#------------------------------------------------------------------------------
#$Date: 2025-08-21 13:21:36 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/18/7011862.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_7011862
loop_
_publ_author_name
'Udai P. Singh'
'Shalu Tyagi'
'Chokhe Lal Sharma'
'Helmut Görner'
'Thomas Weyhermüller'
_publ_section_title
;
 Synthesis, molecular structure and emission properties of
 benzoato-bridged lanthanide complexes with hydrotris(pyrazolyl)borate
;
_journal_issue                   23
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4464
_journal_page_last               4470
_journal_paper_doi               10.1039/b205053f
_journal_year                    2002
_chemical_formula_structural     '[C72 H80 B8 N60 Tb4], 6 CH2Cl2'
_chemical_formula_sum            'C78 H92 B8 Cl12 N60 Tb4'
_chemical_formula_weight         3017.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.06(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.8429(4)
_cell_length_b                   25.3237(8)
_cell_length_c                   15.9930(8)
_cell_measurement_reflns_used    66556
_cell_measurement_temperature    100(2)
_cell_volume                     5812.4(6)
_computing_cell_refinement       'DENZO, Nonius Collect'
_computing_data_collection       'DENZO, Nonius Collect'
_computing_data_reduction        'DENZO, Nonius Collect'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       'ω, 382 images at 1 deg. and 180 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66556
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    2.750
_exptl_absorpt_correction_T_max  0.8391
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_type   'Gaussian, face indexed'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.004
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         22022
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_obs          0.0343
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0169P)²+4.0321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0733
_refine_ls_wR_factor_obs         0.0664
_reflns_number_observed          17192
_reflns_number_total             22112
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b205053f.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+4.0321P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+4.0321P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5812.4(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7011862
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Tb1 Tb 0.348954(7) 0.404568(4) 0.285231(7) 0.01210(3) Uani 1 d . .
Tb2 Tb 0.263285(7) 0.650757(4) 0.343659(7) 0.01244(3) Uani 1 d . .
N1 N 0.24764(13) 0.34235(8) 0.07050(13) 0.0160(4) Uani 1 d . .
B1 B 0.2680(2) 0.39475(11) 0.0340(2) 0.0177(5) Uani 1 d . .
H1 H 0.2460(2) 0.39250(11) -0.0344(2) 0.021 Uiso 1 calc R .
N2 N 0.27655(14) 0.33368(8) 0.16268(14) 0.0170(4) Uani 1 d . .
C3 C 0.2408(2) 0.28657(10) 0.1695(2) 0.0189(5) Uani 1 d . .
H3 H 0.2492(2) 0.27038(10) 0.2261(2) 0.023 Uiso 1 calc R .
C4 C 0.1901(2) 0.26472(10) 0.0829(2) 0.0214(5) Uani 1 d . .
H4 H 0.1585(2) 0.23177(10) 0.0688(2) 0.026 Uiso 1 calc R .
C5 C 0.1957(2) 0.30130(10) 0.0222(2) 0.0198(5) Uani 1 d . .
H5 H 0.1677(2) 0.29820(10) -0.0432(2) 0.024 Uiso 1 calc R .
N6 N 0.37322(14) 0.40633(8) 0.07956(14) 0.0166(4) Uani 1 d . .
N7 N 0.42160(14) 0.41258(8) 0.17285(14) 0.0165(4) Uani 1 d . .
C8 C 0.5085(2) 0.42553(10) 0.1866(2) 0.0206(5) Uani 1 d . .
H8 H 0.5580(2) 0.43193(10) 0.2454(2) 0.025 Uiso 1 calc R .
C9 C 0.5166(2) 0.42839(11) 0.1035(2) 0.0241(5) Uani 1 d . .
H9 H 0.5705(2) 0.43718(11) 0.0946(2) 0.029 Uiso 1 calc R .
C10 C 0.4295(2) 0.41569(10) 0.0372(2) 0.0214(5) Uani 1 d . .
