#------------------------------------------------------------------------------
#$Date: 2019-11-23 23:18:55 +0100 (Sat 23 de Nov de 2019) $
#$Revision: 235732 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/96/4349675.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_4349675
loop_
_publ_author_name
'Gao, Hong-Ling'
'Wang, Ni-Ni'
'Wang, Wen-Min'
'Shen, Hai-Yun'
'Zhou, Xiao-Pu'
'Chang, Yi-Xin'
'Zhang, Ru-Xia'
'Cui, Jian-Zhong'
_publ_section_title
;
 Fine-tuning the magnetocaloric effect and SMMs behaviors of coplanar RE4
 complexes by β-diketonate coligands
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              860
_journal_paper_doi               10.1039/C7QI00034K
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C117 H100 N15.5 O16 S6 Tb4'
_chemical_formula_weight         2807.17
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-20 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5319(7)
_cell_length_b                   14.8876(7)
_cell_length_c                   31.5246(17)
_cell_measurement_reflns_used    15757
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5818.9(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48642
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2789
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.630
_refine_diff_density_min         -2.160
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         10219
_refine_ls_number_restraints     254
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0437P)²+19.6527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                9114
_reflns_number_total             10219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qi00034k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C117 H100 N15.50 O16 S6 Tb4'
_cod_database_code               4349675
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.712158(15) 0.473830(14) 0.068653(6) 0.02420(7) Uani 1 1 d . . .
Tb2 Tb 0.528427(16) 0.626398(14) 0.007347(6) 0.02440(7) Uani 1 1 d . . .
S1 S 1.1952(3) 0.97713(17) 0.16783(7) 0.1218(12) Uani 1 1 d U . .
S2 S 0.72041(17) 0.79181(14) -0.27727(7) 0.0795(6) Uani 1 1 d U . .
O1 O 0.7160(2) 0.6235(2) 0.04260(10) 0.0302(7) Uani 1 1 d . . .
O2 O 0.4160(2) 0.6487(2) -0.05960(9) 0.0281(7) Uani 1 1 d . . .
O3 O 0.5508(2) 0.5519(2) 0.07667(9) 0.0291(7) Uani 1 1 d . A .
O4 O 0.8283(2) 0.4461(2) 0.01869(9) 0.0312(7) Uani 1 1 d . . .
O5 O 0.8291(3) 0.3632(2) 0.09864(10) 0.0322(7) Uani 1 1 d . . .
O6 O 0.5579(3) 0.7790(2) 0.01229(12) 0.0424(8) Uani 1 1 d . . .
O7 O 0.3814(3) 0.6934(2) 0.03376(10) 0.0348(7) Uani 1 1 d . . .
O8 O 0.6070(2) 0.4832(2) 0.00132(9) 0.0256(6) Uani 1 1 d . . .
H8 H 0.6521 0.4814 -0.0224 0.031 Uiso 1 1 calc R . .
N1 N 0.8733(3) 0.5654(3) 0.10384(11) 0.0293(8) Uani 1 1 d . . .
N2 N 1.0368(4) 0.8616(3) 0.11374(13) 0.0398(10) Uani 1 1 d . . .
N3 N 0.6318(3) 0.6390(3) -0.05634(12) 0.0299(8) Uani 1 1 d . . .
N4 N 0.6036(3) 0.7413(3) -0.20401(12) 0.0353(9) Uani 1 1 d . . .
N5 N 0.6758(3) 0.4816(3) 0.14550(12) 0.0319(9) Uani 1 1 d . . .
N6 N 0.3876(4) 0.5174(3) 0.23206(14) 0.0436(11) Uani 1 1 d . . .
C1 C 0.9519(4) 0.5367(3) 0.13315(15) 0.0351(11) Uani 1 1 d . . .
H1 H 0.9522 0.4753 0.1413 0.042 Uiso 1 1 calc R . .
C2 C 1.0354(4) 0.5925(4) 0.15292(15) 0.0395(12) Uani 1 1 d . . .
H2 H 1.0897 0.5689 0.1742 0.047 Uiso 1 1 calc R . .
C3 C 1.0377(4) 0.6804(4) 0.14136(15) 0.0377(11) Uani 1 1 d . . .
H3 H 1.0931 0.7189 0.1548 0.045 Uiso 1 1 calc R . .
C4 C 0.9564(4) 0.7145(3) 0.10896(14) 0.0317(10) Uani 1 1 d . . .
C5 C 0.9569(4) 0.8039(3) 0.09326(14) 0.0333(10) Uani 1 1 d . . .
C6 C 0.8787(4) 0.8277(4) 0.05997(16) 0.0378(11) Uani 1 1 d . . .
H6 H 0.8789 0.8869 0.0487 0.045 Uiso 1 1 calc R . .
C7 C 0.7990(4) 0.7675(3) 0.04224(15) 0.0360(11) Uani 1 1 d . . .
H7 H 0.7476 0.7865 0.0188 0.043 Uiso 1 1 calc R . .
C8 C 0.7926(3) 0.6811(3) 0.05775(13) 0.0297(10) Uani 1 1 d . . .
C9 C 0.8756(4) 0.6534(3) 0.09108(13) 0.0288(10) Uani 1 1 d . . .
C10 C 1.0691(4) 0.9286(3) 0.09360(15) 0.0366(11) Uani 1 1 d . . .
H10 H 1.0388 0.9384 0.0646 0.044 Uiso 1 1 calc R . .
C11 C 1.1499(5) 0.9890(4) 0.11376(18) 0.0510(14) Uani 1 1 d U . .
C12 C 1.2034(5) 1.0556(4) 0.0954(2) 0.0578(16) Uani 1 1 d U . .
C13 C 1.2857(8) 1.0940(6) 0.1250(3) 0.108(3) Uani 1 1 d U . .
H13 H 1.3349 1.1381 0.1178 0.130 Uiso 1 1 calc R . .
C14 C 1.2864(10) 1.0597(7) 0.1658(3) 0.133(4) Uani 1 1 d U . .
H14 H 1.3334 1.0806 0.1902 0.160 Uiso 1 1 calc R . .
C15 C 1.1762(6) 1.0881(5) 0.0508(2) 0.0665(18) Uani 1 1 d U . .
H15A H 1.2169 1.0535 0.0320 0.100 Uiso 1 1 calc R . .
H15B H 1.1951 1.1519 0.0494 0.100 Uiso 1 1 calc R . .
H15C H 1.0988 1.0805 0.0412 0.100 Uiso 1 1 calc R . .
C16 C 0.7363(4) 0.6230(3) -0.05642(15) 0.0330(10) Uani 1 1 d . . .
H16 H 0.7784 0.6031 -0.0306 0.040 Uiso 1 1 calc R . .
C17 C 0.7870(4) 0.6345(4) -0.09297(16) 0.0388(12) Uani 1 1 d . . .
H17 H 0.8609 0.6196 -0.0921 0.047 Uiso 1 1 calc R . .
C18 C 0.7289(4) 0.6673(4) -0.12975(15) 0.0377(11) Uani 1 1 d . . .
H18 H 0.7629 0.6766 -0.1544 0.045 Uiso 1 1 calc R . .
C19 C 0.6185(4) 0.6873(3) -0.13110(14) 0.0301(10) Uani 1 1 d . . .
C20 C 0.5528(4) 0.7229(3) -0.16777(14) 0.0309(10) Uani 1 1 d . . .
C21 C 0.4462(4) 0.7409(3) -0.16540(14) 0.0323(10) Uani 1 1 d . . .
H21 H 0.4034 0.7696 -0.1889 0.039 Uiso 1 1 calc R . .
C22 C 0.3990(4) 0.7179(3) -0.12891(14) 0.0315(10) Uani 1 1 d . . .
H22 H 0.3244 0.7291 -0.1288 0.038 Uiso 1 1 calc R . .
C23 C 0.4589(3) 0.6794(3) -0.09344(13) 0.0268(9) Uani 1 1 d . . .
