#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:02:44 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716351.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_7716351
loop_
_publ_author_name
'Gusev, Alexey'
'Nemec, Ivan'
'Herchel, Radovan'
'Baluda, Yuriy'
'Babeshkin, Konstantin'
'Efimov, Nikolay'
'Kiskin, Mikhail'
'Linert, Wolfgang'
_publ_section_title
;
 Lanthanide(III) SMMs with cationic and anionic complex fragments formed
 by a Schiff base: structure, luminescence, magnetic properties and ab
 initio calculations.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11531
_journal_page_last               11542
_journal_paper_doi               10.1039/d4dt01284d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C84 H99.4 N22 O13.4 Tb2'
_chemical_formula_weight         1949.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-02 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.180(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.603(12)
_cell_length_b                   10.429(10)
_cell_length_c                   24.755(14)
_cell_measurement_reflns_used    6907
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.30
_cell_volume                     4365(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45284
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.132
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1989
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.514
_refine_diff_density_min         -2.345
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10824
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0565
_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)+(0.0268P)²+11.9528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7520
_reflns_number_total             10824
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01284d2.cif
_cod_data_source_block           tbp_a
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716349--7716351.cif.
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C84 H99.40 N22 O13.40 Tb2'
_cod_database_code               7716351
_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   0.850
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'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
Tb1 Tb 0.250000 0.71804(3) 0.750000 0.01224(9) Uani 1 2 d S T P . .
Tb2 Tb 0.750000 0.26459(3) 0.750000 0.01053(9) Uani 1 2 d S T P . .
O5 O 0.3749(2) 0.7735(3) 0.73615(15) 0.0174(8) Uani 1 1 d . . . . .
H5A H 0.370706 0.807983 0.699473 0.026 Uiso 1 1 d R U . . .
H5B H 0.409769 0.702141 0.734929 0.026 Uiso 1 1 d R U . . .
O1 O 0.84052(19) 0.1325(3) 0.72462(14) 0.0162(8) Uani 1 1 d . . . . .
O3 O 0.1939(2) 0.6551(3) 0.65906(15) 0.0174(8) Uani 1 1 d . . . . .
O4 O 0.1734(2) 0.5295(3) 0.75580(16) 0.0212(8) Uani 1 1 d . . . . .
O2 O 0.6462(2) 0.4046(4) 0.71759(15) 0.0195(8) Uani 1 1 d . . . . .
N4 N 0.7287(2) 0.3722(4) 0.83938(17) 0.0153(9) Uani 1 1 d . . . . .
N8 N 0.2127(3) 0.7153(4) 0.52307(18) 0.0233(10) Uani 1 1 d . . . . .
N7 N 0.1975(3) 0.6373(4) 0.56519(18) 0.0204(10) Uani 1 1 d . . . . .
N9 N 0.2222(2) 0.9230(4) 0.69122(17) 0.0142(9) Uani 1 1 d . . . . .
N5 N 0.4995(2) 0.5960(4) 0.74833(19) 0.0196(10) Uani 1 1 d . . . . .
N2 N 1.0282(3) -0.0122(4) 0.7716(2) 0.0190(10) Uani 1 1 d . . . . .
N3 N 0.8307(2) 0.1596(4) 0.84188(17) 0.0138(9) Uani 1 1 d . . . . .
N6 N 0.5339(3) 0.5297(4) 0.71188(18) 0.0191(10) Uani 1 1 d . . . . .
C26 C 0.2199(3) 0.8314(5) 0.6024(2) 0.0143(11) Uani 1 1 d . . . . .
N1 N 0.9630(3) 0.0391(4) 0.73010(18) 0.0169(10) Uani 1 1 d . . . . .
N00I N 0.1404(3) 0.3462(4) 0.7927(2) 0.0247(11) Uani 1 1 d . . . . .
C4 C 0.9654(3) 0.0479(5) 0.6734(2) 0.0165(11) Uani 1 1 d . . . . .
C25 C 0.2025(3) 0.7054(5) 0.6138(2) 0.0165(11) Uani 1 1 d . . . . .
C6 C 1.0097(3) -0.0314(6) 0.5964(2) 0.0264(14) Uani 1 1 d . . . . .
H6 H 1.037638 -0.092881 0.581042 0.032 Uiso 1 1 calc R U . . .
C3 C 1.0105(3) 0.0047(5) 0.8196(2) 0.0148(11) Uani 1 1 d . . . . .
C14 C 0.6731(3) 0.4473(5) 0.8442(2) 0.0167(11) Uani 1 1 d . . . . .
