#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:53:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179994 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/88/7028845.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_7028845
loop_
_publ_author_name
'Hu, Peng'
'Wang, Xiufeng'
'Ma, Yue'
'Wang, Qinglun'
'Li, Licun'
'Liao, Daizheng'
_publ_section_title
;
 A new family of Ln-radical chains (Ln = Nd, Sm, Gd, Tb and Dy):
 synthesis, structure, and magnetic properties.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2234
_journal_page_last               2243
_journal_paper_doi               10.1039/c3dt52959b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C58 H42 Br2 F36 N4 O18 Tb2'
_chemical_formula_weight         2244.62
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.844(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8487(14)
_cell_length_b                   19.418(2)
_cell_length_c                   34.089(4)
_cell_measurement_reflns_used    17229
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      1.2
_cell_volume                     7769.7(15)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'profile data from ω-scans'
_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  0.1869
_diffrn_reflns_av_sigmaI/netI    0.1770
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            48668
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    2.987
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Darkgreen
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4344
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.622
_refine_diff_density_min         -2.175
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         13017
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.1077
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2476
_refine_ls_wR_factor_ref         0.2657
_reflns_number_gt                9573
_reflns_number_total             13017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52959b.txt
_cod_data_source_block           Tb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        7769.6(16)
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               7028845
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Tb1 Tb 0.82037(5) 0.72261(3) 0.443202(17) 0.0260(2) Uani 1 1 d .
Tb2 Tb 0.78549(5) 0.75392(3) 0.694840(17) 0.0272(2) Uani 1 1 d .
Br2 Br 0.41281(13) 0.80758(8) 0.84036(5) 0.0469(4) Uani 1 1 d .
O10 O 0.7286(8) 0.6402(5) 0.6955(3) 0.037(2) Uani 1 1 d .
O6 O 0.9965(8) 0.7747(4) 0.4598(2) 0.031(2) Uani 1 1 d .
O2 O 0.7958(8) 0.8043(5) 0.4925(3) 0.037(2) Uani 1 1 d .
F35 F 0.7493(8) 0.9147(4) 0.8129(2) 0.044(2) Uani 1 1 d .
O3 O 0.7905(8) 0.6592(5) 0.5008(2) 0.034(2) Uani 1 1 d .
O14 O 0.6979(9) 0.8518(5) 0.6593(3) 0.041(2) Uani 1 1 d .
O15 O 0.9265(8) 0.8372(4) 0.6926(2) 0.030(2) Uani 1 1 d .
O1 O 0.9535(8) 0.6303(4) 0.4500(2) 0.029(2) Uani 1 1 d .
N2 N 0.9082(9) 0.7282(5) 0.7910(3) 0.024(2) Uani 1 1 d .
O11 O 0.5896(9) 0.7533(4) 0.7007(3) 0.033(2) Uani 1 1 d .
O13 O 0.7587(8) 0.8331(5) 0.7446(2) 0.036(2) Uani 1 1 d .
N1 N 0.9007(9) 0.7753(5) 0.8484(3) 0.027(2) Uani 1 1 d .
O17 O 0.8591(8) 0.8012(4) 0.8788(2) 0.030(2) Uani 1 1 d .
F34 F 0.7766(9) 0.9717(4) 0.7608(2) 0.056(2) Uani 1 1 d .
F9 F 0.8443(9) 0.9760(5) 0.4130(3) 0.067(3) Uani 1 1 d .
C19 C 1.1167(12) 0.7134(7) 0.5549(4) 0.034(3) Uani 1 1 d .
C18 C 1.1535(12) 0.7724(8) 0.5762(4) 0.035(3) Uani 1 1 d .
F6 F 1.0987(9) 0.5204(6) 0.4819(3) 0.070(3) Uani 1 1 d .
F8 F 0.8447(10) 0.9263(5) 0.3561(3) 0.068(3) Uani 1 1 d .
C23 C 0.8078(12) 0.7024(6) 0.5650(4) 0.030(3) Uani 1 1 d .
F7 F 0.6967(9) 0.9821(4) 0.3686(3) 0.062(3) Uani 1 1 d .
O4 O 0.7155(7) 0.6237(4) 0.4190(2) 0.0295(19) Uani 1 1 d .
O5 O 0.6271(9) 0.7556(5) 0.4326(3) 0.036(2) Uani 1 1 d .
C11 C 1.0659(14) 0.5308(8) 0.4442(4) 0.044(4) Uani 1 1 d .
