#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:08:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179441 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/38/4333844.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_4333844
loop_
_publ_author_name
'Li-Li Liang'
'Xin-Long Ni'
'Yi Zhao'
'Kai Chen'
'Xin Xiao'
'Yun-Qian Zhang'
'Carl Redshaw'
'Qian-Jiang Zhu'
'Sai-Feng Xue'
'Zhu Tao'
_publ_section_title
;
 Construction of Cucurbit[7]uril Based Tubular Nanochannels Incorporating
 Associated [CdCl4]2- and Lanthanide Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1909
_journal_page_last               1915
_journal_paper_doi               10.1021/ic302145j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'C42 H42 N28 O24 Tb2, (Cd Cl4), 4(Cl), 40(H2 O)'
_chemical_formula_sum            'C42 H142 Cd Cl8 N28 O64 Tb2'
_chemical_formula_weight         2777.68
_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                 97.399(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.969(2)
_cell_length_b                   27.923(4)
_cell_length_c                   20.348(3)
_cell_measurement_temperature    223(2)
_cell_volume                     9561(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1349
_diffrn_reflns_av_sigmaI/netI    0.1162
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72241
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_T_max  0.8225
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_description       prism
_exptl_crystal_F_000             5664
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         4.875
_refine_diff_density_min         -3.295
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         16877
_refine_ls_number_restraints     584
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0950
_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)+(0.1735P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2574
_refine_ls_wR_factor_ref         0.2841
_reflns_number_gt                10812
_reflns_number_total             16877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302145j_si_001_14.cif
_cod_data_source_block           p08
_cod_original_cell_volume        9562(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4333844
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 0.94988(3) 0.286165(18) 0.28658(2) 0.01836(17) Uani 1 1 d U . .
Tb2 Tb 0.47738(3) 0.285321(18) 0.60359(2) 0.01880(18) Uani 1 1 d U . .
Cd1 Cd 0.78524(4) 0.57931(3) 0.55081(5) 0.0373(3) Uani 1 1 d . . .
Cl1 Cl 0.81082(17) 0.62643(12) 0.65242(17) 0.0454(8) Uani 1 1 d . . .
Cl2 Cl 0.90827(17) 0.53483(11) 0.5419(2) 0.0483(9) Uani 1 1 d . . .
Cl3 Cl 0.67020(16) 0.52839(12) 0.56013(18) 0.0452(8) Uani 1 1 d . . .
Cl4 Cl 0.76331(17) 0.62786(13) 0.44953(17) 0.0494(9) Uani 1 1 d . . .
O1W O 0.3974(4) 0.3505(2) 0.6395(4) 0.0289(17) Uani 1 1 d U . .
O2W O 0.8989(5) 0.2111(3) 0.2561(5) 0.041(2) Uani 1 1 d U . .
O3W O 0.8377(4) 0.2774(3) 0.3464(4) 0.0326(18) Uani 1 1 d U . .
O4W O 0.5243(5) 0.2092(3) 0.6336(5) 0.042(2) Uani 1 1 d U . .
O5W O 0.5891(5) 0.2756(3) 0.5446(5) 0.040(2) Uani 1 1 d U . .
O6W O 0.3481(4) 0.2557(3) 0.6096(4) 0.0375(19) Uani 1 1 d U . .
O7W O 0.5763(4) 0.3373(3) 0.6515(4) 0.0365(19) Uani 1 1 d U . .
O8W O 1.0308(5) 0.3500(3) 0.2507(4) 0.0369(19) Uani 1 1 d U . .
O9W O 0.8497(5) 0.3367(3) 0.2396(4) 0.042(2) Uani 1 1 d U . .
O10W O 1.0786(5) 0.2531(3) 0.2800(5) 0.045(2) Uani 1 1 d U . .
C1 C 1.0162(6) 0.2282(3) 0.4407(5) 0.020(2) Uani 1 1 d U . .
C2 C 1.0474(5) 0.1859(3) 0.5363(5) 0.018(2) Uani 1 1 d U . .
H2 H 1.0927 0.1634 0.5433 0.022 Uiso 1 1 calc R . .
C3 C 1.0744(5) 0.2386(3) 0.5492(5) 0.017(2) Uani 1 1 d U . .
H3 H 1.1323 0.2411 0.5636 0.020 Uiso 1 1 calc R . .
C4 C 0.9849(5) 0.2178(3) 0.6219(5) 0.0146(19) Uani 1 1 d U . .
C5 C 1.0811(4) 0.3061(2) 0.4697(5) 0.0206(13) Uani 1 1 d DU . .
H5A H 1.0953 0.3058 0.4245 0.025 Uiso 1 1 calc R . .
H5B H 1.1295 0.3126 0.5000 0.025 Uiso 1 1 calc R . .
C6 C 1.0312(5) 0.3017(3) 0.6271(5) 0.018(2) Uani 1 1 d U . .
H6A H 1.0865 0.3127 0.6347 0.022 Uiso 1 1 calc R . .