H14 H 0.673240 0.472820 0.881114 0.020 Uiso 1 1 calc R U . . .
C2 C 0.9354(3) 0.0643(5) 0.8113(2) 0.0148(11) Uani 1 1 d . . . . .
C1 C 0.9056(3) 0.0847(5) 0.7532(2) 0.0150(11) Uani 1 1 d . . . . .
C11 C 0.8968(3) 0.0986(5) 0.8531(2) 0.0167(11) Uani 1 1 d . . . . .
H11 H 0.921290 0.075188 0.891061 0.020 Uiso 1 1 calc R U . . .
C17 C 0.5464(3) 0.5730(5) 0.7994(2) 0.0197(12) Uani 1 1 d . . . . .
C35 C 0.2214(3) 0.9357(5) 0.6394(2) 0.0149(11) Uani 1 1 d . . . . .
H35 H 0.221868 1.020121 0.625057 0.018 Uiso 1 1 calc R U . . .
C18 C 0.4949(3) 0.5235(6) 0.6537(2) 0.0218(12) Uani 1 1 d . . . . .
C9 C 0.9270(3) 0.1484(5) 0.6405(2) 0.0183(11) Uani 1 1 d . . . . .
H9 H 0.898868 0.210071 0.655608 0.022 Uiso 1 1 calc R U . . .
C27 C 0.2250(3) 0.8305(6) 0.5462(2) 0.0212(12) Uani 1 1 d . . . . .
C5 C 1.0082(3) -0.0421(5) 0.6520(2) 0.0213(12) Uani 1 1 d . . . . .
H5 H 1.035895 -0.109452 0.675100 0.026 Uiso 1 1 calc DR U . . .
C36 C 0.2170(3) 1.0407(5) 0.7229(2) 0.0177(11) Uani 1 1 d . . . . .
H36A H 0.165205 1.044471 0.731118 0.021 Uiso 1 1 calc R U . . .
H36B H 0.221766 1.116923 0.700151 0.021 Uiso 1 1 calc R U . . .
C28 C 0.1778(3) 0.5074(5) 0.5537(2) 0.0233(13) Uani 1 1 d . . . . .
C15 C 0.6030(3) 0.4682(5) 0.7409(2) 0.0186(12) Uani 1 1 d . . . . .
C33 C 0.2036(4) 0.4425(6) 0.5132(2) 0.0324(15) Uani 1 1 d . . . . .
H33 H 0.235032 0.485805 0.493386 0.039 Uiso 1 1 calc R U . . .
C7 C 0.9703(3) 0.0691(6) 0.5629(2) 0.0272(14) Uani 1 1 d . . . . .
H7 H 0.971210 0.075859 0.524803 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8020(3) 0.1914(5) 0.8901(2) 0.0193(12) Uani 1 1 d . . . . .
H12A H 0.841534 0.164529 0.925179 0.023 Uiso 1 1 calc R U . . .
H12B H 0.752241 0.144386 0.887447 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6110(3) 0.4955(5) 0.7983(2) 0.0175(11) Uani 1 1 d . . . . .
C8 C 0.9301(3) 0.1585(6) 0.5854(2) 0.0236(13) Uani 1 1 d . . . . .
H8 H 0.904107 0.227927 0.562840 0.028 Uiso 1 1 calc R U . . .
C34 C 0.2468(4) 0.9390(6) 0.5138(2) 0.0267(14) Uani 1 1 d . . . . .
H34A H 0.301780 0.929001 0.512942 0.040 Uiso 1 1 calc R U . . .
H34B H 0.240899 1.020381 0.531998 0.040 Uiso 1 1 calc R U . . .
H34C H 0.211883 0.938541 0.475281 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5082(3) 0.4210(6) 0.6218(2) 0.0230(13) Uani 1 1 d . . . . .
H19 H 0.543322 0.354185 0.639003 0.028 Uiso 1 1 calc R U . . .
C10 C 1.0673(3) -0.0339(5) 0.8742(2) 0.0221(12) Uani 1 1 d . . . . .
H10A H 1.113707 -0.074532 0.867016 0.033 Uiso 1 1 calc R U . . .
H10B H 1.041470 -0.094607 0.893616 0.033 Uiso 1 1 calc R U . . .
H10C H 1.083848 0.042232 0.897754 0.033 Uiso 1 1 calc R U . . .
C39 C 0.1506(4) 0.2636(6) 0.8418(3) 0.0378(16) Uani 1 1 d . . . . .
