# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_f
_database_code_depnum_ccdc_archive 'CCDC 1907591'
loop_
_audit_author_name
_audit_author_address
'Paula Brandao'
;University of Aveiro
Portugal
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H11 Dy O8'
_chemical_formula_weight         421.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.1516(5)
_cell_length_b                   15.1815(10)
_cell_length_c                   10.5616(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.440(2)
_cell_angle_gamma                90
_cell_volume                     1146.66(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    478
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.20

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.443
_exptl_crystal_F_000             804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    6.552
_shelx_estimated_absorpt_T_min   0.327
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5091
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21541
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.349
_diffrn_reflns_theta_max         29.222
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3105
_reflns_number_gt                2870
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+3.1723P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3105
_refine_ls_number_parameters     188
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0580
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Dy1 Dy 0.23111(2) 0.46690(2) 0.03416(2) 0.00986(6) Uani 1 1 d . . . . .
O1 O 0.4622(3) 0.48714(15) -0.1237(2) 0.0128(4) Uani 1 1 d . . . . .
O2 O 0.6458(3) 0.56203(18) -0.2483(2) 0.0198(5) Uani 1 1 d . . . . .
O3 O 0.0355(3) 0.48320(15) -0.1341(2) 0.0125(4) Uani 1 1 d . . . . .
O4 O 0.0481(3) 0.15948(16) -0.4375(2) 0.0177(5) Uani 1 1 d . . . . .
O5 O -0.2389(3) 0.12120(15) -0.5035(2) 0.0135(4) Uani 1 1 d . . . . .
O6 O 0.0937(4) 0.33469(19) -0.6125(2) 0.0261(6) Uani 1 1 d . . . . .
H6 H 0.177(7) 0.361(4) -0.653(5) 0.041(15) Uiso 1 1 d . . . . .
O7 O 0.4023(3) 0.33439(17) 0.0044(3) 0.0222(5) Uani 1 1 d D . . . .
H7A H 0.5215(15) 0.336(3) 0.005(4) 0.027 Uiso 1 1 d D U . . .
H7B H 0.375(6) 0.296(2) 0.060(3) 0.027 Uiso 1 1 d D U . . .
C1 C 0.4840(4) 0.5333(2) -0.2238(3) 0.0135(6) Uani 1 1 d . . . . .
C2 C 0.3182(4) 0.5551(2) -0.3061(3) 0.0143(6) Uani 1 1 d . . . . .
H2A H 0.362968 0.579888 -0.384928 0.017 Uiso 1 1 calc R U . . .
H2B H 0.244940 0.600116 -0.264216 0.017 Uiso 1 1 calc R U . . .
C3 C 0.1919(4) 0.4782(2) -0.3366(3) 0.0127(6) Uani 1 1 d . . . . .
C4 C 0.0565(4) 0.4468(2) -0.2517(3) 0.0124(6) Uani 1 1 d . . . . .
C5 C -0.0620(4) 0.3785(2) -0.2917(3) 0.0142(6) Uani 1 1 d . . . . .
H5 H -0.152105 0.357784 -0.235989 0.017 Uiso 1 1 calc R U . . .
C6 C -0.0505(4) 0.3404(2) -0.4112(3) 0.0151(6) Uani 1 1 d . . . . .
C7 C 0.0866(5) 0.3716(2) -0.4942(3) 0.0165(6) Uani 1 1 d . . . . .
C8 C 0.2048(4) 0.4394(2) -0.4564(3) 0.0158(6) Uani 1 1 d . . . . .
H8 H 0.294956 0.459646 -0.512357 0.019 Uiso 1 1 calc R U . . .
C9 C -0.1876(4) 0.2714(2) -0.4530(3) 0.0164(6) Uani 1 1 d . . . . .
H9A H -0.237848 0.288964 -0.534758 0.020 Uiso 1 1 calc R U . . .
H9B H -0.290539 0.271435 -0.393785 0.020 Uiso 1 1 calc R U . . .
C10 C -0.1171(4) 0.1777(2) -0.4646(3) 0.0127(6) Uani 1 1 d . . . . .