H6B H 1.0111 0.3005 0.6701 0.022 Uiso 1 1 calc R . .
C7 C 0.9706(5) 0.3595(3) 0.4249(5) 0.019(2) Uani 1 1 d U . .
C8 C 1.0165(6) 0.3672(3) 0.5382(5) 0.021(2) Uani 1 1 d U . .
H8 H 1.0658 0.3834 0.5580 0.025 Uiso 1 1 calc R . .
C9 C 0.9474(5) 0.4030(3) 0.5184(5) 0.018(2) Uani 1 1 d U . .
H9 H 0.9643 0.4366 0.5263 0.022 Uiso 1 1 calc R . .
C10 C 0.9109(5) 0.3516(3) 0.5986(5) 0.019(2) Uani 1 1 d U . .
C11 C 0.8781(5) 0.4274(3) 0.4058(5) 0.016(2) Uani 1 1 d U . .
H11A H 0.8883 0.4228 0.3599 0.020 Uiso 1 1 calc R . .
H11B H 0.8955 0.4598 0.4193 0.020 Uiso 1 1 calc R . .
C12 C 0.8228(5) 0.4196(4) 0.5713(5) 0.022(2) Uani 1 1 d U . .
H12A H 0.8042 0.4094 0.6128 0.027 Uiso 1 1 calc R . .
H12B H 0.8423 0.4526 0.5775 0.027 Uiso 1 1 calc R . .
C13 C 0.7399(5) 0.4109(3) 0.3553(5) 0.020(2) Uani 1 1 d U . .
C14 C 0.7551(5) 0.4464(4) 0.4598(5) 0.022(2) Uani 1 1 d U . .
H14 H 0.7761 0.4792 0.4684 0.026 Uiso 1 1 calc R . .
C15 C 0.6672(5) 0.4470(3) 0.4323(5) 0.019(2) Uani 1 1 d U . .
H15 H 0.6472 0.4801 0.4253 0.023 Uiso 1 1 calc R . .
C16 C 0.6812(5) 0.4091(3) 0.5314(5) 0.021(2) Uani 1 1 d U . .
C17 C 0.5998(5) 0.4232(4) 0.3184(5) 0.023(2) Uani 1 1 d U . .
H17A H 0.6176 0.4146 0.2760 0.027 Uiso 1 1 calc R . .
H17B H 0.5798 0.4562 0.3146 0.027 Uiso 1 1 calc R . .
C18 C 0.5444(6) 0.4292(4) 0.4867(6) 0.024(2) Uani 1 1 d U . .
H18A H 0.5284 0.4622 0.4752 0.029 Uiso 1 1 calc R . .
H18B H 0.5355 0.4234 0.5327 0.029 Uiso 1 1 calc R . .
C19 C 0.5105(5) 0.3534(3) 0.2923(5) 0.021(2) Uani 1 1 d U . .
C20 C 0.4727(5) 0.4040(3) 0.3726(5) 0.017(2) Uani 1 1 d U . .
H20 H 0.4545 0.4374 0.3636 0.020 Uiso 1 1 calc R . .
C21 C 0.4054(5) 0.3676(3) 0.3536(5) 0.018(2) Uani 1 1 d U . .
H21 H 0.3551 0.3832 0.3350 0.022 Uiso 1 1 calc R . .
C22 C 0.4542(6) 0.3614(4) 0.4629(5) 0.024(2) Uani 1 1 d U . .
C23 C 0.3925(5) 0.3022(3) 0.2653(5) 0.021(2) Uani 1 1 d U . .
H23A H 0.3363 0.3114 0.2603 0.025 Uiso 1 1 calc R . .
H23B H 0.4093 0.3020 0.2210 0.025 Uiso 1 1 calc R . .
C24 C 0.3468(5) 0.3071(3) 0.4249(5) 0.0170(13) Uani 1 1 d U . .
H24A H 0.2956 0.3137 0.3982 0.020 Uiso 1 1 calc R . .
H24B H 0.3378 0.3069 0.4715 0.020 Uiso 1 1 calc R . .
C25 C 0.4421(5) 0.2202(3) 0.2680(5) 0.016(2) Uani 1 1 d U . .
C26 C 0.3526(6) 0.2397(3) 0.3408(5) 0.021(2) Uani 1 1 d U . .
H26 H 0.2950 0.2421 0.3253 0.025 Uiso 1 1 calc R . .
C27 C 0.3801(5) 0.1858(3) 0.3532(5) 0.016(2) Uani 1 1 d U . .
H27 H 0.3351 0.1630 0.3477 0.020 Uiso 1 1 calc R . .
C28 C 0.4110(5) 0.2296(3) 0.4502(5) 0.016(2) Uani 1 1 d U . .
C29 C 0.4679(6) 0.1335(4) 0.2895(5) 0.025(2) Uani 1 1 d U . .
H29A H 0.4847 0.1352 0.2452 0.030 Uiso 1 1 calc R . .
H29B H 0.4263 0.1090 0.2881 0.030 Uiso 1 1 calc R . .
