#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:19:21 +0100 (jue 24 de mar de 2016) $
#$Revision: 179685 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000771.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_7000771
loop_
_publ_author_name
'Pan, Mei'
'Zheng, Xiang-Li'
'Liu, Yu'
'Liu, Wei-Sheng'
'Su, Cheng-Yong'
_publ_section_title
;
 Structural and photoluminescent studies of lanthanide complexes with
 tripodal triRNTB (N-substituted tris(benzimidazol-2-ylmethyl)amine):
 ligand substituent, anionic and secondary ligand effects
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2157
_journal_page_last               2169
_journal_paper_doi               10.1039/b818322h
_journal_year                    2009
_chemical_formula_sum            'C90 H78 Cl3 N14 O12 Tb'
_chemical_formula_weight         1812.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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            16
_cell_length_a                   47.992(10)
_cell_length_b                   57.798(12)
_cell_length_c                   12.112(2)
_cell_measurement_temperature    293(2)
_cell_volume                     33597(11)
_computing_cell_refinement       BIOTEX
_computing_data_collection       BIOTEX
_computing_data_reduction        BIOTEX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Rigaku IP'
_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  0.1228
_diffrn_reflns_av_sigmaI/netI    0.1375
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18802
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.8885
_exptl_absorpt_correction_T_min  0.7517
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             14848
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.465(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         10602
_refine_ls_number_restraints     826
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0830P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.1926
_reflns_number_gt                8576
_reflns_number_total             10602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818322h.txt
_cod_data_source_block           18
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_cell_volume        33597(12)
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7000771
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.933337(8) 0.144441(7) 0.39228(5) 0.05852(9) Uani 1 1 d . . .
N1 N 0.93567(13) 0.14627(12) 0.6108(7) 0.065(2) Uani 1 1 d . . .
N2 N 0.91494(14) 0.08423(12) 0.6270(6) 0.067(2) Uani 1 1 d . . .
N3 N 0.91279(13) 0.11065(12) 0.4909(5) 0.0563(19) Uani 1 1 d . . .
N4 N 0.88972(17) 0.19669(15) 0.6136(6) 0.085(3) Uani 1 1 d . . .
N5 N 0.91464(15) 0.17970(13) 0.4802(5) 0.063(2) Uani 1 1 d . . .
N6 N 1.01181(13) 0.15716(14) 0.5995(5) 0.066(2) Uani 1 1 d . . .
N7 N 0.98023(15) 0.14362(13) 0.4776(6) 0.070(2) Uani 1 1 d . . .
N8 N 0.92686(14) 0.14485(13) 0.1742(5) 0.058(2) Uani 1 1 d . . .
N9 N 0.88435(14) 0.14603(13) 0.3207(5) 0.063(2) Uani 1 1 d . . .
N10 N 0.85367(15) 0.16254(17) 0.2070(6) 0.083(3) Uani 1 1 d . . .
N11 N 0.96088(14) 0.17303(14) 0.2893(5) 0.067(2) Uani 1 1 d . . .
N12 N 0.98965(13) 0.18121(15) 0.1543(6) 0.080(2) Uani 1 1 d . . .
N13 N 0.94924(15) 0.10949(14) 0.2895(6) 0.073(2) Uani 1 1 d . . .
N14 N 0.94291(16) 0.08104(16) 0.1662(7) 0.089(3) Uani 1 1 d . . .
C1 C 0.90436(18) 0.16161(19) 0.1550(7) 0.086(3) Uani 1 1 d . . .
H1A H 0.9111 0.1772 0.1693 0.103 Uiso 1 1 calc R . .
H1B H 0.8983 0.1608 0.0787 0.103 Uiso 1 1 calc R . .
C2 C 0.88092(17) 0.15630(18) 0.2286(7) 0.067(3) Uani 1 1 d . . .
C3 C 0.85791(16) 0.14516(19) 0.3720(6) 0.075(3) Uani 1 1 d . . .
C4 C 0.84789(18) 0.13654(19) 0.4687(8) 0.075(3) Uani 1 1 d . . .
H4 H 0.8601 0.1296 0.5185 0.089 Uiso 1 1 calc R . .
C5 C 0.8209(2) 0.1378(3) 0.4930(13) 0.118(5) Uani 1 1 d . . .
H5 H 0.8144 0.1326 0.5610 0.142 Uiso 1 1 calc R . .
C6 C 0.8025(2) 0.1469(2) 0.4167(8) 0.096(4) Uani 1 1 d . . .
H6 H 0.7836 0.1471 0.4342 0.115 Uiso 1 1 calc R . .
C7 C 0.8105(2) 0.1555(3) 0.3186(9) 0.105(5) Uani 1 1 d . . .
H7 H 0.7978 0.1611 0.2672 0.126 Uiso 1 1 calc R . .
C8 C 0.8383(2) 0.1554(2) 0.2997(9) 0.092(4) Uani 1 1 d . . .
C16 C 0.92009(19) 0.12082(18) 0.1385(8) 0.079(3) Uani 1 1 d . . .
H16A H 0.9007 0.1175 0.1543 0.095 Uiso 1 1 calc R . .
H16B H 0.9229 0.1194 0.0595 0.095 Uiso 1 1 calc R . .
C17 C 0.93788(19) 0.10409(18) 0.1962(7) 0.069(3) Uani 1 1 d . . .
C18 C 0.96352(18) 0.0890(2) 0.3231(8) 0.079(3) Uani 1 1 d . . .
C19 C 0.97944(17) 0.0848(2) 0.4149(7) 0.082(3) Uani 1 1 d . . .
H19 H 0.9822 0.0963 0.4674 0.099 Uiso 1 1 calc R . .
C20 C 0.9915(2) 0.0628(2) 0.4283(11) 0.112(5) Uani 1 1 d . . .
H20 H 1.0022 0.0596 0.4903 0.135 Uiso 1 1 calc R . .