C33 C 0.7299(14) 0.9128(8) 0.6531(4) 0.044(4) Uani 1 1 d .
C42 C 1.0194(12) 0.7907(6) 0.8413(4) 0.032(3) Uani 1 1 d .
O16 O 0.3701(9) 0.6701(5) 0.8009(3) 0.044(2) Uani 1 1 d .
F4 F 1.0575(9) 0.4685(5) 0.4266(3) 0.075(3) Uani 1 1 d .
C25 C 0.6109(11) 0.6899(7) 0.5750(3) 0.028(3) Uani 1 1 d .
F3 F 0.6712(8) 0.4610(4) 0.3790(3) 0.056(2) Uani 1 1 d .
N3 N 0.7321(10) 0.7056(6) 0.5924(3) 0.035(3) Uani 1 1 d .
F30 F 0.7428(10) 0.4601(5) 0.6898(4) 0.087(4) Uani 1 1 d .
C50 C 0.4840(11) 0.6837(7) 0.8037(3) 0.030(3) Uani 1 1 d .
C48 C 0.6344(12) 0.7664(7) 0.8286(4) 0.030(3) Uani 1 1 d .
H48 H 0.6569 0.8075 0.8427 0.035 Uiso 1 1 calc R
C51 C 0.5219(12) 0.7473(7) 0.8230(4) 0.034(3) Uani 1 1 d .
C7 C 0.8546(13) 0.8585(7) 0.5045(4) 0.036(3) Uani 1 1 d U
F28 F 0.6952(11) 0.5132(6) 0.7382(3) 0.075(3) Uani 1 1 d .
F1 F 0.5971(10) 0.4937(6) 0.4298(3) 0.079(4) Uani 1 1 d .
O7 O 1.2597(8) 0.7950(5) 0.5763(3) 0.039(2) Uani 1 1 d .
F36 F 0.6117(9) 0.9726(5) 0.7804(3) 0.063(3) Uani 1 1 d .
C12 C 0.9460(12) 0.5694(6) 0.4384(4) 0.030(3) Uani 1 1 d U
C5FA C 0.7775(12) 0.5827(7) 0.6921(4) 0.033(3) Uani 1 1 d .
C38 C 0.6696(12) 0.8678(7) 0.7503(4) 0.034(3) Uani 1 1 d .
C14 C 0.7454(13) 0.5627(7) 0.4139(3) 0.034(3) Uani 1 1 d .
F17 F 0.7482(10) 0.8740(5) 0.5578(3) 0.063(3) Uani 1 1 d .
C20 C 1.0066(10) 0.6910(7) 0.5505(4) 0.027(3) Uani 1 1 d .
H20 H 0.9843 0.6520 0.5345 0.033 Uiso 1 1 calc R
C45 C 0.8355(13) 0.7425(7) 0.8170(4) 0.033(3) Uani 1 1 d .
C3GA C 0.8865(12) 0.5696(7) 0.6827(4) 0.036(3) Uani 1 1 d .
H3GA H 0.9089 0.5233 0.6792 0.044 Uiso 1 1 calc R
F29 F 0.5975(9) 0.5273(6) 0.6822(3) 0.079(3) Uani 1 1 d .
C21 C 0.9253(12) 0.7266(7) 0.5701(4) 0.034(3) Uani 1 1 d .
C13 C 0.8509(13) 0.5327(7) 0.4210(4) 0.035(3) Uani 1 1 d .
H13 H 0.8595 0.4859 0.4138 0.042 Uiso 1 1 calc R
F18 F 0.8582(11) 0.9572(6) 0.5473(3) 0.079(3) Uani 1 1 d .
O8 O 0.7572(9) 0.7347(6) 0.6270(3) 0.041(2) Uani 1 1 d .
C46 C 0.7177(12) 0.7248(7) 0.8134(4) 0.030(3) Uani 1 1 d .
C5 C 0.4516(13) 0.8168(7) 0.4307(5) 0.042(4) Uani 1 1 d .
C15 C 0.6388(15) 0.5163(9) 0.3988(4) 0.048(4) Uani 1 1 d .
N4 N 0.7514(9) 0.6714(5) 0.5328(3) 0.029(2) Uani 1 1 d .
C0IA C 1.1018(11) 0.7596(7) 0.7754(4) 0.033(3) Uani 1 1 d .
H0IA H 1.0908 0.7266 0.7534 0.049 Uiso 1 1 calc R
H0IB H 1.1830 0.7622 0.7858 0.049 Uiso 1 1 calc R
H0IC H 1.0747 0.8051 0.7659 0.049 Uiso 1 1 calc R
C6 C 0.7928(17) 0.9063(8) 0.5285(5) 0.053(4) Uani 1 1 d .
