#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:10:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179955 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/50/7025009.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_7025009
loop_
_publ_author_name
'Liu, Ruina'
'Ma, Yue'
'Yang, Peipei'
'Song, Xueyan'
'Xu, Gongfeng'
'Tang, Jinkui'
'Li, Licun'
'Liao, Daizheng'
'Yan, Shiping'
_publ_section_title
;
 Dynamic magnetic behavior and magnetic ordering in one-dimensional
 Tb-nitronyl nitroxide radical chain.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3321
_journal_page_last               3325
_journal_paper_doi               10.1039/b924303h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C78 H54 F54 N6 O24 S3 Tb3'
_chemical_formula_weight         3058.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.983(5)
_cell_length_b                   19.504(4)
_cell_length_c                   21.777(4)
_cell_measurement_reflns_used    31663
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.872
_cell_measurement_theta_min      1.798
_cell_volume                     10821(4)
_computing_cell_refinement       crystalclear
_computing_data_collection       'crystalclear(Rigaku/MSC Inc., 2005)'
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'rigaku saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            72270
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  0.7817
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5940
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.614
_refine_diff_density_min         -1.630
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1599
_refine_ls_number_reflns         19059
_refine_ls_number_restraints     218
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0518
_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)+(0.0695P)²+40.6609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                15477
_reflns_number_total             19059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924303h.txt
_cod_data_source_block           r90418b1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7025009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.238990(11) 0.273349(14) 0.274889(14) 0.02031(9) Uani 1 1 d . . .
Tb2 Tb 0.091863(11) 0.242880(15) 0.439174(14) 0.02095(9) Uani 1 1 d . . .
Tb3 Tb 0.424973(11) 0.239255(15) 0.556549(14) 0.02266(9) Uani 1 1 d . . .
S3 S 0.62681(7) 0.35148(9) 0.71190(9) 0.0387(4) Uani 1 1 d . . .
F1 F -0.23593(17) 0.0922(2) 0.4362(2) 0.0455(10) Uani 1 1 d . . .
F2 F -0.3045(2) 0.0683(2) 0.3561(2) 0.0645(14) Uani 1 1 d . . .
F3 F -0.31147(19) 0.1077(3) 0.4449(2) 0.0629(14) Uani 1 1 d . . .
F4 F -0.3679(3) 0.3361(3) 0.4326(4) 0.111(3) Uani 1 1 d . . .
F5 F -0.3651(2) 0.4012(3) 0.3580(3) 0.0768(17) Uani 1 1 d . . .
F6 F -0.3005(2) 0.3959(4) 0.4443(3) 0.116(3) Uani 1 1 d . . .
F7 F -0.2775(2) 0.5238(2) 0.2681(3) 0.0712(15) Uani 1 1 d . . .
F8 F -0.2009(2) 0.5595(2) 0.3209(2) 0.0540(12) Uani 1 1 d . . .
F9 F -0.2167(3) 0.5149(2) 0.2265(2) 0.086(2) Uani 1 1 d . . .
F10 F -0.1702(2) 0.3657(3) 0.5121(2) 0.0738(16) Uani 1 1 d . . .
F11 F -0.1084(2) 0.4216(2) 0.4951(2) 0.0592(13) Uani 1 1 d . . .
F12 F -0.10701(19) 0.3131(2) 0.49340(19) 0.0561(12) Uani 1 1 d . . .
F13 F -0.2007(2) 0.2835(2) 0.0309(2) 0.0629(14) Uani 1 1 d . . .
F14 F -0.14256(18) 0.3234(3) 0.1166(2) 0.0666(15) Uani 1 1 d . . .
F15 F -0.2159(2) 0.3735(2) 0.0785(2) 0.0571(13) Uani 1 1 d . . .
F16 F -0.2413(5) 0.0414(3) 0.1842(3) 0.155(4) Uani 1 1 d . . .
F17 F -0.2389(3) 0.0630(3) 0.0910(3) 0.0813(19) Uani 1 1 d . . .
F18 F -0.3080(3) 0.0746(4) 0.1112(5) 0.137(4) Uani 1 1 d . . .
F19 F 0.0034(2) 0.1721(4) 0.2140(3) 0.095(2) Uani 1 1 d . . .
F20 F -0.06300(15) 0.2235(2) 0.22254(19) 0.0424(10) Uani 1 1 d . . .
F21 F -0.0201(2) 0.2694(4) 0.1667(2) 0.092(2) Uani 1 1 d . . .
F22 F 0.0435(2) 0.4769(3) 0.2725(3) 0.0795(18) Uani 1 1 d . . .
F23 F 0.12493(17) 0.4515(3) 0.3169(2) 0.0588(13) Uani 1 1 d . . .
F24 F 0.07952(19) 0.4853(2) 0.3751(3) 0.0567(12) Uani 1 1 d . . .
F25 F 0.0529(2) 0.0084(2) 0.3370(3) 0.0725(16) Uani 1 1 d . . .
F26 F 0.1108(2) -0.0089(2) 0.4297(2) 0.0641(14) Uani 1 1 d . . .
F27 F 0.1313(2) -0.0175(2) 0.3436(2) 0.0616(14) Uani 1 1 d . . .
F28 F 0.17714(19) 0.2722(2) 0.2747(2) 0.0497(11) Uani 1 1 d . . .
F29 F 0.1965(2) 0.1688(2) 0.2598(2) 0.0624(14) Uani 1 1 d . . .
F30 F 0.24394(16) 0.2247(2) 0.3436(2) 0.0454(11) Uani 1 1 d . . .
F31 F 0.1601(3) 0.1057(3) 0.6465(3) 0.104(3) Uani 1 1 d . . .
F32 F 0.1064(2) 0.1394(2) 0.6910(2) 0.0612(14) Uani 1 1 d . . .
F33 F 0.0809(3) 0.0793(3) 0.6057(3) 0.104(3) Uani 1 1 d . . .
F34 F 0.08559(18) 0.3814(2) 0.66895(18) 0.0469(11) Uani 1 1 d . . .
F35 F 0.01881(16) 0.3920(2) 0.5824(2) 0.0517(12) Uani 1 1 d . . .
F36 F 0.0934(2) 0.4337(2) 0.5858(2) 0.0538(12) Uani 1 1 d . . .
F37 F 0.27310(17) 0.2194(3) 0.6465(2) 0.0534(12) Uani 1 1 d . . .
F38 F 0.3113(3) 0.1500(3) 0.7226(3) 0.098(2) Uani 1 1 d . . .
F39 F 0.3388(2) 0.2516(3) 0.7247(3) 0.0819(19) Uani 1 1 d . . .
F40 F 0.4058(3) -0.0165(2) 0.5713(3) 0.0833(19) Uani 1 1 d . . .
F41 F 0.4124(2) -0.0206(2) 0.6717(2) 0.0652(14) Uani 1 1 d . . .
F42 F 0.47781(19) 0.0107(3) 0.6453(3) 0.0753(17) Uani 1 1 d . . .
F43 F 0.5133(2) 0.1723(4) 0.7856(3) 0.115(3) Uani 1 1 d . . .
F44 F 0.57885(15) 0.2157(2) 0.76852(19) 0.0444(10) Uani 1 1 d . . .
F45 F 0.5439(3) 0.2683(4) 0.8279(2) 0.115(3) Uani 1 1 d . . .
F46 F 0.3864(2) 0.4456(3) 0.6749(2) 0.0648(14) Uani 1 1 d . . .
F47 F 0.4662(2) 0.4715(3) 0.7266(3) 0.109(3) Uani 1 1 d . . .
F48 F 0.4365(2) 0.4811(2) 0.6234(3) 0.0640(14) Uani 1 1 d . . .
F49 F 0.4816(2) 0.4059(3) 0.4155(3) 0.0776(17) Uani 1 1 d . . .
F50 F 0.4293(2) 0.3753(3) 0.3244(2) 0.0726(16) Uani 1 1 d . . .
F51 F 0.3995(2) 0.4234(2) 0.3926(3) 0.0750(17) Uani 1 1 d . . .
F52 F 0.4426(3) 0.0849(3) 0.3792(3) 0.100(2) Uani 1 1 d . . .
F53 F 0.3956(3) 0.1401(3) 0.3000(2) 0.101(3) Uani 1 1 d . . .
F54 F 0.3635(3) 0.0898(4) 0.3633(4) 0.120(3) Uani 1 1 d . . .
O1 O -0.25998(16) 0.1896(2) 0.33739(19) 0.0256(9) Uani 1 1 d . . .
O2 O -0.29300(17) 0.3238(2) 0.3305(2) 0.0320(10) Uani 1 1 d . . .
O3 O -0.23266(17) 0.3916(2) 0.2695(2) 0.0276(9) Uani 1 1 d . . .
O4 O -0.18232(15) 0.3099(2) 0.37838(19) 0.0257(9) Uani 1 1 d . . .
O5 O -0.21820(16) 0.3004(2) 0.18159(19) 0.0257(9) Uani 1 1 d . . .
O6 O -0.25151(16) 0.1728(2) 0.20960(19) 0.0261(9) Uani 1 1 d . . .
O7 O -0.15471(16) 0.2249(2) 0.2895(2) 0.0280(10) Uani 1 1 d . . .
O8 O 0.00679(16) 0.2267(2) 0.4504(2) 0.0255(9) Uani 1 1 d . . .
O9 O 0.03221(16) 0.2311(2) 0.3327(2) 0.0291(10) Uani 1 1 d . . .
O10 O 0.08508(17) 0.3501(2) 0.3896(2) 0.0280(10) Uani 1 1 d . . .
O11 O 0.09601(17) 0.1272(2) 0.4123(2) 0.0299(10) Uani 1 1 d . . .
O12 O 0.14902(17) 0.2352(2) 0.3768(2) 0.0278(10) Uani 1 1 d . . .
O13 O 0.10597(15) 0.1799(2) 0.53482(19) 0.0237(9) Uani 1 1 d . . .
