#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:43:17 +0200 (lun 05 de abr de 2021) $
#$Revision: 263742 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/66/7706680.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_7706680
loop_
_publ_author_name
'De, Avik'
'Bala, Sukhen'
'Saha, Sayan'
'Das, Krishna Sundar'
'Akhtar, Sohel'
'Adhikary, Amit'
'Ghosh, Arijit'
'Huang, Guo-Zhang'
'Chowdhuri, Srijita Paul'
'Das, Benu Brata'
'Tong, Ming-Liang'
'Mondal, Raju'
_publ_section_title
;
 Lanthanide clusters of phenanthroline containing a pyridine-pyrazole
 based ligand: magnetism and cell imaging.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3593
_journal_page_last               3609
_journal_paper_doi               10.1039/d0dt04122j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C70 H54 N31 O21 Tb3'
_chemical_formula_weight         2142.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-21 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.353(5)
_cell_length_b                   35.316(6)
_cell_length_c                   13.8018(19)
_cell_measurement_reflns_used    14435
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.216
_cell_measurement_theta_min      2.307
_cell_volume                     15770(4)
_computing_cell_refinement       'Bruker APEX-3'
_computing_data_collection       'Bruker APEX-3'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39099
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.307
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.756
_exptl_absorpt_correction_T_max  1.00000000
_exptl_absorpt_correction_T_min  0.45670241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.1765 before correction'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             8432
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         3.382
_refine_diff_density_min         -3.278
_refine_diff_density_rms         0.275
_refine_ls_abs_structure_details
;
 Flack x determined using 2461 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.144(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8142
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0680
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    0.824
_reflns_Friedel_fraction_max     0.791
_reflns_number_gt                6898
_reflns_number_total             8142
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04122j2.cif
_cod_data_source_block           Phen_Tb
_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 7706680--7706682.cif.
;
_cod_original_cell_volume        15769(4)
_cod_database_code               7706680
_shelx_shelxl_version_number     2016/6
_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   0.3407
_shelx_estimated_absorpt_t_max   0.7460
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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 0.500000 0.500000 0.59744(6) 0.0174(2) Uani 1 2 d S T P . .
Tb2 Tb 0.47313(2) 0.61578(2) 0.58854(4) 0.02059(19) Uani 1 1 d . . . . .
O1 O 0.5249(2) 0.5666(3) 0.6076(8) 0.023(2) Uani 1 1 d . . . . .
O2 O 0.4585(3) 0.5505(3) 0.5367(7) 0.024(2) Uani 1 1 d . . . . .
N1 N 0.6783(4) 0.4443(4) 0.6877(12) 0.043(4) Uani 1 1 d . . . . .
N2 N 0.6060(3) 0.4853(4) 0.6715(9) 0.024(3) Uani 1 1 d . . . . .
H2A H 0.603077 0.461406 0.687896 0.029 Uiso 1 1 calc R U . . .
N3 N 0.5738(3) 0.5092(3) 0.6520(8) 0.020(2) Uani 1 1 d . . . . .
N4 N 0.5804(3) 0.6084(3) 0.6025(11) 0.029(3) Uani 1 1 d . . . . .
N5 N 0.5483(3) 0.6352(3) 0.6037(11) 0.028(3) Uani 1 1 d . . . . .
N6 N 0.4902(4) 0.6868(3) 0.6289(9) 0.025(3) Uani 1 1 d . . . . .
N7 N 0.4126(3) 0.6647(4) 0.6099(8) 0.025(3) Uani 1 1 d . . . . .
N8 N 0.4015(4) 0.5996(4) 0.5230(10) 0.029(3) Uani 1 1 d . . . . .
N9 N 0.3951(4) 0.5664(4) 0.4701(10) 0.031(3) Uani 1 1 d . . . . .
N10 N 0.4575(4) 0.4843(4) 0.4446(9) 0.026(3) Uani 1 1 d . . . . .
N11 N 0.4525(4) 0.4576(4) 0.3786(9) 0.029(3) Uani 1 1 d . . . . .
H11A H 0.468082 0.437125 0.376502 0.034 Uiso 1 1 calc R U . . .
N12 N 0.4377(6) 0.4092(5) 0.2266(14) 0.065(6) Uani 1 1 d . . . . .
