#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:39:47 +0200 (dom 06 de sep de 2020) $
#$Revision: 256089 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/48/7704873.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_7704873
loop_
_publ_author_name
'Hahn, Peter'
'Ullmann, Steve'
'Klose, Jennifer'
'Peng, Yan'
'Powell, Annie K.'
'Kersting, Berthold'
_publ_section_title
;
 Dinuclear Tb and Dy complexes supported by hybrid Schiff-base/calixarene
 ligands: synthesis, structures and magnetic properties.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10901
_journal_page_last               10908
_journal_paper_doi               10.1039/d0dt02209h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C76 H64 N6 O8 Tb2'
_chemical_formula_weight         1507.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-20 deposited with the CCDC.	2020-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0267(5)
_cell_length_b                   16.8322(5)
_cell_length_c                   22.5364(8)
_cell_measurement_reflns_used    25572
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      141.73
_cell_measurement_theta_min      7.39
_cell_volume                     6458.9(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe stadivari'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.1975
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69266
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.994
_diffrn_reflns_theta_min         3.693
_exptl_absorpt_coefficient_mu    11.132
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.31
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Busing, W. R. & Levy, H. A. (1957) Acta Cryst. 10, 180-182. 
and Coppens, P., Leiserowitz, L. & Rabinovich, D. (1965) 
Acta Cryst. 1965, 1035-1038.
;
_exptl_crystal_colour            gold-yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.154
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1034P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4157
_reflns_number_total             6114
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02209h2.cif
_cod_data_source_block           296
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704873--7704874.cif.
;
_cod_database_code               7704873
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.286
_shelx_estimated_absorpt_t_max   0.402
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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
C1 C 0.5614(6) 0.4198(5) 0.6097(6) 0.087(4) Uani 1 1 d . . . . .
C2 C 0.5519(6) 0.4231(6) 0.5429(5) 0.092(4) Uani 1 1 d . . . . .
H2A H 0.499250 0.444520 0.533339 0.110 Uiso 1 1 calc R U . . .
H2B H 0.591500 0.459894 0.526253 0.110 Uiso 1 1 calc R U . . .
C3 C 0.5611(6) 0.3427(6) 0.5139(5) 0.076(3) Uani 1 1 d . . . . .
C4 C 0.6314(6) 0.3135(7) 0.4879(6) 0.093(4) Uani 1 1 d . . . . .
H4 H 0.676720 0.346377 0.487578 0.111 Uiso 1 1 calc R U . . .
C5 C 0.6356(7) 0.2403(7) 0.4637(5) 0.093(3) Uani 1 1 d . . . . .
H5 H 0.683846 0.221342 0.447979 0.111 Uiso 1 1 calc R U . . .
C6 C 0.5698(5) 0.1934(7) 0.4619(4) 0.075(3) Uani 1 1 d . . . . .
H6 H 0.572250 0.143099 0.442883 0.090 Uiso 1 1 calc R U . . .
C7 C 0.4997(5) 0.2178(5) 0.4873(3) 0.056(2) Uani 1 1 d . . . . .
C8 C 0.4290(5) 0.1648(5) 0.4896(3) 0.060(2) Uani 1 1 d . . . . .
H8A H 0.432591 0.124405 0.457809 0.072 Uiso 1 1 calc R U . . .
H8B H 0.381051 0.196780 0.482651 0.072 Uiso 1 1 calc R U . . .
C9 C 0.4230(4) 0.1240(4) 0.5489(3) 0.0469(17) Uani 1 1 d . . . . .
C10 C 0.4774(5) 0.0653(4) 0.5607(4) 0.0554(19) Uani 1 1 d . . . . .
H10 H 0.513883 0.050929 0.530654 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4807(5) 0.0268(4) 0.6145(4) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.516376 -0.015824 0.620594 0.069 Uiso 1 1 calc R U . . .
C12 C 0.4312(5) 0.0513(4) 0.6598(4) 0.0544(19) Uani 1 1 d . . . . .
H12 H 0.436397 0.028117 0.697992 0.065 Uiso 1 1 calc R U . . .
C13 C 0.3740(4) 0.1091(4) 0.6505(3) 0.0411(15) Uani 1 1 d . . . . .
C14 C 0.3254(4) 0.1341(4) 0.7033(3) 0.0421(15) Uani 1 1 d . . . . .
H14A H 0.277981 0.162448 0.689157 0.051 Uiso 1 1 calc R U . . .
H14B H 0.307900 0.086194 0.725072 0.051 Uiso 1 1 calc R U . . .
C15 C 0.3702(5) 0.1871(4) 0.7448(3) 0.0470(17) Uani 1 1 d . . . . .
