#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:08:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179441 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/38/4333834.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_4333834
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 Ce2 N28 O26, (Cd Cl4), 4Cl, 43(H2 O)'
_chemical_formula_sum            'C42 H152 Cd Ce2 Cl8 N28 O69'
_chemical_formula_weight         2830.16
_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                98.071(7)
_cell_angle_beta                 113.011(7)
_cell_angle_gamma                109.639(5)
_cell_formula_units_Z            2
_cell_length_a                   16.966(2)
_cell_length_b                   17.180(2)
_cell_length_c                   20.557(4)
_cell_measurement_temperature    223(2)
_cell_volume                     4932.4(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0960
_diffrn_reflns_av_sigmaI/netI    0.1146
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52159
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  0.8793
_exptl_absorpt_correction_T_min  0.7886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_description       prism
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         4.350
_refine_diff_density_min         -1.653
_refine_diff_density_rms         0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         17503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.1065
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2729
_refine_ls_wR_factor_ref         0.2935
_reflns_number_gt                11940
_reflns_number_total             17503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302145j_si_001_04.cif
_cod_data_source_block           p02
_cod_original_cell_volume        4932.3(14)
_cod_database_code               4333834
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
O1W O 1.5992(5) 0.8251(5) 1.0380(4) 0.0399(19) Uani 1 1 d . . .
O2W O 1.7596(5) 0.8228(4) 1.0221(4) 0.0351(17) Uani 1 1 d . . .
O3W O 2.1072(5) 1.5854(5) 1.3710(4) 0.0408(19) Uani 1 1 d . . .
O4W O 2.1462(6) 1.3691(5) 1.4797(4) 0.0429(19) Uani 1 1 d . . .
O5W O 2.2690(5) 1.5666(5) 1.3671(4) 0.0435(19) Uani 1 1 d . . .
O6W O 1.4663(5) 0.8208(6) 0.8735(5) 0.055(2) Uani 1 1 d . . .
O7W O 1.7797(5) 0.9073(6) 0.9145(4) 0.045(2) Uani 1 1 d . . .
O8W O 1.9688(5) 1.3845(6) 1.3319(5) 0.056(2) Uani 1 1 d . . .
O9W O 2.2800(5) 1.4178(5) 1.4115(5) 0.053(2) Uani 1 1 d . . .
O10W O 1.6559(5) 1.0050(4) 0.8948(4) 0.0384(18) Uani 1 1 d . . .
O11W O 2.0825(6) 1.5043(6) 1.4776(5) 0.051(2) Uani 1 1 d . . .
O12W O 1.5804(6) 0.9711(6) 0.9976(6) 0.058(2) Uani 1 1 d . . .
Ce1 Ce 1.64278(3) 0.87700(3) 0.94352(3) 0.02238(19) Uani 1 1 d . . .
Ce2 Ce 2.14466(3) 1.45901(3) 1.39241(3) 0.02451(19) Uani 1 1 d . . .
Cd1 Cd 1.26098(6) 1.46190(7) 1.11790(6) 0.0501(3) Uani 1 1 d . . .
Cl1 Cl 1.6879(5) 1.1022(4) 1.1662(4) 0.0528(17) Uani 0.50 1 d P . .
Cl2 Cl 1.3315(2) 1.4994(2) 1.2538(2) 0.0547(8) Uani 1 1 d . . .
Cl3 Cl 1.3840(2) 1.5277(3) 1.0831(2) 0.0607(9) Uani 1 1 d . . .
Cl4 Cl 1.1856(2) 1.3035(2) 1.0590(2) 0.0563(9) Uani 1 1 d . . .
Cl5 Cl 1.8097(6) 1.3262(7) 1.3842(4) 0.087(3) Uani 0.50 1 d P . .
Cl6 Cl 1.1326(2) 1.5081(3) 1.0759(3) 0.0777(13) Uani 1 1 d . . .
Cl7 Cl 2.2703(4) 1.2288(4) 1.3693(5) 0.146(3) Uani 1 1 d . . .
