#------------------------------------------------------------------------------
#$Date: 2019-11-29 19:39:25 +0200 (Fri, 29 Nov 2019) $
#$Revision: 244809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/29/7702917.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_7702917
loop_
_publ_author_name
'She, Shixiong'
'Chen, Yanmei'
'Zaworotko, Michael J.'
'Liu, Wei'
'Cao, Yanyuan'
'Wu, Jian'
'Li, Yahong'
_publ_section_title
;
 Synthesis, structures and magnetic properties of a family of
 nitrate-bridged octanuclear [Na2Ln6] (Ln = Dy, Tb, Gd, Sm) complexes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10433
_journal_page_last               10438
_journal_paper_doi               10.1039/c3dt50417d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C138 H127 N11 Na2 O49 Tb6, 2(NO3),14(H2O), 1(C2H6O)'
_chemical_formula_sum            'C140 H161 N13 Na2 O69 Tb6'
_chemical_formula_weight         4129.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-02-09
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.0500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.8424(5)
_cell_length_b                   19.6010(3)
_cell_length_c                   30.8266(5)
_cell_measurement_reflns_used    9698
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.24
_cell_measurement_theta_min      2.22
_cell_volume                     16906.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            90594
_diffrn_reflns_theta_full        30.36
_diffrn_reflns_theta_max         30.36
_diffrn_reflns_theta_min         1.46
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8392
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
 ?
;
_refine_diff_density_max         2.061
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         25263
_refine_ls_number_restraints     256
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                19074
_reflns_number_total             25263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50417d.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7702917
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.439911(6) 0.434911(8) 0.304598(6) 0.03178(5) Uani 1 1 d . A .
Tb2 Tb 0.469444(6) 0.636554(8) 0.297686(5) 0.02662(5) Uani 1 1 d . . .
Tb3 Tb 0.559809(6) 0.776859(8) 0.291844(5) 0.03055(5) Uani 1 1 d . . .
Na1 Na 0.55273(6) 0.36081(8) 0.31325(6) 0.0477(4) Uani 1 1 d D . .
O1 O 0.47769(9) 0.75506(12) 0.28350(8) 0.0311(5) Uani 1 1 d . . .
H1A H 0.4662 0.7800 0.3010 0.037 Uiso 1 1 d R . .
O2 O 0.54320(8) 0.65837(11) 0.28048(7) 0.0274(5) Uani 1 1 d . . .
H2A H 0.5654 0.6335 0.2962 0.033 Uiso 1 1 d R . .
O3 O 0.40006(10) 0.41553(14) 0.23086(9) 0.0424(6) Uani 1 1 d . . .
O4 O 0.35600(12) 0.37386(18) 0.16832(11) 0.0590(9) Uani 1 1 d . . .
O5 O 0.47455(10) 0.33153(13) 0.31727(9) 0.0415(6) Uani 1 1 d . . .
O6 O 0.55142(12) 0.27843(17) 0.37100(12) 0.0616(9) Uani 1 1 d . A .
O7 O 0.55919(19) 0.2634(2) 0.26946(15) 0.0959(14) Uani 1 1 d . . .
H7A H 0.5528 0.2654 0.2418 0.144 Uiso 1 1 d RD . .
H7B H 0.5593 0.2243 0.2794 0.144 Uiso 1 1 d RD . .
O8 O 0.5000 0.42840(17) 0.2500 0.0336(7) Uani 1 2 d SU . .
O9 O 0.46813(8) 0.52597(12) 0.26481(8) 0.0311(5) Uani 1 1 d U A .
O10 O 0.43485(12) 0.41347(16) 0.38150(10) 0.0538(8) Uani 1 1 d . . .
H10A H 0.4087 0.3929 0.3824 0.065 Uiso 1 1 d R A .
O11 O 0.36767(10) 0.48974(15) 0.31306(10) 0.0471(7) Uani 1 1 d . . .
O12 O 0.43121(9) 0.55204(13) 0.33846(9) 0.0365(6) Uani 1 1 d . . .
O13 O 0.38538(10) 0.64617(15) 0.27473(10) 0.0454(7) Uani 1 1 d . . .
O14 O 0.52896(9) 0.57132(13) 0.34791(8) 0.0351(5) Uani 1 1 d . . .
O15 O 0.52169(10) 0.45845(13) 0.34889(9) 0.0394(6) Uani 1 1 d . . .
O16 O 0.48521(10) 0.68886(13) 0.36739(8) 0.0378(6) Uani 1 1 d . . .
O17 O 0.42061(12) 0.78643(17) 0.34559(10) 0.0590(9) Uani 1 1 d . . .
O18 O 0.55543(13) 0.88428(15) 0.25326(11) 0.0630(9) Uani 1 1 d . . .
H18A H 0.5697 0.9212 0.2718 0.094 Uiso 1 1 d R . .
H18B H 0.5236 0.8988 0.2405 0.094 Uiso 0.50 1 d PR . .
H18C H 0.5371 0.8930 0.2281 0.094 Uiso 0.50 1 d PR . .
O19 O 0.37505(9) 0.74234(14) 0.23589(9) 0.0414(6) Uani 1 1 d . . .
O20 O 0.53640(11) 0.84660(14) 0.34367(9) 0.0453(7) Uani 1 1 d . . .
O21 O 0.48738(15) 0.93426(18) 0.32929(12) 0.0764(12) Uani 1 1 d . . .
O22 O 0.59592(10) 0.73263(13) 0.36217(9) 0.0404(6) Uani 1 1 d . . .
O23 O 0.63396(10) 0.61741(14) 0.34155(9) 0.0436(6) Uani 1 1 d . . .
O24 O 0.36648(10) 0.84992(15) 0.18049(10) 0.0467(7) Uani 1 1 d . . .
O25 O 0.39218(13) 0.97327(16) 0.15939(13) 0.0677(9) Uani 1 1 d . . .
N1 N 0.37392(12) 0.34273(16) 0.29804(11) 0.0404(7) Uani 1 1 d . . .
N2 N 0.5000 0.4945(2) 0.2500 0.0352(8) Uani 1 2 d SU . .
N3 N 0.28999(16) 0.5055(3) 0.34692(17) 0.0750(14) Uani 1 1 d . . .
H3A H 0.2619 0.4968 0.3504 0.090 Uiso 1 1 calc R . .
H3B H 0.3009 0.4830 0.3276 0.090 Uiso 1 1 calc R . .