C16 C 0.4014(5) 0.1576(5) 0.7986(3) 0.060(2) Uani 1 1 d . . . . .
H16 H 0.393936 0.103239 0.808464 0.072 Uiso 1 1 calc R U . . .
C17 C 0.4424(6) 0.2057(6) 0.8370(4) 0.071(3) Uani 1 1 d . . . . .
H17 H 0.462765 0.184533 0.872888 0.085 Uiso 1 1 calc R U . . .
C18 C 0.4541(6) 0.2858(6) 0.8230(4) 0.076(3) Uani 1 1 d . . . . .
H18 H 0.481966 0.319064 0.849813 0.091 Uiso 1 1 calc R U . . .
C19 C 0.4254(5) 0.3171(5) 0.7707(4) 0.060(2) Uani 1 1 d . . . . .
C20 C 0.4388(6) 0.4039(5) 0.7528(4) 0.075(3) Uani 1 1 d . . . . .
H20A H 0.391228 0.424907 0.733097 0.090 Uiso 1 1 calc R U . . .
H20B H 0.448889 0.436232 0.788704 0.090 Uiso 1 1 calc R U . . .
C21 C 0.5079(5) 0.4099(4) 0.7113(5) 0.065(2) Uani 1 1 d . . . . .
C22 C 0.5851(7) 0.3957(5) 0.7330(6) 0.087(3) Uani 1 1 d . . . . .
H22 H 0.593361 0.384463 0.773820 0.104 Uiso 1 1 calc R U . . .
C23 C 0.6482(7) 0.3985(6) 0.6940(7) 0.095(4) Uani 1 1 d . . . . .
H23 H 0.700037 0.393016 0.708990 0.114 Uiso 1 1 calc R U . . .
C24 C 0.6370(7) 0.4089(6) 0.6346(7) 0.095(4) Uani 1 1 d . . . . .
H24 H 0.681369 0.408751 0.609125 0.114 Uiso 1 1 calc R U . . .
C25 C 0.4986(6) 0.4230(4) 0.6506(5) 0.076(3) Uani 1 1 d . . . . .
C26 C 0.3829(4) 0.2682(4) 0.7307(3) 0.0424(15) Uani 1 1 d . . . . .
C27 C 0.3674(4) 0.1443(3) 0.5933(3) 0.0386(14) Uani 1 1 d . . . . .
C28 C 0.4952(5) 0.2922(6) 0.5132(4) 0.065(2) Uani 1 1 d . . . . .
C29 C 0.3992(6) 0.5226(5) 0.6381(5) 0.081(3) Uani 1 1 d . . . . .
H29A H 0.419334 0.556532 0.605582 0.097 Uiso 1 1 calc R U . . .
H29B H 0.419662 0.542983 0.676261 0.097 Uiso 1 1 calc R U . . .
C30 C 0.3105(6) 0.5221(5) 0.6383(6) 0.081(3) Uani 1 1 d . . . . .
H30A H 0.290819 0.499434 0.675958 0.097 Uiso 1 1 calc R U . . .
H30B H 0.290269 0.577027 0.634497 0.097 Uiso 1 1 calc R U . . .
C31 C 0.2473(5) 0.5042(5) 0.5463(5) 0.071(3) Uani 1 1 d . . . . .
H31 H 0.224680 0.555524 0.550124 0.085 Uiso 1 1 calc R U . . .
C32 C 0.2380(5) 0.4607(5) 0.4901(5) 0.070(3) Uani 1 1 d . . . . .
C33 C 0.1986(6) 0.4932(8) 0.4425(6) 0.093(4) Uani 1 1 d . . . . .
H33 H 0.172096 0.542583 0.446294 0.111 Uiso 1 1 calc R U . . .
C34 C 0.1983(6) 0.4531(10) 0.3900(6) 0.114(6) Uani 1 1 d . . . . .
H34 H 0.171132 0.473857 0.356609 0.136 Uiso 1 1 calc R U . . .
C35 C 0.2382(6) 0.3819(8) 0.3861(5) 0.087(3) Uani 1 1 d . . . . .
H35 H 0.238684 0.352103 0.350322 0.105 Uiso 1 1 calc R U . . .
C36 C 0.2774(5) 0.3554(7) 0.4360(5) 0.076(3) Uani 1 1 d . . . . .
H36 H 0.306678 0.307493 0.432703 0.091 Uiso 1 1 calc R U . . .
C37 C 0.5648(6) 0.2078(6) 0.6561(5) 0.084(3) Uani 1 1 d . . . . .
H37A H 0.564804 0.191333 0.614370 0.125 Uiso 1 1 calc R U . . .