H10 H 0.4119(2) 0.41384(10) -0.0274(2) 0.026 Uiso 1 calc R .
N11 N 0.21602(13) 0.43988(8) 0.05761(13) 0.0156(4) Uani 1 d . .
N12 N 0.23459(13) 0.45221(8) 0.14665(13) 0.0152(4) Uani 1 d . .
C13 C 0.1795(2) 0.49337(9) 0.1424(2) 0.0163(4) Uani 1 d . .
H13 H 0.1779(2) 0.51043(9) 0.1947(2) 0.020 Uiso 1 calc R .
C14 C 0.1249(2) 0.50768(10) 0.0512(2) 0.0201(5) Uani 1 d . .
H14 H 0.0799(2) 0.53515(10) 0.0293(2) 0.024 Uiso 1 calc R .
C15 C 0.1508(2) 0.47297(10) -0.0002(2) 0.0186(5) Uani 1 d . .
H15 H 0.1266(2) 0.47248(10) -0.0657(2) 0.022 Uiso 1 calc R .
B2 B 0.2669(2) 0.33492(11) 0.4342(2) 0.0191(5) Uani 1 d . .
H2 H 0.2452(2) 0.31514(11) 0.4757(2) 0.023 Uiso 1 calc R .
N21 N 0.32092(14) 0.38419(8) 0.48456(13) 0.0178(4) Uani 1 d . .
N22 N 0.35802(14) 0.41902(8) 0.44390(14) 0.0175(4) Uani 1 d . .
C23 C 0.4009(2) 0.45626(10) 0.5075(2) 0.0206(5) Uani 1 d . .
H23 H 0.4332(2) 0.48567(10) 0.4984(2) 0.025 Uiso 1 calc R .
C24 C 0.3915(2) 0.44602(11) 0.5888(2) 0.0251(6) Uani 1 d . .
H24 H 0.4149(2) 0.46633(11) 0.6439(2) 0.030 Uiso 1 calc R .
C25 C 0.3411(2) 0.40008(11) 0.5714(2) 0.0239(5) Uani 1 d . .
H25 H 0.3232(2) 0.38233(11) 0.6137(2) 0.029 Uiso 1 calc R .
N26 N 0.18185(14) 0.35183(8) 0.34639(14) 0.0170(4) Uani 1 d . .
N27 N 0.19076(14) 0.38082(8) 0.27833(13) 0.0157(4) Uani 1 d . .
C28 C 0.1040(2) 0.38603(10) 0.2119(2) 0.0186(5) Uani 1 d . .
H28 H 0.0886(2) 0.40436(10) 0.1555(2) 0.022 Uiso 1 calc R .
C29 C 0.0395(2) 0.36123(10) 0.2362(2) 0.0215(5) Uani 1 d . .
H29 H -0.0261(2) 0.35939(10) 0.2016(2) 0.026 Uiso 1 calc R .
C30 C 0.0921(2) 0.33985(10) 0.3219(2) 0.0216(5) Uani 1 d . .
H30 H 0.0686(2) 0.31992(10) 0.3577(2) 0.026 Uiso 1 calc R .
N31 N 0.33069(14) 0.29900(8) 0.40822(14) 0.0171(4) Uani 1 d . .
N32 N 0.38204(14) 0.31902(8) 0.36539(14) 0.0168(4) Uani 1 d . .
C33 C 0.4333(2) 0.27903(10) 0.3575(2) 0.0188(5) Uani 1 d . .
H33 H 0.4767(2) 0.28178(10) 0.3311(2) 0.023 Uiso 1 calc R .
C34 C 0.4141(2) 0.23267(10) 0.3934(2) 0.0213(5) Uani 1 d . .
H34 H 0.4401(2) 0.19863(10) 0.3953(2) 0.026 Uiso 1 calc R .
C35 C 0.3496(2) 0.24705(10) 0.4253(2) 0.0204(5) Uani 1 d . .