C39 C 0.7011(15) 0.9315(8) 0.7767(4) 0.045(4) Uani 1 1 d .
C29 C 0.5475(12) 0.6473(8) 0.5041(4) 0.040(3) Uani 1 1 d .
H29A H 0.4721 0.6363 0.5112 0.060 Uiso 1 1 calc R
H29B H 0.5663 0.6146 0.4841 0.060 Uiso 1 1 calc R
H29C H 0.5468 0.6942 0.4934 0.060 Uiso 1 1 calc R
F13 F 0.3851(10) 0.8447(6) 0.4023(4) 0.085(4) Uani 1 1 d .
C47 C 0.6819(12) 0.6639(7) 0.7934(4) 0.033(3) Uani 1 1 d .
H47 H 0.7357 0.6352 0.7831 0.040 Uiso 1 1 calc R
C0JA C 0.7026(13) 0.5199(6) 0.6990(5) 0.040(3) Uani 1 1 d .
C32 C 0.8413(13) 0.9405(7) 0.6656(4) 0.038(3) Uani 1 1 d .
H32 H 0.8571 0.9872 0.6602 0.046 Uiso 1 1 calc R
C1 C 0.7796(12) 0.9395(7) 0.3841(4) 0.037(3) Uani 1 1 d .
F16 F 0.7098(11) 0.9401(6) 0.5073(3) 0.087(4) Uani 1 1 d .
C36 C 0.5244(14) 0.7957(7) 0.7129(4) 0.037(3) Uani 1 1 d .
C24 C 0.6363(12) 0.6423(7) 0.5408(4) 0.033(3) Uani 1 1 d .
C9 C 1.0273(14) 0.8334(7) 0.4751(4) 0.040(4) Uani 1 1 d .
C28 C 0.6575(12) 0.5643(8) 0.5519(5) 0.044(4) Uani 1 1 d .
H28A H 0.7205 0.5605 0.5736 0.066 Uiso 1 1 calc R
H28B H 0.6769 0.5392 0.5288 0.066 Uiso 1 1 calc R
H28C H 0.5884 0.5445 0.5602 0.066 Uiso 1 1 calc R
C8 C 0.9609(12) 0.8756(8) 0.4978(4) 0.039(3) Uani 1 1 d .
H8 H 0.9931 0.9174 0.5087 0.047 Uiso 1 1 calc R
F33 F 0.3740(11) 0.7602(8) 0.6656(3) 0.092(4) Uani 1 1 d .
C44 C 1.0338(11) 0.7355(6) 0.8086(4) 0.029(3) Uani 1 1 d .
O9 O 0.8112(9) 0.8276(5) 0.4081(3) 0.043(2) Uani 1 1 d .
O12 O 0.8795(8) 0.7053(4) 0.7554(2) 0.031(2) Uani 1 1 d .
C35 C 0.3964(17) 0.7820(10) 0.7019(5) 0.056(5) Uani 1 1 d .
Br1 Br 1.22570(13) 0.66264(8) 0.53008(5) 0.0473(4) Uani 1 1 d .
C43 C 1.0694(13) 0.6623(7) 0.8232(4) 0.038(3) Uani 1 1 d .
H43A H 1.0237 0.6481 0.8436 0.056 Uiso 1 1 calc R
H43B H 1.1502 0.6622 0.8342 0.056 Uiso 1 1 calc R
H43C H 1.0568 0.6300 0.8009 0.056 Uiso 1 1 calc R
C40 C 1.0208(14) 0.8650(7) 0.8267(4) 0.044(4) Uani 1 1 d .
H40A H 0.9676 0.8698 0.8022 0.066 Uiso 1 1 calc R
H40B H 1.0979 0.8770 0.8216 0.066 Uiso 1 1 calc R
H40C H 0.9979 0.8960 0.8469 0.066 Uiso 1 1 calc R
F5 F 1.1414(8) 0.5663(5) 0.4295(3) 0.065(3) Uani 1 1 d .
F14 F 0.4068(10) 0.7519(5) 0.4369(3) 0.065(3) Uani 1 1 d .
C22 C 0.9625(12) 0.7831(7) 0.5929(4) 0.035(3) Uani 1 1 d .
H22 H 0.9100 0.8061 0.6071 0.042 Uiso 1 1 calc R
C4 C 0.5759(12) 0.8125(7) 0.4238(4) 0.039(3) Uani 1 1 d .
