 ?
O003 Eu01 O005 97.89(11) . 3_756 ?
O003 Eu01 O006 117.46(9) . 3_666 ?
O003 Eu01 O006 149.13(10) . 1_545 ?
O003 Eu01 O007 67.25(10) . . ?
O003 Eu01 O008 74.74(11) . 2_645 ?
O003 Eu01 O009 80.39(11) . 3_666 ?
O003 Eu01 C00H 100.44(11) . 3_666 ?
O003 Eu01 C00V 75.87(11) . 2_645 ?
O004 Eu01 Eu01 67.89(7) 2_645 3_656 ?
O004 Eu01 O006 68.06(9) 2_645 3_666 ?
O004 Eu01 O007 142.36(10) 2_645 . ?
O004 Eu01 C00H 78.66(10) 2_645 3_666 ?
O004 Eu01 C00V 26.05(12) 2_645 2_645 ?
O005 Eu01 Eu01 120.04(8) 3_756 3_656 ?
O005 Eu01 O002 78.38(12) 3_756 . ?
O005 Eu01 O004 129.86(10) 3_756 2_645 ?
O005 Eu01 O006 144.12(10) 3_756 3_666 ?
O005 Eu01 O006 87.16(10) 3_756 1_545 ?
O005 Eu01 O007 70.73(10) 3_756 . ?
O005 Eu01 O008 78.13(11) 3_756 2_645 ?
O005 Eu01 O009 143.06(11) 3_756 3_666 ?
O005 Eu01 C00H 149.04(11) 3_756 3_666 ?
O005 Eu01 C00V 103.98(12) 3_756 2_645 ?
O006 Eu01 Eu01 36.48(7) 1_545 3_656 ?
O006 Eu01 Eu01 29.52(6) 3_666 3_656 ?
O006 Eu01 O004 75.69(10) 1_545 2_645 ?
O006 Eu01 O006 66.00(11) 1_545 3_666 ?
O006 Eu01 O007 141.65(10) 1_545 . ?
O006 Eu01 O008 76.60(11) 1_545 2_645 ?
O006 Eu01 O009 113.17(10) 1_545 3_666 ?
O006 Eu01 C00H 89.71(11) 1_545 3_666 ?
O006 Eu01 C00H 24.49(10) 3_666 3_666 ?
O006 Eu01 C00V 73.37(11) 1_545 2_645 ?
O007 Eu01 Eu01 135.04(7) . 3_656 ?
O007 Eu01 O006 115.93(9) . 3_666 ?
O007 Eu01 C00H 93.77(10) . 3_666 ?
O007 Eu01 C00V 141.20(12) . 2_645 ?
O008 Eu01 Eu01 98.84(8) 2_645 3_656 ?
O008 Eu01 O004 52.29(10) 2_645 2_645 ?
O008 Eu01 O006 115.35(10) 2_645 3_666 ?
O008 Eu01 O007 125.82(11) 2_645 . ?
O008 Eu01 C00H 130.84(11) 2_645 3_666 ?
O008 Eu01 C00V 26.28(12) 2_645 2_645 ?
O009 Eu01 Eu01 76.95(8) 3_666 3_656 ?
O009 Eu01 O004 86.20(10) 3_666 2_645 ?
O009 Eu01 O006 47.71(10) 3_666 3_666 ?
O009 Eu01 O007 74.80(10) 3_666 . ?
O009 Eu01 O008 134.88(11) 3_666 2_645 ?
O009 Eu01 C00H 23.48(11) 3_666 3_666 ?
O009 Eu01 C00V 111.15(12) 3_666 2_645 ?
C00H Eu01 Eu01 53.49(8) 3_666 3_656 ?
C00V Eu01 Eu01 81.88(9) 2_645 3_656 ?
C00V Eu01 O006 91.16(11) 2_645 3_666 ?
C00V Eu01 C00H 104.57(12) 2_645 3_666 ?
Eu01 O002 H00A 127.1 . . ?
Eu01 O002 H00B 128.4 . . ?
H00A O002 H00B 104.5 . . ?
C00I O003 Eu01 142.2(3) . . ?
C00V O004 Eu01 93.5(3) . 2_655 ?
C00I O005 Eu01 140.4(3) . 3_756 ?
Eu01 O006 Eu01 114.00(11) 1_565 3_666 ?
C00H O006 Eu01 83.1(2) . 3_666 ?
C00H O006 Eu01 157.4(3) . 1_565 ?
Eu01 O007 H00C 109.9 . . ?
Eu01 O007 H00D 109.8 . . ?
H00C O007 H00D 104.2 . . ?
C00V O008 Eu01 93.5(3) . 2_655 ?
C00H O009 Eu01 106.4(3) . 3_666 ?
H00E O00A H00F 104.5 . . ?
C00E N00C C00O 120.0(4) . . ?
C00E N00C C00X 120.2(4) . . ?
C00X N00C C00O 117.6(4) . . ?
C00G C00D C00I 120.8(4) . . ?
C00G C00D C00M 118.8(4) . . ?
C00M C00D C00I 120.4(4) . . ?