C30 C 0.4369(6) 0.1426(3) 0.4591(5) 0.023(2) Uani 1 1 d U . .
H30A H 0.4353 0.1490 0.5063 0.028 Uiso 1 1 calc R . .
H30B H 0.3954 0.1192 0.4445 0.028 Uiso 1 1 calc R . .
C31 C 0.6106(6) 0.1174(4) 0.3217(6) 0.026(2) Uani 1 1 d U . .
C32 C 0.5264(5) 0.0923(3) 0.3978(5) 0.0150(19) Uani 1 1 d U . .
H32 H 0.4864 0.0664 0.3906 0.018 Uiso 1 1 calc R . .
C33 C 0.6115(5) 0.0726(4) 0.4183(5) 0.022(2) Uani 1 1 d U . .
H33 H 0.6128 0.0372 0.4179 0.027 Uiso 1 1 calc R . .
C34 C 0.5737(7) 0.1197(4) 0.5020(6) 0.033(3) Uani 1 1 d U . .
C35 C 0.7327(6) 0.0731(4) 0.3600(6) 0.026(2) Uani 1 1 d U . .
H35A H 0.7421 0.0802 0.3145 0.032 Uiso 1 1 calc R . .
H35B H 0.7301 0.0382 0.3644 0.032 Uiso 1 1 calc R . .
C36 C 0.6972(6) 0.0725(4) 0.5309(6) 0.026(2) Uani 1 1 d U . .
H36A H 0.6879 0.0801 0.5762 0.031 Uiso 1 1 calc R . .
H36B H 0.6982 0.0375 0.5267 0.031 Uiso 1 1 calc R . .
C37 C 0.8555(6) 0.1192(4) 0.3869(6) 0.024(2) Uani 1 1 d U . .
C38 C 0.8182(5) 0.0712(4) 0.4702(5) 0.022(2) Uani 1 1 d U . .
H38 H 0.8170 0.0358 0.4701 0.027 Uiso 1 1 calc R . .
C39 C 0.9054(6) 0.0918(4) 0.4923(5) 0.024(2) Uani 1 1 d U . .
H39 H 0.9462 0.0664 0.4995 0.029 Uiso 1 1 calc R . .
C40 C 0.8196(6) 0.1150(4) 0.5681(5) 0.022(2) Uani 1 1 d U . .
C41 C 0.9929(5) 0.1428(3) 0.4296(5) 0.022(2) Uani 1 1 d U . .
H41A H 0.9952 0.1501 0.3828 0.027 Uiso 1 1 calc R . .
H41B H 1.0337 0.1186 0.4433 0.027 Uiso 1 1 calc R . .
C42 C 0.9620(6) 0.1320(4) 0.5995(5) 0.023(2) Uani 1 1 d U . .
H42A H 0.9458 0.1331 0.6440 0.028 Uiso 1 1 calc R . .
H42B H 1.0046 0.1083 0.5999 0.028 Uiso 1 1 calc R . .
Cl5 Cl 0.74414(16) 0.90525(10) 0.4542(2) 0.0571(11) Uani 1 1 d . . .
Cl6 Cl 0.4626(2) 0.45404(15) 0.6438(2) 0.0689(11) Uani 1 1 d . . .
Cl7 Cl 0.7798(3) 0.7695(3) 0.8019(2) 0.138(3) Uani 1 1 d . . .
Cl8 Cl 0.3778(11) 0.7837(4) 0.6808(8) 0.153(7) Uani 0.50 1 d P A 1
Cl8' Cl 0.4108(6) 0.7411(7) 0.5986(5) 0.156(7) Uani 0.50 1 d P B 2
N1 N 1.0108(4) 0.1859(3) 0.4686(4) 0.0158(17) Uani 1 1 d U . .
N2 N 1.0519(4) 0.2594(2) 0.4844(4) 0.0190(13) Uani 1 1 d DU . .
N3 N 0.9919(4) 0.1784(3) 0.5835(4) 0.0205(18) Uani 1 1 d U . .
N4 N 1.0288(4) 0.2544(3) 0.5993(4) 0.0187(17) Uani 1 1 d U . .
N5 N 1.0253(4) 0.3444(2) 0.4750(4) 0.0200(13) Uani 1 1 d DU . .
N6 N 0.9241(5) 0.3929(3) 0.4480(4) 0.0214(18) Uani 1 1 d U . .
N7 N 0.9841(5) 0.3362(3) 0.5844(4) 0.0212(18) Uani 1 1 d U . .
N8 N 0.8880(4) 0.3891(3) 0.5586(4) 0.0185(17) Uani 1 1 d U . .
N9 N 0.7918(5) 0.4231(3) 0.4089(5) 0.027(2) Uani 1 1 d U . .
N10 N 0.6658(5) 0.4213(3) 0.3691(4) 0.0244(19) Uani 1 1 d U . .
N11 N 0.7580(4) 0.4190(3) 0.5203(4) 0.0192(18) Uani 1 1 d U . .
N12 N 0.6292(4) 0.4231(3) 0.4808(4) 0.0171(17) Uani 1 1 d U . .