N4 N 0.29789(11) 0.75679(16) 0.17249(11) 0.0380(7) Uani 1 1 d . . .
H4B H 0.3253 0.7717 0.1870 0.046 Uiso 1 1 calc R . .
N5 N 0.54952(11) 0.62419(16) 0.42869(10) 0.0367(7) Uani 1 1 d . . .
H5A H 0.5355 0.6291 0.4009 0.044 Uiso 0.50 1 calc PR . .
N6 N 0.59301(13) 0.83075(18) 0.42285(11) 0.0443(8) Uani 1 1 d . . .
H6A H 0.5799 0.8133 0.3972 0.053 Uiso 1 1 calc R . .
C1 C 0.32043(14) 0.3863(2) 0.22986(14) 0.0427(9) Uani 1 1 d . . .
C2 C 0.32667(15) 0.36128(19) 0.27303(15) 0.0423(9) Uani 1 1 d . A .
C3 C 0.28758(16) 0.3566(2) 0.29179(17) 0.0518(11) Uani 1 1 d . . .
H3 H 0.2916 0.3393 0.3206 0.062 Uiso 1 1 calc R A .
C4 C 0.24308(17) 0.3772(3) 0.26826(19) 0.0616(13) Uani 1 1 d . A .
H4A H 0.2174 0.3746 0.2815 0.074 Uiso 1 1 calc R . .
C5 C 0.23602(17) 0.4017(3) 0.22513(18) 0.0599(13) Uani 1 1 d . . .
H5C H 0.2057 0.4153 0.2093 0.072 Uiso 1 1 calc R A .
C6 C 0.27486(16) 0.4058(2) 0.20536(17) 0.0546(11) Uani 1 1 d . A .
C7 C 0.36123(14) 0.3919(2) 0.20781(14) 0.0409(8) Uani 1 1 d . . .
C8 C 0.37885(15) 0.2850(2) 0.31755(15) 0.0455(10) Uani 1 1 d . A .
H8A H 0.3513 0.2589 0.3145 0.055 Uiso 1 1 calc R . .
C9 C 0.42220(16) 0.2559(2) 0.34369(14) 0.0438(9) Uani 1 1 d . . .
C10 C 0.46815(16) 0.28120(19) 0.34349(14) 0.0412(9) Uani 1 1 d . A .
C11 C 0.50818(18) 0.2492(2) 0.37185(15) 0.0514(11) Uani 1 1 d . . .
C12 C 0.5031(2) 0.1948(2) 0.39902(17) 0.0615(13) Uani 1 1 d . A .
H12 H 0.5299 0.1750 0.4178 0.074 Uiso 1 1 calc R . .
C13 C 0.4581(2) 0.1702(3) 0.39810(19) 0.0657(14) Uani 1 1 d . . .
H13 H 0.4548 0.1333 0.4161 0.079 Uiso 1 1 calc R A .
C14 C 0.41800(19) 0.1993(2) 0.37103(17) 0.0556(12) Uani 1 1 d . A .
H14 H 0.3880 0.1818 0.3707 0.067 Uiso 1 1 calc R . .
C15 C 0.5927(2) 0.2522(4) 0.4008(3) 0.127(3) Uani 1 1 d . . .
H15A H 0.5882 0.2524 0.4307 0.190 Uiso 1 1 calc R A .
H15B H 0.6198 0.2800 0.3997 0.190 Uiso 1 1 calc R . .
H15C H 0.5982 0.2063 0.3924 0.190 Uiso 1 1 calc R . .
C16 C 0.4722(4) 0.3964(5) 0.4205(3) 0.060(2) Uani 0.663(15) 1 d PU A 1
H16A H 0.5020 0.3885 0.4119 0.072 Uiso 0.663(15) 1 calc PR A 1
H16B H 0.4639 0.3550 0.4341 0.072 Uiso 0.663(15) 1 calc PR A 1
C17 C 0.4783(4) 0.4540(6) 0.4534(4) 0.086(3) Uani 0.663(15) 1 d PU A 1
H17C H 0.4787 0.4965 0.4381 0.129 Uiso 0.663(15) 1 calc PR A 1
H17D H 0.5079 0.4485 0.4755 0.129 Uiso 0.663(15) 1 calc PR A 1
H17E H 0.4523 0.4539 0.4678 0.129 Uiso 0.663(15) 1 calc PR A 1
C16B C 0.4610(8) 0.4376(12) 0.4236(7) 0.074(5) Uani 0.337(15) 1 d PU A 2
H16C H 0.4393 0.4456 0.4426 0.089 Uiso 0.337(15) 1 calc PR A 2
H16D H 0.4758 0.4808 0.4196 0.089 Uiso 0.337(15) 1 calc PR A 2
C17B C 0.4973(8) 0.3904(12) 0.4453(7) 0.082(6) Uani 0.337(15) 1 d PU A 2
H17A H 0.5194 0.4131 0.4693 0.123 Uiso 0.337(15) 1 calc PR A 2
H17B H 0.5141 0.3737 0.4241 0.123 Uiso 0.337(15) 1 calc PR A 2
H17F H 0.4828 0.3529 0.4570 0.123 Uiso 0.337(15) 1 calc PR A 2
C18 C 0.36382(16) 0.5719(2) 0.36942(15) 0.0452(10) Uani 1 1 d . . .
C19 C 0.31732(16) 0.5551(2) 0.37214(16) 0.0490(11) Uani 1 1 d . A .
C20 C 0.2991(2) 0.5912(3) 0.4035(2) 0.0694(16) Uani 1 1 d . . .
H20 H 0.2681 0.5820 0.4057 0.083 Uiso 1 1 calc R A .
C21 C 0.3248(2) 0.6390(3) 0.4308(2) 0.0750(17) Uani 1 1 d . A .
H21 H 0.3115 0.6614 0.4514 0.090 Uiso 1 1 calc R . .
C22 C 0.3699(3) 0.6546(3) 0.4282(2) 0.0828(19) Uani 1 1 d . . .
H22 H 0.3874 0.6877 0.4469 0.099 Uiso 1 1 calc R A .
C23 C 0.3896(2) 0.6211(3) 0.39781(19) 0.0667(15) Uani 1 1 d . A .
H23 H 0.4206 0.6316 0.3962 0.080 Uiso 1 1 calc R . .
C24 C 0.38818(14) 0.53711(19) 0.33853(13) 0.0389(8) Uani 1 1 d . A .