C21 C 0.9872(3) 0.0450(3) 0.3464(12) 0.145(6) Uani 1 1 d . . .
H21 H 0.9945 0.0302 0.3565 0.174 Uiso 1 1 calc R . .
C22 C 0.9720(3) 0.0502(2) 0.2531(12) 0.116(5) Uani 1 1 d . . .
H22 H 0.9700 0.0394 0.1970 0.139 Uiso 1 1 calc R . .
C23 C 0.9594(2) 0.0726(2) 0.2435(9) 0.083(3) Uani 1 1 d . . .
C24 C 0.9340(2) 0.0702(2) 0.0639(9) 0.093(3) Uani 1 1 d U . .
H24A H 0.9479 0.0590 0.0416 0.111 Uiso 1 1 calc R . .
H24B H 0.9329 0.0819 0.0067 0.111 Uiso 1 1 calc R . .
C25 C 0.90562(10) 0.05798(10) 0.0740(5) 0.092(3) Uani 1 1 d GU . .
C26 C 0.88124(10) 0.06762(10) 0.0325(4) 0.122(4) Uani 1 1 d GU . .
H26 H 0.8814 0.0825 0.0036 0.146 Uiso 1 1 calc R . .
C27 C 0.85660(11) 0.05500(11) 0.0344(6) 0.133(4) Uani 1 1 d GU . .
H27 H 0.8403 0.0615 0.0066 0.160 Uiso 1 1 calc R . .
C28 C 0.85633(11) 0.03272(11) 0.0776(7) 0.134(4) Uani 1 1 d GU . .
H28 H 0.8398 0.0243 0.0788 0.160 Uiso 1 1 calc R . .
C29 C 0.88072(12) 0.02307(10) 0.1190(6) 0.132(4) Uani 1 1 d GU . .
H29 H 0.8805 0.0082 0.1480 0.159 Uiso 1 1 calc R . .
C30 C 0.90536(11) 0.03570(10) 0.1172(5) 0.121(4) Uani 1 1 d GU . .
H30 H 0.9217 0.0292 0.1449 0.145 Uiso 1 1 calc R . .
C9 C 0.84181(15) 0.17384(11) 0.1091(9) 0.111(4) Uani 1 1 d GDU . .
H9A H 0.8559 0.1743 0.0515 0.133 Uiso 1 1 calc R . .
H9B H 0.8264 0.1646 0.0820 0.133 Uiso 1 1 calc R . .
C10 C 0.83212(11) 0.19705(14) 0.1303(6) 0.125(3) Uani 1 1 d GDU . .
C11 C 0.81780(11) 0.20767(18) 0.0444(7) 0.173(5) Uani 1 1 d GDU . .
H11 H 0.8148 0.1998 -0.0214 0.208 Uiso 1 1 calc R . .
C12 C 0.80791(14) 0.23012(18) 0.0569(10) 0.195(5) Uani 1 1 d GDU . .
H12 H 0.7983 0.2372 -0.0006 0.234 Uiso 1 1 calc R . .
C13 C 0.81235(15) 0.24196(15) 0.1552(13) 0.193(5) Uani 1 1 d GDU . .
H13 H 0.8057 0.2570 0.1635 0.231 Uiso 1 1 calc R . .
C14 C 0.82667(14) 0.23134(19) 0.2411(11) 0.213(5) Uani 1 1 d GDU . .
H14 H 0.8296 0.2393 0.3069 0.255 Uiso 1 1 calc R . .
C15 C 0.83655(12) 0.20888(18) 0.2287(7) 0.187(5) Uani 1 1 d GDU . .
H15 H 0.8461 0.2018 0.2862 0.224 Uiso 1 1 calc R . .
C39 C 0.99756(12) 0.1858(3) 0.0474(9) 0.132(4) Uani 1 1 d GDU . .
H39A H 0.9898 0.2008 0.0280 0.158 Uiso 1 1 calc R . .
H39B H 0.9885 0.1745 0.0006 0.158 Uiso 1 1 calc R . .
C40 C 1.02798(15) 0.18620(15) 0.0164(4) 0.133(4) Uani 1 1 d GDU . .
C41 C 1.04852(16) 0.20169(16) -0.0164(5) 0.197(5) Uani 1 1 d GDU . .
H41 H 1.0448 0.2175 -0.0177 0.236 Uiso 1 1 calc R . .
C42 C 1.07465(15) 0.19359(17) -0.0474(5) 0.192(5) Uani 1 1 d GDU . .
H42 H 1.0884 0.2040 -0.0693 0.230 Uiso 1 1 calc R . .
C43 C 1.08023(15) 0.16999(18) -0.0455(5) 0.196(5) Uani 1 1 d GDU . .
H43 H 1.0977 0.1646 -0.0662 0.235 Uiso 1 1 calc R . .
C44 C 1.05968(15) 0.15450(16) -0.0127(5) 0.211(5) Uani 1 1 d GDU . .
H44 H 1.0634 0.1387 -0.0115 0.253 Uiso 1 1 calc R . .
C45 C 1.03356(14) 0.16260(15) 0.0182(4) 0.183(5) Uani 1 1 d GDU . .
H45 H 1.0198 0.1522 0.0402 0.220 Uiso 1 1 calc R . .
C9' C 0.9180(2) 0.07497(19) 0.7363(7) 0.082(3) Uani 1 1 d GDU . .
H9'1 H 0.8996 0.0722 0.7673 0.098 Uiso 1 1 calc R . .
H9'2 H 0.9272 0.0863 0.7824 0.098 Uiso 1 1 calc R . .
C10' C 0.93406(5) 0.05307(4) 0.73903(17) 0.094(3) Uani 1 1 d GDU . .
C11' C 0.95831(5) 0.04995(4) 0.67808(17) 0.129(4) Uani 1 1 d GDU . .
H11' H 0.9649 0.0618 0.6331 0.155 Uiso 1 1 calc R . .