O100 O 0.3914(5) 0.2221(2) 0.2181(3) 0.0422(8) Uani 1 1 d D . . . .
H10A H 0.379(7) 0.236(4) 0.2942(18) 0.051 Uiso 1 1 d D U . . .
H10B H 0.278(3) 0.209(4) 0.212(5) 0.051 Uiso 1 1 d D 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
Dy1 O3 2.267(2) . ?
Dy1 O3 2.314(2) 3_565 ?
Dy1 O4 2.343(2) 4_566 ?
Dy1 O5 2.365(2) 2_554 ?
Dy1 O1 2.376(2) . ?
Dy1 O7 2.377(3) . ?
Dy1 O2 2.460(2) 3_665 ?
Dy1 O1 2.482(2) 3_665 ?
Dy1 C1 2.846(3) 3_665 ?
Dy1 Dy1 3.5244(3) 3_565 ?
O1 C1 1.279(4) . ?
O2 C1 1.265(4) . ?
O3 C4 1.369(4) . ?
O4 C10 1.245(4) . ?
O5 C10 1.287(4) . ?
O6 C7 1.371(4) . ?
O6 H6 0.84(5) . ?
O7 H7A 0.853(10) . ?
O7 H7B 0.849(10) . ?
C1 C2 1.502(4) . ?
C2 C3 1.510(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.399(4) . ?
C3 C4 1.408(4) . ?
C4 C5 1.402(4) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(5) . ?
C6 C9 1.499(4) . ?
C7 C8 1.388(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.515(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O100 H10A 0.836(10) . ?
O100 H10B 0.836(10) . ?

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 Dy1 O3 79.42(9) . 3_565 ?
O3 Dy1 O4 81.24(8) . 4_566 ?
O3 Dy1 O4 75.33(8) 3_565 4_566 ?
O3 Dy1 O5 78.44(8) . 2_554 ?
O3 Dy1 O5 76.04(8) 3_565 2_554 ?
O4 Dy1 O5 147.38(7) 4_566 2_554 ?
O3 Dy1 O1 82.19(8) . . ?
O3 Dy1 O1 149.05(8) 3_565 . ?
O4 Dy1 O1 125.99(8) 4_566 . ?
O5 Dy1 O1 76.03(8) 2_554 . ?
O3 Dy1 O7 107.71(9) . . ?
O3 Dy1 O7 139.85(8) 3_565 . ?
O4 Dy1 O7 67.21(8) 4_566 . ?
O5 Dy1 O7 143.82(8) 2_554 . ?
O1 Dy1 O7 69.82(8) . . ?
O3 Dy1 O2 162.68(8) . 3_665 ?
O3 Dy1 O2 85.96(8) 3_565 3_665 ?
O4 Dy1 O2 86.14(8) 4_566 3_665 ?
O5 Dy1 O2 107.09(9) 2_554 3_665 ?
O1 Dy1 O2 114.96(8) . 3_665 ?
O7 Dy1 O2 77.84(9) . 3_665 ?
O3 Dy1 O1 143.72(8) . 3_665 ?
O3 Dy1 O1 117.58(7) 3_565 3_665 ?
O4 Dy1 O1 132.41(8) 4_566 3_665 ?
O5 Dy1 O1 75.64(7) 2_554 3_665 ?
O1 Dy1 O1 67.27(9) . 3_665 ?
O7 Dy1 O1 80.42(8) . 3_665 ?
O2 Dy1 O1 52.48(7) 3_665 3_665 ?
O3 Dy1 C1 170.39(9) . 3_665 ?
O3 Dy1 C1 105.50(9) 3_565 3_665 ?
O4 Dy1 C1 107.87(9) 4_566 3_665 ?
O5 Dy1 C1 94.58(8) 2_554 3_665 ?
O1 Dy1 C1 89.76(8) . 3_665 ?
O7 Dy1 C1 74.06(9) . 3_665 ?
O2 Dy1 C1 26.31(8) 3_665 3_665 ?
O1 Dy1 C1 26.67(8) 3_665 3_665 ?
O3 Dy1 Dy1 40.20(6) . 3_565 ?
O3 Dy1 Dy1 39.21(6) 3_565 3_565 ?