C25 C 0.30848(13) 0.6687(2) 0.22942(14) 0.0403(8) Uani 1 1 d . . .
C26 C 0.27970(13) 0.7005(2) 0.19142(14) 0.0398(8) Uani 1 1 d . A .
C27 C 0.23368(16) 0.6770(3) 0.17317(18) 0.0595(12) Uani 1 1 d . . .
H27 H 0.2148 0.6976 0.1478 0.071 Uiso 1 1 calc R A .
C28 C 0.21606(18) 0.6224(3) 0.1931(2) 0.0730(16) Uani 1 1 d . A .
H28 H 0.1854 0.6061 0.1807 0.088 Uiso 1 1 calc R . .
C29 C 0.24349(18) 0.5923(3) 0.2309(2) 0.0708(16) Uani 1 1 d . . .
H29 H 0.2309 0.5573 0.2449 0.085 Uiso 1 1 calc R A .
C30 C 0.28967(16) 0.6142(2) 0.24791(17) 0.0560(12) Uani 1 1 d . A .
H30 H 0.3087 0.5918 0.2725 0.067 Uiso 1 1 calc R . .
C31 C 0.35993(13) 0.6872(2) 0.24827(13) 0.0370(8) Uani 1 1 d . A .
C32 C 0.57556(14) 0.5130(2) 0.40972(13) 0.0397(8) Uani 1 1 d . . .
C33 C 0.58059(14) 0.5671(2) 0.43993(12) 0.0384(8) Uani 1 1 d . A .
C34 C 0.61465(17) 0.5639(2) 0.48029(15) 0.0533(11) Uani 1 1 d . . .
H34 H 0.6183 0.6003 0.5002 0.064 Uiso 1 1 calc R A .
C35 C 0.64274(19) 0.5075(3) 0.49081(17) 0.0706(15) Uani 1 1 d . A .
H35 H 0.6650 0.5053 0.5182 0.085 Uiso 1 1 calc R . .
C36 C 0.6386(2) 0.4537(3) 0.46153(18) 0.0735(16) Uani 1 1 d . . .
H36 H 0.6584 0.4159 0.4686 0.088 Uiso 1 1 calc R A .
C37 C 0.60476(17) 0.4565(2) 0.42166(15) 0.0554(11) Uani 1 1 d . A .
H37 H 0.6014 0.4197 0.4022 0.066 Uiso 1 1 calc R . .
C38 C 0.53896(13) 0.51431(19) 0.36516(12) 0.0341(7) Uani 1 1 d . A .
C39 C 0.54008(15) 0.6701(2) 0.45620(13) 0.0428(9) Uani 1 1 d . A .
H39 H 0.5561 0.6670 0.4862 0.051 Uiso 1 1 calc R . .
C40 C 0.50727(15) 0.7234(2) 0.44326(13) 0.0415(9) Uani 1 1 d . . .
C41 C 0.48016(14) 0.72940(18) 0.39847(12) 0.0358(8) Uani 1 1 d . A .
C42 C 0.44489(15) 0.7831(2) 0.38987(14) 0.0429(9) Uani 1 1 d . A .
C43 C 0.43823(19) 0.8258(3) 0.42221(16) 0.0593(12) Uani 1 1 d . . .
H43 H 0.4154 0.8602 0.4153 0.071 Uiso 1 1 calc R B .
C44 C 0.4658(2) 0.8183(3) 0.46633(17) 0.0662(14) Uani 1 1 d . A .
H44 H 0.4610 0.8477 0.4885 0.079 Uiso 1 1 calc R . .
C45 C 0.49936(19) 0.7688(3) 0.47681(15) 0.0579(12) Uani 1 1 d . A .
H45 H 0.5173 0.7643 0.5061 0.070 Uiso 1 1 calc R . .
C46 C 0.3744(6) 0.8183(8) 0.3365(7) 0.070(5) Uani 0.50 1 d PU B 1
H46A H 0.3641 0.8285 0.3052 0.105 Uiso 0.50 1 calc PR B 1
H46B H 0.3764 0.8598 0.3534 0.105 Uiso 0.50 1 calc PR B 1
H46C H 0.3519 0.7880 0.3448 0.105 Uiso 0.50 1 calc PR B 1
C46B C 0.3848(5) 0.8403(8) 0.3324(6) 0.058(3) Uani 0.50 1 d PU B 2
H46D H 0.3722 0.8391 0.3006 0.086 Uiso 0.50 1 calc PR B 2
H46E H 0.3994 0.8839 0.3409 0.086 Uiso 0.50 1 calc PR B 2
H46F H 0.3594 0.8332 0.3470 0.086 Uiso 0.50 1 calc PR B 2
C47 C 0.53629(16) 0.9251(2) 0.40257(15) 0.0481(10) Uani 1 1 d . . .
C48 C 0.57167(17) 0.8920(2) 0.43429(15) 0.0502(10) Uani 1 1 d . . .
C49 C 0.5856(2) 0.9171(3) 0.47770(18) 0.0720(16) Uani 1 1 d . . .
H49 H 0.6087 0.8945 0.4991 0.086 Uiso 1 1 calc R . .
C50 C 0.5648(3) 0.9756(3) 0.4885(2) 0.092(2) Uani 1 1 d . . .
H50 H 0.5744 0.9930 0.5174 0.111 Uiso 1 1 calc R . .
C51 C 0.5304(2) 1.0082(3) 0.4578(2) 0.0831(19) Uani 1 1 d . . .
H51 H 0.5165 1.0476 0.4658 0.100 Uiso 1 1 calc R . .
C52 C 0.5156(2) 0.9835(2) 0.41442(18) 0.0655(14) Uani 1 1 d . . .
H52 H 0.4920 1.0062 0.3935 0.079 Uiso 1 1 calc R . .
C53 C 0.51854(16) 0.9008(2) 0.35444(15) 0.0464(10) Uani 1 1 d . . .
C54 C 0.62988(15) 0.7984(2) 0.44673(14) 0.0453(9) Uani 1 1 d . . .
H54 H 0.6442 0.8163 0.4747 0.054 Uiso 1 1 calc R . .
C55 C 0.64964(15) 0.7390(2) 0.43358(13) 0.0421(9) Uani 1 1 d . . .
C56 C 0.69083(18) 0.7112(3) 0.46366(16) 0.0592(12) Uani 1 1 d . . .
