#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:08:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179441 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/38/4333850.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_4333850
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 Yb2, CdCl4, 4Cl, 39(H2 O)'
_chemical_formula_sum            'C42 H140 Cd Cl8 N28 O63 Yb2'
_chemical_formula_weight         2787.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.958(6)
_cell_angle_beta                 97.300(6)
_cell_angle_gamma                111.598(4)
_cell_formula_units_Z            2
_cell_length_a                   17.025(2)
_cell_length_b                   17.226(2)
_cell_length_c                   20.206(4)
_cell_measurement_temperature    223(2)
_cell_volume                     4761.0(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0852
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50748
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    2.519
_exptl_absorpt_correction_T_max  0.6461
_exptl_absorpt_correction_T_min  0.5495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         5.250
_refine_diff_density_min         -3.229
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         18040
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1464P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2112
_refine_ls_wR_factor_ref         0.2227
_reflns_number_gt                13707
_reflns_number_total             18040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302145j_si_001_20.cif
_cod_data_source_block           p13
_cod_original_cell_volume        4761.0(12)
_cod_database_code               4333850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl5 Cl 0.5738(2) 0.0891(2) -0.10867(18) 0.0598(8) Uani 1 1 d . . .
Cl6 Cl 0.0000 0.5000 0.0000 0.095(2) Uani 1 2 d S . .
Cl7 Cl 0.4371(7) 0.5685(7) 0.1513(5) 0.089(3) Uani 0.50 1 d P A 1
Cl8 Cl 0.3733(7) 0.4922(10) 0.2045(6) 0.114(4) Uani 0.50 1 d P B 2
Cl9 Cl 0.6249(9) 0.5803(9) 0.4061(8) 0.131(4) Uani 0.50 1 d P . .
Cl10 Cl 0.0736(4) 0.8846(4) 0.4961(4) 0.0601(16) Uani 0.50 1 d P . .
Cl11 Cl 0.0968(4) 0.6311(4) 0.3681(4) 0.0618(16) Uani 0.50 1 d P . .
O1W O 0.2769(5) 0.4256(4) -0.0921(3) 0.0357(15) Uani 1 1 d . . .
O2W O 0.2703(4) 0.6995(4) 0.0205(3) 0.0288(13) Uani 1 1 d . . .
O3W O 0.4343(4) 0.6754(5) 0.0226(3) 0.0353(15) Uani 1 1 d . . .
O4W O 0.3456(4) 0.5772(5) 0.4691(3) 0.0361(16) Uani 1 1 d . . .
O5W O 0.1432(4) 0.5155(5) -0.0801(3) 0.0356(15) Uani 1 1 d . . .
O6W O 0.3951(4) 0.5530(5) -0.1281(4) 0.0379(16) Uani 1 1 d . . .
O7W O 0.0993(4) 0.3028(5) 0.3647(4) 0.0388(16) Uani 1 1 d . . .
O8W O 0.2833(5) 0.3256(5) 0.3855(4) 0.0409(17) Uani 1 1 d . . .
O9W O 0.3515(4) 0.4485(5) 0.3317(4) 0.0373(16) Uani 1 1 d . . .
O10W O 0.1364(5) 0.4920(6) 0.4135(4) 0.0485(19) Uani 1 1 d . . .
Yb1 Yb 0.29411(2) 0.57377(2) -0.063228(18) 0.01950(13) Uani 1 1 d . . .
Yb2 Yb 0.23334(2) 0.42881(3) 0.380500(18) 0.02192(13) Uani 1 1 d . . .
Cl1 Cl 0.93742(17) 0.07079(18) 0.07220(18) 0.0533(7) Uani 1 1 d . . .
Cl2 Cl 0.69391(17) 0.0563(2) 0.08442(16) 0.0501(7) Uani 1 1 d . . .
Cl3 Cl 0.91793(17) 0.2552(2) 0.25428(15) 0.0492(7) Uani 1 1 d . . .
Cl4 Cl 0.87198(17) 0.2542(2) 0.04920(17) 0.0518(7) Uani 1 1 d . . .
Cd1 Cd 0.85294(5) 0.15847(5) 0.11453(4) 0.0402(2) Uani 1 1 d . . .
C1 C 0.2571(5) 0.5645(6) 0.0982(4) 0.0198(8) Uani 1 1 d . . .
C2 C 0.1506(5) 0.5263(6) 0.1566(4) 0.0198(8) Uani 1 1 d . . .
H2 H 0.0916 0.5233 0.1406 0.024 Uiso 1 1 calc R . .
C3 C 0.2241(5) 0.6303(6) 0.2101(4) 0.0214(16) Uani 1 1 d . . .
H3 H 0.1993 0.6763 0.2222 0.026 Uiso 1 1 calc R . .
C4 C 0.2179(5) 0.5425(6) 0.2738(4) 0.0198(8) Uani 1 1 d . . .
C5 C 0.3555(5) 0.7361(6) 0.1883(5) 0.0250(18) Uani 1 1 d . . .
