#------------------------------------------------------------------------------
#$Date: 2019-03-05 09:52:05 +0100 (mar 05 de mar de 2019) $
#$Revision: 213973 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/06/7010685.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_7010685
loop_
_publ_author_name
'Motson, Graham R.'
'Mamula, Olimpia'
'Jeffery, John C.'
'McCleverty, Jon A.'
'Ward, Michael D.'
'von Zelewsky, Alex'
_publ_section_title
;
 A C3-symmetric chiral hexadentate podand ligand based on a
 tris(pyrazolyl)borate core
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1389
_journal_paper_doi               10.1039/b102295b
_journal_year                    2001
_chemical_formula_sum            'C48 H55 B Cl6 N11 O6 Tb'
_chemical_formula_weight         1264.46
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6126(17)
_cell_length_b                   17.623(2)
_cell_length_c                   24.975(4)
_cell_measurement_temperature    173(2)
_cell_volume                     5551.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART Area Detector'
_diffrn_measurement_method
'ω rotation with narrow frames (0.3 degrees)'
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            58949
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.619
_exptl_absorpt_correction_T_max  0.7378
_exptl_absorpt_correction_T_min  0.4192
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.088
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         12704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0587P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                11464
_reflns_number_total             12704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102295b.txt
_cod_data_source_block           sad
_cod_original_cell_volume        5551.3(13)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7010685
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.611529(15) 0.584318(11) 0.772297(7) 0.02511(5) Uani 1 1 d . . .
B1 B 0.4829(4) 0.5832(3) 0.63667(19) 0.0351(10) Uani 1 1 d . . .
H1 H 0.447(3) 0.591(3) 0.5965(17) 0.028(11) Uiso 1 1 d . . .
N11 N 0.4464(3) 0.5149(2) 0.67065(15) 0.0334(8) Uani 1 1 d . . .
N12 N 0.4787(3) 0.5081(2) 0.72176(15) 0.0288(7) Uani 1 1 d . . .
C13 C 0.4293(4) 0.4478(3) 0.74274(18) 0.0305(10) Uani 1 1 d . . .
C14 C 0.3622(3) 0.4162(3) 0.70575(18) 0.0340(9) Uani 1 1 d . . .
H14 H 0.3164 0.3740 0.7107 0.041 Uiso 1 1 calc R . .
C15 C 0.3751(4) 0.4586(3) 0.65987(19) 0.0361(10) Uani 1 1 d . . .
H15 H 0.3406 0.4501 0.6266 0.043 Uiso 1 1 calc R . .
N21 N 0.5034(3) 0.48269(19) 0.82776(15) 0.0267(8) Uani 1 1 d . . .
C22 C 0.4444(3) 0.4314(2) 0.80000(18) 0.0280(10) Uani 1 1 d . . .
C23 C 0.4009(4) 0.3677(2) 0.82451(19) 0.0320(9) Uani 1 1 d . . .
H23 H 0.3621 0.3318 0.8040 0.038 Uiso 1 1 calc R . .
C24 C 0.4145(3) 0.3569(2) 0.87878(19) 0.0344(10) Uani 1 1 d . . .
C25 C 0.4722(3) 0.4092(3) 0.90787(17) 0.0313(9) Uani 1 1 d . . .
C26 C 0.5166(3) 0.4713(2) 0.88050(17) 0.0299(9) Uani 1 1 d . . .
H26 H 0.5578 0.5068 0.9002 0.036 Uiso 1 1 calc R . .
C31 C 0.3692(4) 0.2885(3) 0.9089(2) 0.0487(13) Uani 1 1 d . . .
H31A H 0.3968 0.2410 0.8929 0.058 Uiso 1 1 calc R . .
H31B H 0.2910 0.2881 0.9056 0.058 Uiso 1 1 calc R . .
C32 C 0.4005(5) 0.2923(3) 0.9685(2) 0.0539(13) Uani 1 1 d . . .
H32 H 0.3773 0.2480 0.9905 0.065 Uiso 1 1 calc R . .
C33 C 0.5197(4) 0.3119(3) 0.9725(2) 0.0490(13) Uani 1 1 d . . .
H33A H 0.5524 0.2992 1.0074 0.059 Uiso 1 1 calc R . .
H33B H 0.5630 0.2929 0.9422 0.059 Uiso 1 1 calc R . .
