# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2466301'
loop_
_audit_author_name
_audit_author_address
'Nawal K Al Rasbi'
;Sultan Qaboos University
Oman
;
_audit_update_record             
;
2025-06-23 deposited with the CCDC.	2025-12-18 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            'C17.50 H13.50 F7.50 Na0.50 O7 Tb0.50'
_chemical_formula_weight         569.24

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.390(7)
_cell_length_b                   12.819(8)
_cell_length_c                   15.459(5)
_cell_angle_alpha                96.76(4)
_cell_angle_beta                 94.49(4)
_cell_angle_gamma                113.41(4)
_cell_volume                     2216(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    16894
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      67.03

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.729
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'w scan'
_diffrn_detector_area_resol_mean 6.67

_diffrn_reflns_number            29255
_diffrn_reflns_av_unetI/netI     0.1060
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.097
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             12785
_reflns_number_gt                7712
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0999P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0079(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12785
_refine_ls_number_parameters     596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1815
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.001
_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 0.47326(3) 0.05975(2) 0.61900(2) 0.04198(12) Uani 1 1 d . . . . .
O1 O 0.3942(4) -0.0964(3) 0.5072(3) 0.0492(10) Uani 1 1 d . . . . .
O2 O 0.6566(4) 0.2236(4) 0.6109(3) 0.0613(12) Uani 1 1 d . . . . .
O3 O 0.6116(4) -0.0282(4) 0.6303(3) 0.0567(11) Uani 1 1 d . . . . .
O4 O 0.3957(4) 0.1267(4) 0.5009(3) 0.0555(11) Uani 1 1 d . . . . .
O5 O 0.2710(4) 0.0097(4) 0.6337(3) 0.0614(12) Uani 1 1 d . . . . .
O6 O 0.4487(4) 0.2327(4) 0.6775(3) 0.0579(11) Uani 1 1 d . . . . .
O7 O 0.3981(4) -0.1005(4) 0.6988(3) 0.0639(12) Uani 1 1 d . . . . .
O8 O 0.5647(4) 0.1236(4) 0.7684(3) 0.0570(11) Uani 1 1 d . . . . .
O9 O 0.9204(7) 0.3527(7) 0.7694(5) 0.110(2) Uani 1 1 d . . . . .
O10 O 1.0209(9) 0.2488(9) 0.7327(7) 0.143(3) Uani 1 1 d . . . . .
O11 O 0.2760(8) 0.4231(6) -0.0475(6) 0.119(3) Uani 1 1 d . . . . .
O12 O 0.0437(9) 0.2462(7) 0.0690(7) 0.143(4) Uani 1 1 d . . . . .
O13 O 0.3372(13) 0.5236(9) 0.0783(7) 0.178(5) Uani 1 1 d . . . . .
O14 O 0.1651(11) 0.3535(10) 0.1829(8) 0.189(5) Uani 1 1 d . . . . .
F1 F 0.4426(15) 0.4314(8) 0.7642(9) 0.253(8) Uani 1 1 d . . . . .
F2 F 0.4685(13) 0.4422(8) 0.6506(13) 0.267(9) Uani 1 1 d . . . . .
F3 F 0.3089(8) 0.4143(6) 0.6789(10) 0.235(7) Uani 1 1 d . . . . .
F4 F 0.0052(5) 0.0376(5) 0.6088(5) 0.120(2) Uani 1 1 d . . . . .
F5 F 0.0449(5) -0.1018(5) 0.5618(5) 0.116(2) Uani 1 1 d . . . . .
F6 F 0.0475(5) -0.0610(7) 0.6967(5) 0.138(3) Uani 1 1 d . . . . .
F7 F 0.6216(12) 0.1484(16) 0.9766(6) 0.332(12) Uani 1 1 d . . . . .
F8 F 0.7428(14) 0.1255(10) 0.9302(11) 0.281(10) Uani 1 1 d . . . . .
