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#$Date: 2021-12-02 10:39:42 +0200 (Thu, 02 Dec 2021) $
#$Revision: 270976 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565477.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.
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data_1565477
loop_
_publ_author_name
'Zhuravlev, Konstantin P.'
'Tsaryuk, Vera I.'
'Vologzhanina, Anna V.'
'Dorovatovskii, Pavel V.'
'Zubavichus, Yan V.'
'Kudryashova, Valentina A.'
'Klemenkova, Zinaida S.'
_publ_section_title
;
 Structural peculiarities and luminescence of europium
 dipivaloylmethanates with 2,2′-bipyridine derivatives.
 Polymorphism of [Eu(DPM)3Bpy]
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119294
_journal_paper_doi               10.1016/j.ica.2019.119294
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C43 H65 N2 O6 Tb'
_chemical_formula_sum            'C43 H65 N2 O6 Tb'
_chemical_formula_weight         864.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.015(3)
_cell_length_b                   24.423(3)
_cell_length_c                   12.9837(14)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.30
_cell_volume                     8883.6(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1551
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            155430
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         30.145
_diffrn_reflns_theta_min         1.106
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      .
_exptl_crystal_description       prism
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.424
_refine_diff_density_min         -2.295
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details
;
 Flack x determined using 7321 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         26150
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+50.1223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                19329
_reflns_number_total             26150
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-502-119246.cif
_cod_data_source_block           3c
_cod_original_cell_volume        8883.5(16)
_cod_database_code               1565477
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C75 \\sim C34A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C74A \\sim C35A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C73 \\sim C33A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C85 \\sim C19A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C21A \\sim C86: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C84A \\sim C20A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C54 \\sim C23A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C56 \\sim C22A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C24A \\sim C55: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C43A) \\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C41A) \\sim Ueq: with sigma
of 0.007 and sigma for terminal atoms of 0.014
3. Others
 Fixed Sof: C21A(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C24A(0.5) H24A(0.5)
 H24B(0.5) H24C(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C56(0.5) H56A(0.5)
 H56B(0.5) H56C(0.5) C73(0.5) H73A(0.5) H73B(0.5) H73C(0.5) C74A(0.5) H74A(0.5)
 H74B(0.5) H74C(0.5) C75(0.5) H75A(0.5) H75B(0.5) H75C(0.5) C84A(0.5) H84A(0.5)
 H84B(0.5) H84C(0.5) C85(0.5) H85A(0.5) H85B(0.5) H85C(0.5) C19A(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C20A(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C22A(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) C23A(0.5) H23A(0.5) H23B(0.5) H23C(0.5)
 C33A(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C34A(0.5) H34A(0.5) H34B(0.5)
 H34C(0.5) C35A(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C55(0.5) H55A(0.5) H55B(0.5)
 H55C(0.5) C86(0.5) H86A(0.5) H86B(0.5) H86C(0.5)
 Fixed Uiso: C21A(0.07)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C16(H16),
 C27(H27), C38(H38), C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C7A(H7A), C8A(H8A),
  C9A(H9A), C10A(H10A), C16A(H16A), C27A(H27A), C38A(H38A)
4.b Idealised Me refined as rotating group:
 C11(H11D,H11E,H11F), C12(H12D,H12E,H12F), C13(H13D,H13E,H13F), C19(H19D,H19E,
 H19F), C20(H20D,H20E,H20F), C21(H21D,H21E,H21F), C22(H22D,H22E,H22F), C23(H23D,
 H23E,H23F), C24(H24D,H24E,H24F), C30(H30D,H30E,H30F), C31(H31D,H31E,H31F),
 C32(H32D,H32E,H32F), C33(H33D,H33E,H33F), C34(H34D,H34E,H34F), C35(H35D,H35E,
 H35F), C41(H41D,H41E,H41F), C42(H42D,H42E,H42F), C43(H43D,H43E,H43F),
 C11A(H11A,H11B,H11C), C12A(H12A,H12B,H12C), C13A(H13A,H13B,H13C), C30A(H30A,
 H30B,H30C), C31A(H31A,H31B,H31C), C32A(H32A,H32B,H32C), C41A(H41A,H41B,H41C),
 C42A(H42A,H42B,H42C), C43A(H43A,H43B,H43C), C21A(H21A,H21B,H21C), C24A(H24A,
 H24B,H24C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C73(H73A,H73B,H73C),
 C74A(H74A,H74B,H74C), C75(H75A,H75B,H75C), C84A(H84A,H84B,H84C), C85(H85A,H85B,
 H85C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C22A(H22A,H22B,H22C),
 C23A(H23A,H23B,H23C), C33A(H33A,H33B,H33C), C34A(H34A,H34B,H34C), C35A(H35A,
 H35B,H35C), C55(H55A,H55B,H55C), C86(H86A,H86B,H86C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.27943(2) 0.47168(2) 0.30438(4) 0.01859(8) Uani 1 1 d . . . . .
O1 O 0.2798(3) 0.5646(2) 0.3397(5) 0.0292(16) Uani 1 1 d . . . . .
O2 O 0.2351(2) 0.5141(2) 0.1768(5) 0.0238(14) Uani 1 1 d . . . . .
O3 O 0.2826(3) 0.3883(3) 0.3980(5) 0.0257(15) Uani 1 1 d . . . . .
O4 O 0.3422(2) 0.4767(3) 0.4208(5) 0.0242(14) Uani 1 1 d . . . . .
O5 O 0.3425(2) 0.4982(3) 0.2032(5) 0.0235(15) Uani 1 1 d . . . . .
O6 O 0.2873(2) 0.4069(2) 0.1722(5) 0.0234(15) Uani 1 1 d . . . . .
N1 N 0.1931(2) 0.4338(3) 0.3154(7) 0.0259(16) Uani 1 1 d . . . . .
N2 N 0.2311(3) 0.4875(3) 0.4740(7) 0.0279(19) Uani 1 1 d . . . . .
C1 C 0.1752(4) 0.4073(4) 0.2337(8) 0.028(2) Uani 1 1 d . . . . .
H1 H 0.1934 0.4069 0.1719 0.034 Uiso 1 1 calc R . . . .
C2 C 0.1321(4) 0.3807(4) 0.2347(8) 0.030(2) Uani 1 1 d . . . . .
H2 H 0.1204 0.3627 0.1750 0.036 Uiso 1 1 calc R . . . .
C3 C 0.1065(4) 0.3810(4) 0.3239(9) 0.037(3) Uani 1 1 d . . . . .
H3 H 0.0770 0.3621 0.3284 0.044 Uiso 1 1 calc R . . . .
C4 C 0.1242(4) 0.4092(4) 0.4080(9) 0.035(2) Uani 1 1 d . . . . .
H4 H 0.1063 0.4107 0.4702 0.042 Uiso 1 1 calc R . . . .
C5 C 0.1676(4) 0.4352(4) 0.4018(8) 0.027(2) Uani 1 1 d . . . . .
C6 C 0.1887(4) 0.4657(4) 0.4901(9) 0.036(2) Uani 1 1 d . . . . .
C7 C 0.1653(4) 0.4717(6) 0.5837(9) 0.051(3) Uani 1 1 d . . . . .
H7 H 0.1346 0.4562 0.5934 0.061 Uiso 1 1 calc R . . . .
C8 C 0.1868(5) 0.5001(6) 0.6618(11) 0.061(4) Uani 1 1 d . . . . .
H8 H 0.1714 0.5042 0.7266 0.073 Uiso 1 1 calc R . . . .
C9 C 0.2308(5) 0.5224(5) 0.6446(12) 0.051(3) Uani 1 1 d . . . . .
H9 H 0.2467 0.5423 0.6974 0.061 Uiso 1 1 calc R . . . .
C10 C 0.2517(4) 0.5155(5) 0.5498(9) 0.038(3) Uani 1 1 d . . . . .
H10 H 0.2821 0.5315 0.5378 0.045 Uiso 1 1 calc R . . . .
C11 C 0.3353(5) 0.6592(6) 0.3695(15) 0.088(6) Uani 1 1 d . . . . .
H11D H 0.3432 0.6238 0.4005 0.132 Uiso 1 1 calc GR . . . .
H11E H 0.3437 0.6887 0.4174 0.132 Uiso 1 1 calc GR . . . .
H11F H 0.3533 0.6638 0.3053 0.132 Uiso 1 1 calc GR . . . .
C12 C 0.2640(8) 0.6598(6) 0.4628(12) 0.098(7) Uani 1 1 d . . . . .
H12D H 0.2293 0.6644 0.4604 0.146 Uiso 1 1 calc GR . . . .
H12E H 0.2781 0.6895 0.5034 0.146 Uiso 1 1 calc GR . . . .
H12F H 0.2718 0.6246 0.4949 0.146 Uiso 1 1 calc GR . . . .
C13 C 0.2654(5) 0.7117(4) 0.3060(14) 0.060(4) Uani 1 1 d . . . . .
H13D H 0.2764 0.7165 0.2349 0.091 Uiso 1 1 calc GR . . . .
H13E H 0.2761 0.7428 0.3477 0.091 Uiso 1 1 calc GR . . . .
H13F H 0.2305 0.7097 0.3071 0.091 Uiso 1 1 calc GR . . . .
C14 C 0.2852(5) 0.6613(4) 0.3478(10) 0.049(3) Uani 1 1 d . . . . .
C15 C 0.2685(3) 0.6070(3) 0.2954(11) 0.033(2) Uani 1 1 d . . . . .
C16 C 0.2437(4) 0.6094(4) 0.2004(9) 0.033(2) Uani 1 1 d . . . . .
H16 H 0.2378 0.6444 0.1709 0.040 Uiso 1 1 calc R . . . .
C17 C 0.2274(3) 0.5632(4) 0.1476(9) 0.0270(19) Uani 1 1 d . . . . .