O4 Dy1 Dy1 74.68(6) 4_566 3_565 ?
O5 Dy1 Dy1 73.30(5) 2_554 3_565 ?
O1 Dy1 Dy1 118.41(5) . 3_565 ?
O7 Dy1 Dy1 134.23(6) . 3_565 ?
O2 Dy1 Dy1 124.59(6) 3_665 3_565 ?
O1 Dy1 Dy1 145.34(5) 3_665 3_565 ?
C1 Dy1 Dy1 144.06(6) 3_665 3_565 ?
C1 O1 Dy1 137.8(2) . . ?
C1 O1 Dy1 92.73(18) . 3_665 ?
Dy1 O1 Dy1 112.73(9) . 3_665 ?
C1 O2 Dy1 94.1(2) . 3_665 ?
C4 O3 Dy1 126.59(19) . . ?
C4 O3 Dy1 129.97(19) . 3_565 ?
Dy1 O3 Dy1 100.58(9) . 3_565 ?
C10 O4 Dy1 133.0(2) . 4_565 ?
C10 O5 Dy1 133.36(19) . 2_544 ?
C7 O6 H6 107(4) . . ?
Dy1 O7 H7A 119(3) . . ?
Dy1 O7 H7B 112(3) . . ?
H7A O7 H7B 105(4) . . ?
O2 C1 O1 118.4(3) . . ?
O2 C1 C2 121.6(3) . . ?
O1 C1 C2 119.9(3) . . ?
O2 C1 Dy1 59.58(17) . 3_665 ?
O1 C1 Dy1 60.59(16) . 3_665 ?
C2 C1 Dy1 164.9(2) . 3_665 ?
C1 C2 C3 114.9(3) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C8 C3 C4 118.9(3) . . ?
C8 C3 C2 118.3(3) . . ?
C4 C3 C2 122.7(3) . . ?
O3 C4 C5 120.1(3) . . ?
O3 C4 C3 121.4(3) . . ?
C5 C4 C3 118.4(3) . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C7 118.2(3) . . ?
C5 C6 C9 121.0(3) . . ?
C7 C6 C9 120.7(3) . . ?
O6 C7 C8 122.6(3) . . ?
O6 C7 C6 117.5(3) . . ?
C8 C7 C6 119.9(3) . . ?
C7 C8 C3 121.8(3) . . ?
C7 C8 H8 119.1 . . ?
C3 C8 H8 119.1 . . ?
C6 C9 C10 117.6(3) . . ?
C6 C9 H9A 107.9 . . ?
C10 C9 H9A 107.9 . . ?
C6 C9 H9B 107.9 . . ?
C10 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
O4 C10 O5 124.4(3) . . ?
O4 C10 C9 120.4(3) . . ?
O5 C10 C9 115.3(3) . . ?
H10A O100 H10B 91(2) . . ?

_refine_diff_density_max         2.512
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.164



####################################################################### 
# 
# 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_f1
_database_code_depnum_ccdc_archive 'CCDC 1907592'
loop_
_audit_author_name
_audit_author_address
'Paula Brandao'
;University of Aveiro
Portugal
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H11 O8 Tb'
_chemical_formula_weight         418.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.1288(2)
_cell_length_b                   15.1653(4)
_cell_length_c                   10.5514(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.4620(10)
_cell_angle_gamma                90
_cell_volume                     1140.68(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    490
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      25.24

_exptl_crystal_description       Plate
_exptl_crystal_colour            Bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    6.236
_shelx_estimated_absorpt_T_min   0.274
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4489
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16037
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.857
_diffrn_reflns_theta_max         30.618
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3500
_reflns_number_gt                2911
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0136P)²+1.1425P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3500
_refine_ls_number_parameters     188
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0475
_refine_ls_wR_factor_gt          0.0437
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Tb1 Tb 0.26925(2) 0.53287(2) 0.96601(2) 0.00930(4) Uani 1 1 d . . . . .
O1 O 0.0386(3) 0.51281(14) 1.1228(2) 0.0144(5) Uani 1 1 d . . . . .