H56 H 0.7030 0.7323 0.4911 0.071 Uiso 1 1 calc R . .
C57 C 0.71218(19) 0.6553(3) 0.45299(17) 0.0667(14) Uani 1 1 d . . .
H57 H 0.7393 0.6382 0.4728 0.080 Uiso 1 1 calc R . .
C58 C 0.69375(16) 0.6222(2) 0.41197(16) 0.0522(11) Uani 1 1 d . . .
H58 H 0.7089 0.5831 0.4052 0.063 Uiso 1 1 calc R . .
C59 C 0.65421(14) 0.64585(19) 0.38183(13) 0.0380(8) Uani 1 1 d . . .
C60 C 0.63126(13) 0.70756(19) 0.39085(12) 0.0349(7) Uani 1 1 d . . .
C61 C 0.65118(19) 0.5519(2) 0.33191(18) 0.0604(13) Uani 1 1 d . . .
H61A H 0.6320 0.5355 0.3039 0.091 Uiso 1 1 calc R . .
H61B H 0.6492 0.5205 0.3553 0.091 Uiso 1 1 calc R . .
H61C H 0.6838 0.5559 0.3301 0.091 Uiso 1 1 calc R . .
C62 C 0.29696(15) 0.8497(2) 0.12149(14) 0.0442(9) Uani 1 1 d . . .
C63 C 0.34016(15) 0.8789(2) 0.14668(14) 0.0409(9) Uani 1 1 d . . .
C64 C 0.35207(17) 0.9463(2) 0.13220(17) 0.0523(11) Uani 1 1 d . . .
C65 C 0.3251(2) 0.9745(3) 0.09470(19) 0.0674(14) Uani 1 1 d . . .
H65 H 0.3337 1.0168 0.0854 0.081 Uiso 1 1 calc R . .
C66 C 0.2842(2) 0.9415(3) 0.0694(2) 0.0798(18) Uani 1 1 d . . .
H66 H 0.2667 0.9619 0.0433 0.096 Uiso 1 1 calc R . .
C67 C 0.27004(19) 0.8813(3) 0.08207(16) 0.0609(13) Uani 1 1 d . . .
H67 H 0.2427 0.8603 0.0651 0.073 Uiso 1 1 calc R . .
C68 C 0.27820(15) 0.7893(2) 0.13551(14) 0.0440(9) Uani 1 1 d . . .
H68 H 0.2502 0.7716 0.1174 0.053 Uiso 1 1 calc R . .
C69 C 0.4040(3) 1.0410(3) 0.1498(3) 0.097(2) Uani 1 1 d . . .
H69A H 0.4339 1.0536 0.1697 0.145 Uiso 1 1 calc R . .
H69B H 0.3794 1.0715 0.1539 0.145 Uiso 1 1 calc R . .
H69C H 0.4068 1.0436 0.1195 0.145 Uiso 1 1 calc R . .
N7 N 0.3567(3) 0.2845(6) 0.4294(3) 0.088(3) Uani 0.50 1 d PDU C 1
O26 O 0.3493(4) 0.3335(7) 0.4028(4) 0.138(4) Uani 0.50 1 d PDU C 1
O27 O 0.3256(4) 0.2406(7) 0.4282(5) 0.127(4) Uani 0.50 1 d PDU C 1
O28 O 0.3940(4) 0.2822(8) 0.4589(4) 0.116(5) Uani 0.50 1 d PDU C 1
N7B N 0.3500(3) 0.2373(4) 0.4407(2) 0.0498(19) Uani 0.50 1 d PDU D 2
O26B O 0.3299(3) 0.2735(4) 0.4080(3) 0.077(3) Uani 0.50 1 d PDU D 2
O27B O 0.3854(4) 0.2585(7) 0.4677(4) 0.083(3) Uani 0.50 1 d PDU D 2
O28B O 0.3367(3) 0.1776(4) 0.4425(2) 0.079(2) Uani 0.50 1 d PDU D 2
O1W O 0.3571(2) 0.4062(3) 0.4092(2) 0.0536(15) Uiso 0.50 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'
N N 0.0061 0.0033 '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'
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
O3 Tb1 Na1 103.68(8) . .
O3 Tb1 O8 67.70(7) . .
O3 Tb1 O9 76.76(9) . .
O3 Tb1 O10 142.25(11) . .
O3 Tb1 O11 86.75(10) . .
O3 Tb1 O12 118.23(9) . .
O3 Tb1 O15 138.98(9) . .
O3 Tb1 N1 68.26(10) . .
O3 Tb1 N2 73.98(7) . .
O3 Tb1 C24 107.27(11) . .
O5 Tb1 Na1 41.49(7) . .
O5 Tb1 O3 96.67(10) . .
O5 Tb1 O8 74.94(9) . .
O5 Tb1 O9 124.26(9) . .
O5 Tb1 O10 78.80(10) . .
O5 Tb1 O11 137.76(10) . .
O5 Tb1 O12 145.09(10) . .
O5 Tb1 O15 75.38(10) . .
O5 Tb1 N1 70.93(10) . .
O5 Tb1 N2 99.13(10) . .
O5 Tb1 C24 145.14(10) . .
O8 Tb1 Na1 45.90(5) . .
O8 Tb1 N2 26.17(10) . .
O8 Tb1 C24 137.47(10) . .
O9 Tb1 Na1 85.64(6) . .
O9 Tb1 O8 51.04(9) . .
O9 Tb1 O10 136.51(10) . .
O9 Tb1 O12 67.85(8) . .
O9 Tb1 O15 75.40(9) . .
O9 Tb1 N1 143.66(10) . .
O9 Tb1 N2 25.36(9) . .
O9 Tb1 C24 86.44(9) . .
O10 Tb1 Na1 97.32(8) . .
O10 Tb1 O8 142.69(8) . .
O10 Tb1 O12 73.98(9) . .
O10 Tb1 O15 76.68(10) . .
O10 Tb1 N1 74.98(11) . .
O10 Tb1 N2 143.74(9) . .
O10 Tb1 C24 66.71(11) . .
O11 Tb1 Na1 169.55(8) . .
O11 Tb1 O8 142.27(9) . .
O11 Tb1 O9 97.59(9) . .
O11 Tb1 O10 73.48(11) . .
O11 Tb1 O12 51.98(9) . .
O11 Tb1 O15 126.28(9) . .