C18 C 0.1980(4) 0.5686(5) 0.0473(8) 0.038(3) Uani 1 1 d . . . . .
C19 C 0.2236(7) 0.5391(8) -0.0366(13) 0.084(6) Uani 1 1 d . . . . .
H19D H 0.2026 0.5356 -0.0966 0.125 Uiso 1 1 calc GR . . . .
H19E H 0.2328 0.5025 -0.0125 0.125 Uiso 1 1 calc GR . . . .
H19F H 0.2523 0.5596 -0.0560 0.125 Uiso 1 1 calc GR . . . .
C20 C 0.1883(6) 0.6276(6) 0.0160(11) 0.072(5) Uani 1 1 d . . . . .
H20D H 0.2187 0.6465 0.0042 0.108 Uiso 1 1 calc GR . . . .
H20E H 0.1707 0.6461 0.0711 0.108 Uiso 1 1 calc GR . . . .
H20F H 0.1693 0.6281 -0.0473 0.108 Uiso 1 1 calc GR . . . .
C21 C 0.1501(5) 0.5426(6) 0.0686(11) 0.068(5) Uani 1 1 d . . . . .
H21D H 0.1284 0.5499 0.0109 0.102 Uiso 1 1 calc GR . . . .
H21E H 0.1366 0.5581 0.1319 0.102 Uiso 1 1 calc GR . . . .
H21F H 0.1541 0.5030 0.0768 0.102 Uiso 1 1 calc GR . . . .
C22 C 0.2379(5) 0.2990(5) 0.4684(10) 0.055(4) Uani 1 1 d . . . . .
H22D H 0.2140 0.3261 0.4480 0.083 Uiso 1 1 calc GR . . . .
H22E H 0.2223 0.2687 0.5048 0.083 Uiso 1 1 calc GR . . . .
H22F H 0.2540 0.2848 0.4068 0.083 Uiso 1 1 calc GR . . . .
C23 C 0.3131(6) 0.2841(5) 0.5685(11) 0.068(4) Uani 1 1 d . . . . .
H23D H 0.3303 0.2725 0.5065 0.103 Uiso 1 1 calc GR . . . .
H23E H 0.2980 0.2522 0.6009 0.103 Uiso 1 1 calc GR . . . .
H23F H 0.3355 0.3009 0.6170 0.103 Uiso 1 1 calc GR . . . .
C24 C 0.2485(7) 0.3456(5) 0.6358(12) 0.077(5) Uani 1 1 d . . . . .
H24D H 0.2714 0.3626 0.6830 0.115 Uiso 1 1 calc GR . . . .
H24E H 0.2331 0.3144 0.6699 0.115 Uiso 1 1 calc GR . . . .
H24F H 0.2242 0.3726 0.6164 0.115 Uiso 1 1 calc GR . . . .
C25 C 0.2746(6) 0.3258(5) 0.5390(9) 0.047(4) Uani 1 1 d . . . . .
C26 C 0.2975(4) 0.3755(4) 0.4855(8) 0.031(2) Uani 1 1 d . . . . .
C27 C 0.3320(4) 0.4048(4) 0.5389(8) 0.036(3) Uani 1 1 d . . . . .
H27 H 0.3412 0.3915 0.6047 0.044 Uiso 1 1 calc R . . . .
C28 C 0.3543(4) 0.4525(4) 0.5032(8) 0.028(2) Uani 1 1 d . . . . .
C29 C 0.3950(4) 0.4779(5) 0.5661(9) 0.038(3) Uani 1 1 d . . . . .
C30 C 0.3813(5) 0.4845(5) 0.6785(8) 0.047(3) Uani 1 1 d . . . . .
H30D H 0.4076 0.5019 0.7160 0.071 Uiso 1 1 calc GR . . . .
H30E H 0.3748 0.4484 0.7084 0.071 Uiso 1 1 calc GR . . . .
H30F H 0.3527 0.5074 0.6837 0.071 Uiso 1 1 calc GR . . . .
C31 C 0.4383(5) 0.4401(7) 0.5599(12) 0.070(4) Uani 1 1 d . . . . .
H31D H 0.4505 0.4396 0.4892 0.105 Uiso 1 1 calc GR . . . .
H31E H 0.4289 0.4030 0.5801 0.105 Uiso 1 1 calc GR . . . .
H31F H 0.4633 0.4534 0.6065 0.105 Uiso 1 1 calc GR . . . .
C32 C 0.4084(5) 0.5321(6) 0.5210(10) 0.056(4) Uani 1 1 d . . . . .
H32D H 0.3803 0.5560 0.5192 0.084 Uiso 1 1 calc GR . . . .
H32E H 0.4204 0.5268 0.4508 0.084 Uiso 1 1 calc GR . . . .
H32F H 0.4333 0.5492 0.5634 0.084 Uiso 1 1 calc GR . . . .
C33 C 0.4321(5) 0.5353(6) 0.1247(13) 0.076(5) Uani 1 1 d . . . . .
H33D H 0.4250 0.5390 0.1983 0.114 Uiso 1 1 calc GR . . . .
H33E H 0.4524 0.5659 0.1027 0.114 Uiso 1 1 calc GR . . . .
H33F H 0.4489 0.5007 0.1127 0.114 Uiso 1 1 calc GR . . . .
C34 C 0.3628(5) 0.5920(5) 0.0871(11) 0.057(4) Uani 1 1 d . . . . .
H34D H 0.3306 0.5923 0.0577 0.086 Uiso 1 1 calc GR . . . .
H34E H 0.3818 0.6214 0.0560 0.086 Uiso 1 1 calc GR . . . .
H34F H 0.3609 0.5977 0.1617 0.086 Uiso 1 1 calc GR . . . .
C35 C 0.3939(6) 0.5325(6) -0.0493(10) 0.066(4) Uani 1 1 d . . . . .
H35D H 0.4144 0.5012 -0.0656 0.099 Uiso 1 1 calc GR . . . .
H35E H 0.4090 0.5663 -0.0739 0.099 Uiso 1 1 calc GR . . . .
H35F H 0.3629 0.5279 -0.0832 0.099 Uiso 1 1 calc GR . . . .
C36 C 0.3869(4) 0.5359(4) 0.0648(8) 0.033(2) Uani 1 1 d . . . . .
C37 C 0.3532(4) 0.4914(4) 0.1098(8) 0.024(2) Uani 1 1 d . . . . .
C38 C 0.3376(4) 0.4480(4) 0.0498(7) 0.028(2) Uani 1 1 d . . . . .
H38 H 0.3487 0.4458 -0.0192 0.034 Uiso 1 1 calc R . . . .
C39 C 0.3062(4) 0.4067(4) 0.0853(7) 0.022(2) Uani 1 1 d . . . . .
C40 C 0.2951(4) 0.3583(4) 0.0133(8) 0.034(3) Uani 1 1 d . . . . .
C41 C 0.2619(5) 0.3183(5) 0.0649(9) 0.041(3) Uani 1 1 d . . . . .
H41D H 0.2558 0.2875 0.0185 0.061 Uiso 1 1 calc GR . . . .
H41E H 0.2317 0.3366 0.0813 0.061 Uiso 1 1 calc GR . . . .
H41F H 0.2766 0.3048 0.1285 0.061 Uiso 1 1 calc GR . . . .
C42 C 0.2705(7) 0.3800(6) -0.0829(10) 0.073(5) Uani 1 1 d . . . . .
H42D H 0.2604 0.3493 -0.1262 0.110 Uiso 1 1 calc GR . . . .
H42E H 0.2927 0.4033 -0.1215 0.110 Uiso 1 1 calc GR . . . .
H42F H 0.2424 0.4016 -0.0630 0.110 Uiso 1 1 calc GR . . . .
C43 C 0.3409(5) 0.3287(6) -0.0162(14) 0.079(5) Uani 1 1 d . . . . .
H43D H 0.3549 0.3117 0.0452 0.118 Uiso 1 1 calc GR . . . .
H43E H 0.3636 0.3550 -0.0456 0.118 Uiso 1 1 calc GR . . . .
H43F H 0.3337 0.3003 -0.0673 0.118 Uiso 1 1 calc GR . . . .
Tb2 Tb 0.49988(2) 0.77991(2) 0.64684(4) 0.02483(9) Uani 1 1 d . . . . .
O1A O 0.5035(3) 0.7146(3) 0.5200(5) 0.0321(16) Uani 1 1 d . . . . .
O2A O 0.5499(3) 0.8136(3) 0.5163(6) 0.0330(17) Uani 1 1 d . . . . .
O3A O 0.4908(3) 0.7866(3) 0.8254(6) 0.0369(17) Uani 1 1 d . . . . .
O4A O 0.4287(3) 0.7375(3) 0.6930(5) 0.0304(17) Uani 1 1 d . . . . .
O5A O 0.4436(3) 0.8169(3) 0.5372(6) 0.0316(16) Uani 1 1 d . . . . .
O6A O 0.5000(3) 0.8743(2) 0.6734(5) 0.0332(17) Uani 1 1 d . . . . .
N1A N 0.5868(3) 0.7803(4) 0.7144(7) 0.0326(19) Uani 1 1 d . . . . .
N2A N 0.5347(3) 0.6889(4) 0.7229(7) 0.032(2) Uani 1 1 d . . . . .
C1A C 0.6106(4) 0.8264(5) 0.7079(9) 0.042(3) Uani 1 1 d . . . . .
H1A H 0.5946 0.8581 0.6831 0.051 Uiso 1 1 calc R . . . .
C2A C 0.6584(4) 0.8309(5) 0.7358(9) 0.046(3) Uani 1 1 d . . . . .
H2A H 0.6746 0.8649 0.7310 0.055 Uiso 1 1 calc R . . . .
C3A C 0.6812(4) 0.7857(5) 0.7698(9) 0.050(3) Uani 1 1 d . . . . .
