#------------------------------------------------------------------------------
#$Date: 2022-01-28 11:18:51 +0200 (Fri, 28 Jan 2022) $
#$Revision: 272319 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/08/4350815.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_4350815
loop_
_publ_author_name
'Teotonio, Ercules E.S.'
'Silva, Francisco A.'
'Pereira, Dariston K.S.'
'Santo, Lidiaine M.'
'Brito, Hermi F.'
'Faustino, Wagner M.'
'Felinto, Maria Cláudia F.C.'
'Santos, Regina Helena'
'Moreno-Fuquen, Rodolfo'
'Kennedy, Alan R.'
'Gilmore, Denise'
_publ_section_title
;
 Luminescence enhancement of the Tb(III) ion with the
 thenoyltrifluoroacetonate ligand acting as an efficient sensitizer
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry Communications'
_journal_page_first              1391
_journal_page_last               1395
_journal_paper_doi               10.1016/j.inoche.2010.07.043
_journal_volume                  13
_journal_year                    2010
_chemical_formula_moiety         'C52 H38 F6 N O9 P2 S2 Tb'
_chemical_formula_sum            'C52 H38 F6 N O9 P2 S2 Tb'
_chemical_formula_weight         1219.81
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_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                102.481(5)
_cell_angle_beta                 102.285(6)
_cell_angle_gamma                117.618(6)
_cell_formula_units_Z            1
_cell_length_a                   10.9224(7)
_cell_length_b                   11.6539(7)
_cell_length_c                   12.4000(8)
_cell_measurement_reflns_used    6244
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.69
_cell_measurement_theta_min      2.74
_cell_volume                     1273.00(19)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELX
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.1147
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12073
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.75
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted 
crystal model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut chunk'
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.977
_refine_diff_density_min         -1.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.027(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         9580
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0256P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                7844
_reflns_number_total             9580
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            Inorg-Chem-Commun-2010-13-1391.CIF
_cod_data_source_block           I
_cod_database_code               4350815
loop_
_symmetry_equiv_pos_as_xyz
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.82732(2) 0.536692(19) 0.473960(19) 0.01950(8) Uani 1 1 d . . .
P1 P 0.81805(18) 0.76631(16) 0.30712(15) 0.0230(4) Uani 1 1 d . . .
P2 P 0.69964(17) 0.30269(15) 0.64468(14) 0.0216(4) Uani 1 1 d . . .
F1 F 0.7192(4) 0.1047(4) 0.1646(3) 0.0467(11) Uani 1 1 d . . .
F2 F 0.5595(4) 0.0953(4) 0.0237(3) 0.0626(14) Uani 1 1 d . . .
F3 F 0.7864(4) 0.2629(4) 0.0893(3) 0.0473(11) Uani 1 1 d . . .
F4 F 1.2525(4) 0.8240(4) 0.8604(3) 0.0466(11) Uani 1 1 d . . .
F5 F 1.2306(4) 0.9989(4) 0.9109(3) 0.0515(12) Uani 1 1 d . . .
F6 F 1.2988(4) 0.9627(4) 0.7656(3) 0.0448(11) Uani 1 1 d . . .
O1 O 0.8150(5) 0.6680(4) 0.3699(4) 0.0255(10) Uani 1 1 d . . .
O2 O 0.7543(5) 0.4032(4) 0.5849(4) 0.0253(11) Uani 1 1 d . . .
O3 O 0.5678(4) 0.4057(4) 0.3739(3) 0.0195(9) Uani 1 1 d . . .
O4 O 0.7668(4) 0.3528(4) 0.3060(3) 0.0241(10) Uani 1 1 d U . .
O5 O 0.7428(4) 0.6542(4) 0.5839(3) 0.0256(10) Uani 1 1 d . . .
O6 O 1.0321(4) 0.7228(4) 0.6382(3) 0.0266(10) Uani 1 1 d U . .
O7 O 1.0418(4) 0.6104(4) 0.4116(4) 0.0292(10) Uani 1 1 d . . .
O8 O 1.0184(4) 0.4805(4) 0.5185(4) 0.0315(11) Uani 1 1 d . . .
O9 O 1.2047(5) 0.5541(5) 0.4585(4) 0.0485(14) Uani 1 1 d . . .
N1 N 1.0907(6) 0.5479(5) 0.4619(5) 0.0304(14) Uani 1 1 d . . .
C1 C 0.6334(7) 0.7198(6) 0.2311(6) 0.0227(14) Uani 1 1 d . . .
C2 C 0.5241(7) 0.6518(6) 0.2747(6) 0.0343(17) Uani 1 1 d . . .
H2 H 0.5484 0.6298 0.3424 0.041 Uiso 1 1 calc R . .
C3 C 0.3811(7) 0.6159(6) 0.2208(6) 0.0357(17) Uani 1 1 d . . .
H3 H 0.3062 0.5671 0.2497 0.043 Uiso 1 1 calc R . .
C4 C 0.3474(8) 0.6512(7) 0.1252(6) 0.0396(19) Uani 1 1 d . . .
H4 H 0.2489 0.6271 0.0880 0.047 Uiso 1 1 calc R . .
C5 C 0.4554(8) 0.7212(7) 0.0824(7) 0.0390(19) Uani 1 1 d . . .
H5 H 0.4311 0.7460 0.0164 0.047 Uiso 1 1 calc R . .
C6 C 0.5967(9) 0.7552(9) 0.1343(6) 0.0334(19) Uani 1 1 d . . .
H6 H 0.6706 0.8033 0.1043 0.040 Uiso 1 1 calc R . .
C7 C 0.9199(7) 0.9421(6) 0.4066(5) 0.0282(16) Uani 1 1 d . . .