Cl8 Cl 2.0000 1.0000 1.0000 0.132(4) Uani 1 2 d S . .
Cl9 Cl 1.7937(6) 0.7652(5) 1.1103(5) 0.040(3) Uani 0.341(10) 1 d P A 1
Cl10 Cl 1.6840(7) 0.7006(5) 1.1084(6) 0.128(4) Uani 0.659(10) 1 d P A 2
Cl11 Cl 2.4178(5) 1.1037(5) 1.4882(5) 0.065(2) Uani 0.50 1 d P . .
C1 C 1.4384(6) 1.2132(6) 1.2578(5) 0.023(2) Uani 1 1 d . . .
C2 C 1.4976(6) 1.2567(6) 1.3856(5) 0.0203(19) Uani 1 1 d . . .
H2 H 1.4579 1.2364 1.4100 0.024 Uiso 1 1 calc R . .
C3 C 1.4838(7) 1.3320(6) 1.3560(6) 0.026(2) Uani 1 1 d . . .
H3 H 1.4400 1.3493 1.3682 0.032 Uiso 1 1 calc R . .
C4 C 1.6401(6) 1.3797(6) 1.4416(5) 0.021(2) Uani 1 1 d . . .
C5 C 1.4024(6) 1.3333(6) 1.2222(5) 0.0204(19) Uani 1 1 d . . .
H5A H 1.3492 1.2867 1.1775 0.024 Uiso 1 1 calc R . .
H5B H 1.3766 1.3670 1.2433 0.024 Uiso 1 1 calc R . .
C6 C 1.6002(6) 1.4857(6) 1.3827(5) 0.023(2) Uani 1 1 d . . .
H6A H 1.6598 1.5274 1.4261 0.028 Uiso 1 1 calc R . .
H6B H 1.5504 1.5032 1.3814 0.028 Uiso 1 1 calc R . .
C7 C 1.4743(6) 1.3591(6) 1.1419(6) 0.025(2) Uani 1 1 d . . .
C8 C 1.5329(6) 1.4786(5) 1.2448(5) 0.0204(19) Uani 1 1 d . . .
H8 H 1.5005 1.5152 1.2512 0.024 Uiso 1 1 calc R . .
C9 C 1.5824(6) 1.5062(6) 1.1985(5) 0.024(2) Uani 1 1 d . . .
H9 H 1.5708 1.5538 1.1804 0.028 Uiso 1 1 calc R . .
C10 C 1.6944(7) 1.5246(6) 1.3154(6) 0.027(2) Uani 1 1 d . . .
C11 C 1.5527(7) 1.4262(6) 1.0689(6) 0.026(2) Uani 1 1 d . . .
H11A H 1.5000 1.3755 1.0272 0.032 Uiso 1 1 calc R . .
H11B H 1.5503 1.4786 1.0562 0.032 Uiso 1 1 calc R . .
C12 C 1.7580(7) 1.5839(6) 1.2369(6) 0.028(2) Uani 1 1 d . . .
H12A H 1.8150 1.6162 1.2851 0.033 Uiso 1 1 calc R . .
H12B H 1.7419 1.6265 1.2142 0.033 Uiso 1 1 calc R . .
C13 C 1.6446(6) 1.3578(6) 1.0383(5) 0.0220(19) Uani 1 1 d . . .
C14 C 1.7261(6) 1.5052(6) 1.1088(5) 0.023(2) Uani 1 1 d . . .
H14 H 1.7139 1.5521 1.0900 0.028 Uiso 1 1 calc R . .
C15 C 1.7909(6) 1.4777(6) 1.0837(5) 0.023(2) Uani 1 1 d . . .
H15 H 1.8062 1.5090 1.0503 0.027 Uiso 1 1 calc R . .
C16 C 1.8695(6) 1.5371(6) 1.2151(6) 0.028(2) Uani 1 1 d . . .
C17 C 1.7540(7) 1.3355(6) 0.9939(6) 0.027(2) Uani 1 1 d . . .
H17A H 1.6967 1.2822 0.9601 0.033 Uiso 1 1 calc R . .
