#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:55:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179496 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/93/4339307.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_4339307
loop_
_publ_author_name
'Natrajan, Louise S.'
'Timmins, Phillipa L.'
'Lunn, Matthew'
'Heath, Sarah L.'
_publ_section_title
;
 Luminescent dinuclear lanthanide complexes of 5-Me-HXTA.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10877
_journal_page_last               10886
_journal_paper_doi               10.1021/ic701366f
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C34 H64 N4 Na2 O32.25 Tb2'
_chemical_formula_weight         1408.71
_chemical_name_common            'compound 4'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.182(2)
_cell_angle_beta                 97.809(2)
_cell_angle_gamma                108.543(2)
_cell_formula_units_Z            4
_cell_length_a                   16.8750(10)
_cell_length_b                   17.3103(11)
_cell_length_c                   20.2441(13)
_cell_measurement_reflns_used    43119
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      3.16
_cell_volume                     5423.6(6)
_computing_cell_refinement       'LSCELL (Clegg, 1997)'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SAINT'
_computing_molecular_graphics    'Bruker AXS SHELXTL'
_computing_publication_material  'Bruker AXS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.182
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS SMART CCD area detector'
_diffrn_measurement_method       'Omega rotation with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.69300
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43219
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.699
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'equivalent and repeated reflections'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.483
_refine_diff_density_min         -1.810
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1355
_refine_ls_number_reflns         20506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1041P)²+8.9790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                15641
_reflns_number_total             20506
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701366f-file001.cif
_cod_data_source_block           ihs96
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339307
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Tb1 Tb 0.83361(2) 0.37894(2) 0.099340(17) 0.03019(10) Uani 1 1 d .
Tb2 Tb 0.74098(2) 0.42144(2) 0.256710(18) 0.03041(11) Uani 1 1 d .
C1 C 0.7801(5) 0.2482(4) 0.2000(4) 0.0299(16) Uani 1 1 d .
O15A O 0.8555(3) 0.1502(3) -0.2106(3) 0.0345(12) Uani 1 1 d .
O11A O 0.8164(3) -0.1769(3) -0.4697(3) 0.0400(13) Uani 1 1 d .
O17A O 0.8372(4) -0.0449(4) -0.1733(3) 0.0510(15) Uani 1 1 d .
N3A N 0.6466(4) -0.2113(4) -0.4845(3) 0.0360(15) Uani 1 1 d .
O13A O 0.6101(3) -0.2807(3) -0.3743(3) 0.0415(14) Uani 1 1 d .
O1 O 0.7895(3) 0.3273(3) 0.1930(2) 0.0305(11) Uani 1 1 d .
C2 C 0.8454(5) 0.2178(5) 0.1976(3) 0.0323(16) Uani 1 1 d .
C3 C 0.8348(5) 0.1372(5) 0.2089(4) 0.0329(16) Uani 1 1 d .
H3 H 0.8819 0.1184 0.2098 0.039 Uiso 1 1 calc R
C4 C 0.7588(5) 0.0848(5) 0.2186(4) 0.0345(17) Uani 1 1 d .
C5 C 0.6926(5) 0.1161(5) 0.2174(4) 0.0327(16) Uani 1 1 d .
H5 H 0.6391 0.0814 0.2236 0.039 Uiso 1 1 calc R
C6 C 0.7004(5) 0.1955(4) 0.2074(4) 0.0319(16) Uani 1 1 d .
C7 C 0.7470(6) 0.0006(5) 0.2312(5) 0.046(2) Uani 1 1 d .
H7A H 0.7507 -0.0355 0.1901 0.068 Uiso 1 1 calc R
H7B H 0.6908 -0.0228 0.2427 0.068 Uiso 1 1 calc R
H7C H 0.7915 0.0041 0.2693 0.068 Uiso 1 1 calc R
C8 C 0.9330(5) 0.2722(5) 0.1917(4) 0.0347(17) Uani 1 1 d .
H8A H 0.9542 0.3217 0.2299 0.042 Uiso 1 1 calc R
H8B H 0.9724 0.2405 0.1963 0.042 Uiso 1 1 calc R
N1 N 0.9350(4) 0.3009(4) 0.1258(3) 0.0320(14) Uani 1 1 d .
C9 C 0.9175(5) 0.2322(5) 0.0675(4) 0.0362(17) Uani 1 1 d .
H9A H 0.8647 0.1863 0.0681 0.043 Uiso 1 1 calc R
H9B H 0.9651 0.2104 0.0698 0.043 Uiso 1 1 calc R
C11 C 0.9068(5) 0.2637(5) 0.0019(4) 0.040(2) Uani 1 1 d .
O2 O 0.8873(3) 0.3279(3) 0.0056(3) 0.0355(12) Uani 1 1 d .
O3 O 0.9183(4) 0.2238(4) -0.0504(3) 0.0510(16) Uani 1 1 d .
C10 C 1.0220(5) 0.3611(5) 0.1332(4) 0.0387(18) Uani 1 1 d .
H11A H 1.0340 0.3673 0.0874 0.046 Uiso 1 1 calc R
H11B H 1.0639 0.3394 0.1555 0.046 Uiso 1 1 calc R
C12 C 1.0322(5) 0.4454(5) 0.1752(4) 0.043(2) Uani 1 1 d .
O4 O 0.9664(3) 0.4654(3) 0.1707(3) 0.0376(12) Uani 1 1 d .
O5 O 1.1052(4) 0.4889(4) 0.2088(4) 0.066(2) Uani 1 1 d .
C13 C 0.6234(5) 0.2221(5) 0.2019(4) 0.0326(16) Uani 1 1 d .
H13A H 0.6187 0.2455 0.1606 0.039 Uiso 1 1 calc R
H13B H 0.5716 0.1724 0.1960 0.039 Uiso 1 1 calc R
N2 N 0.6265(4) 0.2858(4) 0.2629(3) 0.0332(14) Uani 1 1 d .
C14 C 0.6471(5) 0.2590(5) 0.3272(4) 0.0389(19) Uani 1 1 d .
H14A H 0.6267 0.1972 0.3179 0.047 Uiso 1 1 calc R
H14B H 0.6163 0.2782 0.3608 0.047 Uiso 1 1 calc R
C16 C 0.7399(6) 0.2920(5) 0.3570(4) 0.041(2) Uani 1 1 d .
O6 O 0.7856(4) 0.3603(3) 0.3431(3) 0.0382(13) Uani 1 1 d .
O7 O 0.7691(5) 0.2537(4) 0.3947(4) 0.0641(19) Uani 1 1 d .
C15 C 0.5433(5) 0.2978(5) 0.2548(5) 0.0401(19) Uani 1 1 d .
H16A H 0.5345 0.3208 0.3001 0.048 Uiso 1 1 calc R
H16B H 0.4974 0.2431 0.2362 0.048 Uiso 1 1 calc R
C17 C 0.5377(6) 0.3561(6) 0.2078(5) 0.046(2) Uani 1 1 d .
O8 O 0.6058(4) 0.4030(3) 0.1961(3) 0.0399(13) Uani 1 1 d .
O9 O 0.4665(5) 0.3565(6) 0.1841(6) 0.095(3) Uani 1 1 d .