C34 C 0.4848(4) 0.3955(3) 0.9670(2) 0.0388(11) Uani 1 1 d . . .
H34 H 0.5276 0.4338 0.9872 0.047 Uiso 1 1 calc R . .
C35 C 0.3755(4) 0.3713(3) 0.9929(2) 0.0495(13) Uani 1 1 d . . .
C36 C 0.2760(4) 0.4113(4) 0.9766(2) 0.0631(16) Uani 1 1 d . . .
H36A H 0.2156 0.3894 0.9958 0.095 Uiso 1 1 calc R . .
H36B H 0.2654 0.4054 0.9380 0.095 Uiso 1 1 calc R . .
H36C H 0.2819 0.4654 0.9853 0.095 Uiso 1 1 calc R . .
C37 C 0.3846(6) 0.3713(4) 1.0542(2) 0.0651(15) Uani 1 1 d . . .
H37A H 0.3760 0.4232 1.0676 0.098 Uiso 1 1 calc R . .
H37B H 0.4543 0.3519 1.0647 0.098 Uiso 1 1 calc R . .
H37C H 0.3291 0.3389 1.0694 0.098 Uiso 1 1 calc R . .
N41 N 0.4512(3) 0.6554(2) 0.66734(14) 0.0319(8) Uani 1 1 d . . .
N42 N 0.4835(3) 0.6643(2) 0.71899(15) 0.0322(8) Uani 1 1 d . . .
C43 C 0.4256(3) 0.7212(2) 0.73987(17) 0.0259(10) Uani 1 1 d . . .
C44 C 0.3587(3) 0.7521(3) 0.69902(18) 0.0337(10) Uani 1 1 d . . .
H44 H 0.3122 0.7944 0.7017 0.040 Uiso 1 1 calc R . .
C45 C 0.3758(4) 0.7085(3) 0.65644(18) 0.0366(10) Uani 1 1 d . . .
H45 H 0.3404 0.7137 0.6231 0.044 Uiso 1 1 calc R . .
N51 N 0.4727(3) 0.6758(2) 0.82630(15) 0.0289(8) Uani 1 1 d . . .
C52 C 0.4316(4) 0.7339(2) 0.79704(18) 0.0282(9) Uani 1 1 d . . .
C53 C 0.3889(4) 0.7986(2) 0.82037(17) 0.0320(8) Uani 1 1 d . . .
H53 H 0.3627 0.8388 0.7987 0.038 Uiso 1 1 calc R . .
C54 C 0.3850(4) 0.8035(2) 0.87594(18) 0.0339(9) Uani 1 1 d . . .
C55 C 0.4205(4) 0.7418(3) 0.90649(17) 0.0351(10) Uani 1 1 d . . .
C56 C 0.4656(4) 0.6807(2) 0.87977(18) 0.0333(10) Uani 1 1 d . . .
H56 H 0.4930 0.6400 0.9006 0.040 Uiso 1 1 calc R . .
C61 C 0.3426(5) 0.8731(3) 0.9058(2) 0.0503(13) Uani 1 1 d . . .
H61A H 0.3887 0.9174 0.8985 0.060 Uiso 1 1 calc R . .
H61B H 0.2703 0.8852 0.8930 0.060 Uiso 1 1 calc R . .
C62 C 0.3400(5) 0.8572(3) 0.9660(2) 0.0524(13) Uani 1 1 d . . .
H62 H 0.3093 0.8988 0.9883 0.063 Uiso 1 1 calc R . .
C63 C 0.2919(5) 0.7765(3) 0.9765(3) 0.0591(16) Uani 1 1 d . . .
H63A H 0.2658 0.7686 1.0135 0.071 Uiso 1 1 calc R . .
H63B H 0.2389 0.7601 0.9496 0.071 Uiso 1 1 calc R . .
C64 C 0.4060(4) 0.7463(3) 0.96619(18) 0.0441(11) Uani 1 1 d . . .
H64 H 0.4283 0.7008 0.9873 0.053 Uiso 1 1 calc R . .
C65 C 0.4482(5) 0.8256(3) 0.9862(2) 0.0482(13) Uani 1 1 d . . .
C66 C 0.5492(5) 0.8560(3) 0.9631(2) 0.0547(14) Uani 1 1 d . . .
H66A H 0.5495 0.8480 0.9243 0.082 Uiso 1 1 calc R . .
H66B H 0.6096 0.8294 0.9792 0.082 Uiso 1 1 calc R . .