O11 Tb1 N1 71.49(10) . .
O11 Tb1 N2 122.00(10) . .
O11 Tb1 C24 26.27(11) . .
O12 Tb1 Na1 121.36(7) . .
O12 Tb1 O8 116.02(9) . .
O12 Tb1 N1 120.89(9) . .
O12 Tb1 N2 90.39(9) . .
O12 Tb1 C24 26.64(10) . .
O15 Tb1 Na1 44.88(7) . .
O15 Tb1 O8 71.40(6) . .
O15 Tb1 O12 77.39(8) . .
O15 Tb1 N1 139.30(10) . .
O15 Tb1 N2 67.94(6) . .
O15 Tb1 C24 100.45(10) . .
N1 Tb1 Na1 111.48(8) . .
N1 Tb1 O8 119.25(9) . .
N1 Tb1 N2 139.11(9) . .
N1 Tb1 C24 94.51(11) . .
N2 Tb1 Na1 62.83(6) . .
C24 Tb1 Na1 145.28(9) . .
C24 Tb1 N2 111.47(11) . .
Tb2 Tb2 Tb3 60.229(4) 2_655 2_655
Tb2 Tb2 Tb3 60.728(4) 2_655 .
Tb3 Tb2 Tb3 58.976(5) . 2_655
O1 Tb2 Tb2 76.78(6) . 2_655
O1 Tb2 Tb3 36.07(6) . .
O1 Tb2 Tb3 35.50(6) . 2_655
O1 Tb2 O2 68.79(8) . 2_655
O1 Tb2 O9 142.89(8) . .
O1 Tb2 O12 144.62(8) . .
O2 Tb2 Tb2 36.86(5) 2_655 2_655
O2 Tb2 Tb2 37.47(5) . 2_655
O2 Tb2 Tb3 76.17(6) . 2_655
O2 Tb2 Tb3 36.37(5) . .
O2 Tb2 Tb3 76.26(6) 2_655 .
O2 Tb2 Tb3 36.23(5) 2_655 2_655
O2 Tb2 O1 69.27(8) . .
O2 Tb2 O2 70.42(9) . 2_655
O2 Tb2 O9 75.61(8) 2_655 .
O2 Tb2 O9 89.50(8) . .
O2 Tb2 O12 140.28(8) . .
O2 Tb2 O12 130.57(8) 2_655 .
O2 Tb2 O13 146.74(9) . .
O2 Tb2 O14 72.31(8) . .
O9 Tb2 Tb2 68.42(5) . 2_655
O9 Tb2 Tb3 124.99(5) . .
O9 Tb2 Tb3 111.50(6) . 2_655
O9 Tb2 O12 69.37(8) . .
O12 Tb2 Tb2 137.71(6) . 2_655
O12 Tb2 Tb3 142.28(6) . 2_655
O12 Tb2 Tb3 153.12(6) . .
O13 Tb2 Tb2 113.94(7) . 2_655
O13 Tb2 Tb3 72.38(6) . 2_655
O13 Tb2 Tb3 126.18(7) . .
O13 Tb2 O1 90.47(9) . .
O13 Tb2 O2 77.82(9) . 2_655
O13 Tb2 O9 92.06(10) . .
O13 Tb2 O12 69.91(9) . .
O13 Tb2 O14 139.62(9) . .
O14 Tb2 Tb2 96.14(6) . 2_655
O14 Tb2 Tb3 147.99(6) . 2_655
O14 Tb2 Tb3 91.42(6) . .
O14 Tb2 O1 123.56(8) . .
O14 Tb2 O2 131.37(8) . 2_655
O14 Tb2 O9 73.96(8) . .
O14 Tb2 O12 69.71(9) . .
O16 Tb2 Tb2 134.12(7) . 2_655
O16 Tb2 Tb3 75.15(7) . .
O16 Tb2 Tb3 107.94(6) . 2_655
O16 Tb2 O1 74.58(9) . .
O16 Tb2 O2 98.26(9) . .
O16 Tb2 O2 143.34(8) . 2_655
O16 Tb2 O9 140.52(9) . .
O16 Tb2 O12 80.68(9) . .
O16 Tb2 O13 101.42(10) . .
O16 Tb2 O14 71.81(9) . .
Tb2 Tb3 Tb2 59.043(5) . 2_655
Tb3 Tb3 Tb2 60.262(4) 2_655 2_655
Tb3 Tb3 Tb2 60.762(4) 2_655 .
O1 Tb3 Tb2 75.67(6) . 2_655
O1 Tb3 Tb2 36.11(6) 2_655 2_655
O1 Tb3 Tb2 76.14(6) 2_655 .
O1 Tb3 Tb2 36.56(6) . .
O1 Tb3 Tb3 36.83(6) 2_655 2_655
O1 Tb3 Tb3 36.69(6) . 2_655
O1 Tb3 O1 69.54(10) 2_655 .
O1 Tb3 O2 69.29(8) . .
O1 Tb3 O2 69.48(8) 2_655 .
O1 Tb3 O18 100.01(10) . .
O1 Tb3 O18 73.40(9) 2_655 .
O1 Tb3 O24 151.35(9) . 2_655
O1 Tb3 O24 125.63(9) 2_655 2_655
O2 Tb3 Tb2 36.35(5) . 2_655
O2 Tb3 Tb2 35.89(5) . .
O2 Tb3 Tb3 77.38(5) . 2_655
O2 Tb3 O18 142.80(9) . .
O2 Tb3 O24 136.36(9) . 2_655
O18 Tb3 Tb2 107.17(8) . 2_655
O18 Tb3 Tb2 134.27(8) . .
O18 Tb3 Tb3 74.48(8) . 2_655
O18 Tb3 O24 67.10(10) . 2_655
O19 Tb3 Tb2 115.17(7) 2_655 .
O19 Tb3 Tb2 65.62(6) 2_655 2_655
O19 Tb3 Tb3 115.55(7) 2_655 2_655
O19 Tb3 O1 78.73(9) 2_655 2_655
O19 Tb3 O1 141.29(9) 2_655 .
O19 Tb3 O2 79.35(9) 2_655 .
O19 Tb3 O18 91.30(12) 2_655 .
O19 Tb3 O24 66.71(9) 2_655 2_655
O20 Tb3 Tb2 149.89(7) . 2_655
O20 Tb3 Tb2 94.33(8) . .