C3 C 0.6221(15) 0.8700(8) 0.4073(4) 0.051(4) Uani 1 1 d .
H3 H 0.5743 0.9087 0.4004 0.061 Uiso 1 1 calc R
C41 C 1.1012(13) 0.7794(8) 0.8783(4) 0.041(4) Uani 1 1 d .
H41A H 1.0707 0.8002 0.9009 0.062 Uiso 1 1 calc R
H41B H 1.1746 0.8008 0.8754 0.062 Uiso 1 1 calc R
H41C H 1.1121 0.7299 0.8829 0.062 Uiso 1 1 calc R
F23 F 1.1164(9) 0.9225(6) 0.6759(4) 0.085(4) Uani 1 1 d .
F22 F 1.0325(9) 1.0047(4) 0.6997(3) 0.064(3) Uani 1 1 d .
C26 C 0.5516(13) 0.6526(9) 0.6066(4) 0.045(4) Uani 1 1 d .
H26A H 0.6001 0.6149 0.6182 0.067 Uiso 1 1 calc R
H26B H 0.4784 0.6340 0.5942 0.067 Uiso 1 1 calc R
H26C H 0.5385 0.6853 0.6274 0.067 Uiso 1 1 calc R
C17 C 1.0748(12) 0.8081(7) 0.5959(4) 0.036(3) Uani 1 1 d .
H17 H 1.0969 0.8482 0.6109 0.043 Uiso 1 1 calc R
C31 C 0.9251(13) 0.8997(8) 0.6854(4) 0.037(3) Uani 1 1 d .
C49 C 0.5680(13) 0.6457(7) 0.7889(4) 0.039(3) Uani 1 1 d .
H49 H 0.5459 0.6046 0.7748 0.046 Uiso 1 1 calc R
C30 C 1.0423(13) 0.9366(8) 0.6990(5) 0.044(4) Uani 1 1 d .
C37 C 0.5601(13) 0.8558(7) 0.7363(4) 0.041(4) Uani 1 1 d .
H37 H 0.5041 0.8879 0.7420 0.049 Uiso 1 1 calc R
O18 O 0.9429(8) 0.6872(5) 0.6808(2) 0.034(2) Uani 1 1 d .
C9DA C 0.9639(12) 0.6226(7) 0.6782(3) 0.034(3) Uani 1 1 d .
C52 C 0.3319(15) 0.6093(7) 0.7790(5) 0.052(4) Uani 1 1 d .
H52A H 0.3543 0.6118 0.7524 0.077 Uiso 1 1 calc R
H52B H 0.2487 0.6060 0.7769 0.077 Uiso 1 1 calc R
H52C H 0.3665 0.5685 0.7927 0.077 Uiso 1 1 calc R
C27 C 0.5511(14) 0.7561(7) 0.5619(5) 0.047(4) Uani 1 1 d .
H27A H 0.5733 0.7921 0.5815 0.070 Uiso 1 1 calc R
H27B H 0.4684 0.7492 0.5592 0.070 Uiso 1 1 calc R
H27C H 0.5725 0.7701 0.5363 0.070 Uiso 1 1 calc R
C16 C 1.2958(15) 0.8635(8) 0.5912(5) 0.052(4) Uani 1 1 d U
H16A H 1.2426 0.8982 0.5787 0.079 Uiso 1 1 calc R
H16B H 1.3725 0.8731 0.5850 0.079 Uiso 1 1 calc R
H16C H 1.2964 0.8648 0.6200 0.079 Uiso 1 1 calc R
C2 C 0.7356(12) 0.8732(9) 0.4003(4) 0.042(4) Uani 1 1 d .
F10 F 1.1891(8) 0.9051(5) 0.4947(3) 0.058(2) Uani 1 1 d .
F11 F 1.1419(10) 0.8859(6) 0.4329(3) 0.070(3) Uani 1 1 d .
F12 F 1.2180(9) 0.8047(5) 0.4688(4) 0.074(3) Uani 1 1 d .
C10 C 1.1462(13) 0.8553(9) 0.4689(4) 0.044(4) Uani 1 1 d .
F26 F 1.0999(8) 0.5390(5) 0.6654(3) 0.060(2) Uani 1 1 d .
F20 F 0.5747(9) 0.9281(5) 0.6019(3) 0.065(3) Uani 1 1 d .
F25 F 1.1595(7) 0.6267(6) 0.6993(3) 0.065(3) Uani 1 1 d .