C24 C 0.5724(4) 0.6690(3) -0.09339(13) 0.0276(9) Uani 1 1 d . . .
C25 C 0.5490(4) 0.7322(4) -0.24111(15) 0.0391(12) Uani 1 1 d . . .
H25 H 0.4766 0.7118 -0.2434 0.047 Uiso 1 1 calc R . .
C26 C 0.5932(5) 0.7517(4) -0.27982(17) 0.0521(15) Uani 1 1 d U . .
C27 C 0.5390(6) 0.7358(4) -0.32384(18) 0.0544(16) Uani 1 1 d U . .
C28 C 0.6118(9) 0.7583(6) -0.3516(3) 0.088(3) Uani 1 1 d U . .
H28 H 0.5946 0.7521 -0.3818 0.105 Uiso 1 1 calc R . .
C29 C 0.7065(8) 0.7888(5) -0.3332(3) 0.084(3) Uani 1 1 d U . .
H29 H 0.7618 0.8073 -0.3490 0.101 Uiso 1 1 calc R . .
C30 C 0.4300(8) 0.6990(6) -0.3341(2) 0.094(3) Uani 1 1 d U . .
H30A H 0.3853 0.7403 -0.3534 0.141 Uiso 1 1 calc R . .
H30B H 0.3985 0.6914 -0.3077 0.141 Uiso 1 1 calc R . .
H30C H 0.4333 0.6406 -0.3483 0.141 Uiso 1 1 calc R . .
C31 C 0.7373(4) 0.4496(4) 0.17936(15) 0.0377(11) Uani 1 1 d . . .
H31 H 0.8078 0.4297 0.1763 0.045 Uiso 1 1 calc R . .
C32 C 0.7037(4) 0.4434(4) 0.21996(15) 0.0405(12) Uani 1 1 d . . .
H32 H 0.7516 0.4211 0.2438 0.049 Uiso 1 1 calc R . .
C33 C 0.6032(4) 0.4693(4) 0.22492(15) 0.0393(12) Uani 1 1 d . A .
H33 H 0.5800 0.4650 0.2522 0.047 Uiso 1 1 calc R . .
C34 C 0.5324(4) 0.5026(3) 0.18949(15) 0.0340(11) Uani 1 1 d . . .
C35 C 0.4242(4) 0.5288(4) 0.19173(15) 0.0384(12) Uani 1 1 d . A .
C36 C 0.3608(4) 0.5581(4) 0.15483(15) 0.0383(11) Uani 1 1 d . . .
H36 H 0.2877 0.5735 0.1560 0.046 Uiso 1 1 calc R A .
C37 C 0.4012(4) 0.5661(3) 0.11551(14) 0.0326(10) Uani 1 1 d . A .
H37 H 0.3552 0.5870 0.0909 0.039 Uiso 1 1 calc R . .
C38 C 0.5067(4) 0.5439(3) 0.11232(14) 0.0284(10) Uani 1 1 d . . .
C39 C 0.5725(4) 0.5096(3) 0.15012(14) 0.0314(10) Uani 1 1 d . A .
S3 S 0.3129(11) 0.5094(8) 0.3192(4) 0.079(3) Uani 0.264(5) 1 d PU A 1
C40 C 0.2906(16) 0.4767(14) 0.2300(6) 0.041(3) Uani 0.264(5) 1 d PU A 1
C41 C 0.2384(18) 0.4640(15) 0.2676(7) 0.049(3) Uani 0.264(5) 1 d PU A 1
C42 C 0.1528(19) 0.4314(17) 0.2767(7) 0.059(4) Uani 0.264(5) 1 d PDU A 1
C43 C 0.131(2) 0.4278(18) 0.3180(8) 0.060(4) Uani 0.264(5) 1 d PU A 1
C44 C 0.253(3) 0.487(3) 0.3547(14) 0.061(4) Uani 0.264(5) 1 d PU A 1
C45 C 0.076(2) 0.398(2) 0.2393(9) 0.036(7) Uani 0.264(5) 1 d PDU A 1
S3' S 0.3261(3) 0.4669(2) 0.31648(10) 0.0594(8) Uani 0.736(5) 1 d PU A 2
C40' C 0.3093(6) 0.5652(5) 0.2420(2) 0.0411(16) Uani 0.736(5) 1 d PU A 2
C41' C 0.2669(6) 0.5471(5) 0.2816(2) 0.0440(16) Uani 0.736(5) 1 d PU A 2
C42' C 0.1768(7) 0.5866(6) 0.2957(2) 0.0567(19) Uani 0.736(5) 1 d PDU A 2
C43' C 0.1593(8) 0.5459(6) 0.3358(3) 0.059(2) Uani 0.736(5) 1 d PU A 2
C44' C 0.2204(10) 0.4771(11) 0.3482(4) 0.063(3) Uani 0.736(5) 1 d PU A 2
C45' C 0.1062(9) 0.6611(7) 0.2725(3) 0.083(3) Uani 0.736(5) 1 d PDU A 2
N8 N 0.0399(10) 0.3492(8) 0.2850(4) 0.110(4) Uani 0.736(5) 1 d PU A 2
C59 C 0.0531(11) 0.3759(8) 0.2408(4) 0.054(4) Uani 0.736(5) 1 d P A 2
C58 C 0.0612(10) 0.3931(7) 0.2077(3) 0.080(3) Uani 0.736(5) 1 d P A 2
C46 C 0.9505(4) 0.3906(4) -0.02539(17) 0.0455(13) Uani 1 1 d . . .
H46A H 0.8979 0.4133 -0.0490 0.068 Uiso 1 1 calc R . .
H46B H 0.9732 0.3300 -0.0323 0.068 Uiso 1 1 calc R . .
H46C H 1.0134 0.4305 -0.0212 0.068 Uiso 1 1 calc R . .
C47 C 0.9001(4) 0.3878(3) 0.01491(15) 0.0321(10) Uani 1 1 d . . .
C48 C 0.9368(4) 0.3239(4) 0.04585(16) 0.0369(11) Uani 1 1 d . . .
H48 H 0.9889 0.2820 0.0390 0.044 Uiso 1 1 calc R . .
C49 C 0.9039(4) 0.3160(3) 0.08591(15) 0.0329(10) Uani 1 1 d . . .
C50 C 0.9580(4) 0.2492(4) 0.11795(18) 0.0464(13) Uani 1 1 d . . .
H50A H 1.0028 0.2813 0.1412 0.070 Uiso 1 1 calc R . .
H50B H 1.0035 0.2089 0.1037 0.070 Uiso 1 1 calc R . .
H50C H 0.9031 0.2141 0.1297 0.070 Uiso 1 1 calc R . .
C51 C 0.5896(5) 0.9298(5) 0.0358(3) 0.080(2) Uani 1 1 d . . .
H51A H 0.6594 0.9172 0.0532 0.119 Uiso 1 1 calc R . .
H51B H 0.5522 0.9767 0.0498 0.119 Uiso 1 1 calc R . .
H51C H 0.6011 0.9504 0.0073 0.119 Uiso 1 1 calc R . .
C52 C 0.5218(5) 0.8454(4) 0.0316(2) 0.0489(14) Uani 1 1 d . . .
C53 C 0.4252(5) 0.8444(4) 0.04846(19) 0.0508(14) Uani 1 1 d . . .
H53 H 0.4036 0.8977 0.0614 0.061 Uiso 1 1 calc R . .
C54 C 0.3582(4) 0.7691(4) 0.04738(16) 0.0416(12) Uani 1 1 d . . .
C55 C 0.2500(5) 0.7790(4) 0.0626(2) 0.0553(15) Uani 1 1 d . . .
H55A H 0.1930 0.7812 0.0378 0.083 Uiso 1 1 calc R . .
H55B H 0.2490 0.8345 0.0792 0.083 Uiso 1 1 calc R . .
H55C H 0.2377 0.7275 0.0807 0.083 Uiso 1 1 calc R . .