C1 C 0.7133(5) 0.4233(5) 0.6932(14) 0.040(4) Uani 1 1 d . . . . .
H1B H 0.711602 0.396524 0.698807 0.049 Uiso 1 1 calc R U . . .
C2 C 0.7528(5) 0.4415(6) 0.6907(16) 0.048(5) Uani 1 1 d . . . . .
H2B H 0.777125 0.426658 0.696964 0.057 Uiso 1 1 calc R U . . .
C3 C 0.7561(4) 0.4791(5) 0.6796(13) 0.034(4) Uani 1 1 d . . . . .
H3A H 0.782426 0.490927 0.678008 0.041 Uiso 1 1 calc R U . . .
C4 C 0.7199(4) 0.5006(5) 0.6704(13) 0.031(3) Uani 1 1 d . . . . .
H4A H 0.721113 0.527240 0.660812 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6822(4) 0.4819(5) 0.6756(13) 0.030(3) Uani 1 1 d . . . . .
C6 C 0.6432(4) 0.5033(5) 0.6623(12) 0.028(3) Uani 1 1 d . . . . .
C7 C 0.6352(4) 0.5400(5) 0.6364(11) 0.029(3) Uani 1 1 d . . . . .
H7A H 0.654651 0.559586 0.624166 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5918(4) 0.5425(4) 0.6318(11) 0.027(3) Uani 1 1 d . . . . .
C9 C 0.5644(4) 0.5750(4) 0.6127(11) 0.027(3) Uani 1 1 d . . . . .
C10 C 0.5607(5) 0.6693(4) 0.6164(12) 0.032(4) Uani 1 1 d . . . . .
H10A H 0.589248 0.675386 0.614661 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5302(4) 0.6982(5) 0.6334(10) 0.027(3) Uani 1 1 d . . . . .
C12 C 0.5414(6) 0.7353(5) 0.6633(12) 0.036(4) Uani 1 1 d . . . . .
H12A H 0.569697 0.741940 0.669605 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5114(6) 0.7612(5) 0.6828(12) 0.038(4) Uani 1 1 d . . . . .
H13A H 0.518529 0.786504 0.699004 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4696(5) 0.7498(5) 0.6787(13) 0.034(4) Uani 1 1 d . . . . .
C15 C 0.4365(6) 0.7765(5) 0.6967(15) 0.047(5) Uani 1 1 d . . . . .
H15A H 0.442466 0.801763 0.715869 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3964(6) 0.7648(6) 0.6857(15) 0.045(4) Uani 1 1 d . . . . .
H16A H 0.374624 0.782268 0.697657 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3865(5) 0.7278(5) 0.6573(13) 0.036(4) Uani 1 1 d . . . . .
C18 C 0.3455(5) 0.7146(5) 0.6416(13) 0.037(4) Uani 1 1 d . . . . .
H18A H 0.322759 0.730932 0.653128 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3387(5) 0.6781(5) 0.6099(11) 0.035(4) Uani 1 1 d . . . . .
H19A H 0.311419 0.669107 0.599547 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3729(4) 0.6544(4) 0.5930(12) 0.028(3) Uani 1 1 d . . . . .
C21 C 0.4186(5) 0.7009(4) 0.6399(10) 0.027(3) Uani 1 1 d . . . . .
C22 C 0.4613(5) 0.7131(4) 0.6506(11) 0.028(3) Uani 1 1 d . . . . .
C23 C 0.3678(5) 0.6176(5) 0.5466(11) 0.032(4) Uani 1 1 d . . . . .
H23A H 0.341186 0.607221 0.534131 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4271(4) 0.5443(4) 0.4786(11) 0.025(3) Uani 1 1 d . . . . .
C25 C 0.4285(4) 0.5104(4) 0.4213(11) 0.024(3) Uani 1 1 d . . . . .
C26 C 0.4046(4) 0.4985(4) 0.3404(13) 0.032(3) Uani 1 1 d . . . . .
H26A H 0.382067 0.511440 0.311080 0.039 Uiso 1 1 calc R U . . .
C27 C 0.4214(5) 0.4642(5) 0.3140(12) 0.035(4) Uani 1 1 d . . . . .