H37B H 0.589339 0.260251 0.659639 0.125 Uiso 1 1 calc R U . . .
H37C H 0.510617 0.210428 0.670612 0.125 Uiso 1 1 calc R U . . .
C38 C 0.6091(6) 0.1502(6) 0.6913(5) 0.080(3) Uani 1 1 d . . . . .
N1 N 0.2844(4) 0.4752(4) 0.5894(4) 0.0645(19) Uani 1 1 d . . . . .
N2 N 0.2773(4) 0.3910(4) 0.4872(3) 0.0644(19) Uani 1 1 d . . . . .
N017 N 0.6449(7) 0.1050(7) 0.7170(5) 0.117(4) Uani 1 1 d . . . . .
O1 O 0.4226(4) 0.4416(3) 0.6293(3) 0.0691(17) Uani 1 1 d . . . . .
O2 O 0.4283(3) 0.3178(4) 0.5372(3) 0.0646(15) Uani 1 1 d . . . . .
O3 O 0.3071(3) 0.1954(3) 0.5819(2) 0.0392(10) Uani 1 1 d . . . . .
O4 O 0.3574(3) 0.2973(3) 0.6797(2) 0.0462(11) Uani 1 1 d . . . . .
Tb01 Tb 0.32764(3) 0.33112(2) 0.59112(2) 0.04521(17) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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
_geom_angle_publ_flag
C25 C1 C24 115.6(12) . . ?
C25 C1 C2 124.5(9) . . ?
C24 C1 C2 119.8(11) . . ?
C3 C2 C1 112.8(8) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C28 C3 C4 117.2(10) . . ?
C28 C3 C2 117.6(9) . . ?
C4 C3 C2 125.2(10) . . ?
C5 C4 C3 121.8(11) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.6(10) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 121.4(11) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C28 C7 C6 119.3(9) . . ?
C28 C7 C8 118.6(7) . . ?
C6 C7 C8 122.0(9) . . ?
C7 C8 C9 110.9(6) . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C27 119.0(7) . . ?
C10 C9 C8 116.9(7) . . ?
C27 C9 C8 124.1(7) . . ?
C11 C10 C9 122.3(7) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 118.9(7) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 121.6(7) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C27 118.8(7) . . ?
C12 C13 C14 117.5(6) . . ?
C27 C13 C14 123.6(6) . . ?
C15 C14 C13 112.2(6) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C26 118.2(7) . . ?
C16 C15 C14 121.1(7) . . ?
C26 C15 C14 120.7(6) . . ?
C17 C16 C15 121.6(8) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.9(8) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.5(8) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C26 120.2(8) . . ?
C18 C19 C20 122.3(8) . . ?
C26 C19 C20 117.5(7) . . ?
C21 C20 C19 110.2(7) . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C25 C21 C22 117.9(10) . . ?
C25 C21 C20 122.2(8) . . ?
C22 C21 C20 119.7(10) . . ?
C23 C22 C21 119.4(12) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 121.1(12) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C1 122.3(13) . . ?
C23 C24 H24 118.9 . . ?
C1 C24 H24 118.9 . . ?
C21 C25 C1 123.3(10) . . ?
C21 C25 O1 118.0(10) . . ?
C1 C25 O1 118.6(10) . . ?
O4 C26 C19 120.3(7) . . ?
O4 C26 C15 120.0(6) . . ?
C19 C26 C15 119.6(7) . . ?
O3 C27 C9 121.4(6) . . ?
O3 C27 C13 119.5(6) . . ?
C9 C27 C13 119.0(6) . . ?
O2 C28 C7 120.7(8) . . ?
O2 C28 C3 118.7(10) . . ?
C7 C28 C3 120.5(8) . . ?
O1 C29 C30 105.8(7) . . ?
O1 C29 H29A 110.6 . . ?
C30 C29 H29A 110.6 . . ?
O1 C29 H29B 110.6 . . ?
C30 C29 H29B 110.6 . . ?
H29A C29 H29B 108.7 . . ?
N1 C30 C29 108.2(9) . . ?
N1 C30 H30A 110.1 . . ?
C29 C30 H30A 110.1 . . ?
N1 C30 H30B 110.1 . . ?
C29 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
N1 C31 C32 121.7(8) . . ?
N1 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
N2 C32 C33 123.2(11) . . ?
N2 C32 C31 114.9(8) . . ?
C33 C32 C31 121.6(10) . . ?
C34 C33 C32 118.8(11) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C33 C34 C35 118.9(10) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C36 117.8(12) . . ?
C34 C35 H35 121.1 . . ?