F9 F 0.7109(11) 0.2524(6) 0.9042(6) 0.213(6) Uani 1 1 d . . . . .
F10 F 0.2723(8) -0.2607(7) 0.8146(7) 0.175(4) Uani 1 1 d . . . . .
F11 F 0.3432(9) -0.3172(5) 0.7153(5) 0.167(4) Uani 1 1 d . . . . .
F12 F 0.4310(8) -0.2741(6) 0.8410(6) 0.161(4) Uani 1 1 d . . . . .
F13 F 0.2429(10) 0.1939(10) 0.4189(7) 0.199(5) Uani 1 1 d . . . . .
F14 F 0.2355(9) 0.1056(10) 0.3071(6) 0.188(4) Uani 1 1 d . . . . .
F15 F 0.3814(8) 0.2490(10) 0.3482(12) 0.297(10) Uani 1 1 d . . . . .
C1 C 0.6761(5) 0.1941(5) 0.5362(4) 0.0458(13) Uani 1 1 d . . . . .
C2 C 0.7796(7) 0.2687(7) 0.4983(6) 0.078(2) Uani 1 1 d . . . . .
H2A H 0.754426 0.267086 0.436946 0.093 Uiso 1 1 calc R U . . .
H2B H 0.838273 0.236371 0.500167 0.093 Uiso 1 1 calc R U . . .
C3 C 0.8376(6) 0.3912(6) 0.5424(5) 0.0593(17) Uani 1 1 d . . . . .
C4 C 0.7851(11) 0.4640(10) 0.5198(7) 0.102(3) Uani 1 1 d . . . . .
H4 H 0.718457 0.438303 0.477618 0.123 Uiso 1 1 calc R U . . .
C5 C 0.838(2) 0.5774(17) 0.5635(13) 0.186(12) Uani 1 1 d . . . . .
H5 H 0.803885 0.627697 0.550154 0.223 Uiso 1 1 calc R U . . .
C6 C 0.933(2) 0.6166(13) 0.6230(15) 0.206(16) Uani 1 1 d . . . . .
H6 H 0.963216 0.692326 0.651880 0.247 Uiso 1 1 calc R U . . .
C7 C 0.9839(12) 0.5489(11) 0.6413(9) 0.133(6) Uani 1 1 d . . . . .
H7 H 1.053898 0.578714 0.680506 0.160 Uiso 1 1 calc R U . . .
C8 C 0.9363(7) 0.4339(8) 0.6038(6) 0.078(2) Uani 1 1 d . . . . .
C9 C 0.9989(12) 0.3633(15) 0.6338(8) 0.137(5) Uani 1 1 d . . . . .
H9A H 0.980708 0.297914 0.587983 0.164 Uiso 1 1 calc R U . . .
H9B H 1.083741 0.409556 0.640162 0.164 Uiso 1 1 calc R U . . .
C10 C 0.9704(8) 0.3198(10) 0.7167(7) 0.091(3) Uani 1 1 d . . . . .
C11 C 1.0050(18) 0.2013(15) 0.8153(11) 0.174(8) Uani 1 1 d . . . . .
H11A H 1.045830 0.151645 0.818380 0.262 Uiso 1 1 calc R U . . .
H11B H 1.036996 0.263194 0.864279 0.262 Uiso 1 1 calc R U . . .
H11C H 0.921996 0.158082 0.817112 0.262 Uiso 1 1 calc R U . . .
C12 C 0.0760(8) -0.0141(8) 0.6268(7) 0.082(2) Uani 1 1 d . . . . .
C13 C 0.2060(6) 0.0631(6) 0.6363(5) 0.0636(18) Uani 1 1 d . . . . .
C14 C 0.2414(7) 0.1815(7) 0.6524(6) 0.0674(19) Uani 1 1 d . . . . .
H14 H 0.183824 0.210898 0.649640 0.081 Uiso 1 1 calc R U . . .
