#------------------------------------------------------------------------------
#$Date: 2022-01-18 10:32:00 +0200 (Tue, 18 Jan 2022) $
#$Revision: 272094 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/60/1566004.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1566004
loop_
_publ_author_name
'Bardonov, Daniil A.'
'Komarov, Pavel D.'
'Sadrtdinova, Guzelia I.'
'Besprozvannyh, Viktoria K.'
'Lyssenko, Konstantin A.'
'Gudovannyy, Alexei O.'
'Nifant'ev, Ilya E.'
'Minyaev, Mikhail E.'
'Roitershtein, Dmitrii M.'
_publ_section_title
;
 Cyclopentadienyl lanthanide borohydrides derived from the unsubstituted
 cyclopentadienyl ligand. Unprecedented structural diversity and
 ε-caprolactone polymerization
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              120638
_journal_paper_doi               10.1016/j.ica.2021.120638
_journal_volume                  529
_journal_year                    2022
_chemical_formula_sum            'C32.5 H58.5 B1.5 Na O8 Tb'
_chemical_formula_weight         775.41
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.8128(19)
_cell_length_b                   13.8128(19)
_cell_length_c                   33.700(7)
_cell_measurement_reflns_used    7332
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.21
_cell_measurement_theta_min      2.242
_cell_volume                     5568.3(16)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019), PLATON (Spek, 2020)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            53662
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.806
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.3807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       block
_exptl_crystal_F_000             2406
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.164
_refine_diff_density_max         1.555
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         8520
_refine_ls_number_restraints     292
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1589P)²+8.0819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2181
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7158
_reflns_number_total             8520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2022-529-120638.cif
_cod_data_source_block           8tb
_cod_original_cell_volume        5568.4(19)
_cod_original_formula_sum        'C32.50 H58.50 B1.50 Na O8 Tb'
_cod_database_code               1566004
_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.
;
_shelx_estimated_absorpt_t_min   0.536
_shelx_estimated_absorpt_t_max   0.739
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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 0.36257(16) 0.31474(10) 0.87646(3) 0.0537(4) Uani 0.852(5) 1 d . . P A 1
Tb1' Tb 0.3198(8) 0.2903(6) 0.88348(18) 0.0537(4) Uani 0.148(5) 1 d . . P A 2
Na1 Na 0.3560(3) 0.3310(4) 0.62629(12) 0.0535(9) Uani 1 1 d . . . . .
O1S O 0.267(2) 0.139(2) 0.5824(8) 0.219(11) Uani 1 1 d D U . . .
O2S O 0.2100(18) 0.2749(17) 0.5667(7) 0.183(6) Uani 1 1 d D U . . .
C1S C 0.164(3) 0.099(2) 0.5620(9) 0.182(6) Uani 1 1 d D U . . .
H1SA H 0.105501 0.039908 0.578921 0.219 Uiso 1 1 calc R U . . .
H1SB H 0.168702 0.060874 0.537676 0.219 Uiso 1 1 calc R U . . .
C2S C 0.1216(18) 0.1764(18) 0.5495(6) 0.184(6) Uani 1 1 d D U . . .
H2SA H 0.118139 0.182034 0.520319 0.221 Uiso 1 1 calc R U . . .
H2SB H 0.048103 0.155321 0.561383 0.221 Uiso 1 1 calc R U . . .
O3S O 0.3210(14) 0.4879(13) 0.5986(4) 0.123(5) Uani 1 1 d D . . . .
C3S C 0.176(2) 0.3547(15) 0.5585(9) 0.145(10) Uani 1 1 d D U . . .
H3SA H 0.114089 0.339921 0.576685 0.174 Uiso 1 1 calc R U . . .
H3SB H 0.146360 0.341691 0.531169 0.174 Uiso 1 1 calc R U . . .
O4S O 0.4488(19) 0.5152(11) 0.6629(4) 0.140(8) Uani 1 1 d D . . . .
C4S C 0.2648(19) 0.4774(17) 0.5623(6) 0.132(8) Uani 1 1 d D U . . .
H4SA H 0.317791 0.500660 0.539758 0.158 Uiso 1 1 calc R U . . .
H4SB H 0.229516 0.524616 0.562512 0.158 Uiso 1 1 calc R U . . .
O5S O 0.4678(18) 0.3523(14) 0.6896(6) 0.158(7) Uani 1 1 d D U . . .