O14 O 0.08072(16) 0.3187(2) 0.51750(19) 0.0234(9) Uani 1 1 d . . .
O15 O 0.17751(16) 0.2733(2) 0.5116(2) 0.0285(10) Uani 1 1 d . . .
O16 O 0.33892(16) 0.2686(2) 0.4825(2) 0.0281(10) Uani 1 1 d . . .
O17 O 0.36597(17) 0.2266(2) 0.6158(2) 0.0306(10) Uani 1 1 d . . .
O18 O 0.42590(16) 0.1238(2) 0.5849(2) 0.0266(9) Uani 1 1 d . . .
O19 O 0.48427(18) 0.2284(3) 0.6645(2) 0.0372(11) Uani 1 1 d . . .
O20 O 0.43041(17) 0.3455(2) 0.6077(2) 0.0358(11) Uani 1 1 d . . .
O21 O 0.43511(16) 0.3162(2) 0.4778(2) 0.0289(10) Uani 1 1 d . . .
O22 O 0.41180(16) 0.1758(2) 0.46111(19) 0.0263(9) Uani 1 1 d . . .
O23 O 0.51006(15) 0.2271(2) 0.5470(2) 0.0266(9) Uani 1 1 d . . .
O24 O 0.67459(16) 0.2199(2) 0.7003(2) 0.0343(11) Uani 1 1 d . . .
N1 N -0.11413(18) 0.2049(2) 0.3367(2) 0.0222(10) Uani 1 1 d . . .
N2 N -0.03848(18) 0.2063(3) 0.4126(2) 0.0226(11) Uani 1 1 d . . .
N3 N 0.22097(19) 0.2934(3) 0.5040(2) 0.0256(11) Uani 1 1 d . . .
N4 N 0.29617(17) 0.2913(3) 0.4888(2) 0.0221(11) Uani 1 1 d . . .
N5 N 0.55570(17) 0.2052(3) 0.5824(2) 0.0217(10) Uani 1 1 d . . .
N6 N 0.63383(18) 0.2012(3) 0.6541(2) 0.0226(11) Uani 1 1 d . . .
C1 C -0.2845(3) 0.1134(4) 0.4043(4) 0.0392(17) Uani 1 1 d . . .
C2 C -0.2840(3) 0.1856(4) 0.3779(3) 0.0322(15) Uani 1 1 d . . .
C3 C -0.3098(3) 0.2375(4) 0.3974(3) 0.0366(17) Uani 1 1 d . . .
H3 H -0.3268 0.2281 0.4274 0.044 Uiso 1 1 calc R . .
C4 C -0.3112(2) 0.3038(4) 0.3735(3) 0.0334(15) Uani 1 1 d . . .
C5 C -0.3364(3) 0.3601(4) 0.4017(4) 0.049(2) Uani 1 1 d . . .
C6 C -0.2265(3) 0.5103(3) 0.2820(3) 0.0392(17) Uani 1 1 d . . .
C7 C -0.2142(2) 0.4379(3) 0.3103(3) 0.0289(14) Uani 1 1 d . . .
C8 C -0.1845(3) 0.4317(3) 0.3757(3) 0.0298(14) Uani 1 1 d . . .
H8 H -0.1736 0.4711 0.4006 0.036 Uiso 1 1 calc R . .
C9 C -0.1708(2) 0.3674(3) 0.4046(3) 0.0257(13) Uani 1 1 d . . .
C10 C -0.1383(3) 0.3670(4) 0.4773(3) 0.0355(16) Uani 1 1 d . . .
C11 C -0.1933(3) 0.3122(4) 0.0882(3) 0.0382(17) Uani 1 1 d . . .
C12 C -0.2145(3) 0.2689(3) 0.1336(3) 0.0305(15) Uani 1 1 d . . .
C13 C -0.2275(3) 0.2005(4) 0.1169(3) 0.0402(17) Uani 1 1 d . . .
H13 H -0.2245 0.1830 0.0785 0.048 Uiso 1 1 calc R . .
C14 C -0.2449(3) 0.1579(3) 0.1574(3) 0.0326(15) Uani 1 1 d . . .
C15 C -0.2569(4) 0.0838(4) 0.1360(4) 0.051(2) Uani 1 1 d . . .
S1 S -0.10258(11) 0.35827(13) 0.28551(11) 0.0254(6) Uani 0.843(6) 1 d PDU A 1
C16 C -0.0727(3) 0.4350(4) 0.3137(4) 0.0275(17) Uani 0.843(6) 1 d PDU A 1
C17 C -0.0374(4) 0.4300(5) 0.3764(4) 0.0292(16) Uani 0.843(6) 1 d PDU A 1
C18 C -0.0332(6) 0.3620(6) 0.3985(6) 0.0175(18) Uani 0.843(6) 1 d PDU A 1
S1' S -0.0270(10) 0.3706(10) 0.4111(10) 0.030(3) Uani 0.157(6) 1 d PDU A 2
C16' C -0.0853(18) 0.418(2) 0.296(2) 0.026(4) Uani 0.157(6) 1 d PDU A 2
C17' C -0.0471(19) 0.434(2) 0.3546(17) 0.023(3) Uani 0.157(6) 1 d PDU A 2
C18' C -0.099(3) 0.350(3) 0.300(2) 0.027(5) Uani 0.157(6) 1 d PDU A 2
C19 C -0.0675(2) 0.3171(3) 0.3563(3) 0.0234(13) Uani 1 1 d D . .
C20 C -0.0730(2) 0.2457(3) 0.3679(3) 0.0200(12) Uani 1 1 d . A .
C21 C -0.1042(2) 0.1301(3) 0.3552(3) 0.0270(14) Uani 1 1 d . . .
C22 C -0.1541(3) 0.0969(4) 0.3568(4) 0.0438(18) Uani 1 1 d . . .
H22A H -0.1697 0.1249 0.3819 0.066 Uiso 1 1 calc R . .
H22B H -0.1464 0.0524 0.3764 0.066 Uiso 1 1 calc R . .
H22C H -0.1781 0.0924 0.3133 0.066 Uiso 1 1 calc R . .
C23 C -0.0852(3) 0.0969(4) 0.3038(4) 0.0422(18) Uani 1 1 d . . .
H23A H -0.0794 0.0488 0.3129 0.063 Uiso 1 1 calc R . .
H23B H -0.0529 0.1180 0.3043 0.063 Uiso 1 1 calc R . .
H23C H -0.1111 0.1028 0.2617 0.063 Uiso 1 1 calc R . .
C24 C -0.0607(2) 0.1383(3) 0.4227(3) 0.0282(14) Uani 1 1 d . . .
C25 C -0.0818(3) 0.1489(4) 0.4791(4) 0.0459(19) Uani 1 1 d . . .
H25A H -0.0537 0.1629 0.5171 0.069 Uiso 1 1 calc R . .
H25B H -0.0966 0.1068 0.4879 0.069 Uiso 1 1 calc R . .
H25C H -0.1084 0.1838 0.4678 0.069 Uiso 1 1 calc R . .
C26 C -0.0184(3) 0.0834(4) 0.4383(4) 0.0459(19) Uani 1 1 d . . .
H26A H -0.0012 0.0843 0.4061 0.069 Uiso 1 1 calc R . .
H26B H -0.0341 0.0393 0.4382 0.069 Uiso 1 1 calc R . .
H26C H 0.0068 0.0921 0.4804 0.069 Uiso 1 1 calc R . .
C27 C -0.0150(3) 0.2335(5) 0.2208(3) 0.047(2) Uani 1 1 d . . .
C28 C 0.0194(2) 0.2696(4) 0.2829(3) 0.0351(17) Uani 1 1 d . . .
C29 C 0.0333(3) 0.3376(4) 0.2786(3) 0.0403(18) Uani 1 1 d . . .
H29 H 0.0215 0.3599 0.2387 0.048 Uiso 1 1 calc R . .
C30 C 0.0643(2) 0.3723(4) 0.3328(3) 0.0326(15) Uani 1 1 d . . .
C31 C 0.0777(3) 0.4477(4) 0.3243(4) 0.048(2) Uani 1 1 d . . .
C32 C 0.1026(3) 0.0183(4) 0.3718(3) 0.0375(16) Uani 1 1 d . . .
C33 C 0.1152(3) 0.0953(3) 0.3761(3) 0.0284(14) Uani 1 1 d . . .
C34 C 0.1463(3) 0.1205(4) 0.3404(3) 0.0361(16) Uani 1 1 d . . .
H34 H 0.1575 0.0910 0.3141 0.043 Uiso 1 1 calc R . .
C35 C 0.1603(2) 0.1889(3) 0.3442(3) 0.0300(14) Uani 1 1 d . . .
C36 C 0.1944(3) 0.2131(4) 0.3044(3) 0.0393(17) Uani 1 1 d . . .
C37 C 0.1124(3) 0.1294(4) 0.6338(3) 0.0400(17) Uani 1 1 d . . .
C38 C 0.1030(2) 0.1923(3) 0.5896(3) 0.0263(13) Uani 1 1 d . . .
C39 C 0.0927(3) 0.2550(3) 0.6139(3) 0.0287(14) Uani 1 1 d . . .
H39 H 0.0926 0.2577 0.6565 0.034 Uiso 1 1 calc R . .
C40 C 0.0826(2) 0.3133(3) 0.5750(3) 0.0246(13) Uani 1 1 d . . .
C41 C 0.0698(3) 0.3807(3) 0.6038(3) 0.0340(15) Uani 1 1 d . . .