C15 C 0.3614(7) 0.2582(6) 0.6728(5) 0.0601(17) Uani 1 1 d . . . . .
C16 C 0.3883(9) 0.3831(7) 0.6906(8) 0.087(3) Uani 1 1 d . . . . .
C17 C 0.3707(10) -0.2447(8) 0.7842(6) 0.092(3) Uani 1 1 d . . . . .
C18 C 0.4335(6) -0.1202(6) 0.7693(5) 0.0600(17) Uani 1 1 d . . . . .
C19 C 0.5196(7) -0.0422(6) 0.8361(4) 0.0638(18) Uani 1 1 d . . . . .
H19 H 0.539007 -0.068172 0.886213 0.077 Uiso 1 1 calc R U . . .
C20 C 0.5763(7) 0.0722(6) 0.8293(4) 0.0583(16) Uani 1 1 d . . . . .
C21 C 0.6635(12) 0.1524(9) 0.9092(6) 0.098(4) Uani 1 1 d . . . . .
C22 C 0.3730(6) 0.1009(6) 0.4209(5) 0.0575(16) Uani 1 1 d . . . . .
C23 C 0.3147(11) 0.1693(10) 0.3744(7) 0.096(3) Uani 1 1 d . . . . .
C24 C -0.0186(13) 0.3229(13) 0.0811(12) 0.159(6) Uani 1 1 d . . . . .
H23A H -0.082824 0.300235 0.034108 0.239 Uiso 1 1 calc R U . . .
H24B H -0.049471 0.317382 0.136275 0.239 Uiso 1 1 calc R U . . .
H24C H 0.035901 0.400948 0.080869 0.239 Uiso 1 1 calc R U . . .
C25 C 0.1316(12) 0.2695(9) 0.1289(8) 0.103(4) Uani 1 1 d . . . . .
C26 C 0.1815(12) 0.1831(10) 0.1197(7) 0.104(3) Uani 1 1 d . . . . .
H26A H 0.122478 0.111394 0.131677 0.125 Uiso 1 1 calc R U . . .
H26B H 0.249135 0.207590 0.165217 0.125 Uiso 1 1 calc R U . . .
C27 C 0.2216(8) 0.1577(7) 0.0328(5) 0.072(2) Uani 1 1 d . . . . .
C28 C 0.1672(10) 0.0488(8) -0.0164(7) 0.094(3) Uani 1 1 d . . . . .
H28 H 0.105190 -0.006738 0.004831 0.112 Uiso 1 1 calc R U . . .
C29 C 0.1992(11) 0.0186(9) -0.0937(7) 0.099(3) Uani 1 1 d . . . . .
H29 H 0.158951 -0.055610 -0.125005 0.118 Uiso 1 1 calc R U . . .
C30 C 0.2892(13) 0.0963(12) -0.1246(8) 0.113(4) Uani 1 1 d . . . . .
H30 H 0.312051 0.076542 -0.177857 0.136 Uiso 1 1 calc R U . . .
C31 C 0.3486(10) 0.2064(10) -0.0773(8) 0.101(3) Uani 1 1 d . . . . .
H31 H 0.411781 0.259722 -0.099232 0.121 Uiso 1 1 calc R U . . .
C32 C 0.3160(8) 0.2398(7) 0.0029(6) 0.077(2) Uani 1 1 d . . . . .
C33 C 0.3811(9) 0.3603(9) 0.0520(8) 0.105(3) Uani 1 1 d . . . . .
H33A H 0.462469 0.389383 0.039476 0.126 Uiso 1 1 calc R U . . .
H33B H 0.383222 0.357498 0.114478 0.126 Uiso 1 1 calc R U . . .
C34 C 0.3294(9) 0.4446(8) 0.0310(7) 0.083(2) Uani 1 1 d . . . . .
C35 C 0.2304(15) 0.5025(11) -0.0726(10) 0.151(6) Uani 1 1 d . . . . .
