#------------------------------------------------------------------------------
#$Date: 2021-05-17 10:27:12 +0300 (Mon, 17 May 2021) $
#$Revision: 265264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/25/1562578.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_1562578
loop_
_publ_author_name
'Song, Xue-Qin'
'Wang, Li'
'Zhao, Meng-Meng'
'Wang, Xiao-Run'
'Peng, Yun-Qiao'
'Cheng, Guo-Quan'
_publ_section_title
;
 Synthesis, crystal structure and luminescence properties of lanthanide
 coordination polymers with a new semirigid bridging thenylsalicylamide
 ligand
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              183
_journal_page_last               189
_journal_paper_doi               10.1016/j.jssc.2013.07.014
_journal_volume                  205
_journal_year                    2013
_chemical_formula_sum            'C110 H112 N12 O40 S6 Tb2'
_chemical_formula_weight         2752.32
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                98.434(2)
_cell_angle_beta                 92.105(2)
_cell_angle_gamma                103.192(3)
_cell_formula_units_Z            2
_cell_length_a                   12.5297(16)
_cell_length_b                   21.790(3)
_cell_length_c                   22.969(3)
_cell_measurement_reflns_used    5198
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.022
_cell_measurement_theta_min      2.349
_cell_volume                     6023.5(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33422
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_T_max  0.7545
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2804
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.934
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1655
_refine_ls_number_reflns         20887
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0739
_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)+(0.1228P)²+25.0491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2342
_reflns_number_gt                14140
_reflns_number_total             20887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-205-183.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        6023.5(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562578
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.18471(4) 0.22957(2) 0.183186(19) 0.03777(15) Uani 1 1 d . . .
Tb2 Tb 0.07991(3) 0.23847(2) 0.685645(18) 0.03644(15) Uani 1 1 d . . .
N1 N -0.0171(7) 0.3053(4) 0.3113(4) 0.059(2) Uani 1 1 d . . .
H1 H -0.0333 0.3262 0.3432 0.071 Uiso 1 1 calc R . .
N2 N 0.4713(7) 0.2880(4) 0.3093(3) 0.052(2) Uani 1 1 d . . .
H2 H 0.5097 0.3012 0.3424 0.063 Uiso 1 1 calc R . .
N3 N -0.1034(7) 0.1349(4) 0.0606(4) 0.052(2) Uani 1 1 d . . .
H3 H -0.1665 0.1282 0.0416 0.062 Uiso 1 1 calc R . .
N4 N 0.2649(8) 0.3502(4) 0.1422(4) 0.053(2) Uani 1 1 d . . .
N5 N 0.3132(7) 0.1892(4) 0.0878(3) 0.048(2) Uani 1 1 d . . .
N6 N 0.1175(8) 0.1105(4) 0.2259(4) 0.063(3) Uani 1 1 d . . .
N7 N 0.3589(7) 0.3173(4) 0.8116(4) 0.053(2) Uani 1 1 d . . .
H7 H 0.3967 0.3389 0.8430 0.064 Uiso 1 1 calc R . .
N8 N -0.1503(7) 0.2952(4) 0.8084(3) 0.050(2) Uani 1 1 d . . .
H8 H -0.1749 0.3087 0.8411 0.060 Uiso 1 1 calc R . .
N9 N 0.2762(7) 0.1401(4) 0.5734(4) 0.066(3) Uani 1 1 d . . .
H9 H 0.3274 0.1301 0.5528 0.079 Uiso 1 1 calc R . .
N10 N 0.0868(8) 0.3601(4) 0.6436(4) 0.061(2) Uani 1 1 d . . .
N11 N -0.0928(7) 0.1912(4) 0.5910(4) 0.050(2) Uani 1 1 d . . .
N12 N 0.0871(9) 0.1189(5) 0.7207(4) 0.069(3) Uani 1 1 d . . .
O1 O -0.0707(7) 0.3481(4) 0.4715(4) 0.074(2) Uani 1 1 d . . .
O2 O -0.3944(7) 0.4758(4) 0.4368(4) 0.076(2) Uani 1 1 d . . .
O3 O 0.1101(6) 0.2972(3) 0.2480(3) 0.0508(17) Uani 1 1 d . . .
O4 O 0.0216(5) 0.4212(3) 0.3801(3) 0.0518(18) Uani 1 1 d . . .
O5 O 0.3052(6) 0.2412(3) 0.2660(3) 0.0515(17) Uani 1 1 d . . .
O6 O 0.4860(5) 0.3219(4) 0.4247(3) 0.0527(18) Uani 1 1 d . . .
O7 O -0.6758(6) -0.0770(4) 0.0424(4) 0.074(2) Uani 1 1 d . . .
O8 O 0.0147(5) 0.1988(3) 0.1319(3) 0.0487(17) Uani 1 1 d . . .
O9 O -0.3084(5) 0.1499(3) 0.0725(3) 0.0529(18) Uani 1 1 d . . .
O10 O 0.3212(6) 0.3282(4) 0.1773(3) 0.064(2) Uani 1 1 d . . .
O11 O 0.1728(7) 0.3194(4) 0.1267(3) 0.064(2) Uani 1 1 d . . .
O12 O 0.3081(9) 0.4007(4) 0.1254(5) 0.097(3) Uani 1 1 d . . .
O13 O 0.3552(7) 0.2026(4) 0.1393(4) 0.070(2) Uani 1 1 d . . .
O14 O 0.2158(5) 0.1940(3) 0.0814(3) 0.0535(18) Uani 1 1 d . . .
O15 O 0.3609(7) 0.1718(5) 0.0464(4) 0.078(3) Uani 1 1 d . . .
O16 O 0.1778(7) 0.1172(4) 0.1831(4) 0.073(2) Uani 1 1 d . . .
O17 O 0.0774(6) 0.1578(4) 0.2435(3) 0.062(2) Uani 1 1 d . . .
O18 O 0.0971(11) 0.0622(5) 0.2460(5) 0.114(4) Uani 1 1 d . . .
O19 O 0.4449(7) 0.3592(4) 0.9723(4) 0.072(2) Uani 1 1 d . . .
O20 O 0.8767(7) 0.4674(5) 0.9427(4) 0.082(3) Uani 1 1 d . . .
O21 O 0.2149(5) 0.3071(3) 0.7500(3) 0.0483(17) Uani 1 1 d . . .
O22 O 0.4206(5) 0.4337(3) 0.8782(3) 0.0501(17) Uani 1 1 d . . .
O23 O -0.0249(5) 0.2489(3) 0.7665(3) 0.0468(16) Uani 1 1 d . . .
O24 O 0.8598(6) 0.3163(4) 0.9257(3) 0.0557(19) Uani 1 1 d . . .
O25 O 0.5400(8) -0.1037(4) 0.5450(4) 0.088(3) Uani 1 1 d . . .
O26 O 0.2258(6) 0.2127(3) 0.6367(3) 0.0518(17) Uani 1 1 d . . .
O27 O 0.4906(6) 0.1533(4) 0.5792(4) 0.064(2) Uani 1 1 d . . .
O28 O 0.1573(7) 0.3296(4) 0.6304(3) 0.063(2) Uani 1 1 d . . .
O29 O 0.0144(6) 0.3336(4) 0.6762(3) 0.0575(19) Uani 1 1 d . . .
O30 O 0.0829(9) 0.4100(4) 0.6292(5) 0.098(3) Uani 1 1 d . . .
O31 O 0.0078(6) 0.2035(4) 0.5833(3) 0.0561(18) Uani 1 1 d . . .
O32 O -0.1158(6) 0.2027(4) 0.6432(3) 0.061(2) Uani 1 1 d . . .
O33 O -0.1607(6) 0.1703(4) 0.5509(4) 0.077(2) Uani 1 1 d . . .
O34 O 0.0183(6) 0.1246(3) 0.6815(3) 0.063(2) Uani 1 1 d . . .
O35 O 0.1489(6) 0.1687(3) 0.7471(3) 0.0561(18) Uani 1 1 d . . .
O36 O 0.0953(12) 0.0668(5) 0.7313(6) 0.131(5) Uani 1 1 d . . .
O37 O 0.6099(14) 0.0725(7) 0.7166(7) 0.143(5) Uani 1 1 d . . .
C104 C 0.4182(19) 0.0652(11) 0.6932(10) 0.157(9) Uani 1 1 d . . .
H10A H 0.3715 0.0824 0.7200 0.235 Uiso 1 1 calc R . .
H10B H 0.4112 0.0209 0.6957 0.235 Uiso 1 1 calc R . .
H10C H 0.3971 0.0695 0.6537 0.235 Uiso 1 1 calc R . .
O39 O 0.601(2) 0.0539(11) 0.2003(10) 0.238(12) Uani 1 1 d . . .
C108 C 0.459(2) 0.1049(12) 0.2318(11) 0.179(11) Uani 1 1 d . . .
H10D H 0.4606 0.1435 0.2585 0.269 Uiso 1 1 calc R . .
H10E H 0.4342 0.0688 0.2514 0.269 Uiso 1 1 calc R . .
H10F H 0.4091 0.1020 0.1981 0.269 Uiso 1 1 calc R . .
S1 S -0.2725(6) 0.2230(5) 0.3538(4) 0.106(3) Uani 0.852(14) 1 d P A 1
S2 S 0.7301(6) 0.3753(4) 0.2923(3) 0.092(3) Uani 0.811(12) 1 d P B 1
S3 S -0.1864(3) -0.0255(2) 0.0203(2) 0.0668(17) Uani 0.831(11) 1 d P C 1
S4 S 0.5698(6) 0.2472(3) 0.8523(3) 0.071(2) Uani 0.589(12) 1 d P D 1
S5 S -0.3329(4) 0.3886(3) 0.7908(3) 0.0773(18) Uani 0.875(12) 1 d P E 1
S6 S 0.0877(8) 0.0870(4) 0.4494(5) 0.095(3) Uani 0.577(12) 1 d PU F 1
C20' C -0.254(12) 0.211(10) 0.355(8) 0.11(5) Uani 0.148(14) 1 d P A 2
H20' H -0.2977 0.2389 0.3497 0.127 Uiso 0.148(14) 1 calc PR A 2
C32' C 0.713(10) 0.382(7) 0.284(5) 0.09(4) Uani 0.189(12) 1 d P B 2
H32' H 0.7505 0.3566 0.3018 0.111 Uiso 0.189(12) 1 calc PR B 2
C49' C -0.161(6) -0.026(4) 0.038(4) 0.07(2) Uani 0.169(11) 1 d P C 2
H49' H -0.2064 -0.0230 0.0062 0.080 Uiso 0.169(11) 1 calc PR C 2
C71' C 0.540(3) 0.2288(17) 0.8508(18) 0.071(10) Uani 0.411(12) 1 d P D 2
H71' H 0.6009 0.2584 0.8415 0.085 Uiso 0.411(12) 1 calc PR D 2
C83' C -0.308(12) 0.397(8) 0.782(6) 0.08(4) Uani 0.125(12) 1 d P E 2
H83' H -0.3684 0.3734 0.7976 0.093 Uiso 0.125(12) 1 calc PR E 2
C10A C 0.098(4) 0.0676(19) 0.453(2) 0.095(14) Uani 0.423(12) 1 d P F 2
H10G H 0.0728 0.1044 0.4503 0.114 Uiso 0.423(12) 1 calc PR F 2
C1 C -0.1251(8) 0.4344(5) 0.4416(4) 0.051(2) Uani 1 1 d U . .
C2 C -0.1545(9) 0.3775(6) 0.4629(5) 0.058(3) Uani 1 1 d U . .
C3 C -0.2618(10) 0.3546(6) 0.4758(5) 0.064(3) Uani 1 1 d . . .
H3A H -0.2809 0.3170 0.4917 0.076 Uiso 1 1 calc R . .
C4 C -0.3405(9) 0.3875(6) 0.4652(4) 0.056(3) Uani 1 1 d . . .
C5 C -0.3107(8) 0.4446(6) 0.4445(4) 0.054(3) Uani 1 1 d . . .
C6 C -0.2028(8) 0.4691(5) 0.4326(4) 0.053(3) Uani 1 1 d . . .
H6 H -0.1829 0.5080 0.4189 0.064 Uiso 1 1 calc R . .
C7 C -0.0070(8) 0.4613(5) 0.4307(4) 0.050(3) Uani 1 1 d . . .
H7A H 0.0024 0.5047 0.4228 0.060 Uiso 1 1 calc R . .
H7B H 0.0405 0.4619 0.4651 0.060 Uiso 1 1 calc R . .
C8 C 0.5421(9) 0.3612(6) 0.4779(5) 0.061(3) Uani 1 1 d . . .
H8A H 0.5398 0.3360 0.5096 0.073 Uiso 1 1 calc R . .
H8B H 0.5069 0.3959 0.4900 0.073 Uiso 1 1 calc R . .
C9 C -0.0871(12) 0.2983(7) 0.5031(6) 0.085(4) Uani 1 1 d . . .
H9A H -0.1158 0.3108 0.5400 0.128 Uiso 1 1 calc R . .