C12' C 0.97274(5) 0.02914(4) 0.68439(19) 0.165(5) Uani 1 1 d GDU . .
H12' H 0.9890 0.0271 0.6436 0.198 Uiso 1 1 calc R . .
C13' C 0.96291(6) 0.01145(4) 0.7516(2) 0.161(5) Uani 1 1 d GDU . .
H13' H 0.9726 -0.0025 0.7559 0.194 Uiso 1 1 calc R . .
C14' C 0.93865(6) 0.01456(4) 0.8126(2) 0.142(4) Uani 1 1 d GDU . .
H14' H 0.9321 0.0027 0.8576 0.171 Uiso 1 1 calc R . .
C15' C 0.92423(5) 0.03538(4) 0.80628(18) 0.111(3) Uani 1 1 d GDU . .
H15' H 0.9080 0.0375 0.8471 0.134 Uiso 1 1 calc R . .
C31 C 0.95271(6) 0.15122(5) 0.11877(18) 0.082(3) Uani 1 1 d G . .
H31A H 0.9487 0.1572 0.0456 0.099 Uiso 1 1 calc R . .
H31B H 0.9646 0.1377 0.1110 0.099 Uiso 1 1 calc R . .
C32 C 0.96713(6) 0.16917(5) 0.1854(2) 0.060(2) Uani 1 1 d G . .
C33 C 0.97998(6) 0.19014(4) 0.3257(2) 0.071(3) Uani 1 1 d G . .
C34 C 0.98080(6) 0.20131(4) 0.4271(2) 0.090(4) Uani 1 1 d G . .
H34 H 0.9674 0.1988 0.4814 0.108 Uiso 1 1 calc R . .
C35 C 1.00323(6) 0.21674(4) 0.4427(3) 0.092(3) Uani 1 1 d G . .
H35 H 1.0045 0.2247 0.5094 0.110 Uiso 1 1 calc R . .
C36 C 1.02379(7) 0.22068(5) 0.3625(3) 0.113(5) Uani 1 1 d G . .
H36 H 1.0390 0.2301 0.3778 0.136 Uiso 1 1 calc R . .
C37 C 1.02107(7) 0.21020(5) 0.2597(3) 0.102(4) Uani 1 1 d G . .
H37 H 1.0332 0.2138 0.2024 0.122 Uiso 1 1 calc R . .
C38 C 0.99953(6) 0.19412(5) 0.2445(2) 0.077(3) Uani 1 1 d G . .
C1' C 0.93728(4) 0.12278(4) 0.66285(17) 0.068(3) Uani 1 1 d G . .
H1'1 H 0.9566 0.1180 0.6683 0.081 Uiso 1 1 calc R . .
H1'2 H 0.9296 0.1234 0.7368 0.081 Uiso 1 1 calc R . .
C2' C 0.92140(4) 0.10563(4) 0.59526(17) 0.070(3) Uani 1 1 d G . .
C3' C 0.89921(4) 0.09046(4) 0.46152(18) 0.062(3) Uani 1 1 d G . .
C4' C 0.88561(5) 0.08631(5) 0.35648(19) 0.074(3) Uani 1 1 d G . .
H4' H 0.8847 0.0975 0.3014 0.088 Uiso 1 1 calc R . .
C5' C 0.87390(5) 0.06418(5) 0.3438(2) 0.091(4) Uani 1 1 d G . .
H5' H 0.8650 0.0604 0.2782 0.109 Uiso 1 1 calc R . .
C6' C 0.87545(5) 0.04857(5) 0.4248(2) 0.088(3) Uani 1 1 d G . .
H6' H 0.8669 0.0343 0.4126 0.105 Uiso 1 1 calc R . .
C7' C 0.88888(5) 0.05175(4) 0.52768(19) 0.105(4) Uani 1 1 d G . .
H7' H 0.8899 0.0404 0.5821 0.126 Uiso 1 1 calc R . .
C8' C 0.90065(4) 0.07442(4) 0.53839(18) 0.066(3) Uani 1 1 d G . .
C16' C 0.96082(5) 0.15849(4) 0.65390(19) 0.058(2) Uani 1 1 d G . .
H16C H 0.9652 0.1532 0.7278 0.069 Uiso 1 1 calc R . .
H16D H 0.9576 0.1750 0.6564 0.069 Uiso 1 1 calc R . .
C17' C 0.98445(5) 0.15294(4) 0.57555(19) 0.064(3) Uani 1 1 d G . .
C18' C 1.00780(5) 0.14325(4) 0.4318(2) 0.065(3) Uani 1 1 d G . .
C19' C 1.01575(5) 0.13305(5) 0.3257(2) 0.074(3) Uani 1 1 d G . .
H19' H 1.0033 0.1268 0.2750 0.088 Uiso 1 1 calc R . .
C20' C 1.04612(5) 0.13410(5) 0.3105(2) 0.090(3) Uani 1 1 d G . .
H20' H 1.0532 0.1278 0.2455 0.108 Uiso 1 1 calc R . .
C21' C 1.06458(5) 0.14316(5) 0.3808(3) 0.097(3) Uani 1 1 d G . .
H21' H 1.0833 0.1436 0.3609 0.116 Uiso 1 1 calc R . .
C22' C 1.05585(5) 0.15264(5) 0.4917(2) 0.092(4) Uani 1 1 d G . .
H22' H 1.0679 0.1589 0.5438 0.111 Uiso 1 1 calc R . .
C23' C 1.02617(5) 0.15068(4) 0.5052(2) 0.065(3) Uani 1 1 d G . .
C24' C 1.02275(5) 0.16623(4) 0.7053(2) 0.080(3) Uani 1 1 d GU . .
H24C H 1.0410 0.1596 0.7195 0.096 Uiso 1 1 calc R . .
H24D H 1.0104 0.1617 0.7650 0.096 Uiso 1 1 calc R . .
C25' C 1.02511(6) 0.19276(7) 0.7022(3) 0.088(3) Uani 1 1 d GU . .