C28 C 0.4120(6) 0.4374(5) 0.2363(14) 0.042(4) Uani 1 1 d . . . . .
C29 C 0.3775(5) 0.4428(5) 0.1793(13) 0.036(4) Uani 1 1 d . . . . .
H29A H 0.360764 0.464695 0.186898 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3679(6) 0.4157(5) 0.1112(13) 0.044(5) Uani 1 1 d . . . . .
H30A H 0.343796 0.417785 0.072420 0.053 Uiso 1 1 calc R U . . .
C31 C 0.3953(7) 0.3848(5) 0.1011(15) 0.054(5) Uani 1 1 d . . . . .
H31A H 0.389708 0.365224 0.055763 0.064 Uiso 1 1 calc R U . . .
C32 C 0.4306(8) 0.3836(7) 0.1589(19) 0.069(8) Uani 1 1 d . . . . .
H32A H 0.450096 0.363815 0.149258 0.083 Uiso 1 1 calc R U . . .
O1S O 0.4932(3) 0.5290(4) 0.7614(8) 0.034(3) Uani 1 1 d . . . . .
O2S O 0.500000 0.500000 0.8975(11) 0.042(4) Uani 1 2 d S T P . .
N1S N 0.500000 0.500000 0.8082(15) 0.033(4) Uani 1 2 d S T P . .
O1SA O 0.4992(4) 0.6063(5) 0.4219(11) 0.056(4) Uani 1 1 d . . . . .
O2SA O 0.4672(4) 0.6577(4) 0.4442(9) 0.040(3) Uani 1 1 d . . . . .
O3SA O 0.4927(7) 0.6481(6) 0.3042(13) 0.093(7) Uani 1 1 d . . . . .
N1SA N 0.4858(5) 0.6370(5) 0.3844(11) 0.039(4) Uani 1 1 d . . . . .
O1SB O 0.4317(3) 0.5895(3) 0.7210(8) 0.034(3) Uani 1 1 d . . . . .
O2SB O 0.4859(4) 0.6202(4) 0.7648(9) 0.040(3) Uani 1 1 d . . . . .
O3SB O 0.4476(5) 0.5920(4) 0.8753(9) 0.057(4) Uani 1 1 d . . . . .
N1SB N 0.4553(5) 0.6002(5) 0.7897(10) 0.038(3) Uani 1 1 d . . . . .
O1SS O 0.5971(6) 0.7086(5) 0.4292(13) 0.076(5) Uani 1 1 d . . . . .
N1SS N 0.6480(9) 0.6661(9) 0.387(2) 0.119(12) Uani 1 1 d D . . . .
C1SS C 0.6095(12) 0.6774(10) 0.4091(18) 0.095(11) Uani 1 1 d . . . . .
H1SA H 0.589085 0.658039 0.409171 0.114 Uiso 1 1 calc R U . . .
C2SS C 0.6827(11) 0.6915(14) 0.376(3) 0.21(3) Uani 1 1 d D . . . .
H2SA H 0.707466 0.676851 0.359147 0.255 Uiso 1 1 calc R U . . .
H2SB H 0.676873 0.709648 0.323660 0.255 Uiso 1 1 calc R U . . .
H2SC H 0.687300 0.705139 0.436417 0.255 Uiso 1 1 calc R U . . .
C3SS C 0.6567(14) 0.6261(12) 0.374(3) 0.139(16) Uani 1 1 d . . . . .
H3SA H 0.667660 0.615827 0.435183 0.167 Uiso 1 1 calc R U . . .
H3SB H 0.677249 0.622808 0.322842 0.167 Uiso 1 1 calc R U . . .
H3SC H 0.631276 0.612745 0.357026 0.167 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
O2 Tb1 O2 138.8(5) . 2_665 ?
O2 Tb1 O1 59.7(3) . . ?
O2 Tb1 O1 123.0(3) 2_665 . ?
O2 Tb1 O1 123.0(3) . 2_665 ?
O2 Tb1 O1 59.7(3) 2_665 2_665 ?
O1 Tb1 O1 173.5(5) . 2_665 ?
O2 Tb1 O1S 132.5(4) . 2_665 ?
O2 Tb1 O1S 87.8(4) 2_665 2_665 ?