F27 F 1.1041(9) 0.6358(6) 0.6366(3) 0.070(3) Uani 1 1 d .
F21 F 0.5590(11) 0.9718(7) 0.6574(3) 0.092(4) Uani 1 1 d .
C4AA C 1.0873(14) 0.6071(7) 0.6704(4) 0.040(4) Uani 1 1 d .
C34 C 0.6365(16) 0.9598(9) 0.6327(5) 0.053(4) Uani 1 1 d .
F31 F 0.3565(11) 0.7431(10) 0.7260(4) 0.128(7) Uani 1 1 d .
F2 F 0.5652(10) 0.5489(6) 0.3750(4) 0.092(4) Uani 1 1 d .
F19 F 0.6739(12) 1.0181(5) 0.6205(4) 0.113(5) Uani 1 1 d .
F24 F 1.0808(12) 0.9197(7) 0.7354(3) 0.106(5) Uani 1 1 d .
F32 F 0.3347(11) 0.8406(7) 0.7008(4) 0.105(5) Uani 1 1 d .
F15 F 0.4487(10) 0.8501(7) 0.4644(4) 0.099(4) Uani 1 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O6 Tb1 O17 91.7(3) . 4_575
O6 Tb1 O5 137.9(3) . .
O17 Tb1 O5 102.7(3) 4_575 .
O6 Tb1 O2 74.2(3) . .
O17 Tb1 O2 149.0(3) 4_575 .
O5 Tb1 O2 73.4(3) . .
O6 Tb1 O9 74.0(3) . .
O17 Tb1 O9 72.4(3) 4_575 .
O5 Tb1 O9 73.2(3) . .
O2 Tb1 O9 77.2(3) . .
O6 Tb1 O4 148.1(3) . .
O17 Tb1 O4 71.1(3) 4_575 .
O5 Tb1 O4 73.5(3) . .
O2 Tb1 O4 133.0(3) . .
O9 Tb1 O4 122.5(3) . .
O6 Tb1 O1 75.0(3) . .
O17 Tb1 O1 74.4(3) 4_575 .
O5 Tb1 O1 146.9(3) . .
O2 Tb1 O1 125.6(3) . .
O9 Tb1 O1 133.2(3) . .
O4 Tb1 O1 74.5(3) . .
O6 Tb1 O3 104.7(3) . .
O17 Tb1 O3 137.6(3) 4_575 .
O5 Tb1 O3 90.9(3) . .
O2 Tb1 O3 73.3(3) . .
O9 Tb1 O3 149.5(3) . .
O4 Tb1 O3 74.9(3) . .
O1 Tb1 O3 72.7(3) . .
O10 Tb2 O8 81.6(3) . .
O10 Tb2 O15 150.9(3) . .
O8 Tb2 O15 94.9(3) . .
O10 Tb2 O13 123.5(3) . .
O8 Tb2 O13 144.3(4) . .
O15 Tb2 O13 74.8(3) . .
O10 Tb2 O11 72.7(3) . .
O8 Tb2 O11 94.2(3) . .
O15 Tb2 O11 136.4(3) . .
O13 Tb2 O11 73.1(3) . .
O10 Tb2 O18 73.7(3) . .
O8 Tb2 O18 73.9(3) . .
O15 Tb2 O18 77.6(3) . .
O13 Tb2 O18 133.8(3) . .
O11 Tb2 O18 145.6(3) . .
O10 Tb2 O12 73.6(3) . .
O8 Tb2 O12 141.3(3) . .
O15 Tb2 O12 92.9(3) . .
O13 Tb2 O12 74.2(3) . .
O11 Tb2 O12 105.7(3) . .
O18 Tb2 O12 71.0(3) . .
O10 Tb2 O14 130.7(3) . .
O8 Tb2 O14 68.4(4) . .
O15 Tb2 O14 72.4(3) . .
O13 Tb2 O14 75.8(3) . .
O11 Tb2 O14 71.7(3) . .
O18 Tb2 O14 128.7(3) . .
O12 Tb2 O14 149.2(3) . .
C5FA O10 Tb2 134.7(9) . .
C9 O6 Tb1 133.0(9) . .
C7 O2 Tb1 131.1(9) . .
N4 O3 Tb1 136.6(7) . .
C33 O14 Tb2 134.5(10) . .
C31 O15 Tb2 134.1(9) . .
C12 O1 Tb1 131.8(9) . .
O12 N2 C45 125.3(11) . .
O12 N2 C44 121.1(10) . .