C36 C35 H35 121.1 . . ?
N2 C36 C35 124.8(11) . . ?
N2 C36 H36 117.6 . . ?
C35 C36 H36 117.6 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N017 C38 C37 177.6(13) . . ?
C31 N1 C30 122.5(8) . . ?
C31 N1 Tb01 122.0(6) . . ?
C30 N1 Tb01 115.3(6) . . ?
C36 N2 C32 116.4(8) . . ?
C36 N2 Tb01 126.8(6) . . ?
C32 N2 Tb01 116.1(6) . . ?
C25 O1 C29 114.7(7) . . ?
C25 O1 Tb01 121.4(4) . . ?
C29 O1 Tb01 123.4(5) . . ?
C28 O2 Tb01 164.0(5) . . ?
C27 O3 Tb01 119.3(4) . . ?
C27 O3 Tb01 126.9(4) . 2 ?
Tb01 O3 Tb01 109.07(18) . 2 ?
C26 O4 Tb01 171.3(5) . . ?
O2 Tb01 O4 108.5(2) . . ?
O2 Tb01 O3 88.1(2) . . ?
O4 Tb01 O3 81.81(17) . . ?
O2 Tb01 O3 136.2(2) . 2 ?
O4 Tb01 O3 105.33(18) . 2 ?
O3 Tb01 O3 69.96(18) . 2 ?
O2 Tb01 N1 109.2(2) . . ?
O4 Tb01 N1 109.7(2) . . ?
O3 Tb01 N1 153.7(2) . . ?
O3 Tb01 N1 84.0(2) 2 . ?
O2 Tb01 O1 76.3(2) . . ?
O4 Tb01 O1 74.60(19) . . ?
O3 Tb01 O1 145.53(16) . . ?
O3 Tb01 O1 140.39(17) 2 . ?
N1 Tb01 O1 60.2(2) . . ?
O2 Tb01 N2 78.3(2) . . ?
O4 Tb01 N2 171.4(2) . . ?
O3 Tb01 N2 104.0(2) . . ?
O3 Tb01 N2 71.48(19) 2 . ?
N1 Tb01 N2 62.3(3) . . ?
O1 Tb01 N2 102.6(2) . . ?
O2 Tb01 Tb01 119.19(16) . 2 ?
O4 Tb01 Tb01 88.49(13) . 2 ?
O3 Tb01 Tb01 35.68(11) . 2 ?
O3 Tb01 Tb01 35.25(11) 2 2 ?
N1 Tb01 Tb01 119.02(16) . 2 ?
O1 Tb01 Tb01 160.49(15) . 2 ?
N2 Tb01 Tb01 92.73(16) . 2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C25 1.413(14) . ?
C1 C24 1.416(15) . ?
C1 C2 1.515(15) . ?
C2 C3 1.510(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C28 1.407(13) . ?
C3 C4 1.421(14) . ?
C4 C5 1.349(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(12) . ?
C6 H6 0.9500 . ?
C7 C28 1.383(13) . ?
C7 C8 1.500(12) . ?
C8 C9 1.506(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.381(10) . ?
C9 C27 1.419(10) . ?
C10 C11 1.376(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(10) . ?
C12 H12 0.9500 . ?
C13 C27 1.425(9) . ?
C13 C14 1.509(9) . ?
C14 C15 1.500(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.415(10) . ?
C15 C26 1.418(10) . ?
C16 C17 1.374(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(12) . ?
C18 H18 0.9500 . ?
C19 C26 1.418(10) . ?
C19 C20 1.533(12) . ?
C20 C21 1.506(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C25 1.393(13) . ?
C21 C22 1.423(13) . ?
C22 C23 1.389(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.363(16) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 O1 1.416(11) . ?
C26 O4 1.323(8) . ?
C27 O3 1.364(8) . ?
C28 O2 1.333(10) . ?
C29 O1 1.434(9) . ?
C29 C30 1.510(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N1 1.426(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N1 1.258(11) . ?
C31 C32 1.472(14) . ?
C31 H31 0.9500 . ?
C32 N2 1.352(11) . ?
C32 C33 1.378(13) . ?
C33 C34 1.362(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(13) . ?
C35 H35 0.9500 . ?
C36 N2 1.299(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.463(14) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N017 1.132(13) . ?
N1 Tb01 2.534(7) . ?
N2 Tb01 2.691(7) . ?
O1 Tb01 2.610(5) . ?
O2 Tb01 2.114(5) . ?
O3 Tb01 2.321(5) . ?
O3 Tb01 2.346(5) 2 ?
O4 Tb01 2.136(5) . ?
Tb01 Tb01 3.8012(8) 2 ?