C8 C 0.8668(8) 1.0283(7) 0.4022(6) 0.0382(18) Uani 1 1 d . . .
H8 H 0.7701 0.9924 0.3488 0.046 Uiso 1 1 calc R . .
C9 C 0.9547(8) 1.1680(7) 0.4761(7) 0.047(2) Uani 1 1 d . . .
H9 H 0.9178 1.2273 0.4738 0.057 Uiso 1 1 calc R . .
C10 C 1.0968(9) 1.2202(8) 0.5530(7) 0.054(2) Uani 1 1 d . . .
H10 H 1.1578 1.3159 0.6019 0.064 Uiso 1 1 calc R . .
C11 C 1.1491(9) 1.1348(9) 0.5587(7) 0.057(2) Uani 1 1 d . . .
H11 H 1.2454 1.1704 0.6127 0.068 Uiso 1 1 calc R . .
C12 C 1.0609(9) 0.9961(8) 0.4854(8) 0.047(2) Uani 1 1 d . . .
H12 H 1.0978 0.9369 0.4891 0.056 Uiso 1 1 calc R . .
C13 C 0.9032(7) 0.7536(6) 0.2011(5) 0.0266(15) Uani 1 1 d . . .
C14 C 0.9853(7) 0.8688(7) 0.1701(6) 0.0327(16) Uani 1 1 d . . .
H14 H 0.9966 0.9555 0.2062 0.039 Uiso 1 1 calc R . .
C15 C 1.0489(8) 0.8543(8) 0.0874(6) 0.046(2) Uani 1 1 d . . .
H15 H 1.1018 0.9306 0.0649 0.056 Uiso 1 1 calc R . .
C16 C 1.0360(9) 0.7288(9) 0.0367(8) 0.040(2) Uani 1 1 d . . .
H16 H 1.0818 0.7206 -0.0191 0.048 Uiso 1 1 calc R . .
C17 C 0.9567(8) 0.6152(7) 0.0668(6) 0.0369(18) Uani 1 1 d . . .
H17 H 0.9471 0.5291 0.0314 0.044 Uiso 1 1 calc R . .
C18 C 0.8911(7) 0.6301(7) 0.1505(6) 0.0321(17) Uani 1 1 d . . .
H18 H 0.8376 0.5534 0.1724 0.038 Uiso 1 1 calc R . .
C19 C 0.8501(7) 0.2943(6) 0.7263(5) 0.0251(15) Uani 1 1 d . . .
C20 C 0.9913(7) 0.4145(7) 0.7693(6) 0.0340(17) Uani 1 1 d . . .
H20 H 1.0044 0.4965 0.7570 0.041 Uiso 1 1 calc R . .
C21 C 1.1115(8) 0.4125(9) 0.8298(7) 0.046(2) Uani 1 1 d . . .
H21 H 1.2078 0.4941 0.8595 0.056 Uiso 1 1 calc R . .
C22 C 1.0944(10) 0.2965(10) 0.8473(8) 0.055(3) Uani 1 1 d . . .
H22 H 1.1781 0.2975 0.8906 0.066 Uiso 1 1 calc R . .
C23 C 0.9570(9) 0.1777(10) 0.8031(8) 0.070(3) Uani 1 1 d . . .
H23 H 0.9462 0.0957 0.8140 0.084 Uiso 1 1 calc R . .
C24 C 0.8337(8) 0.1753(7) 0.7426(6) 0.0413(19) Uani 1 1 d . . .
H24 H 0.7383 0.0924 0.7124 0.050 Uiso 1 1 calc R . .
C25 C 0.5562(6) 0.1336(6) 0.5402(5) 0.0244(15) Uani 1 1 d . . .
C26 C 0.5437(8) 0.0997(7) 0.4247(7) 0.037(2) Uani 1 1 d . . .
H26 H 0.6127 0.1652 0.4004 0.044 Uiso 1 1 calc R . .
C27 C 0.4309(8) -0.0298(7) 0.3424(6) 0.046(2) Uani 1 1 d . . .
H27 H 0.4231 -0.0527 0.2619 0.055 Uiso 1 1 calc R . .
C28 C 0.3304(7) -0.1254(7) 0.3756(6) 0.043(2) Uani 1 1 d . . .
H28 H 0.2533 -0.2142 0.3186 0.051 Uiso 1 1 calc R . .
C29 C 0.3418(7) -0.0922(7) 0.4908(7) 0.0403(18) Uani 1 1 d . . .
H29 H 0.2721 -0.1573 0.5148 0.048 Uiso 1 1 calc R . .
C30 C 0.4548(6) 0.0365(6) 0.5725(6) 0.0289(16) Uani 1 1 d . . .
H30 H 0.4630 0.0587 0.6531 0.035 Uiso 1 1 calc R . .
C31 C 0.6244(6) 0.3555(6) 0.7470(5) 0.0214(14) Uani 1 1 d . . .
C32 C 0.6186(8) 0.3171(8) 0.8439(6) 0.040(2) Uani 1 1 d . . .
H32 H 0.6572 0.2617 0.8594 0.048 Uiso 1 1 calc R . .
C33 C 0.5577(9) 0.3577(8) 0.9191(7) 0.045(2) Uani 1 1 d . . .
H33 H 0.5548 0.3310 0.9861 0.054 Uiso 1 1 calc R . .
C34 C 0.5018(8) 0.4364(7) 0.8962(7) 0.047(2) Uani 1 1 d . . .
H34 H 0.4608 0.4655 0.9483 0.057 Uiso 1 1 calc R . .
C35 C 0.5039(8) 0.4741(7) 0.7990(7) 0.046(2) Uani 1 1 d . . .