C26' C 1.04846(6) 0.20403(8) 0.6607(3) 0.104(3) Uani 1 1 d GU . .
H26' H 1.0633 0.1955 0.6329 0.125 Uiso 1 1 calc R . .
C27' C 1.04961(7) 0.22806(8) 0.6608(4) 0.113(3) Uani 1 1 d GU . .
H27' H 1.0652 0.2356 0.6330 0.136 Uiso 1 1 calc R . .
C28' C 1.02741(8) 0.24082(8) 0.7023(4) 0.123(4) Uani 1 1 d GU . .
H28' H 1.0282 0.2569 0.7024 0.147 Uiso 1 1 calc R . .
C29' C 1.00406(7) 0.22956(7) 0.7438(3) 0.111(3) Uani 1 1 d GU . .
H29' H 0.9892 0.2381 0.7716 0.133 Uiso 1 1 calc R . .
C30' C 1.00291(7) 0.20553(7) 0.7437(3) 0.099(3) Uani 1 1 d GU . .
H30' H 0.9873 0.1980 0.7715 0.118 Uiso 1 1 calc R . .
C31' C 0.91024(7) 0.15798(8) 0.6537(4) 0.062(2) Uani 1 1 d G . .
H31C H 0.9131 0.1629 0.7295 0.074 Uiso 1 1 calc R . .
H31D H 0.8945 0.1475 0.6517 0.074 Uiso 1 1 calc R . .
C32' C 0.90470(7) 0.17899(8) 0.5799(3) 0.066(3) Uani 1 1 d G . .
C33' C 0.90665(7) 0.20187(9) 0.4404(3) 0.074(3) Uani 1 1 d G . .
C34' C 0.91053(8) 0.21187(11) 0.3389(3) 0.101(4) Uani 1 1 d G . .
H34' H 0.9198 0.2043 0.2819 0.121 Uiso 1 1 calc R . .
C35' C 0.89911(9) 0.23511(11) 0.3263(4) 0.165(6) Uani 1 1 d G . .
H35' H 0.9032 0.2438 0.2637 0.198 Uiso 1 1 calc R . .
C36' C 0.88194(8) 0.24434(10) 0.4086(5) 0.174(5) Uani 1 1 d GU . .
H36' H 0.8729 0.2583 0.3944 0.208 Uiso 1 1 calc R . .
C37' C 0.87767(7) 0.23366(9) 0.5118(4) 0.167(5) Uani 1 1 d GU . .
H37' H 0.8675 0.2405 0.5685 0.201 Uiso 1 1 calc R . .
C38' C 0.89011(7) 0.21160(9) 0.5218(4) 0.094(4) Uani 1 1 d G . .
C39' C 0.87631(6) 0.20184(10) 0.7171(4) 0.103(4) Uani 1 1 d GDU . .
H39C H 0.8830 0.2165 0.7452 0.123 Uiso 1 1 calc R . .
H39D H 0.8808 0.1899 0.7707 0.123 Uiso 1 1 calc R . .
C40' C 0.84435(4) 0.20302(4) 0.70036(17) 0.110(3) Uani 1 1 d GDU . .
C41' C 0.82922(4) 0.19054(4) 0.62270(18) 0.157(4) Uani 1 1 d GDU . .
H41' H 0.8384 0.1812 0.5721 0.188 Uiso 1 1 calc R . .
C42' C 0.80032(4) 0.19211(5) 0.6206(2) 0.179(5) Uani 1 1 d GDU . .
H42' H 0.7902 0.1838 0.5686 0.214 Uiso 1 1 calc R . .
C43' C 0.78656(4) 0.20614(5) 0.6962(2) 0.171(5) Uani 1 1 d GDU . .
H43' H 0.7672 0.2072 0.6948 0.205 Uiso 1 1 calc R . .
C44' C 0.80169(4) 0.21862(5) 0.7738(2) 0.144(4) Uani 1 1 d GDU . .
H44' H 0.7925 0.2280 0.8244 0.173 Uiso 1 1 calc R . .
C45' C 0.83059(4) 0.21705(4) 0.77592(19) 0.131(4) Uani 1 1 d GDU . .
H45' H 0.8407 0.2254 0.8279 0.157 Uiso 1 1 calc R . .
Cl1 Cl 0.98658(4) 0.11079(5) 0.9034(2) 0.1007(9) Uani 1 1 d GDU . .
O11 O 0.99360(5) 0.10805(5) 1.0151(3) 0.169(4) Uani 1 1 d GDU . .
O12 O 1.00577(4) 0.12289(5) 0.8674(3) 0.220(5) Uani 1 1 d GU . .
O13 O 0.98689(5) 0.09511(5) 0.8182(3) 0.204(5) Uani 1 1 d GU . .
O14 O 0.95803(4) 0.11621(4) 0.9117(2) 0.181(4) Uani 1 1 d GU . .
Cl2 Cl 0.87150(4) 0.13098(4) 0.87020(19) 0.1243(11) Uani 1 1 d GDU . .
O21 O 0.85805(4) 0.12257(4) 0.9546(2) 0.202(4) Uani 1 1 d GDU A .
O22 O 0.85756(4) 0.14999(4) 0.82883(17) 0.150(4) Uani 0.60 1 d PGDU A 1
O23 O 0.87375(4) 0.11505(4) 0.7861(2) 0.137(4) Uani 0.50 1 d PGDU A 1
O24 O 0.89824(4) 0.13796(4) 0.89416(17) 0.129(4) Uani 0.50 1 d PGDU A 1
O22' O 0.86167(4) 0.13198(4) 0.77015(19) 0.144(4) Uani 0.40 1 d PGDU A 2
O23' O 0.89571(4) 0.11631(4) 0.8643(2) 0.139(4) Uani 0.50 1 d PGDU A 2
O24' O 0.88362(4) 0.15210(4) 0.89846(16) 0.152(4) Uani 0.50 1 d PGDU A 2
Cl3 Cl 0.92706(4) 0.21199(4) 0.95859(19) 0.1237(12) Uani 1 1 d GDU . .
