#------------------------------------------------------------------------------
#$Date: 2021-02-26 11:41:00 +0200 (Fri, 26 Feb 2021) $
#$Revision: 262256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560666.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_1560666
loop_
_publ_author_name
'Zheng, Li-Mei'
'Liu, Jing-Xin'
_publ_section_title
;
 Lanthanide contraction effect on crystal structures of lanthanide
 coordination polymers with cyclohexanocucurbit[6]uril ligand
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              45
_journal_page_last               49
_journal_paper_doi               10.1016/j.jssc.2016.10.008
_journal_volume                  245
_journal_year                    2017
_chemical_formula_sum            'C60 H100 Cd2 Cl8 N25 O28 Tb'
_chemical_formula_weight         2286.97
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0204(16)
_cell_length_b                   21.1359(18)
_cell_length_c                   23.1650(19)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.41
_cell_volume                     8789.7(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48721
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_T_max  0.6616
_exptl_absorpt_correction_T_min  0.6030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.157
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         17251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0419
_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)+(0.0780P)²+11.4029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                14238
_reflns_number_total             17251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-245-45.cif
_cod_data_source_block           Tb
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560666
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.742184(8) 0.789133(7) 0.853337(6) 0.02361(4) Uani 1 1 d . . .
Cd1 Cd 0.781066(16) 1.062212(14) 0.856754(15) 0.04460(8) Uani 1 1 d . . .
Cd2 Cd 0.77724(2) 0.43788(2) 0.89052(2) 0.06226(12) Uani 0.90 1 d P . .
Cl1 Cl 0.81130(10) 1.13205(11) 0.78539(11) 0.1526(9) Uani 1 1 d . . .
Cl2 Cl 0.76124(9) 1.10129(8) 0.94972(6) 0.0868(5) Uani 1 1 d . . .
Cl3 Cl 0.88223(5) 0.98314(5) 0.88568(6) 0.0493(3) Uani 1 1 d . . .
Cl4 Cl 0.66444(5) 1.00807(4) 0.79968(4) 0.0367(2) Uani 1 1 d . . .
Cl5 Cl 0.7366(3) 0.3860(2) 0.97581(19) 0.1345(18) Uani 0.50 1 d P . .
Cl6 Cl 0.87394(9) 0.51686(9) 0.93795(8) 0.0956(5) Uani 1 1 d . . .
Cl7 Cl 0.82033(10) 0.37210(7) 0.82071(8) 0.0870(5) Uani 1 1 d . . .
Cl8 Cl 0.65757(8) 0.48509(10) 0.83890(8) 0.0942(5) Uani 1 1 d . . .
O1 O 0.98166(17) 0.79918(12) 1.23459(11) 0.0420(7) Uani 1 1 d . . .
O2 O 0.57700(15) 0.64113(12) 0.99957(11) 0.0392(6) Uani 1 1 d . . .
O3 O 0.88912(14) 0.65868(12) 1.24667(11) 0.0352(6) Uani 1 1 d . . .
O4 O 0.72472(13) 0.88770(12) 1.26932(11) 0.0345(6) Uani 1 1 d . . .
O5 O 0.63567(13) 0.75437(11) 1.28206(10) 0.0309(6) Uani 1 1 d . . .
O6 O 0.54756(13) 0.93337(11) 1.01030(10) 0.0300(5) Uani 1 1 d . . .
O7 O 0.71534(12) 0.64082(10) 1.26803(10) 0.0271(5) Uani 1 1 d . . .
O8 O 0.70916(12) 0.92624(11) 0.99173(10) 0.0291(5) Uani 1 1 d . . .
O9 O 0.80922(13) 0.78688(10) 0.96149(10) 0.0269(5) Uani 1 1 d . . .
O10 O 0.89903(14) 0.91994(13) 1.25282(11) 0.0368(6) Uani 1 1 d . . .
O11 O 0.73907(13) 0.64292(12) 0.97681(10) 0.0348(6) Uani 1 1 d . . .
O12 O 0.48812(15) 0.78056(12) 1.01916(11) 0.0378(6) Uani 1 1 d . . .
N1 N 0.64420(15) 0.57083(13) 1.07388(12) 0.0259(6) Uani 1 1 d . . .
N2 N 0.76657(15) 0.58056(13) 1.06255(12) 0.0261(6) Uani 1 1 d . . .
N3 N 0.60347(14) 0.91273(12) 1.21183(12) 0.0236(6) Uani 1 1 d . . .
N4 N 0.70541(14) 0.57952(12) 1.18392(11) 0.0225(6) Uani 1 1 d . . .
N5 N 0.54911(16) 0.62246(13) 1.08733(12) 0.0279(6) Uani 1 1 d . . .
N6 N 0.48476(16) 0.71905(13) 1.10054(13) 0.0289(6) Uani 1 1 d . . .
N7 N 0.60249(14) 0.61473(12) 1.19743(11) 0.0241(6) Uani 1 1 d . . .
N8 N 0.69602(14) 0.96864(12) 1.19907(12) 0.0234(6) Uani 1 1 d . . .
N9 N 0.47683(15) 0.82388(12) 1.10719(12) 0.0247(6) Uani 1 1 d . . .
N10 N 0.81400(14) 0.98216(13) 1.18179(12) 0.0249(6) Uani 1 1 d . . .
N11 N 0.82743(14) 0.58623(12) 1.17222(12) 0.0238(6) Uani 1 1 d . . .