H35 H 0.4637 0.5284 0.7836 0.055 Uiso 1 1 calc R . .
C36 C 0.5649(7) 0.4327(6) 0.7228(6) 0.0349(18) Uani 1 1 d . . .
H36 H 0.5655 0.4575 0.6547 0.042 Uiso 1 1 calc R . .
C42 C 0.5145(8) 0.2487(6) 0.1896(6) 0.0206(14) Uani 1 1 d U . .
H42 H 0.4393 0.1834 0.1150 0.025 Uiso 1 1 calc R . .
C43 C 0.6524(8) 0.2704(8) 0.2109(7) 0.0220(18) Uani 1 1 d U . .
C44 C 0.6787(7) 0.1820(7) 0.1229(6) 0.0331(18) Uani 1 1 d U . .
C49 C 0.7895(7) 0.7443(6) 0.6852(5) 0.0242(14) Uani 1 1 d U B .
C50 C 0.9403(7) 0.8235(7) 0.7620(6) 0.0246(15) Uani 1 1 d U . .
H50 H 0.9685 0.8884 0.8377 0.030 Uiso 1 1 calc R . .
C51 C 1.0456(8) 0.8090(7) 0.7300(7) 0.0168(17) Uani 1 1 d U . .
C52 C 1.2050(7) 0.8997(7) 0.8165(6) 0.0291(16) Uani 1 1 d U . .
S1 S 0.2709(2) 0.3377(3) 0.3507(2) 0.0388(6) Uani 0.85 1 d PU A 1
S2 S 0.5142(3) 0.6979(4) 0.6152(2) 0.0443(7) Uani 0.80 1 d PU B 1
C37 C 0.1001(7) 0.2775(7) 0.2530(6) 0.0362(18) Uani 1 1 d DU . .
H37 H 0.0254 0.2838 0.2765 0.043 Uiso 1 1 calc R A 1
C38 C 0.0807(10) 0.2207(9) 0.1402(8) 0.036(2) Uani 1 1 d DU A .
H38 H -0.0078 0.1840 0.0752 0.043 Uiso 1 1 calc R C 1
C39 C 0.2111(10) 0.2216(10) 0.1280(9) 0.022(2) Uani 0.85 1 d PU A 1
H39 H 0.2189 0.1848 0.0553 0.027 Uiso 0.85 1 calc PR A 1
C40 C 0.3231(6) 0.2847(6) 0.2397(5) 0.0228(14) Uani 1 1 d DU . .
C41 C 0.4768(6) 0.3182(6) 0.2724(5) 0.0202(13) Uani 1 1 d U A .
C45 C 0.4608(8) 0.7651(7) 0.7148(6) 0.0355(18) Uani 1 1 d DU . .
H45 H 0.3636 0.7484 0.6939 0.043 Uiso 1 1 calc R B 1
C46 C 0.5608(9) 0.8439(9) 0.8256(8) 0.034(2) Uani 1 1 d DU B .
H46 H 0.5424 0.8848 0.8902 0.041 Uiso 1 1 calc R D 1
C47 C 0.7000(11) 0.8566(11) 0.8316(9) 0.025(2) Uani 0.80 1 d PU B 1
H47 H 0.7884 0.9117 0.8998 0.030 Uiso 0.80 1 calc PR B 1
C48 C 0.6864(7) 0.7754(6) 0.7212(5) 0.0247(14) Uani 1 1 d DU . .
S1A S 0.2136(16) 0.2232(18) 0.0915(10) 0.019(4) Uiso 0.15 1 d PD A 2
C39A C 0.247(3) 0.315(6) 0.3113(17) 0.019 Uiso 0.15 1 d PD A 2
H39A H 0.2938 0.3582 0.3950 0.022 Uiso 0.15 1 calc PR A 2
S2A S 0.7251(11) 0.8661(12) 0.8681(8) 0.014(3) Uiso 0.20 1 d PD B 2
C47A C 0.534(2) 0.714(4) 0.6552(19) 0.014 Uiso 0.20 1 d PD B 2
H47A H 0.4848 0.6450 0.5779 0.017 Uiso 0.20 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 O2 155.89(12) . .
O1 Tb1 O5 79.90(15) . .
O2 Tb1 O5 80.57(15) . .
O1 Tb1 O6 95.01(15) . .
O2 Tb1 O6 92.25(14) . .
O5 Tb1 O6 71.98(14) . .
O1 Tb1 O4 93.44(14) . .
O2 Tb1 O4 95.34(14) . .
O5 Tb1 O4 147.16(13) . .
O6 Tb1 O4 140.86(13) . .
O1 Tb1 O3 82.00(15) . .
O2 Tb1 O3 79.57(14) . .
O5 Tb1 O3 75.60(13) . .
O6 Tb1 O3 147.45(12) . .
O4 Tb1 O3 71.63(13) . .
O1 Tb1 O7 74.06(15) . .
O2 Tb1 O7 130.04(15) . .
O5 Tb1 O7 134.33(13) . .
O6 Tb1 O7 73.67(14) . .
O4 Tb1 O7 72.13(13) . .
O3 Tb1 O7 134.74(13) . .
O1 Tb1 O8 126.89(16) . .
O2 Tb1 O8 77.21(15) . .
O5 Tb1 O8 136.13(14) . .
O6 Tb1 O8 71.63(14) . .
O4 Tb1 O8 72.78(13) . .
O3 Tb1 O8 134.97(13) . .
O7 Tb1 O8 52.83(14) . .
O1 Tb1 N1 100.43(17) . .
O2 Tb1 N1 103.67(17) . .
O5 Tb1 N1 142.52(13) . .