H5A H 0.3347 0.7847 0.2072 0.030 Uiso 1 1 calc R . .
H5B H 0.3712 0.7346 0.1429 0.030 Uiso 1 1 calc R . .
C6 C 0.3188(5) 0.7144(6) 0.3507(4) 0.0246(18) Uani 1 1 d . . .
H6A H 0.2996 0.7632 0.3565 0.030 Uiso 1 1 calc R . .
H6B H 0.3109 0.7001 0.3923 0.030 Uiso 1 1 calc R . .
C7 C 0.5105(5) 0.7639(6) 0.2294(5) 0.0263(18) Uani 1 1 d . . .
C8 C 0.4504(5) 0.8145(6) 0.3271(4) 0.0228(17) Uani 1 1 d . . .
H8 H 0.4339 0.8672 0.3416 0.027 Uiso 1 1 calc R . .
C9 C 0.5531(5) 0.8534(6) 0.3629(4) 0.0245(18) Uani 1 1 d . . .
H9 H 0.5852 0.9243 0.3901 0.029 Uiso 1 1 calc R . .
C10 C 0.4764(6) 0.7597(6) 0.4133(4) 0.0273(19) Uani 1 1 d . . .
C11 C 0.6721(5) 0.8498(7) 0.3005(5) 0.0288(11) Uani 1 1 d . . .
H11A H 0.6735 0.8314 0.2481 0.035 Uiso 1 1 calc R . .
H11B H 0.7013 0.9200 0.3299 0.035 Uiso 1 1 calc R . .
C12 C 0.6376(6) 0.8521(7) 0.4755(5) 0.033(2) Uani 1 1 d . . .
H12A H 0.6686 0.9222 0.5007 0.039 Uiso 1 1 calc R . .
H12B H 0.6208 0.8343 0.5138 0.039 Uiso 1 1 calc R . .
C13 C 0.7547(6) 0.7592(6) 0.2927(5) 0.029(2) Uani 1 1 d . . .
C14 C 0.7608(5) 0.8551(6) 0.4146(4) 0.0224(17) Uani 1 1 d . . .
H14 H 0.7906 0.9260 0.4416 0.027 Uiso 1 1 calc R . .
C15 C 0.8269(6) 0.8169(6) 0.4207(4) 0.0247(18) Uani 1 1 d . . .
H15 H 0.8893 0.8687 0.4469 0.030 Uiso 1 1 calc R . .
C16 C 0.7228(6) 0.7679(6) 0.4796(5) 0.029(2) Uani 1 1 d . . .
C17 C 0.8710(6) 0.7120(6) 0.3168(5) 0.0240(18) Uani 1 1 d . . .
H17A H 0.8657 0.6961 0.2635 0.029 Uiso 1 1 calc R . .
H17B H 0.9329 0.7601 0.3485 0.029 Uiso 1 1 calc R . .
C18 C 0.8526(6) 0.7357(6) 0.4973(4) 0.0249(18) Uani 1 1 d . . .
H18A H 0.9157 0.7823 0.5146 0.030 Uiso 1 1 calc R . .
H18B H 0.8374 0.7358 0.5425 0.030 Uiso 1 1 calc R . .
C19 C 0.8203(5) 0.5406(6) 0.2600(4) 0.0198(8) Uani 1 1 d . . .
C20 C 0.8896(5) 0.6288(5) 0.3920(4) 0.0197(16) Uani 1 1 d . . .
H20 H 0.9542 0.6741 0.4164 0.024 Uiso 1 1 calc R . .
C21 C 0.8707(5) 0.5218(6) 0.3620(4) 0.0185(16) Uani 1 1 d . . .
H21 H 0.9257 0.5162 0.3752 0.022 Uiso 1 1 calc R . .
C22 C 0.7979(5) 0.5615(6) 0.4513(4) 0.0178(16) Uani 1 1 d . . .
C23 C 0.8192(4) 0.3859(4) 0.2277(4) 0.0288(11) Uani 1 1 d D . .
H23A H 0.8316 0.3864 0.1818 0.035 Uiso 1 1 calc R . .
H23B H 0.8627 0.3725 0.2517 0.035 Uiso 1 1 calc R . .
C24 C 0.7734(5) 0.3949(6) 0.3909(4) 0.0221(17) Uani 1 1 d . . .
H24A H 0.8212 0.3762 0.3897 0.027 Uiso 1 1 calc R . .
H24B H 0.7555 0.3956 0.4353 0.027 Uiso 1 1 calc R . .
C25 C 0.6622(5) 0.2794(5) 0.1434(4) 0.0192(16) Uani 1 1 d . . .
C26 C 0.7029(5) 0.2642(6) 0.2510(5) 0.0202(16) Uani 1 1 d . . .
H26 H 0.7388 0.2322 0.2574 0.024 Uiso 1 1 calc R . .
C27 C 0.6039(5) 0.1907(6) 0.2017(4) 0.0212(16) Uani 1 1 d . . .