O1 Tb1 O1S 107.9(4) . 2_665 ?
O1 Tb1 O1S 65.8(4) 2_665 2_665 ?
O2 Tb1 O1S 87.8(4) . . ?
O2 Tb1 O1S 132.5(4) 2_665 . ?
O1 Tb1 O1S 65.8(4) . . ?
O1 Tb1 O1S 107.9(4) 2_665 . ?
O1S Tb1 O1S 49.7(6) 2_665 . ?
O2 Tb1 N3 122.7(4) . . ?
O2 Tb1 N3 70.7(4) 2_665 . ?
O1 Tb1 N3 63.6(3) . . ?
O1 Tb1 N3 114.2(3) 2_665 . ?
O1S Tb1 N3 72.4(4) 2_665 . ?
O1S Tb1 N3 76.1(4) . . ?
O2 Tb1 N3 70.7(4) . 2_665 ?
O2 Tb1 N3 122.7(4) 2_665 2_665 ?
O1 Tb1 N3 114.2(3) . 2_665 ?
O1 Tb1 N3 63.6(3) 2_665 2_665 ?
O1S Tb1 N3 76.1(4) 2_665 2_665 ?
O1S Tb1 N3 72.4(4) . 2_665 ?
N3 Tb1 N3 145.3(5) . 2_665 ?
O2 Tb1 N10 64.7(4) . . ?
O2 Tb1 N10 81.5(4) 2_665 . ?
O1 Tb1 N10 114.9(4) . . ?
O1 Tb1 N10 70.8(4) 2_665 . ?
O1S Tb1 N10 134.5(4) 2_665 . ?
O1S Tb1 N10 141.5(4) . . ?
N3 Tb1 N10 140.9(4) . . ?
N3 Tb1 N10 73.2(4) 2_665 . ?
O2 Tb1 N10 81.5(4) . 2_665 ?
O2 Tb1 N10 64.7(4) 2_665 2_665 ?
O1 Tb1 N10 70.8(4) . 2_665 ?
O1 Tb1 N10 114.9(4) 2_665 2_665 ?
O1S Tb1 N10 141.5(4) 2_665 2_665 ?
O1S Tb1 N10 134.5(4) . 2_665 ?
N3 Tb1 N10 73.2(4) . 2_665 ?
N3 Tb1 N10 140.9(4) 2_665 2_665 ?
N10 Tb1 N10 70.2(6) . 2_665 ?
O1 Tb2 O1SB 91.5(4) . . ?
O1 Tb2 O2 59.6(3) . . ?
O1SB Tb2 O2 75.9(4) . . ?
O1 Tb2 O1SA 76.7(4) . . ?
O1SB Tb2 O1SA 146.0(5) . . ?
O2 Tb2 O1SA 70.6(5) . . ?
O1 Tb2 O2SB 79.8(4) . . ?
O1SB Tb2 O2SB 51.8(4) . . ?
O2 Tb2 O2SB 112.2(4) . . ?
O1SA Tb2 O2SB 150.1(5) . . ?
O1 Tb2 O2SA 124.4(4) . . ?
O1SB Tb2 O2SA 141.3(4) . . ?
O2 Tb2 O2SA 108.1(4) . . ?
O1SA Tb2 O2SA 50.4(4) . . ?
O2SB Tb2 O2SA 139.6(4) . . ?
O1 Tb2 N5 61.4(3) . . ?
O1SB Tb2 N5 124.5(4) . . ?
O2 Tb2 N5 117.5(3) . . ?
O1SA Tb2 N5 77.7(5) . . ?
O2SB Tb2 N5 75.0(5) . . ?
O2SA Tb2 N5 88.8(4) . . ?
O1 Tb2 N8 120.3(4) . . ?
O1SB Tb2 N8 71.5(4) . . ?
O2 Tb2 N8 60.9(4) . . ?
O1SA Tb2 N8 87.1(5) . . ?
O2SB Tb2 N8 121.0(4) . . ?
O2SA Tb2 N8 77.3(5) . . ?
N5 Tb2 N8 163.9(5) . . ?
O1 Tb2 N6 121.0(3) . . ?
O1SB Tb2 N6 108.6(4) . . ?
O2 Tb2 N6 175.3(4) . . ?