N13 N 0.5321(5) 0.3900(3) 0.3311(4) 0.0209(18) Uani 1 1 d U . .
N14 N 0.4386(4) 0.3386(3) 0.3054(4) 0.0185(17) Uani 1 1 d U . .
N15 N 0.4957(4) 0.3957(3) 0.4426(4) 0.0187(17) Uani 1 1 d U . .
N16 N 0.3995(4) 0.3444(3) 0.4154(4) 0.0178(12) Uani 1 1 d U . .
N17 N 0.3995(4) 0.2549(3) 0.2913(4) 0.0190(18) Uani 1 1 d U . .
N18 N 0.4342(4) 0.1791(3) 0.3043(4) 0.0192(18) Uani 1 1 d U . .
N19 N 0.3729(4) 0.2603(3) 0.4081(4) 0.0173(12) Uani 1 1 d U . .
N20 N 0.4203(5) 0.1874(3) 0.4214(5) 0.026(2) Uani 1 1 d U . .
N21 N 0.5352(5) 0.1184(3) 0.3363(4) 0.0218(18) Uani 1 1 d U . .
N22 N 0.6576(5) 0.0928(3) 0.3704(4) 0.0214(18) Uani 1 1 d U . .
N23 N 0.5130(5) 0.1227(3) 0.4506(5) 0.026(2) Uani 1 1 d U . .
N24 N 0.6312(5) 0.0916(3) 0.4842(4) 0.0245(19) Uani 1 1 d U . .
N25 N 0.8000(5) 0.0907(3) 0.4053(5) 0.028(2) Uani 1 1 d U . .
N26 N 0.9165(5) 0.1232(3) 0.4365(4) 0.0241(19) Uani 1 1 d U . .
N27 N 0.7732(5) 0.0916(3) 0.5194(4) 0.0229(19) Uani 1 1 d U . .
N28 N 0.8950(5) 0.1174(3) 0.5526(5) 0.026(2) Uani 1 1 d U . .
O1 O 0.9917(4) 0.2383(2) 0.3814(4) 0.0246(16) Uani 1 1 d U . .
O2 O 0.9659(4) 0.3458(3) 0.3665(4) 0.0289(17) Uani 1 1 d U . .
O3 O 0.7552(4) 0.3933(3) 0.3038(4) 0.0337(18) Uani 1 1 d U . .
O4 O 0.5482(4) 0.3358(3) 0.2511(4) 0.0298(17) Uani 1 1 d U . .
O5 O 0.4815(4) 0.2232(2) 0.2224(4) 0.0217(15) Uani 1 1 d U . .
O6 O 0.6343(5) 0.1363(3) 0.2727(4) 0.039(2) Uani 1 1 d U . .
O7 O 0.8568(4) 0.1380(3) 0.3329(4) 0.0358(19) Uani 1 1 d U . .
O8 O 0.9457(4) 0.2206(2) 0.6677(4) 0.0219(15) Uani 1 1 d U . .
O9 O 0.8724(4) 0.3321(2) 0.6391(4) 0.0274(16) Uani 1 1 d U . .
O10 O 0.6665(4) 0.3924(3) 0.5844(4) 0.0329(18) Uani 1 1 d U . .
O11 O 0.4612(4) 0.3445(3) 0.5224(4) 0.0293(17) Uani 1 1 d U . .
O12 O 0.4354(4) 0.2382(2) 0.5086(4) 0.0251(16) Uani 1 1 d U . .
O13 O 0.5744(5) 0.1395(3) 0.5578(4) 0.040(2) Uani 1 1 d U . .
O14 O 0.7969(5) 0.1348(3) 0.6162(4) 0.042(2) Uani 1 1 d U . .
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Tb1 O9W 82.2(3) . .
O2 Tb1 O2W 147.4(3) . .
O9W Tb1 O2W 102.2(3) . .
O2 Tb1 O1 80.8(2) . .
O9W Tb1 O1 143.4(3) . .
O2W Tb1 O1 76.8(3) . .
O2 Tb1 O10W 106.9(3) . .
O9W Tb1 O10W 147.0(3) . .
O2W Tb1 O10W 87.0(3) . .
O1 Tb1 O10W 69.5(3) . .
O2 Tb1 O3W 75.3(3) . .
O9W Tb1 O3W 71.6(3) . .
O2W Tb1 O3W 75.6(3) . .
O1 Tb1 O3W 72.8(2) . .
O10W Tb1 O3W 141.2(3) . .
O2 Tb1 O8 138.0(2) . 4_565
O9W Tb1 O8 73.2(3) . 4_565
O2W Tb1 O8 72.5(3) . 4_565
O1 Tb1 O8 137.2(2) . 4_565
O10W Tb1 O8 79.8(3) . 4_565
O3W Tb1 O8 125.2(2) . 4_565
O2 Tb1 O8W 70.3(3) . .
O9W Tb1 O8W 80.9(3) . .
O2W Tb1 O8W 142.3(3) . .