H39A H 0.193847 0.296625 0.872828 0.057 Uiso 1 1 calc R U . . .
H39B H 0.163304 0.176370 0.832462 0.057 Uiso 1 1 calc R U . . .
H39C H 0.101589 0.262410 0.853233 0.057 Uiso 1 1 calc R U . . .
C20 C 0.4701(4) 0.4165(7) 0.5647(3) 0.0352(16) Uani 1 1 d . . . . .
H20 H 0.478803 0.345900 0.542953 0.042 Uiso 1 1 calc R U . . .
C29 C 0.1326(4) 0.4425(6) 0.5831(3) 0.0359(16) Uani 1 1 d . . . . .
H29 H 0.114750 0.485367 0.611192 0.043 Uiso 1 1 calc R U . . .
C31 C 0.1390(4) 0.2509(6) 0.5302(3) 0.0439(18) Uani 1 1 d . . . . .
H31 H 0.125279 0.163535 0.522026 0.053 Uiso 1 1 calc R U . . .
C37 C 0.1809(3) 0.4535(5) 0.7954(3) 0.0227(12) Uani 1 1 d . . . . .
H37 H 0.218367 0.473954 0.830102 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7874(3) 0.3338(6) 0.8921(2) 0.0203(13) Uani 1 1 d . . . . .
H13A H 0.767401 0.354297 0.924696 0.024 Uiso 1 1 calc R U . . .
H13B H 0.837457 0.381273 0.896310 0.024 Uiso 1 1 calc R U . . .
C23 C 0.4433(4) 0.6218(6) 0.6275(3) 0.0345(16) Uani 1 1 d . . . . .
H23 H 0.434150 0.692556 0.649067 0.041 Uiso 1 1 calc R U . . .
C21 C 0.4196(4) 0.5136(7) 0.5392(3) 0.0427(18) Uani 1 1 d . . . . .
H21 H 0.394289 0.510287 0.499926 0.051 Uiso 1 1 calc R U . . .
C22 C 0.4059(4) 0.6161(8) 0.5709(3) 0.0460(19) Uani 1 1 d . . . . .
H22 H 0.370546 0.682508 0.553399 0.055 Uiso 1 1 calc R U . . .
C38 C 0.0796(4) 0.3088(6) 0.7418(3) 0.0343(16) Uani 1 1 d . . . . .
H38A H 0.090386 0.221878 0.730854 0.052 Uiso 1 1 calc R U . . .
H38B H 0.079918 0.368653 0.711331 0.052 Uiso 1 1 calc R U . . .
H38C H 0.027640 0.310845 0.749050 0.052 Uiso 1 1 calc R U . . .
C24 C 0.5253(3) 0.6211(6) 0.8503(2) 0.0288(14) Uani 1 1 d . . . . .
H24A H 0.559549 0.693607 0.866424 0.043 Uiso 1 1 calc R U . . .
H24B H 0.532538 0.552255 0.878178 0.043 Uiso 1 1 calc R U . . .
H24C H 0.469943 0.649101 0.839561 0.043 Uiso 1 1 calc R U . . .
C32 C 0.1841(5) 0.3153(7) 0.5015(3) 0.0454(19) Uani 1 1 d . . . . .
H32 H 0.201794 0.271947 0.473523 0.055 Uiso 1 1 calc R U . . .
N10 N 0.3056(4) 1.2097(6) 0.3697(3) 0.072(2) Uani 1 1 d D . . . .
C30 C 0.1141(4) 0.3149(7) 0.5709(3) 0.049(2) Uani 1 1 d . . . . .
H30 H 0.083475 0.270426 0.590988 0.059 Uiso 1 1 calc R U . . .
O6 O 0.3620(6) 1.1380(8) 0.4547(4) 0.148(4) Uani 1 1 d D U . . .
C41 C 0.2279(4) 1.1521(8) 0.3545(4) 0.077(3) Uani 1 1 d D . . . .
H41A H 0.226530 1.080926 0.328441 0.116 Uiso 1 1 calc R U . . .
H41B H 0.188430 1.216489 0.336398 0.116 Uiso 1 1 calc R U . . .
H41C H 0.215942 1.119930 0.388447 0.116 Uiso 1 1 calc R U . . .
C40 C 0.3630(7) 1.1981(9) 0.4154(4) 0.135(6) Uani 1 1 d D U . . .
H40 H 0.410506 1.243140 0.416902 0.162 Uiso 1 1 calc R U . . .