H77A H 0.192565 0.477354 -0.132512 0.227 Uiso 1 1 calc R U . . .
H77B H 0.173484 0.506254 -0.035042 0.227 Uiso 1 1 calc R U . . .
H77C H 0.294188 0.577336 -0.067350 0.227 Uiso 1 1 calc R U . . .
Na1 Na 0.7126(7) 0.4006(7) 0.7491(5) 0.183(3) 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
Tb1 O1 2.306(4) . ?
Tb1 O5 2.364(5) . ?
Tb1 O8 2.387(5) . ?
Tb1 O4 2.396(4) . ?
Tb1 O3 2.403(5) . ?
Tb1 O7 2.422(5) . ?
Tb1 O2 2.429(5) . ?
Tb1 O6 2.436(4) . ?
Tb1 O1 2.613(4) 2_656 ?
Tb1 C1 2.917(6) . ?
O1 C1 1.274(7) 2_656 ?
O2 C1 1.244(7) . ?
O2 Na1 2.751(8) . ?
O3 C22 1.234(8) 2_656 ?
O4 C22 1.223(8) . ?
O5 C13 1.247(8) . ?
O6 C15 1.247(8) . ?
O7 C18 1.233(8) . ?
O8 C20 1.240(8) . ?
O9 C10 1.196(11) . ?
O9 Na1 2.878(10) . ?
O10 C10 1.328(13) . ?
O10 C11 1.473(16) . ?
O11 C34 1.280(12) . ?
O11 C35 1.422(14) . ?
O12 C25 1.285(15) . ?
O12 C24 1.477(16) . ?
O13 C34 1.142(12) . ?
O13 Na1 2.927(13) 2_666 ?
O14 C25 1.187(13) . ?
O14 Na1 2.918(13) 2_666 ?
F1 C16 1.230(14) . ?
F2 C16 1.245(14) . ?
F3 C16 1.209(11) . ?
F4 C12 1.324(10) . ?
F5 C12 1.324(11) . ?
F6 C12 1.303(11) . ?
F7 C21 1.197(14) . ?
F8 C21 1.198(15) . ?
F9 C21 1.195(12) . ?
F10 C17 1.291(14) . ?
F11 C17 1.254(12) . ?
F12 C17 1.293(11) . ?
F13 C23 1.277(13) . ?
F14 C23 1.310(14) . ?
F15 C23 1.170(13) . ?
C1 C2 1.475(9) . ?
C2 C3 1.489(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.364(11) . ?
C3 C4 1.393(12) . ?
C4 C5 1.39(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.32(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.30(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.496(15) . ?
C9 C10 1.470(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.503(11) . ?
C13 C14 1.386(10) . ?
C14 C15 1.404(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.486(11) . ?
C17 C18 1.527(11) . ?
C18 C19 1.393(10) . ?
C19 C20 1.373(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.536(12) . ?
C22 C23 1.542(10) . ?
C24 H23A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.466(16) . ?
C26 C27 1.513(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.379(13) . ?
C27 C32 1.382(12) . ?
C28 C29 1.350(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.333(16) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(17) . ?
C30 H30 0.9300 . ?
C31 C32 1.406(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.499(13) . ?
C33 C34 1.512(14) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C35 H77A 0.9600 . ?
C35 H77B 0.9600 . ?
C35 H77C 0.9600 . ?

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
O1 Tb1 O5 82.57(17) . . ?
O1 Tb1 O8 144.49(15) . . ?
O5 Tb1 O8 101.76(18) . . ?
O1 Tb1 O4 75.08(15) . . ?
O5 Tb1 O4 74.10(17) . . ?
O8 Tb1 O4 140.27(15) . . ?
O1 Tb1 O3 76.89(16) . . ?
O5 Tb1 O3 137.24(16) . . ?
O8 Tb1 O3 76.52(16) . . ?