O2 O -0.1476(3) 0.43824(16) 1.2466(2) 0.0208(5) Uani 1 1 d . . . . .
O3 O 0.4647(3) 0.51722(14) 1.13410(19) 0.0133(4) Uani 1 1 d . . . . .
O4 O 0.4516(3) 0.84109(15) 1.4368(2) 0.0180(5) Uani 1 1 d . . . . .
O5 O 0.7393(3) 0.87889(15) 1.5028(2) 0.0168(5) Uani 1 1 d . . . . .
O6 O 0.4059(4) 0.66560(17) 1.6131(2) 0.0283(6) Uani 1 1 d D . . . .
H6 H 0.319(5) 0.629(3) 1.662(4) 0.058(15) Uiso 1 1 d D . . . .
O7 O 0.0990(3) 0.66469(17) 0.9956(2) 0.0230(5) Uani 1 1 d D . . . .
H7B H 0.106(5) 0.701(2) 0.937(3) 0.028 Uiso 1 1 d D U . . .
H7A H -0.0160(17) 0.658(3) 1.006(3) 0.028 Uiso 1 1 d D U . . .
C1 C 0.0147(4) 0.4671(2) 1.2235(3) 0.0146(6) Uani 1 1 d . . . . .
C2 C 0.1808(4) 0.4451(2) 1.3061(3) 0.0166(7) Uani 1 1 d . . . . .
H2A H 0.254123 0.399874 1.264354 0.020 Uiso 1 1 calc R U . . .
H2B H 0.135696 0.420440 1.385044 0.020 Uiso 1 1 calc R U . . .
C3 C 0.3078(4) 0.5220(2) 1.3364(3) 0.0143(6) Uani 1 1 d . . . . .
C4 C 0.4437(4) 0.5535(2) 1.2517(3) 0.0131(6) Uani 1 1 d . . . . .
C5 C 0.5620(4) 0.6217(2) 1.2915(3) 0.0155(6) Uani 1 1 d . . . . .
H5 H 0.652246 0.642434 1.235824 0.019 Uiso 1 1 calc R U . . .
C6 C 0.5503(4) 0.6600(2) 1.4114(3) 0.0151(6) Uani 1 1 d . . . . .
C7 C 0.4139(5) 0.6286(2) 1.4940(3) 0.0179(7) Uani 1 1 d . . . . .
C8 C 0.2950(4) 0.5605(2) 1.4563(3) 0.0178(7) Uani 1 1 d . . . . .
H8 H 0.204760 0.540080 1.512305 0.021 Uiso 1 1 calc R U . . .
C9 C 0.6880(4) 0.7295(2) 1.4525(3) 0.0193(7) Uani 1 1 d . . . . .
H9A H 0.790640 0.729538 1.392690 0.023 Uiso 1 1 calc R U . . .
H9B H 0.739527 0.712065 1.534108 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6169(4) 0.8228(2) 1.4642(3) 0.0150(6) Uani 1 1 d . . . . .
O100 O 0.1075(5) 0.7772(2) 0.7812(3) 0.0453(8) Uani 1 1 d D . . . .
H10A H 0.126(7) 0.771(3) 0.7033(14) 0.054 Uiso 1 1 d D U . . .
H10B H 0.159(6) 0.8257(16) 0.798(4) 0.054 Uiso 1 1 d D 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
Tb1 O3 2.259(2) . ?
Tb1 O3 2.307(2) 3_667 ?
Tb1 O4 2.334(2) 4_575 ?
Tb1 O5 2.359(2) 2_647 ?
Tb1 O7 2.361(3) . ?
Tb1 O1 2.361(2) . ?
Tb1 O2 2.438(2) 3_567 ?
Tb1 O1 2.478(2) 3_567 ?
Tb1 C1 2.834(3) 3_567 ?
Tb1 Tb1 3.5063(3) 3_667 ?
O1 C1 1.282(4) . ?
O2 C1 1.262(4) . ?
O3 C4 1.367(4) . ?
O4 C10 1.242(4) . ?
O5 C10 1.283(4) . ?
O6 C7 1.378(4) . ?
O6 H6 0.976(10) . ?
O7 H7B 0.832(10) . ?
