#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:54:32 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304919 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/01/7720160.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_7720160
loop_
_publ_author_name
'Malinová, Nikoleta'
'Pavlik, Ján'
'Kotrle, Kamil'
'Nemec, Ivan'
'Dubaj, Tibor'
'Brachňaková, Barbora'
'Ruben, Mario'
'Šalitroš, Ivan'
_publ_section_title
;
 Unveiling field-induced single-ion magnetism in pentacoordinate and
 heptacoordinate cobalt(II), dysprosium(III) and terbium(III) complexes
 with a tridentate bis(benzimidazole)pyridine ligand.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3975
_journal_page_last               3989
_journal_paper_doi               10.1039/d5dt02849c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C27 H31 Cl3 N5 O3 Tb'
_chemical_formula_sum            'C27 H31 Cl3 N5 O3 Tb'
_chemical_formula_weight         738.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-08-06
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-08-12 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                84.715(4)
_cell_angle_beta                 72.647(5)
_cell_angle_gamma                75.763(5)
_cell_formula_units_Z            2
_cell_length_a                   10.0638(6)
_cell_length_b                   10.3747(5)
_cell_length_c                   14.6603(8)
_cell_measurement_reflns_used    12677
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1290
_cell_measurement_theta_min      2.9430
_cell_volume                     1415.83(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.90  89.30   0.70   60.60    --    0.00 180.00  52.00  256
  2  ω    -89.50 -30.70   0.70   60.60    --    0.00 180.00 222.00   84
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0437237000
_diffrn_orient_matrix_UB_12      -0.0279404000
_diffrn_orient_matrix_UB_13      -0.0187810000
_diffrn_orient_matrix_UB_21      0.0086502000
_diffrn_orient_matrix_UB_22      0.0452963000
_diffrn_orient_matrix_UB_23      -0.0394634000
_diffrn_orient_matrix_UB_31      0.0614032000
_diffrn_orient_matrix_UB_32      -0.0463149000
_diffrn_orient_matrix_UB_33      -0.0257104000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.471
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.988
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0722P)²+0.1323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5953
_reflns_number_total             6237
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02849c2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7720156--7720160.cif.'
_cod_original_cell_volume        1415.84(14)
_cod_database_code               7720160
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C N O Tb H'
_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, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C24(H24A,H24B), C25(H25A,H25B), C22(H22A,H22B), C21(H21A,
 H21B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C18(H18), C15(H15), C2(H2), C11(H11), C4(H4), C3(H3), C9(H9),
 C17(H17), C10(H10), C16(H16)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.208
_oxdiff_exptl_absorpt_empirical_full_min 0.706
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.93140(2) 0.68618(2) 0.81770(2) 0.02728(8) Uani 1 1 d . . . . .
Cl1 Cl 0.79438(9) 0.53961(8) 0.95705(6) 0.03785(18) Uani 1 1 d . . . . .
Cl2 Cl 1.02543(12) 0.80176(9) 0.92866(8) 0.0530(2) Uani 1 1 d . . . . .
Cl3 Cl 1.05416(12) 0.82188(9) 0.67080(7) 0.0511(2) Uani 1 1 d . . . . .
O1 O 1.1381(2) 0.5185(2) 0.83860(17) 0.0372(5) Uani 1 1 d . . . . .
H1A H 1.1275 0.4416 0.8312 0.056 Uiso 1 1 d R U . . .
H1B H 1.1400 0.5178 0.8963 0.056 Uiso 1 1 d R U . . .
O2 O 0.1934(3) 1.2461(2) 0.80158(19) 0.0425(5) Uani 1 1 d . . . . .
N5 N 0.9342(3) 0.3826(2) 0.60620(18) 0.0316(5) Uani 1 1 d . . . . .
N2 N 0.7184(3) 0.6506(2) 0.76453(17) 0.0295(5) Uani 1 1 d . . . . .
N3 N 0.9901(3) 0.5193(2) 0.69074(17) 0.0306(5) Uani 1 1 d . . . . .
O3 O 0.6586(3) 0.1426(3) 0.5886(2) 0.0546(7) Uani 1 1 d . . . . .
N4 N 0.4779(3) 0.9584(3) 0.86368(19) 0.0319(5) Uani 1 1 d . . . . .
N1 N 0.7106(3) 0.8712(2) 0.84709(18) 0.0313(5) Uani 1 1 d . . . . .
C12 C 0.7349(3) 0.5302(3) 0.7290(2) 0.0301(6) Uani 1 1 d . . . . .