N7 N 0.8726(5) 0.0667(4) 0.0345(2) 0.0772(17) Uani 1 1 d . . .
C56 C 0.7998(5) 0.1040(4) 0.0438(2) 0.0546(15) Uani 1 1 d . . .
C57 C 0.7093(5) 0.1499(4) 0.0571(2) 0.0551(15) Uani 1 1 d . . .
H57A H 0.7053 0.1358 0.0872 0.083 Uiso 1 1 calc R . .
H57B H 0.6428 0.1304 0.0393 0.083 Uiso 1 1 calc R . .
H57C H 0.7181 0.2149 0.0539 0.083 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
O5 Tb1 O4 74.29(11) . .
O5 Tb1 O8 130.88(11) . .
O4 Tb1 O8 73.83(10) . .
O5 Tb1 O3 143.39(10) . .
O4 Tb1 O3 141.49(10) . .
O8 Tb1 O3 72.00(10) . .
O5 Tb1 O1 139.91(11) . .
O4 Tb1 O1 83.50(11) . .
O8 Tb1 O1 70.54(10) . .
O3 Tb1 O1 68.84(10) . .
O5 Tb1 O2 83.20(11) . 3_665
O4 Tb1 O2 104.81(10) . 3_665
O8 Tb1 O2 70.18(10) . 3_665
O3 Tb1 O2 79.66(11) . 3_665
O1 Tb1 O2 135.41(10) . 3_665
O5 Tb1 N5 80.39(12) . .
O4 Tb1 N5 150.62(12) . .
O8 Tb1 N5 135.32(11) . .
O3 Tb1 N5 66.53(11) . .
O1 Tb1 N5 107.65(12) . .
O2 Tb1 N5 86.46(11) 3_665 .
O5 Tb1 N1 77.82(12) . .
O4 Tb1 N1 81.73(11) . .
O8 Tb1 N1 132.01(11) . .
O3 Tb1 N1 108.90(11) . .
O1 Tb1 N1 66.10(11) . .
O2 Tb1 N1 157.45(11) 3_665 .
N5 Tb1 N1 78.53(12) . .
O5 Tb1 Tb2 171.32(8) . .
O4 Tb1 Tb2 99.36(8) . .
O8 Tb1 Tb2 40.52(7) . .
O3 Tb1 Tb2 42.23(7) . .
O1 Tb1 Tb2 42.70(7) . .
O2 Tb1 Tb2 92.91(7) 3_665 .
N5 Tb1 Tb2 107.19(9) . .
N1 Tb1 Tb2 107.49(9) . .
O5 Tb1 Tb2 111.64(8) . 3_665
O4 Tb1 Tb2 91.15(8) . 3_665
O8 Tb1 Tb2 34.28(7) . 3_665
O3 Tb1 Tb2 69.87(7) . 3_665
O1 Tb1 Tb2 101.59(7) . 3_665
O2 Tb1 Tb2 36.08(7) 3_665 3_665
N5 Tb1 Tb2 112.19(9) . 3_665
N1 Tb1 Tb2 166.29(8) . 3_665
Tb2 Tb1 Tb2 61.948(7) . 3_665
O6 Tb2 O8 143.30(11) . 3_665
O6 Tb2 O7 71.57(12) . .
O8 Tb2 O7 75.24(11) 3_665 .
O6 Tb2 O8 145.99(11) . .
O8 Tb2 O8 70.49(11) 3_665 .
O7 Tb2 O8 140.09(11) . .
O6 Tb2 O2 89.47(12) . .
O8 Tb2 O2 70.68(10) 3_665 .
O7 Tb2 O2 82.07(11) . .
O8 Tb2 O2 104.68(10) . .
O6 Tb2 O3 113.14(12) . .
O8 Tb2 O3 76.90(10) 3_665 .
O7 Tb2 O3 82.47(10) . .
O8 Tb2 O3 70.51(10) . .
O2 Tb2 O3 146.67(10) . .
O6 Tb2 O1 81.52(11) . .
O8 Tb2 O1 132.22(10) 3_665 .
O7 Tb2 O1 126.59(11) . .
O8 Tb2 O1 68.77(10) . .
O2 Tb2 O1 143.93(10) . .
O3 Tb2 O1 66.85(10) . .
O6 Tb2 N3 83.45(13) . .
O8 Tb2 N3 113.71(11) 3_665 .
O7 Tb2 N3 139.62(12) . .
O8 Tb2 N3 74.81(11) . .
O2 Tb2 N3 66.12(11) . .
O3 Tb2 N3 137.41(11) . .
O1 Tb2 N3 78.14(11) . .
O6 Tb2 Tb1 120.22(9) . .
O8 Tb2 Tb1 91.08(7) 3_665 .
O7 Tb2 Tb1 123.48(8) . .
O8 Tb2 Tb1 39.84(7) . .
O2 Tb2 Tb1 144.52(8) . .
O3 Tb2 Tb1 41.11(7) . .
O1 Tb2 Tb1 41.18(7) . .
N3 Tb2 Tb1 96.35(9) . .
O6 Tb2 Tb2 176.82(9) . 3_665
O8 Tb2 Tb2 35.46(7) 3_665 3_665
O7 Tb2 Tb2 108.48(8) . 3_665
O8 Tb2 Tb2 35.03(7) . 3_665
O2 Tb2 Tb2 87.39(8) . 3_665
O3 Tb2 Tb2 69.92(8) . 3_665
O1 Tb2 Tb2 100.74(7) . 3_665
N3 Tb2 Tb2 94.79(9) . 3_665
Tb1 Tb2 Tb2 62.545(7) . 3_665
O6 Tb2 Tb1 121.70(9) . 3_665
O8 Tb2 Tb1 34.14(7) 3_665 3_665
O7 Tb2 Tb1 78.63(8) . 3_665
O8 Tb2 Tb1 84.19(7) . 3_665
O2 Tb2 Tb1 36.71(7) . 3_665
O3 Tb2 Tb1 111.00(7) . 3_665
O1 Tb2 Tb1 152.18(7) . 3_665
N3 Tb2 Tb1 88.87(8) . 3_665
Tb1 Tb2 Tb1 118.052(7) . 3_665
Tb2 Tb2 Tb1 55.507(6) 3_665 3_665
C14 S1 C11 90.9(4) . .
C26 S2 C29 89.3(4) . .
C8 O1 Tb1 122.2(3) . .
C8 O1 Tb2 138.6(3) . .
Tb1 O1 Tb2 96.12(11) . .
C23 O2 Tb2 119.8(3) . .
C23 O2 Tb1 119.9(3) . 3_665
Tb2 O2 Tb1 107.21(11) . 3_665
C38 O3 Tb1 120.8(3) . .
C38 O3 Tb2 142.6(3) . .
Tb1 O3 Tb2 96.66(10) . .
C47 O4 Tb1 134.9(3) . .
C49 O5 Tb1 135.3(3) . .
C52 O6 Tb2 136.9(4) . .
C54 O7 Tb2 137.3(3) . .
Tb1 O8 Tb2 111.58(11) . 3_665
Tb1 O8 Tb2 99.64(11) . .
Tb2 O8 Tb2 109.51(11) 3_665 .
Tb1 O8 H8 111.8 . .
Tb2 O8 H8 111.8 3_665 .
Tb2 O8 H8 111.8 . .
C1 N1 C9 118.0(4) . .
C1 N1 Tb1 126.4(3) . .
C9 N1 Tb1 115.6(3) . .
C10 N2 C5 120.3(4) . .
C16 N3 C24 118.1(4) . .
C16 N3 Tb2 127.0(3) . .
C24 N3 Tb2 114.9(3) . .
C25 N4 C20 118.5(4) . .
C31 N5 C39 118.1(4) . .
C31 N5 Tb1 126.6(3) . .
C39 N5 Tb1 114.5(3) . .
C40' N6 C40 63.1(9) . .
C40' N6 C35 120.5(5) . .
