# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_s2
_database_code_depnum_ccdc_archive 'CCDC 2265674'
loop_
_audit_author_name
_audit_author_address
'Pedro Rafael Donnarumma' 'Concordia University'
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2023-06-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_s2                  
;
PROBLEM: Check Calcd Positive Resid. Density on       Gd1       5.50 eA-3  
RESPONSE: The crystal exhibits a strong diffuse scattering in the
form of diffuse Bragg peaks and scattering between them. We believe that 
this is the source of high electron density on the metal centers. 

;
_vrf_PLAT241_s2                  
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O1 Check 
RESPONSE: Due to unresolved disorder coordinated solvent.
;
_vrf_PLAT342_s2                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03333 Ang.  
RESPONSE: The crystal exhibits a strong diffuse scattering in the
form of diffuse Bragg peaks and scattering between them. As the model
does not account for this type of disorder this is results in low bond
precision
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        
'catena-[dimethylammonium tris(μ-benzene-1,4-dicarboxylato)-tetrakis(μ-hydroxo)-tri-gadolinium(iii) N,N-dimethylacetamide solvate sesquihydrate]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C180 H96 Eu1.44 F32 Gd16.56 O120 Tb6'
_chemical_formula_weight         8562.98

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'
Gd Gd -8.8380 11.9157 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

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

_cell_length_a                   21.6983(12)
_cell_length_b                   21.6983(12)
_cell_length_c                   21.6983(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10215.9(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    377
_cell_measurement_theta_min      3.528
_cell_measurement_theta_max      63.999

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             3965
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    24.218
_shelx_estimated_absorpt_T_min   0.048
_shelx_estimated_absorpt_T_max   0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0585
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16128
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.1632
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.528
_diffrn_reflns_theta_max         63.999
_diffrn_reflns_theta_full        63.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             482
_reflns_number_gt                377
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2169P)²+8.1112P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         482
_refine_ls_number_parameters     30
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.2627
_refine_ls_wR_factor_gt          0.2001
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.040
_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
F002 F 0.5594(3) 0.4406(3) 0.4406(3) 0.034(3) Uani 1 6 d S T P . .
O003 O 0.6759(5) 0.5980(5) 0.500000 0.057(3) Uani 1 2 d S T P . .
C004 C 0.7025(9) 0.7025(9) 0.500000 0.081(8) Uani 1 4 d S TU P . .
C006 C 0.6576(13) 0.6576(13) 0.500000 0.072(10) Uani 0.75 4 d S TU P . .
C007 C 0.7683(12) 0.6850(11) 0.500000 0.101(7) Uani 1 2 d S TU P . .
H007 H 0.779386 0.643568 0.500000 0.121 Uiso 1 2 calc R U P . .
Eu1 Eu 0.62946(7) 0.500000 0.500000 0.0291(9) Uani 0.06 8 d S T P . 1
Gd1 Gd 0.62946(7) 0.500000 0.500000 0.0291(9) Uani 0.69 8 d S T P . 3
Tb01 Tb 0.62946(7) 0.500000 0.500000 0.0291(9) Uani 0.25 8 d S T P . 2
O1 O 0.751(2) 0.500000 0.500000 0.158(14) Uani 1 8 d S T P . .


_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
F002 Tb01 2.374(3) . ?
F002 Eu1 2.374(3) . ?
F002 Gd1 2.374(3) . ?
F002 Eu1 2.374(3) 105_666 ?
F002 Eu1 2.374(3) 101_666 ?
O003 C006 1.35(2) . ?
O003 Tb01 2.354(11) . ?
O003 Eu1 2.354(11) . ?
O003 Gd1 2.354(11) . ?
C004 C006 1.38(5) . ?
C004 C007 1.48(3) 13_556 ?
C004 C007 1.48(3) . ?
C007 C007 1.44(5) 181_665 ?
C007 H007 0.9300 . ?
Eu1 O1 2.65(5) . ?
Eu1 Eu1 3.973(2) 105_666 ?
Eu1 Eu1 3.973(2) 101_666 ?
Eu1 Eu1 3.973(2) 5 ?
Gd1 O1 2.65(5) . ?
Tb01 O1 2.65(5) . ?