H66C H 0.5546 0.9104 0.9708 0.082 Uiso 1 1 calc R . .
C67 C 0.4540(6) 0.8271(4) 1.0483(2) 0.0659(17) Uani 1 1 d . . .
H67A H 0.5175 0.7999 1.0602 0.099 Uiso 1 1 calc R . .
H67B H 0.3908 0.8027 1.0632 0.099 Uiso 1 1 calc R . .
H67C H 0.4574 0.8799 1.0606 0.099 Uiso 1 1 calc R . .
N71 N 0.6054(3) 0.5809(2) 0.63185(12) 0.0325(7) Uani 1 1 d . . .
N72 N 0.6656(2) 0.5845(2) 0.67696(13) 0.0273(6) Uani 1 1 d . . .
C73 C 0.7667(3) 0.5820(3) 0.66041(16) 0.0330(9) Uani 1 1 d . . .
C74 C 0.7709(4) 0.5774(3) 0.60426(18) 0.0396(10) Uani 1 1 d . . .
H74 H 0.8322 0.5748 0.5822 0.048 Uiso 1 1 calc R . .
C75 C 0.6675(4) 0.5775(3) 0.58844(17) 0.0388(10) Uani 1 1 d . . .
H75 H 0.6434 0.5755 0.5524 0.047 Uiso 1 1 calc R . .
N81 N 0.8165(3) 0.5952(2) 0.75172(14) 0.0312(8) Uani 1 1 d . . .
C82 C 0.8505(3) 0.5863(3) 0.70081(16) 0.0299(8) Uani 1 1 d . . .
C83 C 0.9581(3) 0.5832(3) 0.68762(18) 0.0370(9) Uani 1 1 d . . .
H83 H 0.9792 0.5754 0.6515 0.044 Uiso 1 1 calc R . .
C84 C 1.0342(3) 0.5914(2) 0.7274(2) 0.0356(9) Uani 1 1 d . . .
C85 C 0.9997(3) 0.6062(2) 0.7788(2) 0.0337(10) Uani 1 1 d . . .
C86 C 0.8908(4) 0.6057(2) 0.78985(17) 0.0321(8) Uani 1 1 d . . .
H86 H 0.8683 0.6132 0.8258 0.038 Uiso 1 1 calc R . .
C91 C 1.1524(3) 0.5850(3) 0.71740(19) 0.0432(11) Uani 1 1 d . . .
H91A H 1.1741 0.6221 0.6897 0.052 Uiso 1 1 calc R . .
H91B H 1.1694 0.5334 0.7041 0.052 Uiso 1 1 calc R . .
C92 C 1.2134(3) 0.6004(2) 0.7696(2) 0.0389(11) Uani 1 1 d . . .
H92 H 1.2924 0.5993 0.7663 0.047 Uiso 1 1 calc R . .
C93 C 1.1674(4) 0.6727(3) 0.7964(2) 0.0478(12) Uani 1 1 d . . .
H93A H 1.1394 0.7106 0.7709 0.057 Uiso 1 1 calc R . .
H93B H 1.2152 0.6965 0.8230 0.057 Uiso 1 1 calc R . .
C94 C 1.0812(3) 0.6202(3) 0.8213(2) 0.0379(10) Uani 1 1 d . . .
H94 H 1.0540 0.6346 0.8575 0.045 Uiso 1 1 calc R . .
C95 C 1.1669(4) 0.5550(3) 0.8192(2) 0.0371(10) Uani 1 1 d . . .
C96 C 1.1298(4) 0.4749(3) 0.8099(2) 0.0479(12) Uani 1 1 d . . .
H96A H 1.1912 0.4421 0.8034 0.072 Uiso 1 1 calc R . .
H96B H 1.0827 0.4736 0.7787 0.072 Uiso 1 1 calc R . .
H96C H 1.0914 0.4569 0.8415 0.072 Uiso 1 1 calc R . .
C97 C 1.2357(4) 0.5578(3) 0.8680(2) 0.0569(15) Uani 1 1 d . . .
H97A H 1.1977 0.5354 0.8983 0.085 Uiso 1 1 calc R . .
H97B H 1.2534 0.6107 0.8761 0.085 Uiso 1 1 calc R . .
H97C H 1.3009 0.5292 0.8614 0.085 Uiso 1 1 calc R . .