H9B H -0.0184 0.2873 0.5104 0.128 Uiso 1 1 calc R . .
H9C H -0.1383 0.2621 0.4810 0.128 Uiso 1 1 calc R . .
C10 C -0.3640(13) 0.5365(7) 0.4194(7) 0.096(5) Uani 1 1 d . . .
H10H H -0.2952 0.5597 0.4399 0.144 Uiso 1 1 calc R . .
H10I H -0.4195 0.5595 0.4289 0.144 Uiso 1 1 calc R . .
H10J H -0.3566 0.5315 0.3776 0.144 Uiso 1 1 calc R . .
C11 C 0.0798(8) 0.3260(5) 0.2924(4) 0.045(2) Uani 1 1 d . . .
C12 C 0.1583(7) 0.3843(4) 0.3267(4) 0.042(2) Uani 1 1 d . . .
C13 C 0.1276(8) 0.4283(5) 0.3706(4) 0.047(2) Uani 1 1 d . . .
C14 C 0.2105(9) 0.4791(5) 0.4020(5) 0.060(3) Uani 1 1 d . . .
H14 H 0.1915 0.5091 0.4303 0.072 Uiso 1 1 calc R . .
C15 C 0.3167(8) 0.4840(5) 0.3909(5) 0.055(3) Uani 1 1 d . . .
H15 H 0.3705 0.5166 0.4128 0.066 Uiso 1 1 calc R . .
C16 C 0.3481(9) 0.4413(5) 0.3472(5) 0.060(3) Uani 1 1 d . . .
H16 H 0.4216 0.4458 0.3394 0.072 Uiso 1 1 calc R . .
C17 C 0.2685(8) 0.3928(5) 0.3163(4) 0.047(2) Uani 1 1 d . . .
H17 H 0.2890 0.3644 0.2870 0.056 Uiso 1 1 calc R . .
C18 C -0.0997(10) 0.2496(6) 0.2824(5) 0.066(3) Uani 1 1 d . A .
H18A H -0.0645 0.2229 0.2557 0.079 Uiso 1 1 calc R . .
H18B H -0.1532 0.2635 0.2591 0.079 Uiso 1 1 calc R . .
C19 C -0.1578(10) 0.2112(7) 0.3258(6) 0.078(4) Uani 1 1 d . . .
C20 C -0.1352(15) 0.1610(11) 0.3514(10) 0.089(6) Uani 0.852(14) 1 d P A 1
H20 H -0.0705 0.1484 0.3431 0.106 Uiso 0.852(14) 1 calc PR A 1
S1' S -0.101(2) 0.1544(18) 0.3466(16) 0.089(13) Uani 0.148(14) 1 d P A 2
C21 C -0.2031(15) 0.1294(9) 0.3882(8) 0.113(6) Uani 1 1 d . . .
H21 H -0.1984 0.0936 0.4049 0.135 Uiso 1 1 calc R A 1
C22 C -0.2807(14) 0.1656(9) 0.3935(7) 0.111(6) Uani 1 1 d . A .
H22 H -0.3363 0.1576 0.4190 0.133 Uiso 1 1 calc R G 1
C23 C 0.5299(9) 0.2942(6) 0.2549(4) 0.062(3) Uani 1 1 d . B .
H23A H 0.4770 0.2861 0.2211 0.074 Uiso 1 1 calc R . .
H23B H 0.5737 0.2626 0.2491 0.074 Uiso 1 1 calc R . .
C24 C 0.3654(8) 0.2642(5) 0.3112(4) 0.046(2) Uani 1 1 d . . .
C25 C 0.3202(8) 0.2650(5) 0.3710(4) 0.045(2) Uani 1 1 d . . .
C26 C 0.3780(8) 0.2946(5) 0.4252(4) 0.049(2) Uani 1 1 d . . .
C27 C 0.3236(9) 0.2956(5) 0.4765(4) 0.056(3) Uani 1 1 d . . .
H27 H 0.3620 0.3145 0.5124 0.067 Uiso 1 1 calc R . .
C28 C 0.2122(9) 0.2684(6) 0.4743(5) 0.064(3) Uani 1 1 d . . .
H28 H 0.1757 0.2699 0.5088 0.077 Uiso 1 1 calc R . .
C29 C 0.1557(10) 0.2396(6) 0.4224(5) 0.072(4) Uani 1 1 d . . .
H29 H 0.0812 0.2207 0.4217 0.087 Uiso 1 1 calc R . .
C30 C 0.2071(9) 0.2382(5) 0.3712(4) 0.054(3) Uani 1 1 d . . .
H30 H 0.1667 0.2192 0.3358 0.065 Uiso 1 1 calc R . .
C31 C 0.6044(9) 0.3608(7) 0.2590(5) 0.068(3) Uani 1 1 d . . .
C32 C 0.5826(13) 0.4150(9) 0.2426(7) 0.069(5) Uani 0.811(12) 1 d P B 1
H32 H 0.5143 0.4172 0.2270 0.083 Uiso 0.811(12) 1 calc PR B 1
S2' S 0.5568(14) 0.4166(11) 0.2276(8) 0.069(8) Uani 0.189(12) 1 d P B 2
C33 C 0.6737(11) 0.4663(9) 0.2520(6) 0.097(5) Uani 1 1 d . . .
H33 H 0.6780 0.5064 0.2414 0.116 Uiso 1 1 calc R B 1
C34 C 0.7567(14) 0.4466(8) 0.2798(6) 0.103(5) Uani 1 1 d . B .
H34 H 0.8253 0.4741 0.2908 0.123 Uiso 1 1 calc R H 1
C35 C -0.4579(8) 0.0646(5) 0.0268(5) 0.052(3) Uani 1 1 d . . .
C36 C -0.5458(9) 0.0254(6) 0.0477(5) 0.063(3) Uani 1 1 d . . .
H36 H -0.5785 0.0423 0.0800 0.076 Uiso 1 1 calc R . .
C37 C -0.5884(8) -0.0387(6) 0.0228(5) 0.057(3) Uani 1 1 d . . .
C38 C -0.4240(8) 0.1337(5) 0.0509(5) 0.057(3) Uani 1 1 d . . .
H38A H -0.4345 0.1586 0.0203 0.068 Uiso 1 1 calc R . .
H38B H -0.4688 0.1438 0.0828 0.068 Uiso 1 1 calc R . .
C39 C -0.7107(14) -0.0574(8) 0.0974(6) 0.102(5) Uani 1 1 d . . .
H39A H -0.6486 -0.0433 0.1258 0.153 Uiso 1 1 calc R . .
H39B H -0.7620 -0.0924 0.1094 0.153 Uiso 1 1 calc R . .
H39C H -0.7457 -0.0229 0.0950 0.153 Uiso 1 1 calc R . .
C40 C -0.0754(8) 0.1847(4) 0.1025(4) 0.042(2) Uani 1 1 d . . .
C41 C -0.1509(8) 0.2296(5) 0.1122(4) 0.043(2) Uani 1 1 d . . .
C42 C -0.2630(8) 0.2125(5) 0.0960(4) 0.047(2) Uani 1 1 d . . .
C43 C -0.3258(9) 0.2582(5) 0.1061(5) 0.055(3) Uani 1 1 d . . .
H43 H -0.4013 0.2467 0.0966 0.066 Uiso 1 1 calc R . .
C44 C -0.2744(10) 0.3207(5) 0.1303(5) 0.057(3) Uani 1 1 d . . .
H44 H -0.3156 0.3513 0.1363 0.068 Uiso 1 1 calc R . .
C45 C -0.1664(10) 0.3372(5) 0.1451(5) 0.057(3) Uani 1 1 d . . .
H45 H -0.1332 0.3793 0.1611 0.068 Uiso 1 1 calc R . .
C46 C -0.1034(9) 0.2929(5) 0.1370(4) 0.048(2) Uani 1 1 d . . .
H46 H -0.0286 0.3052 0.1482 0.058 Uiso 1 1 calc R . .
C47 C -0.0350(9) 0.0903(5) 0.0441(5) 0.061(3) Uani 1 1 d . C .
H47A H 0.0381 0.1081 0.0632 0.073 Uiso 1 1 calc R . .
H47B H -0.0286 0.0860 0.0018 0.073 Uiso 1 1 calc R . .
C48 C -0.0759(9) 0.0267(4) 0.0595(5) 0.051(3) Uani 1 1 d . . .
C49 C -0.0397(14) -0.0010(9) 0.1049(9) 0.078(6) Uani 0.831(11) 1 d P C 1
H49 H 0.0170 0.0207 0.1328 0.094 Uiso 0.831(11) 1 calc PR C 1
S3' S -0.0076(19) 0.0087(12) 0.1158(12) 0.078(9) Uani 0.169(11) 1 d P C 2
C50 C -0.0957(12) -0.0636(7) 0.1049(7) 0.086(4) Uani 1 1 d . . .
H50 H -0.0784 -0.0896 0.1307 0.103 Uiso 1 1 calc R C 1
C51 C -0.1807(11) -0.0822(6) 0.0613(6) 0.072(3) Uani 1 1 d . C .
H51 H -0.2296 -0.1221 0.0553 0.087 Uiso 1 1 calc R I 1
C52 C 0.5742(8) 0.4397(5) 0.9423(4) 0.048(3) Uani 1 1 d . . .
C53 C 0.5505(9) 0.3824(6) 0.9643(5) 0.056(3) Uani 1 1 d . . .
C54 C 0.6387(9) 0.3540(6) 0.9766(5) 0.061(3) Uani 1 1 d . . .
H54 H 0.6234 0.3153 0.9907 0.073 Uiso 1 1 calc R . .
C55 C 0.7467(9) 0.3824(6) 0.9682(4) 0.054(3) Uani 1 1 d . . .
C56 C 0.7680(9) 0.4398(6) 0.9479(5) 0.057(3) Uani 1 1 d . . .
C57 C 0.6842(8) 0.4688(6) 0.9353(5) 0.056(3) Uani 1 1 d . . .
H57 H 0.7010 0.5080 0.9221 0.067 Uiso 1 1 calc R . .
C58 C 0.4855(9) 0.4705(5) 0.9297(4) 0.052(3) Uani 1 1 d . . .
H58A H 0.4403 0.4724 0.9630 0.062 Uiso 1 1 calc R . .
H58B H 0.5159 0.5137 0.9229 0.062 Uiso 1 1 calc R . .
C59 C 0.8331(10) 0.3500(6) 0.9810(5) 0.063(3) Uani 1 1 d . . .
H59A H 0.8979 0.3810 0.9998 0.076 Uiso 1 1 calc R . .
H59B H 0.8079 0.3199 1.0076 0.076 Uiso 1 1 calc R . .
C60 C 0.4185(13) 0.3046(7) 1.0013(7) 0.094(5) Uani 1 1 d . . .
H60A H 0.4304 0.2680 0.9760 0.141 Uiso 1 1 calc R . .
H60B H 0.3428 0.2969 1.0103 0.141 Uiso 1 1 calc R . .
H60C H 0.4645 0.3121 1.0372 0.141 Uiso 1 1 calc R . .
C61 C 0.9017(12) 0.5296(8) 0.9302(8) 0.110(6) Uani 1 1 d . . .
H61A H 0.8510 0.5331 0.8992 0.166 Uiso 1 1 calc R . .
H61B H 0.9752 0.5396 0.9178 0.166 Uiso 1 1 calc R . .
H61C H 0.8963 0.5588 0.9649 0.166 Uiso 1 1 calc R . .
C62 C 0.2740(8) 0.3367(4) 0.7944(4) 0.041(2) Uani 1 1 d . . .
C63 C 0.2458(8) 0.3950(4) 0.8275(4) 0.042(2) Uani 1 1 d . . .
C64 C 0.3179(8) 0.4407(5) 0.8687(4) 0.047(2) Uani 1 1 d . . .
C65 C 0.2821(9) 0.4921(5) 0.8987(5) 0.057(3) Uani 1 1 d . . .
H65 H 0.3295 0.5227 0.9262 0.068 Uiso 1 1 calc R . .
C66 C 0.1751(9) 0.4969(5) 0.8871(5) 0.061(3) Uani 1 1 d . . .
H66 H 0.1501 0.5302 0.9078 0.073 Uiso 1 1 calc R . .
C67 C 0.1062(9) 0.4532(5) 0.8455(5) 0.062(3) Uani 1 1 d . . .
H67 H 0.0358 0.4579 0.8367 0.074 Uiso 1 1 calc R . .
C68 C 0.1410(9) 0.4022(5) 0.8165(5) 0.053(3) Uani 1 1 d . . .
H68 H 0.0929 0.3720 0.7890 0.063 Uiso 1 1 calc R . .
C69 C 0.3961(9) 0.2628(5) 0.7831(5) 0.052(3) Uani 1 1 d . D .
H69A H 0.4545 0.2776 0.7583 0.062 Uiso 1 1 calc R . .
H69B H 0.3358 0.2345 0.7578 0.062 Uiso 1 1 calc R . .
C70 C 0.4369(10) 0.2261(6) 0.8251(5) 0.059(3) Uani 1 1 d U . .