N12 N 0.91889(15) 0.64324(12) 1.15867(11) 0.0242(6) Uani 1 1 d . . .
N13 N 0.90883(15) 0.74076(12) 1.03505(11) 0.0228(6) Uani 1 1 d . . .
N14 N 0.54196(14) 0.81274(12) 1.21600(12) 0.0231(6) Uani 1 1 d . . .
N15 N 0.83122(14) 0.93970(12) 1.05529(12) 0.0225(6) Uani 1 1 d . . .
N16 N 0.91313(14) 0.94768(12) 1.16126(12) 0.0245(6) Uani 1 1 d . . .
N17 N 0.74059(14) 0.99319(12) 1.07468(11) 0.0225(6) Uani 1 1 d . . .
N18 N 0.89418(13) 0.84446(12) 1.03816(11) 0.0211(5) Uani 1 1 d . . .
N19 N 0.53475(15) 0.70837(12) 1.21055(12) 0.0246(6) Uani 1 1 d . . .
N20 N 0.97199(14) 0.85025(12) 1.14496(12) 0.0244(6) Uani 1 1 d . . .
N21 N 0.62186(14) 0.98943(12) 1.09306(11) 0.0220(6) Uani 1 1 d . . .
N22 N 0.53249(14) 0.92816(12) 1.10484(12) 0.0234(6) Uani 1 1 d . . .
N23 N 0.96942(15) 0.74538(12) 1.14545(11) 0.0232(6) Uani 1 1 d . . .
N24 N 0.85704(14) 0.63839(12) 1.04864(11) 0.0230(6) Uani 1 1 d . . .
N01 N 0.7354(4) 0.7735(4) 1.1212(3) 0.140(3) Uani 1 1 d . . .
O01 O 0.6796(5) 0.7820(6) 1.1292(3) 0.270(6) Uani 1 1 d . . .
O02 O 0.7903(4) 0.7555(4) 1.1574(2) 0.186(3) Uani 1 1 d . . .
O03 O 0.7344(3) 0.7854(3) 1.0695(2) 0.141(3) Uani 1 1 d . . .
O1W O 0.75524(15) 0.68030(11) 0.87462(11) 0.0368(6) Uani 1 1 d . . .
O2W O 0.86035(13) 0.83861(12) 0.86492(12) 0.0386(6) Uani 1 1 d . . .
O3W O 0.71416(14) 0.89015(12) 0.88297(10) 0.0358(6) Uani 1 1 d . . .
O4W O 0.79419(15) 0.73772(12) 0.78273(12) 0.0422(6) Uani 1 1 d . . .
O5W O 0.64617(17) 0.77593(16) 0.89618(14) 0.0627(9) Uani 1 1 d . . .
O7W O 0.8118(6) 1.2594(4) 0.7179(4) 0.227(4) Uani 1 1 d . . .
O8W O 0.2732(5) 0.7669(3) 1.0045(3) 0.179(3) Uani 1 1 d . . .
O9W O 0.5496(3) 0.6802(3) 0.88075(18) 0.1283(19) Uani 1 1 d . . .
O10W O 0.61068(16) 0.82042(13) 0.99370(13) 0.0462(7) Uani 1 1 d . . .
O11W O 0.9239(3) 0.8583(2) 1.3608(2) 0.1089(16) Uani 1 1 d . . .
O6W O 0.9613(3) 0.3994(2) 1.0278(2) 0.1104(16) Uani 1 1 d . . .
C54 C 0.86489(16) 0.79024(14) 1.00733(13) 0.0201(6) Uani 1 1 d . . .
C58 C 0.96839(16) 0.83412(14) 1.08338(13) 0.0199(6) Uani 1 1 d . . .
C57 C 0.76944(17) 0.99628(16) 1.22001(14) 0.0257(7) Uani 1 1 d . . .
H57A H 0.7955 0.9812 1.2611 0.031 Uiso 1 1 calc R . .
H57B H 0.7646 1.0418 1.2221 0.031 Uiso 1 1 calc R . .
C56 C 0.97425(17) 0.75996(14) 1.08536(14) 0.0221(7) Uani 1 1 d . . .
C55 C 0.87891(18) 0.63230(15) 1.19701(14) 0.0239(7) Uani 1 1 d . . .
C53 C 0.98211(17) 0.91351(15) 1.17101(15) 0.0264(7) Uani 1 1 d . . .
H53A H 1.0082 0.9104 1.2146 0.032 Uiso 1 1 calc R . .
H53B H 1.0133 0.9376 1.1533 0.032 Uiso 1 1 calc R . .
C52 C 0.98306(18) 0.68357(15) 1.17499(15) 0.0261(7) Uani 1 1 d . . .
H52A H 1.0224 0.6626 1.1642 0.031 Uiso 1 1 calc R . .
H52B H 1.0006 0.6896 1.2190 0.031 Uiso 1 1 calc R . .
C51 C 0.78289(17) 0.55903(15) 1.20562(14) 0.0252(7) Uani 1 1 d . . .
H51A H 0.8047 0.5703 1.2484 0.030 Uiso 1 1 calc R . .
H51B H 0.7844 0.5133 1.2027 0.030 Uiso 1 1 calc R . .
C50 C 0.48405(18) 0.77496(16) 1.07081(15) 0.0279(7) Uani 1 1 d . . .