C18 C 0.7227(5) 0.5039(5) 0.1234(4) 0.0380(18) Uani 1 1 d .
O10 O 0.7622(3) 0.4569(3) 0.1514(3) 0.0322(11) Uani 1 1 d .
C23 C 0.7352(5) 0.5848(5) 0.1581(4) 0.0397(19) Uani 1 1 d .
C22 C 0.6944(6) 0.6317(6) 0.1272(5) 0.051(2) Uani 1 1 d .
H20 H 0.7032 0.6867 0.1507 0.061 Uiso 1 1 calc R
C21 C 0.6414(6) 0.6012(7) 0.0632(6) 0.060(3) Uani 1 1 d .
C20 C 0.6276(6) 0.5218(6) 0.0313(5) 0.053(2) Uani 1 1 d .
H22 H 0.5896 0.4996 -0.0117 0.063 Uiso 1 1 calc R
C19 C 0.6673(5) 0.4705(5) 0.0591(4) 0.0414(19) Uani 1 1 d .
C24 C 0.5969(8) 0.6545(8) 0.0316(7) 0.083(4) Uani 1 1 d .
H24A H 0.6383 0.6975 0.0153 0.125 Uiso 1 1 calc R
H24B H 0.5727 0.6812 0.0660 0.125 Uiso 1 1 calc R
H24C H 0.5512 0.6191 -0.0068 0.125 Uiso 1 1 calc R
C30 C 0.7955(5) 0.6207(5) 0.2259(4) 0.0369(18) Uani 1 1 d .
H25A H 0.8516 0.6163 0.2210 0.044 Uiso 1 1 calc R
H25B H 0.8037 0.6806 0.2395 0.044 Uiso 1 1 calc R
N4 N 0.7652(4) 0.5781(4) 0.2811(3) 0.0366(15) Uani 1 1 d .
C31 C 0.6866(6) 0.5882(5) 0.2967(5) 0.0414(19) Uani 1 1 d .
H26A H 0.6444 0.5754 0.2539 0.050 Uiso 1 1 calc R
H26B H 0.6984 0.6466 0.3201 0.050 Uiso 1 1 calc R
C33 C 0.6511(6) 0.5305(5) 0.3418(5) 0.045(2) Uani 1 1 d .
O16 O 0.6767(4) 0.4688(3) 0.3446(3) 0.0404(13) Uani 1 1 d .
O15 O 0.5958(5) 0.5432(4) 0.3740(4) 0.063(2) Uani 1 1 d .
C32 C 0.8332(5) 0.6169(5) 0.3413(4) 0.0393(19) Uani 1 1 d .
H28A H 0.8098 0.6068 0.3827 0.047 Uiso 1 1 calc R
H28B H 0.8559 0.6779 0.3447 0.047 Uiso 1 1 calc R
C34 C 0.9057(6) 0.5816(5) 0.3378(4) 0.041(2) Uani 1 1 d .
O17 O 0.8837(4) 0.5066(3) 0.3053(3) 0.0384(13) Uani 1 1 d .
O18 O 0.9781(4) 0.6265(4) 0.3685(3) 0.0512(16) Uani 1 1 d .
C25 C 0.6501(5) 0.3845(6) 0.0234(5) 0.046(2) Uani 1 1 d .
H30A H 0.6003 0.3684 -0.0145 0.055 Uiso 1 1 calc R
H30B H 0.6346 0.3472 0.0555 0.055 Uiso 1 1 calc R
N3 N 0.7237(4) 0.3708(4) -0.0053(3) 0.0405(16) Uani 1 1 d .
C27 C 0.7604(6) 0.4340(6) -0.0427(4) 0.044(2) Uani 1 1 d .
H31A H 0.7148 0.4520 -0.0640 0.053 Uiso 1 1 calc R
H31B H 0.7832 0.4090 -0.0798 0.053 Uiso 1 1 calc R
C29 C 0.8316(6) 0.5103(6) 0.0022(5) 0.050(2) Uani 1 1 d .
O13 O 0.8755(4) 0.4975(4) 0.0527(3) 0.0423(14) Uani 1 1 d .
O14 O 0.8457(5) 0.5793(4) -0.0142(4) 0.064(2) Uani 1 1 d .
C26 C 0.6947(6) 0.2849(6) -0.0479(4) 0.049(2) Uani 1 1 d .
H33A H 0.6376 0.2722 -0.0762 0.059 Uiso 1 1 calc R
H33B H 0.7346 0.2818 -0.0791 0.059 Uiso 1 1 calc R
C28 C 0.6904(5) 0.2215(6) -0.0057(4) 0.045(2) Uani 1 1 d .
O12 O 0.7320(4) 0.2446(3) 0.0550(3) 0.0403(13) Uani 1 1 d .
O11 O 0.6501(5) 0.1461(4) -0.0334(3) 0.0625(19) Uani 1 1 d .
Tb3 Tb 0.83587(2) 0.01326(2) -0.270379(17) 0.02655(10) Uani 1 1 d .
Tb4 Tb 0.75227(2) -0.20764(2) -0.378597(19) 0.02844(10) Uani 1 1 d .
C1A C 0.9470(4) -0.0785(4) -0.3560(4) 0.0273(15) Uani 1 1 d .
O1A O 0.8734(3) -0.0878(3) -0.3328(3) 0.0298(11) Uani 1 1 d .
C2A C 0.9814(4) -0.0115(4) -0.3868(4) 0.0293(15) Uani 1 1 d .
C3A C 1.0582(5) -0.0022(5) -0.4087(4) 0.0322(16) Uani 1 1 d .
H3A H 1.0822 0.0437 -0.4288 0.039 Uiso 1 1 calc R
C4A C 1.1005(4) -0.0582(5) -0.4017(4) 0.0330(17) Uani 1 1 d .
C5A C 1.0658(4) -0.1235(5) -0.3725(4) 0.0308(16) Uani 1 1 d .
H5A H 1.0947 -0.1617 -0.3671 0.037 Uiso 1 1 calc R
C6A C 0.9889(4) -0.1356(4) -0.3503(4) 0.0278(15) Uani 1 1 d .
C7A C 1.1840(5) -0.0478(6) -0.4260(5) 0.047(2) Uani 1 1 d .
H7A1 H 1.2165 -0.0751 -0.4003 0.071 Uiso 1 1 calc R
H7A2 H 1.2174 0.0117 -0.4186 0.071 Uiso 1 1 calc R
H7A3 H 1.1719 -0.0733 -0.4748 0.071 Uiso 1 1 calc R
C8A C 0.9335(5) 0.0461(4) -0.3995(4) 0.0316(16) Uani 1 1 d .
H8A1 H 0.8736 0.0123 -0.4215 0.038 Uiso 1 1 calc R
H8A2 H 0.9588 0.0793 -0.4318 0.038 Uiso 1 1 calc R
N1A N 0.9341(4) 0.1048(3) -0.3359(3) 0.0295(13) Uani 1 1 d .
C9A C 1.0229(5) 0.1477(4) -0.2960(4) 0.0363(18) Uani 1 1 d .