C00N C00E N00C 120.1(4) . . ?
C00N C00E C00U 118.7(4) . . ?
C00U C00E N00C 121.1(4) . . ?
C00D C00G H00G 119.5 . . ?
C00D C00G C00U 120.9(4) . . ?
C00U C00G H00G 119.5 . . ?
O006 C00H Eu01 72.5(2) . 3_666 ?
O006 C00H C00R 120.8(4) . . ?
O009 C00H Eu01 50.1(2) . 3_666 ?
O009 C00H O006 121.6(4) . . ?
O009 C00H C00R 117.7(4) . . ?
C00R C00H Eu01 163.3(3) . 3_666 ?
O003 C00I O005 124.5(4) . . ?
O003 C00I C00D 118.4(4) . . ?
O005 C00I C00D 117.1(4) . . ?
C011 N00K C012 122.3(6) . . ?
C011 N00K C013 120.5(6) . . ?
C013 N00K C012 116.9(6) . . ?
C00Q C00L C00V 119.8(4) . . ?
C00T C00L C00Q 119.8(4) . . ?
C00T C00L C00V 120.4(4) . . ?
C00D C00M H00M 119.5 . . ?
C00N C00M C00D 121.0(4) . . ?
C00N C00M H00M 119.5 . . ?
C00E C00N H00N 119.9 . . ?
C00M C00N C00E 120.1(4) . . ?
C00M C00N H00N 119.9 . . ?
C00Y C00O N00C 118.5(4) . . ?
C00Y C00O C00Z 120.5(4) . . ?
C00Z C00O N00C 120.9(4) . . ?
C00R C00P H00P 119.6 . . ?
C010 C00P H00P 119.6 . . ?
C010 C00P C00R 120.8(4) . . ?
C00L C00Q H00Q 120.0 . . ?
C00Z C00Q C00L 120.0(4) . . ?
C00Z C00Q H00Q 120.0 . . ?
C00P C00R C00H 121.1(4) . . ?
C00P C00R C00S 118.8(4) . . ?
C00S C00R C00H 120.1(4) . . ?
C00R C00S H00S 119.6 . . ?
C00W C00S C00R 120.8(4) . . ?
C00W C00S H00S 119.6 . . ?
C00L C00T H00T 119.7 . . ?
C00Y C00T C00L 120.5(4) . . ?
C00Y C00T H00T 119.7 . . ?
C00E C00U H00U 119.8 . . ?
C00G C00U C00E 120.4(4) . . ?
C00G C00U H00U 119.8 . . ?
O004 C00V Eu01 60.4(2) . 2_655 ?
O004 C00V O008 120.5(4) . . ?
O004 C00V C00L 120.5(4) . . ?
O008 C00V Eu01 60.2(2) . 2_655 ?
O008 C00V C00L 119.1(4) . . ?
C00L C00V Eu01 175.2(3) . 2_655 ?
C00S C00W H00W 120.1 . . ?
C00S C00W C00X 119.8(4) . . ?
C00X C00W H00W 120.1 . . ?
C00W C00X N00C 120.1(4) . . ?
C00W C00X C010 119.6(4) . . ?
C010 C00X N00C 120.3(4) . . ?
C00O C00Y H00Y 120.3 . . ?
C00T C00Y C00O 119.4(4) . . ?
C00T C00Y H00Y 120.3 . . ?
C00O C00Z H00Z 120.2 . . ?
C00Q C00Z C00O 119.7(4) . . ?
C00Q C00Z H00Z 120.2 . . ?
C00P C010 C00X 119.9(4) . . ?
C00P C010 H010 120.0 . . ?
C00X C010 H010 120.0 . . ?
O00F C011 N00K 126.2(7) . . ?
O00F C011 H011 116.9 . . ?
N00K C011 H011 116.9 . . ?
N00K C012 H01A 109.5 . . ?
N00K C012 H01B 109.5 . . ?
N00K C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
N00K C013 H01D 109.5 . . ?
N00K C013 H01E 109.5 . . ?
N00K C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
H7A O7 H7B 104.5 . . ?
H8A O8 H8B 104.5 . . ?

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
Eu01 O003 C00I O005 -87.8(6) . . . . ?
Eu01 O003 C00I C00D 93.2(5) . . . . ?
Eu01 O004 C00V O008 -4.7(4) 2_655 . . . ?
Eu01 O004 C00V C00L 174.5(4) 2_655 . . . ?
Eu01 O005 C00I O003 7.0(7) 3_756 . . . ?
Eu01 O005 C00I C00D -174.0(3) 3_756 . . . ?
Eu01 O006 C00H Eu01 -140.7(7) 1_565 . . 3_666 ?
Eu01 O006 C00H O009 -10.5(4) 3_666 . . . ?
Eu01 O006 C00H O009 -151.2(5) 1_565 . . . ?
Eu01 O006 C00H C00R 28.1(9) 1_565 . . . ?
Eu01 O006 C00H C00R 168.8(4) 3_666 . . . ?
Eu01 O008 C00V O004 4.8(4) 2_655 . . . ?
Eu01 O008 C00V C00L -174.5(3) 2_655 . . . ?