H35 H 0.3226(2) 0.22427(10) 0.4545(2) 0.024 Uiso 1 calc R .
B3 B 0.3589(2) 0.78349(11) 0.4010(2) 0.0174(5) Uani 1 d . .
H3A H 0.3865(2) 0.81955(11) 0.4186(2) 0.021 Uiso 1 calc R .
N41 N 0.26479(14) 0.78727(8) 0.31499(14) 0.0170(4) Uani 1 d . .
N42 N 0.21642(14) 0.74290(8) 0.27389(14) 0.0172(4) Uani 1 d . .
C43 C 0.1398(2) 0.75982(10) 0.2015(2) 0.0204(5) Uani 1 d . .
H43 H 0.0924(2) 0.73744(10) 0.1602(2) 0.025 Uiso 1 calc R .
C44 C 0.1396(2) 0.81453(10) 0.1954(2) 0.0229(5) Uani 1 d . .
H44 H 0.0937(2) 0.83620(10) 0.1506(2) 0.027 Uiso 1 calc R .
C45 C 0.2201(2) 0.83059(10) 0.2684(2) 0.0222(5) Uani 1 d . .
H45 H 0.2406(2) 0.86603(10) 0.2832(2) 0.027 Uiso 1 calc R .
N46 N 0.34345(14) 0.75916(8) 0.48188(14) 0.0159(4) Uani 1 d . .
N47 N 0.31294(14) 0.70836(8) 0.47956(14) 0.0167(4) Uani 1 d . .
C48 C 0.3079(2) 0.70056(10) 0.5602(2) 0.0182(5) Uani 1 d . .
H48 H 0.2891(2) 0.66840(10) 0.5779(2) 0.022 Uiso 1 calc R .
C49 C 0.3336(2) 0.74567(10) 0.6145(2) 0.0199(5) Uani 1 d . .
H49 H 0.3353(2) 0.75062(10) 0.6740(2) 0.024 Uiso 1 calc R .
C50 C 0.3563(2) 0.78169(10) 0.5627(2) 0.0187(5) Uani 1 d . .
H50 H 0.3774(2) 0.81673(10) 0.5810(2) 0.022 Uiso 1 calc R .
N51 N 0.42406(13) 0.74860(8) 0.37504(13) 0.0157(4) Uani 1 d . .
N52 N 0.40584(13) 0.69643(8) 0.35177(14) 0.0159(4) Uani 1 d . .
C53 C 0.4737(2) 0.68039(10) 0.3286(2) 0.0177(5) Uani 1 d . .
H53 H 0.4793(2) 0.64551(10) 0.3097(2) 0.021 Uiso 1 calc R .
C54 C 0.5349(2) 0.72149(10) 0.3359(2) 0.0202(5) Uani 1 d . .
H54 H 0.5885(2) 0.72031(10) 0.3236(2) 0.024 Uiso 1 calc R .
C55 C 0.5005(2) 0.76416(10) 0.3649(2) 0.0186(5) Uani 1 d . .
H55 H 0.5263(2) 0.79872(10) 0.3759(2) 0.022 Uiso 1 calc R .
B4 B 0.0191(2) 0.61285(11) 0.2195(2) 0.0163(5) Uani 1 d . .
H4A H -0.0479(2) 0.60282(11) 0.1850(2) 0.020 Uiso 1 calc R .
N61 N 0.02726(13) 0.65952(8) 0.28451(14) 0.0166(4) Uani 1 d . .
N62 N 0.11126(14) 0.67772(8) 0.34785(14) 0.0170(4) Uani 1 d . .
C63 C 0.0914(2) 0.71907(10) 0.3888(2) 0.0210(5) Uani 1 d . .
H63 H 0.1369(2) 0.73978(10) 0.4361(2) 0.025 Uiso 1 calc R .
C64 C -0.0039(2) 0.72772(11) 0.3534(2) 0.0253(6) Uani 1 d . .