C49 C 0.89377(18) 0.67553(14) 1.01417(14) 0.0235(7) Uani 1 1 d . . .
H49A H 0.8628 0.6757 0.9715 0.028 Uiso 1 1 calc R . .
H49B H 0.9405 0.6552 1.0169 0.028 Uiso 1 1 calc R . .
C48 C 0.55632(18) 0.64397(15) 1.22876(15) 0.0253(7) Uani 1 1 d . . .
H48A H 0.5116 0.6187 1.2214 0.030 Uiso 1 1 calc R . .
H48B H 0.5831 0.6433 1.2724 0.030 Uiso 1 1 calc R . .
C46 C 0.48042(19) 0.65887(16) 1.06882(15) 0.0306(8) Uani 1 1 d . . .
H46A H 0.4415 0.6335 1.0758 0.037 Uiso 1 1 calc R . .
H46B H 0.4660 0.6670 1.0252 0.037 Uiso 1 1 calc R . .
C45 C 0.83089(17) 0.56253(14) 1.11393(14) 0.0227(7) Uani 1 1 d . . .
C44 C 0.57710(17) 0.75821(15) 1.23983(13) 0.0226(7) Uani 1 1 d . . .
C43 C 0.3812(3) 0.7187(2) 1.2169(2) 0.0539(11) Uani 1 1 d . . .
H43A H 0.3301 0.7074 1.2119 0.065 Uiso 1 1 calc R . .
H43B H 0.4133 0.6954 1.2517 0.065 Uiso 1 1 calc R . .
C42 C 0.87186(16) 0.98191(14) 1.10597(14) 0.0220(7) Uani 1 1 d . . .
C41 C 0.80666(17) 1.01329(14) 1.12382(14) 0.0220(7) Uani 1 1 d . . .
C40 C 0.75649(17) 0.95055(14) 1.03626(14) 0.0220(6) Uani 1 1 d . . .
C39 C 0.86488(17) 0.90664(14) 1.01594(14) 0.0224(7) Uani 1 1 d . . .
H39A H 0.8279 0.9020 0.9757 0.027 Uiso 1 1 calc R . .
H39B H 0.9050 0.9324 1.0116 0.027 Uiso 1 1 calc R . .
C38 C 0.87679(18) 0.94646(15) 1.20350(15) 0.0250(7) Uani 1 1 d . . .
C37 C 0.48142(19) 1.05326(17) 1.13823(17) 0.0335(8) Uani 1 1 d . . .
H37A H 0.4467 1.0786 1.1510 0.040 Uiso 1 1 calc R . .
H37B H 0.4552 1.0371 1.0976 0.040 Uiso 1 1 calc R . .
C36 C 0.97463(18) 0.79836(16) 1.18052(15) 0.0281(7) Uani 1 1 d . . .
C35 C 0.58976(19) 0.61472(15) 1.04906(14) 0.0273(7) Uani 1 1 d . . .
C34 C 0.46631(17) 0.88880(15) 1.08517(15) 0.0272(7) Uani 1 1 d . . .
H34A H 0.4477 0.8881 1.0408 0.033 Uiso 1 1 calc R . .
H34B H 0.4283 0.9082 1.0988 0.033 Uiso 1 1 calc R . .
C33 C 0.50773(18) 0.99801(16) 1.18213(15) 0.0292(7) Uani 1 1 d . . .
H33A H 0.4654 0.9720 1.1812 0.035 Uiso 1 1 calc R . .
H33B H 0.5302 1.0139 1.2234 0.035 Uiso 1 1 calc R . .
C32 C 0.91913(18) 1.03100(16) 1.08808(16) 0.0298(7) Uani 1 1 d . . .
H32A H 0.8888 1.0530 1.0516 0.036 Uiso 1 1 calc R . .
H32B H 0.9593 1.0100 1.0786 0.036 Uiso 1 1 calc R . .
C31 C 0.95913(19) 0.56210(16) 1.09904(16) 0.0321(8) Uani 1 1 d . . .
H31A H 0.9997 0.5890 1.0974 0.038 Uiso 1 1 calc R . .
H31B H 0.9420 0.5379 1.0614 0.038 Uiso 1 1 calc R . .
C30 C 0.8486(2) 0.49153(15) 1.11620(17) 0.0345(8) Uani 1 1 d . . .
H30A H 0.8107 0.4682 1.1267 0.041 Uiso 1 1 calc R . .
H30B H 0.8480 0.4775 1.0762 0.041 Uiso 1 1 calc R . .
C29 C 0.89569(17) 0.60299(14) 1.10436(13) 0.0223(7) Uani 1 1 d . . .
C28 C 0.56564(17) 0.94856(14) 1.06399(14) 0.0221(7) Uani 1 1 d . . .
C27 C 0.9251(2) 0.47758(19) 1.16342(19) 0.0476(10) Uani 1 1 d . . .
H27A H 0.9232 0.4861 1.2040 0.057 Uiso 1 1 calc R . .
H27B H 0.9364 0.4330 1.1615 0.057 Uiso 1 1 calc R . .
C26 C 0.67879(18) 0.91984(15) 1.23033(14) 0.0252(7) Uani 1 1 d . . .
C25 C 0.64596(17) 0.54922(14) 1.13375(14) 0.0232(7) Uani 1 1 d . . .
C24 C 0.56430(16) 0.95801(14) 1.16477(14) 0.0212(6) Uani 1 1 d . . .