O7 H7A 0.835(10) . ?
C1 C2 1.502(4) . ?
C2 C3 1.510(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.396(4) . ?
C3 C4 1.407(4) . ?
C4 C5 1.396(4) . ?
C5 C6 1.394(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(5) . ?
C6 C9 1.502(4) . ?
C7 C8 1.393(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.509(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O100 H10A 0.839(10) . ?
O100 H10B 0.841(10) . ?

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 Tb1 O3 79.67(8) . 3_667 ?
O3 Tb1 O4 81.31(8) . 4_575 ?
O3 Tb1 O4 75.42(8) 3_667 4_575 ?
O3 Tb1 O5 78.63(7) . 2_647 ?
O3 Tb1 O5 76.13(7) 3_667 2_647 ?
O4 Tb1 O5 147.59(7) 4_575 2_647 ?
O3 Tb1 O7 107.43(8) . . ?
O3 Tb1 O7 139.88(8) 3_667 . ?
O4 Tb1 O7 67.12(8) 4_575 . ?
O5 Tb1 O7 143.70(8) 2_647 . ?
O3 Tb1 O1 82.25(7) . . ?
O3 Tb1 O1 149.10(8) 3_667 . ?
O4 Tb1 O1 126.15(8) 4_575 . ?
O5 Tb1 O1 75.86(7) 2_647 . ?
O7 Tb1 O1 69.81(8) . . ?
O3 Tb1 O2 162.50(8) . 3_567 ?
O3 Tb1 O2 85.73(7) 3_667 3_567 ?
O4 Tb1 O2 85.74(8) 4_575 3_567 ?
O5 Tb1 O2 107.28(8) 2_647 3_567 ?
O7 Tb1 O2 77.88(9) . 3_567 ?
O1 Tb1 O2 115.02(7) . 3_567 ?
O3 Tb1 O1 143.72(7) . 3_567 ?
O3 Tb1 O1 117.63(7) 3_667 3_567 ?
O4 Tb1 O1 132.20(7) 4_575 3_567 ?
O5 Tb1 O1 75.66(7) 2_647 3_567 ?
O7 Tb1 O1 80.34(8) . 3_567 ?
O1 Tb1 O1 66.99(8) . 3_567 ?
O2 Tb1 O1 52.78(7) 3_567 3_567 ?
O3 Tb1 C1 170.59(8) . 3_567 ?
O3 Tb1 C1 105.20(8) 3_667 3_567 ?
O4 Tb1 C1 107.58(8) 4_575 3_567 ?
O5 Tb1 C1 94.58(8) 2_647 3_567 ?
O7 Tb1 C1 74.22(9) . 3_567 ?
O1 Tb1 C1 89.82(8) . 3_567 ?
O2 Tb1 C1 26.36(8) 3_567 3_567 ?
O1 Tb1 C1 26.87(8) 3_567 3_567 ?
O3 Tb1 Tb1 40.34(5) . 3_667 ?
O3 Tb1 Tb1 39.33(5) 3_667 3_667 ?
O4 Tb1 Tb1 74.75(5) 4_575 3_667 ?
O5 Tb1 Tb1 73.46(5) 2_647 3_667 ?
O7 Tb1 Tb1 134.12(6) . 3_667 ?
O1 Tb1 Tb1 118.54(5) . 3_667 ?
O2 Tb1 Tb1 124.43(6) 3_567 3_667 ?
O1 Tb1 Tb1 145.54(5) 3_567 3_667 ?
C1 Tb1 Tb1 143.92(6) 3_567 3_667 ?
C1 O1 Tb1 138.4(2) . . ?
C1 O1 Tb1 92.24(17) . 3_567 ?
Tb1 O1 Tb1 113.01(8) . 3_567 ?
C1 O2 Tb1 94.59(18) . 3_567 ?
C4 O3 Tb1 126.80(18) . . ?
C4 O3 Tb1 130.14(18) . 3_667 ?
Tb1 O3 Tb1 100.32(8) . 3_667 ?
C10 O4 Tb1 132.9(2) . 4_576 ?
C10 O5 Tb1 133.04(19) . 2_657 ?