H17B H 1.7708 1.3709 0.9638 0.033 Uiso 1 1 calc R . .
C18 C 1.9637(7) 1.5087(6) 1.1556(6) 0.028(2) Uani 1 1 d . . .
H18A H 2.0156 1.5466 1.2051 0.033 Uiso 1 1 calc R . .
H18B H 1.9724 1.5369 1.1191 0.033 Uiso 1 1 calc R . .
C19 C 1.8149(6) 1.2274(6) 1.0223(5) 0.025(2) Uani 1 1 d . . .
C20 C 1.9261(7) 1.3682(6) 1.0617(6) 0.026(2) Uani 1 1 d . . .
H20 H 1.9389 1.4015 1.0285 0.031 Uiso 1 1 calc R . .
C21 C 1.9767(6) 1.3062(6) 1.0737(5) 0.0206(19) Uani 1 1 d . . .
H21 H 2.0100 1.3071 1.0434 0.025 Uiso 1 1 calc R . .
C22 C 2.0340(6) 1.4075(6) 1.1891(5) 0.022(2) Uani 1 1 d . . .
C23 C 1.9060(6) 1.1401(5) 1.0360(6) 0.0244(15) Uani 1 1 d . . .
H23A H 1.9574 1.1474 1.0233 0.029 Uiso 1 1 calc R . .
H23B H 1.8467 1.0961 0.9936 0.029 Uiso 1 1 calc R . .
C24 C 2.1001(6) 1.3016(5) 1.1915(6) 0.0244(15) Uani 1 1 d . . .
H24A H 2.1264 1.2836 1.1605 0.029 Uiso 1 1 calc R . .
H24B H 2.1535 1.3460 1.2375 0.029 Uiso 1 1 calc R . .
C25 C 1.8576(6) 1.0445(5) 1.1061(5) 0.021(2) Uani 1 1 d . . .
C26 C 2.0173(6) 1.1392(6) 1.1648(5) 0.025(2) Uani 1 1 d . . .
H26 H 2.0619 1.1276 1.1496 0.030 Uiso 1 1 calc R . .
C27 C 1.9957(6) 1.0859(6) 1.2155(5) 0.024(2) Uani 1 1 d . . .
H27 H 2.0337 1.0522 1.2277 0.029 Uiso 1 1 calc R . .
C28 C 2.0578(6) 1.2326(6) 1.2764(6) 0.024(2) Uani 1 1 d . . .
C29 C 1.8456(7) 0.9591(6) 1.1917(6) 0.031(2) Uani 1 1 d . . .
H29A H 1.8852 0.9284 1.2091 0.037 Uiso 1 1 calc R . .
H29B H 1.7875 0.9181 1.1468 0.037 Uiso 1 1 calc R . .
C30 C 2.0376(6) 1.1367(6) 1.3522(5) 0.028(2) Uani 1 1 d . . .
H30A H 2.0643 1.0940 1.3565 0.033 Uiso 1 1 calc R . .
H30B H 2.0845 1.1908 1.3929 0.033 Uiso 1 1 calc R . .
C31 C 1.7308(7) 0.9661(6) 1.2355(6) 0.028(2) Uani 1 1 d . . .
C32 C 1.8835(7) 1.0110(6) 1.3286(5) 0.027(2) Uani 1 1 d . . .
H32 H 1.9161 0.9728 1.3406 0.033 Uiso 1 1 calc R . .
C33 C 1.8225(7) 1.0059(6) 1.3648(6) 0.031(2) Uani 1 1 d . . .
H33 H 1.8216 0.9624 1.3917 0.038 Uiso 1 1 calc R . .
C34 C 1.9368(7) 1.1467(6) 1.4124(6) 0.032(2) Uani 1 1 d . . .
C35 C 1.6435(8) 0.9457(7) 1.3089(6) 0.034(2) Uani 1 1 d . . .
H35A H 1.6509 0.9109 1.3428 0.040 Uiso 1 1 calc R . .
H35B H 1.5915 0.9070 1.2598 0.040 Uiso 1 1 calc R . .