H27 H 0.5931 0.1240 0.1846 0.025 Uiso 1 1 calc R . .
C28 C 0.6116(5) 0.2948(6) 0.3225(4) 0.0242(18) Uani 1 1 d . . .
C29 C 0.5123(5) 0.1430(6) 0.0688(4) 0.0223(17) Uani 1 1 d . . .
H29A H 0.4987 0.0767 0.0543 0.027 Uiso 1 1 calc R . .
H29B H 0.5267 0.1542 0.0269 0.027 Uiso 1 1 calc R . .
C30 C 0.4642(5) 0.1545(6) 0.2425(5) 0.0248(18) Uani 1 1 d . . .
H30A H 0.4560 0.0888 0.2214 0.030 Uiso 1 1 calc R . .
H30B H 0.4547 0.1732 0.2923 0.030 Uiso 1 1 calc R . .
C31 C 0.3942(5) 0.1835(6) 0.0361(5) 0.0261(18) Uani 1 1 d . . .
C32 C 0.3725(5) 0.1045(6) 0.1083(4) 0.0231(17) Uani 1 1 d . . .
H32 H 0.3636 0.0381 0.0888 0.028 Uiso 1 1 calc R . .
C33 C 0.2874(5) 0.1072(5) 0.0814(4) 0.0199(16) Uani 1 1 d . . .
H33 H 0.2377 0.0420 0.0465 0.024 Uiso 1 1 calc R . .
C34 C 0.3343(6) 0.1799(6) 0.2144(5) 0.0246(18) Uani 1 1 d . . .
C35 C 0.2438(5) 0.1620(6) -0.0114(4) 0.0196(16) Uani 1 1 d . . .
H35A H 0.2720 0.1840 -0.0441 0.023 Uiso 1 1 calc R . .
H35B H 0.1966 0.0959 -0.0445 0.023 Uiso 1 1 calc R . .
C36 C 0.1838(5) 0.1481(6) 0.1523(5) 0.0246(17) Uani 1 1 d . . .
H36A H 0.1792 0.1604 0.2031 0.030 Uiso 1 1 calc R . .
H36B H 0.1380 0.0826 0.1151 0.030 Uiso 1 1 calc R . .
C37 C 0.2139(5) 0.3005(6) 0.0169(4) 0.0222(17) Uani 1 1 d . . .
C38 C 0.1346(5) 0.1953(5) 0.0564(4) 0.0193(16) Uani 1 1 d . . .
H38 H 0.0882 0.1281 0.0221 0.023 Uiso 1 1 calc R . .
C39 C 0.0956(5) 0.2668(6) 0.0656(5) 0.0212(17) Uani 1 1 d . . .
H39 H 0.0321 0.2341 0.0339 0.025 Uiso 1 1 calc R . .
C40 C 0.1497(5) 0.2838(6) 0.1857(5) 0.0243(18) Uani 1 1 d . . .
C41 C 0.1370(6) 0.3980(6) 0.0288(4) 0.0241(18) Uani 1 1 d . . .
H41A H 0.1549 0.3993 -0.0151 0.029 Uiso 1 1 calc R . .
H41B H 0.0726 0.3772 0.0152 0.029 Uiso 1 1 calc R . .
C42 C 0.0844(4) 0.3878(4) 0.1852(5) 0.0288(11) Uani 1 1 d D . .
H42A H 0.0278 0.3731 0.1520 0.035 Uiso 1 1 calc R . .
H42B H 0.0753 0.3893 0.2325 0.035 Uiso 1 1 calc R . .
N1 N 0.1818(5) 0.4922(5) 0.0918(4) 0.0236(11) Uani 1 1 d . . .
N2 N 0.2831(5) 0.6440(5) 0.1659(4) 0.0246(15) Uani 1 1 d . . .
N3 N 0.1517(4) 0.4813(4) 0.2036(4) 0.0236(11) Uani 1 1 d D . .
N4 N 0.2615(4) 0.6283(5) 0.2785(3) 0.0190(14) Uani 1 1 d . . .
N5 N 0.4346(4) 0.7648(5) 0.2465(4) 0.0263(16) Uani 1 1 d . . .
N6 N 0.5795(4) 0.8133(5) 0.2983(4) 0.0246(15) Uani 1 1 d . . .
N7 N 0.4108(5) 0.7531(5) 0.3587(4) 0.0267(16) Uani 1 1 d . . .
N8 N 0.5561(4) 0.8167(5) 0.4146(4) 0.0239(15) Uani 1 1 d . . .
N9 N 0.7220(5) 0.8156(5) 0.3338(4) 0.0278(16) Uani 1 1 d . . .
N10 N 0.8113(5) 0.7532(5) 0.3407(4) 0.0286(16) Uani 1 1 d . . .
N11 N 0.6975(5) 0.8168(5) 0.4500(4) 0.0269(16) Uani 1 1 d . . .
N12 N 0.7986(5) 0.7655(5) 0.4625(4) 0.0269(16) Uani 1 1 d . . .
