#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:31:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180438 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210771.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_7210771
loop_
_publ_author_name
'Liang, Li-Li'
'Zhao, Yi'
'Zhang, Yun-Qian'
'Tao, Zhu'
'Xue, Sai-Feng'
'Zhu, Qian-Jiang'
'Liu, Jing-Xin'
_publ_section_title
;
 Coordination nanotubes self-assembled from cucurbit[7]uril and lanthanide
 cations
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3943
_journal_paper_doi               10.1039/c3ce40147b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
'C42 H66 N28 O26 Ce2, 2(Zn Cl4), 2Cl, 25(H2 O)'
_chemical_formula_sum            'C42 H116 Ce2 Cl10 N28 O51 Zn2'
_chemical_formula_weight         2595.11
_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                98.006(2)
_cell_angle_beta                 112.6410(10)
_cell_angle_gamma                109.750(2)
_cell_formula_units_Z            2
_cell_length_a                   16.9138(8)
_cell_length_b                   17.2483(8)
_cell_length_c                   20.4015(9)
_cell_measurement_temperature    223(2)
_cell_volume                     4915.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51861
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_T_max  0.6865
_exptl_absorpt_correction_T_min  0.6101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         2.381
_refine_diff_density_min         -3.296
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         17254
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1215P)²+3.9991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                14335
_reflns_number_total             17254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40147b.txt
_cod_data_source_block           p4
_cod_database_code               7210771
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
Cl9 Cl 0.0000 0.5000 0.5000 0.1158(18) Uani 1 2 d S
Cl10 Cl 0.3192(3) -0.2004(3) 0.3896(2) 0.0759(12) Uani 0.50 1 d P
Cl11 Cl 0.4908(5) 0.0426(5) -0.0180(4) 0.193(7) Uani 0.50 1 d P
Cl12 Cl -0.0186(4) 0.1090(4) -0.0564(4) 0.1054(18) Uani 0.50 1 d P
Zn2 Zn -0.26006(14) 0.38977(13) 0.07092(11) 0.0723(5) Uani 0.50 1 d PD
Zn2' Zn -0.3239(2) 0.30749(18) 0.00948(14) 0.1154(9) Uani 0.50 1 d PD
Cl5 Cl -0.2716(2) 0.2787(2) 0.12099(19) 0.1247(13) Uani 1 1 d D
Cl6 Cl -0.4052(2) 0.3888(2) 0.0141(2) 0.1259(13) Uani 1 1 d D
Cl7 Cl -0.2036(3) 0.3812(3) -0.0121(2) 0.220(3) Uani 1 1 d D
Cl8 Cl -0.1387(4) 0.5215(3) 0.1478(4) 0.1332(18) Uani 0.50 1 d PD
Cl8' Cl -0.4092(6) 0.1916(3) -0.0967(3) 0.1332(18) Uani 0.50 1 d PD
O1W O -0.1463(3) 0.1309(3) 0.0188(2) 0.0455(10) Uani 1 1 d .
O2W O -0.1098(3) -0.0856(3) 0.1292(2) 0.0437(10) Uani 1 1 d .
O3W O 0.0320(3) 0.1156(3) 0.1652(3) 0.0562(13) Uani 1 1 d .
O4W O -0.2700(3) -0.0623(3) 0.1339(2) 0.0470(11) Uani 1 1 d .
O5W O -0.0827(3) -0.0048(4) 0.0213(3) 0.0606(14) Uani 1 1 d .
O6W O -0.2809(3) 0.0845(3) 0.0866(3) 0.0642(15) Uani 1 1 d .
O7W O 0.7604(3) 0.3212(2) 0.5227(2) 0.0386(9) Uani 1 1 d .
O8W O 0.5994(3) 0.3250(3) 0.5411(2) 0.0420(10) Uani 1 1 d .
O9W O 0.6563(3) 0.5031(2) 0.3943(2) 0.0443(10) Uani 1 1 d .
O10W O 0.7797(3) 0.4038(3) 0.4138(2) 0.0503(11) Uani 1 1 d .
O11W O 0.5815(3) 0.4709(3) 0.4973(3) 0.0577(13) Uani 1 1 d .
O12W O 0.4667(3) 0.3225(3) 0.3739(3) 0.0596(13) Uani 1 1 d .
Cl1 Cl 0.67683(12) 0.00383(11) 0.25780(9) 0.0476(4) Uani 1 1 d .
Cl2 Cl 0.80430(12) 0.18567(11) 0.43784(9) 0.0478(4) Uani 1 1 d .
Cl3 Cl 0.62534(11) -0.02503(13) 0.41527(10) 0.0539(4) Uani 1 1 d .
Cl4 Cl 0.86288(11) 0.00211(11) 0.42619(11) 0.0554(5) Uani 1 1 d .
Zn1 Zn 0.74003(5) 0.04015(5) 0.38385(4) 0.03903(18) Uani 1 1 d .
Ce1 Ce -0.145194(19) 0.042142(18) 0.107377(15) 0.02757(11) Uani 1 1 d .
Ce2 Ce 0.642876(19) 0.375885(17) 0.444261(15) 0.02352(11) Uani 1 1 d .
O3 O 0.0153(3) 0.2754(2) 0.0480(2) 0.0420(10) Uani 1 1 d .