H9A1 H 1.0302 0.2061 -0.2758 0.044 Uiso 1 1 calc R
H9A2 H 1.0633 0.1489 -0.3273 0.044 Uiso 1 1 calc R
C10A C 1.0449(5) 0.1058(5) -0.2391(4) 0.0337(17) Uani 1 1 d .
O2A O 0.9830(3) 0.0585(3) -0.2184(3) 0.0394(13) Uani 1 1 d .
O3A O 1.1201(4) 0.1243(5) -0.2137(3) 0.0554(17) Uani 1 1 d .
C11A C 0.8963(5) 0.1647(4) -0.3565(4) 0.0342(17) Uani 1 1 d .
H11C H 0.9150 0.1797 -0.3985 0.041 Uiso 1 1 calc R
H11D H 0.9175 0.2162 -0.3201 0.041 Uiso 1 1 calc R
C12A C 0.8008(5) 0.1314(5) -0.3696(4) 0.0361(18) Uani 1 1 d .
O4A O 0.7648(3) 0.0654(3) -0.3509(3) 0.0321(11) Uani 1 1 d .
O5A O 0.7621(4) 0.1731(4) -0.3954(3) 0.0508(16) Uani 1 1 d .
C13A C 0.9533(5) -0.2063(4) -0.3150(4) 0.0319(16) Uani 1 1 d .
H13C H 0.9945 -0.2359 -0.3097 0.038 Uiso 1 1 calc R
H13D H 0.9484 -0.1822 -0.2686 0.038 Uiso 1 1 calc R
N2A N 0.8688(4) -0.2682(4) -0.3508(3) 0.0313(14) Uani 1 1 d .
C14A C 0.8745(5) -0.3178(5) -0.4160(4) 0.0376(18) Uani 1 1 d .
H14C H 0.9055 -0.3558 -0.4062 0.045 Uiso 1 1 calc R
H14D H 0.9065 -0.2799 -0.4427 0.045 Uiso 1 1 calc R
C15A C 0.7850(5) -0.3684(5) -0.4574(4) 0.0388(19) Uani 1 1 d .
O6A O 0.7237(3) -0.3442(3) -0.4440(3) 0.0429(14) Uani 1 1 d .
O7A O 0.7757(4) -0.4318(4) -0.5025(4) 0.0536(17) Uani 1 1 d .
C16A C 0.8389(5) -0.3247(5) -0.3056(5) 0.0417(19) Uani 1 1 d .
H16C H 0.8870 -0.3389 -0.2836 0.050 Uiso 1 1 calc R
H16D H 0.7945 -0.3770 -0.3326 0.050 Uiso 1 1 calc R
C17A C 0.8027(6) -0.2842(6) -0.2513(5) 0.049(2) Uani 1 1 d .
O8A O 0.7652(4) -0.2367(4) -0.2680(3) 0.0449(14) Uani 1 1 d .
O9A O 0.8118(6) -0.3007(7) -0.1927(5) 0.102(4) Uani 1 1 d .
C18A C 0.6376(4) -0.0895(4) -0.3483(4) 0.0282(15) Uani 1 1 d .
O10A O 0.7135(3) -0.0982(3) -0.3322(3) 0.0294(11) Uani 1 1 d .
C19A C 0.5988(4) -0.1044(5) -0.4187(4) 0.0338(17) Uani 1 1 d .
C20A C 0.5211(5) -0.0943(5) -0.4342(5) 0.044(2) Uani 1 1 d .
H20A H 0.4947 -0.1054 -0.4809 0.053 Uiso 1 1 calc R
C21A C 0.4795(5) -0.0686(5) -0.3851(6) 0.045(2) Uani 1 1 d .
C22A C 0.5195(5) -0.0528(5) -0.3173(5) 0.040(2) Uani 1 1 d .
H22A H 0.4931 -0.0339 -0.2826 0.048 Uiso 1 1 calc R
C23A C 0.5975(5) -0.0637(4) -0.2982(4) 0.0363(18) Uani 1 1 d .
C24A C 0.3946(6) -0.0558(7) -0.4028(7) 0.067(3) Uani 1 1 d .
H24D H 0.3970 -0.0032 -0.3747 0.101 Uiso 1 1 calc R
H24E H 0.3489 -0.1021 -0.3939 0.101 Uiso 1 1 calc R
H24F H 0.3833 -0.0539 -0.4512 0.101 Uiso 1 1 calc R
O12A O 0.8148(4) -0.1985(4) -0.5812(3) 0.0504(16) Uani 1 1 d .
C27A C 0.7782(6) -0.1976(5) -0.5314(5) 0.044(2) Uani 1 1 d .
N4A N 0.7180(4) 0.0241(4) -0.2028(3) 0.0355(15) Uani 1 1 d .
C25A C 0.6427(5) -0.1262(5) -0.4752(4) 0.0381(18) Uani 1 1 d .
H25C H 0.6124 -0.1203 -0.5185 0.046 Uiso 1 1 calc R
H25D H 0.7015 -0.0855 -0.4656 0.046 Uiso 1 1 calc R
C31A C 0.7063(5) 0.1022(5) -0.2097(4) 0.041(2) Uani 1 1 d .
H31C H 0.6759 0.1184 -0.1744 0.049 Uiso 1 1 calc R
H31D H 0.6709 0.0948 -0.2550 0.049 Uiso 1 1 calc R
O14A O 0.4719(4) -0.3375(4) -0.4189(4) 0.065(2) Uani 1 1 d .
C30A C 0.6369(5) -0.0490(5) -0.2249(4) 0.0376(19) Uani 1 1 d .
H30C H 0.6484 -0.0996 -0.2165 0.045 Uiso 1 1 calc R
H30D H 0.5957 -0.0401 -0.1968 0.045 Uiso 1 1 calc R
C29A C 0.5465(5) -0.2976(5) -0.4228(5) 0.043(2) Uani 1 1 d .
O16A O 0.7942(4) 0.2436(3) -0.1899(3) 0.0463(15) Uani 1 1 d .
C26A C 0.6822(5) -0.2274(5) -0.5455(4) 0.043(2) Uani 1 1 d .
H26C H 0.6625 -0.1993 -0.5800 0.052 Uiso 1 1 calc R
H26D H 0.6597 -0.2881 -0.5653 0.052 Uiso 1 1 calc R
C32A C 0.7919(5) 0.1711(5) -0.2020(4) 0.0366(18) Uani 1 1 d .
C28A C 0.5621(5) -0.2753(5) -0.4894(5) 0.042(2) Uani 1 1 d .
H28C H 0.5570 -0.3263 -0.5222 0.051 Uiso 1 1 calc R
H28D H 0.5172 -0.2545 -0.5076 0.051 Uiso 1 1 calc R
O18A O 0.8185(7) -0.0418(7) -0.0664(4) 0.104(3) Uani 1 1 d .
C33A C 0.7538(6) 0.0303(6) -0.1307(4) 0.049(2) Uani 1 1 d .
H33C H 0.7899 0.0890 -0.1098 0.059 Uiso 1 1 calc R
H33D H 0.7066 0.0145 -0.1058 0.059 Uiso 1 1 calc R
C34A C 0.8052(7) -0.0236(7) -0.1228(5) 0.065(3) Uani 1 1 d .