O31 O 0.93713(5) 0.21055(5) 1.0722(2) 0.155(4) Uani 1 1 d GU . .
O32 O 0.93071(4) 0.23145(4) 0.8943(2) 0.206(4) Uani 1 1 d GDU . .
O33 O 0.93485(4) 0.19264(4) 0.89796(18) 0.158(3) Uani 1 1 d GU . .
O34 O 0.89701(4) 0.21096(4) 0.97785(18) 0.176(4) Uani 1 1 d GU . .
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'
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
N11 Tb1 N5 81.9(2) . . ?
N11 Tb1 N7 74.7(2) . . ?
N5 Tb1 N7 99.6(2) . . ?
N11 Tb1 N13 97.3(3) . . ?
N5 Tb1 N13 174.8(2) . . ?
N7 Tb1 N13 85.1(2) . . ?
N11 Tb1 N3 169.5(2) . . ?
N5 Tb1 N3 107.2(2) . . ?
N7 Tb1 N3 98.3(2) . . ?
N13 Tb1 N3 74.1(2) . . ?
N11 Tb1 N9 107.7(2) . . ?
N5 Tb1 N9 77.2(2) . . ?
N7 Tb1 N9 175.5(2) . . ?
N13 Tb1 N9 98.3(2) . . ?
N3 Tb1 N9 79.8(2) . . ?
N11 Tb1 N1 117.2(2) . . ?
N5 Tb1 N1 63.4(2) . . ?
N7 Tb1 N1 63.0(2) . . ?
N13 Tb1 N1 121.2(2) . . ?
N3 Tb1 N1 64.5(2) . . ?
N9 Tb1 N1 112.5(2) . . ?
N11 Tb1 N8 63.4(2) . . ?
N5 Tb1 N8 112.2(2) . . ?
N7 Tb1 N8 121.4(2) . . ?
N13 Tb1 N8 63.1(2) . . ?
N3 Tb1 N8 115.9(2) . . ?
N9 Tb1 N8 63.0(2) . . ?
N1 Tb1 N8 174.9(2) . . ?
C31' N1 C16' 109.0(5) . . ?
C31' N1 C1' 107.9(5) . . ?
C16' N1 C1' 103.8(5) . . ?
C31' N1 Tb1 109.4(4) . . ?
C16' N1 Tb1 113.7(4) . . ?
C1' N1 Tb1 112.7(4) . . ?
C2' N2 C8' 105.7(5) . . ?
C2' N2 C9' 126.1(7) . . ?
C8' N2 C9' 127.5(7) . . ?
C2' N3 C3' 101.7(5) . . ?
C2' N3 Tb1 119.5(4) . . ?
C3' N3 Tb1 136.4(4) . . ?
C32' N4 C38' 103.0(5) . . ?
C32' N4 C39' 132.4(7) . . ?
C38' N4 C39' 124.5(7) . . ?
C32' N5 C33' 104.1(6) . . ?
C32' N5 Tb1 120.6(5) . . ?
C33' N5 Tb1 134.1(4) . . ?
C17' N6 C23' 104.7(5) . . ?
C17' N6 C24' 126.0(5) . . ?
C23' N6 C24' 129.3(5) . . ?
C17' N7 C18' 102.2(5) . . ?
C17' N7 Tb1 120.5(4) . . ?
C18' N7 Tb1 132.6(5) . . ?
C31 N8 C1 112.7(6) . . ?
C31 N8 C16 106.7(6) . . ?
C1 N8 C16 114.1(7) . . ?
C31 N8 Tb1 111.1(4) . . ?
C1 N8 Tb1 104.4(5) . . ?
C16 N8 Tb1 107.8(5) . . ?
C2 N9 C3 106.6(7) . . ?
C2 N9 Tb1 116.2(6) . . ?
C3 N9 Tb1 133.5(5) . . ?
C2 N10 C8 105.6(8) . . ?
C2 N10 C9 129.5(7) . . ?
C8 N10 C9 124.9(7) . . ?
C32 N11 C33 105.5(5) . . ?
C32 N11 Tb1 119.7(5) . . ?
C33 N11 Tb1 131.3(4) . . ?
C32 N12 C39 126.0(7) . . ?
C32 N12 C38 109.3(5) . . ?
C39 N12 C38 122.4(8) . . ?
C17 N13 C18 104.5(8) . . ?
C17 N13 Tb1 120.2(7) . . ?
C18 N13 Tb1 132.6(6) . . ?
C23 N14 C17 105.7(8) . . ?
C23 N14 C24 128.4(10) . . ?
C17 N14 C24 125.5(9) . . ?
C2 C1 N8 109.2(8) . . ?
C2 C1 H1A 109.8 . . ?
N8 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N8 C1 H1B 109.8 . . ?
H1A C1 H1B 108.3 . . ?
N9 C2 N10 114.2(8) . . ?
N9 C2 C1 122.0(8) . . ?
N10 C2 C1 123.8(8) . . ?
C4 C3 N9 135.1(8) . . ?
C4 C3 C8 116.7(8) . . ?
N9 C3 C8 108.1(7) . . ?
C5 C4 C3 120.9(10) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.7(12) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 123.4(10) . . ?
C7 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C6 C7 C8 115.3(11) . . ?
C6 C7 H7 122.3 . . ?
C8 C7 H7 122.4 . . ?
C7 C8 N10 130.6(10) . . ?
C7 C8 C3 123.7(11) . . ?
N10 C8 C3 105.5(8) . . ?
C17 C16 N8 110.4(8) . . ?
C17 C16 H16A 109.6 . . ?
N8 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
N8 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N13 C17 N14 112.6(9) . . ?
N13 C17 C16 120.2(9) . . ?
N14 C17 C16 127.1(8) . . ?