H3A H 0.7139 0.7876 0.7887 0.060 Uiso 1 1 calc R . . . .
C4A C 0.6569(4) 0.7366(5) 0.7771(9) 0.041(3) Uani 1 1 d . . . . .
H4A H 0.6724 0.7046 0.8023 0.049 Uiso 1 1 calc R . . . .
C5A C 0.6093(4) 0.7349(5) 0.7467(8) 0.032(2) Uani 1 1 d . . . . .
C6A C 0.5804(4) 0.6833(4) 0.7508(8) 0.030(2) Uani 1 1 d . . . . .
C7A C 0.6000(4) 0.6337(4) 0.7796(7) 0.034(3) Uani 1 1 d . . . . .
H7A H 0.6326 0.6310 0.7987 0.041 Uiso 1 1 calc R . . . .
C8A C 0.5713(4) 0.5884(4) 0.7800(8) 0.037(3) Uani 1 1 d . . . . .
H8A H 0.5840 0.5536 0.7975 0.044 Uiso 1 1 calc R . . . .
C9A C 0.5247(4) 0.5934(4) 0.7554(9) 0.040(3) Uani 1 1 d . . . . .
H9A H 0.5040 0.5627 0.7593 0.047 Uiso 1 1 calc R . . . .
C10A C 0.5077(4) 0.6442(4) 0.7241(10) 0.039(3) Uani 1 1 d . . . . .
H10A H 0.4753 0.6471 0.7028 0.046 Uiso 1 1 calc R . . . .
C11A C 0.5234(5) 0.6075(5) 0.4569(11) 0.055(4) Uani 1 1 d . . . . .
H11A H 0.5067 0.6135 0.5222 0.082 Uiso 1 1 calc GR . . . .
H11B H 0.5580 0.6079 0.4688 0.082 Uiso 1 1 calc GR . . . .
H11C H 0.5141 0.5719 0.4283 0.082 Uiso 1 1 calc GR . . . .
C12A C 0.4580(5) 0.6522(6) 0.3607(11) 0.058(4) Uani 1 1 d . . . . .
H12A H 0.4491 0.6170 0.3301 0.087 Uiso 1 1 calc GR . . . .
H12B H 0.4499 0.6819 0.3129 0.087 Uiso 1 1 calc GR . . . .
H12C H 0.4407 0.6574 0.4255 0.087 Uiso 1 1 calc GR . . . .
C13A C 0.5371(5) 0.6438(6) 0.2810(12) 0.070(5) Uani 1 1 d . . . . .
H13A H 0.5314 0.6065 0.2563 0.105 Uiso 1 1 calc GR . . . .
H13B H 0.5714 0.6489 0.2929 0.105 Uiso 1 1 calc GR . . . .
H13C H 0.5261 0.6701 0.2293 0.105 Uiso 1 1 calc GR . . . .
C14A C 0.5102(5) 0.6528(6) 0.3810(10) 0.050(3) Uani 1 1 d . . . . .
C15A C 0.5227(4) 0.7081(4) 0.4332(9) 0.033(2) Uani 1 1 d . . . . .
C16A C 0.5505(4) 0.7474(5) 0.3841(9) 0.039(3) Uani 1 1 d . . . . .
H16A H 0.5612 0.7402 0.3161 0.047 Uiso 1 1 calc R . . . .
C17A C 0.5636(4) 0.7977(5) 0.4304(9) 0.035(3) Uani 1 1 d . . . . .
C18A C 0.5962(5) 0.8378(5) 0.3691(10) 0.047(3) Uani 1 1 d . . . . .
C25A C 0.4862(5) 0.7688(6) 1.0040(9) 0.055(4) Uani 1 1 d . . . . .
C26A C 0.4661(5) 0.7617(5) 0.8939(8) 0.039(3) Uani 1 1 d . . . . .
C27A C 0.4253(4) 0.7327(5) 0.8727(9) 0.037(3) Uani 1 1 d . . . . .
H27A H 0.4082 0.7175 0.9290 0.044 Uiso 1 1 calc R . . . .
C28A C 0.4073(4) 0.7244(4) 0.7748(7) 0.028(2) Uani 1 1 d . . . . .
C29A C 0.3592(4) 0.6966(5) 0.7561(9) 0.039(3) Uani 1 1 d . . . . .
C30A C 0.3328(5) 0.6791(6) 0.8526(11) 0.061(4) Uani 1 1 d . . . . .
H30A H 0.3521 0.6521 0.8902 0.091 Uiso 1 1 calc GR . . . .
H30B H 0.3022 0.6627 0.8335 0.091 Uiso 1 1 calc GR . . . .
H30C H 0.3273 0.7111 0.8966 0.091 Uiso 1 1 calc GR . . . .
C31A C 0.3275(4) 0.7373(5) 0.6982(9) 0.042(3) Uani 1 1 d . . . . .
H31A H 0.3221 0.7697 0.7413 0.063 Uiso 1 1 calc GR . . . .
H31B H 0.2968 0.7200 0.6823 0.063 Uiso 1 1 calc GR . . . .
H31C H 0.3433 0.7483 0.6341 0.063 Uiso 1 1 calc GR . . . .
C32A C 0.3668(5) 0.6467(5) 0.6888(11) 0.056(4) Uani 1 1 d . . . . .
H32A H 0.3812 0.6579 0.6234 0.084 Uiso 1 1 calc GR . . . .
H32B H 0.3360 0.6290 0.6755 0.084 Uiso 1 1 calc GR . . . .
H32C H 0.3880 0.6209 0.7241 0.084 Uiso 1 1 calc GR . . . .
C36A C 0.4047(4) 0.8622(4) 0.3999(8) 0.034(2) Uani 1 1 d . . . . .
C37A C 0.4374(3) 0.8626(4) 0.4951(8) 0.030(2) Uani 1 1 d . . . . .
C38A C 0.4590(4) 0.9116(4) 0.5317(9) 0.037(3) Uani 1 1 d . . . . .
H38A H 0.4540 0.9443 0.4938 0.044 Uiso 1 1 calc R . . . .
C39A C 0.4873(3) 0.9142(4) 0.6202(8) 0.034(3) Uani 1 1 d . . . . .
C40A C 0.5044(4) 0.9713(4) 0.6608(10) 0.037(2) Uani 1 1 d . . . . .
C41A C 0.4776(6) 0.9827(5) 0.7579(12) 0.075(5) Uani 1 1 d . U . . .
H41A H 0.4798 0.9509 0.8038 0.112 Uiso 1 1 calc GR . . . .
H41B H 0.4440 0.9898 0.7416 0.112 Uiso 1 1 calc GR . . . .
H41C H 0.4914 1.0148 0.7921 0.112 Uiso 1 1 calc GR . . . .
C42A C 0.4971(8) 1.0167(6) 0.5898(13) 0.091(5) Uani 1 1 d . U . . .
H42A H 0.5124 1.0497 0.6173 0.136 Uiso 1 1 calc GR . . . .
H42B H 0.4628 1.0234 0.5815 0.136 Uiso 1 1 calc GR . . . .
H42C H 0.5111 1.0077 0.5228 0.136 Uiso 1 1 calc GR . . . .
C43A C 0.5563(6) 0.9672(6) 0.6897(15) 0.085(5) Uani 1 1 d . U . . .
H43A H 0.5673 1.0027 0.7157 0.127 Uiso 1 1 calc GR . . . .
H43B H 0.5750 0.9570 0.6289 0.127 Uiso 1 1 calc GR . . . .
H43C H 0.5603 0.9393 0.7433 0.127 Uiso 1 1 calc GR . . . .