Na1 Na 0.3574(2) -0.45705(19) -0.45454(16) 0.0412(8) Uani 1 1 d .
Na2 Na 0.9553(2) 0.2804(2) -0.14716(18) 0.0551(10) Uani 1 1 d .
Na3 Na 0.8405(3) 0.3724(3) -0.2061(2) 0.0698(12) Uani 1 1 d .
Na4 Na 1.0419(4) 0.5729(4) 0.4528(3) 0.1016(19) Uani 1 1 d .
O1W O 0.7830(8) 0.3325(6) -0.3209(5) 0.101(3) Uani 1 1 d .
O2W O 1.0931(5) 0.2924(6) -0.1066(5) 0.083(3) Uani 1 1 d .
O3W O 0.4179(5) -0.5149(5) -0.5397(4) 0.079(3) Uani 1 1 d .
O4W O 1.1048(5) 0.5067(5) 0.5320(3) 0.065(2) Uani 1 1 d .
O5W O 0.9773(4) 0.3655(4) -0.2338(3) 0.0508(16) Uani 1 1 d .
O6W O 0.9437(4) 0.4081(4) -0.0942(3) 0.0511(16) Uani 1 1 d .
O7W O 1.1961(7) 0.7219(8) 0.4774(6) 0.122(4) Uani 1 1 d .
O8W O 1.0032(7) 0.4430(9) 0.3535(6) 0.139(5) Uani 1 1 d .
O9W O 1.0574(6) 0.6748(6) 0.5586(7) 0.047(3) Uani 0.50 1 d P
O10W O 0.3110(9) -0.3732(9) -0.5229(7) 0.151(5) Uani 1 1 d .
O11W O 1.3183(9) -0.3502(13) 0.2125(6) 0.197(9) Uani 1 1 d .
O12W O 1.2496(4) 0.1863(5) 0.7104(4) 0.0619(19) Uani 1 1 d .
O13W O 1.0247(5) 0.2262(6) 0.5291(4) 0.091(3) Uani 1 1 d .
O14W O 1.4045(5) -0.1195(5) 0.3830(7) 0.106(4) Uani 1 1 d .
O15W O 1.3270(6) 0.2145(6) 0.1601(5) 0.093(3) Uani 1 1 d .
O16W O 1.4025(7) 0.4070(6) 0.3047(7) 0.128(5) Uani 1 1 d .
O17W O 1.4924(6) -0.0730(7) 0.1326(6) 0.114(4) Uani 1 1 d .
O18W O 1.4725(7) -0.0541(7) -0.0658(5) 0.114(4) Uani 1 1 d .
O19W O 1.4152(8) 0.2346(9) 0.7395(9) 0.155(6) Uani 1 1 d .
O20W O 1.3127(7) -0.0787(8) -0.0604(5) 0.138(5) Uani 1 1 d .
O21W O 0.9918(8) -0.1260(9) 0.0655(7) 0.158(6) Uani 1 1 d .
O22W O 1.1747(14) 0.5364(14) 0.3827(13) 0.297(14) Uani 1 1 d .
O23W O 1.5857(14) -0.1353(14) -0.0632(10) 0.231(9) Uani 1 1 d .
O24W O 1.5247(17) 0.1499(13) 0.7548(11) 0.120(8) Uani 0.50 1 d P
O25W O 1.2643(12) -0.6213(11) 0.0915(8) 0.194(7) Uani 1 1 d .
O26W O 1.2423(13) 0.0317(16) -0.0361(7) 0.252(12) Uani 1 1 d .
O27W O 0.7402(8) -0.4853(9) -0.2317(11) 0.187(8) Uani 1 1 d .
O28W O 1.4792(9) -0.409(2) 0.3356(10) 0.50(3) Uani 1 1 d .
O29W O 1.4708(13) -0.5106(9) 0.1340(7) 0.198(8) Uani 1 1 d .
O30W O 0.8985(8) -0.0917(9) -0.0046(6) 0.053(3) Uani 0.50 1 d P
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'
Tb Tb -0.1723 4.1537 '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'
N N 0.0061 0.0033 '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'
Na Na 0.0362 0.0249 '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
O10 Tb1 O1 70.14(17) . .
O10 Tb1 O13 79.25(19) . .
O1 Tb1 O13 145.38(18) . .
O10 Tb1 O12 105.93(19) . .
O1 Tb1 O12 73.70(18) . .
O13 Tb1 O12 132.00(19) . .
O10 Tb1 O2 153.40(19) . .
O1 Tb1 O2 134.18(18) . .
O13 Tb1 O2 79.48(19) . .
O12 Tb1 O2 77.31(18) . .
O10 Tb1 O4 92.01(19) . .
O1 Tb1 O4 89.52(18) . .
O13 Tb1 O4 75.47(19) . .
O12 Tb1 O4 148.9(2) . .
O2 Tb1 O4 97.93(19) . .
O10 Tb1 N1 141.84(18) . .
O1 Tb1 N1 78.22(18) . .
O13 Tb1 N1 121.2(2) . .
O12 Tb1 N1 84.3(2) . .
O2 Tb1 N1 64.18(19) . .
O4 Tb1 N1 66.45(19) . .
O10 Tb1 N3 80.8(2) . .
O1 Tb1 N3 120.7(2) . .
O13 Tb1 N3 67.8(2) . .
O12 Tb1 N3 66.3(2) . .
O2 Tb1 N3 76.5(2) . .
O4 Tb1 N3 143.2(2) . .
N1 Tb1 N3 135.3(2) . .
O10 Tb1 Tb2 35.64(12) . .
O1 Tb1 Tb2 35.44(12) . .
O13 Tb1 Tb2 110.99(14) . .
O12 Tb1 Tb2 95.14(13) . .
O2 Tb1 Tb2 169.52(13) . .
O4 Tb1 Tb2 84.76(13) . .
N1 Tb1 Tb2 108.25(13) . .
N3 Tb1 Tb2 107.34(15) . .
O1 Tb2 O8 106.11(19) . .
O1 Tb2 O6 80.23(18) . .
O8 Tb2 O6 132.10(19) . .
O1 Tb2 O10 69.31(18) . .
O8 Tb2 O10 74.22(18) . .
O6 Tb2 O10 145.32(18) . .
O1 Tb2 O17 89.61(18) . .
O8 Tb2 O17 150.64(19) . .
O6 Tb2 O17 74.15(19) . .
O10 Tb2 O17 89.07(18) . .
O1 Tb2 O16 155.63(18) . .
O8 Tb2 O16 78.2(2) . .
O6 Tb2 O16 79.5(2) . .
O10 Tb2 O16 133.65(19) . .
O17 Tb2 O16 97.78(19) . .
O1 Tb2 N2 81.44(18) . .
O8 Tb2 N2 66.7(2) . .
O6 Tb2 N2 67.6(2) . .
O10 Tb2 N2 121.37(19) . .
O17 Tb2 N2 141.6(2) . .
O16 Tb2 N2 78.38(19) . .
O1 Tb2 N4 138.86(18) . .
O8 Tb2 N4 86.3(2) . .