O4 Tb1 O3 133.33(15) . . ?
O1 Tb1 O7 77.69(16) . . ?
O5 Tb1 O7 68.98(17) . . ?
O8 Tb1 O7 71.41(16) . . ?
O4 Tb1 O7 136.29(17) . . ?
O3 Tb1 O7 70.20(17) . . ?
O1 Tb1 O2 121.09(16) . . ?
O5 Tb1 O2 142.05(16) . . ?
O8 Tb1 O2 76.44(17) . . ?
O4 Tb1 O2 83.55(18) . . ?
O3 Tb1 O2 79.96(18) . . ?
O7 Tb1 O2 140.12(17) . . ?
O1 Tb1 O6 141.40(15) . . ?
O5 Tb1 O6 71.06(16) . . ?
O8 Tb1 O6 70.47(16) . . ?
O4 Tb1 O6 70.95(16) . . ?
O3 Tb1 O6 141.06(16) . . ?
O7 Tb1 O6 116.04(17) . . ?
O2 Tb1 O6 72.81(17) . . ?
O1 Tb1 O1 70.40(16) . 2_656 ?
O5 Tb1 O1 137.37(16) . 2_656 ?
O8 Tb1 O1 119.50(15) . 2_656 ?
O4 Tb1 O1 67.56(15) . 2_656 ?
O3 Tb1 O1 68.21(15) . 2_656 ?
O7 Tb1 O1 131.92(16) . 2_656 ?
O2 Tb1 O1 50.71(14) . 2_656 ?
O6 Tb1 O1 111.35(15) . 2_656 ?
O1 Tb1 C1 96.29(16) . . ?
O5 Tb1 C1 146.91(17) . . ?
O8 Tb1 C1 98.08(17) . . ?
O4 Tb1 C1 73.70(17) . . ?
O3 Tb1 C1 73.19(17) . . ?
O7 Tb1 C1 143.32(17) . . ?
O2 Tb1 C1 24.84(15) . . ?
O6 Tb1 C1 91.36(17) . . ?
O1 Tb1 C1 25.89(14) 2_656 . ?
C1 O1 Tb1 159.9(4) 2_656 . ?
C1 O1 Tb1 90.5(4) 2_656 2_656 ?
Tb1 O1 Tb1 109.60(15) . 2_656 ?
C1 O2 Tb1 100.1(4) . . ?
C1 O2 Na1 146.2(4) . . ?
Tb1 O2 Na1 112.7(3) . . ?
C22 O3 Tb1 131.8(4) 2_656 . ?
C22 O4 Tb1 136.8(4) . . ?
C13 O5 Tb1 134.7(5) . . ?
C15 O6 Tb1 132.2(5) . . ?
C18 O7 Tb1 133.5(5) . . ?
C20 O8 Tb1 133.2(4) . . ?
C10 O9 Na1 131.6(7) . . ?
C10 O10 C11 118.2(10) . . ?
C34 O11 C35 117.1(9) . . ?
C25 O12 C24 114.4(10) . . ?
C34 O13 Na1 143.8(10) . 2_666 ?
C25 O14 Na1 155.8(11) . 2_666 ?
O2 C1 O1 118.6(6) . 2_656 ?
O2 C1 C2 121.5(6) . . ?
O1 C1 C2 119.9(6) 2_656 . ?
O2 C1 Tb1 55.1(3) . . ?
O1 C1 Tb1 63.6(3) 2_656 . ?
C2 C1 Tb1 176.3(5) . . ?
C1 C2 C3 115.5(7) . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C8 C3 C4 119.2(9) . . ?
C8 C3 C2 123.8(8) . . ?
C4 C3 C2 117.0(9) . . ?
C5 C4 C3 116.7(13) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 H4 121.7 . . ?
C6 C5 C4 123.0(17) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C7 C6 C5 119.9(16) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 121.4(16) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 119.7(11) . . ?
C3 C8 C9 123.7(10) . . ?