O6 Tb1 N1 70.65(14) . .
O4 Tb1 N1 70.23(13) . .
O3 Tb1 N1 141.86(13) . .
O7 Tb1 N1 26.37(14) . .
O8 Tb1 N1 26.46(14) . .
O1 P1 C7 112.2(3) . .
O1 P1 C13 108.6(3) . .
C7 P1 C13 108.5(3) . .
O1 P1 C1 110.3(3) . .
C7 P1 C1 108.4(3) . .
C13 P1 C1 108.7(3) . .
O2 P2 C25 111.3(3) . .
O2 P2 C19 109.6(3) . .
C25 P2 C19 109.5(3) . .
O2 P2 C31 110.8(3) . .
C25 P2 C31 107.4(3) . .
C19 P2 C31 108.1(3) . .
P1 O1 Tb1 175.4(3) . .
P2 O2 Tb1 173.5(3) . .
C41 O3 Tb1 137.2(4) . .
C43 O4 Tb1 134.2(4) . .
C49 O5 Tb1 138.6(4) . .
C51 O6 Tb1 133.4(4) . .
N1 O7 Tb1 94.8(4) . .
N1 O8 Tb1 94.6(3) . .
O9 N1 O7 121.4(6) . .
O9 N1 O8 120.8(6) . .
O7 N1 O8 117.7(5) . .
O9 N1 Tb1 179.0(4) . .
O7 N1 Tb1 58.8(3) . .
O8 N1 Tb1 58.9(3) . .
C2 C1 C6 118.8(6) . .
C2 C1 P1 118.4(5) . .
C6 C1 P1 122.8(5) . .
C3 C2 C1 120.7(6) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C4 C3 C2 119.5(7) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 120.5(6) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 120.2(7) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C1 120.3(8) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
C8 C7 C12 119.1(6) . .
C8 C7 P1 122.0(5) . .
C12 C7 P1 118.7(5) . .
C7 C8 C9 120.1(7) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C10 C9 C8 119.6(7) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C11 C10 C9 120.4(7) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 119.6(8) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C7 C12 C11 121.1(8) . .
C7 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C18 C13 C14 119.5(6) . .
C18 C13 P1 119.0(5) . .
C14 C13 P1 121.5(5) . .
C15 C14 C13 119.6(6) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C16 120.4(7) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C17 120.7(8) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C16 C17 C18 118.7(7) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
C13 C18 C17 121.0(6) . .
C13 C18 H18 119.5 . .
C17 C18 H18 119.5 . .
C24 C19 C20 119.6(6) . .
C24 C19 P2 123.6(5) . .
C20 C19 P2 116.7(5) . .
C21 C20 C19 119.1(7) . .
C21 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
C22 C21 C20 121.0(8) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C21 C22 C23 120.2(9) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C22 C23 C24 120.7(8) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.6 . .
C23 C24 C19 119.4(7) . .
C23 C24 H24 120.3 . .
C19 C24 H24 120.3 . .
C26 C25 C30 118.5(6) . .
C26 C25 P2 119.6(5) . .
C30 C25 P2 121.9(5) . .
C25 C26 C27 120.2(7) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C28 C27 C26 120.8(7) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C29 C28 C27 119.4(6) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C28 C29 C30 119.6(7) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C25 C30 C29 121.5(7) . .
C25 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
C32 C31 C36 119.5(6) . .
C32 C31 P2 122.8(5) . .
C36 C31 P2 117.6(5) . .
C31 C32 C33 121.0(7) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C34 C33 C32 119.3(8) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
C33 C34 C35 120.9(7) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C34 C35 C36 119.9(7) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C31 C36 C35 119.4(7) . .
C31 C36 H36 120.3 . .
C35 C36 H36 120.3 . .
C43 C42 C41 123.7(7) . .
C43 C42 H42 118.1 . .
C41 C42 H42 118.1 . .
O4 C43 C42 127.1(7) . .
O4 C43 C44 112.6(6) . .
C42 C43 C44 120.0(7) . .
F1 C44 F2 106.6(5) . .
F1 C44 F3 107.2(5) . .
F2 C44 F3 106.1(6) . .
F1 C44 C43 113.6(6) . .
F2 C44 C43 113.0(6) . .
F3 C44 C43 109.9(6) . .
O5 C49 C50 122.9(6) . .
O5 C49 C48 118.6(5) . .
C50 C49 C48 118.3(5) . .
C51 C50 C49 121.8(7) . .
C51 C50 H50 119.1 . .
C49 C50 H50 119.1 . .
O6 C51 C50 130.0(7) . .
O6 C51 C52 111.5(6) . .
C50 C51 C52 118.4(6) . .
F5 C52 F6 106.3(5) . .
F5 C52 F4 105.2(5) . .
F6 C52 F4 105.1(5) . .
F5 C52 C51 115.3(6) . .
F6 C52 C51 112.2(6) . .
F4 C52 C51 111.9(6) . .
C40 S1 C37 91.6(3) . .
C45 S2 C48 90.0(3) . .
C38 C37 C39A 100.8(10) . .
C38 C37 S1 113.8(6) . .
C39A C37 S1 13.0(7) . .
C38 C37 H37 123.1 . .
C39A C37 H37 136.1 . .
S1 C37 H37 123.1 . .
C37 C38 C39 112.3(8) . .
C37 C38 S1A 125.3(8) . .
C39 C38 S1A 15.0(7) . .
C37 C38 H38 123.8 . .
C39 C38 H38 123.8 . .
S1A C38 H38 110.4 . .
C40 C39 C38 109.7(7) . .
C40 C39 H39 125.1 . .
C38 C39 H39 125.1 . .
C39 C40 C39A 99.3(9) . .