C71 C 0.3863(19) 0.1717(14) 0.8482(13) 0.069(6) Uani 0.589(12) 1 d PU D 1
H71 H 0.3125 0.1519 0.8388 0.082 Uiso 0.589(12) 1 calc PR D 1
S4' S 0.3515(7) 0.1637(5) 0.8457(5) 0.069(3) Uani 0.411(12) 1 d P D 2
C72 C 0.4514(11) 0.1484(6) 0.8859(5) 0.069(3) Uani 1 1 d U . .
H72 H 0.4291 0.1130 0.9046 0.083 Uiso 1 1 calc R D 1
C73 C 0.5556(11) 0.1881(6) 0.8903(5) 0.072(3) Uani 1 1 d . D .
H73 H 0.6136 0.1817 0.9132 0.086 Uiso 1 1 calc R J 1
C74 C -0.0659(8) 0.2700(4) 0.8116(4) 0.041(2) Uani 1 1 d . . .
C75 C -0.0155(8) 0.2673(4) 0.8719(4) 0.042(2) Uani 1 1 d . . .
C76 C -0.0515(8) 0.2900(5) 0.9253(4) 0.042(2) Uani 1 1 d . . .
C77 C 0.0034(9) 0.2860(5) 0.9779(4) 0.055(3) Uani 1 1 d . . .
H77 H -0.0208 0.3010 1.0139 0.066 Uiso 1 1 calc R . .
C78 C 0.0947(10) 0.2592(6) 0.9766(5) 0.061(3) Uani 1 1 d . . .
H78 H 0.1314 0.2564 1.0117 0.074 Uiso 1 1 calc R . .
C79 C 0.1299(10) 0.2374(5) 0.9241(5) 0.061(3) Uani 1 1 d . . .
H79 H 0.1911 0.2200 0.9231 0.073 Uiso 1 1 calc R . .
C80 C 0.0749(9) 0.2412(5) 0.8724(4) 0.052(3) Uani 1 1 d . . .
H80 H 0.0994 0.2258 0.8366 0.063 Uiso 1 1 calc R . .
C81 C -0.2066(10) 0.3026(5) 0.7539(4) 0.057(3) Uani 1 1 d . E .
H81A H -0.2768 0.2718 0.7467 0.069 Uiso 1 1 calc R . .
H81B H -0.1627 0.2948 0.7209 0.069 Uiso 1 1 calc R . .
C82 C -0.2243(9) 0.3692(6) 0.7590(4) 0.056(3) Uani 1 1 d . . .
C83 C -0.1619(13) 0.4230(10) 0.7393(8) 0.072(5) Uani 0.875(12) 1 d P E 1
H83 H -0.0998 0.4213 0.7187 0.086 Uiso 0.875(12) 1 calc PR E 1
S5' S -0.128(2) 0.4236(19) 0.7333(15) 0.072(12) Uani 0.125(12) 1 d P E 2
C84 C -0.1971(13) 0.4793(8) 0.7521(6) 0.089(4) Uani 1 1 d . . .
H84 H -0.1625 0.5196 0.7447 0.106 Uiso 1 1 calc R E 1
C85 C -0.2949(13) 0.4622(7) 0.7784(6) 0.087(4) Uani 1 1 d . E .
H85 H -0.3374 0.4915 0.7886 0.104 Uiso 1 1 calc R K 1
C86 C 0.5400(9) 0.0634(5) 0.5280(5) 0.060(3) Uani 1 1 d . . .
C87 C 0.5608(10) 0.0125(6) 0.5521(6) 0.069(3) Uani 1 1 d . . .
H87 H 0.6016 0.0204 0.5882 0.083 Uiso 1 1 calc R . .
C88 C 0.5220(10) -0.0509(6) 0.5238(6) 0.068(3) Uani 1 1 d . . .
C89 C 0.5844(9) 0.1308(6) 0.5584(6) 0.066(3) Uani 1 1 d . . .
H89A H 0.6364 0.1321 0.5912 0.080 Uiso 1 1 calc R . .
H89B H 0.6212 0.1570 0.5311 0.080 Uiso 1 1 calc R . .
C90 C 0.6052(12) -0.0961(8) 0.5982(7) 0.100(5) Uani 1 1 d . . .
H90A H 0.6773 -0.0707 0.5944 0.149 Uiso 1 1 calc R . .
H90B H 0.6108 -0.1373 0.6064 0.149 Uiso 1 1 calc R . .
H90C H 0.5720 -0.0753 0.6299 0.149 Uiso 1 1 calc R . .
C91 C 0.2981(8) 0.1954(5) 0.6084(4) 0.048(2) Uani 1 1 d . . .
C92 C 0.4111(8) 0.2367(5) 0.6136(4) 0.047(2) Uani 1 1 d . . .
C93 C 0.5039(8) 0.2158(5) 0.5991(4) 0.050(2) Uani 1 1 d . . .
C94 C 0.6071(8) 0.2593(5) 0.6074(5) 0.054(3) Uani 1 1 d . . .
H94 H 0.6705 0.2454 0.5990 0.065 Uiso 1 1 calc R . .
C95 C 0.6138(9) 0.3234(5) 0.6282(4) 0.056(3) Uani 1 1 d . . .
H95 H 0.6817 0.3524 0.6328 0.068 Uiso 1 1 calc R . .
C96 C 0.5211(9) 0.3440(5) 0.6420(4) 0.053(3) Uani 1 1 d . . .
H96 H 0.5261 0.3870 0.6558 0.064 Uiso 1 1 calc R . .
C97 C 0.4221(9) 0.3017(5) 0.6354(4) 0.049(2) Uani 1 1 d . . .
H97 H 0.3598 0.3160 0.6456 0.059 Uiso 1 1 calc R . .
C98 C 0.1685(10) 0.0941(6) 0.5675(6) 0.079(4) Uani 1 1 d . F .
H98A H 0.1115 0.1166 0.5773 0.095 Uiso 1 1 calc R . .
H98B H 0.1685 0.0640 0.5947 0.095 Uiso 1 1 calc R . .
C99 C 0.1450(11) 0.0586(7) 0.5052(7) 0.081(3) Uani 1 1 d U . .
C100 C 0.159(2) -0.0008(15) 0.4810(14) 0.086(8) Uani 0.577(12) 1 d PU F 1
H100 H 0.1894 -0.0243 0.5048 0.103 Uiso 0.577(12) 1 calc PR F 1
S6' S 0.1785(9) -0.0122(6) 0.4940(5) 0.086(4) Uani 0.423(12) 1 d P F 2
C101 C 0.1285(12) -0.0262(8) 0.4230(6) 0.088(4) Uani 1 1 d U . .
H101 H 0.1344 -0.0652 0.4024 0.105 Uiso 1 1 calc R F 1
C102 C 0.0873(12) 0.0208(7) 0.4030(7) 0.091(4) Uani 1 1 d U F .
H102 H 0.0595 0.0156 0.3640 0.110 Uiso 1 1 calc R L 1
C103 C 0.532(2) 0.1001(11) 0.7086(10) 0.135(8) Uani 1 1 d . . .
O38 O 0.5535(15) 0.1593(8) 0.7138(7) 0.169(6) Uani 1 1 d . . .
C105 C 0.705(2) 0.1184(12) 0.7460(12) 0.170(10) Uani 1 1 d . . .
H10K H 0.6963 0.1329 0.7872 0.204 Uiso 1 1 calc R . .
H10L H 0.7299 0.1543 0.7256 0.204 Uiso 1 1 calc R . .
C106 C 0.773(2) 0.0693(12) 0.7371(11) 0.177(11) Uani 1 1 d . . .
H10M H 0.7430 0.0344 0.7574 0.266 Uiso 1 1 calc R . .
H10N H 0.8474 0.0885 0.7525 0.266 Uiso 1 1 calc R . .
H10O H 0.7722 0.0536 0.6958 0.266 Uiso 1 1 calc R . .
C107 C 0.570(4) 0.1057(19) 0.2123(15) 0.225(18) Uani 1 1 d . . .
O40 O 0.6314(19) 0.1575(10) 0.2082(8) 0.203(9) Uani 1 1 d . . .
C109 C 0.712(3) 0.0820(16) 0.1894(14) 0.232(17) Uani 1 1 d . . .
H10P H 0.7389 0.1240 0.2129 0.278 Uiso 1 1 calc R . .
H10Q H 0.7197 0.0851 0.1480 0.278 Uiso 1 1 calc R . .
C110 C 0.770(3) 0.0340(16) 0.2088(15) 0.248(17) Uani 1 1 d . . .
H11A H 0.7263 0.0108 0.2356 0.373 Uiso 1 1 calc R . .
H11B H 0.8403 0.0558 0.2283 0.373 Uiso 1 1 calc R . .
H11C H 0.7797 0.0049 0.1750 0.373 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'
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
O8 Tb1 O3 86.8(2) . .
O8 Tb1 O5 154.0(3) . .
O3 Tb1 O5 80.9(2) . .
O8 Tb1 O14 73.4(2) . .
O3 Tb1 O14 147.0(2) . .
O5 Tb1 O14 127.0(2) . .
O8 Tb1 O16 88.0(3) . .
O3 Tb1 O16 128.3(3) . .
O5 Tb1 O16 82.1(3) . .
O14 Tb1 O16 78.0(3) . .
O8 Tb1 O10 124.6(2) . .
O3 Tb1 O10 82.8(3) . .
O5 Tb1 O10 76.5(2) . .
O14 Tb1 O10 87.1(3) . .
O16 Tb1 O10 138.6(3) . .
O8 Tb1 O17 77.4(2) . .
O3 Tb1 O17 76.8(3) . .
O5 Tb1 O17 77.6(2) . .
O14 Tb1 O17 122.2(3) . .
O16 Tb1 O17 52.0(3) . .
O10 Tb1 O17 149.1(3) . .
O8 Tb1 O11 74.4(2) . .
O3 Tb1 O11 76.4(3) . .
O5 Tb1 O11 123.8(2) . .
O14 Tb1 O11 73.1(2) . .
O16 Tb1 O11 149.4(3) . .
O10 Tb1 O11 50.2(2) . .
O17 Tb1 O11 141.8(3) . .
O8 Tb1 O13 122.1(2) . .
O3 Tb1 O13 148.4(2) . .
O5 Tb1 O13 76.9(2) . .
O14 Tb1 O13 50.2(2) . .
O16 Tb1 O13 70.4(3) . .
O10 Tb1 O13 70.4(3) . .
O17 Tb1 O13 119.2(3) . .
O11 Tb1 O13 97.7(3) . .
O21 Tb2 O26 84.4(2) . .
O21 Tb2 O23 82.2(2) . .
O26 Tb2 O23 154.7(2) . .
O21 Tb2 O34 126.8(2) . .
O26 Tb2 O34 84.0(3) . .
O23 Tb2 O34 87.0(3) . .
O21 Tb2 O29 84.6(2) . .
O26 Tb2 O29 123.2(3) . .
O23 Tb2 O29 76.7(2) . .
O34 Tb2 O29 142.5(3) . .
O21 Tb2 O31 146.4(2) . .
O26 Tb2 O31 75.4(2) . .
O23 Tb2 O31 125.6(2) . .
O34 Tb2 O31 77.9(3) . .
O29 Tb2 O31 84.5(2) . .
O21 Tb2 O35 75.3(2) . .
O26 Tb2 O35 76.0(3) . .
O23 Tb2 O35 79.9(2) . .
O34 Tb2 O35 51.6(2) . .
O29 Tb2 O35 150.9(2) . .
O31 Tb2 O35 123.6(2) . .
O21 Tb2 O32 150.7(2) . .
O26 Tb2 O32 123.3(2) . .
O23 Tb2 O32 75.2(2) . .
O34 Tb2 O32 70.8(3) . .
O29 Tb2 O32 72.4(3) . .
O31 Tb2 O32 50.5(2) . .
O35 Tb2 O32 117.7(3) . .
O21 Tb2 O28 75.0(2) . .
O26 Tb2 O28 72.9(3) . .
O23 Tb2 O28 123.5(2) . .
O34 Tb2 O28 146.8(3) . .
O29 Tb2 O28 50.5(3) . .
O31 Tb2 O28 73.5(2) . .
O35 Tb2 O28 138.5(3) . .
O32 Tb2 O28 102.2(3) . .
C11 N1 C18 124.9(9) . .
C11 N1 H1 117.5 . .
C18 N1 H1 117.5 . .
C24 N2 C23 125.5(8) . .
C24 N2 H2 117.2 . .
C23 N2 H2 117.2 . .
C40 N3 C47 124.5(9) . .
C40 N3 H3 117.8 . .
C47 N3 H3 117.8 . .
O11 N4 O12 124.5(10) . .
O11 N4 O10 117.2(9) . .
O12 N4 O10 118.2(10) . .
O15 N5 O13 123.1(8) . .
O15 N5 O14 121.3(8) . .
O13 N5 O14 115.6(8) . .
O18 N6 O17 123.2(11) . .
O18 N6 O16 121.9(11) . .
O17 N6 O16 114.9(9) . .
C62 N7 C69 126.4(8) . .