C7 C8 C9 116.6(12) . . ?
C10 C9 C8 116.3(9) . . ?
C10 C9 H9A 108.2 . . ?
C8 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
C8 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
O9 C10 O10 122.5(11) . . ?
O9 C10 C9 125.7(11) . . ?
O10 C10 C9 111.4(9) . . ?
O10 C11 H11A 109.5 . . ?
O10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
F6 C12 F4 108.4(8) . . ?
F6 C12 F5 105.0(8) . . ?
F4 C12 F5 104.9(8) . . ?
F6 C12 C13 111.9(8) . . ?
F4 C12 C13 114.0(8) . . ?
F5 C12 C13 111.9(8) . . ?
O5 C13 C14 127.4(7) . . ?
O5 C13 C12 113.5(7) . . ?
C14 C13 C12 119.0(7) . . ?
C13 C14 C15 122.0(6) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
O6 C15 C14 126.8(6) . . ?
O6 C15 C16 116.1(7) . . ?
C14 C15 C16 117.1(7) . . ?
F3 C16 F1 106.7(12) . . ?
F3 C16 F2 105.9(12) . . ?
F1 C16 F2 94.7(12) . . ?
F3 C16 C15 119.4(9) . . ?
F1 C16 C15 113.8(9) . . ?
F2 C16 C15 113.2(10) . . ?
F11 C17 F10 105.6(11) . . ?
F11 C17 F12 107.2(11) . . ?
F10 C17 F12 105.4(9) . . ?
F11 C17 C18 113.6(8) . . ?
F10 C17 C18 110.6(9) . . ?
F12 C17 C18 113.8(8) . . ?
O7 C18 C19 127.6(7) . . ?
O7 C18 C17 114.6(7) . . ?
C19 C18 C17 117.8(7) . . ?
C20 C19 C18 121.3(6) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
O8 C20 C19 129.5(7) . . ?
O8 C20 C21 113.3(7) . . ?
C19 C20 C21 117.1(7) . . ?
F9 C21 F7 105.6(13) . . ?
F9 C21 F8 105.0(15) . . ?
F7 C21 F8 99.2(13) . . ?
F9 C21 C20 117.1(7) . . ?
F7 C21 C20 114.1(12) . . ?
F8 C21 C20 113.8(10) . . ?
O4 C22 O3 131.0(6) . 2_656 ?
O4 C22 C23 115.8(7) . . ?
O3 C22 C23 113.2(7) 2_656 . ?
F15 C23 F13 112.6(12) . . ?
F15 C23 F14 106.5(12) . . ?
F13 C23 F14 96.2(10) . . ?
F15 C23 C22 114.5(10) . . ?
F13 C23 C22 112.9(9) . . ?
F14 C23 C22 112.5(9) . . ?
O12 C24 H23A 109.5 . . ?
O12 C24 H24B 109.5 . . ?
H23A C24 H24B 109.5 . . ?
O12 C24 H24C 109.5 . . ?
H23A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O14 C25 O12 120.9(14) . . ?
O14 C25 C26 126.9(15) . . ?
O12 C25 C26 112.2(10) . . ?
C25 C26 C27 118.1(9) . . ?
C25 C26 H26A 107.8 . . ?
C27 C26 H26A 107.8 . . ?
C25 C26 H26B 107.8 . . ?
C27 C26 H26B 107.8 . . ?
H26A C26 H26B 107.1 . . ?
C28 C27 C32 118.6(9) . . ?
C28 C27 C26 119.8(9) . . ?
C32 C27 C26 121.5(9) . . ?
C29 C28 C27 123.5(10) . . ?
C29 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
C30 C29 C28 119.3(11) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 119.8(11) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C32 121.8(10) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C27 C32 C31 117.0(9) . . ?
C27 C32 C33 122.5(9) . . ?
C31 C32 C33 120.5(9) . . ?