C23 C 0.66710(17) 1.01935(15) 1.06153(14) 0.0240(7) Uani 1 1 d . . .
H23A H 0.6413 1.0163 1.0178 0.029 Uiso 1 1 calc R . .
H23B H 0.6718 1.0639 1.0721 0.029 Uiso 1 1 calc R . .
C22 C 0.3986(2) 0.69881(19) 1.15978(19) 0.0388(9) Uani 1 1 d . . .
H22A H 0.4019 0.6530 1.1587 0.047 Uiso 1 1 calc R . .
H22B H 0.3583 0.7122 1.1237 0.047 Uiso 1 1 calc R . .
C21 C 0.5156(2) 0.53094(17) 1.14141(17) 0.0356(8) Uani 1 1 d . . .
H21A H 0.5320 0.5089 1.1803 0.043 Uiso 1 1 calc R . .
H21B H 0.4688 0.5519 1.1375 0.043 Uiso 1 1 calc R . .
C20 C 0.56868(18) 0.87332(14) 1.24517(14) 0.0235(7) Uani 1 1 d . . .
H20A H 0.5270 0.8961 1.2504 0.028 Uiso 1 1 calc R . .
H20B H 0.6042 0.8654 1.2855 0.028 Uiso 1 1 calc R . .
C19 C 0.78382(18) 0.62313(15) 1.02478(14) 0.0258(7) Uani 1 1 d . . .
C18 C 0.81515(19) 1.08486(16) 1.12990(17) 0.0312(8) Uani 1 1 d . . .
H18A H 0.7807 1.1015 1.1490 0.037 Uiso 1 1 calc R . .
H18B H 0.8032 1.1037 1.0896 0.037 Uiso 1 1 calc R . .
C17 C 0.9518(2) 1.07898(18) 1.13930(19) 0.0396(9) Uani 1 1 d . . .
H17A H 0.9706 1.1150 1.1229 0.047 Uiso 1 1 calc R . .
H17B H 0.9935 1.0598 1.1706 0.047 Uiso 1 1 calc R . .
C16 C 0.9872(2) 0.51699(18) 1.15320(19) 0.0431(10) Uani 1 1 d . . .
H16A H 1.0117 0.5413 1.1899 0.052 Uiso 1 1 calc R . .
H16B H 1.0239 0.4888 1.1464 0.052 Uiso 1 1 calc R . .
C15 C 0.47119(17) 0.72746(15) 1.15841(14) 0.0239(7) Uani 1 1 d . . .
C14 C 0.6456(2) 0.47699(15) 1.13839(16) 0.0307(8) Uani 1 1 d . . .
H14A H 0.6489 0.4650 1.1796 0.037 Uiso 1 1 calc R . .
H14B H 0.6889 0.4601 1.1304 0.037 Uiso 1 1 calc R . .
C13 C 0.5464(2) 1.09538(16) 1.13571(18) 0.0363(9) Uani 1 1 d . . .
H13A H 0.5436 1.1003 1.0934 0.044 Uiso 1 1 calc R . .
H13B H 0.5409 1.1370 1.1514 0.044 Uiso 1 1 calc R . .
C12 C 0.69458(18) 0.54975(16) 1.04251(15) 0.0276(7) Uani 1 1 d . . .
H12A H 0.7020 0.5045 1.0485 0.033 Uiso 1 1 calc R . .
H12B H 0.6713 0.5571 0.9990 0.033 Uiso 1 1 calc R . .
C11 C 1.0364(2) 0.83240(18) 1.00721(17) 0.0367(8) Uani 1 1 d . . .
H11A H 1.0755 0.8528 0.9957 0.044 Uiso 1 1 calc R . .
H11B H 0.9901 0.8373 0.9736 0.044 Uiso 1 1 calc R . .
C10 C 0.3916(2) 0.7892(2) 1.23061(19) 0.0456(10) Uani 1 1 d . . .
H10A H 0.3477 0.8055 1.2380 0.055 Uiso 1 1 calc R . .
H10B H 0.4337 0.7952 1.2677 0.055 Uiso 1 1 calc R . .
C9 C 0.67754(17) 0.61449(14) 1.22045(13) 0.0214(6) Uani 1 1 d . . .
C8 C 0.62261(19) 1.06906(15) 1.17215(16) 0.0289(7) Uani 1 1 d . . .
H8A H 0.6305 1.0734 1.2155 0.035 Uiso 1 1 calc R . .
H8B H 0.6609 1.0932 1.1629 0.035 Uiso 1 1 calc R . .
C7 C 0.40446(18) 0.82670(17) 1.17957(17) 0.0331(8) Uani 1 1 d . . .
H7A H 0.4117 0.8709 1.1912 0.040 Uiso 1 1 calc R . .
H7B H 0.3609 0.8236 1.1431 0.040 Uiso 1 1 calc R . .
C6 C 0.57350(17) 0.58018(14) 1.14016(14) 0.0233(7) Uani 1 1 d . . .
C5 C 0.47229(17) 0.80229(15) 1.16568(14) 0.0232(7) Uani 1 1 d . . .
C4 C 0.5751(2) 0.44815(18) 1.0930(2) 0.0442(10) Uani 1 1 d . . .
H4A H 0.5800 0.4478 1.0526 0.053 Uiso 1 1 calc R . .