C23 C18 C19 122.1(11) . . ?
C23 C18 N13 107.7(8) . . ?
C19 C18 N13 130.2(10) . . ?
C18 C19 C20 118.8(11) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C19 C20 C21 120.4(11) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 118.9(14) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 119.2(13) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
N14 C23 C18 109.4(10) . . ?
N14 C23 C22 130.1(11) . . ?
C18 C23 C22 120.5(11) . . ?
N14 C24 C25 113.0(8) . . ?
N14 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
N14 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C24 122.2(5) . . ?
C30 C25 C24 117.5(5) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C10 C9 N10 113.2(8) . . ?
C10 C9 H9A 108.9 . . ?
N10 C9 H9A 108.9 . . ?
C10 C9 H9B 109.0 . . ?
N10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 115.9(6) . . ?
C15 C10 C9 124.1(6) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
N12 C39 C40 120.3(7) . . ?
N12 C39 H39A 107.2 . . ?
C40 C39 H39A 107.3 . . ?
N12 C39 H39B 107.2 . . ?
C40 C39 H39B 107.2 . . ?
H39A C39 H39B 106.9 . . ?
C41 C40 C45 120.0 . . ?
C41 C40 C39 140.1(7) . . ?
C45 C40 C39 99.7(7) . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 120.0 . . ?
N2 C9' C10' 113.0(7) . . ?
N2 C9' H9'1 109.0 . . ?
C10' C9' H9'1 108.9 . . ?
N2 C9' H9'2 108.9 . . ?
C10' C9' H9'2 109.1 . . ?
H9'1 C9' H9'2 107.8 . . ?
C11' C10' C15' 120.0 . . ?
C11' C10' C9' 122.4(3) . . ?
C15' C10' C9' 117.6(3) . . ?
C10' C11' C12' 120.0 . . ?
C10' C11' H11' 120.0 . . ?
C12' C11' H11' 120.0 . . ?
C13' C12' C11' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C11' C12' H12' 120.0 . . ?
C12' C13' C14' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C15' C14' C13' 120.0 . . ?
C15' C14' H14' 120.0 . . ?
C13' C14' H14' 120.0 . . ?
C14' C15' C10' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C10' C15' H15' 120.0 . . ?
N8 C31 C32 108.8(3) . . ?
N8 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
N8 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
N11 C32 N12 111.5(5) . . ?
N11 C32 C31 122.2(3) . . ?
N12 C32 C31 125.9(3) . . ?
C38 C33 C34 122.3 . . ?
C38 C33 N11 109.6(3) . . ?
C34 C33 N11 128.1(3) . . ?
C33 C34 C35 115.7 . . ?
C33 C34 H34 122.1 . . ?
C35 C34 H34 122.1 . . ?
C36 C35 C34 123.1 . . ?
C36 C35 H35 118.5 . . ?
C34 C35 H35 118.4 . . ?
C37 C36 C35 118.9 . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C36 C37 C38 118.4 . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C33 C38 C37 121.3 . . ?
C33 C38 N12 103.7(3) . . ?
C37 C38 N12 134.7(3) . . ?
C2' C1' N1 110.1(3) . . ?
C2' C1' H1'1 109.6 . . ?
N1 C1' H1'1 109.6 . . ?
C2' C1' H1'2 109.6 . . ?
N1 C1' H1'2 109.6 . . ?
H1'1 C1' H1'2 108.2 . . ?
N2 C2' N3 113.3(4) . . ?
N2 C2' C1' 125.2(3) . . ?
N3 C2' C1' 121.5(3) . . ?
C8' C3' N3 112.8(3) . . ?
C8' C3' C4' 121.9 . . ?
N3 C3' C4' 125.3(3) . . ?
C5' C4' C3' 115.2 . . ?
C5' C4' H4' 122.4 . . ?
C3' C4' H4' 122.4 . . ?
C6' C5' C4' 120.8 . . ?
C6' C5' H5' 119.6 . . ?
C4' C5' H5' 119.6 . . ?
C5' C6' C7' 125.8 . . ?
C5' C6' H6' 117.1 . . ?
C7' C6' H6' 117.1 . . ?
C6' C7' C8' 112.2 . . ?
C6' C7' H7' 123.9 . . ?
C8' C7' H7' 123.9 . . ?
C3' C8' N2 106.5(3) . . ?
C3' C8' C7' 124.0 . . ?
N2 C8' C7' 129.5(3) . . ?
N1 C16' C17' 106.6(3) . . ?
N1 C16' H16C 110.4 . . ?
C17' C16' H16C 110.4 . . ?
N1 C16' H16D 110.4 . . ?
C17' C16' H16D 110.4 . . ?
H16C C16' H16D 108.6 . . ?
N7 C17' N6 114.3(5) . . ?
N7 C17' C16' 122.4(3) . . ?
N6 C17' C16' 123.3(3) . . ?
C23' C18' N7 110.5(3) . . ?
C23' C18' C19' 123.1 . . ?
N7 C18' C19' 125.8(3) . . ?
C18' C19' C20' 110.6 . . ?
C18' C19' H19' 124.7 . . ?
C20' C19' H19' 124.7 . . ?
C21' C20' C19' 126.4 . . ?
C21' C20' H20' 116.8 . . ?
C19' C20' H20' 116.8 . . ?
C20' C21' C22' 121.7 . . ?
C20' C21' H21' 119.2 . . ?
C22' C21' H21' 119.2 . . ?
C23' C22' C21' 110.3 . . ?
C23' C22' H22' 124.8 . . ?
C21' C22' H22' 124.8 . . ?
C18' C23' N6 108.0(3) . . ?
C18' C23' C22' 127.5 . . ?
N6 C23' C22' 124.4(3) . . ?
N6 C24' C25' 111.0(4) . . ?
N6 C24' H24C 109.4 . . ?
C25' C24' H24C 109.4 . . ?