C62 N7 H7 116.8 . .
C69 N7 H7 116.8 . .
C74 N8 C81 125.4(8) . .
C74 N8 H8 117.3 . .
C81 N8 H8 117.3 . .
C91 N9 C98 123.6(9) . .
C91 N9 H9 118.2 . .
C98 N9 H9 118.2 . .
O30 N10 O28 125.8(11) . .
O30 N10 O29 120.0(10) . .
O28 N10 O29 114.2(9) . .
O33 N11 O32 123.2(9) . .
O33 N11 O31 121.8(9) . .
O32 N11 O31 115.0(8) . .
O36 N12 O35 120.9(11) . .
O36 N12 O34 122.1(10) . .
O35 N12 O34 117.0(9) . .
C2 O1 C9 119.4(10) . .
C5 O2 C10 116.9(10) . .
C11 O3 Tb1 164.7(7) . .
C13 O4 C7 117.8(7) . .
C24 O5 Tb1 162.5(7) . .
C26 O6 C8 118.3(7) . .
C37 O7 C39 118.5(10) . .
C40 O8 Tb1 176.7(7) . .
C42 O9 C38 117.0(8) . .
N4 O10 Tb1 97.4(6) . .
N4 O11 Tb1 95.1(6) . .
N5 O13 Tb1 94.3(6) . .
N5 O14 Tb1 99.9(5) . .
N6 O16 Tb1 96.6(6) . .
N6 O17 Tb1 95.8(6) . .
C53 O19 C60 117.5(10) . .
C56 O20 C61 117.3(10) . .
C62 O21 Tb2 165.0(7) . .
C64 O22 C58 118.3(7) . .
C74 O23 Tb2 164.2(7) . .
C76 O24 C59 119.5(7) 1_655 .
C88 O25 C90 119.9(11) . .
C91 O26 Tb2 175.5(7) . .
C93 O27 C89 118.6(9) . .
N10 O28 Tb2 95.7(6) . .
N10 O29 Tb2 99.6(6) . .
N11 O31 Tb2 99.0(5) . .
N11 O32 Tb2 95.5(5) . .
N12 O34 Tb2 97.1(6) . .
N12 O35 Tb2 94.1(6) . .
C103 O37 C105 109.9(19) . .
C103 C104 H10A 109.5 . .
C103 C104 H10B 109.5 . .
H10A C104 H10B 109.5 . .
C103 C104 H10C 109.5 . .
H10A C104 H10C 109.5 . .
H10B C104 H10C 109.5 . .
C107 O39 C109 97(3) . .
C107 C108 H10D 109.5 . .
C107 C108 H10E 109.5 . .
H10D C108 H10E 109.5 . .
C107 C108 H10F 109.5 . .
H10D C108 H10F 109.5 . .
H10E C108 H10F 109.5 . .
C22 S1 C19 93.0(9) . .
C34 S2 C31 91.3(8) . .
C51 S3 C48 92.6(6) . .
C73 S4 C70 93.7(7) . .
C85 S5 C82 92.0(7) . .
C102 S6 C99 90.8(8) . .
C19 C20' C22 117(10) . .
C19 C20' H20' 121.7 . .
C22 C20' H20' 121.7 . .
C31 C32' C34 112(9) . .
C31 C32' H32' 124.2 . .
C34 C32' H32' 124.2 . .
C48 C49' C51 124(6) . .
C48 C49' H49' 118.2 . .
C51 C49' H49' 118.2 . .
C70 C71' C73 121(3) . .
C70 C71' H71' 119.3 . .
C73 C71' H71' 119.3 . .
C82 C83' C85 116(10) . .
C82 C83' H83' 122.2 . .
C85 C83' H83' 122.2 . .
C99 C10A C102 119(3) . .
C99 C10A H10G 120.4 . .
C102 C10A H10G 120.4 . .
C2 C1 C6 120.5(10) . .
C2 C1 C7 120.2(9) . .
C6 C1 C7 119.2(10) . .
O1 C2 C1 115.5(10) . .
O1 C2 C3 124.4(11) . .
C1 C2 C3 120.1(11) . .
C4 C3 C2 120.0(12) . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C5 C4 C3 119.7(10) . .
C5 C4 C8 120.7(10) . 1_455
C3 C4 C8 119.6(11) . 1_455
C4 C5 C6 121.1(10) . .
C4 C5 O2 116.1(9) . .
C6 C5 O2 122.8(11) . .
C5 C6 C1 118.6(11) . .
C5 C6 H6 120.7 . .
C1 C6 H6 120.7 . .
O4 C7 C1 108.4(8) . .
O4 C7 H7A 110.0 . .
C1 C7 H7A 110.0 . .
O4 C7 H7B 110.0 . .
C1 C7 H7B 110.0 . .
H7A C7 H7B 108.4 . .
O6 C8 C4 107.8(8) . 1_655
O6 C8 H8A 110.2 . .
C4 C8 H8A 110.2 1_655 .
O6 C8 H8B 110.2 . .
C4 C8 H8B 110.2 1_655 .
H8A C8 H8B 108.5 . .
O1 C9 H9A 109.5 . .
O1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O2 C10 H10H 109.5 . .
O2 C10 H10I 109.5 . .
H10H C10 H10I 109.5 . .
O2 C10 H10J 109.5 . .
H10H C10 H10J 109.5 . .
H10I C10 H10J 109.5 . .
O3 C11 N1 121.1(9) . .
O3 C11 C12 119.1(8) . .
N1 C11 C12 119.7(9) . .
C17 C12 C13 118.4(9) . .
C17 C12 C11 117.1(8) . .
C13 C12 C11 124.4(8) . .
O4 C13 C12 118.7(8) . .
O4 C13 C14 122.5(9) . .
C12 C13 C14 118.8(9) . .
C15 C14 C13 120.1(10) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 121.7(10) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C17 C16 C15 118.5(10) . .
C17 C16 H16 120.8 . .
C15 C16 H16 120.8 . .
C16 C17 C12 122.6(9) . .
C16 C17 H17 118.7 . .
C12 C17 H17 118.7 . .
N1 C18 C19 112.2(9) . .
N1 C18 H18A 109.2 . .
C19 C18 H18A 109.2 . .
N1 C18 H18B 109.2 . .
C19 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
C20 C19 C20' 93(8) . .
C20 C19 C18 132.4(14) . .
C20' C19 C18 135(8) . .
C20 C19 S1 104.6(12) . .
C20' C19 S1 12(8) . .
C18 C19 S1 123.0(11) . .
C20 C19 S1' 15.1(14) . .
C20' C19 S1' 108(8) . .
C18 C19 S1' 117.3(14) . .
S1 C19 S1' 119.6(14) . .
C21 C20 C19 123.4(18) . .
C21 C20 H20 118.3 . .
C19 C20 H20 118.3 . .
C21 S1' C19 93.4(17) . .
C20 C21 C22 100.2(17) . .
C20 C21 S1' 15.0(19) . .
C22 C21 S1' 115(2) . .
C20 C21 H21 129.9 . .
C22 C21 H21 129.9 . .
S1' C21 H21 115.0 . .
C21 C22 C20' 106(6) . .
C21 C22 S1 118.6(13) . .
C20' C22 S1 12(6) . .
C21 C22 H22 120.7 . .
C20' C22 H22 132.8 . .
S1 C22 H22 120.7 . .
N2 C23 C31 110.6(9) . .
N2 C23 H23A 109.5 . .
C31 C23 H23A 109.5 . .
N2 C23 H23B 109.5 . .
C31 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
O5 C24 N2 121.6(9) . .
O5 C24 C25 120.9(9) . .
N2 C24 C25 117.5(8) . .
C26 C25 C30 117.8(9) . .
C26 C25 C24 126.1(9) . .
C30 C25 C24 115.8(8) . .
O6 C26 C27 122.3(9) . .
O6 C26 C25 117.8(8) . .
C27 C26 C25 119.8(9) . .
C28 C27 C26 120.1(9) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C29 C28 C27 120.6(11) . .
C29 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C28 C29 C30 120.6(11) . .
C28 C29 H29 119.7 . .
C30 C29 H29 119.7 . .
C29 C30 C25 121.1(10) . .
C29 C30 H30 119.5 . .
C25 C30 H30 119.5 . .
C32 C31 C32' 103(6) . .
C32 C31 C23 130.0(12) . .
C32' C31 C23 127(6) . .
C32 C31 S2 111.4(11) . .
C32' C31 S2 9(6) . .
C23 C31 S2 118.5(10) . .
C32 C31 S2' 12.7(10) . .
C32' C31 S2' 114(6) . .
C23 C31 S2' 118.6(11) . .
S2 C31 S2' 122.9(11) . .
C31 C32 C33 112.7(14) . .
C31 C32 H32 123.6 . .
C33 C32 H32 123.6 . .
C33 S2' C31 86.9(10) . .
C34 C33 C32 107.0(16) . .
C34 C33 S2' 121.5(16) . .
C32 C33 S2' 15.5(8) . .
C34 C33 H33 126.5 . .
C32 C33 H33 126.5 . .
S2' C33 H33 111.8 . .
C33 C34 C32' 106(4) . .
C33 C34 S2 117.2(13) . .
C32' C34 S2 12(4) . .
C33 C34 H34 121.4 . .
C32' C34 H34 133.0 . .
S2 C34 H34 121.4 . .
C36 C35 C37 117.4(10) . 2_455
C36 C35 C38 120.9(10) . .
C37 C35 C38 121.2(10) 2_455 .
C35 C36 C37 123.5(11) . .
C35 C36 H36 118.3 . .
C37 C36 H36 118.3 . .
O7 C37 C36 123.7(11) . .
O7 C37 C35 117.1(10) . 2_455
C36 C37 C35 119.2(10) . 2_455
O9 C38 C35 109.2(8) . .
O9 C38 H38A 109.8 . .
C35 C38 H38A 109.8 . .
O9 C38 H38B 109.8 . .
C35 C38 H38B 109.8 . .
H38A C38 H38B 108.3 . .
O7 C39 H39A 109.5 . .
O7 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
O7 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O8 C40 N3 122.5(9) . .
O8 C40 C41 118.4(8) . .
N3 C40 C41 118.9(8) . .
C42 C41 C46 118.5(9) . .
C42 C41 C40 124.2(9) . .
C46 C41 C40 117.3(8) . .
O9 C42 C41 117.6(8) . .
O9 C42 C43 122.6(9) . .
C41 C42 C43 119.8(9) . .
C44 C43 C42 119.5(10) . .
C44 C43 H43 120.2 . .
C42 C43 H43 120.2 . .
C45 C44 C43 120.5(10) . .
C45 C44 H44 119.7 . .
C43 C44 H44 119.7 . .
C44 C45 C46 121.1(10) . .
C44 C45 H45 119.5 . .
C46 C45 H45 119.5 . .
C45 C46 C41 120.6(10) . .
C45 C46 H46 119.7 . .
C41 C46 H46 119.7 . .
N3 C47 C48 114.6(9) . .
N3 C47 H47A 108.6 . .
C48 C47 H47A 108.6 . .
N3 C47 H47B 108.6 . .
C48 C47 H47B 108.6 . .
H47A C47 H47B 107.6 . .
C49' C48 C49 95(4) . .
C49' C48 C47 136(4) . .
C49 C48 C47 129.8(11) . .
C49' C48 S3' 108(4) . .
C49 C48 S3' 13.7(13) . .
C47 C48 S3' 116.3(11) . .
C49' C48 S3 15(4) . .
C49 C48 S3 109.5(9) . .
C47 C48 S3 120.7(8) . .
S3' C48 S3 123.0(11) . .
C50 C49 C48 114.1(13) . .
C50 C49 H49 123.0 . .
C48 C49 H49 123.0 . .
C48 S3' C50 88.0(11) . .
C51 C50 C49 110.7(14) . .
C51 C50 S3' 123.5(15) . .
C49 C50 S3' 13.0(13) . .
C51 C50 H50 124.7 . .
C49 C50 H50 124.7 . .
S3' C50 H50 111.8 . .
C50 C51 C49' 97(3) . .
C50 C51 S3 112.9(11) . .
C49' C51 S3 16(3) . .
C50 C51 H51 123.5 . .
C49' C51 H51 139.6 . .
S3 C51 H51 123.5 . .
C53 C52 C57 119.0(9) . .
C53 C52 C58 119.8(10) . .
C57 C52 C58 121.1(10) . .
O19 C53 C52 115.6(9) . .
O19 C53 C54 125.9(11) . .
C52 C53 C54 118.5(10) . .
C55 C54 C53 121.9(12) . .
C55 C54 H54 119.1 . .
C53 C54 H54 119.1 . .
C56 C55 C54 118.4(10) . .
C56 C55 C59 122.7(11) . .
C54 C55 C59 118.9(11) . .
C55 C56 O20 116.3(10) . .
C55 C56 C57 121.3(11) . .
O20 C56 C57 122.4(12) . .
C56 C57 C52 120.8(12) . .
C56 C57 H57 119.6 . .
C52 C57 H57 119.6 . .
O22 C58 C52 108.2(7) . .