C45 N2 C44 113.4(10) . .
C36 O11 Tb2 133.7(9) . .
C38 O13 Tb2 130.2(8) . .
O17 N1 C45 123.9(11) . .
O17 N1 C42 121.2(10) . .
C45 N1 C42 114.0(11) . .
N1 O17 Tb1 143.8(7) . 4_576
C20 C19 C18 123.1(13) . .
C20 C19 Br1 118.7(10) . .
C18 C19 Br1 118.2(11) . .
O7 C18 C17 121.7(13) . .
O7 C18 C19 120.0(13) . .
C17 C18 C19 118.3(13) . .
N4 C23 N3 105.9(12) . .
N4 C23 C21 126.9(12) . .
N3 C23 C21 127.2(12) . .
C14 O4 Tb1 131.9(9) . .
C4 O5 Tb1 133.8(9) . .
F5 C11 F6 109.7(14) . .
F5 C11 F4 108.6(13) . .
F6 C11 F4 107.1(13) . .
F5 C11 C12 110.8(12) . .
F6 C11 C12 109.7(11) . .
F4 C11 C12 110.8(12) . .
O14 C33 C32 125.7(14) . .
O14 C33 C34 114.7(15) . .
C32 C33 C34 119.5(14) . .
C41 C42 N1 110.6(11) . .
C41 C42 C40 112.2(12) . .
N1 C42 C40 107.2(11) . .
C41 C42 C44 112.1(12) . .
N1 C42 C44 100.1(10) . .
C40 C42 C44 113.9(11) . .
C50 O16 C52 115.7(12) . .
C27 C25 N3 109.2(12) . .
C27 C25 C24 114.6(11) . .
N3 C25 C24 98.2(10) . .
C27 C25 C26 111.6(13) . .
N3 C25 C26 108.8(10) . .
C24 C25 C26 113.5(12) . .
O8 N3 C23 122.8(11) . .
O8 N3 C25 121.9(10) . .
C23 N3 C25 113.5(10) . .
O16 C50 C49 128.5(13) . .
O16 C50 C51 116.2(11) . .
C49 C50 C51 115.3(13) . .
C51 C48 C46 120.3(13) . .
C48 C51 C50 122.1(12) . .
C48 C51 Br2 118.7(10) . .
C50 C51 Br2 119.2(11) . .
O2 C7 C8 128.2(14) . .
O2 C7 C6 113.2(14) . .
C8 C7 C6 118.6(14) . .
C18 O7 C16 122.0(12) . .
O1 C12 C13 129.7(13) . .
O1 C12 C11 112.5(11) . .
C13 C12 C11 117.8(11) . .
O10 C5FA C3GA 128.8(13) . .
O10 C5FA C0JA 113.7(12) . .
C3GA C5FA C0JA 117.5(12) . .
O13 C38 C37 129.0(13) . .
O13 C38 C39 111.6(12) . .
C37 C38 C39 119.4(12) . .
O4 C14 C13 130.2(13) . .
O4 C14 C15 110.8(13) . .
C13 C14 C15 119.0(12) . .
C19 C20 C21 119.4(12) . .
N2 C45 N1 105.3(12) . .
N2 C45 C46 127.0(12) . .
N1 C45 C46 127.7(12) . .
C5FA C3GA C9DA 122.2(12) . .
C22 C21 C20 117.8(13) . .
C22 C21 C23 123.2(13) . .
C20 C21 C23 119.0(12) . .
C14 C13 C12 121.4(12) . .
N3 O8 Tb2 162.7(9) . .
C47 C46 C45 118.1(12) . .
C47 C46 C48 118.4(13) . .
C45 C46 C48 123.5(13) . .
F13 C5 F15 111.3(15) . .
F13 C5 F14 106.8(13) . .
F15 C5 F14 104.7(12) . .
F13 C5 C4 114.5(13) . .
F15 C5 C4 107.5(12) . .
F14 C5 C4 111.7(12) . .
F2 C15 F1 112.4(17) . .
F2 C15 F3 107.0(12) . .
F1 C15 F3 107.6(13) . .
F2 C15 C14 111.8(13) . .
F1 C15 C14 107.7(11) . .
F3 C15 C14 110.3(13) . .
O3 N4 C23 125.9(11) . .
O3 N4 C24 121.6(10) . .
C23 N4 C24 112.0(10) . .
F16 C6 F17 107.5(17) . .
F16 C6 F18 103.3(14) . .
F17 C6 F18 104.2(12) . .
F16 C6 C7 113.3(12) . .