C36 C 1.8378(7) 1.1125(7) 1.4741(6) 0.031(2) Uani 1 1 d . . .
H36A H 1.8298 1.0647 1.4954 0.037 Uiso 1 1 calc R . .
H36B H 1.8899 1.1655 1.5137 0.037 Uiso 1 1 calc R . .
C37 C 1.5451(7) 1.0270(6) 1.2926(6) 0.031(2) Uani 1 1 d . . .
C38 C 1.6589(6) 1.0544(6) 1.4148(5) 0.025(2) Uani 1 1 d . . .
H38 H 1.6567 1.0118 1.4426 0.030 Uiso 1 1 calc R . .
C39 C 1.5950(6) 1.1001(6) 1.4178(5) 0.024(2) Uani 1 1 d . . .
H39 H 1.5593 1.0761 1.4441 0.029 Uiso 1 1 calc R . .
C40 C 1.7519(7) 1.2014(7) 1.4737(6) 0.035(2) Uani 1 1 d . . .
C41 C 1.4499(6) 1.1004(6) 1.3162(6) 0.027(2) Uani 1 1 d . . .
H41A H 1.4194 1.0846 1.3472 0.032 Uiso 1 1 calc R . .
H41B H 1.4050 1.0629 1.2648 0.032 Uiso 1 1 calc R . .
C42 C 1.6414(7) 1.2560(6) 1.4895(5) 0.027(2) Uani 1 1 d . . .
H42A H 1.5990 1.2301 1.5097 0.033 Uiso 1 1 calc R . .
H42B H 1.7007 1.3009 1.5311 0.033 Uiso 1 1 calc R . .
N1 N 1.4697(5) 1.1899(5) 1.3193(4) 0.0217(17) Uani 1 1 d . . .
N2 N 1.4456(5) 1.2945(5) 1.2759(4) 0.0179(15) Uani 1 1 d . . .
N3 N 1.5986(6) 1.2972(5) 1.4386(4) 0.0256(18) Uani 1 1 d . . .
N4 N 1.5777(5) 1.4007(5) 1.3913(5) 0.0281(18) Uani 1 1 d . . .
N5 N 1.4649(5) 1.3882(5) 1.2015(5) 0.0236(17) Uani 1 1 d . . .
N6 N 1.5406(5) 1.4257(5) 1.1365(4) 0.0234(17) Uani 1 1 d . . .
N7 N 1.6095(5) 1.4903(5) 1.3155(5) 0.0245(18) Uani 1 1 d . . .
N8 N 1.6820(5) 1.5340(5) 1.2494(4) 0.0242(17) Uani 1 1 d . . .
N9 N 1.6401(5) 1.4246(5) 1.0782(4) 0.0248(17) Uani 1 1 d . . .
N10 N 1.7343(5) 1.3837(5) 1.0454(4) 0.0210(16) Uani 1 1 d . . .
N11 N 1.7796(5) 1.5332(5) 1.1899(4) 0.0228(17) Uani 1 1 d . . .
N12 N 1.8755(5) 1.4996(5) 1.1532(4) 0.0255(18) Uani 1 1 d . . .
N13 N 1.8300(5) 1.3128(5) 1.0322(5) 0.0262(18) Uani 1 1 d . . .
N14 N 1.8991(5) 1.2226(5) 1.0503(5) 0.0248(17) Uani 1 1 d . . .
N15 N 1.9688(5) 1.4257(5) 1.1401(4) 0.0246(18) Uani 1 1 d . . .
N16 N 2.0432(5) 1.3408(5) 1.1538(4) 0.0211(16) Uani 1 1 d . . .
N17 N 1.9244(5) 1.1104(5) 1.1019(4) 0.0261(18) Uani 1 1 d . . .
N18 N 1.8955(5) 1.0300(5) 1.1721(4) 0.0212(16) Uani 1 1 d . . .
N19 N 2.0569(5) 1.2295(5) 1.2102(4) 0.0184(16) Uani 1 1 d . . .
N20 N 2.0205(5) 1.1531(5) 1.2813(4) 0.0225(17) Uani 1 1 d . . .