O7 O 0.0687(3) -0.0643(3) 0.2236(2) 0.0408(10) Uani 1 1 d .
O10 O 0.3401(3) 0.5637(3) 0.3243(2) 0.0410(10) Uani 1 1 d .
O11 O 0.5017(3) 0.4990(3) 0.2720(2) 0.0444(10) Uani 1 1 d .
C1 C -0.0348(3) 0.0947(3) 0.3115(3) 0.0248(10) Uani 1 1 d .
C2 C 0.0699(3) 0.1328(3) 0.4370(3) 0.0229(10) Uani 1 1 d .
H2 H 0.0571 0.1005 0.4710 0.027 Uiso 1 1 calc R
C3 C 0.0218(4) 0.1961(3) 0.4264(3) 0.0255(10) Uani 1 1 d .
H3 H -0.0132 0.1942 0.4559 0.031 Uiso 1 1 calc R
C4 C 0.1861(4) 0.2751(3) 0.4784(3) 0.0262(11) Uani 1 1 d .
C5 C -0.1030(3) 0.2009(3) 0.3086(3) 0.0266(11) Uani 1 1 d .
H5A H -0.1563 0.1564 0.2627 0.032 Uiso 1 1 calc R
H5B H -0.1289 0.2184 0.3404 0.032 Uiso 1 1 calc R
C6 C 0.0925(4) 0.3600(3) 0.4626(3) 0.0261(11) Uani 1 1 d .
H6A H 0.1508 0.4038 0.5057 0.031 Uiso 1 1 calc R
H6B H 0.0399 0.3528 0.4743 0.031 Uiso 1 1 calc R
C7 C -0.0586(4) 0.2672(3) 0.2217(3) 0.0271(11) Uani 1 1 d .
C8 C -0.0163(3) 0.3625(3) 0.3356(3) 0.0237(10) Uani 1 1 d .
H8 H -0.0599 0.3755 0.3516 0.028 Uiso 1 1 calc R
C9 C 0.0040(4) 0.4137(3) 0.2830(3) 0.0253(11) Uani 1 1 d .
H9 H -0.0340 0.4473 0.2705 0.030 Uiso 1 1 calc R
C10 C 0.1438(4) 0.4573(3) 0.3940(3) 0.0247(11) Uani 1 1 d .
C11 C -0.0349(4) 0.3614(4) 0.1465(3) 0.0300(11) Uani 1 1 d .
H11A H -0.0796 0.3065 0.1064 0.036 Uiso 1 1 calc R
H11B H -0.0639 0.4022 0.1398 0.036 Uiso 1 1 calc R
C12 C 0.1537(4) 0.5410(3) 0.3062(3) 0.0300(11) Uani 1 1 d .
H12A H 0.2110 0.5832 0.3510 0.036 Uiso 1 1 calc R
H12B H 0.1123 0.5696 0.2875 0.036 Uiso 1 1 calc R
C13 C 0.0643(4) 0.3513(3) 0.0864(3) 0.0305(12) Uani 1 1 d .
C14 C 0.1155(4) 0.4866(3) 0.1694(3) 0.0261(11) Uani 1 1 d .
H14 H 0.0813 0.5232 0.1565 0.031 Uiso 1 1 calc R
C15 C 0.1803(4) 0.4936(3) 0.1332(3) 0.0280(11) Uani 1 1 d .
H15 H 0.1809 0.5369 0.1060 0.034 Uiso 1 1 calc R
C16 C 0.2702(4) 0.5352(3) 0.2626(3) 0.0293(11) Uani 1 1 d .
C17 C 0.1649(4) 0.3875(4) 0.0239(3) 0.0318(12) Uani 1 1 d .
H17A H 0.1733 0.4355 0.0026 0.038 Uiso 1 1 calc R
H17B H 0.1119 0.3354 -0.0158 0.038 Uiso 1 1 calc R
C18 C 0.3611(4) 0.5527(3) 0.1906(3) 0.0318(12) Uani 1 1 d .
H18A H 0.3566 0.5896 0.1581 0.038 Uiso 1 1 calc R
H18B H 0.4134 0.5890 0.2403 0.038 Uiso 1 1 calc R
C19 C 0.2500(4) 0.2967(3) 0.0221(3) 0.0305(12) Uani 1 1 d .
C20 C 0.3446(3) 0.4439(3) 0.0828(3) 0.0253(10) Uani 1 1 d .
H20 H 0.3482 0.4865 0.0549 0.030 Uiso 1 1 calc R
C21 C 0.4067(4) 0.3977(3) 0.0798(3) 0.0263(11) Uani 1 1 d .
H21 H 0.4425 0.4203 0.0528 0.032 Uiso 1 1 calc R
C22 C 0.4555(4) 0.4689(3) 0.2043(3) 0.0304(12) Uani 1 1 d .
C23 C 0.3615(4) 0.2428(3) 0.0088(3) 0.0287(11) Uani 1 1 d .
H23A H 0.4048 0.2701 -0.0107 0.034 Uiso 1 1 calc R
H23B H 0.3030 0.1979 -0.0334 0.034 Uiso 1 1 calc R
C24 C 0.5511(4) 0.3973(3) 0.1828(3) 0.0280(11) Uani 1 1 d .