C39 C40 C41 130.0(6) . .
C39A C40 C41 130.5(9) . .
C39 C40 S1 112.6(5) . .
C39A C40 S1 13.2(8) . .
C41 C40 S1 117.3(4) . .
C39 C40 S1A 11.6(8) . .
C39A C40 S1A 108.6(9) . .
C41 C40 S1A 120.0(6) . .
S1 C40 S1A 121.6(5) . .
O3 C41 C42 123.2(5) . .
O3 C41 C40 118.0(5) . .
C42 C41 C40 118.8(5) . .
C46 C45 C47A 104.1(9) . .
C46 C45 S2 117.5(6) . .
C47A C45 S2 14.2(10) . .
C46 C45 H45 121.3 . .
C47A C45 H45 134.4 . .
S2 C45 H45 121.3 . .
C45 C46 C47 109.8(8) . .
C45 C46 S2A 123.0(7) . .
C47 C46 S2A 14.6(6) . .
C45 C46 H46 125.1 . .
C47 C46 H46 125.1 . .
S2A C46 H46 111.6 . .
C48 C47 C46 110.4(8) . .
C48 C47 H47 124.8 . .
C46 C47 H47 124.8 . .
C47 C48 C47A 100.7(9) . .
C47 C48 C49 131.6(6) . .
C47A C48 C49 127.3(9) . .
C47 C48 S2 112.2(6) . .
C47A C48 S2 12.6(11) . .
C49 C48 S2 116.1(4) . .
C47 C48 S2A 10.7(6) . .
C47A C48 S2A 109.0(9) . .
C49 C48 S2A 122.2(6) . .
S2 C48 S2A 121.1(5) . .
C38 S1A C40 86.4(6) . .
C37 C39A C40 117.8(13) . .
C37 C39A H39A 121.1 . .
C40 C39A H39A 121.1 . .
C46 S2A C48 88.0(5) . .
C48 C47A C45 114.4(13) . .
C48 C47A H47A 122.8 . .
C45 C47A H47A 122.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.235(4) .
Tb1 O2 2.278(4) .
Tb1 O5 2.342(4) .
Tb1 O6 2.347(4) .
Tb1 O4 2.354(4) .
Tb1 O3 2.362(4) .
Tb1 O7 2.453(4) .
Tb1 O8 2.454(4) .
Tb1 N1 2.857(5) .
P1 O1 1.510(4) .
P1 C7 1.780(6) .
P1 C13 1.783(6) .
P1 C1 1.791(6) .
P2 O2 1.481(4) .
P2 C25 1.785(6) .
P2 C19 1.794(6) .
P2 C31 1.800(6) .
F1 C44 1.322(8) .
F2 C44 1.338(7) .
F3 C44 1.340(8) .
F4 C52 1.363(8) .
F5 C52 1.327(7) .
F6 C52 1.328(7) .
O3 C41 1.259(6) .
O4 C43 1.283(8) .
O5 C49 1.265(6) .
O6 C51 1.274(8) .
O7 N1 1.273(6) .
O8 N1 1.277(6) .
O9 N1 1.224(6) .
C1 C2 1.388(8) .
C1 C6 1.391(9) .
C2 C3 1.375(8) .
C2 H2 0.9500 .
C3 C4 1.370(9) .
C3 H3 0.9500 .
C4 C5 1.378(10) .
C4 H4 0.9500 .
C5 C6 1.362(9) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.378(8) .
C7 C12 1.385(9) .
C8 C9 1.394(8) .
C8 H8 0.9500 .
C9 C10 1.390(10) .
C9 H9 0.9500 .
C10 C11 1.364(11) .
C10 H10 0.9500 .
C11 C12 1.385(10) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.372(8) .
C13 C14 1.416(8) .
C14 C15 1.378(9) .
C14 H14 0.9500 .
C15 C16 1.388(10) .
C15 H15 0.9500 .
C16 C17 1.389(10) .
C16 H16 0.9500 .
C17 C18 1.405(8) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.380(8) .
C19 C20 1.396(8) .
C20 C21 1.380(9) .
C20 H20 0.9500 .
C21 C22 1.349(11) .
C21 H21 0.9500 .
C22 C23 1.366(11) .
C22 H22 0.9500 .
C23 C24 1.380(9) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.360(9) .
C25 C30 1.375(8) .
C26 C27 1.383(9) .
C26 H26 0.9500 .
C27 C28 1.368(9) .
C27 H27 0.9500 .
C28 C29 1.359(9) .
C28 H28 0.9500 .
C29 C30 1.376(8) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.374(9) .
C31 C36 1.378(8) .
C32 C33 1.379(9) .
C32 H32 0.9500 .
C33 C34 1.361(11) .
C33 H33 0.9500 .
C34 C35 1.370(10) .
C34 H34 0.9500 .
C35 C36 1.392(9) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C42 C43 1.361(9) .
C42 C41 1.417(8) .
C42 H42 0.9500 .
C43 C44 1.502(10) .
C49 C50 1.420(8) .
C49 C48 1.457(8) .
C50 C51 1.361(8) .
C50 H50 0.9500 .
C51 C52 1.519(9) .
S1 C40 1.701(6) .
S1 C37 1.703(7) .
S2 C45 1.670(7) .
S2 C48 1.715(6) .
C37 C38 1.336(10) .
C37 C39A 1.421(18) .
C37 H37 0.9500 .
C38 C39 1.459(12) .
C38 S1A 1.677(14) .
C38 H38 0.9500 .
C39 C40 1.400(11) .
C39 H39 0.9500 .
C40 C39A 1.429(16) .
C40 C41 1.473(8) .
C40 S1A 1.739(12) .