C21A C 0.6066(12) 0.8854(13) 0.428(3) 0.070 Uiso 0.5 1 d . U P A 1
H21A H 0.5769 0.9007 0.4552 0.105 Uiso 0.5 1 calc GR . P A 1
H21B H 0.6222 0.9126 0.3835 0.105 Uiso 0.5 1 calc GR . P A 1
H21C H 0.6280 0.8758 0.4847 0.105 Uiso 0.5 1 calc GR . P A 1
C24A C 0.5393(11) 0.7515(13) 1.006(3) 0.046(8) Uiso 0.5 1 d . U P B 1
H24A H 0.5568 0.7719 0.9526 0.070 Uiso 0.5 1 calc GR . P B 1
H24B H 0.5418 0.7122 0.9918 0.070 Uiso 0.5 1 calc GR . P B 1
H24C H 0.5530 0.7596 1.0734 0.070 Uiso 0.5 1 calc GR . P B 1
C54 C 0.4783(11) 0.8265(11) 1.035(2) 0.047(7) Uiso 0.5 1 d . U P B 1
H54A H 0.4858 0.8307 1.1083 0.070 Uiso 0.5 1 calc GR . P B 1
H54B H 0.4449 0.8363 1.0229 0.070 Uiso 0.5 1 calc GR . P B 1
H54C H 0.4990 0.8504 0.9943 0.070 Uiso 0.5 1 calc GR . P B 1
C56 C 0.4566(12) 0.7312(13) 1.085(3) 0.050(8) Uiso 0.5 1 d . U P B 1
H56A H 0.4754 0.7262 1.1477 0.075 Uiso 0.5 1 calc GR . P B 1
H56B H 0.4500 0.6954 1.0537 0.075 Uiso 0.5 1 calc GR . P B 1
H56C H 0.4264 0.7493 1.1019 0.075 Uiso 0.5 1 calc GR . P B 1
C73 C 0.4053(12) 0.9097(13) 0.337(2) 0.077(10) Uiso 0.5 1 d . U P C 1
H73A H 0.3916 0.9406 0.3755 0.115 Uiso 0.5 1 calc GR . P C 1
H73B H 0.3865 0.9032 0.2749 0.115 Uiso 0.5 1 calc GR . P C 1
H73C H 0.4383 0.9183 0.3181 0.115 Uiso 0.5 1 calc GR . P C 1
C74A C 0.3555(11) 0.8438(13) 0.435(3) 0.066(8) Uiso 0.5 1 d . U P C 1
H74A H 0.3588 0.8150 0.4871 0.100 Uiso 0.5 1 calc GR . P C 1
H74B H 0.3376 0.8296 0.3760 0.100 Uiso 0.5 1 calc GR . P C 1
H74C H 0.3383 0.8750 0.4648 0.100 Uiso 0.5 1 calc GR . P C 1
C75 C 0.4191(12) 0.8113(13) 0.332(3) 0.083(10) Uiso 0.5 1 d . U P C 1
H75A H 0.4506 0.8175 0.3012 0.124 Uiso 0.5 1 calc GR . P C 1
H75B H 0.3954 0.8062 0.2769 0.124 Uiso 0.5 1 calc GR . P C 1
H75C H 0.4201 0.7784 0.3750 0.124 Uiso 0.5 1 calc GR . P C 1
C84A C 0.6307(11) 0.8127(12) 0.311(3) 0.056(8) Uiso 0.5 1 d . U P A 1
H84A H 0.6558 0.7985 0.3568 0.084 Uiso 0.5 1 calc GR . P A 1
H84B H 0.6446 0.8392 0.2633 0.084 Uiso 0.5 1 calc GR . P A 1
H84C H 0.6165 0.7824 0.2725 0.084 Uiso 0.5 1 calc GR . P A 1
C85 C 0.5609(12) 0.8666(14) 0.284(3) 0.082(11) Uiso 0.5 1 d . U P A 1
H85A H 0.5454 0.8382 0.2429 0.122 Uiso 0.5 1 calc GR . P A 1
H85B H 0.5797 0.8907 0.2396 0.122 Uiso 0.5 1 calc GR . P A 1
H85C H 0.5366 0.8882 0.3203 0.122 Uiso 0.5 1 calc GR . P A 1
C19A C 0.5705(10) 0.8879(11) 0.345(2) 0.053(7) Uiso 0.5 1 d . U P A 2
H19A H 0.5418 0.8789 0.3050 0.080 Uiso 0.5 1 calc GR . P A 2
H19B H 0.5911 0.9120 0.3038 0.080 Uiso 0.5 1 calc GR . P A 2
H19C H 0.5614 0.9064 0.4086 0.080 Uiso 0.5 1 calc GR . P A 2
C20A C 0.6221(13) 0.8109(14) 0.270(3) 0.060(9) Uiso 0.5 1 d . U P A 2
H20A H 0.6421 0.7801 0.2919 0.089 Uiso 0.5 1 calc GR . P A 2
H20B H 0.6421 0.8385 0.2361 0.089 Uiso 0.5 1 calc GR . P A 2
H20C H 0.5979 0.7979 0.2213 0.089 Uiso 0.5 1 calc GR . P A 2
C22A C 0.4561(14) 0.7512(16) 1.091(3) 0.069(11) Uiso 0.5 1 d . U P B 2
H22A H 0.4752 0.7502 1.1538 0.104 Uiso 0.5 1 calc GR . P B 2
H22B H 0.4432 0.7147 1.0766 0.104 Uiso 0.5 1 calc GR . P B 2
H22C H 0.4297 0.7772 1.0995 0.104 Uiso 0.5 1 calc GR . P B 2
C23A C 0.4989(11) 0.8298(11) 1.025(2) 0.049(7) Uiso 0.5 1 d . U P B 2
H23A H 0.4703 0.8524 1.0167 0.074 Uiso 0.5 1 calc GR . P B 2
H23B H 0.5235 0.8418 0.9767 0.074 Uiso 0.5 1 calc GR . P B 2
H23C H 0.5108 0.8335 1.0959 0.074 Uiso 0.5 1 calc GR . P B 2
C33A C 0.3760(8) 0.9195(9) 0.3931(18) 0.036(5) Uiso 0.5 1 d . U P C 2
H33A H 0.3584 0.9254 0.4573 0.054 Uiso 0.5 1 calc GR . P C 2
H33B H 0.3536 0.9182 0.3353 0.054 Uiso 0.5 1 calc GR . P C 2
H33C H 0.3987 0.9495 0.3827 0.054 Uiso 0.5 1 calc GR . P C 2
C34A C 0.4363(7) 0.8613(9) 0.307(2) 0.042(5) Uiso 0.5 1 d . U P C 2
H34A H 0.4559 0.8946 0.3060 0.064 Uiso 0.5 1 calc GR . P C 2
H34B H 0.4166 0.8597 0.2449 0.064 Uiso 0.5 1 calc GR . P C 2
H34C H 0.4571 0.8291 0.3102 0.064 Uiso 0.5 1 calc GR . P C 2
C35A C 0.3716(8) 0.8169(9) 0.4039(19) 0.037(5) Uiso 0.5 1 d . U P C 2
H35A H 0.3893 0.7827 0.4135 0.055 Uiso 0.5 1 calc GR . P C 2
H35B H 0.3535 0.8152 0.3393 0.055 Uiso 0.5 1 calc GR . P C 2
H35C H 0.3495 0.8221 0.4616 0.055 Uiso 0.5 1 calc GR . P C 2
C55 C 0.5319(11) 0.7347(13) 1.008(3) 0.046(8) Uiso 0.5 1 d . U P B 2
H55A H 0.5552 0.7499 0.9593 0.069 Uiso 0.5 1 calc GR . P B 2
H55B H 0.5246 0.6968 0.9889 0.069 Uiso 0.5 1 calc GR . P B 2
H55C H 0.5451 0.7357 1.0777 0.069 Uiso 0.5 1 calc GR . P B 2
C86 C 0.6384(8) 0.8542(10) 0.4483(18) 0.041(6) Uiso 0.5 1 d . U P A 2
H86A H 0.6244 0.8655 0.5142 0.062 Uiso 0.5 1 calc GR . P A 2
H86B H 0.6570 0.8846 0.4195 0.062 Uiso 0.5 1 calc GR . P A 2
H86C H 0.6593 0.8226 0.4592 0.062 Uiso 0.5 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Tb1 O3 137.7(2) . .
O1 Tb1 O4 79.4(2) . .
O1 Tb1 O6 143.7(2) . .
O1 Tb1 N1 110.1(2) . .
O1 Tb1 N2 72.0(3) . .
O2 Tb1 O1 72.9(2) . .
O2 Tb1 O3 140.3(2) . .
O2 Tb1 O4 148.0(2) . .
O2 Tb1 O6 80.1(2) . .
O2 Tb1 N1 72.5(2) . .
O2 Tb1 N2 105.0(3) . .
O3 Tb1 N1 72.5(3) . .
O3 Tb1 N2 73.4(3) . .
O4 Tb1 O3 71.6(2) . .
O4 Tb1 O6 116.2(2) . .
O4 Tb1 N1 133.6(3) . .
O4 Tb1 N2 80.6(3) . .
O5 Tb1 O1 80.4(2) . .
O5 Tb1 O2 82.9(2) . .
O5 Tb1 O3 120.5(2) . .
O5 Tb1 O4 76.9(2) . .
O5 Tb1 O6 72.5(2) . .
O5 Tb1 N1 148.2(3) . .
O5 Tb1 N2 147.0(2) . .
O6 Tb1 O3 78.0(2) . .
O6 Tb1 N1 83.5(2) . .
O6 Tb1 N2 140.0(2) . .
N1 Tb1 N2 61.5(3) . .
C15 O1 Tb1 137.2(7) . .
C17 O2 Tb1 136.3(6) . .
C26 O3 Tb1 133.7(6) . .
C28 O4 Tb1 136.5(6) . .
C37 O5 Tb1 134.1(7) . .
C39 O6 Tb1 135.0(6) . .
C1 N1 Tb1 118.5(6) . .
C5 N1 Tb1 122.5(6) . .
C5 N1 C1 118.7(8) . .
C6 N2 Tb1 122.7(7) . .
C6 N2 C10 118.8(10) . .
C10 N2 Tb1 118.3(7) . .
N1 C1 H1 118.3 . .
N1 C1 C2 123.4(10) . .
C2 C1 H1 118.3 . .
C1 C2 H2 121.1 . .
C3 C2 C1 117.9(10) . .
C3 C2 H2 121.1 . .
C2 C3 H3 120.5 . .
C2 C3 C4 119.1(10) . .
C4 C3 H3 120.5 . .
C3 C4 H4 120.0 . .
C5 C4 C3 120.1(10) . .
C5 C4 H4 120.0 . .
N1 C5 C4 120.8(9) . .
N1 C5 C6 116.8(9) . .
C4 C5 C6 122.4(9) . .
N2 C6 C5 115.9(9) . .
N2 C6 C7 121.4(10) . .
C7 C6 C5 122.7(10) . .
C6 C7 H7 120.1 . .
C8 C7 C6 119.7(11) . .
C8 C7 H7 120.1 . .
C7 C8 H8 120.7 . .
C9 C8 C7 118.5(12) . .
C9 C8 H8 120.7 . .
C8 C9 H9 120.6 . .
C8 C9 C10 118.8(12) . .
C10 C9 H9 120.6 . .
N2 C10 C9 122.7(11) . .
N2 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
H11D C11 H11E 109.5 . .
H11D C11 H11F 109.5 . .
H11E C11 H11F 109.5 . .
C14 C11 H11D 109.5 . .
C14 C11 H11E 109.5 . .
C14 C11 H11F 109.5 . .
H12D C12 H12E 109.5 . .
H12D C12 H12F 109.5 . .
H12E C12 H12F 109.5 . .
C14 C12 H12D 109.5 . .
C14 C12 H12E 109.5 . .
C14 C12 H12F 109.5 . .
H13D C13 H13E 109.5 . .
H13D C13 H13F 109.5 . .