O1 Tb1 O8W 122.5(2) . .
O10W Tb1 O8W 73.1(3) . .
O3W Tb1 O8W 138.3(3) . .
O8 Tb1 O8W 72.6(2) 4_565 .
O4W Tb2 O11 147.3(3) . .
O4W Tb2 O7W 104.8(3) . .
O11 Tb2 O7W 82.4(3) . .
O4W Tb2 O6W 87.4(3) . .
O11 Tb2 O6W 105.0(3) . .
O7W Tb2 O6W 145.0(3) . .
O4W Tb2 O12 76.3(3) . .
O11 Tb2 O12 79.6(2) . .
O7W Tb2 O12 144.1(3) . .
O6W Tb2 O12 70.4(3) . .
O4W Tb2 O5W 76.1(3) . .
O11 Tb2 O5W 75.7(3) . .
O7W Tb2 O5W 72.9(3) . .
O6W Tb2 O5W 142.1(3) . .
O12 Tb2 O5W 72.6(3) . .
O4W Tb2 O5 71.5(3) . 4_566
O11 Tb2 O5 139.8(2) . 4_566
O7W Tb2 O5 73.6(3) . 4_566
O6W Tb2 O5 79.7(3) . 4_566
O12 Tb2 O5 136.6(2) . 4_566
O5W Tb2 O5 124.6(3) . 4_566
O4W Tb2 O1W 142.1(3) . .
O11 Tb2 O1W 70.3(3) . .
O7W Tb2 O1W 79.0(3) . .
O6W Tb2 O1W 71.9(3) . .
O12 Tb2 O1W 122.6(2) . .
O5W Tb2 O1W 138.1(3) . .
O5 Tb2 O1W 73.7(2) 4_566 .
Cl1 Cd1 Cl3 107.73(12) . .
Cl1 Cd1 Cl4 113.85(13) . .
Cl3 Cd1 Cl4 110.52(11) . .
Cl1 Cd1 Cl2 105.96(11) . .
Cl3 Cd1 Cl2 114.01(11) . .
Cl4 Cd1 Cl2 104.81(13) . .
O1 C1 N1 125.5(9) . .
O1 C1 N2 124.1(9) . .
N1 C1 N2 110.5(9) . .
N1 C2 N3 113.5(7) . .
N1 C2 C3 104.2(7) . .
N3 C2 C3 103.2(8) . .
N1 C2 H2 111.8 . .
N3 C2 H2 111.8 . .
C3 C2 H2 111.8 . .
N4 C3 N2 115.0(7) . .
N4 C3 C2 103.8(8) . .
N2 C3 C2 100.8(7) . .
N4 C3 H3 112.1 . .
N2 C3 H3 112.1 . .
C2 C3 H3 112.1 . .
O8 C4 N3 126.0(9) . .
O8 C4 N4 125.5(9) . .
N3 C4 N4 108.5(9) . .
N2 C5 N5 114.2(6) . .
N2 C5 H5A 108.7 . .
N5 C5 H5A 108.7 . .
N2 C5 H5B 108.7 . .
N5 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
N4 C6 N7 112.7(8) . .
N4 C6 H6A 109.1 . .
N7 C6 H6A 109.1 . .
N4 C6 H6B 109.1 . .
N7 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
O2 C7 N6 125.4(9) . .
O2 C7 N5 125.3(9) . .
N6 C7 N5 109.3(9) . .
N7 C8 N5 113.8(8) . .
N7 C8 C9 102.5(8) . .
N5 C8 C9 102.3(7) . .
N7 C8 H8 112.5 . .
N5 C8 H8 112.5 . .
C9 C8 H8 112.5 . .
N8 C9 N6 112.7(7) . .
N8 C9 C8 104.0(8) . .
N6 C9 C8 103.3(8) . .
N8 C9 H9 112.1 . .
N6 C9 H9 112.1 . .
C8 C9 H9 112.1 . .
O9 C10 N8 127.3(9) . .
O9 C10 N7 124.5(9) . .
N8 C10 N7 108.1(9) . .
N6 C11 N9 112.4(8) . .
N6 C11 H11A 109.1 . .
N9 C11 H11A 109.1 . .
N6 C11 H11B 109.1 . .
N9 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
N11 C12 N8 113.7(8) . .
N11 C12 H12A 108.8 . .
N8 C12 H12A 108.8 . .
N11 C12 H12B 108.8 . .
N8 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
O3 C13 N10 125.0(9) . .
O3 C13 N9 127.3(9) . .
N10 C13 N9 107.7(9) . .
N9 C14 N11 113.9(8) . .
N9 C14 C15 103.5(8) . .
N11 C14 C15 104.0(8) . .
N9 C14 H14 111.6 . .
N11 C14 H14 111.6 . .
C15 C14 H14 111.6 . .
N12 C15 N10 115.1(8) . .
N12 C15 C14 104.6(8) . .
N10 C15 C14 102.8(8) . .
N12 C15 H15 111.3 . .
N10 C15 H15 111.3 . .