C40 N6 C35 114.6(9) . .
N1 C1 C2 123.3(5) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C3 C2 C1 119.5(5) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 119.5(5) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C9 C4 C5 120.2(4) . .
C9 C4 C3 116.9(4) . .
C5 C4 C3 122.9(4) . .
C6 C5 N2 125.1(5) . .
C6 C5 C4 118.0(4) . .
N2 C5 C4 117.0(4) . .
C5 C6 C7 122.0(5) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C8 C7 C6 122.0(5) . .
C8 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
O1 C8 C7 123.5(4) . .
O1 C8 C9 119.4(4) . .
C7 C8 C9 117.1(4) . .
N1 C9 C4 122.8(4) . .
N1 C9 C8 116.6(4) . .
C4 C9 C8 120.6(4) . .
N2 C10 C11 121.6(5) . .
N2 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C12 C11 C10 128.6(5) . .
C12 C11 S1 112.4(4) . .
C10 C11 S1 118.9(4) . .
C11 C12 C13 111.7(6) . .
C11 C12 C15 125.4(6) . .
C13 C12 C15 122.9(6) . .
C14 C13 C12 111.8(8) . .
C14 C13 H13 124.1 . .
C12 C13 H13 124.1 . .
C13 C14 S1 113.1(7) . .
C13 C14 H14 123.5 . .
S1 C14 H14 123.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N3 C16 C17 122.8(4) . .
N3 C16 H16 118.6 . .
C17 C16 H16 118.6 . .
C18 C17 C16 119.4(4) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C17 C18 C19 120.0(4) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C20 123.6(4) . .
C18 C19 C24 116.8(4) . .
C20 C19 C24 119.5(4) . .
C21 C20 N4 124.1(4) . .
C21 C20 C19 118.8(4) . .
N4 C20 C19 117.0(4) . .
C20 C21 C22 121.6(4) . .
C20 C21 H21 119.2 . .
C22 C21 H21 119.2 . .
C23 C22 C21 121.2(4) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
O2 C23 C22 123.5(4) . .
O2 C23 C24 118.4(4) . .
C22 C23 C24 118.1(4) . .
N3 C24 C19 122.7(4) . .
N3 C24 C23 117.1(4) . .
C19 C24 C23 120.2(4) . .
N4 C25 C26 122.4(5) . .
N4 C25 H25 118.8 . .
C26 C25 H25 118.8 . .
C25 C26 C27 125.8(6) . .
C25 C26 S2 120.4(5) . .
C27 C26 S2 113.8(4) . .
C28 C27 C30 128.7(7) . .
C28 C27 C26 107.4(7) . .
C30 C27 C26 123.8(5) . .
C29 C28 C27 115.8(7) . .
C29 C28 H28 122.1 . .
C27 C28 H28 122.1 . .
C28 C29 S2 113.7(5) . .
C28 C29 H29 123.1 . .
S2 C29 H29 123.1 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N5 C31 C32 123.1(5) . .
N5 C31 H31 118.5 . .
C32 C31 H31 118.5 . .
C33 C32 C31 119.7(5) . .
C33 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
C32 C33 C34 119.9(4) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C39 C34 C33 117.3(4) . .
C39 C34 C35 119.2(4) . .
C33 C34 C35 123.4(4) . .
C36 C35 C34 118.8(4) . .
C36 C35 N6 124.7(5) . .
C34 C35 N6 116.5(4) . .
C35 C36 C37 122.0(5) . .
C35 C36 H36 119.0 . .
C37 C36 H36 119.0 . .
C38 C37 C36 121.0(4) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
O3 C38 C37 124.1(4) . .
O3 C38 C39 118.3(4) . .
C37 C38 C39 117.6(4) . .
N5 C39 C34 121.9(4) . .
N5 C39 C38 116.7(4) . .
C34 C39 C38 121.4(4) . .
C44 S3 C41 109.5(18) . .
N6 C40 C41 122.1(18) . .
C42 C41 C40 138(2) . .
C42 C41 S3 106.0(18) . .
C40 C41 S3 115.8(17) . .
C41 C42 C43 122(2) . .
C41 C42 C45 115(2) . .
C43 C42 C45 123(2) . .
C42 C43 C44 107(2) . .
S3 C44 C43 95(2) . .
C41' S3' C44' 90.9(6) . .
N6 C40' C41' 119.6(7) . .
C42' C41' C40' 127.5(7) . .
C42' C41' S3' 112.3(5) . .
C40' C41' S3' 120.2(6) . .
C41' C42' C43' 109.5(7) . .
C41' C42' C45' 125.8(7) . .
C43' C42' C45' 124.7(7) . .
C44' C43' C42' 115.7(9) . .
C43' C44' S3' 110.5(10) . .
C58 C59 N8 177.7(14) . .
C47 C46 H46A 109.5 . .
C47 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C47 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O4 C47 C48 124.6(4) . .
O4 C47 C46 116.9(5) . .
C48 C47 C46 118.4(4) . .
C49 C48 C47 125.7(4) . .
C49 C48 H48 117.2 . .
C47 C48 H48 117.2 . .
O5 C49 C48 124.5(4) . .
O5 C49 C50 115.5(4) . .
C48 C49 C50 120.1(4) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52 C51 H51A 109.5 . .
C52 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C52 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O6 C52 C53 124.2(5) . .
O6 C52 C51 116.9(5) . .
C53 C52 C51 118.9(5) . .
C52 C53 C54 123.5(5) . .
C52 C53 H53 118.2 . .
C54 C53 H53 118.2 . .
O7 C54 C53 124.1(5) . .
O7 C54 C55 117.3(5) . .
C53 C54 C55 118.6(5) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
N7 C56 C57 178.0(8) . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O5 2.314(3) .
Tb1 O4 2.331(3) .
Tb1 O8 2.334(3) .
Tb1 O3 2.378(3) .
Tb1 O1 2.378(3) .
Tb1 O2 2.420(3) 3_665
Tb1 N5 2.532(4) .
Tb1 N1 2.552(4) .
Tb1 Tb2 3.5917(3) .
Tb1 Tb2 3.8670(3) 3_665
Tb2 O6 2.304(4) .
Tb2 O8 2.342(3) 3_665
Tb2 O7 2.352(3) .
Tb2 O8 2.367(3) .
Tb2 O2 2.384(3) .
Tb2 O3 2.430(3) .
Tb2 O1 2.450(3) .
Tb2 N3 2.550(4) .
Tb2 Tb2 3.8458(5) 3_665
Tb2 Tb1 3.8671(3) 3_665
S1 C14 1.687(10) .
S1 C11 1.725(6) .
S2 C26 1.694(7) .
S2 C29 1.748(8) .
O1 C8 1.323(6) .
O2 C23 1.343(5) .
O2 Tb1 2.420(3) 3_665
O3 C38 1.327(5) .
O4 C47 1.269(6) .
O5 C49 1.281(6) .
O6 C52 1.277(7) .
O7 C54 1.255(6) .
O8 Tb2 2.342(3) 3_665
O8 H8 1.0000 .
N1 C1 1.320(6) .
N1 C9 1.372(6) .
N2 C10 1.279(7) .
N2 C5 1.404(6) .
N3 C16 1.330(6) .
N3 C24 1.366(6) .
N4 C25 1.273(6) .
N4 C20 1.414(5) .
N5 C31 1.312(6) .
N5 C39 1.388(6) .
N6 C40' 1.287(8) .
N6 C40 1.35(2) .
N6 C35 1.424(6) .
C1 C2 1.408(7) .
C1 H1 0.9500 .
C2 C3 1.360(7) .
C2 H2 0.9500 .
C3 C4 1.427(7) .
C3 H3 0.9500 .
C4 C9 1.415(7) .
C4 C5 1.420(7) .
C5 C6 1.374(7) .
C6 C7 1.397(7) .
C6 H6 0.9500 .
C7 C8 1.382(7) .