H13E C13 H13F 109.5 . .
C14 C13 H13D 109.5 . .
C14 C13 H13E 109.5 . .
C14 C13 H13F 109.5 . .
C11 C14 C12 100.3(13) . .
C11 C14 C13 118.5(12) . .
C11 C14 C15 110.4(10) . .
C13 C14 C12 103.1(12) . .
C13 C14 C15 116.1(9) . .
C15 C14 C12 105.9(11) . .
O1 C15 C14 115.8(10) . .
O1 C15 C16 124.8(9) . .
C16 C15 C14 119.4(9) . .
C15 C16 H16 118.2 . .
C17 C16 C15 123.6(9) . .
C17 C16 H16 118.2 . .
O2 C17 C16 124.0(9) . .
O2 C17 C18 114.8(8) . .
C16 C17 C18 121.2(9) . .
C19 C18 C17 108.6(10) . .
C19 C18 C20 110.5(12) . .
C19 C18 C21 110.9(12) . .
C20 C18 C17 113.6(9) . .
C21 C18 C17 106.4(9) . .
C21 C18 C20 106.8(12) . .
C18 C19 H19D 109.5 . .
C18 C19 H19E 109.5 . .
C18 C19 H19F 109.5 . .
H19D C19 H19E 109.5 . .
H19D C19 H19F 109.5 . .
H19E C19 H19F 109.5 . .
C18 C20 H20D 109.5 . .
C18 C20 H20E 109.5 . .
C18 C20 H20F 109.5 . .
H20D C20 H20E 109.5 . .
H20D C20 H20F 109.5 . .
H20E C20 H20F 109.5 . .
C18 C21 H21D 109.5 . .
C18 C21 H21E 109.5 . .
C18 C21 H21F 109.5 . .
H21D C21 H21E 109.5 . .
H21D C21 H21F 109.5 . .
H21E C21 H21F 109.5 . .
H22D C22 H22E 109.5 . .
H22D C22 H22F 109.5 . .
H22E C22 H22F 109.5 . .
C25 C22 H22D 109.5 . .
C25 C22 H22E 109.5 . .
C25 C22 H22F 109.5 . .
H23D C23 H23E 109.5 . .
H23D C23 H23F 109.5 . .
H23E C23 H23F 109.5 . .
C25 C23 H23D 109.5 . .
C25 C23 H23E 109.5 . .
C25 C23 H23F 109.5 . .
H24D C24 H24E 109.5 . .
H24D C24 H24F 109.5 . .
H24E C24 H24F 109.5 . .
C25 C24 H24D 109.5 . .
C25 C24 H24E 109.5 . .
C25 C24 H24F 109.5 . .
C22 C25 C23 109.8(11) . .
C22 C25 C24 108.0(13) . .
C22 C25 C26 110.4(10) . .
C23 C25 C24 110.0(12) . .
C23 C25 C26 110.1(12) . .
C24 C25 C26 108.7(9) . .
O3 C26 C25 117.8(10) . .
O3 C26 C27 124.0(9) . .
C27 C26 C25 118.1(10) . .
C26 C27 H27 117.5 . .
C26 C27 C28 125.0(10) . .
C28 C27 H27 117.5 . .
O4 C28 C27 123.3(9) . .
O4 C28 C29 117.2(9) . .
C27 C28 C29 119.5(10) . .
C30 C29 C28 111.5(10) . .
C30 C29 C31 108.4(10) . .
C31 C29 C28 108.5(10) . .
C32 C29 C28 109.7(9) . .
C32 C29 C30 110.3(11) . .
C32 C29 C31 108.4(12) . .
C29 C30 H30D 109.5 . .
C29 C30 H30E 109.5 . .
C29 C30 H30F 109.5 . .
H30D C30 H30E 109.5 . .
H30D C30 H30F 109.5 . .
H30E C30 H30F 109.5 . .
C29 C31 H31D 109.5 . .
C29 C31 H31E 109.5 . .
C29 C31 H31F 109.5 . .
H31D C31 H31E 109.5 . .
H31D C31 H31F 109.5 . .
H31E C31 H31F 109.5 . .
C29 C32 H32D 109.5 . .
C29 C32 H32E 109.5 . .
C29 C32 H32F 109.5 . .
H32D C32 H32E 109.5 . .
H32D C32 H32F 109.5 . .
H32E C32 H32F 109.5 . .
H33D C33 H33E 109.5 . .
H33D C33 H33F 109.5 . .
H33E C33 H33F 109.5 . .
C36 C33 H33D 109.5 . .
C36 C33 H33E 109.5 . .
C36 C33 H33F 109.5 . .
H34D C34 H34E 109.5 . .
H34D C34 H34F 109.5 . .
H34E C34 H34F 109.5 . .
C36 C34 H34D 109.5 . .
C36 C34 H34E 109.5 . .
C36 C34 H34F 109.5 . .
H35D C35 H35E 109.5 . .
H35D C35 H35F 109.5 . .
H35E C35 H35F 109.5 . .
C36 C35 H35D 109.5 . .
C36 C35 H35E 109.5 . .
C36 C35 H35F 109.5 . .
C33 C36 C34 106.3(11) . .
C33 C36 C35 113.9(12) . .
C33 C36 C37 108.4(9) . .
C35 C36 C34 106.8(10) . .
C35 C36 C37 114.4(9) . .
C37 C36 C34 106.5(9) . .
O5 C37 C36 114.4(9) . .
O5 C37 C38 124.6(9) . .
C38 C37 C36 121.0(9) . .
C37 C38 H38 118.0 . .
C37 C38 C39 123.9(9) . .
C39 C38 H38 118.0 . .
O6 C39 C38 123.7(9) . .
O6 C39 C40 117.9(9) . .
C38 C39 C40 118.3(9) . .
C41 C40 C39 110.7(8) . .
C41 C40 C42 108.1(10) . .
C41 C40 C43 108.9(10) . .
C42 C40 C39 108.8(9) . .
C43 C40 C39 110.4(9) . .
C43 C40 C42 109.9(12) . .
C40 C41 H41D 109.5 . .
C40 C41 H41E 109.5 . .
C40 C41 H41F 109.5 . .
H41D C41 H41E 109.5 . .
H41D C41 H41F 109.5 . .
H41E C41 H41F 109.5 . .
C40 C42 H42D 109.5 . .
C40 C42 H42E 109.5 . .
C40 C42 H42F 109.5 . .
H42D C42 H42E 109.5 . .
H42D C42 H42F 109.5 . .
H42E C42 H42F 109.5 . .
C40 C43 H43D 109.5 . .
C40 C43 H43E 109.5 . .
C40 C43 H43F 109.5 . .
H43D C43 H43E 109.5 . .
H43D C43 H43F 109.5 . .
H43E C43 H43F 109.5 . .
O1A Tb2 O2A 72.5(3) . .
O1A Tb2 O3A 139.9(2) . .
O1A Tb2 O4A 85.1(3) . .
O1A Tb2 O5A 81.9(3) . .
O1A Tb2 O6A 142.5(2) . .
O1A Tb2 N1A 101.8(3) . .
O1A Tb2 N2A 70.4(3) . .
O2A Tb2 N1A 71.4(3) . .
O2A Tb2 N2A 110.3(3) . .
O3A Tb2 O2A 139.1(3) . .
O3A Tb2 N1A 76.4(3) . .
O3A Tb2 N2A 74.1(2) . .
O4A Tb2 O2A 148.6(2) . .
O4A Tb2 O3A 71.5(2) . .
O4A Tb2 O6A 113.8(3) . .
O4A Tb2 N1A 136.1(3) . .
O4A Tb2 N2A 81.1(3) . .
O5A Tb2 O2A 79.9(3) . .
O5A Tb2 O3A 120.7(2) . .
O5A Tb2 O4A 75.4(2) . .
O5A Tb2 O6A 72.8(2) . .
O5A Tb2 N1A 148.2(3) . .
O5A Tb2 N2A 144.9(3) . .
O6A Tb2 O2A 76.1(2) . .
O6A Tb2 O3A 77.5(2) . .
O6A Tb2 N1A 86.8(3) . .
O6A Tb2 N2A 141.5(3) . .
N1A Tb2 N2A 61.7(3) . .
C15A O1A Tb2 138.6(7) . .
C17A O2A Tb2 136.3(7) . .
C26A O3A Tb2 135.5(7) . .
C28A O4A Tb2 137.5(7) . .
C37A O5A Tb2 135.4(7) . .
C39A O6A Tb2 133.7(6) . .
C1A N1A Tb2 117.5(7) . .
C1A N1A C5A 119.2(9) . .
C5A N1A Tb2 123.1(7) . .
C6A N2A Tb2 123.0(7) . .
C10A N2A Tb2 119.3(7) . .
C10A N2A C6A 117.3(9) . .
N1A C1A H1A 118.6 . .
N1A C1A C2A 122.8(11) . .
C2A C1A H1A 118.6 . .
C1A C2A H2A 120.8 . .
C3A C2A C1A 118.4(12) . .
C3A C2A H2A 120.8 . .
C2A C3A H3A 120.0 . .
C2A C3A C4A 119.9(11) . .
C4A C3A H3A 120.0 . .
C3A C4A H4A 120.7 . .
C3A C4A C5A 118.5(11) . .
C5A C4A H4A 120.7 . .
N1A C5A C4A 121.1(10) . .
N1A C5A C6A 116.8(9) . .
C4A C5A C6A 122.1(10) . .
N2A C6A C5A 114.9(9) . .
N2A C6A C7A 122.8(10) . .
C7A C6A C5A 122.3(9) . .
C6A C7A H7A 120.7 . .
C8A C7A C6A 118.5(10) . .
C8A C7A H7A 120.7 . .
C7A C8A H8A 120.2 . .
C9A C8A C7A 119.7(10) . .