H24A H 0.5961 0.4346 0.2343 0.034 Uiso 1 1 calc R
H24B H 0.5822 0.4123 0.1516 0.034 Uiso 1 1 calc R
C25 C 0.3603(3) 0.1183(3) 0.0574(3) 0.0233(10) Uani 1 1 d .
C26 C 0.5040(3) 0.2415(3) 0.1139(3) 0.0240(10) Uani 1 1 d .
H26 H 0.5444 0.2623 0.0898 0.029 Uiso 1 1 calc R
C27 C 0.5187(3) 0.1673(3) 0.1445(3) 0.0244(10) Uani 1 1 d .
H27 H 0.5621 0.1497 0.1314 0.029 Uiso 1 1 calc R
C28 C 0.5616(3) 0.2850(3) 0.2428(3) 0.0247(11) Uani 1 1 d .
C29 C 0.4016(4) 0.0140(3) 0.1195(3) 0.0275(11) Uani 1 1 d .
H29A H 0.3425 -0.0284 0.0762 0.033 Uiso 1 1 calc R
H29B H 0.4522 -0.0027 0.1213 0.033 Uiso 1 1 calc R
C30 C 0.5990(3) 0.1668(3) 0.2788(3) 0.0247(10) Uani 1 1 d .
H30A H 0.6514 0.2135 0.3237 0.030 Uiso 1 1 calc R
H30B H 0.6256 0.1330 0.2588 0.030 Uiso 1 1 calc R
C31 C 0.3054(4) -0.0254(3) 0.1851(3) 0.0254(11) Uani 1 1 d .
C32 C 0.4685(3) 0.0226(3) 0.2565(3) 0.0234(10) Uani 1 1 d .
H32 H 0.5022 -0.0129 0.2506 0.028 Uiso 1 1 calc R
C33 C 0.4176(4) -0.0058(3) 0.3039(3) 0.0260(11) Uani 1 1 d .
H33 H 0.4285 -0.0537 0.3215 0.031 Uiso 1 1 calc R
C34 C 0.5254(3) 0.1391(3) 0.3609(3) 0.0233(10) Uani 1 1 d .
C35 C 0.2413(4) -0.0835(3) 0.2657(3) 0.0264(11) Uani 1 1 d .
H35A H 0.1847 -0.1154 0.2173 0.032 Uiso 1 1 calc R
H35B H 0.2572 -0.1262 0.2883 0.032 Uiso 1 1 calc R
C36 C 0.4470(4) 0.0743(3) 0.4318(3) 0.0262(10) Uani 1 1 d .
H36A H 0.4994 0.1256 0.4727 0.031 Uiso 1 1 calc R
H36B H 0.4509 0.0232 0.4459 0.031 Uiso 1 1 calc R
C37 C 0.1309(4) -0.0347(3) 0.2886(3) 0.0328(12) Uani 1 1 d .
C38 C 0.2727(3) -0.0037(3) 0.3940(3) 0.0246(10) Uani 1 1 d .
H38 H 0.2845 -0.0503 0.4136 0.030 Uiso 1 1 calc R
C39 C 0.2080(3) 0.0234(3) 0.4186(3) 0.0241(10) Uani 1 1 d .
H39 H 0.1925 -0.0071 0.4528 0.029 Uiso 1 1 calc R
C40 C 0.3539(3) 0.1422(3) 0.4629(3) 0.0268(11) Uani 1 1 d .
C41 C 0.0359(4) -0.0060(3) 0.3456(3) 0.0305(11) Uani 1 1 d .
H41A H 0.0253 -0.0355 0.3812 0.037 Uiso 1 1 calc R
H41B H -0.0150 -0.0427 0.2955 0.037 Uiso 1 1 calc R
C42 C 0.2447(3) 0.1645(3) 0.5065(3) 0.0256(10) Uani 1 1 d .
H42A H 0.3026 0.2164 0.5413 0.031 Uiso 1 1 calc R
H42B H 0.2256 0.1284 0.5357 0.031 Uiso 1 1 calc R
N1 N 0.0296(3) 0.0759(3) 0.3620(2) 0.0259(9) Uani 1 1 d .
N2 N -0.0412(3) 0.1627(3) 0.3470(2) 0.0254(9) Uani 1 1 d .
N3 N 0.1700(3) 0.1900(3) 0.4677(2) 0.0263(9) Uani 1 1 d .
N4 N 0.1001(3) 0.2790(3) 0.4515(2) 0.0270(9) Uani 1 1 d .
N5 N -0.0586(3) 0.2732(3) 0.2898(2) 0.0248(9) Uani 1 1 d .
N6 N -0.0198(3) 0.3470(3) 0.2176(2) 0.0269(9) Uani 1 1 d .
N7 N 0.0769(3) 0.3906(3) 0.3982(2) 0.0252(9) Uani 1 1 d .
N8 N 0.1059(3) 0.4700(3) 0.3265(2) 0.0265(9) Uani 1 1 d .
N9 N 0.0510(3) 0.3952(3) 0.1399(2) 0.0298(10) Uani 1 1 d .
N10 N 0.1413(3) 0.4069(3) 0.0832(2) 0.0310(10) Uani 1 1 d .
N11 N 0.1804(3) 0.5156(3) 0.2497(2) 0.0316(10) Uani 1 1 d .
N12 N 0.2725(3) 0.5190(3) 0.1961(2) 0.0298(10) Uani 1 1 d .