C5S C 0.400(3) 0.6008(15) 0.6079(8) 0.166(12) Uani 1 1 d D U . . .
H5SA H 0.360966 0.644917 0.607799 0.199 Uiso 1 1 calc R U . . .
H5SB H 0.457693 0.631499 0.587006 0.199 Uiso 1 1 calc R U . . .
O6S O 0.3938(16) 0.1624(18) 0.6462(6) 0.154(7) Uani 1 1 d D . . . .
C6S C 0.455(2) 0.6144(13) 0.6479(6) 0.116(6) Uani 1 1 d D U . . .
H6SA H 0.535262 0.672445 0.645499 0.139 Uiso 1 1 calc R U . . .
H6SB H 0.420620 0.641430 0.667302 0.139 Uiso 1 1 calc R U . . .
O8S O 0.1986(9) 0.2537(9) 0.6663(3) 0.080(3) Uani 1 1 d . . . . .
C7S C 0.488(2) 0.520(2) 0.7022(5) 0.135(6) Uani 1 1 d D U . . .
H7SA H 0.426522 0.507784 0.720305 0.162 Uiso 1 1 calc R U . . .
H7SB H 0.549258 0.597911 0.706634 0.162 Uiso 1 1 calc R U . . .
O7S O 0.5074(7) 0.3945(11) 0.5846(3) 0.086(4) Uani 1 1 d . . . . .
C8S C 0.531(3) 0.443(2) 0.7157(9) 0.185(10) Uani 1 1 d D U . . .
H8SA H 0.612194 0.477012 0.711356 0.222 Uiso 1 1 calc R U . . .
H8SB H 0.512788 0.421528 0.743853 0.222 Uiso 1 1 calc R U . . .
C9S C 0.473(2) 0.2618(17) 0.7072(6) 0.117(7) Uani 1 1 d D U . . .
H9SA H 0.403770 0.211758 0.721802 0.141 Uiso 1 1 calc R U . . .
H9SB H 0.537696 0.288908 0.725561 0.141 Uiso 1 1 calc R U . . .
C10S C 0.4880(19) 0.203(2) 0.6716(7) 0.137(8) Uani 1 1 d D U . . .
H10A H 0.556254 0.255831 0.656855 0.164 Uiso 1 1 calc R U . . .
H10B H 0.497132 0.139940 0.680736 0.164 Uiso 1 1 calc R U . . .
C11S C 0.412(2) 0.112(2) 0.6125(6) 0.149(10) Uani 1 1 d D U . . .
H11A H 0.431172 0.054406 0.620513 0.178 Uiso 1 1 calc R U . . .
H11B H 0.472544 0.168136 0.595570 0.178 Uiso 1 1 calc R U . . .
C12S C 0.300(2) 0.059(2) 0.5914(9) 0.141(9) Uani 1 1 d D U . . .
H12A H 0.304817 0.024001 0.566529 0.170 Uiso 1 1 calc R U . . .
H12B H 0.242438 0.000268 0.608440 0.170 Uiso 1 1 calc R U . . .
C13S C 0.5077(15) 0.3854(17) 0.5439(5) 0.094(5) Uani 1 1 d D U . . .
H13A H 0.441204 0.382892 0.531716 0.113 Uiso 1 1 calc R U . B 1
H13B H 0.511885 0.318894 0.535557 0.113 Uiso 1 1 calc R U . B 1
C14S C 0.614(2) 0.493(2) 0.5339(12) 0.100(11) Uani 0.5 1 d D U P C 1
H14A H 0.634305 0.497581 0.505509 0.120 Uiso 0.5 1 calc R U P C 1
H14B H 0.609525 0.560265 0.541320 0.120 Uiso 0.5 1 calc R U P C 1
C15S C 0.695(3) 0.479(4) 0.5604(7) 0.097(11) Uani 0.5 1 d D U P C 1
H15A H 0.703434 0.413776 0.553037 0.116 Uiso 0.5 1 calc R U P C 1
H15B H 0.769212 0.547131 0.562942 0.116 Uiso 0.5 1 calc R U P C 1
C14" C 0.609(3) 0.420(4) 0.5293(12) 0.106(12) Uani 0.5 1 d D U P C 2
H14C H 0.617058 0.446259 0.501551 0.127 Uiso 0.5 1 calc R U P C 2
H14D H 0.631527 0.362277 0.531375 0.127 Uiso 0.5 1 calc R U P C 2
C15" C 0.673(4) 0.516(4) 0.5583(12) 0.106(13) Uani 0.5 1 d D U P C 2
H15C H 0.754344 0.542815 0.557959 0.127 Uiso 0.5 1 calc R U P C 2
H15D H 0.660289 0.579146 0.553100 0.127 Uiso 0.5 1 calc R U P C 2
C16S C 0.6197(12) 0.4571(16) 0.5960(5) 0.087(4) Uani 1 1 d D U . . .