N13 N 0.8518(4) 0.6275(5) 0.3232(3) 0.0200(14) Uani 1 1 d . . .
N14 N 0.8308(4) 0.4796(4) 0.2806(3) 0.0181(13) Uani 1 1 d D . .
N15 N 0.8409(4) 0.6422(5) 0.4464(4) 0.0205(14) Uani 1 1 d . . .
N16 N 0.8085(4) 0.4913(5) 0.4012(4) 0.0208(14) Uani 1 1 d . . .
N17 N 0.7302(3) 0.3098(4) 0.2052(3) 0.0196(14) Uani 1 1 d D . .
N18 N 0.5895(4) 0.2075(5) 0.1377(4) 0.0227(14) Uani 1 1 d . . .
N19 N 0.6975(4) 0.3231(5) 0.3218(4) 0.0239(15) Uani 1 1 d . . .
N20 N 0.5555(4) 0.2183(5) 0.2533(4) 0.0218(14) Uani 1 1 d . . .
N21 N 0.4334(4) 0.1557(5) 0.0786(4) 0.0222(14) Uani 1 1 d . . .
N22 N 0.3106(4) 0.1629(5) 0.0424(4) 0.0220(14) Uani 1 1 d . . .
N23 N 0.3994(4) 0.1573(5) 0.1924(4) 0.0253(15) Uani 1 1 d . . .
N24 N 0.2698(4) 0.1547(5) 0.1517(4) 0.0237(15) Uani 1 1 d . . .
N25 N 0.2036(5) 0.2214(5) 0.0252(4) 0.0246(15) Uani 1 1 d . . .
N26 N 0.1536(5) 0.3281(5) 0.0414(4) 0.0227(15) Uani 1 1 d . . .
N27 N 0.1657(5) 0.2135(5) 0.1344(4) 0.0270(16) Uani 1 1 d . . .
N28 N 0.1084(4) 0.3125(4) 0.1472(4) 0.0198(14) Uani 1 1 d D . .
O1 O 0.2921(4) 0.5578(4) 0.0480(3) 0.0239(12) Uani 1 1 d . . .
O2 O 0.5177(4) 0.7291(5) 0.1667(3) 0.0402(17) Uani 1 1 d . . .
O3 O 0.7355(5) 0.7200(5) 0.2222(3) 0.0404(16) Uani 1 1 d . . .
O4 O 0.7884(4) 0.5209(4) 0.1942(3) 0.0256(13) Uani 1 1 d . . .
O5 O 0.6695(4) 0.3100(4) 0.0969(3) 0.0294(14) Uani 1 1 d . . .
O6 O 0.4248(4) 0.2179(5) -0.0019(4) 0.0363(15) Uani 1 1 d . . .
O7 O 0.2666(4) 0.3349(5) -0.0103(4) 0.0334(14) Uani 1 1 d . . .
O8 O 0.2340(4) 0.5232(4) 0.3231(3) 0.0245(12) Uani 1 1 d . . .
O9 O 0.4599(4) 0.7224(5) 0.4520(4) 0.0402(17) Uani 1 1 d . . .
O10 O 0.6864(4) 0.7355(6) 0.5160(4) 0.0425(17) Uani 1 1 d . . .
O11 O 0.7555(4) 0.5556(4) 0.4960(3) 0.0235(12) Uani 1 1 d . . .
O12 O 0.5884(4) 0.3294(5) 0.3773(3) 0.0319(14) Uani 1 1 d . . .
O13 O 0.3337(4) 0.2149(5) 0.2811(3) 0.0355(15) Uani 1 1 d . . .
O14 O 0.1669(4) 0.3101(4) 0.2535(3) 0.0288(13) 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'
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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
O1W Yb1 O5 146.8(2) . 2_665
O1W Yb1 O3W 104.5(2) . .
O5 Yb1 O3W 81.2(2) 2_665 .
O1W Yb1 O5W 87.9(3) . .
O5 Yb1 O5W 106.0(2) 2_665 .
O3W Yb1 O5W 145.4(2) . .
O1W Yb1 O6W 74.8(2) . .
O5 Yb1 O6W 76.1(2) 2_665 .
O3W Yb1 O6W 72.3(2) . .
O5W Yb1 O6W 142.1(2) . .
O1W Yb1 O4 76.0(2) . 2_665
O5 Yb1 O4 80.68(19) 2_665 2_665
O3W Yb1 O4 144.1(2) . 2_665
O5W Yb1 O4 69.9(2) . 2_665
O6W Yb1 O4 73.3(2) . 2_665
O1W Yb1 O2W 142.5(2) . .
O5 Yb1 O2W 70.4(2) 2_665 .
O3W Yb1 O2W 79.6(2) . .
O5W Yb1 O2W 71.6(2) . .
O6W Yb1 O2W 139.0(2) . .
O4 Yb1 O2W 122.2(2) 2_665 .
O1W Yb1 O1 71.8(2) . .