C7 O6 H6 106(3) . . ?
Tb1 O7 H7B 116(3) . . ?
Tb1 O7 H7A 115(3) . . ?
H7B O7 H7A 104(4) . . ?
O2 C1 O1 118.4(3) . . ?
O2 C1 C2 122.1(3) . . ?
O1 C1 C2 119.5(3) . . ?
O2 C1 Tb1 59.05(15) . 3_567 ?
O1 C1 Tb1 60.89(15) . 3_567 ?
C2 C1 Tb1 164.8(2) . 3_567 ?
C1 C2 C3 114.8(3) . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C3 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
C8 C3 C4 119.0(3) . . ?
C8 C3 C2 118.1(3) . . ?
C4 C3 C2 122.9(3) . . ?
O3 C4 C5 120.1(3) . . ?
O3 C4 C3 121.4(3) . . ?
C5 C4 C3 118.5(3) . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C7 118.2(3) . . ?
C5 C6 C9 120.7(3) . . ?
C7 C6 C9 121.1(3) . . ?
O6 C7 C8 122.2(3) . . ?
O6 C7 C6 117.7(3) . . ?
C8 C7 C6 120.0(3) . . ?
C7 C8 C3 121.6(3) . . ?
C7 C8 H8 119.2 . . ?
C3 C8 H8 119.2 . . ?
C6 C9 C10 117.6(3) . . ?
C6 C9 H9A 107.9 . . ?
C10 C9 H9A 107.9 . . ?
C6 C9 H9B 107.9 . . ?
C10 C9 H9B 107.9 . . ?
H9A C9 H9B 107.2 . . ?
O4 C10 O5 124.6(3) . . ?
O4 C10 C9 120.6(3) . . ?
O5 C10 C9 114.8(3) . . ?
H10A O100 H10B 104(5) . . ?

_refine_diff_density_max         0.785
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.173



####################################################################### 
# 
# 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_f_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1907593'
loop_
_audit_author_name
_audit_author_address
'Paula Brandao'
;University of Aveiro
Portugal
;
_audit_update_record             
;
2021-04-29 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H11 La O8'
_chemical_formula_weight         398.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.0577(4)
_cell_length_b                   15.0980(7)
_cell_length_c                   10.5128(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.412(2)
_cell_angle_gamma                90
_cell_volume                     1120.19(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    502
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.18

_exptl_crystal_description       Block
_exptl_crystal_colour            Bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.850
_shelx_estimated_absorpt_T_min   0.308
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3802
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27907
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.361
_diffrn_reflns_theta_max         30.695
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3446
_reflns_number_gt                3216
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+8.3909P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3446
_refine_ls_number_parameters     175
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.27015(3) 0.53242(2) 0.96679(2) 0.00743(7) Uani 1 1 d . . . . .
O1 O 0.0378(5) 0.5127(2) 1.1211(3) 0.0253(7) Uani 1 1 d . . . . .
O2 O -0.1517(5) 0.4395(3) 1.2448(4) 0.0313(8) Uani 1 1 d . . . . .
O3 O 0.4651(5) 0.5180(2) 1.1325(3) 0.0242(7) Uani 1 1 d . . . . .
O4 O 0.7415(5) 0.8798(2) 1.5029(4) 0.0268(7) Uani 1 1 d . . . . .
O5 O 0.4512(5) 0.8429(2) 1.4349(4) 0.0280(7) Uani 1 1 d . . . . .
O6 O 0.4071(7) 0.6662(3) 1.6129(4) 0.0393(10) Uani 1 1 d D . . . .
H6 H 0.321(8) 0.639(5) 1.662(6) 0.047 Uiso 1 1 d D U . . .
O7 O 0.1029(6) 0.6632(3) 0.9961(4) 0.0333(8) Uani 1 1 d . . . . .
C1 C 0.0112(8) 0.4666(3) 1.2212(5) 0.0234(9) Uani 1 1 d . . . . .
C2 C 0.1793(7) 0.4444(3) 1.3050(5) 0.0242(9) Uani 1 1 d . . . . .
H2A H 0.253862 0.399040 1.263309 0.029 Uiso 1 1 calc R U . . .