C7 H7 0.9500 .
C8 C9 1.428(6) .
C10 C11 1.432(7) .
C10 H10 0.9500 .
C11 C12 1.372(8) .
C12 C13 1.408(10) .
C12 C15 1.480(9) .
C13 C14 1.383(13) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.405(7) .
C16 H16 0.9500 .
C17 C18 1.366(7) .
C17 H17 0.9500 .
C18 C19 1.410(7) .
C18 H18 0.9500 .
C19 C20 1.421(6) .
C19 C24 1.422(6) .
C20 C21 1.375(7) .
C21 C22 1.411(6) .
C21 H21 0.9500 .
C22 C23 1.378(6) .
C22 H22 0.9500 .
C23 C24 1.430(6) .
C25 C26 1.441(7) .
C25 H25 0.9500 .
C26 C27 1.472(9) .
C27 C28 1.394(10) .
C27 C30 1.463(11) .
C28 C29 1.322(12) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.408(7) .
C31 H31 0.9500 .
C32 C33 1.348(7) .
C32 H32 0.9500 .
C33 C34 1.412(7) .
C33 H33 0.9500 .
C34 C39 1.409(6) .
C34 C35 1.422(7) .
C35 C36 1.381(7) .
C36 C37 1.411(6) .
C36 H36 0.9500 .
C37 C38 1.381(6) .
C37 H37 0.9500 .
C38 C39 1.440(6) .
S3 C44 1.47(5) .
S3 C41 1.88(3) .
C40 C41 1.45(3) .
C41 C42 1.25(3) .
C42 C43 1.37(3) .
C42 C45 1.492(11) .
C43 C44 1.99(5) .
S3' C41' 1.717(8) .
S3' C44' 1.779(13) .
C40' C41' 1.451(9) .
C41' C42' 1.403(10) .
C42' C43' 1.448(11) .
C42' C45' 1.536(8) .
C43' C44' 1.305(17) .
N8 C59 1.481(17) .
C59 C58 1.093(16) .
C46 C47 1.500(6) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.392(7) .
C48 C49 1.389(7) .
C48 H48 0.9500 .
C49 C50 1.506(7) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.512(8) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.392(8) .
C53 C54 1.397(8) .
C53 H53 0.9500 .
C54 C55 1.510(7) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
N7 C56 1.143(8) .
C56 C57 1.437(9) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
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_4
O5 Tb1 Tb2 O6 -134.4(5) . .
O4 Tb1 Tb2 O6 -91.93(13) . .
O8 Tb1 Tb2 O6 -143.07(15) . .
O3 Tb1 Tb2 O6 91.39(15) . .
O1 Tb1 Tb2 O6 -22.29(15) . .
O2 Tb1 Tb2 O6 162.53(12) 3_665 .
N5 Tb1 Tb2 O6 75.34(14) . .
N1 Tb1 Tb2 O6 -7.72(13) . .
Tb2 Tb1 Tb2 O6 -178.21(10) 3_665 .
O5 Tb1 Tb2 O8 65.7(5) . 3_665
O4 Tb1 Tb2 O8 108.17(11) . 3_665
O8 Tb1 Tb2 O8 57.03(15) . 3_665
O3 Tb1 Tb2 O8 -68.51(13) . 3_665
O1 Tb1 Tb2 O8 177.81(13) . 3_665
O2 Tb1 Tb2 O8 2.63(9) 3_665 3_665
N5 Tb1 Tb2 O8 -84.56(11) . 3_665
N1 Tb1 Tb2 O8 -167.62(11) . 3_665
Tb2 Tb1 Tb2 O8 21.89(7) 3_665 3_665
O5 Tb1 Tb2 O7 138.7(5) . .
O4 Tb1 Tb2 O7 -178.87(12) . .
O8 Tb1 Tb2 O7 130.00(14) . .
O3 Tb1 Tb2 O7 4.45(15) . .
O1 Tb1 Tb2 O7 -109.23(15) . .
O2 Tb1 Tb2 O7 75.60(12) 3_665 .
N5 Tb1 Tb2 O7 -11.59(13) . .
N1 Tb1 Tb2 O7 -94.65(13) . .
Tb2 Tb1 Tb2 O7 94.85(10) 3_665 .
O5 Tb1 Tb2 O8 8.7(5) . .
O4 Tb1 Tb2 O8 51.14(13) . .
O3 Tb1 Tb2 O8 -125.54(16) . .
O1 Tb1 Tb2 O8 120.77(15) . .
O2 Tb1 Tb2 O8 -54.40(13) 3_665 .
N5 Tb1 Tb2 O8 -141.59(14) . .
N1 Tb1 Tb2 O8 135.35(13) . .
Tb2 Tb1 Tb2 O8 -35.15(11) 3_665 .
O5 Tb1 Tb2 O2 8.6(5) . .
O4 Tb1 Tb2 O2 51.11(14) . .
O8 Tb1 Tb2 O2 -0.03(15) . .
O3 Tb1 Tb2 O2 -125.57(16) . .
O1 Tb1 Tb2 O2 120.74(16) . .
O2 Tb1 Tb2 O2 -54.43(16) 3_665 .
N5 Tb1 Tb2 O2 -141.62(15) . .
N1 Tb1 Tb2 O2 135.32(14) . .
Tb2 Tb1 Tb2 O2 -35.18(12) 3_665 .
O5 Tb1 Tb2 O3 134.2(5) . .
O4 Tb1 Tb2 O3 176.68(14) . .
O8 Tb1 Tb2 O3 125.54(16) . .
O1 Tb1 Tb2 O3 -113.68(16) . .
O2 Tb1 Tb2 O3 71.14(13) 3_665 .
N5 Tb1 Tb2 O3 -16.05(15) . .
N1 Tb1 Tb2 O3 -99.11(14) . .
Tb2 Tb1 Tb2 O3 90.40(11) 3_665 .
O5 Tb1 Tb2 O1 -112.1(5) . .
O4 Tb1 Tb2 O1 -69.64(13) . .
O8 Tb1 Tb2 O1 -120.77(15) . .
O3 Tb1 Tb2 O1 113.68(16) . .
O2 Tb1 Tb2 O1 -175.17(13) 3_665 .
N5 Tb1 Tb2 O1 97.64(14) . .
N1 Tb1 Tb2 O1 14.58(13) . .
Tb2 Tb1 Tb2 O1 -155.92(11) 3_665 .
O5 Tb1 Tb2 N3 -48.3(5) . .
O4 Tb1 Tb2 N3 -5.83(12) . .
O8 Tb1 Tb2 N3 -56.97(14) . .
O3 Tb1 Tb2 N3 177.49(14) . .
O1 Tb1 Tb2 N3 63.81(14) . .
O2 Tb1 Tb2 N3 -111.37(11) 3_665 .
N5 Tb1 Tb2 N3 161.44(13) . .
N1 Tb1 Tb2 N3 78.38(12) . .
Tb2 Tb1 Tb2 N3 -92.12(9) 3_665 .
O5 Tb1 Tb2 Tb2 43.8(5) . 3_665
O4 Tb1 Tb2 Tb2 86.28(8) . 3_665
O8 Tb1 Tb2 Tb2 35.15(11) . 3_665
O3 Tb1 Tb2 Tb2 -90.40(11) . 3_665
O1 Tb1 Tb2 Tb2 155.92(11) . 3_665
O2 Tb1 Tb2 Tb2 -19.25(7) 3_665 3_665
N5 Tb1 Tb2 Tb2 -106.44(9) . 3_665
N1 Tb1 Tb2 Tb2 170.50(8) . 3_665
O5 Tb1 Tb2 Tb1 43.8(5) . 3_665
O4 Tb1 Tb2 Tb1 86.28(8) . 3_665
O8 Tb1 Tb2 Tb1 35.15(11) . 3_665
O3 Tb1 Tb2 Tb1 -90.40(11) . 3_665
O1 Tb1 Tb2 Tb1 155.92(11) . 3_665
O2 Tb1 Tb2 Tb1 -19.26(7) 3_665 3_665
N5 Tb1 Tb2 Tb1 -106.44(9) . 3_665
N1 Tb1 Tb2 Tb1 170.50(8) . 3_665
Tb2 Tb1 Tb2 Tb1 0.0 3_665 3_665
O5 Tb1 O1 C8 -29.0(4) . .