N1 N 0.7025(3) 0.7111(2) 0.83198(16) 0.0362(9) Uani 1 1 d . . .
O2 O 0.6740(2) 0.71914(16) 0.78361(12) 0.0346(7) Uani 1 1 d . . .
O3 O 0.6895(2) 0.64643(17) 0.85275(12) 0.0342(7) Uani 1 1 d . . .
O4 O 0.7423(3) 0.7635(2) 0.85701(17) 0.0579(10) Uani 1 1 d . . .
N5 N 0.7431(3) 0.4500(2) 0.79564(16) 0.0326(8) Uani 1 1 d . . .
O6 O 0.7299(2) 0.49934(17) 0.83087(13) 0.0314(7) Uani 1 1 d . . .
O7 O 0.6892(2) 0.45631(17) 0.75316(13) 0.0351(7) Uani 1 1 d . . .
O8 O 0.8073(3) 0.39694(18) 0.80116(17) 0.0503(10) Uani 1 1 d . . .
C100 C 0.6264(5) 0.5494(4) 0.4214(2) 0.0658(17) Uani 1 1 d . . .
H10A H 0.6521 0.4966 0.4174 0.079 Uiso 1 1 calc R . .
H10B H 0.6070 0.5683 0.3854 0.079 Uiso 1 1 calc R . .
Cl1 Cl 0.51264(12) 0.54958(12) 0.46247(7) 0.0736(5) Uani 1 1 d . . .
Cl2 Cl 0.72924(13) 0.60583(13) 0.44736(7) 0.0853(7) Uani 1 1 d . . .
C110 C 0.5121(5) 0.2102(4) 0.1862(3) 0.078(2) Uani 1 1 d . . .
H11A H 0.4619 0.2519 0.1941 0.094 Uiso 1 1 calc R . .
H11B H 0.4774 0.1617 0.1959 0.094 Uiso 1 1 calc R . .
Cl3 Cl 0.62778(13) 0.22181(8) 0.22456(8) 0.0731(4) Uani 1 1 d . . .
Cl4 Cl 0.5424(2) 0.21019(14) 0.11741(9) 0.1053(7) Uani 1 1 d . . .
C120 C 1.0424(10) 0.3630(7) 0.6471(4) 0.140(4) Uani 1 1 d . . .
H12A H 1.0406 0.3092 0.6356 0.168 Uiso 1 1 calc R A 1
H12B H 1.1025 0.3676 0.6724 0.168 Uiso 1 1 calc R A 1
Cl5 Cl 0.92837(19) 0.37804(13) 0.68405(12) 0.1069(7) Uani 1 1 d . B .
Cl6A Cl 1.0770(7) 0.4161(6) 0.5905(4) 0.128(3) Uani 0.50 1 d P B 1
Cl6B Cl 1.0089(9) 0.4031(6) 0.5827(4) 0.153(4) Uani 0.50 1 d P B 2
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'
O O 0.0106 0.0060 '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'
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
N72 Tb1 O3 131.78(11) . . ?
N72 Tb1 N12 72.47(11) . . ?
O3 Tb1 N12 155.71(11) . . ?
N72 Tb1 O7 73.16(11) . . ?
O3 Tb1 O7 113.28(10) . . ?
N12 Tb1 O7 71.39(11) . . ?
N72 Tb1 O2 91.16(11) . . ?
O3 Tb1 O2 51.06(10) . . ?
N12 Tb1 O2 140.88(11) . . ?
O7 Tb1 O2 138.44(10) . . ?
N72 Tb1 N42 70.62(12) . . ?
O3 Tb1 N42 115.66(11) . . ?
N12 Tb1 N42 66.62(10) . . ?
O7 Tb1 N42 130.73(11) . . ?
O2 Tb1 N42 74.50(11) . . ?
N72 Tb1 O6 112.83(11) . . ?
O3 Tb1 O6 64.39(10) . . ?
N12 Tb1 O6 111.39(11) . . ?
O7 Tb1 O6 49.99(10) . . ?
O2 Tb1 O6 107.69(10) . . ?
N42 Tb1 O6 175.63(12) . . ?
N72 Tb1 N81 62.84(11) . . ?
O3 Tb1 N81 74.87(11) . . ?
N12 Tb1 N81 126.75(11) . . ?
O7 Tb1 N81 69.23(11) . . ?
O2 Tb1 N81 69.37(11) . . ?
N42 Tb1 N81 118.89(12) . . ?