H2B H 0.133308 0.419632 1.384163 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3072(7) 0.5223(3) 1.3356(5) 0.0230(9) Uani 1 1 d . . . . .
C4 C 0.4445(7) 0.5535(3) 1.2503(5) 0.0226(8) Uani 1 1 d . . . . .
C5 C 0.5642(7) 0.6226(3) 1.2908(5) 0.0250(9) Uani 1 1 d . . . . .
H5 H 0.655066 0.643777 1.234892 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5524(7) 0.6604(3) 1.4103(5) 0.0254(9) Uani 1 1 d . . . . .
C7 C 0.4140(8) 0.6291(4) 1.4944(5) 0.0280(10) Uani 1 1 d . . . . .
C8 C 0.2947(7) 0.5605(4) 1.4562(5) 0.0261(9) Uani 1 1 d . . . . .
H8 H 0.204097 0.539611 1.512477 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6904(7) 0.7302(3) 1.4518(5) 0.0270(9) Uani 1 1 d . . . . .
H9A H 0.794383 0.730376 1.391952 0.032 Uiso 1 1 calc R U . . .
H9B H 0.742201 0.712649 1.533746 0.032 Uiso 1 1 calc R U . . .
C10 C 0.6188(7) 0.8242(3) 1.4638(4) 0.0234(9) Uani 1 1 d . . . . .
O100 O 0.1076(8) 0.7778(4) 0.7805(5) 0.0555(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O3 2.223(4) . ?
La1 O3 2.278(4) 3_667 ?
La1 O5 2.301(4) 4_575 ?
La1 O7 2.322(4) . ?
La1 O4 2.328(4) 2_647 ?
La1 O1 2.335(4) . ?
La1 O2 2.408(4) 3_567 ?
La1 O1 2.452(4) 3_567 ?
La1 C1 2.792(5) 3_567 ?
La1 La1 3.4554(4) 3_667 ?
La1 La1 4.0031(4) 3_567 ?
O1 C1 1.276(6) . ?
O2 C1 1.247(6) . ?
O3 C4 1.358(6) . ?
O4 C10 1.272(6) . ?
O5 C10 1.252(6) . ?
O6 C7 1.368(6) . ?
O6 H6 0.906(10) . ?
C1 C2 1.511(7) . ?
C2 C3 1.516(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.396(7) . ?
C3 C4 1.406(7) . ?
C4 C5 1.406(7) . ?
C5 C6 1.383(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.404(7) . ?
C6 C9 1.498(7) . ?
C7 C8 1.392(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.512(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 La1 O3 79.71(14) . 3_667 ?
O3 La1 O5 81.56(13) . 4_575 ?
O3 La1 O5 75.43(13) 3_667 4_575 ?
O3 La1 O7 106.95(14) . . ?
O3 La1 O7 139.85(14) 3_667 . ?
O5 La1 O7 66.85(14) 4_575 . ?
O3 La1 O4 79.53(13) . 2_647 ?
O3 La1 O4 76.22(13) 3_667 2_647 ?
O5 La1 O4 148.22(13) 4_575 2_647 ?
O7 La1 O4 143.62(14) . 2_647 ?
O3 La1 O1 82.91(13) . . ?
O3 La1 O1 149.16(13) 3_667 . ?
O5 La1 O1 126.82(13) 4_575 . ?
O7 La1 O1 69.88(14) . . ?
O4 La1 O1 75.69(13) 2_647 . ?
O3 La1 O2 161.80(14) . 3_567 ?
O3 La1 O2 85.19(13) 3_667 3_567 ?
O5 La1 O2 84.88(14) 4_575 3_567 ?
O7 La1 O2 78.43(15) . 3_567 ?
O4 La1 O2 106.75(14) 2_647 3_567 ?
O1 La1 O2 115.05(13) . 3_567 ?
O3 La1 O1 144.11(13) . 3_567 ?
O3 La1 O1 117.53(12) 3_667 3_567 ?
O5 La1 O1 131.59(13) 4_575 3_567 ?
O7 La1 O1 80.57(14) . 3_567 ?
O4 La1 O1 75.19(12) 2_647 3_567 ?