H16A H 0.635856 0.415894 0.616594 0.104 Uiso 1 1 calc R U . C 1
H16B H 0.634487 0.529164 0.607549 0.104 Uiso 1 1 calc R U . C 1
C17S C 0.1465(19) 0.307(2) 0.6774(8) 0.119(7) Uani 1 1 d D U . . .
H17A H 0.136528 0.344557 0.654004 0.143 Uiso 1 1 calc R U . . .
H17B H 0.193978 0.365971 0.696732 0.143 Uiso 1 1 calc R U . . .
C18S C 0.0330(18) 0.232(2) 0.6961(9) 0.145(10) Uani 1 1 d D U . . .
H18A H -0.028311 0.204383 0.676429 0.174 Uiso 1 1 calc R U . . .
H18B H 0.017266 0.269222 0.718268 0.174 Uiso 1 1 calc R U . . .
C19S C 0.0538(18) 0.140(2) 0.7106(8) 0.132(8) Uani 1 1 d D U . . .
H19A H -0.010825 0.065244 0.704406 0.158 Uiso 1 1 calc R U . . .
H19B H 0.066581 0.145278 0.739627 0.158 Uiso 1 1 calc R U . . .
C20S C 0.1575(15) 0.1579(16) 0.6885(6) 0.095(5) Uani 1 1 d D U . . .
H20A H 0.214806 0.164672 0.707703 0.114 Uiso 1 1 calc R U . . .
H20B H 0.138422 0.093301 0.671000 0.114 Uiso 1 1 calc R U . . .
C1 C 0.2478(19) 0.3687(19) 0.9287(6) 0.110(6) Uani 1 1 d D . . . .
H1A H 0.197693 0.317273 0.949858 0.132 Uiso 1 1 calc R U . A 1
C2 C 0.2122(16) 0.378(2) 0.8919(6) 0.120(7) Uani 1 1 d D . . . .
H2A H 0.133629 0.343852 0.881923 0.144 Uiso 1 1 calc R U . A 1
C3 C 0.319(2) 0.4852(19) 0.8763(6) 0.118(6) Uani 1 1 d D . . . .
H3A H 0.321679 0.529095 0.852304 0.142 Uiso 1 1 calc R U . A 1
C4 C 0.4025(13) 0.5182(12) 0.9033(5) 0.078(3) Uani 1 1 d D . . . .
H4A H 0.476264 0.588956 0.901739 0.093 Uiso 1 1 calc R U . A 1
C5 C 0.3631(17) 0.4555(16) 0.9354(4) 0.091(4) Uani 1 1 d D . . . .
H5A H 0.403612 0.470405 0.961239 0.109 Uiso 1 1 calc R U . A 1
C1X C 0.396(3) 0.256(3) 0.9504(12) 0.110(6) Uani 0.5 1 d D . P A 1
H1XA H 0.375893 0.279009 0.975913 0.132 Uiso 0.5 1 calc R U P A 1
C2X C 0.500(3) 0.304(3) 0.9343(13) 0.120(7) Uani 0.5 1 d D . P A 1
H2XA H 0.571948 0.366258 0.945175 0.144 Uiso 0.5 1 calc R U P A 1
C3X C 0.482(3) 0.218(3) 0.9004(12) 0.118(6) Uani 0.5 1 d D . P A 1
H3XA H 0.544760 0.220258 0.884669 0.142 Uiso 0.5 1 calc R U P A 1
C4X C 0.375(3) 0.138(2) 0.8966(9) 0.078(3) Uani 0.5 1 d D . P A 1
H4XA H 0.347574 0.068944 0.880005 0.093 Uiso 0.5 1 calc R U P A 1
C5X C 0.323(3) 0.146(3) 0.9292(9) 0.091(4) Uani 0.5 1 d D . P A 1
H5XA H 0.247249 0.087559 0.938304 0.109 Uiso 0.5 1 calc R U P A 1
C1Y C 0.245(7) 0.116(5) 0.831(2) 0.110(6) Uani 0.25 1 d D . P A 2
H1YA H 0.241688 0.042649 0.835760 0.132 Uiso 0.25 1 calc R U P A 2