C14 C15 H15 111.3 . .
O10 C16 N12 127.0(9) . .
O10 C16 N11 121.5(9) . .
N12 C16 N11 111.2(9) . .
N10 C17 N13 113.2(8) . .
N10 C17 H17A 108.9 . .
N13 C17 H17A 108.9 . .
N10 C17 H17B 108.9 . .
N13 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
N12 C18 N15 110.9(8) . .
N12 C18 H18A 109.5 . .
N15 C18 H18A 109.5 . .
N12 C18 H18B 109.5 . .
N15 C18 H18B 109.5 . .
H18A C18 H18B 108.1 . .
O4 C19 N13 126.5(9) . .
O4 C19 N14 125.5(9) . .
N13 C19 N14 108.0(9) . .
N15 C20 N13 114.3(7) . .
N15 C20 C21 103.7(8) . .
N13 C20 C21 102.9(8) . .
N15 C20 H20 111.8 . .
N13 C20 H20 111.8 . .
C21 C20 H20 111.8 . .
N16 C21 N14 115.0(8) . .
N16 C21 C20 102.3(7) . .
N14 C21 C20 101.5(8) . .
N16 C21 H21 112.4 . .
N14 C21 H21 112.4 . .
C20 C21 H21 112.4 . .
N15 C22 O11 125.8(9) . .
N15 C22 N16 112.9(9) . .
O11 C22 N16 121.3(9) . .
N17 C23 N14 115.1(8) . .
N17 C23 H23A 108.5 . .
N14 C23 H23A 108.5 . .
N17 C23 H23B 108.5 . .
N14 C23 H23B 108.5 . .
H23A C23 H23B 107.5 . .
N16 C24 N19 114.9(8) . .
N16 C24 H24A 108.5 . .
N19 C24 H24A 108.5 . .
N16 C24 H24B 108.5 . .
N19 C24 H24B 108.5 . .
H24A C24 H24B 107.5 . .
O5 C25 N17 126.9(9) . .
O5 C25 N18 124.5(9) . .
N17 C25 N18 108.7(9) . .
N17 C26 N19 116.9(8) . .
N17 C26 C27 102.5(8) . .
N19 C26 C27 101.1(7) . .
N17 C26 H26 111.8 . .
N19 C26 H26 111.8 . .
C27 C26 H26 111.8 . .
N18 C27 N20 113.2(7) . .
N18 C27 C26 102.3(8) . .
N20 C27 C26 102.3(7) . .
N18 C27 H27 112.7 . .
N20 C27 H27 112.7 . .
C26 C27 H27 112.7 . .
O12 C28 N19 125.2(9) . .
O12 C28 N20 123.5(9) . .
N19 C28 N20 111.3(9) . .
N18 C29 N21 114.6(8) . .
N18 C29 H29A 108.6 . .
N21 C29 H29A 108.6 . .
N18 C29 H29B 108.6 . .
N21 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
N23 C30 N20 112.4(9) . .
N23 C30 H30A 109.1 . .
N20 C30 H30A 109.1 . .
N23 C30 H30B 109.1 . .
N20 C30 H30B 109.1 . .
H30A C30 H30B 107.9 . .
O6 C31 N21 125.7(10) . .
O6 C31 N22 125.1(10) . .
N21 C31 N22 109.3(10) . .
N23 C32 N21 113.1(8) . .
N23 C32 C33 104.2(7) . .
N21 C32 C33 102.2(7) . .
N23 C32 H32 112.2 . .
N21 C32 H32 112.2 . .
C33 C32 H32 112.2 . .
N22 C33 N24 113.8(8) . .
N22 C33 C32 104.4(8) . .
N24 C33 C32 102.4(8) . .
N22 C33 H33 111.9 . .
N24 C33 H33 111.9 . .
C32 C33 H33 111.9 . .
O13 C34 N24 125.2(10) . .
O13 C34 N23 125.4(10) . .
N24 C34 N23 109.4(10) . .
N22 C35 N25 114.6(9) . .
N22 C35 H35A 108.6 . .
N25 C35 H35A 108.6 . .
N22 C35 H35B 108.6 . .
N25 C35 H35B 108.6 . .
H35A C35 H35B 107.6 . .
N27 C36 N24 112.5(9) . .
N27 C36 H36A 109.1 . .
N24 C36 H36A 109.1 . .
N27 C36 H36B 109.1 . .
N24 C36 H36B 109.1 . .
H36A C36 H36B 107.8 . .
O7 C37 N25 127.6(10) . .
O7 C37 N26 122.3(10) . .
N25 C37 N26 110.0(9) . .
N25 C38 N27 114.7(8) . .
N25 C38 C39 101.8(8) . .
N27 C38 C39 102.4(8) . .
N25 C38 H38 112.3 . .
N27 C38 H38 112.3 . .
C39 C38 H38 112.3 . .
N28 C39 N26 113.8(8) . .
N28 C39 C38 101.9(8) . .
N26 C39 C38 101.8(8) . .
N28 C39 H39 112.8 . .