O22 C58 H58A 110.1 . .
C52 C58 H58A 110.1 . .
O22 C58 H58B 110.1 . .
C52 C58 H58B 110.1 . .
H58A C58 H58B 108.4 . .
O24 C59 C55 108.8(8) . .
O24 C59 H59A 109.9 . .
C55 C59 H59A 109.9 . .
O24 C59 H59B 109.9 . .
C55 C59 H59B 109.9 . .
H59A C59 H59B 108.3 . .
O19 C60 H60A 109.5 . .
O19 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
O19 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O20 C61 H61A 109.5 . .
O20 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
O20 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O21 C62 N7 120.1(8) . .
O21 C62 C63 118.9(8) . .
N7 C62 C63 121.0(8) . .
C68 C63 C64 119.1(8) . .
C68 C63 C62 116.6(8) . .
C64 C63 C62 124.3(8) . .
O22 C64 C65 121.8(9) . .
O22 C64 C63 118.4(8) . .
C65 C64 C63 119.8(9) . .
C66 C65 C64 119.3(9) . .
C66 C65 H65 120.3 . .
C64 C65 H65 120.3 . .
C67 C66 C65 120.6(10) . .
C67 C66 H66 119.7 . .
C65 C66 H66 119.7 . .
C66 C67 C68 120.0(10) . .
C66 C67 H67 120.0 . .
C68 C67 H67 120.0 . .
C63 C68 C67 121.2(9) . .
C63 C68 H68 119.4 . .
C67 C68 H68 119.4 . .
N7 C69 C70 113.8(8) . .
N7 C69 H69A 108.8 . .
C70 C69 H69A 108.8 . .
N7 C69 H69B 108.8 . .
C70 C69 H69B 108.8 . .
H69A C69 H69B 107.7 . .
C71' C70 C71 93.8(19) . .
C71' C70 C69 133.5(19) . .
C71 C70 C69 132.4(14) . .
C71' C70 S4' 106.4(17) . .
C71 C70 S4' 12.6(11) . .
C69 C70 S4' 120.0(10) . .
C71' C70 S4 13.7(16) . .
C71 C70 S4 107.0(12) . .
C69 C70 S4 120.5(9) . .
S4' C70 S4 119.5(8) . .
C72 C71 C70 117.1(19) . .
C72 C71 H71 121.5 . .
C70 C71 H71 121.4 . .
C72 S4' C70 91.7(8) . .
C73 C72 C71 106.8(15) . .
C73 C72 S4' 119.7(11) . .
C71 C72 S4' 13.0(14) . .
C73 C72 H72 126.6 . .
C71 C72 H72 126.6 . .
S4' C72 H72 113.7 . .
C72 C73 C71' 100.4(18) . .
C72 C73 S4 115.4(10) . .
C71' C73 S4 15.4(15) . .
C72 C73 H73 122.3 . .
C71' C73 H73 137.1 . .
S4 C73 H73 122.3 . .
O23 C74 N8 121.8(8) . .
O23 C74 C75 119.4(8) . .
N8 C74 C75 118.8(8) . .
C80 C75 C76 118.6(8) . .
C80 C75 C74 116.1(8) . .
C76 C75 C74 125.3(8) . .
O24 C76 C75 119.5(8) 1_455 .
O24 C76 C77 120.6(8) 1_455 .
C75 C76 C77 119.9(9) . .
C76 C77 C78 119.9(10) . .
C76 C77 H77 120.1 . .
C78 C77 H77 120.1 . .
C79 C78 C77 119.9(9) . .
C79 C78 H78 120.0 . .
C77 C78 H78 120.0 . .
C78 C79 C80 119.9(10) . .
C78 C79 H79 120.1 . .
C80 C79 H79 120.1 . .
C79 C80 C75 121.9(9) . .
C79 C80 H80 119.1 . .
C75 C80 H80 119.1 . .
N8 C81 C82 109.7(8) . .
N8 C81 H81A 109.7 . .
C82 C81 H81A 109.7 . .
N8 C81 H81B 109.7 . .
C82 C81 H81B 109.7 . .
H81A C81 H81B 108.2 . .
C83 C82 C83' 98(6) . .
C83 C82 C81 129.7(12) . .
C83' C82 C81 133(7) . .
C83 C82 S5 108.7(10) . .
C83' C82 S5 11(7) . .
C81 C82 S5 121.6(10) . .
C83 C82 S5' 13.3(14) . .
C83' C82 S5' 111(7) . .
C81 C82 S5' 116.7(14) . .
S5 C82 S5' 121.7(13) . .
C84 C83 C82 116.7(14) . .
C84 C83 H83 121.7 . .
C82 C83 H83 121.7 . .
C84 S5' C82 90.4(15) . .
C85 C84 C83 105.1(15) . .
C85 C84 S5' 118.4(19) . .
C83 C84 S5' 13.6(18) . .
C85 C84 H84 127.5 . .
C83 C84 H84 127.5 . .
S5' C84 H84 114.0 . .
C84 C85 C83' 105(5) . .
C84 C85 S5 117.4(12) . .
C83' C85 S5 13(5) . .
C84 C85 H85 121.3 . .
C83' C85 H85 133.8 . .
S5 C85 H85 121.3 . .
C88 C86 C87 118.3(11) 2_656 .
C88 C86 C89 120.6(11) 2_656 .
C87 C86 C89 121.1(12) . .
C86 C87 C88 121.9(12) . .
C86 C87 H87 119.0 . .
C88 C87 H87 119.0 . .
C86 C88 O25 115.2(11) 2_656 .
C86 C88 C87 119.8(12) 2_656 .
O25 C88 C87 125.0(12) . .
O27 C89 C86 106.1(9) . .
O27 C89 H89A 110.5 . .
C86 C89 H89A 110.5 . .
O27 C89 H89B 110.5 . .
C86 C89 H89B 110.5 . .
H89A C89 H89B 108.7 . .
O25 C90 H90A 109.5 . .
O25 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
O25 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
O26 C91 N9 120.3(10) . .
O26 C91 C92 120.4(9) . .
N9 C91 C92 119.3(9) . .
C93 C92 C97 118.7(10) . .
C93 C92 C91 124.9(9) . .
C97 C92 C91 116.3(9) . .
O27 C93 C92 117.1(9) . .
O27 C93 C94 123.1(9) . .
C92 C93 C94 119.7(9) . .
C95 C94 C93 119.5(10) . .
C95 C94 H94 120.2 . .
C93 C94 H94 120.2 . .
C96 C95 C94 120.5(10) . .
C96 C95 H95 119.7 . .
C94 C95 H95 119.7 . .
C97 C96 C95 119.8(10) . .
C97 C96 H96 120.1 . .
C95 C96 H96 120.1 . .
C96 C97 C92 121.7(10) . .
C96 C97 H97 119.2 . .
C92 C97 H97 119.2 . .
N9 C98 C99 110.1(11) . .
N9 C98 H98A 109.6 . .
C99 C98 H98A 109.6 . .
N9 C98 H98B 109.6 . .
C99 C98 H98B 109.6 . .
H98A C98 H98B 108.2 . .
C100 C99 C10A 92(2) . .
C100 C99 C98 130.7(17) . .
C10A C99 C98 137(2) . .
C100 C99 S6' 15.6(13) . .
C10A C99 S6' 108(2) . .
C98 C99 S6' 115.2(11) . .
C100 C99 S6 105.9(15) . .
C10A C99 S6 13.5(19) . .
C98 C99 S6 123.4(11) . .
S6' C99 S6 121.4(10) . .
C101 C100 C99 122(2) . .
C101 C100 H100 119.0 . .
C99 C100 H100 119.0 . .
C99 S6' C101 91.5(9) . .
C100 C101 C102 102.2(17) . .
C100 C101 S6' 15.0(14) . .
C102 C101 S6' 117.1(13) . .
C100 C101 H101 128.9 . .
C102 C101 H101 128.9 . .
S6' C101 H101 114.0 . .
C101 C102 C10A 104(2) . .
C101 C102 S6 119.2(13) . .
C10A C102 S6 15.1(19) . .
C101 C102 H102 120.4 . .
C10A C102 H102 135.5 . .
S6 C102 H102 120.4 . .
O38 C103 O37 119(2) . .
O38 C103 C104 118(2) . .
O37 C103 C104 123(2) . .
O37 C105 C106 90.8(18) . .
O37 C105 H10K 113.5 . .
C106 C105 H10K 113.5 . .
O37 C105 H10L 113.5 . .
C106 C105 H10L 113.5 . .
H10K C105 H10L 110.8 . .
C105 C106 H10M 109.5 . .
C105 C106 H10N 109.5 . .
H10M C106 H10N 109.5 . .
C105 C106 H10O 109.5 . .
H10M C106 H10O 109.5 . .
H10N C106 H10O 109.5 . .
O40 C107 O39 121(4) . .
O40 C107 C108 118(4) . .
O39 C107 C108 120(4) . .
O40 C107 C109 77(3) . .
O39 C107 C109 44(2) . .
C108 C107 C109 165(3) . .
O39 C109 C110 100(2) . .
O39 C109 C107 38.5(16) . .
C110 C109 C107 132(3) . .
O39 C109 H10P 111.7 . .
C110 C109 H10P 111.7 . .
C107 C109 H10P 78.0 . .
O39 C109 H10Q 111.7 . .
C110 C109 H10Q 111.7 . .
C107 C109 H10Q 108.2 . .
H10P C109 H10Q 109.5 . .
C109 C110 H11A 109.5 . .
C109 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
C109 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O8 2.303(6) .
Tb1 O3 2.313(6) .
Tb1 O5 2.331(6) .
Tb1 O14 2.428(7) .
Tb1 O16 2.429(8) .
Tb1 O10 2.447(7) .
Tb1 O17 2.447(7) .
Tb1 O11 2.529(7) .
Tb1 O13 2.547(8) .
Tb2 O21 2.301(6) .
Tb2 O26 2.314(6) .
Tb2 O23 2.327(6) .
Tb2 O34 2.410(7) .
Tb2 O29 2.432(7) .
Tb2 O31 2.434(7) .
Tb2 O35 2.488(7) .
Tb2 O32 2.509(7) .
Tb2 O28 2.539(8) .
N1 C11 1.308(12) .
N1 C18 1.458(14) .
N1 H1 0.8600 .
N2 C24 1.315(12) .
N2 C23 1.480(13) .
N2 H2 0.8600 .
N3 C40 1.311(12) .
N3 C47 1.457(12) .
N3 H3 0.8600 .
N4 O11 1.207(11) .
N4 O12 1.233(11) .
N4 O10 1.267(11) .
N5 O15 1.201(10) .
N5 O13 1.243(10) .
N5 O14 1.254(10) .
N6 O18 1.189(12) .
N6 O17 1.267(11) .
N6 O16 1.268(12) .
N7 C62 1.300(12) .
N7 C69 1.450(12) .
N7 H7 0.8600 .
N8 C74 1.304(12) .
N8 C81 1.462(12) .
N8 H8 0.8600 .
N9 C91 1.314(12) .
N9 C98 1.473(15) .
N9 H9 0.8600 .
N10 O30 1.192(11) .
N10 O28 1.240(11) .
N10 O29 1.286(11) .
N11 O33 1.192(10) .
N11 O32 1.248(10) .
N11 O31 1.253(10) .
N12 O36 1.221(12) .
N12 O35 1.239(11) .
N12 O34 1.262(11) .
O1 C2 1.370(13) .
O1 C9 1.374(14) .
O2 C5 1.394(13) .
O2 C10 1.410(16) .
O3 C11 1.236(11) .
O4 C13 1.331(11) .
O4 C7 1.455(11) .
O5 C24 1.231(11) .
O6 C26 1.349(12) .
O6 C8 1.442(11) .
O7 C37 1.354(13) .
O7 C39 1.392(15) .
O8 C40 1.246(11) .
O9 C42 1.372(12) .
O9 C38 1.461(11) .
O19 C53 1.335(13) .
O19 C60 1.429(15) .
O20 C56 1.375(14) .
O20 C61 1.394(18) .
O21 C62 1.239(10) .
O22 C64 1.344(11) .
O22 C58 1.434(11) .
O23 C74 1.247(10) .
O24 C76 1.362(11) 1_655
O24 C59 1.461(12) .
O25 C88 1.373(14) .
O25 C90 1.411(16) .
O26 C91 1.230(11) .
O27 C93 1.342(12) .
O27 C89 1.444(12) .
O37 C103 1.28(2) .
O37 C105 1.44(3) .
C104 C103 1.46(3) .
C104 H10A 0.9600 .
C104 H10B 0.9600 .
C104 H10C 0.9600 .
O39 C107 1.27(4) .
O39 C109 1.43(4) .
C108 C107 1.48(4) .
C108 H10D 0.9600 .
C108 H10E 0.9600 .
C108 H10F 0.9600 .
S1 C22 1.64(2) .
S1 C19 1.654(16) .
S2 C34 1.58(2) .
S2 C31 1.668(13) .
S3 C51 1.671(14) .
S3 C48 1.705(10) .
S4 C73 1.638(15) .
S4 C70 1.693(14) .