C2Y C 0.166(5) 0.143(7) 0.842(2) 0.120(7) Uani 0.25 1 d D . P A 2
H2YA H 0.088382 0.088813 0.850693 0.144 Uiso 0.25 1 calc R U P A 2
C3Y C 0.202(6) 0.248(6) 0.815(2) 0.118(6) Uani 0.25 1 d D . P A 2
H3YA H 0.151642 0.279229 0.808954 0.142 Uiso 0.25 1 calc R U P A 2
C4Y C 0.300(4) 0.285(4) 0.7980(16) 0.078(3) Uani 0.25 1 d D . P A 2
H4YA H 0.338824 0.349657 0.779471 0.093 Uiso 0.25 1 calc R U P A 2
C5Y C 0.328(5) 0.205(5) 0.8051(16) 0.091(4) Uani 0.25 1 d D . P A 2
H5YA H 0.395289 0.206609 0.793828 0.109 Uiso 0.25 1 calc R U P A 2
C1T C 0.333(2) 0.131(3) 0.9152(12) 0.110(6) Uani 0.5 1 d D . P A 2
H1TA H 0.266873 0.053390 0.917121 0.132 Uiso 0.5 1 calc R U P A 2
C2T C 0.431(3) 0.152(4) 0.8966(13) 0.120(7) Uani 0.5 1 d D . P A 2
H2TA H 0.444690 0.104532 0.877447 0.144 Uiso 0.5 1 calc R U P A 2
C3T C 0.513(3) 0.274(3) 0.9126(12) 0.118(6) Uani 0.5 1 d D . P A 2
H3TA H 0.591246 0.321459 0.902585 0.142 Uiso 0.5 1 calc R U P A 2
C4T C 0.472(3) 0.300(2) 0.9431(10) 0.078(3) Uani 0.5 1 d D . P A 2
H4TA H 0.515116 0.362928 0.962251 0.093 Uiso 0.5 1 calc R U P A 2
C5T C 0.368(3) 0.210(3) 0.9486(9) 0.091(4) Uani 0.5 1 d D . P A 2
H5TA H 0.325894 0.194531 0.974118 0.109 Uiso 0.5 1 calc R U P A 2
C1U C 0.555(6) 0.340(5) 0.835(2) 0.110(6) Uani 0.25 1 d D . P A 1
H1UA H 0.591395 0.294225 0.838493 0.132 Uiso 0.25 1 calc R U P A 1
C2U C 0.459(5) 0.309(4) 0.813(3) 0.120(7) Uani 0.25 1 d D . P A 1
H2UA H 0.427034 0.249484 0.792622 0.144 Uiso 0.25 1 calc R U P A 1
C3U C 0.462(6) 0.425(5) 0.811(2) 0.118(6) Uani 0.25 1 d D . P A 1
H3UA H 0.422606 0.442942 0.790419 0.142 Uiso 0.25 1 calc R U P A 1
C4U C 0.541(5) 0.502(4) 0.834(2) 0.078(3) Uani 0.25 1 d D . P A 1
H4UA H 0.561768 0.582666 0.836412 0.093 Uiso 0.25 1 calc R U P A 1
C5U C 0.594(4) 0.453(5) 0.8503(10) 0.091(4) Uani 0.25 1 d D . P A 1
H5UA H 0.658177 0.491992 0.869010 0.109 Uiso 0.25 1 calc R U P A 1
B1U B 0.212(3) 0.128(3) 0.8387(11) 0.101(9) Uani 0.75 1 d . U P D 4
B1T B 0.5614(16) 0.4692(16) 0.8424(7) 0.066(6) Uani 0.75 1 d . . P E 2
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'
Na Na 0.0362 0.0249 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2U Tb1 C3U 35.5(11) . .
C2U Tb1 C4X 84.8(15) . .
C3U Tb1 C4X 119.7(15) . .
C2U Tb1 C2 132.8(15) . .
C3U Tb1 C2 103.9(12) . .
C4X Tb1 C2 132.5(10) . .
C2U Tb1 C1 160.6(14) . .
C3U Tb1 C1 126.2(13) . .
C4X Tb1 C1 114.0(9) . .
C2 Tb1 C1 29.3(5) . .