O7 O 0.5134(8) 1.0729(12) 0.5018(5) 0.130(5) Uani 0.7 1 d . . P . .
C42 C 0.3227(7) 1.2894(11) 0.3246(5) 0.157(7) Uani 1 1 d D . . . .
H42A H 0.327473 1.233951 0.293786 0.235 Uiso 1 1 calc R U . . .
H42B H 0.372388 1.336131 0.339904 0.235 Uiso 1 1 calc R U . . .
H42C H 0.279541 1.350720 0.310510 0.235 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
O3 Tb1 O3 146.66(18) . 2_556 ?
O3 Tb1 O5 95.21(13) . . ?
O3 Tb1 O5 92.76(13) 2_556 . ?
O3 Tb1 O5 92.76(13) . 2_556 ?
O3 Tb1 O5 95.21(13) 2_556 2_556 ?
O5 Tb1 O5 151.96(17) . 2_556 ?
O3 Tb1 O4 74.29(13) . . ?
O3 Tb1 O4 78.63(13) 2_556 . ?
O5 Tb1 O4 139.31(12) . . ?
O5 Tb1 O4 68.72(13) 2_556 . ?
O3 Tb1 O4 78.63(13) . 2_556 ?
O3 Tb1 O4 74.29(13) 2_556 2_556 ?
O5 Tb1 O4 68.71(13) . 2_556 ?
O5 Tb1 O4 139.31(12) 2_556 2_556 ?
O4 Tb1 O4 70.68(18) . 2_556 ?
O3 Tb1 N9 139.64(13) . 2_556 ?
O3 Tb1 N9 73.62(14) 2_556 2_556 ?
O5 Tb1 N9 80.88(13) . 2_556 ?
O5 Tb1 N9 75.71(13) 2_556 2_556 ?
O4 Tb1 N9 132.06(14) . 2_556 ?
O4 Tb1 N9 134.02(13) 2_556 2_556 ?
O3 Tb1 N9 73.62(14) . . ?
O3 Tb1 N9 139.64(13) 2_556 . ?
O5 Tb1 N9 75.71(13) . . ?
O5 Tb1 N9 80.88(13) 2_556 . ?
O4 Tb1 N9 134.02(13) . . ?
O4 Tb1 N9 132.05(14) 2_556 . ?
N9 Tb1 N9 66.5(2) 2_556 . ?
O2 Tb2 O2 101.2(2) 2_656 . ?
O2 Tb2 O1 145.11(12) 2_656 2_656 ?
O2 Tb2 O1 86.15(14) . 2_656 ?
O2 Tb2 O1 86.15(14) 2_656 . ?
O2 Tb2 O1 145.11(12) . . ?
O1 Tb2 O1 107.20(19) 2_656 . ?
O2 Tb2 N3 140.26(13) 2_656 2_656 ?
O2 Tb2 N3 76.84(14) . 2_656 ?
O1 Tb2 N3 74.62(13) 2_656 2_656 ?
O1 Tb2 N3 76.06(13) . 2_656 ?
O2 Tb2 N3 76.84(14) 2_656 . ?
O2 Tb2 N3 140.25(13) . . ?
O1 Tb2 N3 76.06(13) 2_656 . ?
O1 Tb2 N3 74.62(13) . . ?
N3 Tb2 N3 129.5(2) 2_656 . ?
O2 Tb2 N4 73.63(13) 2_656 . ?
O2 Tb2 N4 74.56(13) . . ?
O1 Tb2 N4 75.71(13) 2_656 . ?
O1 Tb2 N4 139.40(12) . . ?
N3 Tb2 N4 139.72(13) 2_656 . ?
N3 Tb2 N4 66.76(14) . . ?
O2 Tb2 N4 74.57(13) 2_656 2_656 ?
O2 Tb2 N4 73.64(13) . 2_656 ?
O1 Tb2 N4 139.40(12) 2_656 2_656 ?
O1 Tb2 N4 75.71(13) . 2_656 ?
N3 Tb2 N4 66.76(14) 2_656 2_656 ?
N3 Tb2 N4 139.72(13) . 2_656 ?
N4 Tb2 N4 128.8(2) . 2_656 ?
Tb1 O5 H5A 113.3 . . ?
Tb1 O5 H5B 115.7 . . ?
H5A O5 H5B 98.1 . . ?
C1 O1 Tb2 131.5(3) . . ?
C25 O3 Tb1 128.2(3) . . ?
C37 O4 Tb1 129.1(4) . . ?
C15 O2 Tb2 134.0(3) . . ?