S5 C85 1.635(17) .
S5 C82 1.676(12) .
S6 C102 1.661(18) .
S6 C99 1.707(18) .
C20' C19 1.40(15) .
C20' C22 1.4(2) .
C20' H20' 0.9300 .
C32' C31 1.40(10) .
C32' C34 1.41(14) .
C32' H32' 0.9300 .
C49' C48 1.38(8) .
C49' C51 1.39(9) .
C49' H49' 0.9300 .
C71' C70 1.39(4) .
C71' C73 1.39(4) .
C71' H71' 0.9300 .
C83' C82 1.40(13) .
C83' C85 1.41(16) .
C83' H83' 0.9300 .
C10A C99 1.39(5) .
C10A C102 1.39(5) .
C10A H10G 0.9300 .
C1 C2 1.376(15) .
C1 C6 1.389(15) .
C1 C7 1.507(13) .
C2 C3 1.383(16) .
C3 C4 1.379(16) .
C3 H3A 0.9300 .
C4 C5 1.374(16) .
C4 C8 1.508(14) 1_455
C5 C6 1.389(15) .
C6 H6 0.9300 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C4 1.508(15) 1_655
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10H 0.9600 .
C10 H10I 0.9600 .
C10 H10J 0.9600 .
C11 C12 1.511(13) .
C12 C17 1.385(13) .
C12 C13 1.413(13) .
C13 C14 1.418(14) .
C14 C15 1.348(14) .
C14 H14 0.9300 .
C15 C16 1.395(14) .
C15 H15 0.9300 .
C16 C17 1.366(14) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.498(17) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.39(3) .
C19 S1' 1.68(4) .
C20 C21 1.37(2) .
C20 H20 0.9300 .
S1' C21 1.66(4) .
C21 C22 1.38(2) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C31 1.523(17) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.504(13) .
C25 C26 1.404(13) .
C25 C30 1.404(14) .
C26 C27 1.383(14) .
C27 C28 1.383(15) .
C27 H27 0.9300 .
C28 C29 1.353(15) .
C28 H28 0.9300 .
C29 C30 1.360(15) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.37(2) .
C31 S2' 1.71(2) .
C32 C33 1.39(2) .
C32 H32 0.9300 .
S2' C33 1.63(2) .
C33 C34 1.38(2) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C36 1.380(15) .
C35 C37 1.401(15) 2_455
C35 C38 1.483(15) .
C36 C37 1.401(16) .
C36 H36 0.9300 .
C37 C35 1.401(15) 2_455
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 C41 1.509(13) .
C41 C42 1.389(13) .
C41 C46 1.398(13) .
C42 C43 1.403(13) .
C43 C44 1.389(15) .
C43 H43 0.9300 .
C44 C45 1.337(16) .
C44 H44 0.9300 .
C45 C46 1.375(13) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C48 1.463(15) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.39(2) .
C48 S3' 1.67(3) .
C49 C50 1.39(2) .
C49 H49 0.9300 .
S3' C50 1.68(3) .
C50 C51 1.381(18) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 C53 1.390(15) .
C52 C57 1.405(15) .
C52 C58 1.462(13) .
C53 C54 1.422(15) .
C54 C55 1.387(16) .
C54 H54 0.9300 .
C55 C56 1.370(16) .
C55 C59 1.465(14) .
C56 C57 1.385(14) .
C57 H57 0.9300 .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 C63 1.505(12) .
C63 C68 1.375(13) .
C63 C64 1.398(13) .
C64 C65 1.398(13) .
C65 C66 1.389(14) .
C65 H65 0.9300 .
C66 C67 1.364(14) .
C66 H66 0.9300 .
C67 C68 1.377(13) .
C67 H67 0.9300 .
C68 H68 0.9300 .
C69 C70 1.484(14) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.40(3) .
C70 S4' 1.669(17) .
C71 C72 1.39(3) .
C71 H71 0.9300 .
S4' C72 1.651(15) .
C72 C73 1.383(18) .
C72 H72 0.9300 .
C73 H73 0.9300 .
C74 C75 1.515(12) .
C75 C80 1.379(13) .
C75 C76 1.384(12) .
C76 O24 1.362(11) 1_455
C76 C77 1.393(13) .
C77 C78 1.396(14) .
C77 H77 0.9300 .
C78 C79 1.358(14) .
C78 H78 0.9300 .
C79 C80 1.374(14) .
C79 H79 0.9300 .
C80 H80 0.9300 .
C81 C82 1.506(15) .
C81 H81A 0.9700 .
C81 H81B 0.9700 .
C82 C83 1.40(2) .
C82 S5' 1.68(4) .
C83 C84 1.39(2) .
C83 H83 0.9300 .
S5' C84 1.66(4) .
C84 C85 1.38(2) .
C84 H84 0.9300 .
C85 H85 0.9300 .
C86 C88 1.354(17) 2_656
C86 C87 1.380(16) .
C86 C89 1.500(16) .
C87 C88 1.407(16) .
C87 H87 0.9300 .
C88 C86 1.354(17) 2_656
C89 H89A 0.9700 .
C89 H89B 0.9700 .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C91 C92 1.484(14) .
C92 C93 1.377(14) .
C92 C97 1.405(14) .
C93 C94 1.406(14) .
C94 C95 1.389(15) .
C94 H94 0.9300 .
C95 C96 1.369(15) .
C95 H95 0.9300 .
C96 C97 1.355(14) .
C96 H96 0.9300 .
C97 H97 0.9300 .
C98 C99 1.507(18) .
C98 H98A 0.9700 .
C98 H98B 0.9700 .
C99 C100 1.38(3) .
C99 S6' 1.677(18) .
C100 C101 1.37(3) .
C100 H100 0.9300 .
S6' C101 1.684(18) .
C101 C102 1.37(2) .
C101 H101 0.9300 .
C102 H102 0.9300 .
C103 O38 1.24(2) .
C105 C106 1.51(3) .
C105 H10K 0.9700 .
C105 H10L 0.9700 .
C106 H10M 0.9600 .
C106 H10N 0.9600 .
C106 H10O 0.9600 .
C107 O40 1.23(4) .
C107 C109 2.03(5) .
C109 C110 1.51(4) .
C109 H10P 0.9700 .
C109 H10Q 0.9700 .
C110 H11A 0.9600 .
C110 H11B 0.9600 .
C110 H11C 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O8 Tb1 O3 C11 127(2) . . . .
O5 Tb1 O3 C11 -30(2) . . . .
O14 Tb1 O3 C11 179(2) . . . .
O16 Tb1 O3 C11 42(3) . . . .
O10 Tb1 O3 C11 -108(2) . . . .
O17 Tb1 O3 C11 49(2) . . . .
O11 Tb1 O3 C11 -158(2) . . . .
O13 Tb1 O3 C11 -76(3) . . . .
O8 Tb1 O5 C24 -101(2) . . . .
O3 Tb1 O5 C24 -39(2) . . . .
O14 Tb1 O5 C24 122(2) . . . .
O16 Tb1 O5 C24 -170(2) . . . .
O10 Tb1 O5 C24 46(2) . . . .
O17 Tb1 O5 C24 -117(2) . . . .
O11 Tb1 O5 C24 28(2) . . . .
O13 Tb1 O5 C24 119(2) . . . .
O3 Tb1 O8 C40 90(12) . . . .
O5 Tb1 O8 C40 152(11) . . . .
O14 Tb1 O8 C40 -63(12) . . . .
O16 Tb1 O8 C40 -141(12) . . . .
O10 Tb1 O8 C40 12(12) . . . .
O17 Tb1 O8 C40 168(12) . . . .
O11 Tb1 O8 C40 14(12) . . . .
O13 Tb1 O8 C40 -76(12) . . . .
O11 N4 O10 Tb1 1.7(9) . . . .
O12 N4 O10 Tb1 -177.0(8) . . . .
O8 Tb1 O10 N4 1.7(7) . . . .
O3 Tb1 O10 N4 -79.2(6) . . . .
O5 Tb1 O10 N4 -161.5(6) . . . .
O14 Tb1 O10 N4 69.3(6) . . . .
O16 Tb1 O10 N4 137.5(6) . . . .
O17 Tb1 O10 N4 -127.8(6) . . . .
O11 Tb1 O10 N4 -0.9(5) . . . .
O13 Tb1 O10 N4 117.8(6) . . . .
O12 N4 O11 Tb1 177.0(9) . . . .
O10 N4 O11 Tb1 -1.6(9) . . . .
O8 Tb1 O11 N4 -176.7(6) . . . .
O3 Tb1 O11 N4 92.9(6) . . . .
O5 Tb1 O11 N4 23.8(7) . . . .
O14 Tb1 O11 N4 -99.7(6) . . . .
O16 Tb1 O11 N4 -119.6(7) . . . .
O10 Tb1 O11 N4 1.0(5) . . . .
O17 Tb1 O11 N4 139.4(6) . . . .
O13 Tb1 O11 N4 -55.5(6) . . . .
O15 N5 O13 Tb1 -179.5(9) . . . .
O14 N5 O13 Tb1 -0.5(9) . . . .
O8 Tb1 O13 N5 16.4(7) . . . .
O3 Tb1 O13 N5 -136.5(6) . . . .
O5 Tb1 O13 N5 177.0(7) . . . .
O14 Tb1 O13 N5 0.3(5) . . . .
O16 Tb1 O13 N5 90.8(6) . . . .
O10 Tb1 O13 N5 -102.9(6) . . . .
O17 Tb1 O13 N5 109.5(6) . . . .
O11 Tb1 O13 N5 -60.0(6) . . . .
O15 N5 O14 Tb1 179.6(9) . . . .
O13 N5 O14 Tb1 0.5(9) . . . .
O8 Tb1 O14 N5 -166.1(6) . . . .
O3 Tb1 O14 N5 138.5(6) . . . .
O5 Tb1 O14 N5 -4.3(7) . . . .
O16 Tb1 O14 N5 -74.7(6) . . . .
O10 Tb1 O14 N5 66.4(6) . . . .
O17 Tb1 O14 N5 -103.3(6) . . . .
O11 Tb1 O14 N5 115.5(6) . . . .
O13 Tb1 O14 N5 -0.3(5) . . . .
O18 N6 O16 Tb1 -174.2(10) . . . .
O17 N6 O16 Tb1 8.7(9) . . . .
O8 Tb1 O16 N6 -80.7(6) . . . .
O3 Tb1 O16 N6 3.5(8) . . . .
O5 Tb1 O16 N6 75.2(6) . . . .
O14 Tb1 O16 N6 -154.2(7) . . . .
O10 Tb1 O16 N6 134.3(6) . . . .
O17 Tb1 O16 N6 -5.2(6) . . . .
O11 Tb1 O16 N6 -134.8(6) . . . .
O13 Tb1 O16 N6 154.0(7) . . . .
O18 N6 O17 Tb1 174.3(10) . . . .
O16 N6 O17 Tb1 -8.7(9) . . . .
O8 Tb1 O17 N6 102.6(6) . . . .
O3 Tb1 O17 N6 -167.8(6) . . . .
O5 Tb1 O17 N6 -84.4(6) . . . .
O14 Tb1 O17 N6 41.7(6) . . . .
O16 Tb1 O17 N6 5.2(5) . . . .
O10 Tb1 O17 N6 -118.0(7) . . . .
O11 Tb1 O17 N6 145.8(5) . . . .
O13 Tb1 O17 N6 -17.3(6) . . . .
O26 Tb2 O21 C62 -127(2) . . . .
O23 Tb2 O21 C62 31(2) . . . .
O34 Tb2 O21 C62 -49(2) . . . .
O29 Tb2 O21 C62 109(2) . . . .
O31 Tb2 O21 C62 -180(100) . . . .
O35 Tb2 O21 C62 -50(2) . . . .
O32 Tb2 O21 C62 71(2) . . . .
O28 Tb2 O21 C62 159(2) . . . .
O21 Tb2 O23 C74 38(2) . . . .
O26 Tb2 O23 C74 97(2) . . . .
O34 Tb2 O23 C74 166(2) . . . .
O29 Tb2 O23 C74 -48(2) . . . .
O31 Tb2 O23 C74 -121(2) . . . .
O35 Tb2 O23 C74 114(2) . . . .
O32 Tb2 O23 C74 -123(2) . . . .
O28 Tb2 O23 C74 -28(2) . . . .
O21 Tb2 O26 C91 168(9) . . . .
O23 Tb2 O26 C91 109(9) . . . .
O34 Tb2 O26 C91 40(9) . . . .
O29 Tb2 O26 C91 -113(9) . . . .
O31 Tb2 O26 C91 -39(9) . . . .
O35 Tb2 O26 C91 91(9) . . . .
O32 Tb2 O26 C91 -23(9) . . . .
O28 Tb2 O26 C91 -116(9) . . . .
O30 N10 O28 Tb2 179.3(11) . . . .
O29 N10 O28 Tb2 0.2(9) . . . .
O21 Tb2 O28 N10 -95.5(6) . . . .
O26 Tb2 O28 N10 175.9(6) . . . .
O23 Tb2 O28 N10 -25.7(7) . . . .