C13 C 0.8851(3) 0.4732(3) 0.6771(2) 0.0304(6) Uani 1 1 d . . . . .
C1 C 0.6781(3) 1.0021(3) 0.8754(2) 0.0314(6) Uani 1 1 d . . . . .
C19 C 1.1136(3) 0.4576(3) 0.6244(2) 0.0314(6) Uani 1 1 d . . . . .
C14 C 1.0797(4) 0.3719(3) 0.5709(2) 0.0328(6) Uani 1 1 d . . . . .
C6 C 0.5335(3) 1.0572(3) 0.8863(2) 0.0315(6) Uani 1 1 d . . . . .
C8 C 0.5858(3) 0.7206(3) 0.8075(2) 0.0316(6) Uani 1 1 d . . . . .
C5 C 0.4687(4) 1.1888(3) 0.9152(2) 0.0374(7) Uani 1 1 d . . . . .
H5 H 0.3723 1.2253 0.9216 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5884(3) 0.8509(3) 0.8405(2) 0.0304(6) Uani 1 1 d . . . . .
C18 C 1.2545(4) 0.4701(3) 0.6047(2) 0.0380(7) Uani 1 1 d . . . . .
H18 H 1.2795 0.5250 0.6404 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3280(3) 0.9790(3) 0.8642(2) 0.0360(7) Uani 1 1 d . . . . .
H20A H 0.2706 1.0520 0.9059 0.043 Uiso 1 1 calc R U . . .
H20B H 0.2942 0.8997 0.8902 0.043 Uiso 1 1 calc R U . . .
C24 C 0.8594(4) 0.3001(3) 0.5731(2) 0.0371(7) Uani 1 1 d . . . . .
H24A H 0.9066 0.2801 0.5063 0.045 Uiso 1 1 calc R U . . .
H24B H 0.7620 0.3490 0.5786 0.045 Uiso 1 1 calc R U . . .
C15 C 1.1822(4) 0.2988(3) 0.4945(2) 0.0410(8) Uani 1 1 d . . . . .
H15 H 1.1582 0.2433 0.4586 0.049 Uiso 1 1 calc R U . . .
C2 C 0.7649(4) 1.0770(3) 0.8936(2) 0.0369(6) Uani 1 1 d . . . . .
H2 H 0.8616 1.0413 0.8864 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0533(4) 1.2254(4) 0.8209(3) 0.0501(9) Uani 1 1 d . . . . .
H23A H 0.0324 1.2201 0.7618 0.075 Uiso 1 1 calc R U . . .
H23B H -0.0146 1.2982 0.8571 0.075 Uiso 1 1 calc R U . . .
H23C H 0.0471 1.1439 0.8570 0.075 Uiso 1 1 calc R U . . .
C11 C 0.6200(4) 0.4734(3) 0.7398(3) 0.0391(7) Uani 1 1 d . . . . .
H11 H 0.6338 0.3889 0.7172 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5553(4) 1.2605(3) 0.9336(2) 0.0390(7) Uani 1 1 d . . . . .
H4 H 0.5160 1.3476 0.9539 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7012(4) 1.2067(3) 0.9228(2) 0.0413(7) Uani 1 1 d . . . . .
H3 H 0.7563 1.2590 0.9356 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4659(4) 0.6717(3) 0.8178(3) 0.0426(8) Uani 1 1 d . . . . .
H9 H 0.3749 0.7224 0.8460 0.051 Uiso 1 1 calc R U . . .
C17 C 1.3550(4) 0.3974(4) 0.5301(3) 0.0453(8) Uani 1 1 d . . . . .
H17 H 1.4497 0.4039 0.5154 0.054 Uiso 1 1 calc R U . . .
C25 C 0.8574(5) 0.1705(3) 0.6315(3) 0.0460(8) Uani 1 1 d . . . . .
H25A H 0.9541 0.1275 0.6326 0.055 Uiso 1 1 calc R U . . .
H25B H 0.8001 0.1905 0.6968 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4846(4) 0.5453(4) 0.7852(3) 0.0469(8) Uani 1 1 d . . . . .
H10 H 0.4058 0.5089 0.7938 0.056 Uiso 1 1 calc R U . . .
C16 C 1.3188(4) 0.3140(4) 0.4757(3) 0.0475(9) Uani 1 1 d . . . . .
H16 H 1.3899 0.2678 0.4256 0.057 Uiso 1 1 calc R U . . .