O5 Yb1 O1 139.4(2) 2_665 .
O3W Yb1 O1 73.64(19) . .
O5W Yb1 O1 80.2(2) . .
O6W Yb1 O1 123.4(2) . .
O4 Yb1 O1 136.37(19) 2_665 .
O2W Yb1 O1 74.00(19) . .
O8W Yb2 O4W 104.8(3) . .
O8W Yb2 O14 80.8(2) . .
O4W Yb2 O14 147.5(2) . .
O8W Yb2 O10W 145.2(2) . .
O4W Yb2 O10W 86.3(3) . .
O14 Yb2 O10W 107.5(3) . .
O8W Yb2 O9W 72.6(2) . .
O4W Yb2 O9W 75.0(2) . .
O14 Yb2 O9W 76.4(2) . .
O10W Yb2 O9W 141.9(2) . .
O8W Yb2 O8 143.6(2) . .
O4W Yb2 O8 76.5(2) . .
O14 Yb2 O8 80.55(19) . .
O10W Yb2 O8 70.8(2) . .
O9W Yb2 O8 72.7(2) . .
O8W Yb2 O7W 79.3(3) . .
O4W Yb2 O7W 142.6(2) . .
O14 Yb2 O7W 69.7(2) . .
O10W Yb2 O7W 72.6(3) . .
O9W Yb2 O7W 138.8(3) . .
O8 Yb2 O7W 122.1(2) . .
O8W Yb2 O11 73.8(2) . 2_666
O4W Yb2 O11 71.52(19) . 2_666
O14 Yb2 O11 138.99(19) . 2_666
O10W Yb2 O11 78.9(2) . 2_666
O9W Yb2 O11 123.6(2) . 2_666
O8 Yb2 O11 136.9(2) . 2_666
O7W Yb2 O11 74.3(2) . 2_666
Cl1 Cd1 Cl3 106.45(10) . .
Cl1 Cd1 Cl2 114.28(9) . .
Cl3 Cd1 Cl2 107.27(10) . .
Cl1 Cd1 Cl4 104.96(10) . .
Cl3 Cd1 Cl4 113.70(10) . .
Cl2 Cd1 Cl4 110.28(10) . .
O1 C1 N2 126.3(7) . .
O1 C1 N1 124.3(8) . .
N2 C1 N1 109.2(7) . .
N3 C2 N1 114.3(6) . .
N3 C2 C3 102.9(6) . .
N1 C2 C3 103.8(6) . .
N3 C2 H2 111.7 . .
N1 C2 H2 111.7 . .
C3 C2 H2 111.7 . .
N2 C3 N4 115.0(6) . .
N2 C3 C2 102.8(6) . .
N4 C3 C2 103.5(6) . .
N2 C3 H3 111.6 . .
N4 C3 H3 111.6 . .
C2 C3 H3 111.6 . .
O8 C4 N4 125.4(7) . .
O8 C4 N3 126.1(7) . .
N4 C4 N3 108.5(6) . .
N2 C5 N5 114.3(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 . .
N7 C6 N4 114.7(7) . .
N7 C6 H6A 108.6 . .
N4 C6 H6A 108.6 . .
N7 C6 H6B 108.6 . .
N4 C6 H6B 108.6 . .
H6A C6 H6B 107.6 . .
O2 C7 N5 127.3(8) . .
O2 C7 N6 125.2(8) . .
N5 C7 N6 107.4(7) . .
N5 C8 N7 114.6(7) . .
N5 C8 C9 103.5(6) . .
N7 C8 C9 103.3(6) . .
N5 C8 H8 111.6 . .
N7 C8 H8 111.6 . .
C9 C8 H8 111.6 . .
N6 C9 N8 115.6(7) . .
N6 C9 C8 103.5(6) . .
N8 C9 C8 102.4(6) . .
N6 C9 H9 111.5 . .
N8 C9 H9 111.5 . .
C8 C9 H9 111.5 . .
O9 C10 N8 128.9(8) . .
O9 C10 N7 123.7(8) . .
N8 C10 N7 107.3(6) . .
N9 C11 N6 113.8(7) . .
N9 C11 H11A 108.8 . .
N6 C11 H11A 108.8 . .
N9 C11 H11B 108.8 . .
N6 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
N11 C12 N8 114.3(7) . .
N11 C12 H12A 108.7 . .
N8 C12 H12A 108.7 . .
N11 C12 H12B 108.7 . .
N8 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
O3 C13 N10 126.2(9) . .
O3 C13 N9 125.2(8) . .
N10 C13 N9 108.6(7) . .
N9 C14 N11 113.5(6) . .
N9 C14 C15 104.2(7) . .
N11 C14 C15 104.1(6) . .
N9 C14 H14 111.5 . .
N11 C14 H14 111.5 . .
C15 C14 H14 111.5 . .
N10 C15 N12 112.8(7) . .
N10 C15 C14 102.4(6) . .
N12 C15 C14 104.5(6) . .
N10 C15 H15 112.2 . .