O1 La1 O1 66.51(15) . 3_567 ?
O2 La1 O1 53.11(13) 3_567 3_567 ?
O3 La1 C1 171.30(14) . 3_567 ?
O3 La1 C1 105.00(14) 3_667 3_567 ?
O5 La1 C1 106.59(14) 4_575 3_567 ?
O7 La1 C1 74.34(15) . 3_567 ?
O4 La1 C1 94.36(13) 2_647 3_567 ?
O1 La1 C1 89.61(14) . 3_567 ?
O2 La1 C1 26.45(14) 3_567 3_567 ?
O1 La1 C1 27.19(13) 3_567 3_567 ?
O3 La1 La1 40.44(9) . 3_667 ?
O3 La1 La1 39.27(9) 3_667 3_667 ?
O5 La1 La1 74.91(9) 4_575 3_667 ?
O7 La1 La1 133.75(10) . 3_667 ?
O4 La1 La1 74.10(9) 2_647 3_667 ?
O1 La1 La1 119.12(9) . 3_667 ?
O2 La1 La1 123.77(10) 3_567 3_667 ?
O1 La1 La1 145.68(9) 3_567 3_667 ?
C1 La1 La1 143.76(10) 3_567 3_667 ?
O3 La1 La1 115.11(10) . 3_567 ?
O3 La1 La1 141.61(9) 3_667 3_567 ?
O5 La1 La1 139.12(9) 4_575 3_567 ?
O7 La1 La1 72.49(10) . 3_567 ?
O4 La1 La1 72.50(9) 2_647 3_567 ?
O1 La1 La1 34.18(9) . 3_567 ?
O2 La1 La1 83.07(9) 3_567 3_567 ?
O1 La1 La1 32.33(9) 3_567 3_567 ?
C1 La1 La1 56.71(11) 3_567 3_567 ?
La1 La1 La1 142.157(11) 3_667 3_567 ?
C1 O1 La1 138.7(3) . . ?
C1 O1 La1 91.4(3) . 3_567 ?
La1 O1 La1 113.49(14) . 3_567 ?
C1 O2 La1 94.2(3) . 3_567 ?
C4 O3 La1 127.3(3) . . ?
C4 O3 La1 130.0(3) . 3_667 ?
La1 O3 La1 100.29(14) . 3_667 ?
C10 O4 La1 132.3(3) . 2_657 ?
C10 O5 La1 132.4(3) . 4_576 ?
C7 O6 H6 111(5) . . ?
O2 C1 O1 118.9(5) . . ?
O2 C1 C2 122.2(4) . . ?
O1 C1 C2 118.9(5) . . ?
O2 C1 La1 59.3(3) . 3_567 ?
O1 C1 La1 61.4(3) . 3_567 ?
C2 C1 La1 165.0(3) . 3_567 ?
C1 C2 C3 114.5(4) . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C3 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C8 C3 C4 119.3(4) . . ?
C8 C3 C2 118.2(4) . . ?
C4 C3 C2 122.5(4) . . ?
O3 C4 C3 121.9(4) . . ?
O3 C4 C5 120.1(4) . . ?
C3 C4 C5 118.1(5) . . ?
C6 C5 C4 122.8(5) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C7 118.6(5) . . ?
C5 C6 C9 120.8(5) . . ?
C7 C6 C9 120.5(5) . . ?
O6 C7 C8 122.9(5) . . ?
O6 C7 C6 117.7(5) . . ?
C8 C7 C6 119.4(5) . . ?
C7 C8 C3 121.8(5) . . ?
C7 C8 H8 119.1 . . ?
C3 C8 H8 119.1 . . ?
C6 C9 C10 117.8(4) . . ?
C6 C9 H9A 107.8 . . ?
C10 C9 H9A 107.8 . . ?
C6 C9 H9B 107.8 . . ?
C10 C9 H9B 107.8 . . ?
H9A C9 H9B 107.2 . . ?
O5 C10 O4 124.7(5) . . ?
O5 C10 C9 120.5(4) . . ?
O4 C10 C9 114.8(4) . . ?

_refine_diff_density_max         0.678
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.271