H4B H 0.5707 0.4046 1.1046 0.053 Uiso 1 1 calc R . .
C3 C 1.04662(19) 0.73753(17) 1.07720(17) 0.0327(8) Uani 1 1 d . . .
H3A H 1.0885 0.7523 1.1113 0.039 Uiso 1 1 calc R . .
H3B H 1.0477 0.6917 1.0773 0.039 Uiso 1 1 calc R . .
C2 C 1.0544(2) 0.76176(19) 1.01789(19) 0.0456(10) Uani 1 1 d . . .
H2A H 1.0212 0.7379 0.9840 0.055 Uiso 1 1 calc R . .
H2B H 1.1049 0.7544 1.0185 0.055 Uiso 1 1 calc R . .
C1 C 0.8950(2) 1.10226(18) 1.16857(18) 0.0401(9) Uani 1 1 d . . .
H1A H 0.9064 1.0837 1.2089 0.048 Uiso 1 1 calc R . .
H1B H 0.8989 1.1479 1.1733 0.048 Uiso 1 1 calc R . .
C59 C 0.62921(17) 0.99931(14) 1.15709(14) 0.0215(6) Uani 1 1 d . . .
C60 C 1.02959(18) 0.86472(16) 1.06363(16) 0.0313(8) Uani 1 1 d . . .
H60A H 1.0182 0.9092 1.0549 0.038 Uiso 1 1 calc R . .
H60B H 1.0767 0.8618 1.0967 0.038 Uiso 1 1 calc R . .
C47 C 0.5037(2) 0.48357(19) 1.0896(2) 0.0448(10) Uani 1 1 d . . .
H47A H 0.4852 0.5057 1.0509 0.054 Uiso 1 1 calc R . .
H47B H 0.4661 0.4532 1.0911 0.054 Uiso 1 1 calc R . .
Cl5' Cl 0.7857(3) 0.3688(2) 0.97889(19) 0.1046(13) Uani 0.50 1 d P . .
Cd2' Cd 0.8219(5) 0.4291(5) 0.9233(4) 0.167(4) Uani 0.10 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O5 Tb1 O1W 76.70(8) 4_575 .
O5 Tb1 O3W 109.59(8) 4_575 .
O1W Tb1 O3W 147.62(9) . .
O5 Tb1 O5W 68.96(10) 4_575 .
O1W Tb1 O5W 80.74(11) . .
O3W Tb1 O5W 72.81(10) . .
O5 Tb1 O7 76.15(8) 4_575 4_575
O1W Tb1 O7 139.52(8) . 4_575
O3W Tb1 O7 70.85(8) . 4_575
O5W Tb1 O7 115.92(10) . 4_575
O5 Tb1 O9 139.88(8) 4_575 .
O1W Tb1 O9 77.25(8) . .
O3W Tb1 O9 78.92(8) . .
O5W Tb1 O9 77.16(10) . .
O7 Tb1 O9 140.29(7) 4_575 .
O5 Tb1 O2W 143.83(9) 4_575 .
O1W Tb1 O2W 111.80(9) . .
O3W Tb1 O2W 82.35(9) . .
O5W Tb1 O2W 145.55(10) . .
O7 Tb1 O2W 76.09(8) 4_575 .
O9 Tb1 O2W 74.88(8) . .
O5 Tb1 O4W 78.42(9) 4_575 .
O1W Tb1 O4W 70.43(9) . .
O3W Tb1 O4W 141.50(9) . .
O5W Tb1 O4W 140.55(10) . .
O7 Tb1 O4W 75.12(8) 4_575 .
O9 Tb1 O4W 119.90(9) . .
O2W Tb1 O4W 72.37(9) . .
Cl1 Cd1 Cl2 122.32(8) . .
Cl1 Cd1 Cl4 106.98(6) . .
Cl2 Cd1 Cl4 104.85(5) . .
Cl1 Cd1 Cl3 104.97(6) . .
Cl2 Cd1 Cl3 108.81(5) . .
Cl4 Cd1 Cl3 108.36(3) . .
Cd2' Cd2 Cl8 157.6(5) . .
Cd2' Cd2 Cl6 55.7(7) . .
Cl8 Cd2 Cl6 112.66(7) . .
Cd2' Cd2 Cl7 90.6(5) . .
Cl8 Cd2 Cl7 111.82(6) . .
Cl6 Cd2 Cl7 108.30(6) . .
Cd2' Cd2 Cl5' 55.2(7) . .
Cl8 Cd2 Cl5' 116.55(12) . .
Cl6 Cd2 Cl5' 101.31(12) . .
Cl7 Cd2 Cl5' 105.35(12) . .
Cd2' Cd2 Cl5 73.9(7) . .
Cl8 Cd2 Cl5 94.76(14) . .
Cl6 Cd2 Cl5 108.32(11) . .
Cl7 Cd2 Cl5 120.55(13) . .
Cl5' Cd2 Cl5 22.19(15) . .
Cl5' Cl5 Cd2' 54.2(4) . .
Cl5' Cl5 Cd2 72.3(4) . .
Cd2' Cl5 Cd2 21.5(2) . .
Cd2' Cl6 Cd2 22.3(3) . .
Cd2 Cl7 Cd2' 21.0(2) . .
C44 O5 Tb1 160.5(2) . 4_576
C9 O7 Tb1 157.4(2) . 4_576
C54 O9 Tb1 155.1(2) . .