N13 N 0.2502(3) 0.3738(3) 0.0486(2) 0.0312(10) Uani 1 1 d .
N14 N 0.3395(3) 0.3072(3) 0.0415(2) 0.0294(10) Uani 1 1 d .
N15 N 0.3825(3) 0.4859(3) 0.1617(2) 0.0296(10) Uani 1 1 d .
N16 N 0.4693(3) 0.4153(3) 0.1581(2) 0.0301(10) Uani 1 1 d .
N17 N 0.4045(3) 0.2024(3) 0.0611(2) 0.0265(9) Uani 1 1 d .
N18 N 0.4229(3) 0.0982(3) 0.1088(2) 0.0259(9) Uani 1 1 d .
N19 N 0.5299(3) 0.3079(3) 0.1801(2) 0.0248(9) Uani 1 1 d .
N20 N 0.5577(3) 0.2045(3) 0.2245(2) 0.0235(9) Uani 1 1 d .
N21 N 0.3921(3) 0.0100(3) 0.1860(2) 0.0262(9) Uani 1 1 d .
N22 N 0.3190(3) -0.0324(3) 0.2533(2) 0.0257(9) Uani 1 1 d .
N23 N 0.5334(3) 0.1116(3) 0.2994(2) 0.0254(9) Uani 1 1 d .
N24 N 0.4595(3) 0.0733(3) 0.3661(2) 0.0250(9) Uani 1 1 d .
N25 N 0.2190(3) -0.0335(3) 0.3130(2) 0.0268(9) Uani 1 1 d .
N26 N 0.1240(3) 0.0020(3) 0.3488(2) 0.0301(10) Uani 1 1 d .
N27 N 0.3589(3) 0.0751(3) 0.4242(2) 0.0254(9) Uani 1 1 d .
N28 N 0.2640(3) 0.1171(3) 0.4554(2) 0.0260(9) Uani 1 1 d .
O1 O -0.0814(3) 0.0549(2) 0.24391(19) 0.0339(8) Uani 1 1 d .
O2 O -0.0901(3) 0.1987(2) 0.17282(19) 0.0315(8) Uani 1 1 d .
O4 O 0.1777(3) 0.2276(3) -0.0122(2) 0.0447(10) Uani 1 1 d .
O5 O 0.2767(2) 0.0682(2) 0.01331(19) 0.0311(8) Uani 1 1 d .
O6 O 0.2270(3) -0.0475(3) 0.1306(2) 0.0356(9) Uani 1 1 d .
O8 O 0.2642(3) 0.3360(2) 0.5076(2) 0.0350(9) Uani 1 1 d .
O9 O 0.2262(3) 0.5006(2) 0.44371(19) 0.0304(8) Uani 1 1 d .
O12 O 0.5919(3) 0.3309(2) 0.30649(19) 0.0287(8) Uani 1 1 d .
O13 O 0.5733(3) 0.2127(2) 0.4063(2) 0.0336(8) Uani 1 1 d .
O14 O 0.4189(3) 0.2147(2) 0.4994(2) 0.0396(9) 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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
Zn2' Zn2 Cl7 70.63(11) . .
Zn2' Zn2 Cl6 71.82(13) . .
Cl7 Zn2 Cl6 109.42(16) . .
Zn2' Zn2 Cl5 71.74(10) . .
Cl7 Zn2 Cl5 112.43(16) . .
Cl6 Zn2 Cl5 109.08(13) . .
Zn2' Zn2 Cl8 164.3(3) . .
Cl7 Zn2 Cl8 93.7(3) . .
Cl6 Zn2 Cl8 115.5(2) . .
Cl5 Zn2 Cl8 115.8(2) . .
Zn2 Zn2' Cl7 71.06(11) . .
Zn2 Zn2' Cl8' 169.9(3) . .
Cl7 Zn2' Cl8' 99.2(3) . .
Zn2 Zn2' Cl6 70.38(15) . .
Cl7 Zn2' Cl6 108.93(17) . .
Cl8' Zn2' Cl6 111.5(3) . .
Zn2 Zn2' Cl5 70.63(10) . .
Cl7 Zn2' Cl5 112.08(15) . .
Cl8' Zn2' Cl5 116.9(2) . .
Cl6 Zn2' Cl5 107.87(15) . .
Zn2 Cl5 Zn2' 37.64(9) . .
Zn2 Cl6 Zn2' 37.80(10) . .
Zn2' Cl7 Zn2 38.31(10) . .
Cl3 Zn1 Cl1 109.26(7) . .
Cl3 Zn1 Cl2 108.88(7) . .
Cl1 Zn1 Cl2 111.74(7) . .
Cl3 Zn1 Cl4 113.47(6) . .
Cl1 Zn1 Cl4 107.77(7) . .
Cl2 Zn1 Cl4 105.71(7) . .
O5 Ce1 O3W 136.03(14) 2 .
O5 Ce1 O2 136.74(12) 2 .
O3W Ce1 O2 71.29(14) . .
O5 Ce1 O1 136.98(12) 2 .
O3W Ce1 O1 72.61(15) . .
O2 Ce1 O1 75.07(12) . .
O5 Ce1 O1W 79.07(13) 2 .
O3W Ce1 O1W 86.62(16) . .
O2 Ce1 O1W 68.77(13) . .
O1 Ce1 O1W 142.54(12) . .