F17 C6 C7 112.9(13) . .
F18 C6 C7 114.7(16) . .
F35 C39 F36 107.6(11) . .
F35 C39 F34 106.9(13) . .
F36 C39 F34 105.6(13) . .
F35 C39 C38 112.5(12) . .
F36 C39 C38 113.4(13) . .
F34 C39 C38 110.4(11) . .
C49 C47 C46 119.7(13) . .
F29 C0JA F30 110.3(13) . .
F29 C0JA F28 104.9(13) . .
F30 C0JA F28 103.1(12) . .
F29 C0JA C5FA 112.3(11) . .
F30 C0JA C5FA 115.3(13) . .
F28 C0JA C5FA 110.0(11) . .
C31 C32 C33 120.3(13) . .
F8 C1 F7 107.4(11) . .
F8 C1 F9 107.1(12) . .
F7 C1 F9 105.9(11) . .
F8 C1 C2 111.0(12) . .
F7 C1 C2 113.5(12) . .
F9 C1 C2 111.5(11) . .
O11 C36 C37 125.0(14) . .
O11 C36 C35 116.4(12) . .
C37 C36 C35 118.7(14) . .
C29 C24 N4 111.2(10) . .
C29 C24 C25 113.4(12) . .
N4 C24 C25 100.6(10) . .
C29 C24 C28 109.1(12) . .
N4 C24 C28 106.3(11) . .
C25 C24 C28 115.7(11) . .
O6 C9 C8 125.4(15) . .
O6 C9 C10 114.2(12) . .
C8 C9 C10 120.3(13) . .
C7 C8 C9 122.9(14) . .
N2 C44 C43 104.4(10) . .
N2 C44 C0IA 108.3(10) . .
C43 C44 C0IA 111.5(11) . .
N2 C44 C42 98.5(10) . .
C43 C44 C42 116.8(11) . .
C0IA C44 C42 115.5(10) . .
C2 O9 Tb1 134.0(10) . .
N2 O12 Tb2 134.7(7) . .
F31 C35 F33 112(2) . .
F31 C35 F32 105.9(17) . .
F33 C35 F32 102.2(13) . .
F31 C35 C36 113.0(13) . .
F33 C35 C36 110.8(14) . .
F32 C35 C36 111.9(17) . .
C21 C22 C17 122.7(13) . .
O5 C4 C3 126.0(14) . .
O5 C4 C5 116.7(13) . .
C3 C4 C5 117.3(13) . .
C4 C3 C2 122.9(15) . .
C18 C17 C22 118.6(13) . .
O15 C31 C32 130.7(14) . .
O15 C31 C30 113.6(13) . .
C32 C31 C30 115.6(13) . .
C47 C49 C50 124.1(13) . .
F23 C30 F24 110.5(15) . .
F23 C30 F22 107.0(13) . .
F24 C30 F22 104.7(14) . .
F23 C30 C31 111.7(13) . .
F24 C30 C31 110.2(12) . .
F22 C30 C31 112.5(13) . .
C38 C37 C36 122.2(13) . .
C9DA O18 Tb2 135.4(9) . .
O18 C9DA C3GA 125.0(13) . .
O18 C9DA C4AA 113.5(13) . .
C3GA C9DA C4AA 121.5(12) . .
O9 C2 C3 127.2(15) . .
O9 C2 C1 113.6(13) . .
C3 C2 C1 119.0(14) . .
F12 C10 F11 105.8(13) . .
F12 C10 F10 110.7(12) . .
F11 C10 F10 103.9(13) . .
F12 C10 C9 114.1(13) . .
F11 C10 C9 109.2(11) . .
F10 C10 C9 112.4(12) . .
F25 C4AA F27 112.6(15) . .
F25 C4AA F26 108.5(12) . .
F27 C4AA F26 105.8(11) . .
F25 C4AA C9DA 111.1(11) . .
F27 C4AA C9DA 109.0(12) . .
F26 C4AA C9DA 109.7(13) . .
F19 C34 F20 108.9(13) . .
F19 C34 F21 109.7(16) . .
F20 C34 F21 102.8(15) . .
F19 C34 C33 114.1(16) . .
F20 C34 C33 111.5(13) . .
F21 C34 C33 109.3(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O6 2.319(10) .
Tb1 O17 2.351(8) 4_575
Tb1 O5 2.358(11) .
Tb1 O2 2.358(8) .
Tb1 O9 2.359(9) .
Tb1 O4 2.373(8) .
Tb1 O1 2.378(8) .