C35 N1 C25 113.0(3) . .
C35 N1 C12 122.1(3) . .
C25 N1 C12 124.9(3) . .
C19 N2 C12 119.5(3) . .
C19 N2 C45 112.5(3) . .
C12 N2 C45 126.7(3) . .
C26 N3 C20 121.2(3) . .
C26 N3 C24 112.8(3) . .
C20 N3 C24 124.8(2) . .
C9 N4 C51 120.4(3) . .
C9 N4 C25 111.9(2) . .
C51 N4 C25 124.6(3) . .
C35 N5 C46 121.2(3) . .
C35 N5 C6 112.3(3) . .
C46 N5 C6 125.2(3) . .
C50 N6 C15 112.5(3) . .
C50 N6 C46 120.8(3) . .
C15 N6 C46 124.9(3) . .
C9 N7 C48 122.7(3) . .
C9 N7 C6 113.1(3) . .
C48 N7 C6 124.1(3) . .
C26 N8 C57 120.3(3) . .
C26 N8 C59 112.2(3) . .
C57 N8 C59 125.0(3) . .
C50 N9 C34 121.8(3) . .
C50 N9 C5 112.6(3) . .
C34 N9 C5 125.3(3) . .
C38 N10 C57 120.6(3) . .
C38 N10 C41 113.3(3) . .
C57 N10 C41 125.0(3) . .
C55 N11 C51 121.7(3) . .
C55 N11 C45 112.8(3) . .
C51 N11 C45 124.9(3) . .
C55 N12 C52 122.5(3) . .
C55 N12 C29 112.7(3) . .
C52 N12 C29 124.2(3) . .
C54 N13 C56 113.2(2) . .
C54 N13 C49 123.2(2) . .
C56 N13 C49 123.5(2) . .
C44 N14 C20 120.6(2) . .
C44 N14 C5 113.0(3) . .
C20 N14 C5 125.9(3) . .
C40 N15 C39 120.4(2) . .
C40 N15 C42 111.9(2) . .
C39 N15 C42 124.5(2) . .
C38 N16 C53 121.5(3) . .
C38 N16 C42 112.6(3) . .
C53 N16 C42 125.6(3) . .
C40 N17 C23 121.5(3) . .
C40 N17 C41 112.5(2) . .
C23 N17 C41 125.6(3) . .
C54 N18 C39 122.0(2) . .
C54 N18 C58 112.2(2) . .
C39 N18 C58 123.5(2) . .
C44 N19 C48 121.3(3) . .
C44 N19 C15 113.0(2) . .
C48 N19 C15 125.6(3) . .
C36 N20 C58 112.8(3) . .
C36 N20 C53 121.1(3) . .
C58 N20 C53 125.7(3) . .
C28 N21 C23 121.8(3) . .
C28 N21 C59 112.9(2) . .
C23 N21 C59 125.3(2) . .
C28 N22 C34 120.9(3) . .
C28 N22 C24 112.3(2) . .
C34 N22 C24 126.1(3) . .
C36 N23 C52 119.2(3) . .
C36 N23 C56 112.3(3) . .
C52 N23 C56 125.5(3) . .
C19 N24 C49 121.3(3) . .
C19 N24 C29 112.8(3) . .
C49 N24 C29 124.7(3) . .
O01 N01 O02 126.1(8) . .
O01 N01 O03 114.3(7) . .
O02 N01 O03 119.7(7) . .
O9 C54 N13 125.7(3) . .
O9 C54 N18 125.8(3) . .
N13 C54 N18 108.5(2) . .
N20 C58 N18 112.9(2) . .
N20 C58 C60 113.8(3) . .
N18 C58 C60 111.8(2) . .
N20 C58 C56 103.1(2) . .
N18 C58 C56 102.2(2) . .
C60 C58 C56 112.2(3) . .
N8 C57 N10 114.2(3) . .
N13 C56 N23 113.5(3) . .
N13 C56 C3 112.5(3) . .
N23 C56 C3 113.4(3) . .
N13 C56 C58 102.8(2) . .
N23 C56 C58 102.3(2) . .
C3 C56 C58 111.4(3) . .
O3 C55 N11 125.7(3) . .
O3 C55 N12 125.4(3) . .
N11 C55 N12 108.8(3) . .
N16 C53 N20 113.9(3) . .
N12 C52 N23 113.9(2) . .
N11 C51 N4 113.8(2) . .
O12 C50 N6 125.5(3) . .
O12 C50 N9 125.3(3) . .
N6 C50 N9 109.2(3) . .
N24 C49 N13 113.9(2) . .
N19 C48 N7 114.6(3) . .
N5 C46 N6 114.7(3) . .
N2 C45 N11 112.7(3) . .
N2 C45 C30 113.7(3) . .
N11 C45 C30 112.3(3) . .
N2 C45 C29 103.3(2) . .
N11 C45 C29 102.7(2) . .
C30 C45 C29 111.2(3) . .
O5 C44 N14 125.5(3) . .
O5 C44 N19 125.5(3) . .
N14 C44 N19 108.9(3) . .
C10 C43 C22 113.6(3) . .
N16 C42 N15 112.9(2) . .
N16 C42 C32 112.6(3) . .
N15 C42 C32 113.5(3) . .
N16 C42 C41 102.7(2) . .
N15 C42 C41 102.3(2) . .
C32 C42 C41 111.9(3) . .