C22 C 0.2989(4) 1.1542(4) 0.7335(3) 0.0438(8) Uani 1 1 d . . . . .
H22A H 0.3920 1.1730 0.7236 0.053 Uiso 1 1 calc R U . . .
H22B H 0.2767 1.1678 0.6729 0.053 Uiso 1 1 calc R U . . .
C21 C 0.3060(4) 1.0097(3) 0.7655(3) 0.0440(8) Uani 1 1 d . . . . .
H21A H 0.3839 0.9536 0.7194 0.053 Uiso 1 1 calc R U . . .
H21B H 0.2179 0.9873 0.7657 0.053 Uiso 1 1 calc R U . . .
C26 C 0.7978(4) 0.0769(3) 0.5915(3) 0.0447(8) Uani 1 1 d . . . . .
H26A H 0.8579 0.0513 0.5276 0.054 Uiso 1 1 calc R U . . .
H26B H 0.7948 -0.0028 0.6314 0.054 Uiso 1 1 calc R U . . .
C27 C 0.6093(5) 0.0706(5) 0.5334(4) 0.0751(15) Uani 1 1 d . . . . .
H27A H 0.6715 0.0642 0.4692 0.113 Uiso 1 1 calc R U . . .
H27B H 0.5141 0.1157 0.5327 0.113 Uiso 1 1 calc R U . . .
H27C H 0.6088 -0.0170 0.5608 0.113 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'
Cl Cl 0.1484 0.1585 '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
Cl2 Tb1 Cl1 95.42(3) . . ?
Cl2 Tb1 Cl3 89.91(4) . . ?
Cl3 Tb1 Cl1 174.62(3) . . ?
O1 Tb1 Cl1 81.31(6) . . ?
O1 Tb1 Cl2 76.76(6) . . ?
O1 Tb1 Cl3 100.70(6) . . ?
O1 Tb1 N2 127.80(8) . . ?
O1 Tb1 N3 73.99(8) . . ?
O1 Tb1 N1 162.90(9) . . ?
N2 Tb1 Cl1 74.13(6) . . ?
N2 Tb1 Cl2 149.55(6) . . ?
N2 Tb1 Cl3 100.84(6) . . ?
N3 Tb1 Cl1 94.79(6) . . ?
N3 Tb1 Cl2 147.08(6) . . ?
N3 Tb1 Cl3 81.06(6) . . ?
N3 Tb1 N2 63.31(8) . . ?
N3 Tb1 N1 121.79(8) . . ?
N1 Tb1 Cl1 90.21(6) . . ?
N1 Tb1 Cl2 89.39(6) . . ?
N1 Tb1 Cl3 89.09(6) . . ?
N1 Tb1 N2 62.69(8) . . ?
Tb1 O1 H1A 109.4 . . ?
Tb1 O1 H1B 109.4 . . ?
H1A O1 H1B 104.5 . . ?
C23 O2 C22 112.9(3) . . ?
C13 N5 C14 106.7(3) . . ?
C13 N5 C24 130.4(3) . . ?
C14 N5 C24 122.8(3) . . ?
C12 N2 Tb1 116.31(19) . . ?
C8 N2 Tb1 118.55(18) . . ?
C8 N2 C12 119.1(3) . . ?
C13 N3 Tb1 119.14(19) . . ?
C13 N3 C19 105.9(2) . . ?
C19 N3 Tb1 134.9(2) . . ?
C26 O3 C27 110.3(3) . . ?
C6 N4 C20 123.1(3) . . ?
C7 N4 C6 106.1(3) . . ?
C7 N4 C20 130.8(3) . . ?
C1 N1 Tb1 134.2(2) . . ?
C7 N1 Tb1 120.68(18) . . ?
C7 N1 C1 105.1(2) . . ?
N2 C12 C13 111.8(3) . . ?
N2 C12 C11 122.0(3) . . ?
C11 C12 C13 126.2(3) . . ?
N5 C13 C12 127.2(3) . . ?
N3 C13 N5 112.1(3) . . ?
N3 C13 C12 120.3(3) . . ?
N1 C1 C6 109.1(3) . . ?
N1 C1 C2 130.3(3) . . ?
C6 C1 C2 120.6(3) . . ?
N3 C19 C14 108.9(3) . . ?
N3 C19 C18 131.0(3) . . ?
C18 C19 C14 120.1(3) . . ?
N5 C14 C19 106.4(3) . . ?
N5 C14 C15 130.9(3) . . ?
C19 C14 C15 122.5(3) . . ?
N4 C6 C1 106.5(3) . . ?