C2U Tb1 C3X 77.0(16) . .
C3U Tb1 C3X 105.1(13) . .
C4X Tb1 C3X 29.1(6) . .
C2 Tb1 C3X 149.9(9) . .
C1 Tb1 C3X 121.7(9) . .
C2U Tb1 C3 111.9(14) . .
C3U Tb1 C3 77.0(14) . .
C4X Tb1 C3 163.3(9) . .
C2 Tb1 C3 34.0(6) . .
C1 Tb1 C3 49.3(6) . .
C3X Tb1 C3 152.0(10) . .
C2U Tb1 C1X 126.1(15) . .
C3U Tb1 C1X 144.7(13) . .
C4X Tb1 C1X 52.3(9) . .
C2 Tb1 C1X 101.1(8) . .
C1 Tb1 C1X 72.3(9) . .
C3X Tb1 C1X 49.4(9) . .
C3 Tb1 C1X 113.8(8) . .
C2U Tb1 C4 118.0(13) . .
C3U Tb1 C4 84.5(13) . .
C4X Tb1 C4 143.0(7) . .
C2 Tb1 C4 52.5(6) . .
C1 Tb1 C4 49.3(6) . .
C3X Tb1 C4 123.2(10) . .
C3 Tb1 C4 28.9(5) . .
C1X Tb1 C4 91.5(8) . .
C2U Tb1 C5 143.5(13) . .
C3U Tb1 C5 111.9(13) . .
C4X Tb1 C5 119.3(7) . .
C2 Tb1 C5 50.5(6) . .
C1 Tb1 C5 30.7(6) . .
C3X Tb1 C5 110.0(9) . .
C3 Tb1 C5 46.9(5) . .
C1X Tb1 C5 67.2(8) . .
C4 Tb1 C5 27.7(4) . .
C2U Tb1 C5X 113.7(15) . .
C3U Tb1 C5X 148.3(15) . .
C4X Tb1 C5X 28.9(6) . .
C2 Tb1 C5X 107.0(9) . .
C1 Tb1 C5X 85.3(8) . .
C3X Tb1 C5X 46.0(9) . .
C3 Tb1 C5X 134.4(8) . .
C1X Tb1 C5X 32.0(7) . .
C4 Tb1 C5X 120.5(7) . .
C5 Tb1 C5X 93.5(8) . .
C2U Tb1 C2X 101.7(15) . .
C3U Tb1 C2X 116.1(12) . .
C4X Tb1 C2X 53.5(8) . .
C2 Tb1 C2X 123.0(10) . .
C1 Tb1 C2X 93.9(9) . .
C3X Tb1 C2X 33.4(8) . .
C3 Tb1 C2X 120.1(10) . .
C1X Tb1 C2X 28.7(7) . .
C4 Tb1 C2X 91.7(8) . .
C5 Tb1 C2X 76.8(9) . .
C5X Tb1 C2X 49.9(8) . .
C1 Tb1' C2 33.7(6) . .
C1 Tb1' C2Y 110.9(16) . .
C2 Tb1' C2Y 89.5(17) . .
C1 Tb1' C1T 110.9(10) . .
C2 Tb1' C1T 137.2(10) . .
C2Y Tb1' C1T 85.9(16) . .
C1 Tb1' C5 32.6(6) . .
C2 Tb1' C5 54.4(7) . .
C2Y Tb1' C5 142.3(16) . .
C1T Tb1' C5 112.4(8) . .
C1 Tb1' C5T 84.8(8) . .
C2 Tb1' C5T 117.6(9) . .
C2Y Tb1' C5T 114.1(16) . .
C1T Tb1' C5T 32.7(7) . .
C5 Tb1' C5T 79.7(8) . .
C1 Tb1' C1Y 139.7(17) . .
C2 Tb1' C1Y 118.2(16) . .
C2Y Tb1' C1Y 29.8(11) . .
C1T Tb1' C1Y 70.6(14) . .
C5 Tb1' C1Y 172.1(16) . .
C5T Tb1' C1Y 103.3(14) . .
C1 Tb1' C3 52.4(7) . .
C2 Tb1' C3 35.3(7) . .
C2Y Tb1' C3 109.6(16) . .
C1T Tb1' C3 159.9(9) . .
C5 Tb1' C3 47.6(6) . .
C5T Tb1' C3 127.3(8) . .
C1Y Tb1' C3 128.9(13) . .