Eu01 O009 C00H O006 13.0(5) 3_666 . . . ?
Eu01 O009 C00H C00R -166.2(3) 3_666 . . . ?
Eu01 C00H C00R C00P 169.5(8) 3_666 . . . ?
Eu01 C00H C00R C00S -12.2(12) 3_666 . . . ?
O006 C00H C00R C00P 29.7(6) . . . . ?
O006 C00H C00R C00S -152.1(4) . . . . ?
O009 C00H C00R C00P -151.0(4) . . . . ?
O009 C00H C00R C00S 27.2(6) . . . . ?
N00C C00E C00N C00M 178.9(4) . . . . ?
N00C C00E C00U C00G -179.0(4) . . . . ?
N00C C00O C00Y C00T -177.6(4) . . . . ?
N00C C00O C00Z C00Q 177.5(4) . . . . ?
N00C C00X C010 C00P -175.0(4) . . . . ?
C00D C00G C00U C00E 0.1(7) . . . . ?
C00D C00M C00N C00E 0.1(7) . . . . ?
C00E N00C C00O C00Y -140.3(5) . . . . ?
C00E N00C C00O C00Z 41.4(7) . . . . ?
C00E N00C C00X C00W -125.0(5) . . . . ?
C00E N00C C00X C010 53.7(6) . . . . ?
C00G C00D C00I O003 13.5(6) . . . . ?
C00G C00D C00I O005 -165.7(4) . . . . ?
C00G C00D C00M C00N 1.6(7) . . . . ?
C00H C00R C00S C00W -175.3(4) . . . . ?
C00I C00D C00G C00U 179.2(4) . . . . ?
C00I C00D C00M C00N -179.3(4) . . . . ?
C00L C00Q C00Z C00O -0.1(7) . . . . ?
C00L C00T C00Y C00O 0.3(7) . . . . ?
C00M C00D C00G C00U -1.6(7) . . . . ?
C00M C00D C00I O003 -165.7(4) . . . . ?
C00M C00D C00I O005 15.2(6) . . . . ?
C00N C00E C00U C00G 1.6(7) . . . . ?
C00O N00C C00E C00N 36.0(7) . . . . ?
C00O N00C C00E C00U -143.4(5) . . . . ?
C00O N00C C00X C00W 38.2(6) . . . . ?
C00O N00C C00X C010 -143.0(4) . . . . ?
C00P C00R C00S C00W 3.0(7) . . . . ?
C00Q C00L C00T C00Y -1.1(7) . . . . ?
C00Q C00L C00V O004 -157.9(4) . . . . ?
C00Q C00L C00V O008 21.4(6) . . . . ?
C00R C00P C010 C00X -0.6(7) . . . . ?
C00R C00S C00W C00X 0.1(7) . . . . ?
C00S C00W C00X N00C 175.2(4) . . . . ?
C00S C00W C00X C010 -3.5(7) . . . . ?
C00T C00L C00Q C00Z 1.0(7) . . . . ?
C00T C00L C00V O004 21.4(6) . . . . ?
C00T C00L C00V O008 -159.3(4) . . . . ?
C00U C00E C00N C00M -1.7(7) . . . . ?
C00V C00L C00Q C00Z -179.7(4) . . . . ?
C00V C00L C00T C00Y 179.6(4) . . . . ?
C00W C00X C010 C00P 3.8(7) . . . . ?
C00X N00C C00E C00N -161.2(4) . . . . ?
C00X N00C C00E C00U 19.4(7) . . . . ?
C00X N00C C00O C00Y 56.4(6) . . . . ?
C00X N00C C00O C00Z -121.9(5) . . . . ?
C00Y C00O C00Z C00Q -0.7(7) . . . . ?
C00Z C00O C00Y C00T 0.6(7) . . . . ?
C010 C00P C00R C00H 175.5(4) . . . . ?
C010 C00P C00R C00S -2.7(7) . . . . ?
C012 N00K C011 O00F 2.3(11) . . . . ?
C013 N00K C011 O00F 175.4(9) . . . . ?

_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_HNU-84
_database_code_depnum_ccdc_archive 'CCDC 2225977'
loop_
_audit_author_name
_audit_author_address
'Qi Zhou'
;Hainan University
China
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_audit_creation_date             2022-12-12
_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        ?