O1SA Tb2 N6 104.8(5) . . ?
O2SB Tb2 N6 72.3(4) . . ?
O2SA Tb2 N6 67.5(4) . . ?
N5 Tb2 N6 61.6(4) . . ?
N8 Tb2 N6 118.6(4) . . ?
O1 Tb2 N7 166.5(4) . . ?
O1SB Tb2 N7 76.0(4) . . ?
O2 Tb2 N7 120.4(3) . . ?
O1SA Tb2 N7 116.5(4) . . ?
O2SB Tb2 N7 88.4(4) . . ?
O2SA Tb2 N7 69.0(4) . . ?
N5 Tb2 N7 121.9(4) . . ?
N8 Tb2 N7 60.7(4) . . ?
N6 Tb2 N7 60.3(4) . . ?
C9 O1 Tb2 121.0(9) . . ?
C9 O1 Tb1 122.1(9) . . ?
Tb2 O1 Tb1 116.5(3) . . ?
C24 O2 Tb1 121.7(9) . . ?
C24 O2 Tb2 118.8(9) . . ?
Tb1 O2 Tb2 119.4(4) . . ?
C5 N1 C1 118.1(14) . . ?
N3 N2 C6 111.5(12) . . ?
N3 N2 H2A 124.2 . . ?
C6 N2 H2A 124.2 . . ?
C8 N3 N2 104.5(10) . . ?
C8 N3 Tb1 117.5(8) . . ?
N2 N3 Tb1 134.4(9) . . ?
C9 N4 N5 108.3(10) . . ?
C10 N5 N4 113.8(11) . . ?
C10 N5 Tb2 124.3(10) . . ?
N4 N5 Tb2 121.8(8) . . ?
C22 N6 C11 116.6(13) . . ?
C22 N6 Tb2 123.9(10) . . ?
C11 N6 Tb2 119.5(9) . . ?
C20 N7 C21 116.4(12) . . ?
C20 N7 Tb2 120.6(9) . . ?
C21 N7 Tb2 123.0(9) . . ?
C23 N8 N9 114.5(13) . . ?
C23 N8 Tb2 124.3(11) . . ?
N9 N8 Tb2 120.5(8) . . ?
C24 N9 N8 109.6(12) . . ?
N11 N10 C25 103.8(12) . . ?
N11 N10 Tb1 141.4(9) . . ?
C25 N10 Tb1 114.7(9) . . ?
N10 N11 C27 114.6(13) . . ?
N10 N11 H11A 122.7 . . ?
C27 N11 H11A 122.7 . . ?
C28 N12 C32 119.0(17) . . ?
N1 C1 C2 119.8(16) . . ?
N1 C1 H1B 120.1 . . ?
C2 C1 H1B 120.1 . . ?
C3 C2 C1 121.2(16) . . ?
C3 C2 H2B 119.4 . . ?
C1 C2 H2B 119.4 . . ?
C2 C3 C4 118.8(16) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C5 C4 C3 118.1(16) . . ?
C5 C4 H4A 121.0 . . ?
C3 C4 H4A 121.0 . . ?
N1 C5 C4 123.9(14) . . ?
N1 C5 C6 116.0(13) . . ?
C4 C5 C6 120.0(14) . . ?
N2 C6 C7 107.3(12) . . ?
N2 C6 C5 120.2(14) . . ?
C7 C6 C5 132.4(13) . . ?
C6 C7 C8 105.0(13) . . ?
C6 C7 H7A 127.5 . . ?
C8 C7 H7A 127.5 . . ?
N3 C8 C7 111.7(14) . . ?
N3 C8 C9 117.2(11) . . ?
C7 C8 C9 131.0(14) . . ?
N4 C9 O1 126.1(13) . . ?
N4 C9 C8 119.1(12) . . ?
O1 C9 C8 114.8(13) . . ?
N5 C10 C11 118.5(13) . . ?
N5 C10 H10A 120.8 . . ?
C11 C10 H10A 120.8 . . ?
N6 C11 C12 122.0(14) . . ?
N6 C11 C10 115.9(14) . . ?
C12 C11 C10 121.8(14) . . ?
C13 C12 C11 119.8(16) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C12 C13 C14 118.9(16) . . ?