C45 C46 1.346(11) .
C45 C47A 1.427(18) .
C45 H45 0.9500 .
C46 C47 1.440(13) .
C46 S2A 1.635(12) .
C46 H46 0.9500 .
C47 C48 1.419(12) .
C47 H47 0.9500 .
C48 C47A 1.420(16) .
C48 S2A 1.743(10) .
C39A H39A 0.9500 .
C47A H47A 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C7 P1 O1 Tb1 -26(4) . . . .
C13 P1 O1 Tb1 94(4) . . . .
C1 P1 O1 Tb1 -147(3) . . . .
O2 Tb1 O1 P1 114(3) . . . .
O5 Tb1 O1 P1 78(4) . . . .
O6 Tb1 O1 P1 7(4) . . . .
O4 Tb1 O1 P1 -135(4) . . . .
O3 Tb1 O1 P1 154(4) . . . .
O7 Tb1 O1 P1 -64(3) . . . .
O8 Tb1 O1 P1 -64(4) . . . .
N1 Tb1 O1 P1 -64(4) . . . .
C25 P2 O2 Tb1 -20(3) . . . .
C19 P2 O2 Tb1 101(2) . . . .
C31 P2 O2 Tb1 -140(2) . . . .
O1 Tb1 O2 P2 102(2) . . . .
O5 Tb1 O2 P2 138(2) . . . .
O6 Tb1 O2 P2 -151(2) . . . .
O4 Tb1 O2 P2 -9(2) . . . .
O3 Tb1 O2 P2 61(2) . . . .
O7 Tb1 O2 P2 -80(2) . . . .
O8 Tb1 O2 P2 -80(2) . . . .
N1 Tb1 O2 P2 -80(2) . . . .
O1 Tb1 O3 C41 78.6(5) . . . .
O2 Tb1 O3 C41 -117.0(6) . . . .
O5 Tb1 O3 C41 160.2(6) . . . .
O6 Tb1 O3 C41 165.4(5) . . . .
O4 Tb1 O3 C41 -17.7(5) . . . .
O7 Tb1 O3 C41 20.6(6) . . . .
O8 Tb1 O3 C41 -57.1(6) . . . .
N1 Tb1 O3 C41 -18.1(7) . . . .
O1 Tb1 O4 C43 -63.6(6) . . . .
O2 Tb1 O4 C43 93.9(6) . . . .
O5 Tb1 O4 C43 13.0(7) . . . .
O6 Tb1 O4 C43 -165.9(6) . . . .
O3 Tb1 O4 C43 16.8(6) . . . .
O7 Tb1 O4 C43 -135.6(6) . . . .
O8 Tb1 O4 C43 168.7(6) . . . .
N1 Tb1 O4 C43 -163.5(6) . . . .
O1 Tb1 O5 C49 -112.3(6) . . . .
O2 Tb1 O5 C49 81.9(6) . . . .
O6 Tb1 O5 C49 -13.6(6) . . . .
O4 Tb1 O5 C49 167.1(5) . . . .
O3 Tb1 O5 C49 163.4(6) . . . .
O7 Tb1 O5 C49 -56.6(7) . . . .
O8 Tb1 O5 C49 21.7(7) . . . .
N1 Tb1 O5 C49 -18.3(7) . . . .
O1 Tb1 O6 C51 85.7(6) . . . .
O2 Tb1 O6 C51 -71.3(6) . . . .
O5 Tb1 O6 C51 8.1(6) . . . .
O4 Tb1 O6 C51 -172.6(5) . . . .
O3 Tb1 O6 C51 2.7(7) . . . .
O7 Tb1 O6 C51 157.5(6) . . . .
O8 Tb1 O6 C51 -147.0(6) . . . .
N1 Tb1 O6 C51 -175.0(6) . . . .
O1 Tb1 O7 N1 179.5(3) . . . .
O2 Tb1 O7 N1 0.4(4) . . . .
O5 Tb1 O7 N1 121.8(3) . . . .
O6 Tb1 O7 N1 79.3(3) . . . .
O4 Tb1 O7 N1 -81.4(3) . . . .
O3 Tb1 O7 N1 -119.6(3) . . . .
O8 Tb1 O7 N1 0.2(3) . . . .
O1 Tb1 O8 N1 -1.0(4) . . . .
O2 Tb1 O8 N1 179.9(3) . . . .
O5 Tb1 O8 N1 -118.7(3) . . . .
O6 Tb1 O8 N1 -83.3(3) . . . .
O4 Tb1 O8 N1 80.1(3) . . . .
O3 Tb1 O8 N1 119.2(3) . . . .
O7 Tb1 O8 N1 -0.2(3) . . . .
Tb1 O7 N1 O9 -178.8(4) . . . .
Tb1 O7 N1 O8 -0.4(5) . . . .
Tb1 O8 N1 O9 178.9(4) . . . .
Tb1 O8 N1 O7 0.4(5) . . . .
O1 Tb1 N1 O9 105(28) . . . .
O2 Tb1 N1 O9 -74(28) . . . .
O5 Tb1 N1 O9 18(29) . . . .
O6 Tb1 N1 O9 14(28) . . . .
O4 Tb1 N1 O9 -165(28) . . . .
O3 Tb1 N1 O9 -164(28) . . . .
O7 Tb1 N1 O9 106(28) . . . .
O8 Tb1 N1 O9 -74(28) . . . .
O1 Tb1 N1 O7 -0.4(3) . . . .
O2 Tb1 N1 O7 -179.7(3) . . . .
O5 Tb1 N1 O7 -87.4(4) . . . .
O6 Tb1 N1 O7 -92.1(3) . . . .