O6 Tb2 N4 120.3(2) . .
O10 Tb2 N4 77.18(19) . .
O17 Tb2 N4 66.2(2) . .
O16 Tb2 N4 64.46(19) . .
N2 Tb2 N4 138.0(2) . .
O1 Tb2 Tb1 35.44(12) . .
O8 Tb2 Tb1 95.35(13) . .
O6 Tb2 Tb1 111.67(13) . .
O10 Tb2 Tb1 34.79(13) . .
O17 Tb2 Tb1 83.12(13) . .
O16 Tb2 Tb1 168.43(14) . .
N2 Tb2 Tb1 108.08(13) . .
N4 Tb2 Tb1 105.88(14) . .
O1 C1 C2 121.5(7) . .
O1 C1 C6 119.2(7) . .
C2 C1 C6 119.2(7) . .
C32A O15A Na2 93.5(5) . .
C32A O15A Tb3 120.4(5) . .
Na2 O15A Tb3 146.1(3) . .
C27A O11A Tb4 124.9(5) . .
C34A O17A Tb3 123.2(7) . .
C26A N3A C25A 108.7(7) . .
C26A N3A C28A 111.4(6) . .
C25A N3A C28A 111.9(6) . .
C26A N3A Tb4 108.8(5) . .
C25A N3A Tb4 105.0(4) . .
C28A N3A Tb4 110.7(5) . .
C29A O13A Tb4 124.7(5) . .
C1 O1 Tb2 126.8(4) . .
C1 O1 Tb1 123.0(4) . .
Tb2 O1 Tb1 109.1(2) . .
C1 C2 C3 119.9(7) . .
C1 C2 C8 121.6(7) . .
C3 C2 C8 118.1(7) . .
C4 C3 C2 122.5(7) . .
C3 C4 C5 116.1(7) . .
C3 C4 C7 123.1(8) . .
C5 C4 C7 120.8(7) . .
C4 C5 C6 123.5(7) . .
C5 C6 C1 118.6(7) . .
C5 C6 C13 119.8(7) . .
C1 C6 C13 121.5(7) . .
N1 C8 C2 113.8(6) . .
C9 N1 C10 109.9(6) . .
C9 N1 C8 112.2(6) . .
C10 N1 C8 105.8(6) . .
C9 N1 Tb1 107.7(5) . .
C10 N1 Tb1 106.2(5) . .
C8 N1 Tb1 114.9(4) . .
N1 C9 C11 109.0(6) . .
O3 C11 O2 125.6(8) . .
O3 C11 C9 117.6(8) . .
O2 C11 C9 116.8(7) . .
C11 O2 Tb1 122.1(5) . .
C11 O3 Na2 124.5(6) . .
N1 C10 C12 111.4(7) . .
O5 C12 O4 127.0(8) . .
O5 C12 C10 116.9(8) . .
O4 C12 C10 116.1(7) . .
O5 C12 Na3 40.1(5) . 2_765
O4 C12 Na3 95.0(5) . 2_765
C10 C12 Na3 138.1(6) . 2_765
C12 O4 Tb1 123.0(5) . .
C12 O5 Na3 119.4(6) . 2_765
N2 C13 C6 113.3(6) . .
C15 N2 C14 112.2(6) . .
C15 N2 C13 107.5(6) . .
C14 N2 C13 110.9(6) . .
C15 N2 Tb2 108.6(4) . .
C14 N2 Tb2 111.4(5) . .
C13 N2 Tb2 106.0(4) . .
N2 C14 C16 112.8(6) . .
O7 C16 O6 123.4(8) . .
O7 C16 C14 118.8(7) . .
O6 C16 C14 117.8(8) . .
C16 O6 Tb2 124.7(5) . .
N2 C15 C17 111.9(6) . .
O9 C17 O8 123.5(9) . .
O9 C17 C15 118.2(8) . .
O8 C17 C15 118.3(8) . .
C17 O8 Tb2 123.4(6) . .
O10 C18 C23 120.6(8) . .
O10 C18 C19 119.5(7) . .
C23 C18 C19 119.9(8) . .
C18 O10 Tb1 127.5(5) . .
C18 O10 Tb2 121.8(4) . .
Tb1 O10 Tb2 109.6(2) . .
C22 C23 C18 118.9(9) . .
C22 C23 C30 121.4(8) . .
C18 C23 C30 119.6(8) . .
C21 C22 C23 122.4(9) . .
C20 C21 C22 118.0(9) . .
C20 C21 C24 121.3(11) . .
C22 C21 C24 120.6(11) . .
C21 C20 C19 122.9(10) . .
C18 C19 C20 117.8(8) . .
C18 C19 C25 120.9(8) . .
C20 C19 C25 121.3(8) . .
N4 C30 C23 113.3(6) . .
C32 N4 C31 109.1(6) . .
C32 N4 C30 105.8(6) . .
C31 N4 C30 113.0(7) . .
C32 N4 Tb2 107.0(5) . .
C31 N4 Tb2 107.5(4) . .
C30 N4 Tb2 114.2(5) . .
N4 C31 C33 109.7(7) . .
O15 C33 O16 122.6(8) . .
O15 C33 C31 119.1(8) . .
O16 C33 C31 118.3(7) . .
O15 C33 Na1 67.8(5) . 2_655
O16 C33 Na1 59.3(4) . 2_655
C31 C33 Na1 159.3(7) . 2_655
C33 O16 Tb2 120.1(5) . .
C33 O16 Na1 93.4(5) . 2_655
Tb2 O16 Na1 146.2(3) . 2_655
C33 O15 Na1 85.4(6) . 2_655
N4 C32 C34 111.0(6) . .
O18 C34 O17 126.2(9) . .
O18 C34 C32 118.0(8) . .
O17 C34 C32 115.7(7) . .
O18 C34 Na4 43.4(5) . .
O17 C34 Na4 96.9(6) . .
C32 C34 Na4 130.7(5) . .
C34 O17 Tb2 123.7(6) . .
C34 O18 Na4 115.6(6) . .
C19 C25 N3 114.4(7) . .
C27 N3 C26 112.3(6) . .
C27 N3 C25 111.7(7) . .
C26 N3 C25 109.1(6) . .
C27 N3 Tb1 110.6(5) . .
C26 N3 Tb1 107.8(5) . .
C25 N3 Tb1 105.0(5) . .
N3 C27 C29 113.1(7) . .
O14 C29 O13 124.5(9) . .
O14 C29 C27 119.2(9) . .
O13 C29 C27 116.3(8) . .
C29 O13 Tb1 124.9(5) . .
C28 C26 N3 111.9(7) . .
O11 C28 O12 122.6(9) . .
O11 C28 C26 118.3(8) . .
O12 C28 C26 118.9(8) . .
C28 O12 Tb1 123.0(5) . .
O1A Tb3 O17A 93.3(2) . .
O1A Tb3 O4A 105.74(18) . .
O17A Tb3 O4A 149.3(2) . .
O1A Tb3 O10A 69.39(16) . .
O17A Tb3 O10A 92.6(2) . .
O4A Tb3 O10A 72.71(17) . .
O1A Tb3 O15A 155.89(17) . .