O34 Tb2 O28 N10 127.9(6) . . . .
O29 Tb2 O28 N10 -0.1(6) . . . .
O31 Tb2 O28 N10 96.5(6) . . . .
O35 Tb2 O28 N10 -141.1(6) . . . .
O32 Tb2 O28 N10 54.5(6) . . . .
O30 N10 O29 Tb2 -179.4(9) . . . .
O28 N10 O29 Tb2 -0.2(9) . . . .
O21 Tb2 O29 N10 75.2(6) . . . .
O26 Tb2 O29 N10 -4.5(7) . . . .
O23 Tb2 O29 N10 158.4(6) . . . .
O34 Tb2 O29 N10 -134.9(6) . . . .
O31 Tb2 O29 N10 -73.0(6) . . . .
O35 Tb2 O29 N10 121.1(7) . . . .
O32 Tb2 O29 N10 -123.2(6) . . . .
O28 Tb2 O29 N10 0.1(5) . . . .
O33 N11 O31 Tb2 -177.9(9) . . . .
O32 N11 O31 Tb2 2.2(9) . . . .
O21 Tb2 O31 N11 -144.6(5) . . . .
O26 Tb2 O31 N11 160.6(6) . . . .
O23 Tb2 O31 N11 -3.6(7) . . . .
O34 Tb2 O31 N11 73.7(6) . . . .
O29 Tb2 O31 N11 -73.0(6) . . . .
O35 Tb2 O31 N11 98.8(6) . . . .
O32 Tb2 O31 N11 -1.3(5) . . . .
O28 Tb2 O31 N11 -123.3(6) . . . .
O33 N11 O32 Tb2 178.0(9) . . . .
O31 N11 O32 Tb2 -2.1(9) . . . .
O21 Tb2 O32 N11 138.6(6) . . . .
O26 Tb2 O32 N11 -19.9(7) . . . .
O23 Tb2 O32 N11 179.3(6) . . . .
O34 Tb2 O32 N11 -88.7(6) . . . .
O29 Tb2 O32 N11 98.8(6) . . . .
O31 Tb2 O32 N11 1.3(5) . . . .
O35 Tb2 O32 N11 -110.8(6) . . . .
O28 Tb2 O32 N11 57.5(6) . . . .
O36 N12 O34 Tb2 -173.2(12) . . . .
O35 N12 O34 Tb2 4.7(11) . . . .
O21 Tb2 O34 N12 -4.2(8) . . . .
O26 Tb2 O34 N12 74.2(7) . . . .
O23 Tb2 O34 N12 -82.1(7) . . . .
O29 Tb2 O34 N12 -145.6(6) . . . .
O31 Tb2 O34 N12 150.5(7) . . . .
O35 Tb2 O34 N12 -2.6(6) . . . .
O32 Tb2 O34 N12 -157.5(7) . . . .
O28 Tb2 O34 N12 119.7(7) . . . .
O36 N12 O35 Tb2 173.4(12) . . . .
O34 N12 O35 Tb2 -4.5(10) . . . .
O21 Tb2 O35 N12 -178.6(7) . . . .
O26 Tb2 O35 N12 -90.8(7) . . . .
O23 Tb2 O35 N12 96.9(7) . . . .
O34 Tb2 O35 N12 2.7(6) . . . .
O29 Tb2 O35 N12 133.7(7) . . . .
O31 Tb2 O35 N12 -29.4(7) . . . .
O32 Tb2 O35 N12 29.7(7) . . . .
O28 Tb2 O35 N12 -133.1(6) . . . .
C9 O1 C2 C1 167.3(11) . . . .
C9 O1 C2 C3 -10.8(17) . . . .
C6 C1 C2 O1 -178.5(9) . . . .
C7 C1 C2 O1 -1.5(14) . . . .
C6 C1 C2 C3 -0.3(16) . . . .
C7 C1 C2 C3 176.7(10) . . . .
O1 C2 C3 C4 -179.5(10) . . . .
C1 C2 C3 C4 2.5(17) . . . .
C2 C3 C4 C5 -3.1(16) . . . .
C2 C3 C4 C8 178.4(10) . . . 1_455
C3 C4 C5 C6 1.6(15) . . . .
C8 C4 C5 C6 -180.0(9) 1_455 . . .
C3 C4 C5 O2 -177.9(9) . . . .
C8 C4 C5 O2 0.5(14) 1_455 . . .
C10 O2 C5 C4 175.8(11) . . . .
C10 O2 C5 C6 -3.8(16) . . . .
C4 C5 C6 C1 0.6(15) . . . .
O2 C5 C6 C1 -179.9(9) . . . .
C2 C1 C6 C5 -1.2(15) . . . .
C7 C1 C6 C5 -178.2(9) . . . .
C13 O4 C7 C1 -165.9(9) . . . .
C2 C1 C7 O4 70.1(12) . . . .
C6 C1 C7 O4 -112.8(10) . . . .
C26 O6 C8 C4 -178.2(9) . . . 1_655
Tb1 O3 C11 N1 -91(3) . . . .
Tb1 O3 C11 C12 87(3) . . . .
C18 N1 C11 O3 -2.4(17) . . . .
C18 N1 C11 C12 -179.7(10) . . . .
O3 C11 C12 C17 -16.7(14) . . . .
N1 C11 C12 C17 160.6(10) . . . .
O3 C11 C12 C13 166.9(10) . . . .
N1 C11 C12 C13 -15.7(15) . . . .
C7 O4 C13 C12 171.7(9) . . . .
C7 O4 C13 C14 -9.8(15) . . . .
C17 C12 C13 O4 178.6(9) . . . .
C11 C12 C13 O4 -5.1(15) . . . .
C17 C12 C13 C14 0.1(15) . . . .
C11 C12 C13 C14 176.4(10) . . . .
O4 C13 C14 C15 179.8(11) . . . .
C12 C13 C14 C15 -1.7(17) . . . .
C13 C14 C15 C16 2.4(19) . . . .
C14 C15 C16 C17 -1.5(18) . . . .
C15 C16 C17 C12 -0.2(17) . . . .
C13 C12 C17 C16 0.9(16) . . . .
C11 C12 C17 C16 -175.7(10) . . . .
C11 N1 C18 C19 139.9(12) . . . .
C22 C20' C19 C20 1(13) . . . .
C22 C20' C19 C18 180(5) . . . .
C22 C20' C19 S1 -177(52) . . . .
C22 C20' C19 S1' 0(15) . . . .
N1 C18 C19 C20 -89(2) . . . .
N1 C18 C19 C20' 92(11) . . . .
N1 C18 C19 S1 91.4(13) . . . .
N1 C18 C19 S1' -88.0(19) . . . .
C22 S1 C19 C20 -0.1(14) . . . .
C22 S1 C19 C20' 2(40) . . . .
C22 S1 C19 C18 179.7(11) . . . .
C22 S1 C19 S1' -0.9(18) . . . .
C20' C19 C20 C21 3(8) . . . .
C18 C19 C20 C21 -176.0(16) . . . .
S1 C19 C20 C21 4(2) . . . .
S1' C19 C20 C21 -179(9) . . . .
C20 C19 S1' C21 1(6) . . . .
C20' C19 S1' C21 3(8) . . . .
C18 C19 S1' C21 -176.8(13) . . . .
S1 C19 S1' C21 4(2) . . . .
C19 C20 C21 C22 -6(3) . . . .
C19 C20 C21 S1' 179(9) . . . .
C19 S1' C21 C20 -1(7) . . . .
C19 S1' C21 C22 -6(2) . . . .
C20 C21 C22 C20' 5(8) . . . .
S1' C21 C22 C20' 6(8) . . . .
C20 C21 C22 S1 5(2) . . . .
S1' C21 C22 S1 7(2) . . . .
C19 C20' C22 C21 -4(15) . . . .
C19 C20' C22 S1 177(50) . . . .
C19 S1 C22 C21 -3.3(15) . . . .
C19 S1 C22 C20' -2(38) . . . .
C24 N2 C23 C31 132.3(11) . . . .
Tb1 O5 C24 N2 -92(2) . . . .
Tb1 O5 C24 C25 89(2) . . . .
C23 N2 C24 O5 3.8(17) . . . .
C23 N2 C24 C25 -177.0(10) . . . .
O5 C24 C25 C26 -174.1(10) . . . .
N2 C24 C25 C26 6.7(16) . . . .
O5 C24 C25 C30 0.1(15) . . . .
N2 C24 C25 C30 -179.1(10) . . . .
C8 O6 C26 C27 -9.2(16) . . . .
C8 O6 C26 C25 170.0(10) . . . .
C30 C25 C26 O6 -178.1(9) . . . .
C24 C25 C26 O6 -4.0(16) . . . .
C30 C25 C26 C27 1.1(16) . . . .
C24 C25 C26 C27 175.2(10) . . . .
O6 C26 C27 C28 178.1(11) . . . .
C25 C26 C27 C28 -1.0(18) . . . .
C26 C27 C28 C29 1.2(19) . . . .
C27 C28 C29 C30 -1(2) . . . .
C28 C29 C30 C25 1.6(19) . . . .
C26 C25 C30 C29 -1.4(17) . . . .
C24 C25 C30 C29 -176.1(11) . . . .
C34 C32' C31 C32 -4(10) . . . .
C34 C32' C31 C23 180(4) . . . .
C34 C32' C31 S2 -174(48) . . . .
C34 C32' C31 S2' 2(11) . . . .
N2 C23 C31 C32 -90.0(16) . . . .
N2 C23 C31 C32' 86(7) . . . .
N2 C23 C31 S2 84.9(11) . . . .
N2 C23 C31 S2' -96.8(12) . . . .
C34 S2 C31 C32 -5.0(12) . . . .
C34 S2 C31 C32' 5(40) . . . .
C34 S2 C31 C23 179.2(10) . . . .
C34 S2 C31 S2' 0.9(13) . . . .
C32' C31 C32 C33 5(6) . . . .
C23 C31 C32 C33 -178.2(11) . . . .
S2 C31 C32 C33 6.6(17) . . . .
S2' C31 C32 C33 -150(6) . . . .
C32 C31 S2' C33 23(5) . . . .
C32' C31 S2' C33 -4(6) . . . .
C23 C31 S2' C33 178.7(10) . . . .
S2 C31 S2' C33 -3.0(14) . . . .
C31 C32 C33 C34 -4.7(18) . . . .
C31 C32 C33 S2' 155(6) . . . .
C31 S2' C33 C34 4.7(16) . . . .
C31 S2' C33 C32 -18(4) . . . .
C32 C33 C34 C32' 2(6) . . . .
S2' C33 C34 C32' -4(6) . . . .
C32 C33 C34 S2 0.9(18) . . . .
S2' C33 C34 S2 -5(2) . . . .
C31 C32' C34 C33 1(10) . . . .
C31 C32' C34 S2 175(38) . . . .
C31 S2 C34 C33 2.3(13) . . . .
C31 S2 C34 C32' -4(30) . . . .
C37 C35 C36 C37 1.6(17) 2_455 . . .
C38 C35 C36 C37 173.4(10) . . . .
C39 O7 C37 C36 -14.7(17) . . . .
C39 O7 C37 C35 168.1(11) . . . 2_455
C35 C36 C37 O7 -178.8(10) . . . .
C35 C36 C37 C35 -1.6(18) . . . 2_455
C42 O9 C38 C35 179.5(9) . . . .
C36 C35 C38 O9 124.0(10) . . . .
C37 C35 C38 O9 -64.5(12) 2_455 . . .
Tb1 O8 C40 N3 104(11) . . . .
Tb1 O8 C40 C41 -71(12) . . . .
C47 N3 C40 O8 0.9(16) . . . .
C47 N3 C40 C41 175.8(9) . . . .
O8 C40 C41 C42 -160.8(10) . . . .
N3 C40 C41 C42 24.1(15) . . . .
O8 C40 C41 C46 21.6(13) . . . .
N3 C40 C41 C46 -153.5(9) . . . .
C38 O9 C42 C41 -174.6(9) . . . .
C38 O9 C42 C43 7.8(14) . . . .
C46 C41 C42 O9 -179.0(9) . . . .
C40 C41 C42 O9 3.4(15) . . . .
C46 C41 C42 C43 -1.4(15) . . . .
C40 C41 C42 C43 -178.9(9) . . . .
O9 C42 C43 C44 179.7(10) . . . .
C41 C42 C43 C44 2.1(15) . . . .
C42 C43 C44 C45 -1.3(17) . . . .
C43 C44 C45 C46 -0.3(17) . . . .
C44 C45 C46 C41 1.0(16) . . . .
C42 C41 C46 C45 -0.2(15) . . . .
C40 C41 C46 C45 177.5(9) . . . .
C40 N3 C47 C48 110.3(11) . . . .
C51 C49' C48 C49 -2(8) . . . .
C51 C49' C48 C47 179(3) . . . .
C51 C49' C48 S3' 0(8) . . . .
C51 C49' C48 S3 179(22) . . . .
N3 C47 C48 C49' 74(6) . . . .
N3 C47 C48 C49 -104.2(17) . . . .