H64 H -0.0357(2) 0.75421(11) 0.3711(2) 0.030 Uiso 1 calc R .
C65 C -0.0422(2) 0.68929(10) 0.2870(2) 0.0232(5) Uani 1 d . .
H65 H -0.1068(2) 0.68454(10) 0.2493(2) 0.028 Uiso 1 calc R .
N66 N 0.05953(13) 0.62848(8) 0.15014(13) 0.0159(4) Uani 1 d . .
N67 N 0.15279(13) 0.63812(8) 0.17973(13) 0.0158(4) Uani 1 d . .
C68 C 0.1655(2) 0.64960(9) 0.1050(2) 0.0190(5) Uani 1 d . .
H68 H 0.2242(2) 0.65754(9) 0.1052(2) 0.023 Uiso 1 calc R .
C69 C 0.0814(2) 0.64847(10) 0.0261(2) 0.0210(5) Uani 1 d . .
H69 H 0.0712(2) 0.65564(10) -0.0358(2) 0.025 Uiso 1 calc R .
C70 C 0.0164(2) 0.63461(10) 0.0582(2) 0.0200(5) Uani 1 d . .
H70 H -0.0484(2) 0.63012(10) 0.0213(2) 0.024 Uiso 1 calc R .
N71 N 0.07376(13) 0.56588(8) 0.27776(13) 0.0162(4) Uani 1 d . .
N72 N 0.16664(13) 0.56969(8) 0.33617(13) 0.0157(4) Uani 1 d . .
C73 C 0.1903(2) 0.52324(9) 0.3798(2) 0.0181(5) Uani 1 d . .
H73 H 0.2511(2) 0.51465(9) 0.4245(2) 0.022 Uiso 1 calc R .
C74 C 0.1140(2) 0.48898(10) 0.3508(2) 0.0209(5) Uani 1 d . .
H74 H 0.1123(2) 0.45393(10) 0.3712(2) 0.025 Uiso 1 calc R .
C75 C 0.0421(2) 0.51741(10) 0.2862(2) 0.0197(5) Uani 1 d . .
H75 H -0.0198(2) 0.50506(10) 0.2529(2) 0.024 Uiso 1 calc R .
N80 N 0.38186(15) 0.49781(8) 0.31574(14) 0.0197(4) Uani 1 d . .
N81 N 0.35863(13) 0.54184(8) 0.29888(13) 0.0158(4) Uani 1 d . .
N82 N 0.33614(14) 0.58622(8) 0.28065(14) 0.0179(4) Uani 1 d . .
N90 N 0.51615(14) 0.40337(8) 0.37731(14) 0.0199(4) Uani 1 d . .
N91 N 0.42305(14) 0.59796(8) 0.54841(14) 0.0159(4) Uani 1 d . .
N92 N 0.36067(15) 0.59791(8) 0.47478(15) 0.0223(5) Uani 1 d . .
C80 C 0.0580(5) 0.9180(3) -0.0103(4) 0.0480(13) Uiso 0.575(11) d PD 1
H80A H 0.0433(5) 0.9446(3) -0.0598(4) 0.058 Uiso 0.575(11) calc PR 1
H80B H 0.0925(5) 0.8887(3) -0.0227(4) 0.058 Uiso 0.575(11) calc PR 1
Cl1 Cl 0.1281(3) 0.94706(13) 0.0976(2) 0.0649(11) Uani 0.575(11) d PD 1
Cl2 Cl -0.0450(2) 0.89395(11) -0.0104(2) 0.0481(8) Uani 0.575(11) d PD 1
C80X C 0.0879(7) 0.9112(4) 0.0016(6) 0.0480(13) Uiso 0.425(11) d PD 2
H80C H 0.1003(7) 0.8734(4) -0.0045(6) 0.058 Uiso 0.425(11) calc PR 2
H80D H 0.0828(7) 0.9295(4) -0.0550(6) 0.058 Uiso 0.425(11) calc PR 2
Cl1X Cl 0.1822(9) 0.9374(2) 0.0957(3) 0.100(3) Uani 0.425(11) d PD 2
Cl2X Cl -0.0198(8) 0.9165(6) 0.0088(8) 0.148(4) Uani 0.425(11) d PD 2
C90 C 0.7813(3) 0.5650(2) 0.2759(3) 0.0586(11) Uani 1 d . .