O17A Tb3 O15A 95.7(2) . .
O4A Tb3 O15A 76.66(18) . .
O10A Tb3 O15A 132.24(17) . .
O1A Tb3 O2A 80.69(18) . .
O17A Tb3 O2A 75.7(2) . .
O4A Tb3 O2A 130.30(18) . .
O10A Tb3 O2A 147.25(18) . .
O15A Tb3 O2A 79.95(19) . .
O1A Tb3 N1A 81.19(17) . .
O17A Tb3 N1A 142.6(2) . .
O4A Tb3 N1A 65.73(18) . .
O10A Tb3 N1A 119.10(18) . .
O15A Tb3 N1A 78.07(18) . .
O2A Tb3 N1A 66.9(2) . .
O1A Tb3 N4A 138.92(18) . .
O17A Tb3 N4A 65.8(2) . .
O4A Tb3 N4A 84.3(2) . .
O10A Tb3 N4A 76.39(18) . .
O15A Tb3 N4A 64.81(18) . .
O2A Tb3 N4A 123.2(2) . .
N1A Tb3 N4A 136.91(19) . .
O1A Tb3 Tb4 35.47(12) . .
O17A Tb3 Tb4 87.96(16) . .
O4A Tb3 Tb4 93.79(12) . .
O10A Tb3 Tb4 34.72(11) . .
O15A Tb3 Tb4 166.84(13) . .
O2A Tb3 Tb4 113.22(14) . .
N1A Tb3 Tb4 106.51(13) . .
N4A Tb3 Tb4 105.69(13) . .
O10A Tb4 O11A 109.79(19) . .
O10A Tb4 O1A 69.45(16) . .
O11A Tb4 O1A 74.47(18) . .
O10A Tb4 O13A 80.26(17) . .
O11A Tb4 O13A 131.2(2) . .
O1A Tb4 O13A 146.55(17) . .
O10A Tb4 O8A 86.39(19) . .
O11A Tb4 O8A 147.9(2) . .
O1A Tb4 O8A 86.4(2) . .
O13A Tb4 O8A 77.6(2) . .
O10A Tb4 O6A 153.69(18) . .
O11A Tb4 O6A 79.0(2) . .
O1A Tb4 O6A 136.30(17) . .
O13A Tb4 O6A 75.81(18) . .
O8A Tb4 O6A 98.9(2) . .
O10A Tb4 N2A 138.14(19) . .
O11A Tb4 N2A 84.0(2) . .
O1A Tb4 N2A 77.29(17) . .
O13A Tb4 N2A 120.8(2) . .
O8A Tb4 N2A 66.5(2) . .
O6A Tb4 N2A 65.82(19) . .
O10A Tb4 N3A 82.36(19) . .
O11A Tb4 N3A 66.8(2) . .
O1A Tb4 N3A 119.82(19) . .
O13A Tb4 N3A 67.7(2) . .
O8A Tb4 N3A 144.8(2) . .
O6A Tb4 N3A 78.6(2) . .
N2A Tb4 N3A 137.7(2) . .
O10A Tb4 Tb3 35.67(12) . .
O11A Tb4 Tb3 96.95(13) . .
O1A Tb4 Tb3 34.59(11) . .
O13A Tb4 Tb3 112.76(13) . .
O8A Tb4 Tb3 79.98(15) . .
O6A Tb4 Tb3 170.64(13) . .
N2A Tb4 Tb3 105.53(13) . .
N3A Tb4 Tb3 107.76(14) . .
O1A C1A C6A 120.6(6) . .
O1A C1A C2A 120.2(6) . .
C6A C1A C2A 119.2(6) . .
C1A O1A Tb3 127.8(4) . .
C1A O1A Tb4 120.5(4) . .
Tb3 O1A Tb4 109.94(18) . .
C3A C2A C1A 119.0(7) . .
C3A C2A C8A 120.7(7) . .
C1A C2A C8A 120.2(6) . .
C4A C3A C2A 121.6(7) . .
C5A C4A C3A 118.8(6) . .
C5A C4A C7A 120.0(7) . .
C3A C4A C7A 121.3(7) . .
C4A C5A C6A 121.6(7) . .
C5A C6A C1A 119.8(7) . .
C5A C6A C13A 120.9(7) . .
C1A C6A C13A 119.1(6) . .
C2A C8A N1A 113.8(6) . .
C11A N1A C9A 111.4(5) . .
C11A N1A C8A 108.0(6) . .
C9A N1A C8A 110.3(5) . .
C11A N1A Tb3 108.9(4) . .
C9A N1A Tb3 112.7(5) . .
C8A N1A Tb3 105.3(4) . .
N1A C9A C10A 113.1(6) . .
O3A C10A O2A 125.0(8) . .
O3A C10A C9A 117.6(7) . .
O2A C10A C9A 117.2(7) . .
C10A O2A Tb3 126.3(5) . .
N1A C11A C12A 112.7(6) . .
O5A C12A O4A 123.9(7) . .
O5A C12A C11A 117.8(7) . .
O4A C12A C11A 118.2(7) . .
C12A O4A Tb3 122.9(5) . .
N2A C13A C6A 114.9(6) . .
C16A N2A C13A 107.6(6) . .
C16A N2A C14A 109.0(6) . .
C13A N2A C14A 111.6(6) . .
C16A N2A Tb4 105.9(5) . .
C13A N2A Tb4 115.3(4) . .
C14A N2A Tb4 107.1(5) . .
N2A C14A C15A 109.8(6) . .
O7A C15A O6A 123.9(7) . .
O7A C15A C14A 118.3(7) . .
O6A C15A C14A 117.8(6) . .
C15A O6A Tb4 120.5(5) . .
C15A O7A Na1 123.1(5) . 2_644
N2A C16A C17A 110.4(7) . .
O8A C17A O9A 124.6(9) . .
O8A C17A C16A 116.9(8) . .
O9A C17A C16A 118.5(8) . .
C17A O8A Tb4 122.5(6) . .
O10A C18A C23A 121.2(7) . .
O10A C18A C19A 119.1(6) . .
C23A C18A C19A 119.6(7) . .
C18A O10A Tb4 126.4(4) . .
C18A O10A Tb3 122.6(4) . .
Tb4 O10A Tb3 109.62(19) . .
C20A C19A C18A 118.3(7) . .
C20A C19A C25A 119.9(8) . .
C18A C19A C25A 121.8(7) . .
C19A C20A C21A 123.3(9) . .
C22A C21A C20A 117.1(7) . .
C22A C21A C24A 120.0(9) . .
C20A C21A C24A 123.0(10) . .
C21A C22A C23A 122.3(7) . .
C18A C23A C22A 119.4(8) . .
C18A C23A C30A 119.9(7) . .
C22A C23A C30A 120.7(7) . .
O12A C27A O11A 124.2(8) . .
O12A C27A C26A 118.2(8) . .
O11A C27A C26A 117.5(7) . .
C31A N4A C33A 108.9(7) . .
C31A N4A C30A 112.8(7) . .
C33A N4A C30A 108.9(6) . .
C31A N4A Tb3 105.9(4) . .
C33A N4A Tb3 106.1(5) . .
C30A N4A Tb3 114.0(4) . .