O6 Tb1 N81 65.46(11) . . ?
N72 Tb1 N21 130.31(11) . . ?
O3 Tb1 N21 94.51(11) . . ?
N12 Tb1 N21 63.46(11) . . ?
O7 Tb1 N21 72.04(10) . . ?
O2 Tb1 N21 137.88(10) . . ?
N42 Tb1 N21 108.95(12) . . ?
O6 Tb1 N21 66.84(10) . . ?
N81 Tb1 N21 130.96(11) . . ?
N72 Tb1 N51 130.50(12) . . ?
O3 Tb1 N51 66.16(10) . . ?
N12 Tb1 N51 97.89(12) . . ?
O7 Tb1 N51 151.03(10) . . ?
O2 Tb1 N51 65.74(10) . . ?
N42 Tb1 N51 61.41(11) . . ?
O6 Tb1 N51 115.73(11) . . ?
N81 Tb1 N51 132.80(11) . . ?
N21 Tb1 N51 79.08(10) . . ?
N72 Tb1 N1 112.42(12) . . ?
O3 Tb1 N1 25.44(11) . . ?
N12 Tb1 N1 159.29(11) . . ?
O7 Tb1 N1 129.24(10) . . ?
O2 Tb1 N1 25.62(10) . . ?
N42 Tb1 N1 95.37(11) . . ?
O6 Tb1 N1 85.82(11) . . ?
N81 Tb1 N1 70.11(11) . . ?
N21 Tb1 N1 116.97(12) . . ?
N51 Tb1 N1 63.19(11) . . ?
N72 Tb1 N5 92.07(12) . . ?
O3 Tb1 N5 88.35(10) . . ?
N12 Tb1 N5 92.62(11) . . ?
O7 Tb1 N5 25.16(10) . . ?
O2 Tb1 N5 123.98(10) . . ?
N42 Tb1 N5 155.88(12) . . ?
O6 Tb1 N5 24.96(10) . . ?
N81 Tb1 N5 63.00(11) . . ?
N21 Tb1 N5 69.07(10) . . ?
N51 Tb1 N5 137.36(11) . . ?
N1 Tb1 N5 106.99(11) . . ?
N41 B1 N11 107.1(3) . . ?
N41 B1 N71 108.6(4) . . ?
N11 B1 N71 108.7(4) . . ?
N12 N11 C15 108.8(4) . . ?
N12 N11 B1 120.1(4) . . ?
C15 N11 B1 130.9(4) . . ?
C13 N12 N11 107.5(4) . . ?
C13 N12 Tb1 122.9(3) . . ?
N11 N12 Tb1 129.5(3) . . ?
N12 C13 C14 110.2(4) . . ?
N12 C13 C22 118.4(4) . . ?
C14 C13 C22 130.9(4) . . ?
C13 C14 C15 105.5(4) . . ?
N11 C15 C14 108.0(4) . . ?
C26 N21 C22 117.9(4) . . ?
C26 N21 Tb1 123.5(3) . . ?
C22 N21 Tb1 117.7(3) . . ?
N21 C22 C23 121.8(4) . . ?
N21 C22 C13 115.8(4) . . ?
C23 C22 C13 122.3(4) . . ?
C24 C23 C22 119.6(4) . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 C31 123.0(4) . . ?
C25 C24 C31 117.6(4) . . ?
C24 C25 C26 118.3(4) . . ?
C24 C25 C34 117.7(4) . . ?
C26 C25 C34 124.0(4) . . ?
N21 C26 C25 122.9(4) . . ?
C24 C31 C32 110.1(4) . . ?
C31 C32 C33 108.8(5) . . ?
C31 C32 C35 111.6(4) . . ?
C33 C32 C35 88.4(4) . . ?
C34 C33 C32 86.0(4) . . ?
C25 C34 C33 105.7(4) . . ?
C25 C34 C35 110.7(4) . . ?
C33 C34 C35 87.4(4) . . ?
C36 C35 C37 109.5(5) . . ?
C36 C35 C32 119.0(5) . . ?
C37 C35 C32 112.2(4) . . ?
C36 C35 C34 119.5(4) . . ?
C37 C35 C34 110.1(5) . . ?
C32 C35 C34 84.5(4) . . ?
C45 N41 N42 108.7(4) . . ?
C45 N41 B1 130.6(4) . . ?
N42 N41 B1 119.2(4) . . ?