O4 Tb1 O1 C8 -85.1(3) . .
O8 Tb1 O1 C8 -160.2(3) . .
O3 Tb1 O1 C8 122.2(3) . .
O2 Tb1 O1 C8 170.4(3) 3_665 .
N5 Tb1 O1 C8 67.1(3) . .
N1 Tb1 O1 C8 -1.3(3) . .
Tb2 Tb1 O1 C8 163.5(4) . .
Tb2 Tb1 O1 C8 -174.9(3) 3_665 .
O5 Tb1 O1 Tb2 167.46(12) . .
O4 Tb1 O1 Tb2 111.41(11) . .
O8 Tb1 O1 Tb2 36.30(10) . .
O3 Tb1 O1 Tb2 -41.30(10) . .
O2 Tb1 O1 Tb2 6.87(18) 3_665 .
N5 Tb1 O1 Tb2 -96.45(12) . .
N1 Tb1 O1 Tb2 -164.78(14) . .
Tb2 Tb1 O1 Tb2 21.56(9) 3_665 .
O6 Tb2 O1 C8 1.9(4) . .
O8 Tb2 O1 C8 -161.7(4) 3_665 .
O7 Tb2 O1 C8 -57.5(4) . .
O8 Tb2 O1 C8 165.1(4) . .
O2 Tb2 O1 C8 79.2(4) . .
O3 Tb2 O1 C8 -117.8(4) . .
N3 Tb2 O1 C8 87.0(4) . .
Tb1 Tb2 O1 C8 -158.7(4) . .
Tb2 Tb2 O1 C8 179.7(4) 3_665 .
Tb1 Tb2 O1 C8 150.8(3) 3_665 .
O6 Tb2 O1 Tb1 160.65(13) . .
O8 Tb2 O1 Tb1 -2.96(17) 3_665 .
O7 Tb2 O1 Tb1 101.24(14) . .
O8 Tb2 O1 Tb1 -36.19(9) . .
O2 Tb2 O1 Tb1 -122.09(16) . .
O3 Tb2 O1 Tb1 40.91(10) . .
N3 Tb2 O1 Tb1 -114.32(13) . .
Tb2 Tb2 O1 Tb1 -21.62(9) 3_665 .
Tb1 Tb2 O1 Tb1 -50.50(19) 3_665 .
O6 Tb2 O2 C23 65.7(3) . .
O8 Tb2 O2 C23 -145.7(3) 3_665 .
O7 Tb2 O2 C23 137.2(3) . .
O8 Tb2 O2 C23 -83.0(3) . .
O3 Tb2 O2 C23 -159.7(3) . .
O1 Tb2 O2 C23 -9.0(4) . .
N3 Tb2 O2 C23 -17.3(3) . .
Tb1 Tb2 O2 C23 -83.0(3) . .
Tb2 Tb2 O2 C23 -113.8(3) 3_665 .
Tb1 Tb2 O2 C23 -141.2(4) 3_665 .
O6 Tb2 O2 Tb1 -153.05(13) . 3_665
O8 Tb2 O2 Tb1 -4.52(10) 3_665 3_665
O7 Tb2 O2 Tb1 -81.59(12) . 3_665
O8 Tb2 O2 Tb1 58.24(13) . 3_665
O3 Tb2 O2 Tb1 -18.5(2) . 3_665
O1 Tb2 O2 Tb1 132.21(15) . 3_665
N3 Tb2 O2 Tb1 123.89(15) . 3_665
Tb1 Tb2 O2 Tb1 58.26(16) . 3_665
Tb2 Tb2 O2 Tb1 27.48(9) 3_665 3_665
O5 Tb1 O3 C38 11.1(4) . .
O4 Tb1 O3 C38 175.3(3) . .
O8 Tb1 O3 C38 146.8(3) . .
O1 Tb1 O3 C38 -137.6(3) . .
O2 Tb1 O3 C38 74.5(3) 3_665 .
N5 Tb1 O3 C38 -16.1(3) . .
N1 Tb1 O3 C38 -83.9(3) . .
Tb2 Tb1 O3 C38 -179.4(4) . .
Tb2 Tb1 O3 C38 110.6(3) 3_665 .
O5 Tb1 O3 Tb2 -169.55(14) . .
O4 Tb1 O3 Tb2 -5.3(2) . .
O8 Tb1 O3 Tb2 -33.77(10) . .
O1 Tb1 O3 Tb2 41.76(10) . .
O2 Tb1 O3 Tb2 -106.12(11) 3_665 .
N5 Tb1 O3 Tb2 163.27(15) . .
N1 Tb1 O3 Tb2 95.47(12) . .
Tb2 Tb1 O3 Tb2 -70.04(8) 3_665 .
O6 Tb2 O3 C38 69.1(5) . .
O8 Tb2 O3 C38 -73.6(5) 3_665 .
O7 Tb2 O3 C38 2.9(5) . .
O8 Tb2 O3 C38 -147.3(5) . .
O2 Tb2 O3 C38 -60.1(5) . .
O1 Tb2 O3 C38 138.2(5) . .
N3 Tb2 O3 C38 175.5(4) . .
Tb1 Tb2 O3 C38 179.1(5) . .
Tb2 Tb2 O3 C38 -110.0(5) 3_665 .
Tb1 Tb2 O3 C38 -71.8(5) 3_665 .
O6 Tb2 O3 Tb1 -110.05(12) . .
O8 Tb2 O3 Tb1 107.22(12) 3_665 .
O7 Tb2 O3 Tb1 -176.25(13) . .
O8 Tb2 O3 Tb1 33.57(10) . .
O2 Tb2 O3 Tb1 120.77(16) . .
O1 Tb2 O3 Tb1 -40.98(10) . .
N3 Tb2 O3 Tb1 -3.7(2) . .
Tb2 Tb2 O3 Tb1 70.87(8) 3_665 .
Tb1 Tb2 O3 Tb1 109.04(8) 3_665 .
O5 Tb1 O4 C47 8.8(4) . .
O8 Tb1 O4 C47 -133.3(4) . .
O3 Tb1 O4 C47 -161.5(4) . .
O1 Tb1 O4 C47 155.1(4) . .
O2 Tb1 O4 C47 -69.5(4) 3_665 .
N5 Tb1 O4 C47 40.3(5) . .
N1 Tb1 O4 C47 88.4(4) . .
Tb2 Tb1 O4 C47 -165.1(4) . .
Tb2 Tb1 O4 C47 -103.3(4) 3_665 .
O4 Tb1 O5 C49 -6.2(4) . .
O8 Tb1 O5 C49 45.0(5) . .
O3 Tb1 O5 C49 163.7(4) . .
O1 Tb1 O5 C49 -65.1(5) . .
O2 Tb1 O5 C49 101.3(4) 3_665 .
N5 Tb1 O5 C49 -171.1(4) . .
N1 Tb1 O5 C49 -90.9(4) . .
Tb2 Tb1 O5 C49 37.6(8) . .
Tb2 Tb1 O5 C49 78.7(4) 3_665 .
O8 Tb2 O6 C52 44.3(6) 3_665 .
O7 Tb2 O6 C52 18.0(5) . .
O8 Tb2 O6 C52 -144.1(5) . .
O2 Tb2 O6 C52 99.8(5) . .
O3 Tb2 O6 C52 -55.0(5) . .
O1 Tb2 O6 C52 -115.3(5) . .
N3 Tb2 O6 C52 165.8(5) . .
Tb1 Tb2 O6 C52 -100.6(5) . .
Tb2 Tb2 O6 C52 109.3(16) 3_665 .