N4 C6 C5 131.3(3) . . ?
C1 C6 C5 122.3(3) . . ?
N2 C8 C7 111.6(3) . . ?
N2 C8 C9 121.8(3) . . ?
C9 C8 C7 126.6(3) . . ?
C6 C5 H5 121.8 . . ?
C4 C5 C6 116.3(3) . . ?
C4 C5 H5 121.8 . . ?
N4 C7 C8 127.2(3) . . ?
N1 C7 N4 113.3(3) . . ?
N1 C7 C8 119.5(3) . . ?
C19 C18 H18 121.4 . . ?
C17 C18 C19 117.2(3) . . ?
C17 C18 H18 121.4 . . ?
N4 C20 H20A 108.9 . . ?
N4 C20 H20B 108.9 . . ?
N4 C20 C21 113.3(3) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
N5 C24 H24A 109.4 . . ?
N5 C24 H24B 109.4 . . ?
N5 C24 C25 111.1(3) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C14 C15 H15 121.9 . . ?
C16 C15 C14 116.2(3) . . ?
C16 C15 H15 121.9 . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 H2 121.3 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C12 C11 H11 120.8 . . ?
C10 C11 C12 118.4(3) . . ?
C10 C11 H11 120.8 . . ?
C5 C4 H4 118.9 . . ?
C5 C4 C3 122.2(3) . . ?
C3 C4 H4 118.9 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C18 C17 H17 119.0 . . ?
C18 C17 C16 122.0(4) . . ?
C16 C17 H17 119.0 . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 C24 112.2(3) . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
O2 C22 H22A 109.0 . . ?
O2 C22 H22B 109.0 . . ?
O2 C22 C21 112.9(3) . . ?
H22A C22 H22B 107.8 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C22 C21 C20 113.8(3) . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
O3 C26 C25 108.1(3) . . ?
O3 C26 H26A 110.1 . . ?
O3 C26 H26B 110.1 . . ?
C25 C26 H26A 110.1 . . ?
C25 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 Cl1 2.6769(9) . ?
Tb1 Cl2 2.6107(8) . ?
Tb1 Cl3 2.6184(9) . ?
Tb1 O1 2.439(2) . ?
Tb1 N2 2.603(2) . ?
Tb1 N3 2.499(2) . ?
Tb1 N1 2.508(2) . ?
O1 H1A 0.8514 . ?
O1 H1B 0.8512 . ?
O2 C23 1.419(5) . ?
O2 C22 1.441(4) . ?
N5 C13 1.361(4) . ?
N5 C14 1.379(4) . ?
N5 C24 1.465(4) . ?
N2 C12 1.351(4) . ?
N2 C8 1.346(4) . ?
N3 C13 1.334(4) . ?
N3 C19 1.379(4) . ?
O3 C26 1.410(4) . ?
O3 C27 1.411(5) . ?
N4 C6 1.389(4) . ?
N4 C7 1.352(4) . ?
N4 C20 1.469(4) . ?
N1 C1 1.389(4) . ?
N1 C7 1.330(4) . ?
C12 C13 1.474(4) . ?
C12 C11 1.384(4) . ?
C1 C6 1.392(4) . ?
C1 C2 1.396(5) . ?
C19 C14 1.400(4) . ?
C19 C18 1.396(5) . ?
C14 C15 1.407(5) . ?
C6 C5 1.405(4) . ?
C8 C7 1.486(4) . ?
C8 C9 1.383(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.372(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.380(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.521(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.528(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C10 1.381(5) . ?
C4 H4 0.9300 . ?
C4 C3 1.403(5) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.387(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.405(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.499(5) . ?
C10 H10 0.9300 . ?
C16 H16 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.520(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 N2 C12 C13 -32.8(3) . . . . ?
Tb1 N2 C12 C11 148.8(2) . . . . ?
Tb1 N2 C8 C7 29.3(3) . . . . ?
Tb1 N2 C8 C9 -150.5(3) . . . . ?
Tb1 N3 C13 N5 -179.52(17) . . . . ?
Tb1 N3 C13 C12 6.5(3) . . . . ?
Tb1 N3 C19 C14 -179.78(19) . . . . ?
Tb1 N3 C19 C18 -0.9(5) . . . . ?
Tb1 N1 C1 C6 -176.1(2) . . . . ?
Tb1 N1 C1 C2 3.0(5) . . . . ?
Tb1 N1 C7 N4 176.48(19) . . . . ?