N21 N 1.8202(6) 0.9842(5) 1.2488(5) 0.0298(19) Uani 1 1 d . . .
N22 N 1.7296(6) 0.9822(5) 1.3035(5) 0.0308(19) Uani 1 1 d . . .
N23 N 1.9530(6) 1.1049(5) 1.3597(4) 0.0258(18) Uani 1 1 d . . .
N24 N 1.8624(6) 1.0931(5) 1.4147(4) 0.0269(18) Uani 1 1 d . . .
N25 N 1.6192(6) 1.0124(5) 1.3356(5) 0.0281(19) Uani 1 1 d . . .
N26 N 1.5321(6) 1.0835(5) 1.3405(4) 0.0266(18) Uani 1 1 d . . .
N27 N 1.7521(6) 1.1245(6) 1.4473(5) 0.034(2) Uani 1 1 d . . .
N28 N 1.6616(5) 1.1892(5) 1.4576(5) 0.0263(18) Uani 1 1 d . . .
O1 O 1.4086(5) 1.1677(4) 1.1944(4) 0.0268(15) Uani 1 1 d . . .
O2 O 1.4247(5) 1.2853(4) 1.0958(4) 0.0358(17) Uani 1 1 d . . .
O3 O 1.5804(5) 1.2850(4) 1.0018(5) 0.0408(19) Uani 1 1 d . . .
O4 O 1.7346(4) 1.1647(4) 0.9937(4) 0.0326(17) Uani 1 1 d . . .
O5 O 1.7734(5) 1.0009(4) 1.0560(4) 0.0293(16) Uani 1 1 d . . .
O6 O 1.6619(5) 0.9380(5) 1.1751(4) 0.0437(19) Uani 1 1 d . . .
O7 O 1.4980(6) 0.9988(5) 1.2266(5) 0.046(2) Uani 1 1 d . . .
O8 O 1.7259(4) 1.4310(4) 1.4864(4) 0.0284(15) Uani 1 1 d . . .
O9 O 1.7724(4) 1.5466(5) 1.3716(4) 0.0315(16) Uani 1 1 d . . .
O10 O 1.9306(5) 1.5661(5) 1.2783(4) 0.0395(19) Uani 1 1 d . . .
O11 O 2.0815(5) 1.4473(4) 1.2569(4) 0.0317(16) Uani 1 1 d . . .
O12 O 2.0898(5) 1.3021(4) 1.3266(4) 0.0265(15) Uani 1 1 d . . .
O13 O 1.9888(6) 1.2234(5) 1.4517(5) 0.049(2) Uani 1 1 d . . .
O14 O 1.8245(5) 1.2725(5) 1.5106(5) 0.0410(19) 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'
Ce Ce -0.2486 2.6331 '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 Ce1 O2 137.1(2) . 2_877
O5 Ce1 O6W 135.5(2) . .
O2 Ce1 O6W 72.8(3) 2_877 .
O5 Ce1 O1W 82.2(2) . .
O2 Ce1 O1W 71.1(2) 2_877 .
O6W Ce1 O1W 80.1(3) . .
O5 Ce1 O10W 78.0(2) . .
O2 Ce1 O10W 143.3(2) 2_877 .
O6W Ce1 O10W 88.2(3) . .
O1W Ce1 O10W 137.3(3) . .
O5 Ce1 O7W 78.6(2) . .
O2 Ce1 O7W 98.8(3) 2_877 .
O6W Ce1 O7W 137.8(3) . .
O1W Ce1 O7W 137.5(3) . .
O10W Ce1 O7W 74.3(3) . .
O5 Ce1 O1 136.6(2) . 2_877
O2 Ce1 O1 75.5(2) 2_877 2_877
O6W Ce1 O1 71.3(3) . 2_877
O1W Ce1 O1 141.1(2) . 2_877
O10W Ce1 O1 68.6(2) . 2_877
O7W Ce1 O1 66.6(2) . 2_877
O5 Ce1 O12W 68.3(3) . .
O2 Ce1 O12W 126.3(3) 2_877 .