C32 C33 C34 115.5(9) . . ?
C32 C33 H33A 108.4 . . ?
C34 C33 H33A 108.4 . . ?
C32 C33 H33B 108.4 . . ?
C34 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
O13 C34 O11 120.3(11) . . ?
O13 C34 C33 125.3(11) . . ?
O11 C34 C33 114.4(9) . . ?
O11 C35 H77A 109.5 . . ?
O11 C35 H77B 109.5 . . ?
H77A C35 H77B 109.5 . . ?
O11 C35 H77C 109.5 . . ?
H77A C35 H77C 109.5 . . ?
H77B C35 H77C 109.5 . . ?
O2 Na1 O9 79.3(3) . . ?
O2 Na1 O14 148.3(4) . 2_666 ?
O9 Na1 O14 95.8(4) . 2_666 ?
O2 Na1 O13 147.2(4) . 2_666 ?
O9 Na1 O13 109.8(4) . 2_666 ?
O14 Na1 O13 64.0(4) 2_666 2_666 ?

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
Tb1 O2 C1 O1 -2.8(6) . . . 2_656 ?
Na1 O2 C1 O1 -168.4(6) . . . 2_656 ?
Tb1 O2 C1 C2 178.5(6) . . . . ?
Na1 O2 C1 C2 12.8(13) . . . . ?
Na1 O2 C1 Tb1 -165.7(9) . . . . ?
O2 C1 C2 C3 -16.4(12) . . . . ?
O1 C1 C2 C3 164.8(6) 2_656 . . . ?
C1 C2 C3 C8 97.6(10) . . . . ?
C1 C2 C3 C4 -81.0(10) . . . . ?
C8 C3 C4 C5 -0.9(14) . . . . ?
C2 C3 C4 C5 177.8(10) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C4 C5 C6 C7 2(3) . . . . ?
C5 C6 C7 C8 -4(3) . . . . ?
C4 C3 C8 C7 -1.2(13) . . . . ?
C2 C3 C8 C7 -179.9(8) . . . . ?
C4 C3 C8 C9 179.2(9) . . . . ?
C2 C3 C8 C9 0.6(13) . . . . ?
C6 C7 C8 C3 3.9(19) . . . . ?
C6 C7 C8 C9 -176.5(14) . . . . ?
C3 C8 C9 C10 -98.4(13) . . . . ?
C7 C8 C9 C10 82.0(14) . . . . ?
Na1 O9 C10 O10 -144.2(9) . . . . ?
Na1 O9 C10 C9 44.9(17) . . . . ?
C11 O10 C10 O9 5.5(19) . . . . ?
C11 O10 C10 C9 177.5(13) . . . . ?
C8 C9 C10 O9 -14.8(19) . . . . ?
C8 C9 C10 O10 173.5(11) . . . . ?
Tb1 O5 C13 C14 -17.2(13) . . . . ?
Tb1 O5 C13 C12 167.4(6) . . . . ?
F6 C12 C13 O5 71.6(10) . . . . ?
F4 C12 C13 O5 -164.9(8) . . . . ?
F5 C12 C13 O5 -46.0(11) . . . . ?
F6 C12 C13 C14 -104.2(10) . . . . ?
F4 C12 C13 C14 19.3(13) . . . . ?
F5 C12 C13 C14 138.2(9) . . . . ?
O5 C13 C14 C15 -3.2(14) . . . . ?
C12 C13 C14 C15 171.9(8) . . . . ?
Tb1 O6 C15 C14 19.6(12) . . . . ?
Tb1 O6 C15 C16 -160.3(6) . . . . ?
C13 C14 C15 O6 1.3(13) . . . . ?
C13 C14 C15 C16 -178.8(9) . . . . ?
O6 C15 C16 F3 173.0(12) . . . . ?
C14 C15 C16 F3 -6.9(17) . . . . ?
O6 C15 C16 F1 -59.4(16) . . . . ?