C43 N42 N41 106.8(4) . . ?
C43 N42 Tb1 124.0(3) . . ?
N41 N42 Tb1 128.9(3) . . ?
N42 C43 C44 109.1(4) . . ?
N42 C43 C52 118.0(4) . . ?
C44 C43 C52 132.4(4) . . ?
C45 C44 C43 104.7(4) . . ?
C44 C45 N41 110.5(4) . . ?
C56 N51 C52 117.4(4) . . ?
C56 N51 Tb1 124.9(3) . . ?
C52 N51 Tb1 115.0(3) . . ?
N51 C52 C53 122.7(4) . . ?
N51 C52 C43 115.6(4) . . ?
C53 C52 C43 121.4(4) . . ?
C52 C53 C54 118.9(4) . . ?
C53 C54 C55 118.9(4) . . ?
C53 C54 C61 123.1(4) . . ?
C55 C54 C61 117.9(4) . . ?
C56 C55 C54 118.1(4) . . ?
C56 C55 C64 124.5(4) . . ?
C54 C55 C64 117.4(4) . . ?
N51 C56 C55 123.7(4) . . ?
C62 C61 C54 109.8(4) . . ?
C61 C62 C65 111.4(5) . . ?
C61 C62 C63 109.8(5) . . ?
C65 C62 C63 87.8(4) . . ?
C64 C63 C62 85.7(4) . . ?
C55 C64 C63 107.1(4) . . ?
C55 C64 C65 108.6(4) . . ?
C63 C64 C65 87.5(4) . . ?
C66 C65 C67 109.7(5) . . ?
C66 C65 C62 119.6(5) . . ?
C67 C65 C62 111.0(5) . . ?
C66 C65 C64 118.9(4) . . ?
C67 C65 C64 110.3(5) . . ?
C62 C65 C64 85.4(4) . . ?
C75 N71 N72 110.3(4) . . ?
C75 N71 B1 130.3(4) . . ?
N72 N71 B1 119.4(3) . . ?
C73 N72 N71 105.9(3) . . ?
C73 N72 Tb1 123.9(3) . . ?
N71 N72 Tb1 130.0(2) . . ?
N72 C73 C74 110.2(4) . . ?
N72 C73 C82 118.2(3) . . ?
C74 C73 C82 131.6(4) . . ?
C75 C74 C73 104.7(4) . . ?
N71 C75 C74 109.0(4) . . ?
C86 N81 C82 117.4(3) . . ?
C86 N81 Tb1 123.5(3) . . ?
C82 N81 Tb1 119.0(3) . . ?
N81 C82 C83 122.3(4) . . ?
N81 C82 C73 115.2(3) . . ?
C83 C82 C73 122.5(4) . . ?
C84 C83 C82 119.9(4) . . ?
C85 C84 C83 117.9(4) . . ?
C85 C84 C91 118.5(4) . . ?
C83 C84 C91 123.6(4) . . ?
C84 C85 C86 119.4(4) . . ?
C84 C85 C94 118.4(4) . . ?
C86 C85 C94 122.2(4) . . ?
N81 C86 C85 122.9(4) . . ?
C84 C91 C92 109.8(4) . . ?
C91 C92 C93 108.9(4) . . ?
C91 C92 C95 112.8(4) . . ?
C93 C92 C95 86.5(4) . . ?
C92 C93 C94 86.9(3) . . ?
C85 C94 C93 107.1(4) . . ?
C85 C94 C95 109.0(4) . . ?
C93 C94 C95 86.6(3) . . ?
C97 C95 C96 109.7(4) . . ?
C97 C95 C94 110.3(4) . . ?
C96 C95 C94 118.3(4) . . ?
C97 C95 C92 113.8(4) . . ?
C96 C95 C92 117.8(4) . . ?
C94 C95 C92 85.0(3) . . ?
O4 N1 O3 121.6(4) . . ?
O4 N1 O2 121.3(4) . . ?
O3 N1 O2 117.1(3) . . ?
O4 N1 Tb1 178.8(3) . . ?
O3 N1 Tb1 57.9(2) . . ?
O2 N1 Tb1 59.20(19) . . ?
N1 O2 Tb1 95.2(2) . . ?
N1 O3 Tb1 96.7(2) . . ?
O8 N5 O6 122.2(4) . . ?
O8 N5 O7 120.6(4) . . ?