C12 C13 H13A 120.5 . . ?
C14 C13 H13A 120.5 . . ?
C22 C14 C13 117.7(15) . . ?
C22 C14 C15 121.1(16) . . ?
C13 C14 C15 121.1(16) . . ?
C16 C15 C14 119.0(17) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C15 C16 C17 121.9(17) . . ?
C15 C16 H16A 119.0 . . ?
C17 C16 H16A 119.0 . . ?
C16 C17 C18 124.2(16) . . ?
C16 C17 C21 120.1(15) . . ?
C18 C17 C21 115.7(15) . . ?
C19 C18 C17 120.3(15) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 118.9(15) . . ?
C18 C19 H19A 120.5 . . ?
C20 C19 H19A 120.5 . . ?
N7 C20 C19 123.7(14) . . ?
N7 C20 C23 115.2(12) . . ?
C19 C20 C23 120.9(13) . . ?
N7 C21 C17 124.9(14) . . ?
N7 C21 C22 116.6(13) . . ?
C17 C21 C22 118.5(14) . . ?
N6 C22 C14 124.9(14) . . ?
N6 C22 C21 115.6(13) . . ?
C14 C22 C21 119.4(14) . . ?
N8 C23 C20 116.6(14) . . ?
N8 C23 H23A 121.7 . . ?
C20 C23 H23A 121.7 . . ?
N9 C24 O2 124.9(14) . . ?
N9 C24 C25 118.3(13) . . ?
O2 C24 C25 116.8(12) . . ?
N10 C25 C26 111.3(13) . . ?
N10 C25 C24 117.3(13) . . ?
C26 C25 C24 131.4(13) . . ?
C27 C26 C25 104.6(12) . . ?
C27 C26 H26A 127.7 . . ?
C25 C26 H26A 127.7 . . ?
N11 C27 C26 105.6(14) . . ?
N11 C27 C28 121.4(15) . . ?
C26 C27 C28 133.0(14) . . ?
N12 C28 C29 124.3(17) . . ?
N12 C28 C27 115.9(15) . . ?
C29 C28 C27 119.7(15) . . ?
C30 C29 C28 118.4(16) . . ?
C30 C29 H29A 120.8 . . ?
C28 C29 H29A 120.8 . . ?
C29 C30 C31 117.6(15) . . ?
C29 C30 H30A 121.2 . . ?
C31 C30 H30A 121.2 . . ?
C32 C31 C30 118.7(17) . . ?
C32 C31 H31A 120.6 . . ?
C30 C31 H31A 120.6 . . ?
N12 C32 C31 122(2) . . ?
N12 C32 H32A 119.1 . . ?
C31 C32 H32A 119.1 . . ?
N1S O1S Tb1 96.8(11) . . ?
O1S N1S O1S 117(2) 2_665 . ?
O1S N1S O2S 121.7(10) 2_665 . ?
O1S N1S O2S 121.7(10) . . ?
N1SA O1SA Tb2 98.5(10) . . ?
N1SA O2SA Tb2 98.1(9) . . ?
O3SA N1SA O2SA 120.4(17) . . ?
O3SA N1SA O1SA 126.3(17) . . ?
O2SA N1SA O1SA 113.0(14) . . ?
N1SB O1SB Tb2 96.5(9) . . ?
N1SB O2SB Tb2 95.8(10) . . ?
O3SB N1SB O2SB 123.1(16) . . ?
O3SB N1SB O1SB 121.1(17) . . ?
O2SB N1SB O1SB 115.8(14) . . ?
C1SS N1SS C2SS 124(3) . . ?
C1SS N1SS C3SS 120(3) . . ?
C2SS N1SS C3SS 116(3) . . ?
O1SS C1SS N1SS 129(3) . . ?
O1SS C1SS H1SA 115.4 . . ?
N1SS C1SS H1SA 115.4 . . ?
N1SS C2SS H2SA 109.5 . . ?
N1SS C2SS H2SB 109.5 . . ?
H2SA C2SS H2SB 109.5 . . ?
N1SS C2SS H2SC 109.5 . . ?
H2SA C2SS H2SC 109.5 . . ?
H2SB C2SS H2SC 109.5 . . ?
N1SS C3SS H3SA 109.5 . . ?