O5 Ce1 O2W 82.67(12) 2 .
O3W Ce1 O2W 80.90(15) . .
O2 Ce1 O2W 140.44(12) . .
O1 Ce1 O2W 70.00(13) . .
O1W Ce1 O2W 138.06(14) . .
O5 Ce1 O6W 76.96(14) 2 .
O3W Ce1 O6W 137.92(15) . .
O2 Ce1 O6W 66.97(13) . .
O1 Ce1 O6W 101.06(16) . .
O1W Ce1 O6W 73.77(18) . .
O2W Ce1 O6W 137.35(16) . .
O5 Ce1 O5W 68.41(14) 2 .
O3W Ce1 O5W 67.63(15) . .
O2 Ce1 O5W 121.81(15) . .
O1 Ce1 O5W 125.88(15) . .
O1W Ce1 O5W 69.42(17) . .
O2W Ce1 O5W 68.79(17) . .
O6W Ce1 O5W 133.05(18) . .
O5 Ce1 O4W 71.16(13) 2 .
O3W Ce1 O4W 137.15(17) . .
O2 Ce1 O4W 113.80(13) . .
O1 Ce1 O4W 68.49(13) . .
O1W Ce1 O4W 135.90(15) . .
O2W Ce1 O4W 69.64(15) . .
O6W Ce1 O4W 68.42(17) . .
O5W Ce1 O4W 124.38(16) . .
O9 Ce2 O12W 135.32(13) 2_666 .
O9 Ce2 O12 136.48(12) 2_666 .
O12W Ce2 O12 71.00(15) . .
O9 Ce2 O13 136.96(12) 2_666 .
O12W Ce2 O13 73.32(15) . .
O12 Ce2 O13 76.02(12) . .
O9 Ce2 O9W 77.95(12) 2_666 .
O12W Ce2 O9W 87.19(17) . .
O12 Ce2 O9W 68.54(12) . .
O13 Ce2 O9W 143.58(12) . .
O9 Ce2 O8W 82.17(12) 2_666 .
O12W Ce2 O8W 80.98(16) . .
O12 Ce2 O8W 141.31(12) . .
O13 Ce2 O8W 70.63(13) . .
O9W Ce2 O8W 137.27(14) . .
O9 Ce2 O10W 78.77(14) 2_666 .
O12W Ce2 O10W 137.32(15) . .
O12 Ce2 O10W 66.45(13) . .
O13 Ce2 O10W 98.91(14) . .
O9W Ce2 O10W 74.75(16) . .
O8W Ce2 O10W 137.17(15) . .
O9 Ce2 O11W 68.40(14) 2_666 .
O12W Ce2 O11W 66.93(15) . .
O12 Ce2 O11W 120.28(14) . .
O13 Ce2 O11W 126.16(15) . .
O9W Ce2 O11W 68.98(16) . .
O8W Ce2 O11W 68.59(16) . .
O10W Ce2 O11W 134.93(17) . .
O9 Ce2 O7W 71.53(12) 2_666 .
O12W Ce2 O7W 137.14(16) . .
O12 Ce2 O7W 115.09(12) . .
O13 Ce2 O7W 68.01(12) . .
O9W Ce2 O7W 135.46(14) . .
O8W Ce2 O7W 69.50(14) . .
O10W Ce2 O7W 68.15(14) . .
O11W Ce2 O7W 124.62(15) . .
O1 C1 N1 125.3(4) . .
O1 C1 N2 125.7(5) . .
N1 C1 N2 109.0(4) . .
N1 C2 N3 113.4(4) . .
N1 C2 C3 103.7(4) . .
N3 C2 C3 103.2(4) . .
N1 C2 H2 112.0 . .
N3 C2 H2 112.0 . .
C3 C2 H2 112.0 . .
N4 C3 N2 115.4(4) . .
N4 C3 C2 103.3(4) . .
N2 C3 C2 101.7(4) . .
N4 C3 H3 111.9 . .
N2 C3 H3 111.9 . .
C2 C3 H3 111.9 . .
O8 C4 N3 124.9(5) . .
O8 C4 N4 126.9(5) . .
N3 C4 N4 108.2(4) . .
N5 C5 N2 114.6(4) . .
N5 C5 H5A 108.6 . .
N2 C5 H5A 108.6 . .
N5 C5 H5B 108.6 . .
N2 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
N4 C6 N7 113.1(4) . .
N4 C6 H6A 109.0 . .
N7 C6 H6A 109.0 . .
N4 C6 H6B 109.0 . .
N7 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
O2 C7 N6 126.0(5) . .
O2 C7 N5 124.6(5) . .
N6 C7 N5 109.4(4) . .
N5 C8 N7 114.6(4) . .
N5 C8 C9 102.9(4) . .
N7 C8 C9 103.7(4) . .
N5 C8 H8 111.7 . .
N7 C8 H8 111.7 . .
C9 C8 H8 111.7 . .
N6 C9 N8 113.4(4) . .
N6 C9 C8 103.7(4) . .
N8 C9 C8 102.7(4) . .
N6 C9 H9 112.1 . .
N8 C9 H9 112.1 . .
C8 C9 H9 112.1 . .
O9 C10 N7 125.6(5) . .
O9 C10 N8 125.1(5) . .
N7 C10 N8 109.3(4) . .
N9 C11 N6 113.1(4) . .