N12 C15 H15 112.2 . .
C14 C15 H15 112.2 . .
O10 C16 N11 125.0(9) . .
O10 C16 N12 126.4(8) . .
N11 C16 N12 108.5(7) . .
N13 C17 N10 112.7(7) . .
N13 C17 H17A 109.0 . .
N10 C17 H17A 109.0 . .
N13 C17 H17B 109.0 . .
N10 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
N15 C18 N12 113.0(7) . .
N15 C18 H18A 109.0 . .
N12 C18 H18A 109.0 . .
N15 C18 H18B 109.0 . .
N12 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
O4 C19 N14 124.9(8) . .
O4 C19 N13 125.7(7) . .
N14 C19 N13 109.4(6) . .
N13 C20 N15 114.4(6) . .
N13 C20 C21 102.7(6) . .
N15 C20 C21 102.6(6) . .
N13 C20 H20 112.1 . .
N15 C20 H20 112.1 . .
C21 C20 H20 112.1 . .
N14 C21 N16 114.7(6) . .
N14 C21 C20 102.2(5) . .
N16 C21 C20 101.4(6) . .
N14 C21 H21 112.5 . .
N16 C21 H21 112.5 . .
C20 C21 H21 112.5 . .
O11 C22 N16 125.6(7) . .
O11 C22 N15 125.0(7) . .
N16 C22 N15 109.4(7) . .
N17 C23 N14 113.0(5) . .
N17 C23 H23A 109.0 . .
N14 C23 H23A 109.0 . .
N17 C23 H23B 109.0 . .
N14 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
N19 C24 N16 114.3(6) . .
N19 C24 H24A 108.7 . .
N16 C24 H24A 108.7 . .
N19 C24 H24B 108.7 . .
N16 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
O5 C25 N18 126.5(7) . .
O5 C25 N17 124.2(7) . .
N18 C25 N17 109.1(6) . .
N19 C26 N17 115.4(6) . .
N19 C26 C27 103.8(6) . .
N17 C26 C27 101.5(6) . .
N19 C26 H26 111.8 . .
N17 C26 H26 111.8 . .
C27 C26 H26 111.8 . .
N18 C27 N20 114.1(6) . .
N18 C27 C26 104.0(6) . .
N20 C27 C26 103.0(6) . .
N18 C27 H27 111.7 . .
N20 C27 H27 111.7 . .
C26 C27 H27 111.7 . .
O12 C28 N20 124.7(8) . .
O12 C28 N19 125.9(7) . .
N20 C28 N19 109.3(7) . .
N18 C29 N21 112.4(7) . .
N18 C29 H29A 109.1 . .
N21 C29 H29A 109.1 . .
N18 C29 H29B 109.1 . .
N21 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
N23 C30 N20 112.2(6) . .
N23 C30 H30A 109.2 . .
N20 C30 H30A 109.2 . .
N23 C30 H30B 109.2 . .
N20 C30 H30B 109.2 . .
H30A C30 H30B 107.9 . .
O6 C31 N21 127.5(8) . .
O6 C31 N22 125.5(8) . .
N21 C31 N22 107.0(6) . .
N21 C32 N23 112.3(6) . .
N21 C32 C33 103.6(6) . .
N23 C32 C33 104.6(7) . .
N21 C32 H32 111.9 . .
N23 C32 H32 111.9 . .
C33 C32 H32 111.9 . .
N22 C33 N24 114.0(6) . .
N22 C33 C32 103.5(6) . .
N24 C33 C32 104.1(6) . .
N22 C33 H33 111.6 . .
N24 C33 H33 111.6 . .
C32 C33 H33 111.6 . .
O13 C34 N24 125.8(8) . .
O13 C34 N23 124.6(7) . .
N24 C34 N23 109.6(7) . .
N25 C35 N22 113.7(6) . .
N25 C35 H35A 108.8 . .
N22 C35 H35A 108.8 . .
N25 C35 H35B 108.8 . .
N22 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
N24 C36 N27 113.7(6) . .
N24 C36 H36A 108.8 . .
N27 C36 H36A 108.8 . .
N24 C36 H36B 108.8 . .
N27 C36 H36B 108.8 . .
H36A C36 H36B 107.7 . .
O7 C37 N26 127.3(7) . .
O7 C37 N25 124.3(8) . .
N26 C37 N25 108.4(7) . .
N25 C38 N27 114.4(6) . .
N25 C38 C39 104.8(6) . .
N27 C38 C39 103.4(6) . .
N25 C38 H38 111.3 . .
N27 C38 H38 111.3 . .
C39 C38 H38 111.3 . .
N26 C39 N28 114.5(6) . .
N26 C39 C38 101.8(6) . .
N28 C39 C38 102.1(6) . .
N26 C39 H39 112.5 . .
N28 C39 H39 112.5 . .
C38 C39 H39 112.5 . .
O14 C40 N28 126.7(8) . .
O14 C40 N27 124.6(8) . .
N28 C40 N27 108.6(7) . .