N3A C25A C19A 114.5(6) . .
N4A C31A C32A 110.7(7) . .
C29A O14A Na1 147.9(6) . .
C23A C30A N4A 113.4(6) . .
O14A C29A O13A 122.8(9) . .
O14A C29A C28A 118.1(9) . .
O13A C29A C28A 118.9(7) . .
C32A O16A Na3 150.6(6) . .
C32A O16A Na2 85.1(5) . .
Na3 O16A Na2 80.6(2) . .
N3A C26A C27A 113.5(7) . .
O16A C32A O15A 124.0(7) . .
O16A C32A C31A 117.8(7) . .
O15A C32A C31A 118.2(7) . .
O16A C32A Na2 68.6(4) . .
O15A C32A Na2 59.4(4) . .
C31A C32A Na2 160.9(6) . .
N3A C28A C29A 113.8(7) . .
C34A C33A N4A 112.6(7) . .
O18A C34A O17A 124.0(13) . .
O18A C34A C33A 118.1(11) . .
O17A C34A C33A 117.8(9) . .
O14A Na1 O3W 93.9(2) . .
O14A Na1 O7A 170.5(3) . 2_644
O3W Na1 O7A 90.3(2) . 2_644
O14A Na1 O10W 81.0(4) . .
O3W Na1 O10W 94.1(4) . .
O7A Na1 O10W 90.1(4) 2_644 .
O14A Na1 O16 97.0(2) . 2_655
O3W Na1 O16 142.2(3) . 2_655
O7A Na1 O16 84.8(2) 2_644 2_655
O10W Na1 O16 123.3(4) . 2_655
O14A Na1 O15 98.4(3) . 2_655
O3W Na1 O15 89.7(3) . 2_655
O7A Na1 O15 90.2(3) 2_644 2_655
O10W Na1 O15 176.2(4) . 2_655
O16 Na1 O15 53.0(2) 2_655 2_655
O14A Na1 C33 104.5(3) . 2_655
O3W Na1 C33 114.9(3) . 2_655
O7A Na1 C33 81.4(3) 2_644 2_655
O10W Na1 C33 149.6(4) . 2_655
O16 Na1 C33 27.3(2) 2_655 2_655
O15 Na1 C33 26.9(2) 2_655 2_655
O2W Na2 O15A 120.1(3) . .
O2W Na2 O6W 104.7(3) . .
O15A Na2 O6W 134.2(3) . .
O2W Na2 O3 87.6(3) . .
O15A Na2 O3 83.8(2) . .
O6W Na2 O3 89.5(2) . .
O2W Na2 O5W 100.3(3) . .
O15A Na2 O5W 102.9(2) . .
O6W Na2 O5W 76.2(2) . .
O3 Na2 O5W 164.9(3) . .
O2W Na2 O16A 171.1(3) . .
O15A Na2 O16A 52.52(19) . .
O6W Na2 O16A 81.9(2) . .
O3 Na2 O16A 86.6(2) . .
O5W Na2 O16A 86.9(2) . .
O2W Na2 C32A 145.3(3) . .
O15A Na2 C32A 27.2(2) . .
O6W Na2 C32A 107.1(3) . .
O3 Na2 C32A 79.3(2) . .
O5W Na2 C32A 100.4(3) . .
O16A Na2 C32A 26.4(2) . .
O2W Na2 Na3 144.4(3) . .
O15A Na2 Na3 90.3(2) . .
O6W Na2 Na3 52.64(19) . .
O3 Na2 Na3 115.8(2) . .
O5W Na2 Na3 51.43(19) . .
O16A Na2 Na3 44.56(17) . .
C32A Na2 Na3 69.0(2) . .
O16A Na3 O5 173.0(3) . 2_765
O16A Na3 O1W 93.6(3) . .
O5 Na3 O1W 93.4(3) 2_765 .
O16A Na3 O5W 94.9(3) . .
O5 Na3 O5W 85.6(3) 2_765 .
O1W Na3 O5W 88.3(4) . .
O16A Na3 O6W 86.6(3) . .
O5 Na3 O6W 86.9(3) 2_765 .
O1W Na3 O6W 161.4(4) . .
O5W Na3 O6W 73.2(2) . .
O16A Na3 O11W 79.9(5) . 2_755
O5 Na3 O11W 101.5(5) 2_765 2_755
O1W Na3 O11W 75.9(4) . 2_755
O5W Na3 O11W 162.9(4) . 2_755
O6W Na3 O11W 122.3(3) . 2_755
O16A Na3 C12 154.0(3) . 2_765
O5 Na3 C12 20.5(2) 2_765 2_765
O1W Na3 C12 108.5(3) . 2_765
O5W Na3 C12 72.9(2) . 2_765
O6W Na3 C12 68.0(2) . 2_765
O11W Na3 C12 117.9(5) 2_755 2_765
O16A Na3 Na2 54.9(2) . .
O5 Na3 Na2 121.6(3) 2_765 .
O1W Na3 Na2 117.6(3) . .
O5W Na3 Na2 50.67(19) . .
O6W Na3 Na2 48.63(19) . .
O11W Na3 Na2 132.1(5) 2_755 .
C12 Na3 Na2 101.5(2) 2_765 .
O18 Na4 O4W 175.0(4) . .
O18 Na4 O9W 102.2(4) . .
O4W Na4 O9W 82.7(4) . .
O18 Na4 O4W 88.4(3) . 2_766
O4W Na4 O4W 90.8(3) . 2_766
O9W Na4 O4W 88.4(3) . 2_766
O18 Na4 O8W 83.4(3) . .
O4W Na4 O8W 91.6(4) . .
O9W Na4 O8W 167.6(5) . .
O4W Na4 O8W 80.7(4) 2_766 .
O18 Na4 O7W 88.7(3) . .
O4W Na4 O7W 94.2(3) . .
O9W Na4 O7W 67.1(4) . .
O4W Na4 O7W 154.1(4) 2_766 .
O8W Na4 O7W 124.5(4) . .
O18 Na4 O22W 99.0(4) . .
O4W Na4 O22W 78.3(4) . .
O9W Na4 O22W 130.1(6) . .
O4W Na4 O22W 137.0(5) 2_766 .
O8W Na4 O22W 58.6(5) . .
O7W Na4 O22W 68.9(5) . .
O18 Na4 C34 21.0(2) . .
O4W Na4 C34 155.6(4) . .
O9W Na4 C34 110.6(4) . .
O4W Na4 C34 69.9(3) 2_766 .
O8W Na4 C34 71.2(3) . .
O7W Na4 C34 109.7(3) . .
O22W Na4 C34 105.3(4) . .
O18 Na4 Na4 132.6(4) . 2_766
O4W Na4 Na4 46.3(2) . 2_766
O9W Na4 Na4 83.7(3) . 2_766
O4W Na4 Na4 44.5(2) 2_766 2_766
O8W Na4 Na4 84.4(4) . 2_766
O7W Na4 Na4 134.6(3) . 2_766
O22W Na4 Na4 112.7(4) . 2_766
C34 Na4 Na4 113.0(3) . 2_766
Na4 O4W Na4 89.2(3) . 2_766
Na2 O5W Na3 77.9(2) . .