N9 C11 H11A 109.0 . .
N6 C11 H11A 109.0 . .
N9 C11 H11B 109.0 . .
N6 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
N8 C12 N11 113.8(4) . .
N8 C12 H12A 108.8 . .
N11 C12 H12A 108.8 . .
N8 C12 H12B 108.8 . .
N11 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
O3 C13 N10 125.6(5) . .
O3 C13 N9 126.0(5) . .
N10 C13 N9 108.4(4) . .
N9 C14 N11 113.8(4) . .
N9 C14 C15 103.6(4) . .
N11 C14 C15 103.8(4) . .
N9 C14 H14 111.7 . .
N11 C14 H14 111.7 . .
C15 C14 H14 111.7 . .
N10 C15 N12 113.5(4) . .
N10 C15 C14 104.1(4) . .
N12 C15 C14 103.4(4) . .
N10 C15 H15 111.8 . .
N12 C15 H15 111.8 . .
C14 C15 H15 111.8 . .
O10 C16 N11 126.0(5) . .
O10 C16 N12 124.6(5) . .
N11 C16 N12 109.3(4) . .
N10 C17 N13 113.1(4) . .
N10 C17 H17A 109.0 . .
N13 C17 H17A 109.0 . .
N10 C17 H17B 109.0 . .
N13 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
N15 C18 N12 113.4(4) . .
N15 C18 H18A 108.9 . .
N12 C18 H18A 108.9 . .
N15 C18 H18B 108.9 . .
N12 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
O4 C19 N14 126.0(5) . .
O4 C19 N13 124.1(5) . .
N14 C19 N13 109.9(4) . .
N15 C20 N13 114.6(4) . .
N15 C20 C21 104.0(4) . .
N13 C20 C21 103.4(4) . .
N15 C20 H20 111.4 . .
N13 C20 H20 111.4 . .
C21 C20 H20 111.4 . .
N16 C21 N14 113.8(4) . .
N16 C21 C20 103.2(4) . .
N14 C21 C20 103.9(4) . .
N16 C21 H21 111.8 . .
N14 C21 H21 111.8 . .
C20 C21 H21 111.8 . .
O11 C22 N15 124.9(5) . .
O11 C22 N16 126.5(5) . .
N15 C22 N16 108.5(4) . .
N14 C23 N17 113.3(4) . .
N14 C23 H23A 108.9 . .
N17 C23 H23A 108.9 . .
N14 C23 H23B 108.9 . .
N17 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
N16 C24 N19 113.8(4) . .
N16 C24 H24A 108.8 . .
N19 C24 H24A 108.8 . .
N16 C24 H24B 108.8 . .
N19 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
O5 C25 N18 125.6(4) . .
O5 C25 N17 125.3(5) . .
N18 C25 N17 109.1(4) . .
N17 C26 N19 114.1(4) . .
N17 C26 C27 103.6(4) . .
N19 C26 C27 103.3(4) . .
N17 C26 H26 111.8 . .
N19 C26 H26 111.8 . .
C27 C26 H26 111.8 . .
N20 C27 N18 114.2(4) . .
N20 C27 C26 103.1(4) . .
N18 C27 C26 102.8(4) . .
N20 C27 H27 112.0 . .
N18 C27 H27 112.0 . .
C26 C27 H27 112.0 . .
O12 C28 N19 125.3(4) . .
O12 C28 N20 125.3(5) . .
N19 C28 N20 109.4(4) . .
N21 C29 N18 114.1(4) . .
N21 C29 H29A 108.7 . .
N18 C29 H29A 108.7 . .
N21 C29 H29B 108.7 . .
N18 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
N20 C30 N23 114.0(4) . .
N20 C30 H30A 108.8 . .
N23 C30 H30A 108.8 . .
N20 C30 H30B 108.8 . .
N23 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
O6 C31 N22 125.3(5) . .
O6 C31 N21 125.7(5) . .
N22 C31 N21 108.9(4) . .
N23 C32 N21 115.2(4) . .
N23 C32 C33 102.5(4) . .
N21 C32 C33 103.3(4) . .
N23 C32 H32 111.7 . .
N21 C32 H32 111.7 . .
C33 C32 H32 111.7 . .
N22 C33 N24 114.2(4) . .
N22 C33 C32 103.4(4) . .
N24 C33 C32 103.3(4) . .
N22 C33 H33 111.7 . .
N24 C33 H33 111.7 . .
C32 C33 H33 111.7 . .
O13 C34 N24 125.5(5) . .
O13 C34 N23 125.0(5) . .
N24 C34 N23 109.5(4) . .
N25 C35 N22 114.4(4) . .
N25 C35 H35A 108.7 . .
N22 C35 H35A 108.7 . .
N25 C35 H35B 108.7 . .
N22 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
N24 C36 N27 115.0(4) . .
N24 C36 H36A 108.5 . .
N27 C36 H36A 108.5 . .
N24 C36 H36B 108.5 . .
N27 C36 H36B 108.5 . .
H36A C36 H36B 107.5 . .
O7 C37 N26 125.9(5) . .
O7 C37 N25 125.5(5) . .
N26 C37 N25 108.6(4) . .
N27 C38 N25 114.5(4) . .
N27 C38 C39 103.9(4) . .
N25 C38 C39 102.9(4) . .
N27 C38 H38 111.6 . .