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
Tb01 F002 Eu1 113.6(2) . 105_666 ?
Eu1 F002 Eu1 113.6(2) . 105_666 ?
Gd1 F002 Eu1 113.6(2) . 105_666 ?
Tb01 F002 Eu1 113.6(2) . 101_666 ?
Eu1 F002 Eu1 113.6(2) . 101_666 ?
Gd1 F002 Eu1 113.6(2) . 101_666 ?
Eu1 F002 Eu1 113.6(2) 105_666 101_666 ?
C006 O003 Tb01 137.5(17) . . ?
C006 O003 Eu1 137.5(17) . . ?
C006 O003 Gd1 137.5(17) . . ?
C006 C004 C007 120.1(15) . 13_556 ?
C006 C004 C007 120.1(15) . . ?
C007 C004 C007 120(3) 13_556 . ?
O003 C006 O003 124(3) . 13_556 ?
O003 C006 C004 117.9(15) . . ?
O003 C006 C004 117.9(15) 13_556 . ?
C007 C007 C004 120.1(15) 181_665 . ?
C007 C007 H007 120.0 181_665 . ?
C004 C007 H007 120.0 . . ?
O003 Eu1 O003 129.3(6) 115 17_556 ?
O003 Eu1 O003 79.4(2) 115 99_565 ?
O003 Eu1 O003 79.4(2) 17_556 99_565 ?
O003 Eu1 O003 79.4(2) 115 . ?
O003 Eu1 O003 79.4(2) 17_556 . ?
O003 Eu1 O003 129.3(6) 99_565 . ?
O003 Eu1 F002 139.90(16) 115 99_565 ?
O003 Eu1 F002 77.5(3) 17_556 99_565 ?
O003 Eu1 F002 139.90(16) 99_565 99_565 ?
O003 Eu1 F002 77.5(3) . 99_565 ?
O003 Eu1 F002 77.5(3) 115 98_556 ?
O003 Eu1 F002 139.90(16) 17_556 98_556 ?
O003 Eu1 F002 77.5(3) 99_565 98_556 ?
O003 Eu1 F002 139.90(16) . 98_556 ?
F002 Eu1 F002 100.4(6) 99_565 98_556 ?
O003 Eu1 F002 77.5(3) 115 4_566 ?
O003 Eu1 F002 139.90(16) 17_556 4_566 ?
O003 Eu1 F002 139.90(16) 99_565 4_566 ?
O003 Eu1 F002 77.5(3) . 4_566 ?
F002 Eu1 F002 65.8(3) 99_565 4_566 ?
F002 Eu1 F002 65.8(3) 98_556 4_566 ?
O003 Eu1 F002 139.90(16) 115 . ?
O003 Eu1 F002 77.5(3) 17_556 . ?
O003 Eu1 F002 77.5(3) 99_565 . ?
O003 Eu1 F002 139.90(16) . . ?
F002 Eu1 F002 65.8(3) 99_565 . ?
F002 Eu1 F002 65.8(3) 98_556 . ?
F002 Eu1 F002 100.4(6) 4_566 . ?
O003 Eu1 O1 64.7(3) 115 . ?
O003 Eu1 O1 64.7(3) 17_556 . ?
O003 Eu1 O1 64.7(3) 99_565 . ?
O003 Eu1 O1 64.7(3) . . ?
F002 Eu1 O1 129.8(3) 99_565 . ?
F002 Eu1 O1 129.8(3) 98_556 . ?
F002 Eu1 O1 129.8(3) 4_566 . ?
F002 Eu1 O1 129.8(3) . . ?
O003 Eu1 Eu1 160.3(3) 115 105_666 ?
O003 Eu1 Eu1 70.3(3) 17_556 105_666 ?
O003 Eu1 Eu1 107.6(2) 99_565 105_666 ?
O003 Eu1 Eu1 107.6(2) . 105_666 ?
F002 Eu1 Eu1 33.20(12) 99_565 105_666 ?
F002 Eu1 Eu1 86.1(2) 98_556 105_666 ?
F002 Eu1 Eu1 86.1(2) 4_566 105_666 ?
F002 Eu1 Eu1 33.20(12) . 105_666 ?
O1 Eu1 Eu1 135.0 . 105_666 ?
O003 Eu1 Eu1 107.6(2) 115 101_666 ?
O003 Eu1 Eu1 107.6(2) 17_556 101_666 ?
O003 Eu1 Eu1 70.3(3) 99_565 101_666 ?
O003 Eu1 Eu1 160.3(3) . 101_666 ?
F002 Eu1 Eu1 86.1(2) 99_565 101_666 ?
F002 Eu1 Eu1 33.20(12) 98_556 101_666 ?
F002 Eu1 Eu1 86.1(2) 4_566 101_666 ?
F002 Eu1 Eu1 33.20(12) . 101_666 ?
O1 Eu1 Eu1 135.000(2) . 101_666 ?
Eu1 Eu1 Eu1 60.0 105_666 101_666 ?
O003 Eu1 Eu1 107.6(2) 115 5 ?
O003 Eu1 Eu1 107.6(2) 17_556 5 ?
O003 Eu1 Eu1 160.3(3) 99_565 5 ?
O003 Eu1 Eu1 70.3(3) . 5 ?
F002 Eu1 Eu1 33.20(12) 99_565 5 ?
F002 Eu1 Eu1 86.1(2) 98_556 5 ?