C9A C8A H8A 120.2 . .
C8A C9A H9A 120.6 . .
C8A C9A C10A 118.8(11) . .
C10A C9A H9A 120.6 . .
N2A C10A C9A 122.7(10) . .
N2A C10A H10A 118.6 . .
C9A C10A H10A 118.6 . .
H11A C11A H11B 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
C14A C11A H11A 109.5 . .
C14A C11A H11B 109.5 . .
C14A C11A H11C 109.5 . .
H12A C12A H12B 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C14A C12A H12A 109.5 . .
C14A C12A H12B 109.5 . .
C14A C12A H12C 109.5 . .
H13A C13A H13B 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
C14A C13A H13A 109.5 . .
C14A C13A H13B 109.5 . .
C14A C13A H13C 109.5 . .
C11A C14A C15A 107.1(10) . .
C12A C14A C11A 110.3(12) . .
C12A C14A C13A 109.6(12) . .
C12A C14A C15A 108.1(11) . .
C13A C14A C11A 109.0(12) . .
C13A C14A C15A 112.8(11) . .
O1A C15A C14A 113.9(10) . .
O1A C15A C16A 124.2(10) . .
C16A C15A C14A 121.9(11) . .
C15A C16A H16A 118.3 . .
C15A C16A C17A 123.4(11) . .
C17A C16A H16A 118.3 . .
O2A C17A C16A 124.9(11) . .
O2A C17A C18A 116.3(10) . .
C16A C17A C18A 118.7(10) . .
C17A C18A C85 104.9(15) . .
C17A C18A C20A 114.6(15) . .
C17A C18A C86 105.1(12) . .
C21A C18A C17A 111.2(16) . .
C21A C18A C85 98(2) . .
C84A C18A C17A 114.5(16) . .
C84A C18A C21A 121(2) . .
C84A C18A C85 105(2) . .
C19A C18A C17A 110.4(15) . .
C19A C18A C20A 112.9(19) . .
C19A C18A C86 106.9(16) . .
C86 C18A C20A 106.3(17) . .
C26A C25A C24A 109.4(15) . .
C26A C25A C56 110.4(16) . .
C26A C25A C23A 110.8(14) . .
C24A C25A C56 109.2(19) . .
C54 C25A C26A 107.7(15) . .
C54 C25A C24A 113.5(19) . .
C54 C25A C56 106.6(19) . .
C22A C25A C26A 117.7(19) . .
C22A C25A C23A 106(2) . .
C22A C25A C55 107(2) . .
C55 C25A C26A 105.9(15) . .
C55 C25A C23A 108.9(19) . .
O3A C26A C25A 113.0(11) . .
O3A C26A C27A 123.8(10) . .
C27A C26A C25A 123.2(12) . .
C26A C27A H27A 117.8 . .
C26A C27A C28A 124.3(11) . .
C28A C27A H27A 117.8 . .
O4A C28A C27A 124.4(10) . .
O4A C28A C29A 113.4(9) . .
C27A C28A C29A 122.2(9) . .
C28A C29A C31A 107.7(9) . .
C30A C29A C28A 115.1(10) . .
C30A C29A C31A 107.8(10) . .
C32A C29A C28A 108.9(9) . .
C32A C29A C30A 108.5(10) . .
C32A C29A C31A 108.7(11) . .
C29A C30A H30A 109.5 . .
C29A C30A H30B 109.5 . .
C29A C30A H30C 109.5 . .
H30A C30A H30B 109.5 . .
H30A C30A H30C 109.5 . .
H30B C30A H30C 109.5 . .
C29A C31A H31A 109.5 . .
C29A C31A H31B 109.5 . .
C29A C31A H31C 109.5 . .
H31A C31A H31B 109.5 . .
H31A C31A H31C 109.5 . .
H31B C31A H31C 109.5 . .
C29A C32A H32A 109.5 . .
C29A C32A H32B 109.5 . .
C29A C32A H32C 109.5 . .
H32A C32A H32B 109.5 . .
H32A C32A H32C 109.5 . .
H32B C32A H32C 109.5 . .
C37A C36A C75 107.7(15) . .
C37A C36A C33A 109.5(11) . .
C73 C36A C37A 116.6(16) . .
C73 C36A C74A 115(2) . .
C73 C36A C75 108.7(19) . .
C74A C36A C37A 107.5(14) . .
C74A C36A C75 99.5(19) . .
C34A C36A C37A 107.1(13) . .
C34A C36A C33A 105.3(13) . .
C35A C36A C37A 111.0(12) . .
C35A C36A C33A 110.2(15) . .
C35A C36A C34A 113.5(15) . .
O5A C37A C36A 115.3(9) . .
O5A C37A C38A 122.9(10) . .
C38A C37A C36A 121.9(9) . .
C37A C38A H38A 118.2 . .
C39A C38A C37A 123.7(10) . .
C39A C38A H38A 118.2 . .
O6A C39A C38A 125.7(10) . .
O6A C39A C40A 114.9(9) . .
C38A C39A C40A 119.4(10) . .
C41A C40A C39A 107.3(9) . .
C41A C40A C43A 106.7(12) . .
C42A C40A C39A 115.0(11) . .
C42A C40A C41A 108.7(12) . .
C42A C40A C43A 110.1(13) . .
C43A C40A C39A 108.7(9) . .
C40A C41A H41A 109.5 . .
C40A C41A H41B 109.5 . .
C40A C41A H41C 109.5 . .
H41A C41A H41B 109.5 . .
H41A C41A H41C 109.5 . .
H41B C41A H41C 109.5 . .
C40A C42A H42A 109.5 . .
C40A C42A H42B 109.5 . .
C40A C42A H42C 109.5 . .
H42A C42A H42B 109.5 . .
H42A C42A H42C 109.5 . .
H42B C42A H42C 109.5 . .
C40A C43A H43A 109.5 . .
C40A C43A H43B 109.5 . .
C40A C43A H43C 109.5 . .
H43A C43A H43B 109.5 . .
H43A C43A H43C 109.5 . .
H43B C43A H43C 109.5 . .
C18A C21A H21A 109.5 . .
C18A C21A H21B 109.5 . .
C18A C21A H21C 109.5 . .
H21A C21A H21B 109.5 . .
H21A C21A H21C 109.5 . .
H21B C21A H21C 109.5 . .
C25A C24A H24A 109.5 . .
C25A C24A H24B 109.5 . .
C25A C24A H24C 109.5 . .
H24A C24A H24B 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C25A C54 H54A 109.5 . .
C25A C54 H54B 109.5 . .
C25A C54 H54C 109.5 . .
H54A C54 H54B 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C25A C56 H56A 109.5 . .
C25A C56 H56B 109.5 . .
C25A C56 H56C 109.5 . .
H56A C56 H56B 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C36A C73 H73A 109.5 . .
C36A C73 H73B 109.5 . .
C36A C73 H73C 109.5 . .
H73A C73 H73B 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C36A C74A H74A 109.5 . .
C36A C74A H74B 109.5 . .
C36A C74A H74C 109.5 . .
H74A C74A H74B 109.5 . .
H74A C74A H74C 109.5 . .
H74B C74A H74C 109.5 . .
C36A C75 H75A 109.5 . .
C36A C75 H75B 109.5 . .
C36A C75 H75C 109.5 . .
H75A C75 H75B 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C18A C84A H84A 109.5 . .
C18A C84A H84B 109.5 . .
C18A C84A H84C 109.5 . .
H84A C84A H84B 109.5 . .
H84A C84A H84C 109.5 . .
H84B C84A H84C 109.5 . .
C18A C85 H85A 109.5 . .
C18A C85 H85B 109.5 . .
C18A C85 H85C 109.5 . .
H85A C85 H85B 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C18A C19A H19A 109.5 . .
C18A C19A H19B 109.5 . .
C18A C19A H19C 109.5 . .
H19A C19A H19B 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
C18A C20A H20A 109.5 . .
C18A C20A H20B 109.5 . .
C18A C20A H20C 109.5 . .
H20A C20A H20B 109.5 . .
H20A C20A H20C 109.5 . .
H20B C20A H20C 109.5 . .
C25A C22A H22A 109.5 . .
C25A C22A H22B 109.5 . .
C25A C22A H22C 109.5 . .
H22A C22A H22B 109.5 . .
H22A C22A H22C 109.5 . .
H22B C22A H22C 109.5 . .
C25A C23A H23A 109.5 . .
C25A C23A H23B 109.5 . .
C25A C23A H23C 109.5 . .
H23A C23A H23B 109.5 . .
H23A C23A H23C 109.5 . .
H23B C23A H23C 109.5 . .
C36A C33A H33A 109.5 . .
C36A C33A H33B 109.5 . .
C36A C33A H33C 109.5 . .
H33A C33A H33B 109.5 . .
H33A C33A H33C 109.5 . .
H33B C33A H33C 109.5 . .
C36A C34A H34A 109.5 . .
C36A C34A H34B 109.5 . .
C36A C34A H34C 109.5 . .
H34A C34A H34B 109.5 . .
H34A C34A H34C 109.5 . .
H34B C34A H34C 109.5 . .
C36A C35A H35A 109.5 . .
C36A C35A H35B 109.5 . .
C36A C35A H35C 109.5 . .
H35A C35A H35B 109.5 . .
H35A C35A H35C 109.5 . .
H35B C35A H35C 109.5 . .
C25A C55 H55A 109.5 . .
C25A C55 H55B 109.5 . .
C25A C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C18A C86 H86A 109.5 . .
C18A C86 H86B 109.5 . .
C18A C86 H86C 109.5 . .
H86A C86 H86B 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.316(6) .
Tb1 O2 2.315(6) .
Tb1 O3 2.374(6) .
Tb1 O4 2.322(7) .
Tb1 O5 2.295(7) .
Tb1 O6 2.344(6) .