C14 N4 C13 116.5(4) . . ?
C14 N4 Tb2 129.6(3) . . ?
C13 N4 Tb2 113.8(3) . . ?
C27 N8 N7 104.3(4) . . ?
C25 N7 N8 111.7(4) . . ?
C25 N7 C28 128.8(5) . . ?
N8 N7 C28 119.5(4) . . ?
C35 N9 C36 117.3(4) . . ?
C35 N9 Tb1 127.0(3) . . ?
C36 N9 Tb1 115.1(3) . . ?
C17 N5 N6 105.0(4) . . ?
C3 N2 N1 104.8(4) . . ?
C11 N3 C12 115.7(4) . . ?
C11 N3 Tb2 130.2(3) . . ?
C12 N3 Tb2 113.3(3) . . ?
C15 N6 N5 111.6(4) . . ?
C15 N6 C18 127.9(5) . . ?
N5 N6 C18 120.2(4) . . ?
C25 C26 C35 123.9(5) . . ?
C25 C26 C27 105.6(5) . . ?
C35 C26 C27 130.1(5) . . ?
C1 N1 N2 111.7(4) . . ?
C1 N1 C4 128.0(4) . . ?
N2 N1 C4 120.1(4) . . ?
C37 N00I C38 121.8(5) . . ?
C37 N00I C39 121.2(5) . . ?
C38 N00I C39 116.8(5) . . ?
C9 C4 C5 120.9(5) . . ?
C9 C4 N1 119.2(5) . . ?
C5 C4 N1 119.9(5) . . ?
O3 C25 N7 123.8(5) . . ?
O3 C25 C26 130.3(5) . . ?
N7 C25 C26 105.9(5) . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
N2 C3 C2 111.7(5) . . ?
N2 C3 C10 120.8(5) . . ?
C2 C3 C10 127.4(5) . . ?
N4 C14 C16 124.9(5) . . ?
N4 C14 H14 117.5 . . ?
C16 C14 H14 117.5 . . ?
C1 C2 C3 106.4(4) . . ?
C1 C2 C11 125.8(5) . . ?
C3 C2 C11 127.8(5) . . ?
O1 C1 N1 123.9(5) . . ?
O1 C1 C2 130.8(5) . . ?
N1 C1 C2 105.3(4) . . ?
N3 C11 C2 123.4(5) . . ?
N3 C11 H11 118.3 . . ?
C2 C11 H11 118.3 . . ?
N5 C17 C16 112.3(5) . . ?
N5 C17 C24 120.5(5) . . ?
C16 C17 C24 127.1(5) . . ?
N9 C35 C26 123.9(5) . . ?
N9 C35 H35 118.0 . . ?
C26 C35 H35 118.0 . . ?
C19 C18 C23 119.4(5) . . ?
C19 C18 N6 120.2(5) . . ?
C23 C18 N6 120.4(5) . . ?
C4 C9 C8 119.4(5) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N8 C27 C26 112.5(5) . . ?
N8 C27 C34 119.4(5) . . ?
C26 C27 C34 128.0(5) . . ?
C6 C5 C4 118.8(5) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
N9 C36 C36 109.1(3) . 2_556 ?
N9 C36 H36A 109.9 . . ?
C36 C36 H36A 109.9 2_556 . ?
N9 C36 H36B 109.9 . . ?
C36 C36 H36B 109.9 2_556 . ?
H36A C36 H36B 108.3 . . ?
C33 C28 C29 119.3(5) . . ?
C33 C28 N7 120.4(6) . . ?
C29 C28 N7 120.3(5) . . ?
O2 C15 N6 124.0(5) . . ?
O2 C15 C16 131.2(5) . . ?
N6 C15 C16 104.8(5) . . ?
C32 C33 C28 120.6(6) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C8 C7 C6 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
N3 C12 C13 110.6(4) . . ?
N3 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C17 C16 C15 106.3(5) . . ?
C17 C16 C14 129.2(5) . . ?
C15 C16 C14 124.5(5) . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N00I C39 H39A 109.5 . . ?
N00I C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N00I C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C21 C20 C19 120.7(6) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C30 C29 C28 119.1(6) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C32 C31 C30 119.1(6) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
O4 C37 N00I 124.4(5) . . ?
O4 C37 H37 117.8 . . ?
N00I C37 H37 117.8 . . ?
N4 C13 C12 108.8(4) . . ?
N4 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
N4 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C22 C23 C18 120.3(6) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
C20 C21 C22 119.9(6) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N00I C38 H38A 109.5 . . ?