S2 S 0.29779(18) 0.12812(18) 0.4694(3) 0.0293(8) Uani 0.723(7) 1 d PD B 3
C42 C 0.2704(4) 0.0542(5) 0.4856(5) 0.030(2) Uani 0.723(7) 1 d PDU B 3
C43 C 0.2303(4) 0.0661(6) 0.5107(6) 0.030(2) Uani 0.723(7) 1 d PDU B 3
C44 C 0.2226(9) 0.1377(8) 0.5165(15) 0.017(3) Uani 0.723(7) 1 d PDU B 3
S2' S 0.2154(8) 0.1288(8) 0.5204(12) 0.039(4) Uani 0.277(7) 1 d PD B 4
C42' C 0.2813(11) 0.0674(15) 0.4735(14) 0.025(4) Uani 0.277(7) 1 d PDU B 4
C43' C 0.2408(12) 0.0567(13) 0.4983(14) 0.026(4) Uani 0.277(7) 1 d PDU B 4
C44' C 0.2912(18) 0.1379(15) 0.474(3) 0.024(6) Uani 0.277(7) 1 d PDU B 4
C45 C 0.2570(2) 0.1776(3) 0.4958(3) 0.0235(13) Uani 1 1 d D . .
C46 C 0.2576(2) 0.2505(3) 0.4964(3) 0.0217(13) Uani 1 1 d . B .
C47 C 0.2390(2) 0.3659(3) 0.5145(3) 0.0281(14) Uani 1 1 d . . .
C48 C 0.1938(3) 0.4154(4) 0.4884(4) 0.0430(18) Uani 1 1 d . . .
H48A H 0.1754 0.4053 0.4436 0.065 Uiso 1 1 calc R . .
H48B H 0.2070 0.4615 0.4922 0.065 Uiso 1 1 calc R . .
H48C H 0.1702 0.4110 0.5130 0.065 Uiso 1 1 calc R . .
C49 C 0.2648(3) 0.3752(4) 0.5879(3) 0.0405(17) Uani 1 1 d . . .
H49A H 0.2399 0.3645 0.6095 0.061 Uiso 1 1 calc R . .
H49B H 0.2763 0.4218 0.5971 0.061 Uiso 1 1 calc R . .
H49C H 0.2945 0.3450 0.6033 0.061 Uiso 1 1 calc R . .
C50 C 0.2801(2) 0.3650(3) 0.4784(3) 0.0291(14) Uani 1 1 d . . .
C51 C 0.2548(3) 0.3749(3) 0.4045(3) 0.0383(17) Uani 1 1 d . . .
H51A H 0.2797 0.3632 0.3833 0.057 Uiso 1 1 calc R . .
H51B H 0.2444 0.4219 0.3955 0.057 Uiso 1 1 calc R . .
H51C H 0.2246 0.3459 0.3886 0.057 Uiso 1 1 calc R . .
C52 C 0.3266(3) 0.4127(3) 0.5048(4) 0.0369(16) Uani 1 1 d . . .
H52A H 0.3445 0.4023 0.5497 0.055 Uiso 1 1 calc R . .
H52B H 0.3145 0.4593 0.5008 0.055 Uiso 1 1 calc R . .
H52C H 0.3502 0.4067 0.4805 0.055 Uiso 1 1 calc R . .
C53 C 0.3189(3) 0.1992(4) 0.6856(4) 0.0455(19) Uani 1 1 d . . .
C54 C 0.3563(2) 0.1788(4) 0.6486(3) 0.0322(15) Uani 1 1 d . . .
C55 C 0.3754(3) 0.1121(4) 0.6545(3) 0.0362(16) Uani 1 1 d . . .
H55 H 0.3656 0.0816 0.6813 0.043 Uiso 1 1 calc R . .
C56 C 0.4084(2) 0.0898(3) 0.6216(3) 0.0267(13) Uani 1 1 d . . .
C57 C 0.4262(3) 0.0152(4) 0.6283(4) 0.0438(18) Uani 1 1 d . . .
C58 C 0.5330(3) 0.2310(5) 0.7749(4) 0.048(2) Uani 1 1 d . . .
C59 C 0.4974(3) 0.2661(4) 0.7143(3) 0.0394(18) Uani 1 1 d . . .
C60 C 0.4828(3) 0.3333(4) 0.7186(4) 0.047(2) Uani 1 1 d . . .
H60 H 0.4949 0.3557 0.7585 0.056 Uiso 1 1 calc R . .
C61 C 0.4500(3) 0.3684(4) 0.6641(4) 0.0407(17) Uani 1 1 d . . .
C62 C 0.4349(3) 0.4418(5) 0.6727(4) 0.056(2) Uani 1 1 d . . .
C63 C 0.4350(3) 0.3789(4) 0.3871(4) 0.0439(18) Uani 1 1 d . . .
C64 C 0.4299(2) 0.3105(3) 0.4188(3) 0.0305(15) Uani 1 1 d . . .
C65 C 0.4196(3) 0.2522(3) 0.3801(3) 0.0376(17) Uani 1 1 d . . .
H65 H 0.4180 0.2554 0.3369 0.045 Uiso 1 1 calc R . .
C66 C 0.4114(2) 0.1890(3) 0.4047(3) 0.0289(14) Uani 1 1 d . . .
C67 C 0.4026(3) 0.1269(4) 0.3604(4) 0.0425(18) Uani 1 1 d . . .
C68 C 0.5974(3) 0.4273(4) 0.6894(4) 0.0430(18) Uani 1 1 d . . .
H68 H 0.6067 0.4668 0.7146 0.052 Uiso 1 1 calc R . .
C69 C 0.5589(3) 0.4254(4) 0.6311(4) 0.0465(19) Uani 1 1 d . . .
H69 H 0.5396 0.4640 0.6121 0.056 Uiso 1 1 calc R . .
C70 C 0.5505(2) 0.3615(3) 0.6019(3) 0.0236(13) Uani 1 1 d . . .
H70 H 0.5252 0.3515 0.5622 0.028 Uiso 1 1 calc R . .
C71 C 0.5872(2) 0.3128(3) 0.6423(3) 0.0264(13) Uani 1 1 d . . .
C72 C 0.5916(2) 0.2427(3) 0.6278(3) 0.0233(13) Uani 1 1 d . . .
C73 C 0.5785(2) 0.1412(3) 0.5649(3) 0.0231(13) Uani 1 1 d . . .
C74 C 0.5967(3) 0.1602(4) 0.5082(3) 0.0397(17) Uani 1 1 d . . .
H74A H 0.5675 0.1774 0.4731 0.060 Uiso 1 1 calc R . .
H74B H 0.6108 0.1203 0.4939 0.060 Uiso 1 1 calc R . .
H74C H 0.6234 0.1949 0.5217 0.060 Uiso 1 1 calc R . .
C75 C 0.5376(2) 0.0844(3) 0.5463(3) 0.0343(15) Uani 1 1 d . . .
H75A H 0.5206 0.0812 0.5786 0.051 Uiso 1 1 calc R . .
H75B H 0.5545 0.0416 0.5438 0.051 Uiso 1 1 calc R . .
H75C H 0.5121 0.0946 0.5048 0.051 Uiso 1 1 calc R . .
C76 C 0.6239(2) 0.1283(3) 0.6302(3) 0.0285(14) Uani 1 1 d . . .
C77 C 0.6073(3) 0.0903(4) 0.6812(3) 0.0387(16) Uani 1 1 d . . .
H77A H 0.6335 0.0961 0.7231 0.058 Uiso 1 1 calc R . .
H77B H 0.6034 0.0424 0.6706 0.058 Uiso 1 1 calc R . .
H77C H 0.5744 0.1083 0.6822 0.058 Uiso 1 1 calc R . .
C78 C 0.6729(3) 0.0977(4) 0.6220(4) 0.0412(18) Uani 1 1 d . . .
H78A H 0.6856 0.1275 0.5955 0.062 Uiso 1 1 calc R . .
H78B H 0.6647 0.0537 0.6014 0.062 Uiso 1 1 calc R . .
H78C H 0.6993 0.0925 0.6639 0.062 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O1 Tb1 O3 140.22(14) . .
O1 Tb1 O5 147.74(14) . .
O3 Tb1 O5 71.90(14) . .
O1 Tb1 O24 93.80(15) . 4_465
O3 Tb1 O24 89.00(15) . 4_465
O5 Tb1 O24 81.68(15) . 4_465
O1 Tb1 O4 81.92(15) . .
O3 Tb1 O4 73.42(15) . .
O5 Tb1 O4 119.50(14) . .
O24 Tb1 O4 144.56(16) 4_465 .
O1 Tb1 O6 75.86(14) . .
O3 Tb1 O6 141.99(14) . .
O5 Tb1 O6 72.20(14) . .
O24 Tb1 O6 73.85(16) 4_465 .
O4 Tb1 O6 137.17(14) . .
O1 Tb1 O7 92.84(15) . .
O3 Tb1 O7 108.53(15) . .
O5 Tb1 O7 73.39(15) . .
O24 Tb1 O7 142.60(16) 4_465 .
O4 Tb1 O7 72.84(14) . .
O6 Tb1 O7 72.24(15) . .
O1 Tb1 O2 71.59(14) . .
O3 Tb1 O2 71.56(15) . .
O5 Tb1 O2 135.04(15) . .
O24 Tb1 O2 72.41(16) 4_465 .
O4 Tb1 O2 72.89(14) . .
O6 Tb1 O2 130.62(15) . .
O7 Tb1 O2 143.95(15) . .
O10 Tb2 O13 148.00(14) . .
O10 Tb2 O11 138.64(15) . .
O13 Tb2 O11 73.10(14) . .
O10 Tb2 O14 76.26(14) . .
O13 Tb2 O14 72.95(14) . .
O11 Tb2 O14 144.62(14) . .
O10 Tb2 O9 73.04(15) . .
O13 Tb2 O9 133.03(15) . .
O11 Tb2 O9 74.56(15) . .
O14 Tb2 O9 124.45(14) . .
O10 Tb2 O12 76.01(15) . .
O13 Tb2 O12 122.07(14) . .
O11 Tb2 O12 72.69(14) . .
O14 Tb2 O12 135.89(14) . .
O9 Tb2 O12 78.04(15) . .
O10 Tb2 O15 89.67(15) . .
O13 Tb2 O15 72.91(15) . .
O11 Tb2 O15 106.67(15) . .
O14 Tb2 O15 72.16(14) . .
O9 Tb2 O15 150.06(15) . .