H90A H 0.8492(3) 0.5719(2) 0.3029(3) 0.070 Uiso 1 calc R .
H90B H 0.7654(3) 0.5521(2) 0.3259(3) 0.070 Uiso 1 calc R .
Cl3 Cl 0.75418(7) 0.51559(3) 0.19078(6) 0.0454(2) Uani 1 d . .
Cl4 Cl 0.72106(6) 0.62450(3) 0.23153(5) 0.0374(2) Uani 1 d . .
C100 C 0.3606(2) 0.95119(12) 0.5858(2) 0.0346(7) Uani 1 d . .
H10A H 0.3680(2) 0.98899(12) 0.5746(2) 0.041 Uiso 1 calc R .
H10B H 0.3290(2) 0.94903(12) 0.6274(2) 0.041 Uiso 1 calc R .
Cl5 Cl 0.47176(5) 0.92155(3) 0.63997(5) 0.0326(2) Uani 1 d . .
Cl6 Cl 0.29047(5) 0.92029(3) 0.47975(5) 0.0317(2) Uani 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 0.0033 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'
B B 0.0013 0.0007 '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'
Tb Tb -0.1723 4.1537 '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'
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
N80 Tb1 N90 78.66(7) . . ?
N80 Tb1 N32 140.69(7) . . ?
N90 Tb1 N32 74.66(7) . . ?
N80 Tb1 N12 73.83(7) . . ?
N90 Tb1 N12 137.69(7) . . ?
N32 Tb1 N12 143.34(7) . . ?
N80 Tb1 N22 74.85(7) . . ?
N90 Tb1 N22 78.91(7) . . ?
N32 Tb1 N22 72.10(7) . . ?
N12 Tb1 N22 122.43(6) . . ?
N80 Tb1 N7 86.61(7) . . ?
N90 Tb1 N7 73.90(7) . . ?
N32 Tb1 N7 112.46(7) . . ?
N12 Tb1 N7 72.98(6) . . ?
N22 Tb1 N7 149.61(7) . . ?
N80 Tb1 N27 111.38(7) . . ?
N90 Tb1 N27 146.02(7) . . ?
N32 Tb1 N27 78.59(6) . . ?
N12 Tb1 N27 75.16(6) . . ?
N22 Tb1 N27 73.16(6) . . ?
N7 Tb1 N27 136.91(6) . . ?
N80 Tb1 N2 146.20(7) . . ?
N90 Tb1 N2 118.62(7) . . ?
N32 Tb1 N2 72.96(7) . . ?
N12 Tb1 N2 74.73(6) . . ?
N22 Tb1 N2 134.15(7) . . ?
N7 Tb1 N2 72.57(7) . . ?
N27 Tb1 N2 71.59(6) . . ?
N92 Tb2 N82 75.43(7) . . ?
N92 Tb2 N47 73.32(7) . . ?
N82 Tb2 N47 136.93(7) . . ?
N92 Tb2 N67 138.75(7) . . ?
N82 Tb2 N67 73.96(7) . . ?
N47 Tb2 N67 146.18(7) . . ?
N92 Tb2 N52 88.88(7) . . ?
N82 Tb2 N52 75.91(7) . . ?
N47 Tb2 N52 74.60(7) . . ?
N67 Tb2 N52 109.47(7) . . ?
N92 Tb2 N62 113.06(7) . . ?
N82 Tb2 N62 144.09(7) . . ?
N47 Tb2 N62 76.58(7) . . ?