C1 Tb1' C3Y 107.6(12) . .
C2 Tb1' C3Y 75.3(12) . .
C2Y Tb1' C3Y 34.6(11) . .
C1T Tb1' C3Y 117.9(15) . .
C5 Tb1' C3Y 126.0(12) . .
C5T Tb1' C3Y 148.5(16) . .
C1Y Tb1' C3Y 48.8(14) . .
C3 Tb1' C3Y 80.6(13) . .
C1 Tb1' C4 50.7(6) . .
C2 Tb1' C4 53.9(7) . .
C2Y Tb1' C4 137.7(16) . .
C1T Tb1' C4 134.4(7) . .
C5 Tb1' C4 27.4(4) . .
C5T Tb1' C4 102.6(8) . .
C1Y Tb1' C4 153.0(12) . .
C3 Tb1' C4 28.2(5) . .
C3Y Tb1' C4 107.6(13) . .
C1 Tb1' C4T 89.6(9) . .
C2 Tb1' C4T 121.9(8) . .
C2Y Tb1' C4T 137.3(16) . .
C1T Tb1' C4T 51.4(7) . .
C5 Tb1' C4T 69.9(7) . .
C5T Tb1' C4T 28.2(6) . .
C1Y Tb1' C4T 116.1(15) . .
C3 Tb1' C4T 112.5(7) . .
C3Y Tb1' C4T 162.7(13) . .
C4 Tb1' C4T 84.4(6) . .
C1 Tb1' C4Y 126.9(11) . .
C2 Tb1' C4Y 93.4(11) . .
C2Y Tb1' C4Y 52.4(11) . .
C1T Tb1' C4Y 116.3(12) . .
C5 Tb1' C4Y 130.3(9) . .
C5T Tb1' C4Y 147.4(11) . .
C1Y Tb1' C4Y 48.9(11) . .
C3 Tb1' C4Y 83.7(10) . .
C3Y Tb1' C4Y 27.0(8) . .
C4 Tb1' C4Y 104.2(9) . .
C4T Tb1' C4Y 139.2(13) . .
O7S Na1 O8S 175.7(5) . .
O7S Na1 O4S 90.4(6) . .
O8S Na1 O4S 93.8(6) . .
O7S Na1 O5S 94.8(7) . .
O8S Na1 O5S 86.6(6) . .
O4S Na1 O5S 60.3(5) . .
O7S Na1 O3S 88.6(6) . .
O8S Na1 O3S 94.0(5) . .
O4S Na1 O3S 63.3(5) . .
O5S Na1 O3S 123.5(6) . .
O7S Na1 O2S 93.6(6) . .
O8S Na1 O2S 84.6(6) . .
O4S Na1 O2S 126.1(6) . .
O5S Na1 O2S 169.5(7) . .
O3S Na1 O2S 63.1(5) . .
O7S Na1 O1S 85.5(7) . .
O8S Na1 O1S 90.3(7) . .
O4S Na1 O1S 175.8(8) . .
O5S Na1 O1S 121.0(7) . .
O3S Na1 O1S 115.5(7) . .
O2S Na1 O1S 53.4(7) . .
O7S Na1 O6S 87.1(6) . .
O8S Na1 O6S 90.0(6) . .
O4S Na1 O6S 121.7(6) . .
O5S Na1 O6S 62.0(6) . .
O3S Na1 O6S 173.4(6) . .
O2S Na1 O6S 112.2(6) . .
O1S Na1 O6S 59.2(6) . .
C1S O1S C12S 116(2) . .
C1S O1S Na1 121(2) . .
C12S O1S Na1 118.2(19) . .
C2S O2S C3S 101.9(13) . .
C2S O2S Na1 138.3(14) . .
C3S O2S Na1 114.4(15) . .
O1S C1S C2S 121(2) . .
O2S C2S C1S 97(2) . .
C5S O3S C4S 112.4(15) . .
C5S O3S Na1 118.4(15) . .
C4S O3S Na1 122.8(13) . .
O2S C3S C4S 117(2) . .
C6S O4S C7S 116.5(17) . .
C6S O4S Na1 123.6(12) . .
C7S O4S Na1 119.6(13) . .
O3S C4S C3S 106.2(18) . .
C8S O5S C9S 104.1(17) . .
C8S O5S Na1 133.1(14) . .
C9S O5S Na1 122.7(13) . .
O3S C5S C6S 113.1(18) . .