O4 Tb1 N1 O7 89.5(3) . . . .
O3 Tb1 N1 O7 89.8(3) . . . .
O8 Tb1 N1 O7 -179.6(5) . . . .
O1 Tb1 N1 O8 179.2(3) . . . .
O2 Tb1 N1 O8 -0.1(3) . . . .
O5 Tb1 N1 O8 92.2(4) . . . .
O6 Tb1 N1 O8 87.5(3) . . . .
O4 Tb1 N1 O8 -90.9(3) . . . .
O3 Tb1 N1 O8 -90.5(4) . . . .
O7 Tb1 N1 O8 179.6(5) . . . .
O1 P1 C1 C2 27.3(5) . . . .
C7 P1 C1 C2 -95.9(5) . . . .
C13 P1 C1 C2 146.2(5) . . . .
O1 P1 C1 C6 -156.1(5) . . . .
C7 P1 C1 C6 80.7(6) . . . .
C13 P1 C1 C6 -37.2(6) . . . .
C6 C1 C2 C3 2.1(9) . . . .
P1 C1 C2 C3 178.9(5) . . . .
C1 C2 C3 C4 -1.8(9) . . . .
C2 C3 C4 C5 0.4(10) . . . .
C3 C4 C5 C6 0.6(10) . . . .
C4 C5 C6 C1 -0.2(11) . . . .
C2 C1 C6 C5 -1.2(10) . . . .
P1 C1 C6 C5 -177.7(5) . . . .
O1 P1 C7 C8 -134.1(6) . . . .
C13 P1 C7 C8 105.9(6) . . . .
C1 P1 C7 C8 -12.0(7) . . . .
O1 P1 C7 C12 50.4(7) . . . .
C13 P1 C7 C12 -69.6(7) . . . .
C1 P1 C7 C12 172.5(6) . . . .
C12 C7 C8 C9 0.2(11) . . . .
P1 C7 C8 C9 -175.3(5) . . . .
C7 C8 C9 C10 0.8(11) . . . .
C8 C9 C10 C11 -1.6(12) . . . .
C9 C10 C11 C12 1.4(13) . . . .
C8 C7 C12 C11 -0.4(12) . . . .
P1 C7 C12 C11 175.3(7) . . . .
C10 C11 C12 C7 -0.4(13) . . . .
O1 P1 C13 C18 29.4(6) . . . .
C7 P1 C13 C18 151.6(5) . . . .
C1 P1 C13 C18 -90.6(6) . . . .
O1 P1 C13 C14 -149.2(5) . . . .
C7 P1 C13 C14 -27.0(6) . . . .
C1 P1 C13 C14 90.8(5) . . . .
C18 C13 C14 C15 1.7(10) . . . .
P1 C13 C14 C15 -179.8(5) . . . .
C13 C14 C15 C16 -1.7(11) . . . .
C14 C15 C16 C17 1.2(12) . . . .
C15 C16 C17 C18 -0.7(11) . . . .
C14 C13 C18 C17 -1.2(10) . . . .
P1 C13 C18 C17 -179.8(5) . . . .
C16 C17 C18 C13 0.7(10) . . . .
O2 P2 C19 C24 -147.3(5) . . . .
C25 P2 C19 C24 -25.0(7) . . . .
C31 P2 C19 C24 91.8(6) . . . .
O2 P2 C19 C20 29.2(6) . . . .
C25 P2 C19 C20 151.5(5) . . . .
C31 P2 C19 C20 -91.7(5) . . . .
C24 C19 C20 C21 -1.5(10) . . . .
P2 C19 C20 C21 -178.2(5) . . . .
C19 C20 C21 C22 0.3(12) . . . .
C20 C21 C22 C23 1.3(14) . . . .
C21 C22 C23 C24 -1.7(14) . . . .
C22 C23 C24 C19 0.4(13) . . . .
C20 C19 C24 C23 1.2(11) . . . .
P2 C19 C24 C23 177.6(6) . . . .
O2 P2 C25 C26 21.2(6) . . . .
C19 P2 C25 C26 -100.1(6) . . . .
C31 P2 C25 C26 142.6(6) . . . .
O2 P2 C25 C30 -157.4(5) . . . .
C19 P2 C25 C30 81.3(6) . . . .
C31 P2 C25 C30 -35.9(6) . . . .
C30 C25 C26 C27 0.1(11) . . . .
P2 C25 C26 C27 -178.5(6) . . . .
C25 C26 C27 C28 0.1(12) . . . .
C26 C27 C28 C29 0.1(12) . . . .
C27 C28 C29 C30 -0.6(11) . . . .
C26 C25 C30 C29 -0.6(10) . . . .
P2 C25 C30 C29 178.0(5) . . . .
C28 C29 C30 C25 0.8(10) . . . .
O2 P2 C31 C32 -154.4(5) . . . .
C25 P2 C31 C32 83.9(6) . . . .
C19 P2 C31 C32 -34.2(6) . . . .
O2 P2 C31 C36 28.5(6) . . . .
C25 P2 C31 C36 -93.3(5) . . . .
C19 P2 C31 C36 148.6(5) . . . .
C36 C31 C32 C33 -1.7(11) . . . .
P2 C31 C32 C33 -178.8(6) . . . .
C31 C32 C33 C34 0.4(12) . . . .
C32 C33 C34 C35 0.8(12) . . . .
C33 C34 C35 C36 -0.5(11) . . . .
C32 C31 C36 C35 1.9(10) . . . .
P2 C31 C36 C35 179.2(5) . . . .
C34 C35 C36 C31 -0.8(10) . . . .
Tb1 O4 C43 C42 -14.1(12) . . . .
Tb1 O4 C43 C44 172.3(4) . . . .