_chemical_formula_moiety         'C21 H16 La N O8, 3(H2 O), C3 H7 N O'
_chemical_formula_sum            'C24 H29 La N2 O12'
_chemical_formula_weight         676.40
_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 0.0181 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3685(3)
_cell_length_b                   12.8587(4)
_cell_length_c                   24.1274(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.1790(10)
_cell_angle_gamma                90
_cell_volume                     2889.66(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      75.033
_cell_measurement_theta_min      3.901
_shelx_estimated_absorpt_T_max   0.381
_shelx_estimated_absorpt_T_min   0.328
_exptl_absorpt_coefficient_mu    11.970
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0091
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1258 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.1044.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20078
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        65.059
_diffrn_reflns_theta_max         65.059
_diffrn_reflns_theta_min         3.900
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4501
_reflns_number_total             4910
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0669
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1396P)²+1.8500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.1854
_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. Restrained distances
 La01-H00C \\sim La01-H00D
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O00F) \\sim Ueq, Uanis(C012) \\sim Ueq, Uanis(C011)
\\sim Ueq, Uanis(C013) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O00A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(O00A) \\sim Ueq, Uanis(O009) \\sim Ueq, Uanis(O007)
\\sim Ueq, Uanis(O006) \\sim Ueq, Uanis(O00F) \\sim Ueq: with sigma of 0.001
and sigma for terminal atoms of 0.002
Uanis(O002) = Uanis(O003) = Uanis(O004) = Uanis(O005) = Uanis(O006) =
Uanis(O007) = Uanis(O008) = Uanis(O009) = Uanis(O00F) = Uanis(O1) = Uanis(O12)
4.a Free rotating group:
 O007(H00C,H00D), O00A(H00E,H00F), O1(H1A,H1B), O12(H12A,H12B)
4.b Rotating group:
 O006(H00A,H00B)
4.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00M(H00M), C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S),
 C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011)
4.d Idealised Me refined as rotating group:
 C012(H01A,H01B,H01C), C013(H01D,H01E,H01F)
;
_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
La01 La 0.26324(3) 0.52093(2) 0.47979(2) 0.0418(2) Uani 1 1 d D . . . .
O002 O 0.4580(5) 1.3958(4) 0.52060(18) 0.0574(4) Uani 1 1 d . . . . .
O003 O 0.1488(5) 1.0939(4) 0.92214(18) 0.0574(4) Uani 1 1 d . . . . .
O004 O 0.0739(5) 0.6407(4) 0.49533(18) 0.0574(4) Uani 1 1 d . . . . .
O005 O -0.1147(5) 0.6311(4) 0.54319(18) 0.0574(4) Uani 1 1 d . . . . .
O006 O 0.0860(5) 0.5580(4) 0.38831(19) 0.0574(4) Uani 1 1 d . U . . .
H00A H -0.004302 0.547295 0.394874 0.086 Uiso 1 1 d R U . . .
H00B H 0.099909 0.511769 0.362164 0.086 Uiso 1 1 d R U . . .
O007 O 0.3706(5) 0.4487(4) 0.39623(19) 0.0574(4) Uani 1 1 d G U . . .
H00C H 0.444981 0.408023 0.396535 0.086 Uiso 1 1 d DG U . . .
H00D H 0.352205 0.467402 0.361554 0.086 Uiso 1 1 d DG U . . .
O008 O 0.3177(6) 0.9735(3) 0.9240(2) 0.0574(4) Uani 1 1 d . . . . .
O009 O 0.6454(5) 1.3152(4) 0.56236(18) 0.0574(4) Uani 1 1 d . U . . .
O00A O 0.8566(6) 1.2239(5) 0.6379(2) 0.0736(13) Uani 1 1 d G U . . .
H00E H 0.816713 1.208617 0.604626 0.110 Uiso 1 1 d G U . . .
H00F H 0.859189 1.291480 0.638502 0.110 Uiso 1 1 d G U . . .
N00C N 0.1839(6) 1.0317(4) 0.6601(2) 0.0486(12) Uani 1 1 d . . . . .
C00D C 0.2131(7) 1.0313(5) 0.8351(3) 0.0478(14) Uani 1 1 d . . . . .
C00E C 0.0008(6) 0.6725(5) 0.5329(2) 0.0456(12) Uani 1 1 d . . . . .
O00F O 0.3337(5) 0.0758(4) 0.2984(2) 0.0574(4) Uani 1 1 d . U . . .
C00G C 0.0509(6) 0.7646(5) 0.5664(2) 0.0476(12) Uani 1 1 d . . . . .
C00H C 0.1415(7) 0.9413(5) 0.6289(2) 0.0483(13) Uani 1 1 d . . . . .
C00I C 0.1597(7) 0.8278(5) 0.5503(2) 0.0499(13) Uani 1 1 d . . . . .
H00I H 0.204150 0.810723 0.517929 0.060 Uiso 1 1 calc R U . . .
C00J C 0.5112(6) 1.3262(5) 0.5537(2) 0.0454(12) Uani 1 1 d . . . . .
C00K C 0.2597(7) 1.1106(5) 0.6356(2) 0.0470(12) Uani 1 1 d . . . . .
N00L N 0.3354(9) 0.0721(6) 0.3926(3) 0.0783(19) Uani 1 1 d . . . . .
C00M C 0.0360(7) 0.8755(5) 0.6461(2) 0.0525(14) Uani 1 1 d . . . . .
H00M H -0.005631 0.890405 0.679426 0.063 Uiso 1 1 calc R U . . .
C00N C 0.2277(7) 1.0335(4) 0.8970(3) 0.0445(13) Uani 1 1 d . . . . .
C00O C -0.0076(7) 0.7896(5) 0.6151(2) 0.0506(13) Uani 1 1 d . . . . .
H00O H -0.079833 0.745984 0.627346 0.061 Uiso 1 1 calc R U . . .