N6 C24' H24D 109.4 . . ?
C25' C24' H24D 109.4 . . ?
H24C C24' H24D 108.0 . . ?
C26' C25' C30' 120.0 . . ?
C26' C25' C24' 122.37(17) . . ?
C30' C25' C24' 117.63(17) . . ?
C27' C26' C25' 120.0 . . ?
C27' C26' H26' 120.0 . . ?
C25' C26' H26' 120.0 . . ?
C26' C27' C28' 120.0 . . ?
C26' C27' H27' 120.0 . . ?
C28' C27' H27' 120.0 . . ?
C29' C28' C27' 120.0 . . ?
C29' C28' H28' 120.0 . . ?
C27' C28' H28' 120.0 . . ?
C30' C29' C28' 120.0 . . ?
C30' C29' H29' 120.0 . . ?
C28' C29' H29' 120.0 . . ?
C29' C30' C25' 120.0 . . ?
C29' C30' H30' 120.0 . . ?
C25' C30' H30' 120.0 . . ?
N1 C31' C32' 107.4(4) . . ?
N1 C31' H31C 110.2 . . ?
C32' C31' H31C 110.2 . . ?
N1 C31' H31D 110.2 . . ?
C32' C31' H31D 110.2 . . ?
H31C C31' H31D 108.5 . . ?
N5 C32' N4 117.7(6) . . ?
N5 C32' C31' 120.3(4) . . ?
N4 C32' C31' 122.1(4) . . ?
C34' C33' C38' 123.0 . . ?
C34' C33' N5 130.3(3) . . ?
C38' C33' N5 106.2(3) . . ?
C33' C34' C35' 115.5 . . ?
C33' C34' H34' 122.2 . . ?
C35' C34' H34' 122.2 . . ?
C36' C35' C34' 119.9 . . ?
C36' C35' H35' 120.1 . . ?
C34' C35' H35' 120.1 . . ?
C35' C36' C37' 123.4 . . ?
C35' C36' H36' 118.3 . . ?
C37' C36' H36' 118.3 . . ?
C36' C37' C38' 114.2 . . ?
C36' C37' H37' 122.9 . . ?
C38' C37' H37' 122.9 . . ?
C33' C38' N4 108.7(4) . . ?
C33' C38' C37' 123.2 . . ?
N4 C38' C37' 127.9(4) . . ?
N4 C39' C40' 109.7(4) . . ?
N4 C39' H39C 109.7 . . ?
C40' C39' H39C 109.7 . . ?
N4 C39' H39D 109.7 . . ?
C40' C39' H39D 109.7 . . ?
H39C C39' H39D 108.2 . . ?
C41' C40' C45' 120.0 . . ?
C41' C40' C39' 125.7(2) . . ?
C45' C40' C39' 114.2(2) . . ?
C40' C41' C42' 120.0 . . ?
C40' C41' H41' 120.0 . . ?
C42' C41' H41' 120.0 . . ?
C43' C42' C41' 120.0 . . ?
C43' C42' H42' 120.0 . . ?
C41' C42' H42' 120.0 . . ?
C44' C43' C42' 120.0 . . ?
C44' C43' H43' 120.0 . . ?
C42' C43' H43' 120.0 . . ?
C45' C44' C43' 120.0 . . ?
C45' C44' H44' 120.0 . . ?
C43' C44' H44' 120.0 . . ?
C44' C45' C40' 120.0 . . ?
C44' C45' H45' 120.0 . . ?
C40' C45' H45' 120.0 . . ?
O12 Cl1 O13 95.7 . . ?
O12 Cl1 O11 103.0 . . ?
O13 Cl1 O11 130.3 . . ?
O12 Cl1 O14 128.6 . . ?
O13 Cl1 O14 102.2 . . ?
O11 Cl1 O14 101.0 . . ?
O22' Cl2 O21 124.5 . . ?
O22' Cl2 O24 121.4 . . ?
O21 Cl2 O24 114.0 . . ?
O22' Cl2 O23 50.9 . . ?
O21 Cl2 O23 111.7 . . ?
O24 Cl2 O23 106.2 . . ?
O22' Cl2 O22 56.7 . . ?
O21 Cl2 O22 110.0 . . ?
O24 Cl2 O22 107.2 . . ?
O23 Cl2 O22 107.6 . . ?
O22' Cl2 O24' 109.9 . . ?
O21 Cl2 O24' 109.9 . . ?
O24 Cl2 O24' 45.8 . . ?
O23 Cl2 O24' 137.2 . . ?
O22 Cl2 O24' 66.1 . . ?
O22' Cl2 O23' 105.8 . . ?
O21 Cl2 O23' 102.6 . . ?
O24 Cl2 O23' 55.3 . . ?
O23 Cl2 O23' 60.4 . . ?
O22 Cl2 O23' 147.3 . . ?
O24' Cl2 O23' 101.0 . . ?
O32 Cl3 O33 108.9 . . ?
O32 Cl3 O31 122.4 . . ?
O33 Cl3 O31 111.3 . . ?
O32 Cl3 O34 104.4 . . ?
O33 Cl3 O34 108.5 . . ?
O31 Cl3 O34 100.0 . . ?
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 N11 2.456(7) . ?
Tb1 N5 2.468(7) . ?
Tb1 N7 2.477(7) . ?
Tb1 N13 2.493(8) . ?
Tb1 N3 2.493(7) . ?
Tb1 N9 2.508(7) . ?
Tb1 N1 2.651(8) . ?
Tb1 N8 2.660(6) . ?
N1 C31' 1.489(8) . ?
N1 C16' 1.493(7) . ?
N1 C1' 1.499(8) . ?
N2 C2' 1.332(7) . ?
N2 C8' 1.394(7) . ?
N2 C9' 1.436(10) . ?
N3 C2' 1.361(6) . ?
N3 C3' 1.384(7) . ?
N4 C32' 1.315(9) . ?
N4 C38' 1.407(9) . ?