O12 Tb2 O15 74.07(15) . .
O10 Tb2 O8 103.43(14) . .
O13 Tb2 O8 73.85(14) . .
O11 Tb2 O8 91.42(14) . .
O14 Tb2 O8 69.80(14) . .
O9 Tb2 O8 73.86(14) . .
O12 Tb2 O8 150.59(15) . .
O15 Tb2 O8 135.10(14) . .
O18 Tb3 O20 137.44(15) . .
O18 Tb3 O22 73.16(14) . .
O20 Tb3 O22 149.29(15) . .
O18 Tb3 O21 144.29(15) . .
O20 Tb3 O21 77.22(16) . .
O22 Tb3 O21 73.24(15) . .
O18 Tb3 O17 72.88(15) . .
O20 Tb3 O17 77.31(16) . .
O22 Tb3 O17 119.67(15) . .
O21 Tb3 O17 136.14(15) . .
O18 Tb3 O19 72.98(16) . .
O20 Tb3 O19 71.99(16) . .
O22 Tb3 O19 133.30(15) . .
O21 Tb3 O19 124.98(16) . .
O17 Tb3 O19 78.85(16) . .
O18 Tb3 O23 90.04(14) . .
O20 Tb3 O23 102.64(15) . .
O22 Tb3 O23 74.90(14) . .
O21 Tb3 O23 69.79(15) . .
O17 Tb3 O23 151.19(15) . .
O19 Tb3 O23 73.95(16) . .
O18 Tb3 O16 109.23(15) . .
O20 Tb3 O16 90.21(15) . .
O22 Tb3 O16 72.66(15) . .
O21 Tb3 O16 71.36(15) . .
O17 Tb3 O16 73.64(15) . .
O19 Tb3 O16 149.98(16) . .
O23 Tb3 O16 134.87(15) . .
C68 S3 C71 91.9(3) . .
C2 O1 Tb1 137.7(4) . .
C4 O2 Tb1 134.7(4) . .
C7 O3 Tb1 134.6(4) . .
C9 O4 Tb1 133.4(4) . .
C12 O5 Tb1 136.6(4) . .
C14 O6 Tb1 134.8(4) . .
N1 O7 Tb1 138.3(3) . .
N2 O8 Tb2 135.2(3) . .
C28 O9 Tb2 133.4(4) . .
C30 O10 Tb2 135.0(4) . .
C33 O11 Tb2 134.8(4) . .
C35 O12 Tb2 134.3(4) . .
C38 O13 Tb2 135.1(4) . .
C40 O14 Tb2 134.9(4) . .
N3 O15 Tb2 134.8(4) . .
N4 O16 Tb3 135.1(4) . .
C54 O17 Tb3 133.7(4) . .
C56 O18 Tb3 135.3(4) . .
C59 O19 Tb3 134.9(5) . .
C61 O20 Tb3 136.6(5) . .
C64 O21 Tb3 133.5(4) . .
C66 O22 Tb3 135.3(4) . .
N5 O23 Tb3 137.5(4) . .
N6 O24 Tb1 163.1(4) . 4_666
O7 N1 C20 124.3(5) . .
O7 N1 C21 122.1(5) . .
C20 N1 C21 112.9(5) . .
O8 N2 C20 124.7(5) . .
O8 N2 C24 121.3(5) . .
C20 N2 C24 113.3(5) . .
O15 N3 C46 124.0(5) . .
O15 N3 C47 122.0(5) . .
C46 N3 C47 113.2(5) . .
O16 N4 C46 124.2(5) . .
O16 N4 C50 122.6(5) . .
C46 N4 C50 112.6(5) . .
O23 N5 C72 124.8(5) . .
O23 N5 C73 121.1(4) . .
C72 N5 C73 112.5(4) . .
O24 N6 C72 123.2(5) . .
O24 N6 C76 123.4(5) . .
C72 N6 C76 112.7(5) . .
F3 C1 F1 106.7(6) . .
F3 C1 F2 107.5(6) . .
F1 C1 F2 106.2(6) . .
F3 C1 C2 113.8(6) . .
F1 C1 C2 110.9(6) . .
F2 C1 C2 111.3(6) . .
O1 C2 C3 127.1(6) . .
O1 C2 C1 113.0(6) . .
C3 C2 C1 119.8(6) . .
C2 C3 C4 121.5(6) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
O2 C4 C3 126.9(6) . .
O2 C4 C5 114.4(6) . .
C3 C4 C5 118.6(6) . .
F5 C5 F6 108.5(8) . .
F5 C5 F4 105.3(7) . .
F6 C5 F4 106.1(8) . .
F5 C5 C4 112.9(7) . .
F6 C5 C4 110.3(6) . .
F4 C5 C4 113.3(7) . .
F8 C6 F9 108.6(6) . .
F8 C6 F7 106.5(6) . .
F9 C6 F7 106.4(7) . .
F8 C6 C7 114.5(6) . .
F9 C6 C7 110.4(6) . .
F7 C6 C7 110.1(6) . .
O3 C7 C8 128.7(6) . .
O3 C7 C6 113.5(6) . .
C8 C7 C6 117.9(6) . .
C7 C8 C9 121.1(6) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
O4 C9 C8 127.6(6) . .
O4 C9 C10 115.9(6) . .
C8 C9 C10 116.4(6) . .
F11 C10 F12 106.9(6) . .
F11 C10 F10 107.4(6) . .
F12 C10 F10 108.2(6) . .
F11 C10 C9 112.7(6) . .
F12 C10 C9 112.1(5) . .
F10 C10 C9 109.4(6) . .
F13 C11 F14 109.0(6) . .
F13 C11 F15 108.3(6) . .
F14 C11 F15 106.1(6) . .
F13 C11 C12 113.5(6) . .
F14 C11 C12 109.5(6) . .
F15 C11 C12 110.2(6) . .
O5 C12 C13 127.4(6) . .
O5 C12 C11 114.6(6) . .
C13 C12 C11 118.0(6) . .
C12 C13 C14 120.7(6) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
O6 C14 C13 128.1(6) . .
O6 C14 C15 114.9(6) . .
C13 C14 C15 117.0(6) . .
F16 C15 F17 108.1(8) . .
F16 C15 F18 105.3(9) . .
F17 C15 F18 104.4(7) . .
F16 C15 C14 112.3(7) . .
F17 C15 C14 115.7(7) . .
F18 C15 C14 110.1(7) . .
C16 S1 C19 91.8(4) . .
C17 C16 S1 112.4(6) . .
C16 C17 C18 110.8(8) . .
C19 C18 C17 114.3(10) . .
C19 S1' C17' 87.7(19) . .
C17' C16' C18' 107(4) . .
C16' C17' S1' 118(3) . .
C19 C18' C16' 113(4) . .
C18 C19 C18' 112(2) . .
C18 C19 C20 125.9(7) . .
C18' C19 C20 122(2) . .
C18 C19 S1' 3.2(17) . .
C18' C19 S1' 114(2) . .
C20 C19 S1' 123.9(9) . .
C18 C19 S1 110.5(7) . .
C18' C19 S1 4(3) . .
C20 C19 S1 123.6(4) . .
S1' C19 S1 112.5(8) . .
N2 C20 N1 106.6(5) . .
N2 C20 C19 126.6(5) . .
N1 C20 C19 126.8(5) . .
C22 C21 N1 109.8(5) . .
C22 C21 C23 110.9(6) . .
N1 C21 C23 106.8(5) . .
C22 C21 C24 115.0(6) . .
N1 C21 C24 99.4(5) . .
C23 C21 C24 114.0(5) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N2 C24 C26 110.3(5) . .
N2 C24 C25 105.7(5) . .
C26 C24 C25 111.5(6) . .
N2 C24 C21 99.6(5) . .
C26 C24 C21 114.5(5) . .
C25 C24 C21 114.1(5) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
F20 C27 F19 106.0(7) . .
F20 C27 F21 106.5(6) . .
F19 C27 F21 107.9(7) . .
F20 C27 C28 111.0(6) . .
F19 C27 C28 111.9(6) . .
F21 C27 C28 113.1(7) . .
O9 C28 C29 128.2(6) . .
O9 C28 C27 113.3(7) . .
C29 C28 C27 118.5(7) . .
C30 C29 C28 120.9(6) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.6 . .
O10 C30 C29 128.4(7) . .
O10 C30 C31 113.7(6) . .
C29 C30 C31 117.9(6) . .
F24 C31 F22 107.4(7) . .
F24 C31 F23 107.3(7) . .
F22 C31 F23 107.2(6) . .
F24 C31 C30 112.2(6) . .
F22 C31 C30 112.8(7) . .
F23 C31 C30 109.7(7) . .
F26 C32 F25 108.0(6) . .
F26 C32 F27 106.9(6) . .
F25 C32 F27 107.1(6) . .
F26 C32 C33 111.8(6) . .
F25 C32 C33 109.9(6) . .
F27 C32 C33 113.0(6) . .
O11 C33 C34 128.5(6) . .
O11 C33 C32 113.5(6) . .
C34 C33 C32 117.9(6) . .
C35 C34 C33 120.5(6) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
O12 C35 C34 128.3(6) . .
O12 C35 C36 113.8(6) . .
C34 C35 C36 117.9(6) . .
F29 C36 F28 107.8(6) . .
F29 C36 F30 107.6(6) . .
F28 C36 F30 106.1(6) . .
F29 C36 C35 113.3(6) . .
F28 C36 C35 111.3(6) . .
F30 C36 C35 110.4(6) . .
F31 C37 F33 106.2(8) . .
F31 C37 F32 105.7(6) . .
F33 C37 F32 106.7(6) . .
F31 C37 C38 111.4(6) . .
F33 C37 C38 110.9(6) . .
F32 C37 C38 115.4(6) . .
O13 C38 C39 128.1(6) . .
O13 C38 C37 113.5(6) . .
C39 C38 C37 118.4(6) . .
C40 C39 C38 120.6(6) . .
C40 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
O14 C40 C39 128.2(6) . .