Tb1 O3 2.384(9) .
Tb2 O10 2.309(10) .
Tb2 O8 2.322(9) .
Tb2 O15 2.334(9) .
Tb2 O13 2.343(9) .
Tb2 O11 2.357(10) .
Tb2 O18 2.372(10) .
Tb2 O12 2.402(8) .
Tb2 O14 2.412(10) .
Br2 C51 1.897(12) .
O10 C5FA 1.271(16) .
O6 C9 1.286(17) .
O2 C7 1.299(16) .
F35 C39 1.328(17) .
O3 N4 1.265(13) .
O14 C33 1.269(18) .
O15 C31 1.237(17) .
O1 C12 1.246(14) .
N2 O12 1.291(12) .
N2 C45 1.347(17) .
N2 C44 1.534(17) .
O11 C36 1.239(18) .
O13 C38 1.289(16) .
N1 O17 1.306(13) .
N1 C45 1.388(18) .
N1 C42 1.488(18) .
O17 Tb1 2.351(8) 4_576
F34 C39 1.353(18) .
F9 C1 1.361(16) .
C19 C20 1.364(19) .
C19 C18 1.39(2) .
C19 Br1 1.912(14) .
C18 O7 1.332(17) .
C18 C17 1.40(2) .
F6 C11 1.305(17) .
F8 C1 1.333(17) .
C23 N4 1.346(17) .
C23 N3 1.381(17) .
C23 C21 1.46(2) .
F7 C1 1.338(16) .
O4 C14 1.255(16) .
O5 C4 1.277(16) .
C11 F5 1.284(18) .
C11 F4 1.349(17) .
C11 C12 1.59(2) .
C33 C32 1.43(2) .
C33 C34 1.53(2) .
C42 C41 1.50(2) .
C42 C40 1.528(17) .
C42 C44 1.573(17) .
O16 C50 1.365(17) .
O16 C52 1.437(16) .
C25 C27 1.51(2) .
C25 N3 1.507(16) .
C25 C24 1.550(18) .
C25 C26 1.543(18) .
F3 C15 1.352(18) .
N3 O8 1.306(13) .
F30 C0JA 1.311(16) .
C50 C49 1.39(2) .
C50 C51 1.443(19) .
C48 C51 1.37(2) .
C48 C46 1.426(18) .
C7 C8 1.35(2) .
C7 C6 1.49(2) .
F28 C0JA 1.355(17) .
F1 C15 1.302(18) .
O7 C16 1.466(17) .
F36 C39 1.346(19) .
C12 C13 1.396(19) .
C5FA C3GA 1.396(19) .
C5FA C0JA 1.54(2) .
C38 C37 1.34(2) .
C38 C39 1.55(2) .
C14 C13 1.37(2) .
C14 C15 1.58(2) .
F17 C6 1.35(2) .
C20 C21 1.423(19) .
C45 C46 1.43(2) .
C3GA C9DA 1.40(2) .
F29 C0JA 1.306(18) .
C21 C22 1.38(2) .
F18 C6 1.36(2) .
C46 C47 1.402(19) .
C5 F13 1.282(18) .
C5 F15 1.324(18) .
C5 F14 1.395(17) .
C5 C4 1.53(2) .
C15 F2 1.274(18) .
N4 C24 1.533(16) .
C0IA C44 1.549(18) .
C6 F16 1.31(2) .
C29 C24 1.525(19) .
C47 C49 1.38(2) .
C32 C31 1.37(2) .
C1 C2 1.52(2) .
C36 C37 1.44(2) .
C36 C35 1.54(3) .
C24 C28 1.57(2) .
C9 C8 1.43(2) .
C9 C10 1.51(2) .
F33 C35 1.298(19) .
C44 C43 1.545(18) .
O9 C2 1.262(18) .
C35 F31 1.26(2) .
C35 F32 1.350(18) .
C22 C17 1.41(2) .
C4 C3 1.40(2) .
C3 C2 1.40(2) .
F23 C30 1.286(18) .
F22 C30 1.327(18) .
C31 C30 1.58(2) .
C30 F24 1.302(17) .
O18 C9DA 1.284(16) .
C9DA C4AA 1.55(2) .
F10 C10 1.357(17) .
F11 C10 1.357(17) .
F12 C10 1.300(19) .
F26 C4AA 1.344(17) .
F20 C34 1.343(19) .
F25 C4AA 1.272(18) .
F27 C4AA 1.321(15) .
F21 C34 1.35(2) .
C34 F19 1.30(2) .