Na2 O6W Na3 78.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O10 2.303(5) .
Tb1 O1 2.335(5) .
Tb1 O13 2.341(6) .
Tb1 O12 2.352(5) .
Tb1 O2 2.376(5) .
Tb1 O4 2.376(5) .
Tb1 N1 2.548(7) .
Tb1 N3 2.572(7) .
Tb1 Tb2 3.8040(5) .
Tb2 O1 2.335(5) .
Tb2 O8 2.338(6) .
Tb2 O6 2.343(6) .
Tb2 O10 2.352(5) .
Tb2 O17 2.361(6) .
Tb2 O16 2.375(5) .
Tb2 N2 2.556(6) .
Tb2 N4 2.565(6) .
C1 O1 1.360(9) .
C1 C2 1.367(11) .
C1 C6 1.408(10) .
O15A C32A 1.261(9) .
O15A Na2 2.376(6) .
O15A Tb3 2.380(5) .
O11A C27A 1.262(11) .
O11A Tb4 2.312(5) .
O17A C34A 1.276(13) .
O17A Tb3 2.347(6) .
N3A C26A 1.470(10) .
N3A C25A 1.479(10) .
N3A C28A 1.481(9) .
N3A Tb4 2.574(7) .
O13A C29A 1.275(11) .
O13A Tb4 2.350(5) .
C2 C3 1.408(11) .
C2 C8 1.512(10) .
C3 C4 1.376(11) .
C4 C5 1.387(11) .
C4 C7 1.476(11) .
C5 C6 1.388(10) .
C6 C13 1.507(11) .
C8 N1 1.497(9) .
N1 C9 1.460(9) .
N1 C10 1.477(9) .
C9 C11 1.523(12) .
C11 O3 1.242(9) .
C11 O2 1.251(10) .
O3 Na2 2.397(7) .
C10 C12 1.512(12) .
C12 O5 1.250(10) .
C12 O4 1.260(10) .
C12 Na3 3.106(9) 2_765
O5 Na3 2.295(8) 2_765
C13 N2 1.502(9) .
N2 C15 1.474(10) .
N2 C14 1.484(10) .
C14 C16 1.486(12) .
C16 O7 1.237(11) .
C16 O6 1.287(9) .
C15 C17 1.509(12) .
C17 O9 1.234(11) .
C17 O8 1.256(10) .
C18 O10 1.349(10) .
C18 C23 1.399(12) .
C18 C19 1.410(12) .
C23 C22 1.387(12) .
C23 C30 1.502(12) .
C22 C21 1.386(15) .
C21 C20 1.355(15) .
C21 C24 1.523(15) .
C20 C19 1.411(13) .
C19 C25 1.465(12) .
C30 N4 1.493(9) .
N4 C32 1.456(11) .
N4 C31 1.461(10) .
C31 C33 1.499(12) .
C33 O15 1.262(10) .
C33 O16 1.279(11) .
C33 Na1 2.783(10) 2_655
O16 Na1 2.397(6) 2_655
O15 Na1 2.585(8) 2_655
C32 C34 1.537(12) .
C34 O18 1.232(10) .
C34 O17 1.269(10) .
C34 Na4 3.099(10) .
O18 Na4 2.360(9) .
C25 N3 1.508(11) .
N3 C27 1.454(10) .
N3 C26 1.486(11) .
C27 C29 1.524(12) .
C29 O14 1.249(11) .
C29 O13 1.270(11) .
C26 C28 1.486(13) .
C28 O11 1.256(11) .
C28 O12 1.262(10) .
Tb3 O1A 2.297(5) .
Tb3 O4A 2.353(5) .
Tb3 O10A 2.354(5) .
Tb3 O2A 2.383(5) .
Tb3 N1A 2.572(6) .
Tb3 N4A 2.599(6) .
Tb3 Tb4 3.8036(5) .
Tb4 O10A 2.300(5) .
Tb4 O1A 2.348(5) .
Tb4 O8A 2.368(6) .
Tb4 O6A 2.382(5) .
Tb4 N2A 2.546(6) .
C1A O1A 1.359(8) .
C1A C6A 1.397(10) .
C1A C2A 1.404(10) .
C2A C3A 1.396(10) .
C2A C8A 1.501(10) .
C3A C4A 1.387(11) .
C4A C5A 1.363(11) .
C4A C7A 1.522(10) .
C5A C6A 1.395(10) .
C6A C13A 1.517(10) .
C8A N1A 1.504(9) .
N1A C11A 1.464(10) .
N1A C9A 1.491(9) .
C9A C10A 1.520(12) .
C10A O3A 1.219(9) .
C10A O2A 1.273(9) .
C11A C12A 1.497(11) .
C12A O5A 1.246(10) .
C12A O4A 1.255(9) .
C13A N2A 1.485(9) .
N2A C16A 1.466(10) .
N2A C14A 1.488(10) .
C14A C15A 1.527(11) .
C15A O7A 1.262(9) .
C15A O6A 1.278(9) .
O7A Na1 2.386(6) 2_644
C16A C17A 1.511(12) .
C17A O8A 1.246(10) .
C17A O9A 1.264(12) .
C18A O10A 1.340(8) .
C18A C23A 1.384(10) .
C18A C19A 1.431(11) .
C19A C20A 1.379(11) .
C19A C25A 1.506(11) .
C20A C21A 1.388(13) .
C21A C22A 1.388(13) .
C21A C24A 1.522(12) .
C22A C23A 1.400(11) .
C23A C30A 1.487(12) .
O12A C27A 1.252(10) .
C27A C26A 1.507(12) .
N4A C31A 1.453(11) .
N4A C33A 1.476(11) .
N4A C30A 1.492(9) .
C31A C32A 1.522(10) .
O14A C29A 1.248(9) .
O14A Na1 2.267(6) .
C29A C28A 1.493(13) .
O16A C32A 1.228(10) .
O16A Na3 2.210(7) .
O16A Na2 2.575(7) .
C32A Na2 2.756(9) .
O18A C34A 1.243(12) .
C33A C34A 1.474(16) .
Na1 O3W 2.366(8) .
Na1 O7A 2.386(6) 2_644
Na1 O10W 2.388(11) .
Na1 O16 2.397(6) 2_655
Na1 O15 2.585(8) 2_655
Na1 C33 2.783(10) 2_655
Na2 O2W 2.290(9) .
Na2 O6W 2.377(8) .
Na2 O5W 2.458(7) .
Na2 Na3 3.107(7) .
Na3 O5 2.295(8) 2_765
Na3 O1W 2.297(11) .
Na3 O5W 2.484(8) .
Na3 O6W 2.518(8) .
Na3 O11W 2.565(13) 2_755
Na3 C12 3.106(9) 2_765
Na4 O4W 2.431(9) .
Na4 O9W 2.473(13) .
Na4 O4W 2.508(10) 2_766
Na4 O8W 2.605(14) .
Na4 O7W 2.940(14) .
Na4 O22W 2.99(3) .
Na4 Na4 3.469(13) 2_766
O4W Na4 2.508(10) 2_766
O11W Na3 2.565(13) 2_755