C11S O6S C10S 108.8(16) . .
C11S O6S Na1 112.6(17) . .
C10S O6S Na1 110.0(14) . .
O4S C6S C5S 114.5(18) . .
C17S O8S C20S 107.9(12) . .
C17S O8S Na1 123.9(11) . .
C20S O8S Na1 127.1(10) . .
O4S C7S C8S 121(2) . .
C13S O7S C16S 106.1(11) . .
C13S O7S Na1 128.1(9) . .
C16S O7S Na1 125.7(9) . .
O5S C8S C7S 98.9(19) . .
O5S C9S C10S 102.8(18) . .
O6S C10S C9S 110.4(18) . .
O6S C11S C12S 102.6(19) . .
O1S C12S C11S 112(2) . .
C14" C13S O7S 113(2) . .
O7S C13S C14S 100(2) . .
C15S C14S C13S 99(2) . .
C16S C15S C14S 91(2) . .
C13S C14" C15" 97(3) . .
C16S C15" C14" 99(3) . .
O7S C16S C15" 101(2) . .
O7S C16S C15S 110.1(18) . .
O8S C17S C18S 113.6(19) . .
C17S C18S C19S 98.3(19) . .
C18S C19S C20S 105.2(18) . .
O8S C20S C19S 109.2(17) . .
C2 C1 C5 111.2(18) . .
C2 C1 Tb1' 73.1(12) . .
C5 C1 Tb1' 86.5(12) . .
C2 C1 Tb1 73.9(12) . .
C5 C1 Tb1 77.1(11) . .
C1 C2 C3 100.3(18) . .
C1 C2 Tb1' 73.3(12) . .
C3 C2 Tb1' 84.7(11) . .
C1 C2 Tb1 76.8(11) . .
C3 C2 Tb1 74.1(10) . .
C4 C3 C2 109.4(15) . .
C4 C3 Tb1 76.7(9) . .
C2 C3 Tb1 72.0(11) . .
C4 C3 Tb1' 81.3(9) . .
C2 C3 Tb1' 60.0(11) . .
C5 C4 C3 109.1(16) . .
C5 C4 Tb1 77.9(10) . .
C3 C4 Tb1 74.4(10) . .
C5 C4 Tb1' 70.1(10) . .
C3 C4 Tb1' 70.5(10) . .
C4 C5 C1 109.7(14) . .
C4 C5 Tb1' 82.5(10) . .
C1 C5 Tb1' 60.9(10) . .
C4 C5 Tb1 74.4(9) . .
C1 C5 Tb1 72.2(10) . .
C2X C1X C5X 108(2) . .
C2X C1X Tb1 77(3) . .
C5X C1X Tb1 75(2) . .
C1X C2X C3X 101(2) . .
C1X C2X Tb1 74(3) . .
C3X C2X Tb1 71.3(19) . .
C4X C3X C2X 113(2) . .
C4X C3X Tb1 71.5(19) . .
C2X C3X Tb1 75(2) . .
C3X C4X C5X 105(2) . .
C3X C4X Tb1 79.4(19) . .
C5X C4X Tb1 81.2(19) . .
C4X C5X C1X 111(2) . .
C4X C5X Tb1 69.9(18) . .
C1X C5X Tb1 73(2) . .
C2Y C1Y C5Y 108(3) . .
C2Y C1Y Tb1' 66(5) . .
C5Y C1Y Tb1' 81(4) . .
C1Y C2Y C3Y 100(3) . .
C1Y C2Y Tb1' 85(5) . .
C3Y C2Y Tb1' 80(5) . .
C4Y C3Y C2Y 113(3) . .
C4Y C3Y Tb1' 84(4) . .
C2Y C3Y Tb1' 66(4) . .
C3Y C4Y C5Y 106(3) . .
C3Y C4Y Tb1' 69(4) . .
C5Y C4Y Tb1' 78(3) . .
C4Y C5Y C1Y 112(3) . .
C4Y C5Y Tb1' 76(3) . .
C1Y C5Y Tb1' 69(4) . .
C2T C1T C5T 105(2) . .
C2T C1T Tb1' 96(3) . .
C5T C1T Tb1' 79(3) . .
C1T C2T C3T 100(2) . .
C1T C2T Tb1' 57(2) . .
C3T C2T Tb1' 73(2) . .
C4T C3T C2T 113(2) . .
C4T C3T Tb1' 73(2) . .
C2T C3T Tb1' 77(2) . .