O14 C40 C41 113.4(5) . .
C39 C40 C41 118.4(5) . .
F35 C41 F36 108.0(6) . .
F35 C41 F34 107.7(6) . .
F36 C41 F34 106.6(5) . .
F35 C41 C40 110.3(5) . .
F36 C41 C40 110.4(5) . .
F34 C41 C40 113.7(5) . .
C45 S2 C42 92.1(5) . .
C43 C42 S2 112.9(9) . .
C42 C43 C44 110.9(12) . .
C45 C44 C43 112.7(14) . .
C45 S2' C43' 90.2(13) . .
C43' C42' C44' 109(3) . .
C42' C43' S2' 115(2) . .
C42' C44' C45 113(3) . .
C44 C45 C44' 112.6(17) . .
C44 C45 C46 124.2(9) . .
C44' C45 C46 123.2(15) . .
C44 C45 S2' 0.5(17) . .
C44' C45 S2' 112.2(16) . .
C46 C45 S2' 124.6(7) . .
C44 C45 S2 111.4(8) . .
C44' C45 S2 1.2(16) . .
C46 C45 S2 124.3(5) . .
S2' C45 S2 111.0(7) . .
N3 C46 N4 105.8(5) . .
N3 C46 C45 128.1(6) . .
N4 C46 C45 126.1(5) . .
N3 C47 C48 111.5(5) . .
N3 C47 C49 106.6(5) . .
C48 C47 C49 110.6(6) . .
N3 C47 C50 99.3(5) . .
C48 C47 C50 116.0(6) . .
C49 C47 C50 112.0(5) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N4 C50 C52 111.7(5) . .
N4 C50 C51 106.7(5) . .
C52 C50 C51 110.2(6) . .
N4 C50 C47 98.8(5) . .
C52 C50 C47 116.0(5) . .
C51 C50 C47 112.5(5) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
F37 C53 F38 108.4(7) . .
F37 C53 F39 106.3(7) . .
F38 C53 F39 106.4(7) . .
F37 C53 C54 112.3(6) . .
F38 C53 C54 113.3(7) . .
F39 C53 C54 109.8(6) . .
O17 C54 C55 127.6(6) . .
O17 C54 C53 113.7(6) . .
C55 C54 C53 118.7(6) . .
C56 C55 C54 121.8(6) . .
C56 C55 H55 119.1 . .
C54 C55 H55 119.1 . .
O18 C56 C55 127.6(6) . .
O18 C56 C57 113.3(6) . .
C55 C56 C57 119.1(6) . .
F42 C57 F41 106.4(6) . .
F42 C57 F40 107.7(7) . .
F41 C57 F40 107.1(7) . .
F42 C57 C56 111.1(6) . .
F41 C57 C56 114.7(6) . .
F40 C57 C56 109.5(6) . .
F45 C58 F43 108.3(8) . .
F45 C58 F44 105.7(7) . .
F43 C58 F44 105.5(7) . .
F45 C58 C59 114.2(7) . .
F43 C58 C59 111.7(7) . .
F44 C58 C59 110.9(6) . .
O19 C59 C60 127.4(7) . .
O19 C59 C58 113.8(7) . .
C60 C59 C58 118.8(7) . .
C59 C60 C61 121.3(7) . .
C59 C60 H60 119.3 . .
C61 C60 H60 119.3 . .
O20 C61 C60 127.0(7) . .
O20 C61 C62 114.5(7) . .
C60 C61 C62 118.5(7) . .
F46 C62 F47 106.9(7) . .
F46 C62 F48 107.0(7) . .
F47 C62 F48 106.3(8) . .
F46 C62 C61 111.4(7) . .
F47 C62 C61 113.6(7) . .
F48 C62 C61 111.3(7) . .
F49 C63 F50 105.8(7) . .
F49 C63 F51 107.7(7) . .
F50 C63 F51 106.6(7) . .
F49 C63 C64 110.5(6) . .
F50 C63 C64 115.0(7) . .
F51 C63 C64 110.9(6) . .
O21 C64 C65 129.0(6) . .
O21 C64 C63 112.9(6) . .
C65 C64 C63 118.1(6) . .
C64 C65 C66 121.1(6) . .
C64 C65 H65 119.4 . .
C66 C65 H65 119.4 . .
O22 C66 C65 127.6(6) . .
O22 C66 C67 114.1(6) . .
C65 C66 C67 118.2(6) . .
F53 C67 F54 108.2(8) . .
F53 C67 F52 105.8(7) . .
F54 C67 F52 103.6(8) . .
F53 C67 C66 115.4(6) . .
F54 C67 C66 111.9(6) . .
F52 C67 C66 111.1(6) . .
C69 C68 S3 113.2(6) . .
C69 C68 H68 123.4 . .
S3 C68 H68 123.4 . .
C68 C69 C70 114.6(6) . .
C68 C69 H69 122.7 . .
C70 C69 H69 122.7 . .
C69 C70 C71 109.7(6) . .
C69 C70 H70 125.2 . .
C71 C70 H70 125.2 . .
C72 C71 C70 126.1(6) . .
C72 C71 S3 123.2(5) . .
C70 C71 S3 110.6(4) . .
N5 C72 N6 106.6(5) . .
N5 C72 C71 126.4(6) . .
N6 C72 C71 126.9(5) . .
N5 C73 C74 105.9(5) . .
N5 C73 C75 110.6(5) . .
C74 C73 C75 111.2(5) . .
N5 C73 C76 99.7(4) . .
C74 C73 C76 114.5(5) . .
C75 C73 C76 114.1(5) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C73 C75 H75A 109.5 . .
C73 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C73 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N6 C76 C78 110.4(5) . .
N6 C76 C77 105.6(5) . .
C78 C76 C77 111.9(6) . .
N6 C76 C73 99.2(5) . .
C78 C76 C73 114.2(5) . .
C77 C76 C73 114.4(5) . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C76 C78 H78A 109.5 . .
C76 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C76 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.313(4) .
Tb1 O3 2.319(4) .
Tb1 O5 2.339(4) .
Tb1 O24 2.366(4) 4_465
Tb1 O4 2.378(4) .
Tb1 O6 2.380(4) .
Tb1 O7 2.385(4) .
Tb1 O2 2.392(4) .
Tb2 O10 2.334(4) .
Tb2 O13 2.339(4) .
Tb2 O11 2.342(4) .
Tb2 O14 2.351(4) .
Tb2 O9 2.358(4) .
Tb2 O12 2.372(4) .
Tb2 O15 2.404(4) .
Tb2 O8 2.408(4) .
Tb3 O18 2.333(4) .
Tb3 O20 2.335(4) .
Tb3 O22 2.344(4) .
Tb3 O21 2.363(4) .
Tb3 O17 2.369(4) .
Tb3 O19 2.377(5) .
Tb3 O23 2.384(4) .
Tb3 O16 2.420(4) .
S3 C68 1.674(8) .
S3 C71 1.715(6) .
F1 C1 1.330(8) .
F2 C1 1.340(9) .
F3 C1 1.324(8) .
F4 C5 1.331(10) .
F5 C5 1.290(9) .
F6 C5 1.302(10) .
F7 C6 1.336(9) .
F8 C6 1.316(8) .
F9 C6 1.323(8) .
F10 C10 1.322(8) .
F11 C10 1.315(8) .
F12 C10 1.320(8) .
F13 C11 1.321(8) .
F14 C11 1.321(8) .
F15 C11 1.326(9) .
F16 C15 1.292(10) .
F17 C15 1.295(9) .
F18 C15 1.315(11) .
F19 C27 1.324(10) .
F20 C27 1.322(9) .
F21 C27 1.338(9) .
F22 C31 1.328(8) .
F23 C31 1.340(9) .
F24 C31 1.314(10) .
F25 C32 1.320(9) .
F26 C32 1.317(8) .
F27 C32 1.333(8) .
F28 C36 1.328(8) .
F29 C36 1.315(8) .
F30 C36 1.347(8) .
F31 C37 1.307(9) .
F32 C37 1.323(8) .
F33 C37 1.307(9) .
F34 C41 1.341(8) .
F35 C41 1.318(8) .
F36 C41 1.339(8) .
F37 C53 1.309(9) .
F38 C53 1.312(9) .
F39 C53 1.327(10) .
F40 C57 1.331(9) .
F41 C57 1.325(8) .
F42 C57 1.321(9) .
F43 C58 1.315(11) .
F44 C58 1.324(9) .
F45 C58 1.312(9) .
F46 C62 1.326(10) .
F47 C62 1.330(9) .
F48 C62 1.332(11) .
F49 C63 1.316(9) .
F50 C63 1.325(9) .
F51 C63 1.325(9) .
F52 C67 1.308(9) .
F53 C67 1.291(9) .
F54 C67 1.297(10) .
O1 C2 1.258(7) .
O2 C4 1.253(8) .
O3 C7 1.249(7) .
O4 C9 1.251(7) .
O5 C12 1.245(8) .
O6 C14 1.243(7) .
O7 N1 1.291(6) .
O8 N2 1.290(6) .
O9 C28 1.271(8) .
O10 C30 1.254(7) .
O11 C33 1.244(7) .
O12 C35 1.247(7) .
O13 C38 1.244(7) .
O14 C40 1.241(7) .
O15 N3 1.298(7) .
O16 N4 1.285(6) .
O17 C54 1.252(8) .
O18 C56 1.243(7) .
O19 C59 1.260(9) .
O20 C61 1.249(8) .
O21 C64 1.249(8) .
O22 C66 1.251(7) .
O23 N5 1.291(6) .
O24 N6 1.275(6) .
O24 Tb1 2.366(4) 4_666
N1 C20 1.352(7) .
N1 C21 1.515(8) .
N2 C20 1.345(7) .
N2 C24 1.500(8) .
N3 C46 1.346(8) .
N3 C47 1.490(8) .
N4 C46 1.363(8) .
N4 C50 1.497(8) .
N5 C72 1.350(8) .
N5 C73 1.496(7) .