N25 C38 H38 111.6 . .
C39 C38 H38 111.6 . .
N26 C39 N28 112.8(4) . .
N26 C39 C38 104.1(4) . .
N28 C39 C38 103.1(4) . .
N26 C39 H39 112.1 . .
N28 C39 H39 112.1 . .
C38 C39 H39 112.1 . .
O14 C40 N27 126.2(5) . .
O14 C40 N28 124.4(5) . .
N27 C40 N28 109.4(4) . .
N26 C41 N1 114.5(4) . .
N26 C41 H41A 108.6 . .
N1 C41 H41A 108.6 . .
N26 C41 H41B 108.6 . .
N1 C41 H41B 108.6 . .
H41A C41 H41B 107.6 . .
N28 C42 N3 111.9(4) . .
N28 C42 H42A 109.2 . .
N3 C42 H42A 109.2 . .
N28 C42 H42B 109.2 . .
N3 C42 H42B 109.2 . .
H42A C42 H42B 107.9 . .
C1 N1 C2 112.0(4) . .
C1 N1 C41 122.2(4) . .
C2 N1 C41 123.5(4) . .
C1 N2 C3 113.5(4) . .
C1 N2 C5 123.2(4) . .
C3 N2 C5 123.2(4) . .
C4 N3 C2 112.2(4) . .
C4 N3 C42 121.9(4) . .
C2 N3 C42 122.5(4) . .
C4 N4 C3 112.9(4) . .
C4 N4 C6 122.1(4) . .
C3 N4 C6 123.7(4) . .
C7 N5 C5 123.3(4) . .
C7 N5 C8 111.7(4) . .
C5 N5 C8 124.8(4) . .
C7 N6 C11 121.1(4) . .
C7 N6 C9 111.8(4) . .
C11 N6 C9 123.1(4) . .
C10 N7 C6 124.2(4) . .
C10 N7 C8 111.8(4) . .
C6 N7 C8 123.3(4) . .
C10 N8 C12 124.3(4) . .
C10 N8 C9 111.8(4) . .
C12 N8 C9 122.8(4) . .
C13 N9 C11 122.3(4) . .
C13 N9 C14 111.7(4) . .
C11 N9 C14 122.9(4) . .
C13 N10 C17 123.0(4) . .
C13 N10 C15 111.9(4) . .
C17 N10 C15 123.3(4) . .
C16 N11 C12 124.3(4) . .
C16 N11 C14 111.5(4) . .
C12 N11 C14 122.3(4) . .
C16 N12 C15 111.8(4) . .
C16 N12 C18 122.3(4) . .
C15 N12 C18 122.6(4) . .
C19 N13 C17 122.6(4) . .
C19 N13 C20 111.4(4) . .
C17 N13 C20 123.2(4) . .
C19 N14 C23 122.8(4) . .
C19 N14 C21 111.2(4) . .
C23 N14 C21 123.5(4) . .
C22 N15 C18 122.9(4) . .
C22 N15 C20 112.0(4) . .
C18 N15 C20 123.6(4) . .
C22 N16 C24 123.1(4) . .
C22 N16 C21 112.0(4) . .
C24 N16 C21 123.0(4) . .
C25 N17 C26 112.0(4) . .
C25 N17 C23 123.9(4) . .
C26 N17 C23 123.2(4) . .
C25 N18 C29 124.5(4) . .
C25 N18 C27 112.0(4) . .
C29 N18 C27 122.8(4) . .
C28 N19 C24 121.9(4) . .
C28 N19 C26 112.0(4) . .
C24 N19 C26 122.8(4) . .
C28 N20 C30 123.1(4) . .
C28 N20 C27 112.0(4) . .
C30 N20 C27 124.4(4) . .
C31 N21 C29 122.7(4) . .
C31 N21 C32 111.8(4) . .
C29 N21 C32 124.0(4) . .
C31 N22 C33 112.5(4) . .
C31 N22 C35 121.6(4) . .
C33 N22 C35 123.7(4) . .
C34 N23 C30 122.9(4) . .
C34 N23 C32 113.1(4) . .
C30 N23 C32 124.0(4) . .
C34 N24 C36 124.0(4) . .
C34 N24 C33 111.5(4) . .
C36 N24 C33 123.1(4) . .
C37 N25 C35 121.7(4) . .
C37 N25 C38 112.5(4) . .
C35 N25 C38 122.6(4) . .
C37 N26 C41 122.7(4) . .
C37 N26 C39 111.6(4) . .
C41 N26 C39 122.8(4) . .
C40 N27 C36 123.3(4) . .
C40 N27 C38 112.0(4) . .
C36 N27 C38 122.0(4) . .
C40 N28 C42 121.4(4) . .
C40 N28 C39 110.7(4) . .
C42 N28 C39 121.5(4) . .
C1 O1 Ce1 154.6(3) . .
C7 O2 Ce1 162.2(4) . .
C25 O5 Ce1 154.7(3) . 2
C10 O9 Ce2 155.5(3) . 2_666
C28 O12 Ce2 160.6(3) . .
C34 O13 Ce2 154.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl11 Cl11 1.80(2) 2_655
Zn2 Zn2' 1.476(4) .
Zn2 Cl7 2.2517(19) .
Zn2 Cl6 2.268(3) .
Zn2 Cl5 2.2796(18) .