C00P C 0.3937(7) 1.1417(5) 0.6609(2) 0.0532(14) Uani 1 1 d . . . . .
H00P H 0.430065 1.114001 0.696086 0.064 Uiso 1 1 calc R U . . .
C00Q C 0.4197(7) 1.2562(5) 0.5835(2) 0.0485(13) Uani 1 1 d . . . . .
C00R C 0.4736(7) 1.2134(5) 0.6344(2) 0.0530(14) Uani 1 1 d . . . . .
H00R H 0.565918 1.233348 0.651124 0.064 Uiso 1 1 calc R U . . .
C00S C 0.2558(7) 0.9440(5) 0.8072(2) 0.0496(13) Uani 1 1 d . . . . .
H00S H 0.293218 0.885276 0.827816 0.060 Uiso 1 1 calc R U . . .
C00U C 0.1572(7) 1.1164(5) 0.8045(2) 0.0528(13) Uani 1 1 d . . . . .
H00U H 0.127009 1.176621 0.822908 0.063 Uiso 1 1 calc R U . . .
C00V C 0.1903(8) 1.0287(5) 0.7201(3) 0.0476(14) Uani 1 1 d . . . . .
C00W C 0.2815(6) 1.2295(5) 0.5605(2) 0.0492(13) Uani 1 1 d . . . . .
H00W H 0.241786 1.260990 0.526672 0.059 Uiso 1 1 calc R U . . .
C00X C 0.2039(7) 0.9148(5) 0.5807(3) 0.0529(14) Uani 1 1 d . . . . .
H00X H 0.277585 0.957431 0.568763 0.063 Uiso 1 1 calc R U . . .
C00Y C 0.2442(7) 0.9421(5) 0.7498(3) 0.0497(13) Uani 1 1 d . . . . .
H00Y H 0.272813 0.882209 0.730760 0.060 Uiso 1 1 calc R U . . .
C00Z C 0.2028(7) 1.1581(5) 0.5865(3) 0.0518(14) Uani 1 1 d . . . . .
H00Z H 0.108373 1.140987 0.570751 0.062 Uiso 1 1 calc R U . . .
C010 C 0.1463(7) 1.1121(5) 0.7472(2) 0.0505(13) Uani 1 1 d . . . . .
H010 H 0.106641 1.169725 0.726222 0.061 Uiso 1 1 calc R U . . .
C011 C 0.3072(12) 0.0339(8) 0.3415(5) 0.081(3) Uani 1 1 d . U . . .
H011 H 0.262020 -0.032292 0.338155 0.097 Uiso 1 1 calc R U . . .
C012 C 0.4012(12) 0.1737(9) 0.4036(4) 0.095(3) Uani 1 1 d . U . . .
H01A H 0.427756 0.203253 0.368660 0.143 Uiso 1 1 calc R U . . .
H01B H 0.487284 0.166276 0.430165 0.143 Uiso 1 1 calc R U . . .
H01C H 0.332755 0.220034 0.419229 0.143 Uiso 1 1 calc R U . . .
C013 C 0.2870(16) 0.0166(10) 0.4394(6) 0.108(4) Uani 1 1 d . U . . .
H01D H 0.242826 -0.049367 0.426363 0.162 Uiso 1 1 calc R U . . .
H01E H 0.216240 0.058879 0.456333 0.162 Uiso 1 1 calc R U . . .
H01F H 0.369050 0.002579 0.467117 0.162 Uiso 1 1 calc R U . . .
O1 O 0.2638(5) 0.2709(3) 0.24790(17) 0.0574(4) Uani 1 1 d G U . . .
H1A H 0.233142 0.208311 0.253362 0.086 Uiso 1 1 d G U . . .
H1B H 0.309586 0.265526 0.218516 0.086 Uiso 1 1 d G U . . .
O12 O 0.1928(5) 0.4518(4) 0.2978(2) 0.0574(4) Uani 1 1 d G . . . .
H12A H 0.186505 0.497432 0.271042 0.086 Uiso 1 1 d G U . . .
H12B H 0.231452 0.397570 0.283877 0.086 Uiso 1 1 d G 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
La01 O002 2.550(5) 1_545 ?
La01 O002 2.823(5) 3_676 ?
La01 O003 2.596(4) 2_546 ?
La01 O004 2.409(5) . ?
La01 O005 2.429(5) 3_566 ?
La01 O006 2.658(5) . ?
La01 O007 2.525(5) . ?
La01 O008 2.591(5) 2_546 ?
La01 O009 2.529(5) 3_676 ?
La01 C00J 3.057(6) 3_676 ?
La01 C00N 2.969(6) 2_546 ?
O002 C00J 1.265(7) . ?
O003 C00N 1.271(8) . ?
O004 C00E 1.263(7) . ?
O005 C00E 1.254(8) . ?
O006 H00A 0.8878 . ?
O006 H00B 0.8865 . ?
O007 H00C 0.8704 . ?
O007 H00D 0.8698 . ?
O008 C00N 1.270(8) . ?
O009 C00J 1.260(7) . ?
O00A H00E 0.8709 . ?