Tb1 Tb2 O6 C52 81.2(5) 3_665 .
O6 Tb2 O7 C54 -10.2(5) . .
O8 Tb2 O7 C54 -174.3(5) 3_665 .
O8 Tb2 O7 C54 154.3(4) . .
O2 Tb2 O7 C54 -102.3(5) . .
O3 Tb2 O7 C54 107.4(5) . .
O1 Tb2 O7 C54 53.7(5) . .
N3 Tb2 O7 C54 -64.9(5) . .
Tb1 Tb2 O7 C54 104.4(5) . .
Tb2 Tb2 O7 C54 173.2(5) 3_665 .
Tb1 Tb2 O7 C54 -139.4(5) 3_665 .
O5 Tb1 O8 Tb2 66.16(17) . 3_665
O4 Tb1 O8 Tb2 117.56(14) . 3_665
O3 Tb1 O8 Tb2 -80.46(13) . 3_665
O1 Tb1 O8 Tb2 -153.74(15) . 3_665
O2 Tb1 O8 Tb2 4.75(11) 3_665 3_665
N5 Tb1 O8 Tb2 -58.0(2) . 3_665
N1 Tb1 O8 Tb2 180.00(12) . 3_665
Tb2 Tb1 O8 Tb2 -115.57(15) . 3_665
O5 Tb1 O8 Tb2 -178.28(10) . .
O4 Tb1 O8 Tb2 -126.88(13) . .
O3 Tb1 O8 Tb2 35.10(10) . .
O1 Tb1 O8 Tb2 -38.17(10) . .
O2 Tb1 O8 Tb2 120.32(12) 3_665 .
N5 Tb1 O8 Tb2 57.57(19) . .
N1 Tb1 O8 Tb2 -64.44(16) . .
Tb2 Tb1 O8 Tb2 115.57(15) 3_665 .
O6 Tb2 O8 Tb1 68.2(2) . .
O8 Tb2 O8 Tb1 -117.13(15) 3_665 .
O7 Tb2 O8 Tb1 -84.80(17) . .
O2 Tb2 O8 Tb1 179.98(9) . .
O3 Tb2 O8 Tb1 -34.58(10) . .
O1 Tb2 O8 Tb1 37.36(10) . .
N3 Tb2 O8 Tb1 120.30(13) . .
Tb2 Tb2 O8 Tb1 -117.13(15) 3_665 .
Tb1 Tb2 O8 Tb1 -149.29(9) 3_665 .
O6 Tb2 O8 Tb2 -174.69(17) . 3_665
O8 Tb2 O8 Tb2 0.0 3_665 3_665
O7 Tb2 O8 Tb2 32.3(2) . 3_665
O2 Tb2 O8 Tb2 -62.89(13) . 3_665
O3 Tb2 O8 Tb2 82.55(12) . 3_665
O1 Tb2 O8 Tb2 154.50(14) . 3_665
N3 Tb2 O8 Tb2 -122.57(14) . 3_665
Tb1 Tb2 O8 Tb2 117.13(15) . 3_665
Tb1 Tb2 O8 Tb2 -32.16(9) 3_665 3_665
O5 Tb1 N1 C1 -16.2(4) . .
O4 Tb1 N1 C1 -91.8(4) . .
O8 Tb1 N1 C1 -151.2(3) . .
O3 Tb1 N1 C1 126.4(4) . .
O1 Tb1 N1 C1 -178.3(4) . .
O2 Tb1 N1 C1 17.1(5) 3_665 .
N5 Tb1 N1 C1 66.3(4) . .
Tb2 Tb1 N1 C1 170.9(3) . .
Tb2 Tb1 N1 C1 -151.2(3) 3_665 .
O5 Tb1 N1 C9 165.0(3) . .
O4 Tb1 N1 C9 89.4(3) . .
O8 Tb1 N1 C9 30.1(3) . .
O3 Tb1 N1 C9 -52.4(3) . .
O1 Tb1 N1 C9 2.9(3) . .
O2 Tb1 N1 C9 -161.7(3) 3_665 .
N5 Tb1 N1 C9 -112.5(3) . .
Tb2 Tb1 N1 C9 -7.9(3) . .
Tb2 Tb1 N1 C9 30.1(5) 3_665 .
O6 Tb2 N3 C16 97.0(4) . .
O8 Tb2 N3 C16 -116.8(4) 3_665 .
O7 Tb2 N3 C16 148.2(4) . .
O8 Tb2 N3 C16 -56.6(4) . .
O2 Tb2 N3 C16 -170.7(4) . .
O3 Tb2 N3 C16 -20.4(5) . .
O1 Tb2 N3 C16 14.3(4) . .
Tb1 Tb2 N3 C16 -22.8(4) . .
Tb2 Tb2 N3 C16 -85.7(4) 3_665 .
Tb1 Tb2 N3 C16 -140.9(4) 3_665 .
O6 Tb2 N3 C24 -80.1(3) . .
O8 Tb2 N3 C24 66.1(3) 3_665 .
O7 Tb2 N3 C24 -28.9(4) . .
O8 Tb2 N3 C24 126.3(3) . .
O2 Tb2 N3 C24 12.2(3) . .
O3 Tb2 N3 C24 162.5(3) . .
O1 Tb2 N3 C24 -162.8(3) . .
Tb1 Tb2 N3 C24 160.1(3) . .
Tb2 Tb2 N3 C24 97.2(3) 3_665 .
Tb1 Tb2 N3 C24 42.0(3) 3_665 .
O5 Tb1 N5 C31 17.9(4) . .
O4 Tb1 N5 C31 -12.8(6) . .
O8 Tb1 N5 C31 158.5(4) . .
O3 Tb1 N5 C31 -178.2(4) . .
O1 Tb1 N5 C31 -121.6(4) . .
O2 Tb1 N5 C31 101.6(4) 3_665 .
N1 Tb1 N5 C31 -61.5(4) . .
Tb2 Tb1 N5 C31 -166.5(4) . .
Tb2 Tb1 N5 C31 127.4(4) 3_665 .
O5 Tb1 N5 C39 -151.1(3) . .
O4 Tb1 N5 C39 178.2(3) . .
O8 Tb1 N5 C39 -10.5(4) . .
O3 Tb1 N5 C39 12.8(3) . .
O1 Tb1 N5 C39 69.4(3) . .
O2 Tb1 N5 C39 -67.4(3) 3_665 .
N1 Tb1 N5 C39 129.5(3) . .
Tb2 Tb1 N5 C39 24.5(3) . .
Tb2 Tb1 N5 C39 -41.6(3) 3_665 .
C9 N1 C1 C2 2.4(7) . .
Tb1 N1 C1 C2 -176.4(3) . .
N1 C1 C2 C3 -0.9(8) . .
C1 C2 C3 C4 -0.9(7) . .
C2 C3 C4 C9 1.1(7) . .
C2 C3 C4 C5 -176.0(5) . .
C10 N2 C5 C6 -27.1(7) . .
C10 N2 C5 C4 154.2(5) . .
C9 C4 C5 C6 -1.4(6) . .
C3 C4 C5 C6 175.6(4) . .
C9 C4 C5 N2 177.4(4) . .
C3 C4 C5 N2 -5.6(7) . .
N2 C5 C6 C7 -177.4(5) . .
C4 C5 C6 C7 1.4(7) . .
C5 C6 C7 C8 1.5(8) . .
Tb1 O1 C8 C7 177.7(3) . .
Tb2 O1 C8 C7 -27.5(7) . .
Tb1 O1 C8 C9 -0.5(5) . .
Tb2 O1 C8 C9 154.3(3) . .
C6 C7 C8 O1 177.7(4) . .
C6 C7 C8 C9 -4.1(7) . .
C1 N1 C9 C4 -2.1(6) . .
Tb1 N1 C9 C4 176.8(3) . .
C1 N1 C9 C8 176.8(4) . .
Tb1 N1 C9 C8 -4.3(4) . .