N4 C39' 1.441(8) . ?
N5 C32' 1.300(8) . ?
N5 C33' 1.422(9) . ?
N6 C17' 1.367(7) . ?
N6 C23' 1.386(7) . ?
N6 C24' 1.481(7) . ?
N7 C17' 1.319(8) . ?
N7 C18' 1.434(7) . ?
N8 C31 1.458(7) . ?
N8 C1 1.469(11) . ?
N8 C16 1.491(12) . ?
N9 C2 1.274(11) . ?
N9 C3 1.414(10) . ?
N10 C2 1.382(11) . ?
N10 C8 1.407(13) . ?
N10 C9 1.469(13) . ?
N11 C32 1.313(7) . ?
N11 C33 1.419(8) . ?
N12 C32 1.339(7) . ?
N12 C39 1.375(13) . ?
N12 C38 1.405(8) . ?
N13 C17 1.292(11) . ?
N13 C18 1.429(13) . ?
N14 C23 1.320(13) . ?
N14 C17 1.402(13) . ?
N14 C24 1.453(13) . ?
C1 C2 1.468(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 C4 1.361(12) . ?
C3 C8 1.414(14) . ?
C4 C5 1.331(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.343(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.355(13) . ?
C7 H7 0.9300 . ?
C16 C17 1.467(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 C23 1.364(15) . ?
C18 C19 1.370(13) . ?
C19 C20 1.407(17) . ?
C19 H19 0.9300 . ?
C20 C21 1.443(19) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(19) . ?
C21 H21 0.9300 . ?
C22 C23 1.432(17) . ?
C22 H22 0.9300 . ?
C24 C25 1.540(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C9 C10 1.443(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C39 C40 1.508(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 C43 1.3900 . ?
C42 H42 0.9300 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C9' C10' 1.483(13) . ?
C9' H9'1 0.9700 . ?
C9' H9'2 0.9700 . ?
C10' C11' 1.3900 . ?
C10' C15' 1.3900 . ?
C11' C12' 1.3900 . ?
C11' H11' 0.9300 . ?
C12' C13' 1.3900 . ?
C12' H12' 0.9300 . ?
C13' C14' 1.3900 . ?
C13' H13' 0.9300 . ?
C14' C15' 1.3900 . ?
C14' H14' 0.9300 . ?
C15' H15' 0.9300 . ?
C31 C32 1.4856 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C33 C38 1.3786 . ?
C33 C34 1.3888 . ?
C34 C35 1.4104 . ?
C34 H34 0.9300 . ?
C35 C36 1.4040 . ?
C35 H35 0.9300 . ?
C36 C37 1.3909 . ?
C36 H36 0.9300 . ?
C37 C38 1.4019 . ?
C37 H37 0.9300 . ?
C1' C2' 1.4945 . ?
C1' H1'1 0.9700 . ?
C1' H1'2 0.9700 . ?
C3' C8' 1.3159 . ?
C3' C4' 1.4498 . ?
C4' C5' 1.4056 . ?
C4' H4' 0.9300 . ?
C5' C6' 1.3351 . ?
C5' H5' 0.9300 . ?
C6' C7' 1.4144 . ?
C6' H6' 0.9300 . ?
C7' C8' 1.4326 . ?
C7' H7' 0.9300 . ?
C16' C17' 1.5131 . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
C18' C23' 1.3231 . ?
C18' C19' 1.4641 . ?
C19' C20' 1.4706 . ?
C19' H19' 0.9300 . ?
C20' C21' 1.3356 . ?
C20' H20' 0.9300 . ?
C21' C22' 1.5102 . ?
C21' H21' 0.9300 . ?
C22' C23' 1.4380 . ?
C22' H22' 0.9300 . ?
C24' C25' 1.538(5) . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C25' C26' 1.3900 . ?
C25' C30' 1.3900 . ?
C26' C27' 1.3900 . ?
C26' H26' 0.9300 . ?
C27' C28' 1.3900 . ?
C27' H27' 0.9300 . ?
C28' C29' 1.3900 . ?
C28' H28' 0.9300 . ?
C29' C30' 1.3900 . ?
C29' H29' 0.9300 . ?
C30' H30' 0.9300 . ?
C31' C32' 1.5310 . ?
C31' H31C 0.9700 . ?
C31' H31D 0.9700 . ?
C33' C34' 1.3716 . ?
C33' C38' 1.3850 . ?
C34' C35' 1.4591 . ?
C34' H34' 0.9300 . ?
C35' C36' 1.3991 . ?
C35' H35' 0.9300 . ?
C36' C37' 1.4101 . ?
C36' H36' 0.9300 . ?
C37' C38' 1.4130 . ?
C37' H37' 0.9300 . ?
C39' C40' 1.549(4) . ?
C39' H39C 0.9700 . ?
C39' H39D 0.9700 . ?
C40' C41' 1.3900 . ?
C40' C45' 1.3900 . ?
C41' C42' 1.3900 . ?
C41' H41' 0.9300 . ?
C42' C43' 1.3900 . ?
C42' H42' 0.9300 . ?
C43' C44' 1.3900 . ?
C43' H43' 0.9300 . ?
C44' C45' 1.3900 . ?
C44' H44' 0.9300 . ?
C45' H45' 0.9300 . ?
Cl1 O12 1.2358 . ?
Cl1 O13 1.3736 . ?
Cl1 O11 1.4031 . ?
Cl1 O14 1.4089 . ?
Cl2 O22' 1.3018 . ?
Cl2 O21 1.3026 . ?
Cl2 O24 1.3762 . ?
Cl2 O23 1.3774 . ?
Cl2 O22 1.3805 . ?
Cl2 O24' 1.3945 . ?
Cl2 O23' 1.4402 . ?
Cl3 O32 1.3788 . ?
Cl3 O33 1.3892 . ?
Cl3 O31 1.4612 . ?
Cl3 O34 1.4619 . ?