N17 C41 N10 112.6(2) . .
N17 C41 C18 113.6(3) . .
N10 C41 C18 112.8(3) . .
N17 C41 C42 102.9(2) . .
N10 C41 C42 102.0(2) . .
C18 C41 C42 111.9(3) . .
O8 C40 N15 126.5(3) . .
O8 C40 N17 124.1(3) . .
N15 C40 N17 109.4(3) . .
N18 C39 N15 114.1(3) . .
O10 C38 N10 126.4(3) . .
O10 C38 N16 125.3(3) . .
N10 C38 N16 108.3(3) . .
C33 C37 C13 112.2(3) . .
O1 C36 N20 125.5(3) . .
O1 C36 N23 125.9(3) . .
N20 C36 N23 108.6(3) . .
O2 C35 N5 125.0(3) . .
O2 C35 N1 126.2(3) . .
N5 C35 N1 108.7(3) . .
N22 C34 N9 115.2(2) . .
C37 C33 C24 110.8(3) . .
C42 C32 C17 111.6(3) . .
C29 C31 C16 111.1(3) . .
C27 C30 C45 111.0(3) . .
N12 C29 N24 112.5(2) . .
N12 C29 C31 112.2(3) . .
N24 C29 C31 113.6(3) . .
N12 C29 C45 102.9(2) . .
N24 C29 C45 102.3(2) . .
C31 C29 C45 112.4(3) . .
O6 C28 N21 125.5(3) . .
O6 C28 N22 125.7(3) . .
N21 C28 N22 108.8(3) . .
C16 C27 C30 112.7(3) . .
O4 C26 N3 126.0(3) . .
O4 C26 N8 124.8(3) . .
N3 C26 N8 109.2(3) . .
N1 C25 N4 112.7(2) . .
N1 C25 C14 112.5(3) . .
N4 C25 C14 113.5(3) . .
N1 C25 C6 102.4(2) . .
N4 C25 C6 102.3(2) . .
C14 C25 C6 112.5(3) . .
N3 C24 N22 112.1(2) . .
N3 C24 C33 113.5(3) . .
N22 C24 C33 112.6(2) . .
N3 C24 C59 102.9(2) . .
N22 C24 C59 103.1(2) . .
C33 C24 C59 111.8(3) . .
N17 C23 N21 115.1(3) . .
C15 C22 C43 111.6(3) . .
C47 C21 C6 110.8(3) . .
N3 C20 N14 114.3(3) . .
O11 C19 N24 126.8(3) . .
O11 C19 N2 124.2(3) . .
N24 C19 N2 109.1(3) . .
C41 C18 C1 110.3(3) . .
C32 C17 C1 113.0(3) . .
C31 C16 C27 112.9(3) . .
N19 C15 N6 112.2(3) . .
N19 C15 C22 112.6(3) . .
N6 C15 C22 114.2(3) . .
N19 C15 C5 102.1(2) . .
N6 C15 C5 102.6(2) . .
C22 C15 C5 112.0(3) . .
C25 C14 C4 111.8(3) . .
C8 C13 C37 113.4(3) . .
N2 C12 N1 114.4(3) . .
C60 C11 C2 112.1(3) . .
C7 C10 C43 113.2(4) . .
O7 C9 N7 125.5(3) . .
O7 C9 N4 124.9(3) . .
N7 C9 N4 109.6(3) . .
C13 C8 C59 111.1(3) . .
C10 C7 C5 110.9(3) . .
N7 C6 N5 112.1(2) . .
N7 C6 C21 112.6(3) . .
N5 C6 C21 113.7(3) . .
N7 C6 C25 102.4(2) . .
N5 C6 C25 102.7(2) . .
C21 C6 C25 112.3(3) . .
N9 C5 N14 112.1(3) . .
N9 C5 C7 113.9(3) . .
N14 C5 C7 112.9(3) . .
N9 C5 C15 102.4(2) . .
N14 C5 C15 102.2(2) . .
C7 C5 C15 112.2(3) . .
C47 C4 C14 113.6(3) . .
C2 C3 C56 111.6(3) . .
C3 C2 C11 113.1(3) . .
C18 C1 C17 111.8(3) . .
N21 C59 N8 112.4(2) . .
N21 C59 C8 112.5(3) . .
N8 C59 C8 113.1(3) . .
N21 C59 C24 102.8(2) . .
N8 C59 C24 102.7(2) . .
C8 C59 C24 112.5(3) . .
C11 C60 C58 111.0(3) . .
C21 C47 C4 112.6(3) . .
Cl5 Cl5' Cd2' 103.3(5) . .
Cl5 Cl5' Cd2 85.5(4) . .
Cd2' Cl5' Cd2 22.0(3) . .
Cd2 Cd2' Cl6 102.0(8) . .
Cd2 Cd2' Cl5' 102.7(8) . .
Cl6 Cd2' Cl5' 132.9(5) . .
Cd2 Cd2' Cl5 84.6(7) . .
Cl6 Cd2' Cl5 126.6(4) . .
Cl5' Cd2' Cl5 22.5(2) . .
Cd2 Cd2' Cl7 68.4(5) . .
Cl6 Cd2' Cl7 114.6(4) . .
Cl5' Cd2' Cl7 111.6(4) . .
Cl5 Cd2' Cl7 116.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O5 2.338(2) 4_575
Tb1 O1W 2.348(2) .