O6 N5 O7 117.2(3) . . ?
O8 N5 Tb1 172.3(3) . . ?
O6 N5 Tb1 60.3(2) . . ?
O7 N5 Tb1 57.4(2) . . ?
N5 O6 Tb1 94.7(2) . . ?
N5 O7 Tb1 97.5(2) . . ?
Cl2 C100 Cl1 112.7(3) . . ?
Cl3 C110 Cl4 110.6(4) . . ?
Cl5 C120 Cl6A 123.8(7) . . ?
Cl5 C120 Cl6B 102.7(7) . . ?
Cl6A C120 Cl6B 29.6(4) . . ?
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 N72 2.477(3) . ?
Tb1 O3 2.491(3) . ?
Tb1 N12 2.491(3) . ?
Tb1 O7 2.506(3) . ?
Tb1 O2 2.519(3) . ?
Tb1 N42 2.523(4) . ?
Tb1 O6 2.571(3) . ?
Tb1 N81 2.642(3) . ?
Tb1 N21 2.643(4) . ?
Tb1 N51 2.735(4) . ?
Tb1 N1 2.921(4) . ?
Tb1 N5 2.950(4) . ?
B1 N41 1.539(7) . ?
B1 N11 1.543(7) . ?
B1 N71 1.551(6) . ?
N11 N12 1.346(5) . ?
N11 C15 1.366(6) . ?
N12 C13 1.339(6) . ?
C13 C14 1.371(6) . ?
C13 C22 1.471(6) . ?
C14 C15 1.378(7) . ?
N21 C26 1.343(6) . ?
N21 C22 1.361(5) . ?
C22 C23 1.392(6) . ?
C23 C24 1.379(6) . ?
C24 C25 1.381(6) . ?
C24 C31 1.532(6) . ?
C25 C26 1.407(6) . ?
C25 C34 1.504(6) . ?
C31 C32 1.540(7) . ?
C32 C33 1.546(8) . ?
C32 C35 1.553(8) . ?
C33 C34 1.545(7) . ?
C34 C35 1.582(7) . ?
C35 C36 1.496(8) . ?
C35 C37 1.534(7) . ?
N41 C45 1.361(6) . ?
N41 N42 1.362(5) . ?
N42 C43 1.345(6) . ?
C43 C44 1.432(6) . ?
C43 C52 1.448(6) . ?
C44 C45 1.329(7) . ?
N51 C56 1.341(6) . ?
N51 C52 1.362(6) . ?
C52 C53 1.389(6) . ?
C53 C54 1.392(6) . ?
C54 C55 1.401(6) . ?
C54 C61 1.531(6) . ?
C55 C56 1.390(6) . ?
C55 C64 1.504(6) . ?
C61 C62 1.531(8) . ?
C62 C65 1.557(8) . ?
C62 C63 1.568(8) . ?
C63 C64 1.556(8) . ?
C64 C65 1.577(7) . ?
C65 C66 1.497(8) . ?
C65 C67 1.553(8) . ?
N71 C75 1.339(5) . ?
N71 N72 1.360(5) . ?
N72 C73 1.341(5) . ?
C73 C74 1.406(6) . ?
C73 C82 1.463(6) . ?
C74 C75 1.363(7) . ?
N81 C86 1.349(6) . ?
N81 C82 1.351(5) . ?
C82 C83 1.397(6) . ?
C83 C84 1.389(7) . ?
C84 C85 1.379(7) . ?
C84 C91 1.517(6) . ?
C85 C86 1.402(6) . ?
C85 C94 1.498(7) . ?
C91 C92 1.539(7) . ?
C92 C93 1.552(6) . ?
C92 C95 1.586(7) . ?
C93 C94 1.557(7) . ?
C94 C95 1.578(6) . ?
C95 C97 1.496(7) . ?
C95 C96 1.505(7) . ?
N1 O4 1.222(5) . ?
N1 O3 1.263(5) . ?
N1 O2 1.268(5) . ?
N5 O8 1.244(5) . ?
N5 O6 1.249(5) . ?
N5 O7 1.265(5) . ?
C100 Cl2 1.758(6) . ?
C100 Cl1 1.764(6) . ?
C110 Cl3 1.758(7) . ?
C110 Cl4 1.760(9) . ?
C120 Cl5 1.730(11) . ?
C120 Cl6A 1.750(15) . ?
C120 Cl6B 1.807(15) . ?