Zn2 Cl8 2.283(2) .
Zn2' Cl7 2.246(2) .
Zn2' Cl8' 2.282(2) .
Zn2' Cl6 2.2877(19) .
Zn2' Cl5 2.2947(19) .
O1W Ce1 2.524(4) .
O2W Ce1 2.525(4) .
O3W Ce1 2.504(4) .
O4W Ce1 2.564(4) .
O5W Ce1 2.543(4) .
O6W Ce1 2.541(5) .
O7W Ce2 2.576(4) .
O8W Ce2 2.527(4) .
O9W Ce2 2.524(4) .
O10W Ce2 2.532(4) .
O11W Ce2 2.541(4) .
O12W Ce2 2.504(4) .
Cl1 Zn1 2.2651(17) .
Cl2 Zn1 2.2712(18) .
Cl3 Zn1 2.2631(17) .
Cl4 Zn1 2.2785(16) .
Ce1 O5 2.500(3) 2
Ce1 O2 2.506(3) .
Ce1 O1 2.515(4) .
Ce2 O9 2.495(3) 2_666
Ce2 O12 2.514(3) .
Ce2 O13 2.521(4) .
O3 C13 1.223(6) .
O7 C37 1.225(7) .
O10 C16 1.230(6) .
O11 C22 1.217(6) .
C1 O1 1.236(6) .
C1 N1 1.349(6) .
C1 N2 1.351(6) .
C2 N1 1.449(6) .
C2 N3 1.454(6) .
C2 C3 1.559(7) .
C2 H2 0.9900 .
C3 N4 1.434(6) .
C3 N2 1.445(6) .
C3 H3 0.9900 .
C4 O8 1.218(6) .
C4 N3 1.368(6) .
C4 N4 1.373(7) .
C5 N5 1.410(7) .
C5 N2 1.455(6) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.440(6) .
C6 N7 1.449(7) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.230(6) .
C7 N6 1.341(7) .
C7 N5 1.377(7) .
C8 N5 1.448(6) .
C8 N7 1.452(6) .
C8 C9 1.546(7) .
C8 H8 0.9900 .
C9 N6 1.453(6) .
C9 N8 1.467(6) .
C9 H9 0.9900 .
C10 O9 1.235(6) .
C10 N7 1.354(7) .
C10 N8 1.361(6) .
C11 N9 1.439(7) .
C11 N6 1.445(7) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.434(7) .
C12 N11 1.456(7) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 N10 1.364(7) .
C13 N9 1.373(7) .
C14 N9 1.451(6) .
C14 N11 1.467(6) .
C14 C15 1.523(8) .
C14 H14 0.9900 .
C15 N10 1.450(6) .
C15 N12 1.453(6) .
C15 H15 0.9900 .
C16 N11 1.345(7) .
C16 N12 1.364(7) .
C17 N10 1.444(7) .
C17 N13 1.448(7) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.437(6) .
C18 N12 1.469(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.237(7) .
C19 N14 1.348(7) .
C19 N13 1.361(7) .
C20 N15 1.446(6) .
C20 N13 1.449(6) .
C20 C21 1.532(7) .
C20 H20 0.9900 .
C21 N16 1.453(6) .
C21 N14 1.455(6) .
C21 H21 0.9900 .
C22 N15 1.362(7) .
C22 N16 1.368(7) .
C23 N14 1.442(6) .
C23 N17 1.451(7) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.435(7) .
C24 N19 1.448(6) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.238(6) .
C25 N18 1.355(6) .
C25 N17 1.364(6) .
C26 N17 1.444(6) .
C26 N19 1.450(6) .
C26 C27 1.551(7) .
C26 H26 0.9900 .
C27 N20 1.451(6) .
C27 N18 1.456(6) .
C27 H27 0.9900 .
C28 O12 1.226(6) .
C28 N19 1.356(7) .
C28 N20 1.359(6) .
C29 N21 1.435(7) .
C29 N18 1.442(6) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N20 1.432(6) .
C30 N23 1.440(7) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.243(6) .
C31 N22 1.348(7) .
C31 N21 1.378(7) .
C32 N23 1.441(6) .
C32 N21 1.441(6) .
C32 C33 1.552(7) .
C32 H32 0.9900 .
C33 N22 1.443(6) .
C33 N24 1.465(6) .
C33 H33 0.9900 .
C34 O13 1.236(6) .
C34 N24 1.346(7) .
C34 N23 1.351(6) .
C35 N25 1.445(6) .
C35 N22 1.451(7) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N24 1.433(6) .
C36 N27 1.442(6) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 N26 1.366(7) .
C37 N25 1.368(7) .
C38 N27 1.445(6) .
C38 N25 1.453(6) .
C38 C39 1.540(7) .
C38 H38 0.9900 .
C39 N26 1.458(6) .
C39 N28 1.467(6) .
C39 H39 0.9900 .
C40 O14 1.228(6) .
C40 N27 1.354(6) .
C40 N28 1.371(7) .
C41 N26 1.424(7) .
C41 N1 1.454(6) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N28 1.438(6) .
C42 N3 1.456(6) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O5 Ce1 2.500(3) 2
O9 Ce2 2.495(3) 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 0.106 0.500 1.000 1128 379 ' '
2 0.252 0.247 0.253 177 66 ' '
3 0.748 0.753 0.747 176 61 ' '