Tb1 O3W 2.357(2) .
Tb1 O5W 2.365(3) .
Tb1 O7 2.386(2) 4_575
Tb1 O9 2.407(2) .
Tb1 O2W 2.412(2) .
Tb1 O4W 2.430(3) .
Cd1 Cl1 2.4230(18) .
Cd1 Cl2 2.4492(15) .
Cd1 Cl4 2.4577(9) .
Cd1 Cl3 2.4684(10) .
Cd2 Cd2' 0.952(10) .
Cd2 Cl8 2.4100(16) .
Cd2 Cl6 2.4581(16) .
Cd2 Cl7 2.4690(18) .
Cd2 Cl5' 2.475(4) .
Cd2 Cl5 2.591(5) .
Cl5 Cl5' 0.981(7) .
Cl5 Cd2' 2.500(12) .
Cl6 Cd2' 2.076(11) .
Cl7 Cd2' 2.655(9) .
O1 C36 1.215(4) .
O2 C35 1.225(4) .
O3 C55 1.235(4) .
O4 C26 1.232(4) .
O5 C44 1.218(4) .
O5 Tb1 2.338(2) 4_576
O6 C28 1.219(4) .
O7 C9 1.232(4) .
O7 Tb1 2.386(2) 4_576
O8 C40 1.235(4) .
O9 C54 1.229(4) .
O10 C38 1.216(4) .
O11 C19 1.228(4) .
O12 C50 1.230(4) .
N1 C35 1.368(4) .
N1 C25 1.450(4) .
N1 C12 1.451(4) .
N2 C19 1.368(4) .
N2 C12 1.447(4) .
N2 C45 1.448(4) .
N3 C26 1.361(4) .
N3 C20 1.437(4) .
N3 C24 1.457(4) .
N4 C9 1.357(4) .
N4 C51 1.457(4) .
N4 C25 1.473(4) .
N5 C35 1.365(4) .
N5 C46 1.454(4) .
N5 C6 1.462(4) .
N6 C50 1.366(4) .
N6 C15 1.457(4) .
N6 C46 1.457(4) .
N7 C9 1.349(4) .
N7 C48 1.450(4) .
N7 C6 1.454(4) .
N8 C26 1.361(4) .
N8 C57 1.442(4) .
N8 C59 1.471(4) .
N9 C50 1.369(4) .
N9 C34 1.454(4) .
N9 C5 1.459(4) .
N10 C38 1.361(4) .
N10 C57 1.445(4) .
N10 C41 1.460(4) .
N11 C55 1.366(4) .
N11 C51 1.442(4) .
N11 C45 1.462(4) .
N12 C55 1.366(4) .
N12 C52 1.433(4) .
N12 C29 1.461(4) .
N13 C54 1.360(4) .
N13 C56 1.454(4) .
N13 C49 1.458(4) .
N14 C44 1.355(4) .
N14 C20 1.459(4) .
N14 C5 1.464(4) .
N15 C40 1.361(4) .
N15 C39 1.454(4) .
N15 C42 1.474(4) .
N16 C38 1.372(4) .
N16 C53 1.449(4) .
N16 C42 1.455(4) .
N17 C40 1.369(4) .
N17 C23 1.439(4) .
N17 C41 1.453(4) .
N18 C54 1.368(4) .
N18 C39 1.454(4) .
N18 C58 1.470(4) .
N19 C44 1.363(4) .
N19 C48 1.444(4) .
N19 C15 1.455(4) .
N20 C36 1.363(4) .
N20 C58 1.446(4) .
N20 C53 1.453(4) .
N21 C28 1.366(4) .
N21 C23 1.445(4) .
N21 C59 1.458(4) .
N22 C28 1.369(4) .
N22 C34 1.451(4) .
N22 C24 1.461(4) .
N23 C36 1.368(4) .
N23 C52 1.458(4) .
N23 C56 1.458(4) .
N24 C19 1.357(4) .
N24 C49 1.453(4) .
N24 C29 1.463(4) .
N01 O01 1.150(10) .
N01 O02 1.165(8) .
N01 O03 1.216(8) .
C58 C60 1.528(4) .
C58 C56 1.571(4) .
C56 C3 1.526(4) .
C45 C30 1.535(4) .
C45 C29 1.575(4) .
C43 C10 1.522(6) .
C43 C22 1.526(6) .
C42 C32 1.517(4) .
C42 C41 1.577(4) .
C41 C18 1.523(4) .
C37 C33 1.521(5) .
C37 C13 1.539(5) .
C33 C24 1.523(4) .
C32 C17 1.528(5) .
C31 C29 1.522(5) .
C31 C16 1.525(5) .
C30 C27 1.532(5) .
C27 C16 1.527(6) .
C25 C14 1.531(4) .
C25 C6 1.576(5) .
C24 C59 1.569(4) .
C22 C15 1.518(5) .
C21 C47 1.521(5) .
C21 C6 1.523(5) .
C18 C1 1.531(5) .
C17 C1 1.535(6) .
C15 C5 1.590(4) .
C14 C4 1.531(5) .
C13 C8 1.522(5) .
C11 C60 1.518(5) .
C11 C2 1.533(6) .
C10 C7 1.509(5) .
C8 C59 1.530(4) .
C7 C5 1.519(5) .
C4 C47 1.530(6) .
C3 C2 1.518(5) .
Cl5' Cd2' 2.085(12) .