F002 Eu1 Eu1 33.20(12) 4_566 5 ?
F002 Eu1 Eu1 86.1(2) . 5 ?
O1 Eu1 Eu1 135.000(2) . 5 ?
Eu1 Eu1 Eu1 60.0 105_666 5 ?
Eu1 Eu1 Eu1 90.0 101_666 5 ?
O003 Gd1 O003 129.3(6) 115 17_556 ?
O003 Gd1 O003 79.4(2) 115 99_565 ?
O003 Gd1 O003 79.4(2) 17_556 99_565 ?
O003 Gd1 O003 79.4(2) 115 . ?
O003 Gd1 O003 79.4(2) 17_556 . ?
O003 Gd1 O003 129.3(6) 99_565 . ?
O003 Gd1 F002 139.90(16) 115 99_565 ?
O003 Gd1 F002 77.5(3) 17_556 99_565 ?
O003 Gd1 F002 139.90(16) 99_565 99_565 ?
O003 Gd1 F002 77.5(3) . 99_565 ?
O003 Gd1 F002 77.5(3) 115 98_556 ?
O003 Gd1 F002 139.90(16) 17_556 98_556 ?
O003 Gd1 F002 77.5(3) 99_565 98_556 ?
O003 Gd1 F002 139.90(16) . 98_556 ?
F002 Gd1 F002 100.4(6) 99_565 98_556 ?
O003 Gd1 F002 77.5(3) 115 4_566 ?
O003 Gd1 F002 139.90(16) 17_556 4_566 ?
O003 Gd1 F002 139.90(16) 99_565 4_566 ?
O003 Gd1 F002 77.5(3) . 4_566 ?
F002 Gd1 F002 65.8(3) 99_565 4_566 ?
F002 Gd1 F002 65.8(3) 98_556 4_566 ?
O003 Gd1 F002 139.90(16) 115 . ?
O003 Gd1 F002 77.5(3) 17_556 . ?
O003 Gd1 F002 77.5(3) 99_565 . ?
O003 Gd1 F002 139.90(16) . . ?
F002 Gd1 F002 65.8(3) 99_565 . ?
F002 Gd1 F002 65.8(3) 98_556 . ?
F002 Gd1 F002 100.4(6) 4_566 . ?
O003 Gd1 O1 64.7(3) 115 . ?
O003 Gd1 O1 64.7(3) 17_556 . ?
O003 Gd1 O1 64.7(3) 99_565 . ?
O003 Gd1 O1 64.7(3) . . ?
F002 Gd1 O1 129.8(3) 99_565 . ?
F002 Gd1 O1 129.8(3) 98_556 . ?
F002 Gd1 O1 129.8(3) 4_566 . ?
F002 Gd1 O1 129.8(3) . . ?
O003 Tb01 O003 129.3(6) 115 17_556 ?
O003 Tb01 O003 79.4(2) 115 99_565 ?
O003 Tb01 O003 79.4(2) 17_556 99_565 ?
O003 Tb01 O003 79.4(2) 115 . ?
O003 Tb01 O003 79.4(2) 17_556 . ?
O003 Tb01 O003 129.3(6) 99_565 . ?
O003 Tb01 F002 139.90(16) 115 99_565 ?
O003 Tb01 F002 77.5(3) 17_556 99_565 ?
O003 Tb01 F002 139.90(16) 99_565 99_565 ?
O003 Tb01 F002 77.5(3) . 99_565 ?
O003 Tb01 F002 77.5(3) 115 98_556 ?
O003 Tb01 F002 139.90(16) 17_556 98_556 ?
O003 Tb01 F002 77.5(3) 99_565 98_556 ?
O003 Tb01 F002 139.90(16) . 98_556 ?
F002 Tb01 F002 100.4(6) 99_565 98_556 ?
O003 Tb01 F002 77.5(3) 115 4_566 ?
O003 Tb01 F002 139.90(16) 17_556 4_566 ?
O003 Tb01 F002 139.90(16) 99_565 4_566 ?
O003 Tb01 F002 77.5(3) . 4_566 ?
F002 Tb01 F002 65.8(3) 99_565 4_566 ?
F002 Tb01 F002 65.8(3) 98_556 4_566 ?
O003 Tb01 F002 139.90(16) 115 . ?
O003 Tb01 F002 77.5(3) 17_556 . ?
O003 Tb01 F002 77.5(3) 99_565 . ?
O003 Tb01 F002 139.90(16) . . ?
F002 Tb01 F002 65.8(3) 99_565 . ?
F002 Tb01 F002 65.8(3) 98_556 . ?
F002 Tb01 F002 100.4(6) 4_566 . ?
O003 Tb01 O1 64.7(3) 115 . ?
O003 Tb01 O1 64.7(3) 17_556 . ?
O003 Tb01 O1 64.7(3) 99_565 . ?
O003 Tb01 O1 64.7(3) . . ?
F002 Tb01 O1 129.8(3) 99_565 . ?
F002 Tb01 O1 129.8(3) 98_556 . ?
F002 Tb01 O1 129.8(3) 4_566 . ?
F002 Tb01 O1 129.8(3) . . ?

_refine_diff_density_max         3.747
_refine_diff_density_min         -1.914
_refine_diff_density_rms         0.220