O6W Ce1 O12W 67.3(3) . .
O1W Ce1 O12W 67.9(3) . .
O10W Ce1 O12W 69.7(3) . .
O7W Ce1 O12W 134.9(3) . .
O1 Ce1 O12W 120.7(3) 2_877 .
O5 Ce1 O2W 71.3(2) . .
O2 Ce1 O2W 68.0(2) 2_877 .
O6W Ce1 O2W 136.0(3) . .
O1W Ce1 O2W 69.2(3) . .
O10W Ce1 O2W 135.6(2) . .
O7W Ce1 O2W 68.9(3) . .
O1 Ce1 O2W 115.6(2) 2_877 .
O12W Ce1 O2W 123.6(3) . .
O8W Ce2 O8 136.3(2) . 2_988
O8W Ce2 O12 70.6(3) . .
O8 Ce2 O12 136.9(2) 2_988 .
O8W Ce2 O3W 80.3(3) . .
O8 Ce2 O3W 83.0(2) 2_988 .
O12 Ce2 O3W 140.0(2) . .
O8W Ce2 O11 71.8(3) . .
O8 Ce2 O11 137.3(2) 2_988 .
O12 Ce2 O11 75.2(2) . .
O3W Ce2 O11 69.9(2) . .
O8W Ce2 O4W 87.4(3) . .
O8 Ce2 O4W 78.7(2) 2_988 .
O12 Ce2 O4W 68.6(2) . .
O3W Ce2 O4W 137.9(3) . .
O11 Ce2 O4W 142.7(2) . .
O8W Ce2 O9W 137.5(3) . .
O8 Ce2 O9W 77.9(2) 2_988 .
O12 Ce2 O9W 67.0(2) . .
O3W Ce2 O9W 137.4(3) . .
O11 Ce2 O9W 100.1(3) . .
O4W Ce2 O9W 74.5(3) . .
O8W Ce2 O11W 68.7(3) . .
O8 Ce2 O11W 67.6(2) 2_988 .
O12 Ce2 O11W 121.5(3) . .
O3W Ce2 O11W 68.8(3) . .
O11 Ce2 O11W 126.2(3) . .
O4W Ce2 O11W 69.2(3) . .
O9W Ce2 O11W 133.7(3) . .
O8W Ce2 O5W 136.0(3) . .
O8 Ce2 O5W 71.8(2) 2_988 .
O12 Ce2 O5W 114.5(2) . .
O3W Ce2 O5W 69.5(3) . .
O11 Ce2 O5W 68.1(2) . .
O4W Ce2 O5W 136.3(3) . .
O9W Ce2 O5W 68.4(3) . .
O11W Ce2 O5W 124.1(3) . .
Cl3 Cd1 Cl6 114.17(11) . .
Cl3 Cd1 Cl2 109.54(13) . .
Cl6 Cd1 Cl2 107.51(14) . .
Cl3 Cd1 Cl4 108.87(13) . .
Cl6 Cd1 Cl4 105.76(14) . .
Cl2 Cd1 Cl4 110.95(12) . .
O1 C1 N1 125.2(9) . .
O1 C1 N2 124.7(9) . .
N1 C1 N2 110.1(8) . .
N1 C2 N3 115.2(7) . .
N1 C2 C3 103.3(7) . .
N3 C2 C3 102.4(7) . .
N1 C2 H2 111.8 . .
N3 C2 H2 111.8 . .
C3 C2 H2 111.8 . .
N4 C3 N2 113.7(8) . .
N4 C3 C2 103.7(7) . .
N2 C3 C2 102.5(7) . .
N4 C3 H3 112.1 . .
N2 C3 H3 112.1 . .
C2 C3 H3 112.1 . .
O8 C4 N3 124.1(8) . .
O8 C4 N4 125.3(8) . .
N3 C4 N4 110.6(8) . .
N5 C5 N2 114.1(7) . .
N5 C5 H5A 108.7 . .
N2 C5 H5A 108.7 . .
N5 C5 H5B 108.7 . .