N6 C72 1.360(8) .
N6 C76 1.509(8) .
C1 C2 1.523(9) .
C2 C3 1.372(9) .
C3 C4 1.390(10) .
C3 H3 0.9300 .
C4 C5 1.524(9) .
C6 C7 1.531(9) .
C7 C8 1.390(9) .
C8 C9 1.398(9) .
C8 H8 0.9300 .
C9 C10 1.536(9) .
C11 C12 1.547(9) .
C12 C13 1.398(10) .
C13 C14 1.400(9) .
C13 H13 0.9300 .
C14 C15 1.520(10) .
S1 C16 1.715(7) .
S1 C19 1.720(5) .
C16 C17 1.387(10) .
C17 C18 1.403(12) .
C18 C19 1.381(11) .
S1' C19 1.687(9) .
S1' C17' 1.703(10) .
C16' C17' 1.39(2) .
C16' C18' 1.40(2) .
C18' C19 1.40(2) .
C19 C20 1.431(8) .
C21 C22 1.506(9) .
C21 C23 1.521(9) .
C21 C24 1.558(9) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C26 1.520(9) .
C24 C25 1.529(9) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.535(10) .
C28 C29 1.389(10) .
C29 C30 1.379(10) .
C29 H29 0.9300 .
C30 C31 1.539(10) .
C32 C33 1.535(9) .
C33 C34 1.407(9) .
C34 C35 1.381(9) .
C34 H34 0.9300 .
C35 C36 1.532(10) .
C37 C38 1.529(9) .
C38 C39 1.397(9) .
C39 C40 1.391(9) .
C39 H39 0.9300 .
C40 C41 1.542(8) .
S2 C45 1.702(6) .
S2 C42 1.709(8) .
C42 C43 1.382(12) .
C43 C44 1.424(15) .
C44 C45 1.396(15) .
S2' C45 1.689(9) .
S2' C43' 1.704(10) .
C42' C43' 1.384(18) .
C42' C44' 1.40(2) .
C44' C45 1.408(19) .
C45 C46 1.420(8) .
C47 C48 1.512(9) .
C47 C49 1.530(9) .
C47 C50 1.558(9) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 C52 1.515(8) .
C50 C51 1.539(9) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 C54 1.538(9) .
C54 C55 1.389(10) .
C55 C56 1.386(9) .
C55 H55 0.9300 .
C56 C57 1.524(10) .
C58 C59 1.517(10) .
C59 C60 1.380(11) .
C60 C61 1.403(10) .
C60 H60 0.9300 .
C61 C62 1.517(11) .
C63 C64 1.529(9) .
C64 C65 1.389(10) .
C65 C66 1.390(9) .
C65 H65 0.9300 .
C66 C67 1.518(9) .
C68 C69 1.350(10) .
C68 H68 0.9300 .
C69 C70 1.385(9) .
C69 H69 0.9300 .
C70 C71 1.443(8) .
C70 H70 0.9300 .
C71 C72 1.417(9) .
C73 C74 1.517(9) .
C73 C75 1.521(8) .
C73 C76 1.559(8) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 C78 1.514(9) .
C76 C77 1.521(9) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O3 Tb1 O1 C2 18.8(7) .
O5 Tb1 O1 C2 -154.6(6) .
O24 Tb1 O1 C2 -74.2(6) 4_465
O4 Tb1 O1 C2 70.4(6) .
O6 Tb1 O1 C2 -146.5(6) .
O7 Tb1 O1 C2 142.6(6) .
O2 Tb1 O1 C2 -4.2(6) .
O1 Tb1 O2 C4 7.2(6) .
O3 Tb1 O2 C4 -157.6(6) .
O5 Tb1 O2 C4 165.3(5) .
O24 Tb1 O2 C4 107.5(6) 4_465
O4 Tb1 O2 C4 -79.8(6) .
O6 Tb1 O2 C4 58.5(6) .
O7 Tb1 O2 C4 -61.2(7) .
O1 Tb1 O3 C7 43.7(7) .
O5 Tb1 O3 C7 -140.0(6) .
O24 Tb1 O3 C7 138.4(6) 4_465
O4 Tb1 O3 C7 -10.4(5) .
O6 Tb1 O3 C7 -159.9(5) .
O7 Tb1 O3 C7 -75.3(6) .
O2 Tb1 O3 C7 66.6(6) .
O1 Tb1 O4 C9 -137.9(5) .
O3 Tb1 O4 C9 10.5(5) .
O5 Tb1 O4 C9 67.8(5) .
O24 Tb1 O4 C9 -52.8(6) 4_465
O6 Tb1 O4 C9 163.1(5) .
O7 Tb1 O4 C9 126.5(5) .
O2 Tb1 O4 C9 -64.8(5) .
O1 Tb1 O5 C12 3.3(7) .
O3 Tb1 O5 C12 -172.3(6) .
O24 Tb1 O5 C12 -80.6(6) 4_465
O4 Tb1 O5 C12 129.7(6) .
O6 Tb1 O5 C12 -5.0(6) .
O7 Tb1 O5 C12 71.2(6) .
O2 Tb1 O5 C12 -135.3(6) .
O1 Tb1 O6 C14 -172.8(6) .
O3 Tb1 O6 C14 22.5(7) .
O5 Tb1 O6 C14 2.7(6) .
O24 Tb1 O6 C14 89.0(6) 4_465
O4 Tb1 O6 C14 -111.8(6) .
O7 Tb1 O6 C14 -75.0(6) .
O2 Tb1 O6 C14 137.4(6) .
O1 Tb1 O7 N1 -51.7(5) .
O3 Tb1 O7 N1 94.2(5) .
O5 Tb1 O7 N1 157.9(6) .
O24 Tb1 O7 N1 -151.8(5) 4_465
O4 Tb1 O7 N1 28.9(5) .
O6 Tb1 O7 N1 -125.9(6) .
O2 Tb1 O7 N1 10.3(7) .
O10 Tb2 O8 N2 81.9(5) .
O13 Tb2 O8 N2 -131.1(5) .
O11 Tb2 O8 N2 -59.1(5) .
O14 Tb2 O8 N2 151.5(5) .
O9 Tb2 O8 N2 14.3(5) .
O12 Tb2 O8 N2 -3.4(7) .
O15 Tb2 O8 N2 -174.7(4) .
O10 Tb2 O9 C28 10.7(5) .
O13 Tb2 O9 C28 168.8(5) .
O11 Tb2 O9 C28 -143.3(6) .
O14 Tb2 O9 C28 70.0(6) .
O12 Tb2 O9 C28 -68.2(6) .
O15 Tb2 O9 C28 -46.6(7) .
O8 Tb2 O9 C28 120.6(6) .
O13 Tb2 O10 C30 -158.3(5) .
O11 Tb2 O10 C30 30.6(7) .
O14 Tb2 O10 C30 -142.3(6) .
O9 Tb2 O10 C30 -9.2(5) .
O12 Tb2 O10 C30 72.3(6) .
O15 Tb2 O10 C30 146.0(6) .
O8 Tb2 O10 C30 -77.4(6) .
O10 Tb2 O11 C33 34.1(7) .
O13 Tb2 O11 C33 -141.0(6) .
O14 Tb2 O11 C33 -157.8(5) .
O9 Tb2 O11 C33 73.6(6) .
O12 Tb2 O11 C33 -8.4(5) .
O15 Tb2 O11 C33 -75.3(6) .
O8 Tb2 O11 C33 146.4(6) .
O10 Tb2 O12 C35 -142.5(6) .
O13 Tb2 O12 C35 66.4(6) .
O11 Tb2 O12 C35 10.1(6) .
O14 Tb2 O12 C35 165.0(5) .
O9 Tb2 O12 C35 -67.3(6) .
O15 Tb2 O12 C35 123.7(6) .
O8 Tb2 O12 C35 -49.9(7) .
O10 Tb2 O13 C38 20.2(7) .
O11 Tb2 O13 C38 -166.0(6) .
O14 Tb2 O13 C38 3.9(5) .
O9 Tb2 O13 C38 -117.6(5) .
O12 Tb2 O13 C38 137.9(5) .
O15 Tb2 O13 C38 80.0(5) .
O8 Tb2 O13 C38 -69.4(5) .
O10 Tb2 O14 C40 -172.5(6) .
O13 Tb2 O14 C40 -1.3(5) .
O11 Tb2 O14 C40 15.5(7) .
O9 Tb2 O14 C40 129.6(5) .
O12 Tb2 O14 C40 -120.1(5) .
O15 Tb2 O14 C40 -78.4(5) .
O8 Tb2 O14 C40 77.3(5) .
O10 Tb2 O15 N3 -56.8(5) .
O13 Tb2 O15 N3 150.5(5) .
O11 Tb2 O15 N3 84.7(5) .
O14 Tb2 O15 N3 -132.4(5) .
O9 Tb2 O15 N3 -3.2(7) .
O12 Tb2 O15 N3 18.8(5) .
O8 Tb2 O15 N3 -165.6(4) .
O18 Tb3 O16 N4 90.1(5) .
O20 Tb3 O16 N4 -51.3(5) .
O22 Tb3 O16 N4 154.6(5) .
O21 Tb3 O16 N4 -127.7(5) .
O17 Tb3 O16 N4 25.4(5) .
O19 Tb3 O16 N4 1.0(7) .
O23 Tb3 O16 N4 -159.5(5) .
O18 Tb3 O17 C54 10.3(5) .
O20 Tb3 O17 C54 -139.0(6) .
O22 Tb3 O17 C54 68.6(6) .
O21 Tb3 O17 C54 165.2(5) .
O19 Tb3 O17 C54 -65.2(6) .
O23 Tb3 O17 C54 -45.8(7) .
O16 Tb3 O17 C54 127.0(6) .
O20 Tb3 O18 C56 36.9(6) .
O22 Tb3 O18 C56 -139.9(6) .
O21 Tb3 O18 C56 -160.3(5) .
O17 Tb3 O18 C56 -10.6(5) .