N1 C41 N26 115.0(6) . .
N1 C41 H41A 108.5 . .
N26 C41 H41A 108.5 . .
N1 C41 H41B 108.5 . .
N26 C41 H41B 108.5 . .
H41A C41 H41B 107.5 . .
N3 C42 N28 112.8(5) . .
N3 C42 H42A 109.0 . .
N28 C42 H42A 109.0 . .
N3 C42 H42B 109.0 . .
N28 C42 H42B 109.0 . .
H42A C42 H42B 107.8 . .
C1 N1 C41 124.7(7) . .
C1 N1 C2 111.0(7) . .
C41 N1 C2 124.3(7) . .
C1 N2 C5 123.9(7) . .
C1 N2 C3 112.9(6) . .
C5 N2 C3 122.8(7) . .
C4 N3 C42 122.0(6) . .
C4 N3 C2 112.5(6) . .
C42 N3 C2 124.9(6) . .
C4 N4 C6 122.2(6) . .
C4 N4 C3 112.4(6) . .
C6 N4 C3 122.8(6) . .
C7 N5 C8 112.6(6) . .
C7 N5 C5 121.6(7) . .
C8 N5 C5 124.6(7) . .
C7 N6 C9 112.7(7) . .
C7 N6 C11 120.5(7) . .
C9 N6 C11 122.7(7) . .
C10 N7 C6 124.1(6) . .
C10 N7 C8 111.4(6) . .
C6 N7 C8 122.3(6) . .
C10 N8 C9 115.2(6) . .
C10 N8 C12 120.4(6) . .
C9 N8 C12 123.3(7) . .
C13 N9 C14 112.2(7) . .
C13 N9 C11 121.8(7) . .
C14 N9 C11 124.3(8) . .
C13 N10 C15 112.2(7) . .
C13 N10 C17 122.9(7) . .
C15 N10 C17 122.3(7) . .
C16 N11 C12 120.3(7) . .
C16 N11 C14 111.6(7) . .
C12 N11 C14 124.6(7) . .
C16 N12 C18 123.0(7) . .
C16 N12 C15 111.2(6) . .
C18 N12 C15 124.4(7) . .
C19 N13 C17 121.0(6) . .
C19 N13 C20 112.1(6) . .
C17 N13 C20 123.8(6) . .
C19 N14 C21 113.4(6) . .
C19 N14 C23 124.5(6) . .
C21 N14 C23 121.2(6) . .
C22 N15 C18 125.6(7) . .
C22 N15 C20 112.4(7) . .
C18 N15 C20 121.1(6) . .
C22 N16 C24 125.0(6) . .
C22 N16 C21 113.7(6) . .
C24 N16 C21 120.8(7) . .
C25 N17 C23 123.9(6) . .
C25 N17 C26 113.0(5) . .
C23 N17 C26 122.9(6) . .
C25 N18 C27 112.1(6) . .
C25 N18 C29 123.3(6) . .
C27 N18 C29 123.6(6) . .
C28 N19 C26 112.3(6) . .
C28 N19 C24 121.9(7) . .
C26 N19 C24 125.0(7) . .
C28 N20 C27 111.6(6) . .
C28 N20 C30 122.2(7) . .
C27 N20 C30 123.3(7) . .
C31 N21 C32 112.7(6) . .
C31 N21 C29 121.3(6) . .
C32 N21 C29 121.5(6) . .
C31 N22 C33 112.5(6) . .
C31 N22 C35 119.8(6) . .
C33 N22 C35 123.0(6) . .
C34 N23 C30 122.0(7) . .
C34 N23 C32 109.9(6) . .
C30 N23 C32 124.4(7) . .
C34 N24 C36 123.5(7) . .
C34 N24 C33 111.4(6) . .
C36 N24 C33 122.5(7) . .
C37 N25 C38 111.6(7) . .
C37 N25 C35 121.7(6) . .
C38 N25 C35 125.1(6) . .
C37 N26 C41 122.0(7) . .
C37 N26 C39 113.3(6) . .
C41 N26 C39 123.5(7) . .
C40 N27 C36 122.2(7) . .
C40 N27 C38 111.5(6) . .
C36 N27 C38 123.5(7) . .
C40 N28 C42 122.1(7) . .
C40 N28 C39 114.3(6) . .
C42 N28 C39 123.5(6) . .
C1 O1 Yb1 145.2(5) . .
C19 O4 Yb1 158.7(5) . 2_665
C25 O5 Yb1 154.3(5) . 2_665
C4 O8 Yb2 158.8(6) . .
C22 O11 Yb2 144.0(5) . 2_666
C40 O14 Yb2 151.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Yb1 2.267(6) .
O2W Yb1 2.360(6) .
O3W Yb1 2.275(6) .
O4W Yb2 2.282(6) .
O5W Yb1 2.307(6) .
O6W Yb1 2.334(6) .
O7W Yb2 2.372(6) .
O8W Yb2 2.266(6) .