O20 Tb3 Tb3 95.74(7) . 2_655
O20 Tb3 O1 130.19(9) . 2_655
O20 Tb3 O1 74.32(9) . .
O20 Tb3 O2 126.40(9) . .
O20 Tb3 O18 80.56(11) . .
O20 Tb3 O19 144.35(10) . 2_655
O20 Tb3 O22 73.64(10) . .
O20 Tb3 O24 78.24(10) . 2_655
O22 Tb3 Tb2 111.86(6) . 2_655
O22 Tb3 Tb2 81.06(7) . .
O22 Tb3 Tb3 139.76(7) . 2_655
O22 Tb3 O1 104.12(9) . .
O22 Tb3 O1 147.70(9) . 2_655
O22 Tb3 O2 78.61(8) . .
O22 Tb3 O18 137.96(10) . .
O22 Tb3 O19 90.87(10) . 2_655
O22 Tb3 O24 75.43(10) . 2_655
O24 Tb3 Tb2 156.46(7) 2_655 .
O24 Tb3 Tb2 131.80(7) 2_655 2_655
O24 Tb3 Tb3 141.58(7) 2_655 2_655
Tb1 Na1 Tb1 91.93(4) . 2_655
O3 Na1 Tb1 114.51(9) 2_655 .
O3 Na1 Tb1 32.09(7) 2_655 2_655
O3 Na1 O4 52.28(10) 2_655 2_655
O3 Na1 O6 146.21(13) 2_655 .
O3 Na1 O8 69.36(8) 2_655 .
O3 Na1 O15 102.82(11) 2_655 .
O3 Na1 C7 26.88(11) 2_655 2_655
O4 Na1 Tb1 83.46(8) 2_655 2_655
O4 Na1 Tb1 148.92(10) 2_655 .
O4 Na1 C7 26.45(11) 2_655 2_655
O5 Na1 Tb1 39.22(7) . .
O5 Na1 Tb1 113.68(9) . 2_655
O5 Na1 O3 145.09(12) . 2_655
O5 Na1 O4 162.63(13) . 2_655
O5 Na1 O6 67.15(11) . .
O5 Na1 O7 92.42(15) . .
O5 Na1 O8 76.41(9) . .
O5 Na1 O15 73.26(10) . .
O5 Na1 C7 169.77(14) . 2_655
O6 Na1 Tb1 98.78(9) . .
O6 Na1 Tb1 159.35(11) . 2_655
O6 Na1 O4 95.88(12) . 2_655
O6 Na1 O8 143.50(11) . .
O6 Na1 O15 96.76(12) . .
O6 Na1 C7 119.61(13) . 2_655
O7 Na1 Tb1 119.27(14) . .
O7 Na1 Tb1 75.17(11) . 2_655
O7 Na1 O3 84.44(14) . 2_655
O7 Na1 O4 89.31(16) . 2_655
O7 Na1 O6 84.19(15) . .
O7 Na1 O8 95.63(14) . .
O7 Na1 O15 163.79(16) . .
O7 Na1 C7 81.12(15) . 2_655
O8 Na1 Tb1 42.25(3) . 2_655
O8 Na1 Tb1 49.78(3) . .
O8 Na1 O4 120.62(10) . 2_655
O8 Na1 C7 96.23(10) . 2_655
O15 Na1 Tb1 103.22(8) . 2_655
O15 Na1 Tb1 44.55(7) . .
O15 Na1 O4 106.63(12) . 2_655
O15 Na1 O8 73.97(9) . .
O15 Na1 C7 111.89(12) . 2_655
C7 Na1 Tb1 57.09(9) 2_655 2_655
C7 Na1 Tb1 138.94(10) 2_655 .
Tb3 O1 Tb2 107.37(9) . .
Tb3 O1 Tb2 108.39(9) 2_655 .
Tb3 O1 Tb3 106.48(9) 2_655 .
Tb2 O2 Tb2 105.67(8) . 2_655
Tb2 O2 Tb3 107.74(9) . .
Tb3 O2 Tb2 107.42(9) . 2_655
Tb1 O3 Na1 114.52(12) . 2_655
C7 O3 Tb1 140.8(3) . .
C7 O3 Na1 93.7(2) . 2_655
C7 O4 Na1 86.4(3) . 2_655
Tb1 O5 Na1 99.30(11) . .
C10 O5 Tb1 131.2(2) . .
C10 O5 Na1 119.5(3) . .
C11 O6 Na1 118.0(3) . .
C11 O6 C15 117.3(4) . .
C15 O6 Na1 124.3(4) . .
Tb1 O8 Tb1 174.57(14) 2_655 .
Na1 O8 Tb1 98.53(5) . 2_655
Na1 O8 Tb1 98.53(5) 2_655 .
Na1 O8 Tb1 84.33(5) . .
Na1 O8 Tb1 84.33(5) 2_655 2_655
Na1 O8 Na1 117.01(15) 2_655 .
N2 O8 Tb1 87.29(7) . 2_655
N2 O8 Tb1 87.29(7) . .
N2 O8 Na1 121.50(7) . 2_655
N2 O8 Na1 121.50(7) . .
Tb2 O9 Tb1 115.30(9) . .
N2 O9 Tb1 100.7(2) . .
N2 O9 Tb2 130.5(2) . .
C16 O10 Tb1 129.6(4) . .
C16B O10 Tb1 133.4(8) . .
C16B O10 C16 35.9(9) . .
C24 O11 Tb1 96.2(2) . .
Tb2 O12 Tb1 106.93(9) . .
C24 O12 Tb1 89.2(2) . .
C24 O12 Tb2 134.7(2) . .
C31 O13 Tb2 130.1(2) . .
C38 O14 Tb2 144.7(2) . .
Tb1 O15 Na1 90.57(10) . .
C38 O15 Tb1 128.2(2) . .
C38 O15 Na1 134.3(2) . .
C41 O16 Tb2 159.0(3) . .
C42 O17 C46 116.0(9) . .
C42 O17 C46B 117.7(8) . .
C46 O17 C46B 22.1(9) . .
C31 O19 Tb3 136.5(2) . 2_655
C53 O20 Tb3 152.0(3) . .
C60 O22 Tb3 152.8(3) . .
C59 O23 C61 117.6(3) . .
C63 O24 Tb3 144.9(3) . 2_655
C64 O25 C69 116.6(5) . .
C2 N1 Tb1 116.5(2) . .
C8 N1 Tb1 125.9(3) . .