Tb1 N1 2.593(7) .
Tb1 N2 2.614(9) .
O1 C15 1.226(11) .
O2 C17 1.277(10) .
O3 C26 1.250(12) .
O4 C28 1.269(12) .
O5 C37 1.261(11) .
O6 C39 1.246(11) .
N1 C1 1.339(12) .
N1 C5 1.330(13) .
N2 C6 1.319(13) .
N2 C10 1.331(13) .
C1 H1 0.9500 .
C1 C2 1.373(14) .
C2 H2 0.9500 .
C2 C3 1.362(15) .
C3 H3 0.9500 .
C3 C4 1.383(15) .
C4 H4 0.9500 .
C4 C5 1.375(14) .
C5 C6 1.489(14) .
C6 C7 1.388(15) .
C7 H7 0.9500 .
C7 C8 1.367(17) .
C8 H8 0.9500 .
C8 C9 1.367(17) .
C9 H9 0.9500 .
C9 C10 1.374(18) .
C10 H10 0.9500 .
C11 H11D 0.9800 .
C11 H11E 0.9800 .
C11 H11F 0.9800 .
C11 C14 1.433(17) .
C12 H12D 0.9800 .
C12 H12E 0.9800 .
C12 H12F 0.9800 .
C12 C14 1.61(2) .
C13 H13D 0.9800 .
C13 H13E 0.9800 .
C13 H13F 0.9800 .
C13 C14 1.454(15) .
C14 C15 1.562(13) .
C15 C16 1.418(16) .
C16 H16 0.9500 .
C16 C17 1.397(13) .
C17 C18 1.547(15) .
C18 C19 1.490(19) .
C18 C20 1.520(17) .
C18 C21 1.512(18) .
C19 H19D 0.9800 .
C19 H19E 0.9800 .
C19 H19F 0.9800 .
C20 H20D 0.9800 .
C20 H20E 0.9800 .
C20 H20F 0.9800 .
C21 H21D 0.9800 .
C21 H21E 0.9800 .
C21 H21F 0.9800 .
C22 H22D 0.9800 .
C22 H22E 0.9800 .
C22 H22F 0.9800 .
C22 C25 1.524(18) .
C23 H23D 0.9800 .
C23 H23E 0.9800 .
C23 H23F 0.9800 .
C23 C25 1.53(2) .
C24 H24D 0.9800 .
C24 H24E 0.9800 .
C24 H24F 0.9800 .
C24 C25 1.532(19) .
C25 C26 1.541(14) .
C26 C27 1.388(15) .
C27 H27 0.9500 .
C27 C28 1.399(15) .
C28 C29 1.535(14) .
C29 C30 1.518(16) .
C29 C31 1.526(18) .
C29 C32 1.496(17) .
C30 H30D 0.9800 .
C30 H30E 0.9800 .
C30 H30F 0.9800 .
C31 H31D 0.9800 .
C31 H31E 0.9800 .
C31 H31F 0.9800 .
C32 H32D 0.9800 .
C32 H32E 0.9800 .
C32 H32F 0.9800 .
C33 H33D 0.9800 .
C33 H33E 0.9800 .
C33 H33F 0.9800 .
C33 C36 1.488(16) .
C34 H34D 0.9800 .
C34 H34E 0.9800 .
C34 H34F 0.9800 .
C34 C36 1.556(16) .
C35 H35D 0.9800 .
C35 H35E 0.9800 .
C35 H35F 0.9800 .
C35 C36 1.498(16) .
C36 C37 1.553(13) .
C37 C38 1.386(13) .
C38 H38 0.9500 .
C38 C39 1.416(13) .
C39 C40 1.538(13) .
C40 C41 1.506(15) .
C40 C42 1.522(17) .
C40 C43 1.522(17) .
C41 H41D 0.9800 .
C41 H41E 0.9800 .
C41 H41F 0.9800 .
C42 H42D 0.9800 .
C42 H42E 0.9800 .
C42 H42F 0.9800 .
C43 H43D 0.9800 .
C43 H43E 0.9800 .
C43 H43F 0.9800 .
Tb2 O1A 2.295(7) .
Tb2 O2A 2.348(7) .
Tb2 O3A 2.337(7) .
Tb2 O4A 2.326(7) .
Tb2 O5A 2.308(7) .
Tb2 O6A 2.331(6) .
Tb2 N1A 2.587(8) .
Tb2 N2A 2.620(8) .
O1A C15A 1.258(13) .
O2A C17A 1.242(13) .
O3A C26A 1.283(14) .
O4A C28A 1.261(11) .
O5A C37A 1.256(12) .
O6A C39A 1.245(12) .
N1A C1A 1.312(14) .
N1A C5A 1.344(13) .
N2A C6A 1.339(13) .
N2A C10A 1.329(13) .
C1A H1A 0.9500 .
C1A C2A 1.391(16) .
C2A H2A 0.9500 .
C2A C3A 1.349(17) .
C3A H3A 0.9500 .
C3A C4A 1.383(16) .
C4A H4A 0.9500 .
C4A C5A 1.390(14) .
C5A C6A 1.498(15) .
C6A C7A 1.382(14) .
C7A H7A 0.9500 .
C7A C8A 1.367(15) .
C8A H8A 0.9500 .
C8A C9A 1.347(15) .
C9A H9A 0.9500 .
C9A C10A 1.391(14) .
C10A H10A 0.9500 .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
C11A C14A 1.528(19) .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
C12A C14A 1.485(18) .
C13A H13A 0.9800 .
C13A H13B 0.9800 .
C13A H13C 0.9800 .
C13A C14A 1.518(18) .
C14A C15A 1.550(15) .
C15A C16A 1.390(16) .
C16A H16A 0.9500 .
C16A C17A 1.416(16) .
C17A C18A 1.558(16) .
C18A C21A 1.42(3) .
C18A C84A 1.37(3) .
C18A C85 1.64(4) .
C18A C19A 1.46(3) .
C18A C20A 1.62(3) .
C18A C86 1.62(3) .
C25A C26A 1.546(16) .
C25A C24A 1.55(3) .
C25A C54 1.48(3) .
C25A C56 1.62(3) .
C25A C22A 1.47(4) .
C25A C23A 1.56(3) .
C25A C55 1.53(3) .
C26A C27A 1.372(17) .
C27A H27A 0.9500 .
C27A C28A 1.382(15) .
C28A C29A 1.528(16) .
C29A C30A 1.517(17) .
C29A C31A 1.530(15) .
C29A C32A 1.515(17) .
C30A H30A 0.9800 .
C30A H30B 0.9800 .
C30A H30C 0.9800 .
C31A H31A 0.9800 .
C31A H31B 0.9800 .
C31A H31C 0.9800 .
C32A H32A 0.9800 .
C32A H32B 0.9800 .
C32A H32C 0.9800 .
C36A C37A 1.538(15) .
C36A C73 1.42(3) .
C36A C74A 1.52(3) .
C36A C75 1.58(3) .
C36A C33A 1.61(2) .
C36A C34A 1.49(3) .
C36A C35A 1.45(2) .
C37A C38A 1.421(15) .
C38A H38A 0.9500 .
C38A C39A 1.397(15) .
C39A C40A 1.566(14) .
C40A C41A 1.494(18) .
C40A C42A 1.458(18) .
C40A C43A 1.504(18) .
C41A H41A 0.9800 .
C41A H41B 0.9800 .
C41A H41C 0.9800 .
C42A H42A 0.9800 .
C42A H42B 0.9800 .
C42A H42C 0.9800 .
C43A H43A 0.9800 .
C43A H43B 0.9800 .
C43A H43C 0.9800 .
C21A H21A 0.9800 .
C21A H21B 0.9800 .
C21A H21C 0.9800 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74A H74A 0.9800 .
C74A H74B 0.9800 .
C74A H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C84A H84A 0.9800 .
C84A H84B 0.9800 .
C84A H84C 0.9800 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C19A H19A 0.9800 .
C19A H19B 0.9800 .
C19A H19C 0.9800 .
C20A H20A 0.9800 .
C20A H20B 0.9800 .
C20A H20C 0.9800 .
C22A H22A 0.9800 .
C22A H22B 0.9800 .
C22A H22C 0.9800 .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
C33A H33A 0.9800 .
C33A H33B 0.9800 .
C33A H33C 0.9800 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C35A H35A 0.9800 .
C35A H35B 0.9800 .
C35A H35C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Tb1 O1 C15 C14 -169.0(8) . . . .
Tb1 O1 C15 C16 8.2(18) . . . .
Tb1 O2 C17 C16 -6.6(16) . . . .
Tb1 O2 C17 C18 173.5(7) . . . .
Tb1 O3 C26 C25 153.1(8) . . . .
Tb1 O3 C26 C27 -24.0(16) . . . .
Tb1 O4 C28 C27 11.1(16) . . . .
Tb1 O4 C28 C29 -168.2(7) . . . .
Tb1 O5 C37 C36 155.1(7) . . . .
Tb1 O5 C37 C38 -25.9(16) . . . .
Tb1 O6 C39 C38 12.3(15) . . . .
Tb1 O6 C39 C40 -168.6(7) . . . .
Tb1 N1 C1 C2 173.0(8) . . . .
Tb1 N1 C5 C4 -172.5(8) . . . .
Tb1 N1 C5 C6 7.0(12) . . . .
Tb1 N2 C6 C5 -5.3(13) . . . .
Tb1 N2 C6 C7 175.5(9) . . . .
Tb1 N2 C10 C9 -174.8(10) . . . .
O1 C15 C16 C17 2.8(19) . . . .
O2 C17 C18 C19 -58.3(14) . . . .
O2 C17 C18 C20 178.4(11) . . . .
O2 C17 C18 C21 61.2(13) . . . .
O3 C26 C27 C28 0.7(18) . . . .
O4 C28 C29 C30 129.6(10) . . . .