O00A H00F 0.8699 . ?
N00C C00H 1.418(8) . ?
N00C C00K 1.404(8) . ?
N00C C00V 1.441(8) . ?
C00D C00N 1.485(9) . ?
C00D C00S 1.390(9) . ?
C00D C00U 1.390(9) . ?
C00E C00G 1.481(8) . ?
O00F C011 1.221(12) . ?
C00G C00I 1.391(9) . ?
C00G C00O 1.387(8) . ?
C00H C00M 1.398(9) . ?
C00H C00X 1.398(9) . ?
C00I H00I 0.9500 . ?
C00I C00X 1.376(9) . ?
C00J C00Q 1.483(8) . ?
C00K C00P 1.394(9) . ?
C00K C00Z 1.388(9) . ?
N00L C011 1.328(13) . ?
N00L C012 1.456(14) . ?
N00L C013 1.449(15) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.372(9) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00R 1.386(9) . ?
C00Q C00R 1.389(9) . ?
C00Q C00W 1.395(9) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.377(9) . ?
C00U H00U 0.9500 . ?
C00U C010 1.378(8) . ?
C00V C00Y 1.390(10) . ?
C00V C010 1.344(9) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.372(9) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C013 H01F 0.9800 . ?
O1 H1A 0.8699 . ?
O1 H1B 0.8699 . ?
O12 H12A 0.8696 . ?
O12 H12B 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
O002 La01 O002 67.48(17) 1_545 3_676 ?
O002 La01 O003 74.48(15) 1_545 2_546 ?
O002 La01 O006 142.26(15) 1_545 . ?
O002 La01 O008 76.82(15) 1_545 2_546 ?
O002 La01 C00J 24.42(14) 3_676 3_676 ?
O002 La01 C00J 91.23(15) 1_545 3_676 ?
O002 La01 C00N 93.20(15) 3_676 2_546 ?
O002 La01 C00N 72.87(15) 1_545 2_546 ?
O003 La01 O002 70.30(14) 2_546 3_676 ?
O003 La01 O006 143.19(15) 2_546 . ?
O003 La01 C00J 81.24(15) 2_546 3_676 ?
O003 La01 C00N 25.27(16) 2_546 2_546 ?
O004 La01 O002 148.41(15) . 1_545 ?
O004 La01 O002 117.07(15) . 3_676 ?
O004 La01 O003 78.11(15) . 2_546 ?
O004 La01 O005 97.85(16) . 3_566 ?
O004 La01 O006 67.04(15) . . ?
O004 La01 O007 136.29(15) . . ?
O004 La01 O008 73.71(15) . 2_546 ?
O004 La01 O009 79.44(15) . 3_676 ?
O004 La01 C00J 99.89(16) . 3_676 ?
O004 La01 C00N 75.63(15) . 2_546 ?
O005 La01 O002 87.07(14) 3_566 1_545 ?
O005 La01 O002 144.28(15) 3_566 3_676 ?
O005 La01 O003 128.10(14) 3_566 2_546 ?
O005 La01 O006 70.32(15) 3_566 . ?
O005 La01 O007 77.83(16) 3_566 . ?
O005 La01 O008 78.43(15) 3_566 2_546 ?
O005 La01 O009 142.11(14) 3_566 3_676 ?
O005 La01 C00J 148.46(15) 3_566 3_676 ?
O005 La01 C00N 103.08(15) 3_566 2_546 ?
O006 La01 O002 115.13(14) . 3_676 ?
O006 La01 C00J 93.05(15) . 3_676 ?
O006 La01 C00N 140.32(16) . 2_546 ?
O007 La01 O002 75.29(15) . 1_545 ?
O007 La01 O002 71.87(14) . 3_676 ?
O007 La01 O003 138.26(15) . 2_546 ?
O007 La01 O006 70.73(15) . . ?
O007 La01 O008 143.98(16) . 2_546 ?
O007 La01 O009 78.71(16) . 3_676 ?
O007 La01 C00J 71.31(16) . 3_676 ?
O007 La01 C00N 148.04(16) . 2_546 ?
O008 La01 O002 116.89(15) 2_546 3_676 ?
O008 La01 O003 50.46(15) 2_546 2_546 ?
O008 La01 O006 124.68(16) 2_546 . ?
O008 La01 C00J 131.70(15) 2_546 3_676 ?
O008 La01 C00N 25.24(16) 2_546 2_546 ?
O009 La01 O002 47.88(14) 3_676 3_676 ?
O009 La01 O002 114.96(15) 3_676 1_545 ?
O009 La01 O003 88.70(14) 3_676 2_546 ?
O009 La01 O006 74.04(14) 3_676 . ?
O009 La01 O008 134.49(14) 3_676 2_546 ?
O009 La01 C00J 23.74(15) 3_676 3_676 ?
O009 La01 C00N 112.52(15) 3_676 2_546 ?
C00N La01 C00J 106.46(16) 2_546 3_676 ?
La01 O002 La01 112.52(17) 1_565 3_676 ?
C00J O002 La01 155.1(4) . 1_565 ?
C00J O002 La01 88.2(3) . 3_676 ?