N26 C39 H39 112.8 . .
C38 C39 H39 112.8 . .
O14 C40 N27 126.1(9) . .
O14 C40 N28 124.4(9) . .
N27 C40 N28 109.2(9) . .
N26 C41 N1 113.0(8) . .
N26 C41 H41A 109.0 . .
N1 C41 H41A 109.0 . .
N26 C41 H41B 109.0 . .
N1 C41 H41B 109.0 . .
H41A C41 H41B 107.8 . .
N3 C42 N28 111.9(8) . .
N3 C42 H42A 109.2 . .
N28 C42 H42A 109.2 . .
N3 C42 H42B 109.2 . .
N28 C42 H42B 109.2 . .
H42A C42 H42B 107.9 . .
C1 N1 C2 111.5(8) . .
C1 N1 C41 121.9(9) . .
C2 N1 C41 123.9(8) . .
C1 N2 C5 126.3(8) . .
C1 N2 C3 112.9(7) . .
C5 N2 C3 119.7(7) . .
C4 N3 C42 122.4(9) . .
C4 N3 C2 112.0(8) . .
C42 N3 C2 124.0(8) . .
C4 N4 C3 112.0(8) . .
C4 N4 C6 122.6(9) . .
C3 N4 C6 125.2(8) . .
C7 N5 C5 124.6(8) . .
C7 N5 C8 112.8(7) . .
C5 N5 C8 122.2(8) . .
C7 N6 C11 123.4(9) . .
C7 N6 C9 112.2(8) . .
C11 N6 C9 120.6(8) . .
C10 N7 C8 112.3(8) . .
C10 N7 C6 121.2(9) . .
C8 N7 C6 124.0(8) . .
C10 N8 C9 112.7(8) . .
C10 N8 C12 120.9(9) . .
C9 N8 C12 123.7(8) . .
C13 N9 C14 113.5(8) . .
C13 N9 C11 122.0(9) . .
C14 N9 C11 121.3(8) . .
C13 N10 C17 121.6(9) . .
C13 N10 C15 112.0(8) . .
C17 N10 C15 122.5(8) . .
C16 N11 C12 123.0(9) . .
C16 N11 C14 108.5(7) . .
C12 N11 C14 123.9(8) . .
C16 N12 C15 111.3(8) . .
C16 N12 C18 122.1(9) . .
C15 N12 C18 122.9(8) . .
C19 N13 C20 113.5(8) . .
C19 N13 C17 122.0(9) . .
C20 N13 C17 122.0(8) . .
C19 N14 C21 114.0(8) . .
C19 N14 C23 122.4(9) . .
C21 N14 C23 122.7(8) . .
C22 N15 C20 110.2(8) . .
C22 N15 C18 124.3(9) . .
C20 N15 C18 123.9(8) . .
C22 N16 C24 124.0(9) . .
C22 N16 C21 110.7(8) . .
C24 N16 C21 125.2(8) . .
C25 N17 C23 124.5(9) . .
C25 N17 C26 114.4(8) . .
C23 N17 C26 120.8(8) . .
C25 N18 C29 123.6(9) . .
C25 N18 C27 111.9(8) . .
C29 N18 C27 124.1(8) . .
C28 N19 C24 125.1(8) . .
C28 N19 C26 112.6(8) . .
C24 N19 C26 122.1(7) . .
C28 N20 C27 112.1(8) . .
C28 N20 C30 123.1(9) . .
C27 N20 C30 120.0(8) . .
C31 N21 C29 123.3(9) . .
C31 N21 C32 112.3(8) . .
C29 N21 C32 122.9(8) . .
C31 N22 C35 122.1(9) . .
C31 N22 C33 111.6(8) . .
C35 N22 C33 121.5(8) . .
C34 N23 C32 111.4(8) . .
C34 N23 C30 122.0(9) . .
C32 N23 C30 124.1(8) . .
C34 N24 C33 112.2(8) . .
C34 N24 C36 124.0(10) . .
C33 N24 C36 122.1(8) . .
C37 N25 C38 114.5(8) . .
C37 N25 C35 123.5(9) . .
C38 N25 C35 121.0(9) . .
C37 N26 C41 125.0(9) . .
C37 N26 C39 111.5(8) . .
C41 N26 C39 120.8(8) . .
C40 N27 C36 120.5(9) . .
C40 N27 C38 112.8(8) . .
C36 N27 C38 121.9(8) . .
C40 N28 C42 122.9(9) . .
C40 N28 C39 113.2(8) . .
C42 N28 C39 121.8(8) . .
C1 O1 Tb1 158.7(7) . .
C7 O2 Tb1 151.6(7) . .
C25 O5 Tb2 143.9(6) . 4_565
C4 O8 Tb1 144.4(6) . 4_566
C22 O11 Tb2 156.0(7) . .
C28 O12 Tb2 157.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O2 2.319(7) .
Tb1 O9W 2.319(8) .
Tb1 O2W 2.321(8) .
Tb1 O1 2.379(7) .