N67 Tb2 N62 79.01(7) . . ?
N52 Tb2 N62 136.47(6) . . ?
N92 Tb2 N72 75.11(7) . . ?
N82 Tb2 N72 79.67(7) . . ?
N47 Tb2 N72 118.96(7) . . ?
N67 Tb2 N72 72.76(6) . . ?
N52 Tb2 N72 153.52(6) . . ?
N62 Tb2 N72 69.94(6) . . ?
N92 Tb2 N42 147.72(7) . . ?
N82 Tb2 N42 121.97(7) . . ?
N47 Tb2 N42 76.64(6) . . ?
N67 Tb2 N42 73.26(6) . . ?
N52 Tb2 N42 71.84(6) . . ?
N62 Tb2 N42 70.24(6) . . ?
N72 Tb2 N42 131.37(6) . . ?
C5 N1 N2 109.9(2) . . ?
C5 N1 B1 128.6(2) . . ?
N2 N1 B1 121.4(2) . . ?
N1 B1 N6 110.2(2) . . ?
N1 B1 N11 109.0(2) . . ?
N6 B1 N11 109.0(2) . . ?
C3 N2 N1 105.7(2) . . ?
C3 N2 Tb1 129.2(2) . . ?
N1 N2 Tb1 123.68(15) . . ?
N2 C3 C4 111.0(2) . . ?
C5 C4 C3 104.7(2) . . ?
N1 C5 C4 108.8(2) . . ?
C10 N6 N7 110.1(2) . . ?
C10 N6 B1 127.5(2) . . ?
N7 N6 B1 122.2(2) . . ?
C8 N7 N6 105.6(2) . . ?
C8 N7 Tb1 130.6(2) . . ?
N6 N7 Tb1 123.69(14) . . ?
N7 C8 C9 111.2(2) . . ?
C10 C9 C8 104.8(2) . . ?
N6 C10 C9 108.3(2) . . ?
C15 N11 N12 109.8(2) . . ?
C15 N11 B1 128.7(2) . . ?
N12 N11 B1 121.5(2) . . ?
C13 N12 N11 106.1(2) . . ?
C13 N12 Tb1 129.1(2) . . ?
N11 N12 Tb1 124.78(14) . . ?
N12 C13 C14 110.9(2) . . ?
C15 C14 C13 104.4(2) . . ?
N11 C15 C14 108.8(2) . . ?
N21 B2 N26 109.3(2) . . ?
N21 B2 N31 109.7(2) . . ?
N26 B2 N31 109.8(2) . . ?
C25 N21 N22 109.6(2) . . ?
C25 N21 B2 128.3(2) . . ?
N22 N21 B2 122.1(2) . . ?
C23 N22 N21 105.9(2) . . ?
C23 N22 Tb1 131.6(2) . . ?
N21 N22 Tb1 122.36(14) . . ?
N22 C23 C24 110.9(2) . . ?
C25 C24 C23 104.6(2) . . ?
N21 C25 C24 109.0(2) . . ?
C30 N26 N27 110.1(2) . . ?
C30 N26 B2 127.9(2) . . ?
N27 N26 B2 122.0(2) . . ?
C28 N27 N26 105.4(2) . . ?
C28 N27 Tb1 132.4(2) . . ?
N26 N27 Tb1 121.72(14) . . ?
N27 C28 C29 111.3(2) . . ?
C30 C29 C28 104.5(2) . . ?
N26 C30 C29 108.7(2) . . ?
C35 N31 N32 109.6(2) . . ?
C35 N31 B2 129.3(2) . . ?
N32 N31 B2 121.0(2) . . ?
C33 N32 N31 106.3(2) . . ?
C33 N32 Tb1 128.5(2) . . ?
N31 N32 Tb1 123.28(14) . . ?
N32 C33 C34 110.6(2) . . ?
C35 C34 C33 104.8(2) . . ?
N31 C35 C34 108.6(2) . . ?