O4 C28 C29 C31 -111.1(11) . . . .
O4 C28 C29 C32 7.1(15) . . . .
O5 C37 C38 C39 2.4(17) . . . .
O6 C39 C40 C41 -0.2(14) . . . .
O6 C39 C40 C42 118.5(11) . . . .
O6 C39 C40 C43 -120.8(12) . . . .
N1 C1 C2 C3 -0.7(16) . . . .
N1 C5 C6 N2 -1.1(14) . . . .
N1 C5 C6 C7 178.1(11) . . . .
N2 C6 C7 C8 -1(2) . . . .
C1 N1 C5 C4 1.2(15) . . . .
C1 N1 C5 C6 -179.3(9) . . . .
C1 C2 C3 C4 2.0(16) . . . .
C2 C3 C4 C5 -1.8(17) . . . .
C3 C4 C5 N1 0.2(16) . . . .
C3 C4 C5 C6 -179.3(10) . . . .
C4 C5 C6 N2 178.4(10) . . . .
C4 C5 C6 C7 -2.4(18) . . . .
C5 N1 C1 C2 -1.0(15) . . . .
C5 C6 C7 C8 179.8(12) . . . .
C6 N2 C10 C9 0.5(18) . . . .
C6 C7 C8 C9 1(2) . . . .
C7 C8 C9 C10 0(2) . . . .
C8 C9 C10 N2 -1(2) . . . .
C10 N2 C6 C5 179.6(10) . . . .
C10 N2 C6 C7 0.4(17) . . . .
C11 C14 C15 O1 51.2(17) . . . .
C11 C14 C15 C16 -126.1(13) . . . .
C12 C14 C15 O1 -56.5(14) . . . .
C12 C14 C15 C16 126.2(13) . . . .
C13 C14 C15 O1 -170.2(13) . . . .
C13 C14 C15 C16 12.5(19) . . . .
C14 C15 C16 C17 179.9(11) . . . .
C15 C16 C17 O2 -3.4(17) . . . .
C15 C16 C17 C18 176.4(11) . . . .
C16 C17 C18 C19 121.9(13) . . . .
C16 C17 C18 C20 -1.4(16) . . . .
C16 C17 C18 C21 -118.6(12) . . . .
C22 C25 C26 O3 3.0(15) . . . .
C22 C25 C26 C27 -179.7(11) . . . .
C23 C25 C26 O3 124.3(11) . . . .
C23 C25 C26 C27 -58.4(14) . . . .
C24 C25 C26 O3 -115.2(13) . . . .
C24 C25 C26 C27 62.1(16) . . . .
C25 C26 C27 C28 -176.4(11) . . . .
C26 C27 C28 O4 6.1(18) . . . .
C26 C27 C28 C29 -174.7(11) . . . .
C27 C28 C29 C30 -49.7(14) . . . .
C27 C28 C29 C31 69.5(14) . . . .
C27 C28 C29 C32 -172.2(11) . . . .
C33 C36 C37 O5 60.2(14) . . . .
C33 C36 C37 C38 -118.9(13) . . . .
C34 C36 C37 O5 -53.7(12) . . . .
C34 C36 C37 C38 127.1(11) . . . .
C35 C36 C37 O5 -171.5(11) . . . .
C35 C36 C37 C38 9.4(16) . . . .
C36 C37 C38 C39 -178.6(10) . . . .
C37 C38 C39 O6 4.1(17) . . . .
C37 C38 C39 C40 -175.0(10) . . . .
C38 C39 C40 C41 178.9(10) . . . .
C38 C39 C40 C42 -62.4(13) . . . .
C38 C39 C40 C43 58.3(14) . . . .
Tb2 O1A C15A C14A -178.5(8) . . . .
Tb2 O1A C15A C16A -2.2(18) . . . .
Tb2 O2A C17A C16A -0.7(17) . . . .
Tb2 O2A C17A C18A 177.2(8) . . . .
Tb2 O3A C26A C25A 160.0(7) . . . .
Tb2 O3A C26A C27A -21.6(16) . . . .
Tb2 O4A C28A C27A -1.7(16) . . . .
Tb2 O4A C28A C29A 179.5(6) . . . .
Tb2 O5A C37A C36A 159.7(7) . . . .
Tb2 O5A C37A C38A -20.0(15) . . . .
Tb2 O6A C39A C38A 14.2(16) . . . .
Tb2 O6A C39A C40A -167.3(7) . . . .
Tb2 N1A C1A C2A -176.0(9) . . . .
Tb2 N1A C5A C4A 176.4(8) . . . .
Tb2 N1A C5A C6A -5.1(12) . . . .
Tb2 N2A C6A C5A 6.6(12) . . . .
Tb2 N2A C6A C7A -172.3(7) . . . .
Tb2 N2A C10A C9A 174.7(9) . . . .
O1A C15A C16A C17A 5.6(18) . . . .
O2A C17A C18A C21A 3(2) . . . .
O2A C17A C18A C84A 144.8(19) . . . .
O2A C17A C18A C85 -101.2(18) . . . .
O2A C17A C18A C19A -63.6(18) . . . .
O2A C17A C18A C20A 167.7(16) . . . .
O2A C17A C18A C86 51.4(15) . . . .
O3A C26A C27A C28A 3.8(18) . . . .
O4A C28A C29A C30A 178.8(10) . . . .
O4A C28A C29A C31A -61.0(12) . . . .
O4A C28A C29A C32A 56.7(12) . . . .
O5A C37A C38A C39A -3.2(16) . . . .
O6A C39A C40A C41A -69.5(13) . . . .
O6A C39A C40A C42A 169.5(13) . . . .
O6A C39A C40A C43A 45.5(14) . . . .
N1A C1A C2A C3A 0.8(19) . . . .
N1A C5A C6A N2A -1.0(13) . . . .
N1A C5A C6A C7A 177.9(9) . . . .
N2A C6A C7A C8A -0.3(15) . . . .
C1A N1A C5A C4A 2.6(16) . . . .
C1A N1A C5A C6A -179.0(10) . . . .
C1A C2A C3A C4A -0.6(19) . . . .
C2A C3A C4A C5A 1.3(18) . . . .
C3A C4A C5A N1A -2.3(16) . . . .
C3A C4A C5A C6A 179.3(10) . . . .
C4A C5A C6A N2A 177.5(10) . . . .
C4A C5A C6A C7A -3.6(16) . . . .
C5A N1A C1A C2A -1.8(18) . . . .
C5A C6A C7A C8A -179.1(9) . . . .
C6A N2A C10A C9A 1.7(17) . . . .
C6A C7A C8A C9A -1.8(15) . . . .
C7A C8A C9A C10A 3.8(17) . . . .
C8A C9A C10A N2A -3.8(18) . . . .
C10A N2A C6A C5A 179.3(9) . . . .
C10A N2A C6A C7A 0.4(15) . . . .
C11A C14A C15A O1A -55.1(13) . . . .
C11A C14A C15A C16A 128.5(12) . . . .
C12A C14A C15A O1A 63.7(14) . . . .
C12A C14A C15A C16A -112.7(13) . . . .
C13A C14A C15A O1A -175.0(11) . . . .
C13A C14A C15A C16A 8.6(17) . . . .
C14A C15A C16A C17A -178.4(11) . . . .
C15A C16A C17A O2A -4.2(18) . . . .
C15A C16A C17A C18A 177.9(11) . . . .
C16A C17A C18A C21A -178.7(18) . . . .
C16A C17A C18A C84A -37(2) . . . .
C16A C17A C18A C85 76.9(18) . . . .
C16A C17A C18A C19A 114.5(17) . . . .
C16A C17A C18A C20A -14(2) . . . .
C16A C17A C18A C86 -130.5(13) . . . .
C25A C26A C27A C28A -177.9(11) . . . .
C26A C27A C28A O4A 7.3(18) . . . .
C26A C27A C28A C29A -173.9(10) . . . .
C27A C28A C29A C30A -0.1(15) . . . .
C27A C28A C29A C31A 120.1(11) . . . .
C27A C28A C29A C32A -122.2(12) . . . .
C36A C37A C38A C39A 177.2(10) . . . .
C37A C38A C39A O6A 5.6(17) . . . .
C37A C38A C39A C40A -172.8(9) . . . .
C38A C39A C40A C41A 109.1(13) . . . .
C38A C39A C40A C42A -11.9(17) . . . .
C38A C39A C40A C43A -135.9(12) . . . .
C24A C25A C26A O3A -53.9(17) . . . .
C24A C25A C26A C27A 127.7(17) . . . .
C54 C25A C26A O3A 69.9(17) . . . .
C54 C25A C26A C27A -108.5(17) . . . .
C56 C25A C26A O3A -174.1(15) . . . .
C56 C25A C26A C27A 7(2) . . . .
C73 C36A C37A O5A -166.2(17) . . . .
C73 C36A C37A C38A 13(2) . . . .
C74A C36A C37A O5A 62.6(17) . . . .
C74A C36A C37A C38A -117.7(16) . . . .
C75 C36A C37A O5A -43.8(17) . . . .
C75 C36A C37A C38A 135.9(16) . . . .
C22A C25A C26A O3A 168(2) . . . .
C22A C25A C26A C27A -10(2) . . . .
C23A C25A C26A O3A 46.3(18) . . . .
C23A C25A C26A C27A -132.1(17) . . . .
C33A C36A C37A O5A 147.7(12) . . . .
C33A C36A C37A C38A -32.7(15) . . . .
C34A C36A C37A O5A -98.6(13) . . . .
C34A C36A C37A C38A 81.0(14) . . . .
C35A C36A C37A O5A 25.7(16) . . . .
C35A C36A C37A C38A -154.6(13) . . . .
C55 C25A C26A O3A -71.6(17) . . . .
C55 C25A C26A C27A 110.0(17) . . . .