N00I C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N00I C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C32 C33 120.4(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C40 N10 C41 129.8(9) . . ?
C40 N10 C42 115.8(8) . . ?
C41 N10 C42 114.3(8) . . ?
C31 C30 C29 121.5(7) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
N10 C41 H41A 109.5 . . ?
N10 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N10 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O6 C40 N10 126.3(13) . . ?
O6 C40 H40 116.9 . . ?
N10 C40 H40 116.9 . . ?
N10 C42 H42A 109.5 . . ?
N10 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N10 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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
Tb1 O3 2.288(4) . ?
Tb1 O3 2.288(4) 2_556 ?
Tb1 O5 2.389(4) . ?
Tb1 O5 2.389(4) 2_556 ?
Tb1 O4 2.411(4) . ?
Tb1 O4 2.411(4) 2_556 ?
Tb1 N9 2.555(4) 2_556 ?
Tb1 N9 2.555(4) . ?
Tb2 O2 2.302(4) 2_656 ?
Tb2 O2 2.302(4) . ?
Tb2 O1 2.322(4) 2_656 ?
Tb2 O1 2.322(4) . ?
Tb2 N3 2.567(4) 2_656 ?
Tb2 N3 2.567(4) . ?
Tb2 N4 2.600(4) . ?
Tb2 N4 2.600(4) 2_656 ?
O5 H5A 0.9598 . ?
O5 H5B 0.9706 . ?
O1 C1 1.268(6) . ?
O3 C25 1.285(6) . ?
O4 C37 1.239(7) . ?
O2 C15 1.263(6) . ?
N4 C14 1.285(6) . ?
N4 C13 1.477(6) . ?
N8 C27 1.323(7) . ?
N8 N7 1.406(6) . ?
N7 C25 1.378(6) . ?
N7 C28 1.407(7) . ?
N9 C35 1.286(6) . ?
N9 C36 1.473(6) . ?
N5 C17 1.325(7) . ?
N5 N6 1.401(6) . ?
N2 C3 1.322(7) . ?
N2 N1 1.414(6) . ?
N3 C11 1.287(6) . ?
N3 C12 1.458(6) . ?
N6 C15 1.385(6) . ?
N6 C18 1.414(7) . ?
C26 C25 1.396(7) . ?
C26 C35 1.418(7) . ?
C26 C27 1.420(7) . ?
N1 C1 1.378(6) . ?
N1 C4 1.420(7) . ?
N00I C37 1.318(7) . ?
N00I C38 1.461(7) . ?
N00I C39 1.461(7) . ?
C4 C9 1.383(7) . ?
C4 C5 1.397(7) . ?
C6 C5 1.388(7) . ?
C6 C7 1.394(8) . ?
C6 H6 0.9500 . ?
C3 C2 1.424(7) . ?
C3 C10 1.495(7) . ?
C14 C16 1.431(7) . ?
C14 H14 0.9500 . ?
C2 C1 1.403(7) . ?
C2 C11 1.433(7) . ?
C11 H11 0.9500 . ?
C17 C16 1.402(7) . ?
C17 C24 1.496(8) . ?
C35 H35 0.9500 . ?
C18 C19 1.388(8) . ?
C18 C23 1.402(8) . ?
C9 C8 1.383(7) . ?
C9 H9 0.9500 . ?
C27 C34 1.496(8) . ?
C5 H5 0.9500 . ?
C36 C36 1.511(10) 2_556 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C28 C33 1.386(8) . ?
C28 C29 1.396(8) . ?
C15 C16 1.417(7) . ?
C33 C32 1.380(9) . ?
C33 H33 0.9500 . ?
C7 C8 1.380(8) . ?
C7 H7 0.9500 . ?
C12 C13 1.510(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C8 H8 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C19 C20 1.386(8) . ?
C19 H19 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C20 C21 1.379(9) . ?
C20 H20 0.9500 . ?
C29 C30 1.383(9) . ?
C29 H29 0.9500 . ?
C31 C32 1.378(10) . ?
C31 C30 1.378(10) . ?
C31 H31 0.9500 . ?
C37 H37 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C23 C22 1.375(9) . ?
C23 H23 0.9500 . ?
C21 C22 1.387(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C32 H32 0.9500 . ?
N10 C40 1.295(8) . ?
N10 C41 1.445(7) . ?
N10 C42 1.488(8) . ?
C30 H30 0.9500 . ?
O6 C40 1.162(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40 0.9500 . ?
O7 O7 1.59(2) 3_676 ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