N3 C47 C48 S3' -106.9(15) . . . .
N3 C47 C48 S3 74.0(12) . . . .
C51 S3 C48 C49' -1(15) . . . .
C51 S3 C48 C49 -2.0(12) . . . .
C51 S3 C48 C47 179.5(9) . . . .
C51 S3 C48 S3' 0.4(15) . . . .
C49' C48 C49 C50 4(4) . . . .
C47 C48 C49 C50 -177.6(13) . . . .
S3' C48 C49 C50 -167(8) . . . .
S3 C48 C49 C50 4(2) . . . .
C49' C48 S3' C50 0(4) . . . .
C49 C48 S3' C50 10(6) . . . .
C47 C48 S3' C50 -179.3(10) . . . .
S3 C48 S3' C50 -0.3(18) . . . .
C48 C49 C50 C51 -4(2) . . . .
C48 C49 C50 S3' 167(9) . . . .
C48 S3' C50 C51 0(2) . . . .
C48 S3' C50 C49 -10(7) . . . .
C49 C50 C51 C49' 2(4) . . . .
S3' C50 C51 C49' 0(4) . . . .
C49 C50 C51 S3 2.7(18) . . . .
S3' C50 C51 S3 0(2) . . . .
C48 C49' C51 C50 0(8) . . . .
C48 C49' C51 S3 -179(21) . . . .
C48 S3 C51 C50 -0.4(11) . . . .
C48 S3 C51 C49' 1(14) . . . .
C60 O19 C53 C52 -172.7(10) . . . .
C60 O19 C53 C54 6.8(16) . . . .
C57 C52 C53 O19 176.9(9) . . . .
C58 C52 C53 O19 0.2(14) . . . .
C57 C52 C53 C54 -2.6(14) . . . .
C58 C52 C53 C54 -179.3(9) . . . .
O19 C53 C54 C55 -178.4(10) . . . .
C52 C53 C54 C55 1.1(15) . . . .
C53 C54 C55 C56 0.7(16) . . . .
C53 C54 C55 C59 -179.1(10) . . . .
C54 C55 C56 O20 177.3(9) . . . .
C59 C55 C56 O20 -3.0(15) . . . .
C54 C55 C56 C57 -0.8(15) . . . .
C59 C55 C56 C57 179.0(10) . . . .
C61 O20 C56 C55 -171.3(11) . . . .
C61 O20 C56 C57 6.7(16) . . . .
C55 C56 C57 C52 -0.8(16) . . . .
O20 C56 C57 C52 -178.7(9) . . . .
C53 C52 C57 C56 2.5(15) . . . .
C58 C52 C57 C56 179.2(9) . . . .
C64 O22 C58 C52 160.0(9) . . . .
C53 C52 C58 O22 -71.9(12) . . . .
C57 C52 C58 O22 111.5(10) . . . .
C76 O24 C59 C55 170.8(10) 1_655 . . .
C56 C55 C59 O24 -80.6(13) . . . .
C54 C55 C59 O24 99.2(12) . . . .
Tb2 O21 C62 N7 92(2) . . . .
Tb2 O21 C62 C63 -88(2) . . . .
C69 N7 C62 O21 1.2(17) . . . .
C69 N7 C62 C63 -178.8(10) . . . .
O21 C62 C63 C68 17.1(14) . . . .
N7 C62 C63 C68 -162.9(10) . . . .
O21 C62 C63 C64 -164.1(10) . . . .
N7 C62 C63 C64 15.9(16) . . . .
C58 O22 C64 C65 15.2(15) . . . .
C58 O22 C64 C63 -164.9(9) . . . .
C68 C63 C64 O22 -178.8(10) . . . .
C62 C63 C64 O22 2.4(16) . . . .
C68 C63 C64 C65 1.2(16) . . . .
C62 C63 C64 C65 -177.6(10) . . . .
O22 C64 C65 C66 179.9(11) . . . .
C63 C64 C65 C66 0.0(17) . . . .
C64 C65 C66 C67 -2.0(19) . . . .
C65 C66 C67 C68 3(2) . . . .
C64 C63 C68 C67 -0.3(17) . . . .
C62 C63 C68 C67 178.6(10) . . . .
C66 C67 C68 C63 -1.7(19) . . . .
C62 N7 C69 C70 -141.1(11) . . . .
C73 C71' C70 C71 -7(3) . . . .
C73 C71' C70 C69 179.2(17) . . . .
C73 C71' C70 S4' -6(4) . . . .
C73 C71' C70 S4 158(11) . . . .
N7 C69 C70 C71' -93(3) . . . .
N7 C69 C70 C71 95(2) . . . .
N7 C69 C70 S4' 92.8(12) . . . .
N7 C69 C70 S4 -87.2(12) . . . .
C73 S4 C70 C71' -15(8) . . . .
C73 S4 C70 C71 0.1(15) . . . .
C73 S4 C70 C69 -178.1(9) . . . .
C73 S4 C70 S4' 1.9(10) . . . .
C71' C70 C71 C72 4(3) . . . .
C69 C70 C71 C72 178.0(14) . . . .
S4' C70 C71 C72 -172(9) . . . .
S4 C70 C71 C72 0(3) . . . .
C71' C70 S4' C72 2(2) . . . .
C71 C70 S4' C72 6(7) . . . .
C69 C70 S4' C72 177.5(9) . . . .
S4 C70 S4' C72 -2.5(10) . . . .
C70 C71 C72 C73 0(3) . . . .
C70 C71 C72 S4' 173(9) . . . .
C70 S4' C72 C73 2.3(13) . . . .
C70 S4' C72 C71 -5(7) . . . .
C71 C72 C73 C71' -3(2) . . . .
S4' C72 C73 C71' -5(2) . . . .
C71 C72 C73 S4 0.3(18) . . . .
S4' C72 C73 S4 -1.5(16) . . . .
C70 C71' C73 C72 7(3) . . . .
C70 C71' C73 S4 -160(10) . . . .
C70 S4 C73 C72 -0.2(11) . . . .
C70 S4 C73 C71' 14(7) . . . .
Tb2 O23 C74 N8 88(2) . . . .
Tb2 O23 C74 C75 -90(2) . . . .
C81 N8 C74 O23 -0.3(16) . . . .
C81 N8 C74 C75 178.6(10) . . . .
O23 C74 C75 C80 0.3(14) . . . .
N8 C74 C75 C80 -178.7(10) . . . .
O23 C74 C75 C76 178.7(10) . . . .
N8 C74 C75 C76 -0.2(16) . . . .
C80 C75 C76 O24 179.5(9) . . . 1_455
C74 C75 C76 O24 1.1(16) . . . 1_455
C80 C75 C76 C77 -0.2(16) . . . .
C74 C75 C76 C77 -178.6(10) . . . .
O24 C76 C77 C78 -179.5(10) 1_455 . . .
C75 C76 C77 C78 0.2(17) . . . .
C76 C77 C78 C79 0.2(18) . . . .
C77 C78 C79 C80 -0.6(19) . . . .
C78 C79 C80 C75 0.6(19) . . . .
C76 C75 C80 C79 -0.2(17) . . . .
C74 C75 C80 C79 178.4(10) . . . .
C74 N8 C81 C82 -133.2(11) . . . .
C85 C83' C82 C83 -3(11) . . . .
C85 C83' C82 C81 180(5) . . . .
C85 C83' C82 S5 171(45) . . . .
C85 C83' C82 S5' 0(13) . . . .
N8 C81 C82 C83 96.7(15) . . . .
N8 C81 C82 C83' -87(9) . . . .
N8 C81 C82 S5 -84.6(11) . . . .
N8 C81 C82 S5' 93.3(16) . . . .
C85 S5 C82 C83 -0.3(11) . . . .
C85 S5 C82 C83' -7(36) . . . .
C85 S5 C82 C81 -179.2(9) . . . .
C85 S5 C82 S5' 2.9(16) . . . .
C83' C82 C83 C84 4(7) . . . .
C81 C82 C83 C84 -178.0(11) . . . .
S5 C82 C83 C84 3.2(18) . . . .
S5' C82 C83 C84 -165(9) . . . .
C83 C82 S5' C84 11(7) . . . .
C83' C82 S5' C84 0(7) . . . .
C81 C82 S5' C84 179.9(10) . . . .
S5 C82 S5' C84 -2(2) . . . .
C82 C83 C84 C85 -4.8(19) . . . .
C82 C83 C84 S5' 165(8) . . . .
C82 S5' C84 C85 0(2) . . . .
C82 S5' C84 C83 -11(6) . . . .
C83 C84 C85 C83' 3(7) . . . .
S5' C84 C85 C83' 0(7) . . . .
C83 C84 C85 S5 4.6(17) . . . .
S5' C84 C85 S5 2(2) . . . .
C82 C83' C85 C84 0(12) . . . .
C82 C83' C85 S5 -172(41) . . . .
C82 S5 C85 C84 -2.6(12) . . . .
C82 S5 C85 C83' 6(31) . . . .
C88 C86 C87 C88 2(2) 2_656 . . .
C89 C86 C87 C88 -178.6(11) . . . .
C90 O25 C88 C86 178.8(12) . . . 2_656
C90 O25 C88 C87 -2.5(19) . . . .
C86 C87 C88 C86 -2(2) . . . 2_656
C86 C87 C88 O25 179.7(11) . . . .
C93 O27 C89 C86 -168.6(10) . . . .
C88 C86 C89 O27 69.4(14) 2_656 . . .
C87 C86 C89 O27 -110.3(12) . . . .
Tb2 O26 C91 N9 -9(10) . . . .
Tb2 O26 C91 C92 171(9) . . . .
C98 N9 C91 O26 -3.2(18) . . . .
C98 N9 C91 C92 176.7(11) . . . .
O26 C91 C92 C93 159.5(10) . . . .
N9 C91 C92 C93 -20.4(16) . . . .
O26 C91 C92 C97 -19.9(15) . . . .
N9 C91 C92 C97 160.2(10) . . . .
C89 O27 C93 C92 174.2(10) . . . .
C89 O27 C93 C94 -8.0(16) . . . .
C97 C92 C93 O27 179.0(9) . . . .
C91 C92 C93 O27 -0.4(16) . . . .
C97 C92 C93 C94 1.1(15) . . . .
C91 C92 C93 C94 -178.3(10) . . . .
O27 C93 C94 C95 -179.9(10) . . . .
C92 C93 C94 C95 -2.1(16) . . . .
C93 C94 C95 C96 1.5(16) . . . .
C94 C95 C96 C97 0.2(16) . . . .
C95 C96 C97 C92 -1.2(16) . . . .
C93 C92 C97 C96 0.6(15) . . . .
C91 C92 C97 C96 -179.9(9) . . . .
C91 N9 C98 C99 146.5(12) . . . .
C102 C10A C99 C100 -2(4) . . . .
C102 C10A C99 C98 -178(2) . . . .
C102 C10A C99 S6' -1(5) . . . .
C102 C10A C99 S6 173(14) . . . .
N9 C98 C99 C100 98(2) . . . .
N9 C98 C99 C10A -88(4) . . . .
N9 C98 C99 S6' 95.4(13) . . . .
N9 C98 C99 S6 -85.1(15) . . . .
C102 S6 C99 C100 0.4(18) . . . .
C102 S6 C99 C10A -5(10) . . . .
C102 S6 C99 C98 -177.5(12) . . . .
C102 S6 C99 S6' 2.0(13) . . . .
C10A C99 C100 C101 1(4) . . . .
C98 C99 C100 C101 177.6(18) . . . .
S6' C99 C100 C101 -175(9) . . . .
S6 C99 C100 C101 0(3) . . . .
C100 C99 S6' C101 4(6) . . . .
C10A C99 S6' C101 -1(3) . . . .
C98 C99 S6' C101 177.2(11) . . . .
S6 C99 S6' C101 -2.3(13) . . . .
C99 C100 C101 C102 0(3) . . . .
C99 C100 C101 S6' 175(9) . . . .
C99 S6' C101 C100 -4(6) . . . .
C99 S6' C101 C102 1.7(15) . . . .
C100 C101 C102 C10A -1(3) . . . .
S6' C101 C102 C10A -2(3) . . . .
C100 C101 C102 S6 1(2) . . . .
S6' C101 C102 S6 -0.8(19) . . . .
C99 C10A C102 C101 2(4) . . . .
C99 C10A C102 S6 -173(12) . . . .
C99 S6 C102 C101 -0.7(15) . . . .
C99 S6 C102 C10A 5(9) . . . .
C105 O37 C103 O38 16(3) . . . .
C105 O37 C103 C104 -165(2) . . . .
C103 O37 C105 C106 -172.0(19) . . . .
C109 O39 C107 O40 4(4) . . . .
C109 O39 C107 C108 -176(3) . . . .
C107 O39 C109 C110 149(3) . . . .
O40 C107 C109 O39 -176(4) . . . .
C108 C107 C109 O39 14(10) . . . .
O40 C107 C109 C110 141(4) . . . .
O39 C107 C109 C110 -43(4) . . . .
C108 C107 C109 C110 -28(13) . . . .