C00N O003 La01 94.0(4) . 2_556 ?
C00E O004 La01 141.7(4) . . ?
C00E O005 La01 141.5(4) . 3_566 ?
La01 O006 H00A 110.3 . . ?
La01 O006 H00B 110.1 . . ?
H00A O006 H00B 103.8 . . ?
La01 O007 H00C 127.0 . . ?
La01 O007 H00D 127.7 . . ?
H00C O007 H00D 104.5 . . ?
C00N O008 La01 94.3(4) . 2_556 ?
C00J O009 La01 102.4(4) . 3_676 ?
H00E O00A H00F 104.4 . . ?
C00H N00C C00V 119.4(5) . . ?
C00K N00C C00H 119.5(5) . . ?
C00K N00C C00V 118.3(5) . . ?
C00S C00D C00N 120.1(6) . . ?
C00S C00D C00U 119.4(6) . . ?
C00U C00D C00N 120.5(6) . . ?
O004 C00E C00G 119.1(5) . . ?
O005 C00E O004 123.4(6) . . ?
O005 C00E C00G 117.5(5) . . ?
C00I C00G C00E 120.9(5) . . ?
C00O C00G C00E 121.1(5) . . ?
C00O C00G C00I 118.0(6) . . ?
C00M C00H N00C 120.3(5) . . ?
C00M C00H C00X 118.1(6) . . ?
C00X C00H N00C 121.6(6) . . ?
C00G C00I H00I 119.5 . . ?
C00X C00I C00G 120.9(5) . . ?
C00X C00I H00I 119.5 . . ?
O002 C00J La01 67.4(3) . 3_676 ?
O002 C00J C00Q 121.8(5) . . ?
O009 C00J La01 53.9(3) . 3_676 ?
O009 C00J O002 120.2(5) . . ?
O009 C00J C00Q 118.0(5) . . ?
C00Q C00J La01 166.2(4) . 3_676 ?
C00P C00K N00C 119.7(5) . . ?
C00Z C00K N00C 120.8(6) . . ?
C00Z C00K C00P 119.5(6) . . ?
C011 N00L C012 122.6(8) . . ?
C011 N00L C013 119.5(9) . . ?
C013 N00L C012 117.6(8) . . ?
C00H C00M H00M 119.9 . . ?
C00O C00M C00H 120.3(6) . . ?
C00O C00M H00M 119.9 . . ?
O003 C00N La01 60.7(3) . 2_556 ?
O003 C00N C00D 119.7(6) . . ?
O008 C00N La01 60.5(3) . 2_556 ?
O008 C00N O003 121.0(6) . . ?
O008 C00N C00D 119.3(6) . . ?
C00D C00N La01 174.5(4) . 2_556 ?
C00G C00O H00O 119.1 . . ?
C00M C00O C00G 121.8(6) . . ?
C00M C00O H00O 119.1 . . ?
C00K C00P H00P 120.2 . . ?
C00R C00P C00K 119.7(6) . . ?
C00R C00P H00P 120.2 . . ?
C00R C00Q C00J 119.7(5) . . ?
C00R C00Q C00W 119.2(6) . . ?
C00W C00Q C00J 121.1(5) . . ?
C00P C00R C00Q 120.5(6) . . ?
C00P C00R H00R 119.7 . . ?
C00Q C00R H00R 119.7 . . ?
C00D C00S H00S 119.8 . . ?
C00Y C00S C00D 120.4(6) . . ?
C00Y C00S H00S 119.8 . . ?
C00D C00U H00U 120.5 . . ?
C010 C00U C00D 118.9(6) . . ?
C010 C00U H00U 120.5 . . ?
C00Y C00V N00C 120.9(6) . . ?
C010 C00V N00C 119.1(6) . . ?
C010 C00V C00Y 120.1(6) . . ?
C00Q C00W H00W 119.9 . . ?
C00Z C00W C00Q 120.2(5) . . ?
C00Z C00W H00W 119.9 . . ?
C00H C00X H00X 119.6 . . ?
C00I C00X C00H 120.8(6) . . ?
C00I C00X H00X 119.6 . . ?
C00S C00Y C00V 119.3(6) . . ?
C00S C00Y H00Y 120.3 . . ?
C00V C00Y H00Y 120.3 . . ?
C00K C00Z H00Z 119.7 . . ?
C00W C00Z C00K 120.6(6) . . ?
C00W C00Z H00Z 119.7 . . ?
C00U C010 H010 119.1 . . ?
C00V C010 C00U 121.9(6) . . ?
C00V C010 H010 119.1 . . ?
O00F C011 N00L 126.2(9) . . ?
O00F C011 H011 116.9 . . ?
N00L C011 H011 116.9 . . ?
N00L C012 H01A 109.5 . . ?
N00L C012 H01B 109.5 . . ?
N00L C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
N00L C013 H01D 109.5 . . ?
N00L C013 H01E 109.5 . . ?
N00L C013 H01F 109.5 . . ?
H01D C013 H01E 109.5 . . ?
H01D C013 H01F 109.5 . . ?