C8 N1 C2 117.4(3) . .
Tb1 N2 Tb1 133.09(15) 2_655 .
O8 N2 Tb1 66.55(8) . 2_655
O8 N2 Tb1 66.55(8) . .
O9 N2 Tb1 166.31(14) 2_655 .
O9 N2 Tb1 53.98(14) . .
O9 N2 Tb1 53.98(14) 2_655 2_655
O9 N2 Tb1 166.31(14) . 2_655
O9 N2 O8 118.80(19) 2_655 .
O9 N2 O8 118.80(19) . .
O9 N2 O9 122.4(4) 2_655 .
C68 N4 C26 128.0(4) . .
C39 N5 C33 126.9(3) . .
C54 N6 C48 127.6(4) . .
C2 C1 C6 120.0(4) . .
C2 C1 C7 121.8(4) . .
C6 C1 C7 118.2(4) . .
C1 C2 N1 119.2(4) . .
C1 C2 C3 119.5(4) . .
C3 C2 N1 121.2(4) . .
C4 C3 C2 120.7(4) . .
C3 C4 C5 120.7(5) . .
C4 C5 C6 119.5(5) . .
C1 C6 C5 119.6(5) . .
O3 C7 Na1 59.4(2) . 2_655
O3 C7 C1 117.3(4) . .
O4 C7 Na1 67.1(2) . 2_655
O4 C7 O3 122.5(4) . .
O4 C7 C1 120.1(4) . .
C1 C7 Na1 158.9(3) . 2_655
N1 C8 C9 127.0(4) . .
C10 C9 C8 123.3(4) . .
C14 C9 C8 117.3(4) . .
C14 C9 C10 119.5(4) . .
O5 C10 C9 122.4(4) . .
O5 C10 C11 119.8(4) . .
C11 C10 C9 117.8(4) . .
O6 C11 C10 114.2(4) . .
O6 C11 C12 124.1(4) . .
C12 C11 C10 121.7(5) . .
C13 C12 C11 119.6(5) . .
C14 C13 C12 121.1(4) . .
C13 C14 C9 120.4(5) . .
O10 C16 C17 109.3(8) . .
O10 C16B C17B 112(2) . .
C19 C18 C24 122.7(4) . .
C23 C18 C19 119.9(4) . .
C23 C18 C24 117.3(4) . .
N3 C19 C18 124.1(4) . .
N3 C19 C20 119.3(4) . .
C20 C19 C18 116.6(5) . .
C21 C20 C19 122.4(5) . .
C20 C21 C22 120.6(5) . .
C21 C22 C23 119.5(6) . .
C22 C23 C18 120.9(5) . .
O11 C24 Tb1 57.55(19) . .
O11 C24 O12 118.4(3) . .
O11 C24 C18 120.9(4) . .
O12 C24 Tb1 64.13(19) . .
O12 C24 C18 120.6(4) . .
C18 C24 Tb1 159.1(3) . .
C26 C25 C31 123.0(3) . .
C30 C25 C26 118.3(4) . .
C30 C25 C31 118.5(4) . .
C25 C26 N4 119.2(3) . .
C27 C26 N4 120.5(4) . .
C27 C26 C25 120.2(4) . .
C28 C27 C26 119.5(4) . .
C29 C28 C27 120.6(5) . .
C28 C29 C30 119.6(5) . .
C29 C30 C25 121.6(4) . .
O13 C31 O19 124.0(4) . .
O13 C31 C25 117.8(4) . .
O19 C31 C25 118.2(3) . .
C33 C32 C38 121.9(3) . .
C37 C32 C33 118.1(4) . .
C37 C32 C38 119.9(4) . .
C32 C33 N5 118.5(3) . .
C34 C33 N5 121.4(4) . .
C34 C33 C32 120.1(4) . .
C35 C34 C33 120.0(5) . .
C34 C35 C36 120.9(4) . .
C37 C36 C35 119.2(5) . .
C36 C37 C32 121.6(5) . .
O14 C38 O15 125.8(3) . .
O14 C38 C32 116.2(3) . .
O15 C38 C32 118.0(3) . .
N5 C39 C40 124.1(4) . .
C39 C40 C41 120.9(4) . .
C39 C40 C45 118.4(4) . .
C41 C40 C45 120.6(4) . .
O16 C41 C40 122.8(4) . .
O16 C41 C42 121.2(3) . .
C40 C41 C42 115.9(3) . .
O17 C42 C41 112.5(3) . .
C43 C42 O17 125.0(4) . .
C43 C42 C41 122.5(4) . .
C42 C43 C44 120.0(4) . .
C45 C44 C43 120.7(4) . .
C44 C45 C40 120.4(4) . .
C48 C47 C53 123.7(4) . .
C52 C47 C48 119.4(4) . .
C52 C47 C53 116.9(4) . .
C47 C48 N6 120.2(4) . .
C49 C48 N6 119.5(4) . .
C49 C48 C47 120.2(4) . .
C50 C49 C48 119.3(5) . .
C51 C50 C49 120.9(5) . .
C50 C51 C52 120.7(5) . .
C47 C52 C51 119.6(5) . .
O20 C53 C47 117.2(4) . .
O21 C53 O20 124.7(4) . .
O21 C53 C47 118.1(4) . .
N6 C54 C55 125.1(4) . .
C54 C55 C56 117.6(4) . .
C54 C55 C60 122.6(4) . .
C56 C55 C60 119.8(4) . .
C57 C56 C55 120.9(4) . .
C56 C57 C58 120.3(4) . .
C59 C58 C57 121.7(4) . .
O23 C59 C58 125.9(4) . .
O23 C59 C60 114.0(3) . .
C58 C59 C60 120.1(4) . .
O22 C60 C55 121.7(4) . .
O22 C60 C59 121.2(3) . .
C55 C60 C59 117.0(3) . .
C67 C62 C63 121.3(4) . .
C68 C62 C63 121.4(4) . .
C68 C62 C67 117.3(4) . .
O24 C63 C62 122.7(4) . .
O24 C63 C64 121.3(4) . .
C62 C63 C64 116.0(4) . .
O25 C64 C63 113.0(4) . .
C65 C64 O25 126.6(5) . .
C65 C64 C63 120.3(5) . .
C64 C65 C66 121.3(5) . .
C67 C66 C65 121.3(5) . .
C66 C67 C62 119.5(5) . .
N4 C68 C62 123.9(4) . .