N46 B3 N51 111.0(2) . . ?
N46 B3 N41 109.6(2) . . ?
N51 B3 N41 107.4(2) . . ?
C45 N41 N42 110.4(2) . . ?
C45 N41 B3 128.8(2) . . ?
N42 N41 B3 120.8(2) . . ?
C43 N42 N41 105.7(2) . . ?
C43 N42 Tb2 131.0(2) . . ?
N41 N42 Tb2 122.83(14) . . ?
N42 C43 C44 110.7(2) . . ?
C45 C44 C43 105.2(2) . . ?
N41 C45 C44 108.1(2) . . ?
C50 N46 N47 109.4(2) . . ?
C50 N46 B3 128.5(2) . . ?
N47 N46 B3 122.2(2) . . ?
C48 N47 N46 106.1(2) . . ?
C48 N47 Tb2 129.6(2) . . ?
N46 N47 Tb2 124.02(14) . . ?
N47 C48 C49 111.0(2) . . ?
C50 C49 C48 104.6(2) . . ?
N46 C50 C49 108.9(2) . . ?
C55 N51 N52 110.3(2) . . ?
C55 N51 B3 127.1(2) . . ?
N52 N51 B3 122.5(2) . . ?
C53 N52 N51 105.4(2) . . ?
C53 N52 Tb2 131.3(2) . . ?
N51 N52 Tb2 122.95(14) . . ?
N52 C53 C54 111.2(2) . . ?
C55 C54 C53 104.7(2) . . ?
N51 C55 C54 108.4(2) . . ?
N71 B4 N61 108.7(2) . . ?
N71 B4 N66 109.6(2) . . ?
N61 B4 N66 110.2(2) . . ?
C65 N61 N62 109.9(2) . . ?
C65 N61 B4 127.7(2) . . ?
N62 N61 B4 122.3(2) . . ?
C63 N62 N61 105.6(2) . . ?
C63 N62 Tb2 130.2(2) . . ?
N61 N62 Tb2 121.89(14) . . ?
N62 C63 C64 111.3(2) . . ?
C65 C64 C63 104.5(2) . . ?
N61 C65 C64 108.6(2) . . ?
C70 N66 N67 109.4(2) . . ?
C70 N66 B4 129.9(2) . . ?
N67 N66 B4 120.7(2) . . ?
C68 N67 N66 106.4(2) . . ?
C68 N67 Tb2 128.0(2) . . ?
N66 N67 Tb2 124.31(15) . . ?
N67 C68 C69 111.0(2) . . ?
C70 C69 C68 104.3(2) . . ?
N66 C70 C69 108.9(2) . . ?
C75 N71 N72 109.3(2) . . ?
C75 N71 B4 128.8(2) . . ?
N72 N71 B4 121.7(2) . . ?
C73 N72 N71 106.0(2) . . ?
C73 N72 Tb2 131.1(2) . . ?
N71 N72 Tb2 122.78(14) . . ?
N72 C73 C74 111.2(2) . . ?
C75 C74 C73 104.4(2) . . ?
N71 C75 C74 109.0(2) . . ?
N81 N80 Tb1 149.7(2) . . ?
N80 N81 N82 178.6(2) . . ?
N81 N82 Tb2 132.9(2) . . ?
N91 N90 Tb1 146.5(2) 3_666 . ?
N90 N91 N92 177.7(3) 3_666 . ?
N91 N92 Tb2 145.9(2) . . ?
Cl2 C80 Cl1 110.3(4) . . ?
Cl1X C80X Cl2X 114.5(6) . . ?
Cl3 C90 Cl4 112.5(2) . . ?
Cl5 C100 Cl6 111.9(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
Tb1 N80 2.423(2) . ?
Tb1 N90 2.425(2) . ?
Tb1 N32 2.458(2) . ?
Tb1 N12 2.500(2) . ?
Tb1 N22 2.507(2) . ?