O19 Tb3 O18 C56 72.7(6) .
O23 Tb3 O18 C56 145.9(6) .
O16 Tb3 O18 C56 -75.8(6) .
O18 Tb3 O19 C59 -146.7(7) .
O20 Tb3 O19 C59 8.7(6) .
O22 Tb3 O19 C59 168.1(6) .
O21 Tb3 O19 C59 68.0(7) .
O17 Tb3 O19 C59 -71.4(7) .
O23 Tb3 O19 C59 118.2(7) .
O16 Tb3 O19 C59 -47.6(8) .
O18 Tb3 O20 C61 26.7(8) .
O22 Tb3 O20 C61 -159.1(6) .
O21 Tb3 O20 C61 -143.1(7) .
O17 Tb3 O20 C61 73.0(7) .
O19 Tb3 O20 C61 -9.3(7) .
O23 Tb3 O20 C61 -77.5(7) .
O16 Tb3 O20 C61 146.1(7) .
O18 Tb3 O21 C64 24.3(7) .
O20 Tb3 O21 C64 -167.6(6) .
O22 Tb3 O21 C64 3.9(5) .
O17 Tb3 O21 C64 -111.7(5) .
O19 Tb3 O21 C64 135.5(5) .
O23 Tb3 O21 C64 83.6(6) .
O16 Tb3 O21 C64 -73.0(5) .
O18 Tb3 O22 C66 -169.1(6) .
O20 Tb3 O22 C66 15.0(7) .
O21 Tb3 O22 C66 -1.4(5) .
O17 Tb3 O22 C66 132.6(5) .
O19 Tb3 O22 C66 -124.0(5) .
O23 Tb3 O22 C66 -74.4(6) .
O16 Tb3 O22 C66 73.8(6) .
O18 Tb3 O23 N5 -53.3(5) .
O20 Tb3 O23 N5 85.7(5) .
O22 Tb3 O23 N5 -125.9(5) .
O21 Tb3 O23 N5 156.8(5) .
O17 Tb3 O23 N5 -0.9(7) .
O19 Tb3 O23 N5 18.9(5) .
O16 Tb3 O23 N5 -171.1(5) .
Tb1 O7 N1 C20 -90.2(7) .
Tb1 O7 N1 C21 100.0(6) .
Tb2 O8 N2 C20 -80.5(7) .
Tb2 O8 N2 C24 109.6(5) .
Tb2 O15 N3 C46 -85.9(7) .
Tb2 O15 N3 C47 105.1(6) .
Tb3 O16 N4 C46 -88.7(7) .
Tb3 O16 N4 C50 101.0(6) .
Tb3 O23 N5 C72 -84.0(7) .
Tb3 O23 N5 C73 111.6(6) .
Tb1 O24 N6 C72 -161.6(12) 4_666
Tb1 O24 N6 C76 28.2(18) 4_666
Tb1 O1 C2 C3 2.8(11) .
Tb1 O1 C2 C1 -179.5(4) .
F3 C1 C2 O1 -177.3(6) .
F1 C1 C2 O1 62.3(8) .
F2 C1 C2 O1 -55.6(8) .
F3 C1 C2 C3 0.6(10) .
F1 C1 C2 C3 -119.7(7) .
F2 C1 C2 C3 122.3(7) .
O1 C2 C3 C4 -1.2(12) .
C1 C2 C3 C4 -178.7(7) .
Tb1 O2 C4 C3 -9.2(11) .
Tb1 O2 C4 C5 170.0(5) .
C2 C3 C4 O2 4.4(12) .
C2 C3 C4 C5 -174.7(7) .
O2 C4 C5 F5 42.4(10) .
C3 C4 C5 F5 -138.3(8) .
O2 C4 C5 F6 -79.2(9) .
C3 C4 C5 F6 100.0(9) .
O2 C4 C5 F4 162.0(7) .
C3 C4 C5 F4 -18.7(11) .
Tb1 O3 C7 C8 8.1(10) .
Tb1 O3 C7 C6 -172.6(4) .
F8 C6 C7 O3 -170.0(6) .
F9 C6 C7 O3 -47.1(9) .
F7 C6 C7 O3 70.0(7) .
F8 C6 C7 C8 9.4(9) .
F9 C6 C7 C8 132.3(7) .
F7 C6 C7 C8 -110.5(7) .
O3 C7 C8 C9 0.7(10) .
C6 C7 C8 C9 -178.6(6) .
Tb1 O4 C9 C8 -8.3(9) .
Tb1 O4 C9 C10 170.8(4) .
C7 C8 C9 O4 -0.4(10) .
C7 C8 C9 C10 -179.5(6) .
O4 C9 C10 F11 151.5(6) .
C8 C9 C10 F11 -29.3(8) .
O4 C9 C10 F12 30.9(8) .
C8 C9 C10 F12 -149.9(6) .
O4 C9 C10 F10 -89.1(7) .
C8 C9 C10 F10 90.1(7) .
Tb1 O5 C12 C13 6.4(11) .
Tb1 O5 C12 C11 -173.9(4) .
F13 C11 C12 O5 -165.5(6) .
F14 C11 C12 O5 72.4(8) .
F15 C11 C12 O5 -43.9(8) .
F13 C11 C12 C13 14.2(10) .
F14 C11 C12 C13 -107.8(7) .
F15 C11 C12 C13 135.8(7) .
O5 C12 C13 C14 -2.9(12) .
C11 C12 C13 C14 177.4(7) .
Tb1 O6 C14 C13 -1.8(11) .
Tb1 O6 C14 C15 177.7(5) .
C12 C13 C14 O6 0.8(12) .
C12 C13 C14 C15 -178.7(7) .
O6 C14 C15 F16 -39.6(11) .
C13 C14 C15 F16 139.9(9) .
O6 C14 C15 F17 -164.4(7) .
C13 C14 C15 F17 15.1(12) .
O6 C14 C15 F18 77.5(9) .
C13 C14 C15 F18 -103.0(9) .
C19 S1 C16 C17 -1.3(7) .
S1 C16 C17 C18 3.8(13) .
C16 C17 C18 C19 -5.2(18) .
C18' C16' C17' S1' 2(7) .
C19 S1' C17' C16' 3(5) .
C17' C16' C18' C19 -7(8) .
C17 C18 C19 C18' 0(4) .
C17 C18 C19 C20 -177.2(9) .
C17 C18 C19 S1' -124(28) .
C17 C18 C19 S1 4.2(17) .
C16' C18' C19 C18 7(8) .
C16' C18' C19 C20 -176(4) .
C16' C18' C19 S1' 10(8) .
C16' C18' C19 S1 -60(33) .
C17' S1' C19 C18 50(27) .
C17' S1' C19 C18' -7(5) .
C17' S1' C19 C20 179(2) .
C17' S1' C19 S1 -3(3) .
C16 S1 C19 C18 -1.6(10) .
C16 S1 C19 C18' 113(38) .
C16 S1 C19 C20 179.8(5) .
C16 S1 C19 S1' 1.1(13) .
O8 N2 C20 N1 177.2(5) .
C24 N2 C20 N1 -12.2(7) .
O8 N2 C20 C19 -3.5(9) .
C24 N2 C20 C19 167.1(5) .
O7 N1 C20 N2 -178.7(5) .
C21 N1 C20 N2 -8.0(6) .
O7 N1 C20 C19 2.0(9) .
C21 N1 C20 C19 172.7(5) .
C18 C19 C20 N2 -17.6(13) .
C18' C19 C20 N2 165(4) .
S1' C19 C20 N2 -20.8(16) .
S1 C19 C20 N2 160.8(5) .
C18 C19 C20 N1 161.5(11) .
C18' C19 C20 N1 -15(5) .
S1' C19 C20 N1 158.4(14) .
S1 C19 C20 N1 -20.1(9) .
O7 N1 C21 C22 -45.1(8) .
C20 N1 C21 C22 144.0(6) .
O7 N1 C21 C23 75.2(7) .
C20 N1 C21 C23 -95.7(6) .
O7 N1 C21 C24 -166.1(5) .
C20 N1 C21 C24 23.0(6) .
O8 N2 C24 C26 -42.6(7) .
C20 N2 C24 C26 146.4(6) .
O8 N2 C24 C25 78.1(7) .
C20 N2 C24 C25 -92.9(6) .
O8 N2 C24 C21 -163.4(5) .
C20 N2 C24 C21 25.7(6) .
C22 C21 C24 N2 -143.3(5) .
N1 C21 C24 N2 -26.2(5) .
C23 C21 C24 N2 87.0(6) .
C22 C21 C24 C26 99.0(7) .
N1 C21 C24 C26 -143.9(5) .
C23 C21 C24 C26 -30.7(8) .
C22 C21 C24 C25 -31.2(8) .
N1 C21 C24 C25 85.9(6) .
C23 C21 C24 C25 -160.9(6) .
Tb2 O9 C28 C29 -8.9(10) .
Tb2 O9 C28 C27 170.1(4) .
F20 C27 C28 O9 72.3(8) .
F19 C27 C28 O9 -45.9(9) .
F21 C27 C28 O9 -168.0(6) .
F20 C27 C28 C29 -108.5(8) .
F19 C27 C28 C29 133.3(7) .
F21 C27 C28 C29 11.2(10) .
O9 C28 C29 C30 -0.7(11) .
C27 C28 C29 C30 -179.7(6) .
Tb2 O10 C30 C29 5.6(10) .
Tb2 O10 C30 C31 -172.4(4) .
C28 C29 C30 O10 2.5(11) .
C28 C29 C30 C31 -179.5(6) .
O10 C30 C31 F24 -37.8(9) .
C29 C30 C31 F24 143.9(7) .
O10 C30 C31 F22 -159.3(6) .
C29 C30 C31 F22 22.4(10) .
O10 C30 C31 F23 81.3(8) .
C29 C30 C31 F23 -96.9(7) .
Tb2 O11 C33 C34 5.5(10) .
Tb2 O11 C33 C32 -175.2(4) .