Tb1 O10W 2.390(8) .
Tb1 O3W 2.400(8) .
Tb1 O8 2.419(8) 4_565
Tb1 O8W 2.421(8) .
Tb2 O4W 2.323(8) .
Tb2 O11 2.327(7) .
Tb2 O7W 2.336(8) .
Tb2 O6W 2.363(8) .
Tb2 O12 2.370(7) .
Tb2 O5W 2.387(9) .
Tb2 O5 2.421(8) 4_566
Tb2 O1W 2.438(7) .
Cd1 Cl1 2.442(3) .
Cd1 Cl3 2.442(3) .
Cd1 Cl4 2.455(4) .
Cd1 Cl2 2.456(3) .
C1 O1 1.258(12) .
C1 N1 1.319(12) .
C1 N2 1.331(12) .
C2 N1 1.435(12) .
C2 N3 1.445(13) .
C2 C3 1.553(13) .
C2 H2 0.9900 .
C3 N4 1.426(13) .
C3 N2 1.448(12) .
C3 H3 0.9900 .
C4 O8 1.215(12) .
C4 N3 1.364(12) .
C4 N4 1.378(12) .
C5 N2 1.4397(10) .
C5 N5 1.4402(10) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.436(12) .
C6 N7 1.463(12) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.242(12) .
C7 N6 1.345(13) .
C7 N5 1.355(12) .
C8 N7 1.440(13) .
C8 N5 1.460(13) .
C8 C9 1.553(12) .
C8 H8 0.9900 .
C9 N8 1.430(13) .
C9 N6 1.464(13) .
C9 H9 0.9900 .
C10 O9 1.240(12) .
C10 N8 1.353(12) .
C10 N7 1.381(12) .
C11 N6 1.450(11) .
C11 N9 1.478(12) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.412(12) .
C12 N8 1.447(12) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.216(12) .
C13 N10 1.353(13) .
C13 N9 1.356(12) .
C14 N9 1.432(14) .
C14 N11 1.444(13) .
C14 C15 1.525(13) .
C14 H14 0.9900 .
C15 N12 1.413(13) .
C15 N10 1.471(13) .
C15 H15 0.9900 .
C16 O10 1.231(12) .
C16 N12 1.327(12) .
C16 N11 1.379(12) .
C17 N10 1.423(12) .
C17 N13 1.524(12) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N12 1.469(12) .
C18 N15 1.473(12) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.221(12) .
C19 N13 1.314(12) .
C19 N14 1.346(12) .
C20 N15 1.446(12) .
C20 N13 1.449(13) .
C20 C21 1.542(12) .
C20 H20 0.9900 .
C21 N16 1.429(13) .
C21 N14 1.441(13) .
C21 H21 0.9900 .
C22 N15 1.289(13) .
C22 O11 1.292(13) .
C22 N16 1.338(12) .
C23 N17 1.421(12) .
C23 N14 1.467(12) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.403(12) .
C24 N19 1.435(12) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.215(12) .
C25 N17 1.331(12) .
C25 N18 1.382(12) .
C26 N17 1.427(13) .
C26 N19 1.483(13) .
C26 C27 1.586(13) .
C26 H26 0.9900 .
C27 N18 1.451(13) .
C27 N20 1.467(12) .
C27 H27 0.9900 .
C28 O12 1.230(12) .
C28 N19 1.321(12) .
C28 N20 1.335(13) .
C29 N18 1.443(13) .
C29 N21 1.453(12) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N23 1.436(13) .
C30 N20 1.475(13) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.239(13) .
C31 N21 1.350(13) .
C31 N22 1.375(13) .
C32 N23 1.411(13) .
C32 N21 1.473(12) .
C32 C33 1.551(12) .
C32 H32 0.9900 .
C33 N22 1.440(13) .
C33 N24 1.441(13) .
C33 H33 0.9900 .
C34 O13 1.262(14) .
C34 N24 1.338(14) .
C34 N23 1.371(13) .
C35 N22 1.428(13) .
C35 N25 1.459(12) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N27 1.443(13) .
C36 N24 1.473(12) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.220(13) .
C37 N25 1.322(13) .
C37 N26 1.354(12) .
C38 N25 1.424(13) .
C38 N27 1.450(13) .
C38 C39 1.598(13) .
C38 H38 0.9900 .
C39 N28 1.449(14) .
C39 N26 1.465(13) .
C39 H39 0.9900 .
C40 O14 1.229(13) .
C40 N27 1.353(13) .
C40 N28 1.358(13) .
C41 N26 1.431(12) .
C41 N1 1.454(12) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N3 1.443(13) .
C42 N28 1.448(12) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O5 Tb2 2.421(8) 4_565
O8 Tb1 2.419(8) 4_566
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 877 383 ' '
2 0.000 0.500 1.000 877 383 ' '
3 0.204 0.749 0.444 169 58 ' '
4 0.204 0.751 0.944 169 56 ' '
5 0.796 0.249 0.056 169 57 ' '
6 0.796 0.251 0.556 169 55 ' '