Tb1 N7 2.520(2) . ?
Tb1 N27 2.534(2) . ?
Tb1 N2 2.545(2) . ?
Tb2 N92 2.414(2) . ?
Tb2 N82 2.450(2) . ?
Tb2 N47 2.454(2) . ?
Tb2 N67 2.480(2) . ?
Tb2 N52 2.492(2) . ?
Tb2 N62 2.531(2) . ?
Tb2 N72 2.533(2) . ?
Tb2 N42 2.557(2) . ?
N1 C5 1.347(3) . ?
N1 N2 1.364(3) . ?
N1 B1 1.538(3) . ?
B1 N6 1.538(3) . ?
B1 N11 1.546(3) . ?
N2 C3 1.345(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.372(4) . ?
N6 C10 1.350(3) . ?
N6 N7 1.367(3) . ?
N7 C8 1.339(3) . ?
C8 C9 1.390(4) . ?
C9 C10 1.376(4) . ?
N11 C15 1.348(3) . ?
N11 N12 1.363(3) . ?
N12 C13 1.343(3) . ?
C13 C14 1.393(3) . ?
C14 C15 1.379(4) . ?
B2 N21 1.535(4) . ?
B2 N26 1.539(3) . ?
B2 N31 1.542(3) . ?
N21 C25 1.348(3) . ?
N21 N22 1.368(3) . ?
N22 C23 1.342(3) . ?
C23 C24 1.393(4) . ?
C24 C25 1.372(4) . ?
N26 C30 1.340(3) . ?
N26 N27 1.369(3) . ?
N27 C28 1.341(3) . ?
C28 C29 1.387(3) . ?
C29 C30 1.378(4) . ?
N31 C35 1.351(3) . ?
N31 N32 1.364(3) . ?
N32 C33 1.337(3) . ?
C33 C34 1.396(3) . ?
C34 C35 1.371(4) . ?
B3 N46 1.542(3) . ?
B3 N51 1.544(3) . ?
B3 N41 1.545(3) . ?
N41 C45 1.346(3) . ?
N41 N42 1.362(3) . ?
N42 C43 1.344(3) . ?
C43 C44 1.389(4) . ?
C44 C45 1.376(4) . ?
N46 C50 1.348(3) . ?
N46 N47 1.369(3) . ?
N47 C48 1.341(3) . ?
C48 C49 1.387(3) . ?
C49 C50 1.377(4) . ?
N51 C55 1.347(3) . ?
N51 N52 1.370(3) . ?
N52 C53 1.339(3) . ?
C53 C54 1.393(3) . ?
C54 C55 1.376(4) . ?
B4 N71 1.533(3) . ?
B4 N61 1.543(3) . ?
B4 N66 1.549(3) . ?
N61 C65 1.349(3) . ?
N61 N62 1.367(3) . ?
N62 C63 1.341(3) . ?
C63 C64 1.388(4) . ?
C64 C65 1.377(4) . ?
N66 C70 1.342(3) . ?
N66 N67 1.369(3) . ?
N67 C68 1.326(3) . ?
C68 C69 1.395(3) . ?
C69 C70 1.376(4) . ?
N71 C75 1.354(3) . ?
N71 N72 1.372(3) . ?
N72 C73 1.337(3) . ?
C73 C74 1.398(3) . ?
C74 C75 1.373(4) . ?
N80 N81 1.169(3) . ?
N81 N82 1.178(3) . ?
N90 N91 1.171(3) 3_666 ?
N91 N90 1.171(3) 3_666 ?
N91 N92 1.174(3) . ?
C80 Cl2 1.741(6) . ?
C80 Cl1 1.769(5) . ?
C80X Cl1X 1.742(6) . ?
C80X Cl2X 1.763(6) . ?
C90 Cl3 1.762(4) . ?
C90 Cl4 1.764(4) . ?
C100 Cl5 1.767(3) . ?
C100 Cl6 1.768(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168347519