F26 C32 C33 O11 -47.1(8) .
F25 C32 C33 O11 72.8(7) .
F27 C32 C33 O11 -167.7(6) .
F26 C32 C33 C34 132.3(7) .
F25 C32 C33 C34 -107.8(7) .
F27 C32 C33 C34 11.7(9) .
O11 C33 C34 C35 1.5(11) .
C32 C33 C34 C35 -177.8(6) .
Tb2 O12 C35 C34 -8.9(11) .
Tb2 O12 C35 C36 171.6(4) .
C33 C34 C35 O12 0.2(11) .
C33 C34 C35 C36 179.8(6) .
O12 C35 C36 F29 -165.9(6) .
C34 C35 C36 F29 14.5(9) .
O12 C35 C36 F28 -44.3(8) .
C34 C35 C36 F28 136.2(6) .
O12 C35 C36 F30 73.3(7) .
C34 C35 C36 F30 -106.3(7) .
Tb2 O13 C38 C39 -5.2(10) .
Tb2 O13 C38 C37 175.2(4) .
F31 C37 C38 O13 63.5(8) .
F33 C37 C38 O13 -54.5(9) .
F32 C37 C38 O13 -176.0(6) .
F31 C37 C38 C39 -116.1(8) .
F33 C37 C38 C39 125.9(7) .
F32 C37 C38 C39 4.4(9) .
O13 C38 C39 C40 2.0(11) .
C37 C38 C39 C40 -178.4(6) .
Tb2 O14 C40 C39 -0.2(10) .
Tb2 O14 C40 C41 -177.8(4) .
C38 C39 C40 O14 0.7(11) .
C38 C39 C40 C41 178.1(6) .
O14 C40 C41 F35 76.6(7) .
C39 C40 C41 F35 -101.2(7) .
O14 C40 C41 F36 -42.6(8) .
C39 C40 C41 F36 139.6(6) .
O14 C40 C41 F34 -162.3(6) .
C39 C40 C41 F34 19.9(9) .
C45 S2 C42 C43 0.4(9) .
S2 C42 C43 C44 -0.2(18) .
C42 C43 C44 C45 0(3) .
C44' C42' C43' S2' 0(4) .
C45 S2' C43' C42' 1(3) .
C43' C42' C44' C45 -2(6) .
C43 C44 C45 C44' 0(4) .
C43 C44 C45 C46 179.9(12) .
C43 C44 C45 S2' 33(100) .
C43 C44 C45 S2 0(3) .
C42' C44' C45 C44 4(6) .
C42' C44' C45 C46 -176(3) .
C42' C44' C45 S2' 3(6) .
C42' C44' C45 S2 6(100) .
C43' S2' C45 C44 -150(100) .
C43' S2' C45 C44' -2(3) .
C43' S2' C45 C46 176.8(12) .
C43' S2' C45 S2 -2.5(17) .
C42 S2 C45 C44 -0.4(15) .
C42 S2 C45 C44' -178(100) .
C42 S2 C45 C46 -180.0(6) .
C42 S2 C45 S2' -0.7(11) .
O15 N3 C46 N4 178.9(5) .
C47 N3 C46 N4 -11.3(6) .
O15 N3 C46 C45 -0.7(9) .
C47 N3 C46 C45 169.1(5) .
O16 N4 C46 N3 177.6(5) .
C50 N4 C46 N3 -11.3(6) .
O16 N4 C46 C45 -2.8(9) .
C50 N4 C46 C45 168.3(5) .
C44 C45 C46 N3 -13.9(18) .
C44' C45 C46 N3 166(3) .
S2' C45 C46 N3 -13.6(14) .
S2 C45 C46 N3 165.6(5) .
C44 C45 C46 N4 166.6(17) .
C44' C45 C46 N4 -14(3) .
S2' C45 C46 N4 166.9(12) .
S2 C45 C46 N4 -13.9(9) .
O15 N3 C47 C48 -40.0(8) .
C46 N3 C47 C48 150.0(6) .
O15 N3 C47 C49 80.8(6) .
C46 N3 C47 C49 -89.2(6) .
O15 N3 C47 C50 -162.8(5) .
C46 N3 C47 C50 27.2(6) .
O16 N4 C50 C52 -39.0(8) .
C46 N4 C50 C52 149.7(6) .
O16 N4 C50 C51 81.5(7) .
C46 N4 C50 C51 -89.8(6) .
O16 N4 C50 C47 -161.7(5) .
C46 N4 C50 C47 27.0(6) .
N3 C47 C50 N4 -29.3(5) .
C48 C47 C50 N4 -148.9(5) .
C49 C47 C50 N4 82.9(6) .
N3 C47 C50 C52 -148.9(5) .
C48 C47 C50 C52 91.6(7) .
C49 C47 C50 C52 -36.6(8) .
N3 C47 C50 C51 82.9(6) .
C48 C47 C50 C51 -36.7(8) .
C49 C47 C50 C51 -164.8(6) .
Tb3 O17 C54 C55 -7.6(10) .
Tb3 O17 C54 C53 172.4(4) .
F37 C53 C54 O17 60.3(9) .
F38 C53 C54 O17 -176.5(7) .
F39 C53 C54 O17 -57.7(8) .
F37 C53 C54 C55 -119.7(7) .
F38 C53 C54 C55 3.6(10) .
F39 C53 C54 C55 122.3(7) .
O17 C54 C55 C56 -1.2(11) .
C53 C54 C55 C56 178.7(6) .
Tb3 O18 C56 C55 8.0(10) .
Tb3 O18 C56 C57 -173.0(4) .
C54 C55 C56 O18 1.2(11) .
C54 C55 C56 C57 -177.7(6) .
O18 C56 C57 F42 53.1(8) .
C55 C56 C57 F42 -127.8(7) .
O18 C56 C57 F41 173.8(6) .
C55 C56 C57 F41 -7.1(10) .
O18 C56 C57 F40 -65.7(8) .
C55 C56 C57 F40 113.4(7) .
Tb3 O19 C59 C60 -6.7(12) .
Tb3 O19 C59 C58 172.8(5) .
F45 C58 C59 O19 -175.5(8) .
F43 C58 C59 O19 -52.2(9) .
F44 C58 C59 O19 65.2(9) .
F45 C58 C59 C60 4.0(11) .
F43 C58 C59 C60 127.4(8) .
F44 C58 C59 C60 -115.3(8) .
O19 C59 C60 C61 -0.6(13) .
C58 C59 C60 C61 179.9(7) .
Tb3 O20 C61 C60 7.5(13) .
Tb3 O20 C61 C62 -171.4(5) .
C59 C60 C61 O20 0.4(13) .
C59 C60 C61 C62 179.2(8) .
O20 C61 C62 F46 76.5(10) .
C60 C61 C62 F46 -102.5(8) .
O20 C61 C62 F47 -162.7(8) .
C60 C61 C62 F47 18.3(12) .
O20 C61 C62 F48 -42.8(10) .
C60 C61 C62 F48 138.2(7) .
Tb3 O21 C64 C65 -5.3(11) .
Tb3 O21 C64 C63 173.2(4) .
F49 C63 C64 O21 60.9(8) .
F50 C63 C64 O21 -179.4(6) .
F51 C63 C64 O21 -58.4(8) .
F49 C63 C64 C65 -120.4(8) .
F50 C63 C64 C65 -0.7(10) .
F51 C63 C64 C65 120.3(8) .
O21 C64 C65 C66 2.4(12) .
C63 C64 C65 C66 -176.1(6) .
Tb3 O22 C66 C65 0.0(10) .
Tb3 O22 C66 C67 177.8(4) .
C64 C65 C66 O22 0.4(11) .
C64 C65 C66 C67 -177.4(7) .
O22 C66 C67 F53 171.8(7) .
C65 C66 C67 F53 -10.1(11) .
O22 C66 C67 F54 47.6(9) .
C65 C66 C67 F54 -134.3(8) .
O22 C66 C67 F52 -67.7(9) .
C65 C66 C67 F52 110.4(8) .
C71 S3 C68 C69 -0.4(6) .
S3 C68 C69 C70 1.1(9) .
C68 C69 C70 C71 -1.2(9) .
C69 C70 C71 C72 -178.1(6) .
C69 C70 C71 S3 0.9(7) .
C68 S3 C71 C72 178.8(6) .
C68 S3 C71 C70 -0.3(5) .
O23 N5 C72 N6 179.7(5) .
C73 N5 C72 N6 -14.7(7) .
O23 N5 C72 C71 -3.6(10) .
C73 N5 C72 C71 162.0(6) .
O24 N6 C72 N5 -177.7(5) .
C76 N6 C72 N5 -6.6(7) .
O24 N6 C72 C71 5.6(10) .
C76 N6 C72 C71 176.7(6) .
C70 C71 C72 N5 -16.6(10) .
S3 C71 C72 N5 164.5(5) .
C70 C71 C72 N6 159.5(6) .
S3 C71 C72 N6 -19.4(9) .
O23 N5 C73 C74 75.4(6) .
C72 N5 C73 C74 -90.8(6) .
O23 N5 C73 C75 -45.2(7) .
C72 N5 C73 C75 148.7(5) .
O23 N5 C73 C76 -165.5(5) .
C72 N5 C73 C76 28.3(6) .
O24 N6 C76 C78 -45.7(8) .
C72 N6 C76 C78 143.3(6) .
O24 N6 C76 C77 75.5(7) .
C72 N6 C76 C77 -95.6(6) .
O24 N6 C76 C73 -165.8(5) .
C72 N6 C76 C73 23.1(6) .
N5 C73 C76 N6 -27.9(5) .
C74 C73 C76 N6 84.6(6) .
C75 C73 C76 N6 -145.7(5) .
N5 C73 C76 C78 -145.3(5) .
C74 C73 C76 C78 -32.8(8) .
C75 C73 C76 C78 96.9(7) .
N5 C73 C76 C77 84.0(6) .
C74 C73 C76 C77 -163.5(6) .
C75 C73 C76 C77 -33.8(7) .