C41 C42 C43 O4 0.7(12) . . . .
C41 C42 C43 C44 173.9(6) . . . .
O4 C43 C44 F1 58.1(8) . . . .
C42 C43 C44 F1 -116.0(8) . . . .
O4 C43 C44 F2 179.7(6) . . . .
C42 C43 C44 F2 5.6(11) . . . .
O4 C43 C44 F3 -61.9(8) . . . .
C42 C43 C44 F3 124.0(7) . . . .
Tb1 O5 C49 C50 12.0(10) . . . .
Tb1 O5 C49 C48 -172.6(4) . . . .
O5 C49 C50 C51 1.3(11) . . . .
C48 C49 C50 C51 -174.2(7) . . . .
Tb1 O6 C51 C50 -2.1(12) . . . .
Tb1 O6 C51 C52 173.5(4) . . . .
C49 C50 C51 O6 -5.8(13) . . . .
C49 C50 C51 C52 178.8(6) . . . .
O6 C51 C52 F5 175.6(6) . . . .
C50 C51 C52 F5 -8.2(10) . . . .
O6 C51 C52 F6 53.7(8) . . . .
C50 C51 C52 F6 -130.1(7) . . . .
O6 C51 C52 F4 -64.2(8) . . . .
C50 C51 C52 F4 112.0(7) . . . .
C40 S1 C37 C38 -0.8(7) . . . .
C40 S1 C37 C39A 3(12) . . . .
C39A C37 C38 C39 0(3) . . . .
S1 C37 C38 C39 1.1(10) . . . .
C39A C37 C38 S1A -8(3) . . . .
S1 C37 C38 S1A -7.6(13) . . . .
C37 C38 C39 C40 -0.9(11) . . . .
S1A C38 C39 C40 151(4) . . . .
C38 C39 C40 C39A 1(3) . . . .
C38 C39 C40 C41 -175.4(7) . . . .
C38 C39 C40 S1 0.4(9) . . . .
C38 C39 C40 S1A -143(5) . . . .
C37 S1 C40 C39 0.2(6) . . . .
C37 S1 C40 C39A -3(12) . . . .
C37 S1 C40 C41 176.6(5) . . . .
C37 S1 C40 S1A 8.4(8) . . . .
Tb1 O3 C41 C42 14.6(9) . . . .
Tb1 O3 C41 C40 -166.8(4) . . . .
C43 C42 C41 O3 -0.6(10) . . . .
C43 C42 C41 C40 -179.2(6) . . . .
C39 C40 C41 O3 162.0(7) . . . .
C39A C40 C41 O3 -13(4) . . . .
S1 C40 C41 O3 -13.6(8) . . . .
S1A C40 C41 O3 154.8(8) . . . .
C39 C40 C41 C42 -19.3(10) . . . .
C39A C40 C41 C42 165(4) . . . .
S1 C40 C41 C42 165.1(5) . . . .
S1A C40 C41 C42 -26.5(10) . . . .
C48 S2 C45 C46 -0.1(7) . . . .
C48 S2 C45 C47A -20(8) . . . .
C47A C45 C46 C47 7(2) . . . .
S2 C45 C46 C47 2.2(11) . . . .
C47A C45 C46 S2A 0(2) . . . .
S2 C45 C46 S2A -4.7(12) . . . .
C45 C46 C47 C48 -3.7(11) . . . .
S2A C46 C47 C48 153(4) . . . .
C46 C47 C48 C47A -2(2) . . . .
C46 C47 C48 C49 -174.1(7) . . . .
C46 C47 C48 S2 3.8(10) . . . .
C46 C47 C48 S2A -144(5) . . . .
O5 C49 C48 C47 171.5(8) . . . .
C50 C49 C48 C47 -12.9(11) . . . .
O5 C49 C48 C47A 1(3) . . . .
C50 C49 C48 C47A 176(3) . . . .
O5 C49 C48 S2 -6.3(8) . . . .
C50 C49 C48 S2 169.3(5) . . . .
O5 C49 C48 S2A 165.1(7) . . . .
C50 C49 C48 S2A -19.2(10) . . . .
C45 S2 C48 C47 -2.2(7) . . . .
C45 S2 C48 C47A 23(9) . . . .
C45 S2 C48 C49 176.0(5) . . . .
C45 S2 C48 S2A 4.4(7) . . . .
C37 C38 S1A C40 10.7(13) . . . .
C39 C38 S1A C40 -22(3) . . . .
C39 C40 S1A C38 30(4) . . . .
C39A C40 S1A C38 -8(3) . . . .
C41 C40 S1A C38 -178.8(6) . . . .
S1 C40 S1A C38 -10.8(11) . . . .
C38 C37 C39A C40 0(5) . . . .
S1 C37 C39A C40 -176(17) . . . .
C39 C40 C39A C37 -1(5) . . . .
C41 C40 C39A C37 176(2) . . . .
S1 C40 C39A C37 176(16) . . . .
S1A C40 C39A C37 6(5) . . . .
C45 C46 S2A C48 6.2(11) . . . .
C47 C46 S2A C48 -21(3) . . . .
C47 C48 S2A C46 29(4) . . . .
C47A C48 S2A C46 -10(2) . . . .
C49 C48 S2A C46 -177.3(6) . . . .
S2 C48 S2A C46 -6.2(8) . . . .
C47 C48 C47A C45 6(3) . . . .
C49 C48 C47A C45 179.3(16) . . . .
S2 C48 C47A C45 -150(12) . . . .
S2A C48 C47A C45 13(4) . . . .
C46 C45 C47A C48 -9(4) . . . .
S2 C45 C47A C48 153(11) . . . .