O27 N7 O26 120.6(7) . .
O28 N7 O26 119.7(7) . .
O28 N7 O27 119.5(7) . .
O27B N7B O26B 120.1(6) . .
O27B N7B O28B 120.6(6) . .
O28B N7B O26B 118.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 Na1 3.5138(16) .
Tb1 O3 2.316(3) .
Tb1 O5 2.251(3) .
Tb1 O8 2.6961(2) .
Tb1 O9 2.416(2) .
Tb1 O10 2.447(3) .
Tb1 O11 2.414(3) .
Tb1 O12 2.559(3) .
Tb1 O15 2.465(3) .
Tb1 N1 2.597(3) .
Tb1 N2 2.9356(17) .
Tb1 C24 2.844(4) .
Tb2 Tb2 3.7771(3) 2_655
Tb2 Tb3 3.8232(2) .
Tb2 Tb3 3.8421(2) 2_655
Tb2 O1 2.386(2) .
Tb2 O2 2.387(2) 2_655
Tb2 O2 2.353(2) .
Tb2 O9 2.389(2) .
Tb2 O12 2.493(2) .
Tb2 O13 2.363(3) .
Tb2 O14 2.385(2) .
Tb2 O16 2.324(2) .
Tb3 Tb2 3.8421(2) 2_655
Tb3 Tb3 3.7732(3) 2_655
Tb3 O1 2.359(2) .
Tb3 O1 2.351(2) 2_655
Tb3 O2 2.380(2) .
Tb3 O18 2.407(3) .
Tb3 O19 2.345(3) 2_655
Tb3 O20 2.324(3) .
Tb3 O22 2.332(3) .
Tb3 O24 2.533(3) 2_655
Na1 Tb1 3.9657(17) 2_655
Na1 O3 2.399(3) 2_655
Na1 O4 2.568(4) 2_655
Na1 O5 2.359(3) .
Na1 O6 2.411(4) .
Na1 O7 2.371(4) .
Na1 O8 2.536(2) .
Na1 O15 2.480(3) .
Na1 C7 2.781(4) 2_655
O1 Tb3 2.351(2) 2_655
O2 Tb2 2.387(2) 2_655
O3 Na1 2.399(3) 2_655
O3 C7 1.260(5) .
O4 Na1 2.568(4) 2_655
O4 C7 1.241(5) .
O5 C10 1.317(4) .
O6 C11 1.379(6) .
O6 C15 1.413(7) .
O8 Tb1 2.6961(2) 2_655
O8 Na1 2.536(2) 2_655
O8 N2 1.296(5) .
O9 N2 1.279(3) .
O10 C16 1.446(10) .
O10 C16B 1.42(2) .
O11 C24 1.266(5) .
O12 C24 1.276(4) .
O13 C31 1.249(4) .
O14 C38 1.241(4) .
O15 C38 1.256(4) .
O16 C41 1.280(4) .
O17 C42 1.376(5) .
O17 C46 1.436(18) .
O17 C46B 1.463(16) .
O19 Tb3 2.345(3) 2_655
O19 C31 1.259(5) .
O20 C53 1.260(5) .
O21 C53 1.225(5) .
O22 C60 1.275(4) .
O23 C59 1.357(5) .
O23 C61 1.433(5) .
O24 Tb3 2.533(3) 2_655
O24 C63 1.266(5) .
O25 C64 1.360(6) .
O25 C69 1.418(6) .
N1 C2 1.440(5) .
N1 C8 1.273(5) .
N2 Tb1 2.9356(17) 2_655
N2 O9 1.279(3) 2_655
N3 C19 1.368(7) .
N4 C26 1.408(5) .
N4 C68 1.309(5) .
N5 C33 1.423(5) .
N5 C39 1.309(5) .
N6 C48 1.431(5) .
N6 C54 1.301(5) .
C1 C2 1.388(6) .
C1 C6 1.401(6) .
C1 C7 1.499(6) .
C2 C3 1.389(6) .
C3 C4 1.372(7) .
C4 C5 1.382(7) .
C5 C6 1.401(7) .
C7 Na1 2.781(4) 2_655
C8 C9 1.432(6) .
C9 C10 1.416(6) .
C9 C14 1.415(6) .
C10 C11 1.415(6) .
C11 C12 1.385(6) .
C12 C13 1.378(8) .
C13 C14 1.376(7) .
C16 C17 1.499(16) .
C16B C17B 1.44(3) .
C18 C19 1.403(6) .
C18 C23 1.392(7) .
C18 C24 1.480(5) .
C19 C20 1.401(7) .
C20 C21 1.354(8) .
C21 C22 1.357(8) .
C22 C23 1.374(7) .
C25 C26 1.406(5) .
C25 C30 1.382(6) .
C25 C31 1.501(5) .
C26 C27 1.389(6) .
C27 C28 1.389(7) .
C28 C29 1.373(7) .
C29 C30 1.377(7) .
C32 C33 1.395(6) .
C32 C37 1.385(6) .
C32 C38 1.516(5) .
C33 C34 1.387(5) .
C34 C35 1.363(7) .
C35 C36 1.374(8) .
C36 C37 1.372(6) .
C39 C40 1.402(6) .
C40 C41 1.417(5) .
C40 C45 1.423(6) .
C41 C42 1.443(5) .
C42 C43 1.351(6) .
C43 C44 1.407(7) .
C44 C45 1.353(7) .
C47 C48 1.390(6) .
C47 C52 1.381(6) .
C47 C53 1.523(6) .
C48 C49 1.390(6) .
C49 C50 1.372(8) .
C50 C51 1.356(9) .
C51 C52 1.387(7) .
C54 C55 1.399(6) .
C55 C56 1.426(6) .
C55 C60 1.435(5) .
C56 C57 1.337(7) .
C57 C58 1.406(7) .
C58 C59 1.366(6) .
C59 C60 1.438(5) .
C62 C63 1.419(6) .
C62 C67 1.415(6) .
C62 C68 1.413(6) .
C63 C64 1.460(6) .
C64 C65 1.346(7) .
C65 C66 1.403(8) .
C66 C67 1.339(8) .
N7 O26 1.247(7) .
N7 O27 1.237(7) .
N7 O28 1.231(7) .
N7B O26B 1.256(6) .
N7B O27B 1.222(6) .
N7B O28B 1.237(6) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.006 0.532 0.239 3824.9 1108.3