O9W Yb2 2.325(6) .
O10W Yb2 2.315(7) .
Yb1 O5 2.270(5) 2_665
Yb1 O4 2.345(5) 2_665
Yb1 O1 2.375(5) .
Yb2 O14 2.311(6) .
Yb2 O8 2.347(5) .
Yb2 O11 2.373(5) 2_666
Cl1 Cd1 2.438(3) .
Cl2 Cd1 2.450(3) .
Cl3 Cd1 2.450(3) .
Cl4 Cd1 2.459(3) .
C1 O1 1.227(9) .
C1 N2 1.350(11) .
C1 N1 1.365(10) .
C2 N3 1.451(9) .
C2 N1 1.458(10) .
C2 C3 1.541(11) .
C2 H2 0.9900 .
C3 N2 1.445(10) .
C3 N4 1.465(9) .
C3 H3 0.9900 .
C4 O8 1.203(9) .
C4 N4 1.343(10) .
C4 N3 1.378(10) .
C5 N2 1.441(10) .
C5 N5 1.442(10) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.415(11) .
C6 N4 1.448(10) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.207(11) .
C7 N5 1.384(11) .
C7 N6 1.389(10) .
C8 N5 1.431(11) .
C8 N7 1.453(10) .
C8 C9 1.566(11) .
C8 H8 0.9900 .
C9 N6 1.424(11) .
C9 N8 1.428(9) .
C9 H9 0.9900 .
C10 O9 1.197(10) .
C10 N8 1.340(11) .
C10 N7 1.404(10) .
C11 N9 1.439(11) .
C11 N6 1.453(10) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.419(12) .
C12 N8 1.463(10) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.236(10) .
C13 N10 1.342(11) .
C13 N9 1.343(12) .
C14 N9 1.433(10) .
C14 N11 1.470(10) .
C14 C15 1.513(12) .
C14 H14 0.9900 .
C15 N10 1.456(11) .
C15 N12 1.460(9) .
C15 H15 0.9900 .
C16 O10 1.196(10) .
C16 N11 1.365(10) .
C16 N12 1.389(12) .
C17 N13 1.434(10) .
C17 N10 1.466(11) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.435(10) .
C18 N12 1.441(10) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.222(9) .
C19 N14 1.335(9) .
C19 N13 1.358(11) .
C20 N13 1.444(9) .
C20 N15 1.454(10) .
C20 C21 1.574(11) .
C20 H20 0.9900 .
C21 N14 1.441(9) .
C21 N16 1.472(9) .
C21 H21 0.9900 .
C22 O11 1.240(9) .
C22 N16 1.315(10) .
C22 N15 1.363(10) .
C23 N17 1.449(2) .
C23 N14 1.449(2) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N19 1.453(10) .
C24 N16 1.455(10) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.250(9) .
C25 N18 1.341(10) .
C25 N17 1.351(9) .
C26 N19 1.417(11) .
C26 N17 1.457(9) .
C26 C27 1.554(11) .
C26 H26 0.9900 .
C27 N18 1.446(9) .
C27 N20 1.448(10) .
C27 H27 0.9900 .
C28 O12 1.219(10) .
C28 N20 1.357(10) .
C28 N19 1.364(11) .
C29 N18 1.451(10) .
C29 N21 1.463(10) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N23 1.428(10) .
C30 N20 1.460(10) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.207(9) .
C31 N21 1.355(10) .
C31 N22 1.370(10) .
C32 N21 1.459(9) .
C32 N23 1.471(10) .
C32 C33 1.505(12) .
C32 H32 0.9900 .
C33 N22 1.452(8) .
C33 N24 1.457(10) .
C33 H33 0.9900 .
C34 O13 1.236(10) .
C34 N24 1.360(10) .
C34 N23 1.373(11) .
C35 N25 1.446(10) .
C35 N22 1.462(9) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N24 1.428(10) .
C36 N27 1.432(10) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.205(9) .
C37 N26 1.350(11) .
C37 N25 1.390(10) .
C38 N25 1.419(10) .
C38 N27 1.458(9) .
C38 C39 1.562(11) .
C38 H38 0.9900 .
C39 N26 1.450(10) .
C39 N28 1.453(10) .
C39 H39 0.9900 .
C40 O14 1.211(10) .
C40 N28 1.332(10) .
C40 N27 1.383(11) .
C41 N1 1.414(11) .
C41 N26 1.442(10) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N3 1.446(2) .
C42 N28 1.449(2) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O4 Yb1 2.345(5) 2_665
O5 Yb1 2.270(5) 2_665
O11 Yb2 2.373(5) 2_666
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 0.030 0.043 0.500 1347 677 ' '
2 0.482 0.610 0.756 42 22 ' '
3 0.500 0.500 1.000 47 26 ' '
4 0.414 0.402 0.733 11 8 ' '
5 0.518 0.390 0.244 41 19 ' '
6 0.500 0.500 0.500 50 18 ' '
7 0.585 0.597 0.267 11 3 ' '