C5 C4 C9 N1 177.5(4) . .
C3 C4 C9 N1 0.4(6) . .
C5 C4 C9 C8 -1.3(6) . .
C3 C4 C9 C8 -178.5(4) . .
O1 C8 C9 N1 3.4(6) . .
C7 C8 C9 N1 -175.0(4) . .
O1 C8 C9 C4 -177.7(4) . .
C7 C8 C9 C4 4.0(6) . .
C5 N2 C10 C11 179.5(5) . .
N2 C10 C11 C12 170.2(6) . .
N2 C10 C11 S1 -6.1(8) . .
C14 S1 C11 C12 -0.7(7) . .
C14 S1 C11 C10 176.1(7) . .
C10 C11 C12 C13 -173.3(8) . .
S1 C11 C12 C13 3.2(9) . .
C10 C11 C12 C15 9.8(12) . .
S1 C11 C12 C15 -173.7(6) . .
C11 C12 C13 C14 -4.6(13) . .
C15 C12 C13 C14 172.3(9) . .
C12 C13 C14 S1 4.1(14) . .
C11 S1 C14 C13 -2.0(11) . .
C24 N3 C16 C17 -1.0(7) . .
Tb2 N3 C16 C17 -178.0(4) . .
N3 C16 C17 C18 3.1(8) . .
C16 C17 C18 C19 -1.5(8) . .
C17 C18 C19 C20 179.0(5) . .
C17 C18 C19 C24 -1.9(7) . .
C25 N4 C20 C21 -35.4(7) . .
C25 N4 C20 C19 147.6(5) . .
C18 C19 C20 C21 -179.3(5) . .
C24 C19 C20 C21 1.6(7) . .
C18 C19 C20 N4 -2.1(7) . .
C24 C19 C20 N4 178.8(4) . .
N4 C20 C21 C22 177.6(5) . .
C19 C20 C21 C22 -5.5(7) . .
C20 C21 C22 C23 2.6(7) . .
Tb2 O2 C23 C22 -161.0(4) . .
Tb1 O2 C23 C22 62.6(5) 3_665 .
Tb2 O2 C23 C24 21.2(5) . .
Tb1 O2 C23 C24 -115.2(4) 3_665 .
C21 C22 C23 O2 -173.6(4) . .
C21 C22 C23 C24 4.2(7) . .
C16 N3 C24 C19 -2.7(7) . .
Tb2 N3 C24 C19 174.7(3) . .
C16 N3 C24 C23 175.6(4) . .
Tb2 N3 C24 C23 -7.1(5) . .
C18 C19 C24 N3 4.1(7) . .
C20 C19 C24 N3 -176.7(4) . .
C18 C19 C24 C23 -174.1(4) . .
C20 C19 C24 C23 5.1(7) . .
O2 C23 C24 N3 -8.3(6) . .
C22 C23 C24 N3 173.8(4) . .
O2 C23 C24 C19 170.0(4) . .
C22 C23 C24 C19 -7.9(7) . .
C20 N4 C25 C26 178.4(5) . .
N4 C25 C26 C27 174.5(5) . .
N4 C25 C26 S2 -2.2(8) . .
C29 S2 C26 C25 177.0(5) . .
C29 S2 C26 C27 -0.1(5) . .
C25 C26 C27 C28 -176.2(6) . .
S2 C26 C27 C28 0.7(6) . .
C25 C26 C27 C30 1.4(9) . .
S2 C26 C27 C30 178.3(6) . .
C30 C27 C28 C29 -178.6(7) . .
C26 C27 C28 C29 -1.3(9) . .
C27 C28 C29 S2 1.3(10) . .
C26 S2 C29 C28 -0.7(6) . .
C39 N5 C31 C32 -0.7(8) . .
Tb1 N5 C31 C32 -169.3(4) . .
N5 C31 C32 C33 1.5(8) . .
C31 C32 C33 C34 -0.2(8) . .
C32 C33 C34 C39 -1.7(8) . .
C32 C33 C34 C35 178.1(5) . .
C39 C34 C35 C36 1.6(8) . .
C33 C34 C35 C36 -178.1(5) . .
C39 C34 C35 N6 178.0(5) . .
C33 C34 C35 N6 -1.7(8) . .
C40' N6 C35 C36 -28.1(9) . .
C40 N6 C35 C36 44.0(12) . .
C40' N6 C35 C34 155.7(6) . .
C40 N6 C35 C34 -132.2(10) . .
C34 C35 C36 C37 -2.4(8) . .
N6 C35 C36 C37 -178.5(5) . .
C35 C36 C37 C38 0.5(8) . .
Tb1 O3 C38 C37 -161.9(4) . .
Tb2 O3 C38 C37 19.1(8) . .
Tb1 O3 C38 C39 17.7(5) . .
Tb2 O3 C38 C39 -161.3(3) . .
C36 C37 C38 O3 -178.3(5) . .
C36 C37 C38 C39 2.1(7) . .
C31 N5 C39 C34 -1.4(7) . .
Tb1 N5 C39 C34 168.6(4) . .
C31 N5 C39 C38 -179.7(4) . .
Tb1 N5 C39 C38 -9.7(5) . .
C33 C34 C39 N5 2.6(7) . .
C35 C34 C39 N5 -177.2(4) . .
C33 C34 C39 C38 -179.2(4) . .
C35 C34 C39 C38 1.0(7) . .
O3 C38 C39 N5 -4.2(6) . .
C37 C38 C39 N5 175.4(4) . .
O3 C38 C39 C34 177.5(4) . .
C37 C38 C39 C34 -2.9(7) . .
C40' N6 C40 C41 -63.4(17) . .
C35 N6 C40 C41 -176.6(15) . .
N6 C40 C41 C42 179(3) . .
N6 C40 C41 S3 1(3) . .
C44 S3 C41 C42 4(3) . .
C44 S3 C41 C40 -177(2) . .
C40 C41 C42 C43 177(3) . .
S3 C41 C42 C43 -4(3) . .
C40 C41 C42 C45 -3(5) . .
S3 C41 C42 C45 175(2) . .
C41 C42 C43 C44 3(3) . .
C45 C42 C43 C44 -177(3) . .
C41 S3 C44 C43 -2(2) . .
C42 C43 C44 S3 0(3) . .
C40 N6 C40' C41' 70.5(11) . .
C35 N6 C40' C41' 174.6(6) . .
N6 C40' C41' C42' -174.0(8) . .
N6 C40' C41' S3' 3.9(10) . .
C44' S3' C41' C42' 5.9(8) . .
C44' S3' C41' C40' -172.3(7) . .
C40' C41' C42' C43' 177.0(8) . .
S3' C41' C42' C43' -1.1(10) . .
C40' C41' C42' C45' -2.6(15) . .
S3' C41' C42' C45' 179.3(9) . .
C41' C42' C43' C44' -6.8(13) . .
C45' C42' C43' C44' 172.8(11) . .
C42' C43' C44' S3' 11.2(13) . .
C41' S3' C44' C43' -9.8(9) . .
Tb1 O4 C47 C48 -6.9(7) . .
Tb1 O4 C47 C46 175.0(3) . .
O4 C47 C48 C49 -2.5(8) . .
C46 C47 C48 C49 175.6(5) . .
Tb1 O5 C49 C48 1.7(7) . .
Tb1 O5 C49 C50 -179.1(3) . .
C47 C48 C49 O5 5.1(8) . .
C47 C48 C49 C50 -174.1(5) . .
Tb2 O6 C52 C53 -18.5(9) . .
Tb2 O6 C52 C51 161.7(5) . .
O6 C52 C53 C54 2.2(10) . .
C51 C52 C53 C54 -178.1(6) . .
Tb2 O7 C54 C53 3.1(8) . .
Tb2 O7 C54 C55 -178.2(4) . .
C52 C53 C54 O7 4.9(9) . .
C52 C53 C54 C55 -173.8(6) . .