C14 C15 C16 F1 120.7(14) . . . . ?
O6 C15 C16 F2 47.2(16) . . . . ?
C14 C15 C16 F2 -132.7(13) . . . . ?
Tb1 O7 C18 C19 14.7(13) . . . . ?
Tb1 O7 C18 C17 -167.5(6) . . . . ?
F11 C17 C18 O7 35.3(14) . . . . ?
F10 C17 C18 O7 -83.2(11) . . . . ?
F12 C17 C18 O7 158.4(10) . . . . ?
F11 C17 C18 C19 -146.6(10) . . . . ?
F10 C17 C18 C19 94.8(11) . . . . ?
F12 C17 C18 C19 -23.5(15) . . . . ?
O7 C18 C19 C20 0.6(13) . . . . ?
C17 C18 C19 C20 -177.2(8) . . . . ?
Tb1 O8 C20 C19 -14.2(12) . . . . ?
Tb1 O8 C20 C21 168.8(7) . . . . ?
C18 C19 C20 O8 -0.9(13) . . . . ?
C18 C19 C20 C21 175.9(9) . . . . ?
O8 C20 C21 F9 -1.0(16) . . . . ?
C19 C20 C21 F9 -178.4(12) . . . . ?
O8 C20 C21 F7 123.1(16) . . . . ?
C19 C20 C21 F7 -54.3(19) . . . . ?
O8 C20 C21 F8 -124.1(14) . . . . ?
C19 C20 C21 F8 58.6(17) . . . . ?
Tb1 O4 C22 O3 -3.7(13) . . . 2_656 ?
Tb1 O4 C22 C23 176.1(6) . . . . ?
O4 C22 C23 F15 94.9(15) . . . . ?
O3 C22 C23 F15 -85.3(15) 2_656 . . . ?
O4 C22 C23 F13 -35.8(14) . . . . ?
O3 C22 C23 F13 144.0(11) 2_656 . . . ?
O4 C22 C23 F14 -143.4(10) . . . . ?
O3 C22 C23 F14 36.5(13) 2_656 . . . ?
Na1 O14 C25 O12 -76(3) 2_666 . . . ?
Na1 O14 C25 C26 103(3) 2_666 . . . ?
C24 O12 C25 O14 -7.6(19) . . . . ?
C24 O12 C25 C26 173.3(11) . . . . ?
O14 C25 C26 C27 -123.7(14) . . . . ?
O12 C25 C26 C27 55.3(14) . . . . ?
C25 C26 C27 C28 -117.6(11) . . . . ?
C25 C26 C27 C32 65.8(14) . . . . ?
C32 C27 C28 C29 -1.8(14) . . . . ?
C26 C27 C28 C29 -178.6(10) . . . . ?
C27 C28 C29 C30 1.1(17) . . . . ?
C28 C29 C30 C31 0.1(18) . . . . ?
C29 C30 C31 C32 -0.6(17) . . . . ?
C28 C27 C32 C31 1.2(12) . . . . ?
C26 C27 C32 C31 177.9(9) . . . . ?
C28 C27 C32 C33 -179.7(8) . . . . ?
C26 C27 C32 C33 -3.0(13) . . . . ?
C30 C31 C32 C27 -0.1(15) . . . . ?
C30 C31 C32 C33 -179.2(10) . . . . ?
C27 C32 C33 C34 -87.3(12) . . . . ?
C31 C32 C33 C34 91.8(12) . . . . ?
Na1 O13 C34 O11 124.5(13) 2_666 . . . ?
Na1 O13 C34 C33 -57(2) 2_666 . . . ?
C35 O11 C34 O13 1.3(19) . . . . ?
C35 O11 C34 C33 -177.1(11) . . . . ?
C32 C33 C34 O13 151.6(13) . . . . ?
C32 C33 C34 O11 -30.1(14) . . . . ?

_refine_diff_density_max         1.393
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.141