N1SS C3SS H3SB 109.5 . . ?
H3SA C3SS H3SB 109.5 . . ?
N1SS C3SS H3SC 109.5 . . ?
H3SA C3SS H3SC 109.5 . . ?
H3SB C3SS H3SC 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 O2 2.384(9) . ?
Tb1 O2 2.384(9) 2_665 ?
Tb1 O1 2.491(10) . ?
Tb1 O1 2.491(10) 2_665 ?
Tb1 O1S 2.493(12) 2_665 ?
Tb1 O1S 2.493(12) . ?
Tb1 N3 2.525(10) . ?
Tb1 N3 2.525(10) 2_665 ?
Tb1 N10 2.579(12) . ?
Tb1 N10 2.579(12) 2_665 ?
Tb2 O1 2.427(9) . ?
Tb2 O1SB 2.451(11) . ?
Tb2 O2 2.459(10) . ?
Tb2 O1SA 2.472(15) . ?
Tb2 O2SB 2.473(13) . ?
Tb2 O2SA 2.491(12) . ?
Tb2 N5 2.536(11) . ?
Tb2 N8 2.553(13) . ?
Tb2 N6 2.629(12) . ?
Tb2 N7 2.630(11) . ?
O1 C9 1.313(16) . ?
O2 C24 1.313(16) . ?
N1 C5 1.34(2) . ?
N1 C1 1.36(2) . ?
N2 N3 1.365(16) . ?
N2 C6 1.366(18) . ?
N2 H2A 0.8800 . ?
N3 C8 1.342(19) . ?
N4 C9 1.297(19) . ?
N4 N5 1.403(15) . ?
N5 C10 1.282(19) . ?
N6 C22 1.350(19) . ?
N6 C11 1.357(19) . ?
N7 C20 1.354(17) . ?
N7 C21 1.357(19) . ?
N8 C23 1.303(19) . ?
N8 N9 1.398(19) . ?
N9 C24 1.302(18) . ?
N10 N11 1.322(17) . ?
N10 C25 1.353(18) . ?
N11 C27 1.366(18) . ?
N11 H11A 0.8800 . ?
N12 C28 1.30(2) . ?
N12 C32 1.32(3) . ?
C1 C2 1.43(3) . ?
C1 H1B 0.9500 . ?
C2 C3 1.34(3) . ?
C2 H2B 0.9500 . ?
C3 C4 1.40(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.39(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.48(2) . ?
C6 C7 1.37(2) . ?
C7 C8 1.406(19) . ?
C7 H7A 0.9500 . ?
C8 C9 1.48(2) . ?
C10 C11 1.44(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.42(2) . ?
C12 C13 1.36(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.41(2) . ?
C13 H13A 0.9500 . ?
C14 C22 1.38(2) . ?
C14 C15 1.45(2) . ?
C15 C16 1.37(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.40(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.42(2) . ?
C17 C21 1.43(2) . ?
C18 C19 1.38(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.407(19) . ?
C19 H19A 0.9500 . ?
C20 C23 1.46(2) . ?
C21 C22 1.45(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.44(2) . ?
C25 C26 1.42(2) . ?
C26 C27 1.38(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.46(2) . ?
C28 C29 1.38(2) . ?
C29 C30 1.38(2) . ?
C29 H29A 0.9500 . ?
C30 C31 1.41(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.39(3) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
O1S N1S 1.231(16) . ?
O2S N1S 1.23(2) . ?
O1SA N1SA 1.28(2) . ?
O2SA N1SA 1.257(19) . ?
O3SA N1SA 1.195(19) . ?
O1SB N1SB 1.275(19) . ?
O2SB N1SB 1.26(2) . ?
O3SB N1SB 1.241(18) . ?
O1SS C1SS 1.21(4) . ?
N1SS C1SS 1.34(4) . ?
N1SS C2SS 1.45(2) . ?
N1SS C3SS 1.45(4) . ?
C1SS H1SA 0.9500 . ?
C2SS H2SA 0.9800 . ?
C2SS H2SB 0.9800 . ?
C2SS H2SC 0.9800 . ?
C3SS H3SA 0.9800 . ?
C3SS H3SB 0.9800 . ?
C3SS H3SC 0.9800 . ?