Tb1 N1 C7 C8 -5.1(4) . . . . ?
O2 C22 C21 C20 -53.9(4) . . . . ?
N5 C14 C15 C16 177.7(3) . . . . ?
N5 C24 C25 C26 -172.9(3) . . . . ?
N2 C12 C13 N5 -154.8(3) . . . . ?
N2 C12 C13 N3 18.2(4) . . . . ?
N2 C12 C11 C10 2.6(5) . . . . ?
N2 C8 C7 N4 161.9(3) . . . . ?
N2 C8 C7 N1 -16.3(4) . . . . ?
N2 C8 C9 C10 1.9(5) . . . . ?
N3 C19 C14 N5 -0.2(3) . . . . ?
N3 C19 C14 C15 177.1(3) . . . . ?
N3 C19 C18 C17 -177.4(3) . . . . ?
N4 C6 C5 C4 179.0(3) . . . . ?
N4 C20 C21 C22 -81.2(4) . . . . ?
N1 C1 C6 N4 -0.4(3) . . . . ?
N1 C1 C6 C5 179.5(3) . . . . ?
N1 C1 C2 C3 -178.9(3) . . . . ?
C12 N2 C8 C7 -179.0(2) . . . . ?
C12 N2 C8 C9 1.2(4) . . . . ?
C12 C11 C10 C9 0.6(6) . . . . ?
C13 N5 C14 C19 0.8(3) . . . . ?
C13 N5 C14 C15 -176.2(3) . . . . ?
C13 N5 C24 C25 -86.4(4) . . . . ?
C13 N3 C19 C14 -0.5(3) . . . . ?
C13 N3 C19 C18 178.4(3) . . . . ?
C13 C12 C11 C10 -175.5(3) . . . . ?
C1 N1 C7 N4 -0.9(3) . . . . ?
C1 N1 C7 C8 177.5(3) . . . . ?
C1 C6 C5 C4 -0.8(5) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C19 N3 C13 N5 1.0(3) . . . . ?
C19 N3 C13 C12 -173.0(2) . . . . ?
C19 C14 C15 C16 1.1(5) . . . . ?
C19 C18 C17 C16 0.0(5) . . . . ?
C14 N5 C13 N3 -1.2(3) . . . . ?
C14 N5 C13 C12 172.3(3) . . . . ?
C14 N5 C24 C25 88.7(4) . . . . ?
C14 C19 C18 C17 1.4(5) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C6 N4 C7 N1 0.7(3) . . . . ?
C6 N4 C7 C8 -177.6(3) . . . . ?
C6 N4 C20 C21 97.9(4) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
C6 C5 C4 C3 0.9(5) . . . . ?
C8 N2 C12 C13 174.9(2) . . . . ?
C8 N2 C12 C11 -3.5(4) . . . . ?
C8 C9 C10 C11 -2.7(6) . . . . ?
C5 C4 C3 C2 -0.5(5) . . . . ?
C7 N4 C6 C1 -0.2(3) . . . . ?
C7 N4 C6 C5 180.0(3) . . . . ?
C7 N4 C20 C21 -79.8(4) . . . . ?
C7 N1 C1 C6 0.7(3) . . . . ?
C7 N1 C1 C2 179.8(3) . . . . ?
C7 C8 C9 C10 -177.9(3) . . . . ?
C18 C19 C14 N5 -179.3(3) . . . . ?
C18 C19 C14 C15 -2.0(5) . . . . ?
C18 C17 C16 C15 -0.8(6) . . . . ?
C20 N4 C6 C1 -178.4(3) . . . . ?
C20 N4 C6 C5 1.8(5) . . . . ?
C20 N4 C7 N1 178.7(3) . . . . ?
C20 N4 C7 C8 0.4(5) . . . . ?
C24 N5 C13 N3 174.5(3) . . . . ?
C24 N5 C13 C12 -12.0(5) . . . . ?
C24 N5 C14 C19 -175.3(3) . . . . ?
C24 N5 C14 C15 7.8(5) . . . . ?
C24 C25 C26 O3 -57.6(4) . . . . ?
C2 C1 C6 N4 -179.6(3) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
C23 O2 C22 C21 -58.4(4) . . . . ?
C11 C12 C13 N5 23.5(5) . . . . ?
C11 C12 C13 N3 -163.5(3) . . . . ?
C9 C8 C7 N4 -18.4(5) . . . . ?
C9 C8 C7 N1 163.5(3) . . . . ?
C27 O3 C26 C25 167.6(4) . . . . ?