C3T C4T C5T 105(2) . .
C3T C4T Tb1' 81(2) . .
C5T C4T Tb1' 69(2) . .
C4T C5T C1T 112(2) . .
C4T C5T Tb1' 83(2) . .
C1T C5T Tb1' 68(2) . .
C2U C1U C5U 108(3) . .
C2U C1U Tb1 62(4) . .
C5U C1U Tb1 77(3) . .
C1U C2U C3U 100(3) . .
C1U C2U Tb1 89(5) . .
C3U C2U Tb1 76(5) . .
C4U C3U C2U 113(3) . .
C4U C3U Tb1 88(5) . .
C2U C3U Tb1 69(5) . .
C3U C4U C5U 105(2) . .
C3U C4U Tb1 65(5) . .
C5U C4U Tb1 78(4) . .
C4U C5U C1U 113(2) . .
C4U C5U Tb1 76(4) . .
C1U C5U Tb1 73(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 C2U 2.53(9) .
Tb1 C3U 2.63(10) .
Tb1 C4X 2.62(3) .
Tb1 C2 2.68(2) .
Tb1 C1 2.711(18) .
Tb1 C3X 2.72(4) .
Tb1 C3 2.705(18) .
Tb1 C1X 2.73(5) .
Tb1 C4 2.734(14) .
Tb1 C5 2.776(17) .
Tb1 C5X 2.76(4) .
Tb1 C2X 2.78(4) .
Tb1' C1 2.36(2) .
Tb1' C2 2.36(2) .
Tb1' C2Y 2.52(10) .
Tb1' C1T 2.54(5) .
Tb1' C5 2.694(18) .
Tb1' C5T 2.69(4) .
Tb1' C1Y 2.75(9) .
Tb1' C3 2.71(2) .
Tb1' C3Y 2.72(8) .
Tb1' C4 2.840(15) .
Tb1' C4T 2.86(3) .
Tb1' C4Y 2.89(5) .
Na1 O7S 2.297(9) .
Na1 O8S 2.317(9) .
Na1 O4S 2.526(13) .
Na1 O5S 2.564(16) .
Na1 O3S 2.616(14) .
Na1 O2S 2.67(2) .
Na1 O1S 2.73(3) .
Na1 O6S 2.71(2) .
O1S C1S 1.419(3) .
O1S C12S 1.420(2) .
O2S C2S 1.419(2) .
O2S C3S 1.420(2) .
C1S C2S 1.519(4) .
O3S C5S 1.420(2) .
O3S C4S 1.420(2) .
C3S C4S 1.520(4) .
O4S C6S 1.419(3) .
O4S C7S 1.419(3) .
O5S C8S 1.419(3) .
O5S C9S 1.419(3) .
C5S C6S 1.517(4) .
O6S C11S 1.419(3) .
O6S C10S 1.419(3) .
O8S C17S 1.32(3) .
O8S C20S 1.37(2) .
C7S C8S 1.519(4) .
O7S C13S 1.380(18) .
O7S C16S 1.400(18) .
C9S C10S 1.518(4) .
C11S C12S 1.518(4) .
C13S C14" 1.33(4) .
C13S C14S 1.521(4) .
C14S C15S 1.520(4) .
C15S C16S 1.519(4) .
C14" C15" 1.521(4) .
C15" C16S 1.49(5) .
C17S C18S 1.518(4) .
C18S C19S 1.519(4) .
C19S C20S 1.520(4) .
C1 C2 1.36(2) .
C1 C5 1.45(3) .
C2 C3 1.57(3) .
C3 C4 1.36(2) .
C4 C5 1.32(2) .
C1X C2X 1.37(3) .
C1X C5X 1.51(3) .
C2X C3X 1.58(3) .
C3X C4X 1.34(3) .
C4X C5X 1.35(3) .
C1Y C2Y 1.37(3) .
C1Y C5Y 1.47(3) .
C2Y C3Y 1.57(3) .
C3Y C4Y 1.32(3) .
C4Y C5Y 1.35(3) .
C1T C2T 1.38(3) .
C1T C5T 1.48(3) .
C2T C3T 1.58(3) .
C3T C4T 1.31(3) .
C4T C5T 1.36(3) .
C1U C2U 1.36(3) .
C1U C5U 1.47(3) .
C2U C3U 1.58(3) .
C3U C4U 1.32(3) .
C4U C5U 1.34(3) .