H01E C013 H01F 109.5 . . ?
H1A O1 H1B 104.4 . . ?
H12A O12 H12B 104.6 . . ?

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
La01 O002 C00J La01 -147.3(9) 1_565 . . 3_676 ?
La01 O002 C00J O009 -158.5(7) 1_565 . . . ?
La01 O002 C00J O009 -11.2(6) 3_676 . . . ?
La01 O002 C00J C00Q 168.4(5) 3_676 . . . ?
La01 O002 C00J C00Q 21.1(13) 1_565 . . . ?
La01 O003 C00N O008 -5.3(6) 2_556 . . . ?
La01 O003 C00N C00D 173.7(5) 2_556 . . . ?
La01 O004 C00E O005 -89.2(8) . . . . ?
La01 O004 C00E C00G 92.0(7) . . . . ?
La01 O005 C00E O004 9.3(10) 3_566 . . . ?
La01 O005 C00E C00G -171.8(4) 3_566 . . . ?
La01 O008 C00N O003 5.3(6) 2_556 . . . ?
La01 O008 C00N C00D -173.7(5) 2_556 . . . ?
La01 O009 C00J O002 12.8(6) 3_676 . . . ?
La01 O009 C00J C00Q -166.8(4) 3_676 . . . ?
La01 C00J C00Q C00R -24(2) 3_676 . . . ?
La01 C00J C00Q C00W 158.1(14) 3_676 . . . ?
O002 C00J C00Q C00R -153.0(6) . . . . ?
O002 C00J C00Q C00W 29.2(9) . . . . ?
O004 C00E C00G C00I 12.6(8) . . . . ?
O004 C00E C00G C00O -166.5(6) . . . . ?
O005 C00E C00G C00I -166.3(6) . . . . ?
O005 C00E C00G C00O 14.6(8) . . . . ?
O009 C00J C00Q C00R 26.7(9) . . . . ?
O009 C00J C00Q C00W -151.2(6) . . . . ?
N00C C00H C00M C00O 178.3(6) . . . . ?
N00C C00H C00X C00I -178.9(6) . . . . ?
N00C C00K C00P C00R 174.7(6) . . . . ?
N00C C00K C00Z C00W -175.1(6) . . . . ?
N00C C00V C00Y C00S 176.6(6) . . . . ?
N00C C00V C010 C00U -176.3(6) . . . . ?
C00D C00S C00Y C00V 0.5(10) . . . . ?
C00D C00U C010 C00V -1.1(10) . . . . ?
C00E C00G C00I C00X 178.4(6) . . . . ?
C00E C00G C00O C00M -178.9(6) . . . . ?
C00G C00I C00X C00H 0.7(10) . . . . ?
C00H N00C C00K C00P -123.0(6) . . . . ?
C00H N00C C00K C00Z 57.1(8) . . . . ?
C00H N00C C00V C00Y 40.6(9) . . . . ?
C00H N00C C00V C010 -140.9(6) . . . . ?
C00H C00M C00O C00G 0.4(10) . . . . ?
C00I C00G C00O C00M 2.0(9) . . . . ?
C00J C00Q C00R C00P -175.2(6) . . . . ?
C00J C00Q C00W C00Z 174.7(6) . . . . ?
C00K N00C C00H C00M -163.2(6) . . . . ?
C00K N00C C00H C00X 17.3(9) . . . . ?
C00K N00C C00V C00Y -120.2(7) . . . . ?
C00K N00C C00V C010 58.2(9) . . . . ?
C00K C00P C00R C00Q 1.6(10) . . . . ?
C00M C00H C00X C00I 1.7(10) . . . . ?
C00N C00D C00S C00Y -179.2(6) . . . . ?
C00N C00D C00U C010 179.4(6) . . . . ?
C00O C00G C00I C00X -2.5(9) . . . . ?
C00P C00K C00Z C00W 5.0(10) . . . . ?
C00Q C00W C00Z C00K -0.7(10) . . . . ?
C00R C00Q C00W C00Z -3.1(9) . . . . ?
C00S C00D C00N O003 -156.6(6) . . . . ?
C00S C00D C00N O008 22.5(9) . . . . ?
C00S C00D C00U C010 -0.3(10) . . . . ?
C00U C00D C00N O003 23.7(9) . . . . ?
C00U C00D C00N O008 -157.3(6) . . . . ?
C00U C00D C00S C00Y 0.6(10) . . . . ?
C00V N00C C00H C00M 36.2(9) . . . . ?
C00V N00C C00H C00X -143.3(6) . . . . ?
C00V N00C C00K C00P 37.9(9) . . . . ?
C00V N00C C00K C00Z -142.0(6) . . . . ?
C00W C00Q C00R C00P 2.7(10) . . . . ?
C00X C00H C00M C00O -2.2(9) . . . . ?
C00Y C00V C010 C00U 2.2(10) . . . . ?
C00Z C00K C00P C00R -5.4(10) . . . . ?
C010 C00V C00Y C00S -1.8(10) . . . . ?
C012 N00L C011 O00F 1.5(16) . . . . ?
C013 N00L C011 O00F 175.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