N2 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
N4 C6 N7 113.5(8) . .
N4 C6 H6A 108.9 . .
N7 C6 H6A 108.9 . .
N4 C6 H6B 108.9 . .
N7 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
O2 C7 N5 125.1(9) . .
O2 C7 N6 125.3(9) . .
N5 C7 N6 109.4(8) . .
N7 C8 N5 115.1(7) . .
N7 C8 C9 103.7(7) . .
N5 C8 C9 103.5(7) . .
N7 C8 H8 111.3 . .
N5 C8 H8 111.3 . .
C9 C8 H8 111.3 . .
N8 C9 N6 114.0(7) . .
N8 C9 C8 103.6(8) . .
N6 C9 C8 103.4(7) . .
N8 C9 H9 111.7 . .
N6 C9 H9 111.7 . .
C8 C9 H9 111.7 . .
O9 C10 N8 126.3(8) . .
O9 C10 N7 123.2(9) . .
N8 C10 N7 110.5(8) . .
N9 C11 N6 112.7(8) . .
N9 C11 H11A 109.1 . .
N6 C11 H11A 109.1 . .
N9 C11 H11B 109.1 . .
N6 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
N8 C12 N11 114.5(8) . .
N8 C12 H12A 108.6 . .
N11 C12 H12A 108.6 . .
N8 C12 H12B 108.6 . .
N11 C12 H12B 108.6 . .
H12A C12 H12B 107.6 . .
O3 C13 N9 126.6(9) . .
O3 C13 N10 123.9(8) . .
N9 C13 N10 109.5(7) . .
N9 C14 N11 113.2(8) . .
N9 C14 C15 103.1(7) . .
N11 C14 C15 103.0(7) . .
N9 C14 H14 112.3 . .
N11 C14 H14 112.3 . .
C15 C14 H14 112.3 . .
N12 C15 N10 114.0(7) . .
N12 C15 C14 104.0(7) . .
N10 C15 C14 103.5(7) . .
N12 C15 H15 111.6 . .
N10 C15 H15 111.6 . .
C14 C15 H15 111.6 . .
O10 C16 N11 126.4(9) . .
O10 C16 N12 126.3(8) . .
N11 C16 N12 107.3(8) . .
N13 C17 N10 112.1(8) . .
N13 C17 H17A 109.2 . .
N10 C17 H17A 109.2 . .
N13 C17 H17B 109.2 . .
N10 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
N12 C18 N15 112.8(8) . .
N12 C18 H18A 109.0 . .
N15 C18 H18A 109.0 . .
N12 C18 H18B 109.0 . .
N15 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
O4 C19 N14 126.2(8) . .
O4 C19 N13 124.1(8) . .
N14 C19 N13 109.6(8) . .
N13 C20 N15 113.2(8) . .
N13 C20 C21 104.3(7) . .
N15 C20 C21 101.3(7) . .
N13 C20 H20 112.4 . .
N15 C20 H20 112.4 . .
C21 C20 H20 112.4 . .
N14 C21 N16 115.0(8) . .
N14 C21 C20 102.6(7) . .
N16 C21 C20 103.5(7) . .
N14 C21 H21 111.7 . .
N16 C21 H21 111.7 . .
C20 C21 H21 111.7 . .
O11 C22 N15 125.2(8) . .
O11 C22 N16 124.7(8) . .
N15 C22 N16 110.1(8) . .
N14 C23 N17 110.4(8) . .
N14 C23 H23A 109.6 . .
N17 C23 H23A 109.6 . .
N14 C23 H23B 109.6 . .
N17 C23 H23B 109.6 . .
H23A C23 H23B 108.1 . .
N19 C24 N16 117.5(8) . .
N19 C24 H24A 107.9 . .
N16 C24 H24A 107.9 . .
N19 C24 H24B 107.9 . .
N16 C24 H24B 107.9 . .
H24A C24 H24B 107.2 . .
O5 C25 N17 125.8(9) . .
O5 C25 N18 124.4(8) . .
N17 C25 N18 109.8(8) . .
N17 C26 N19 113.3(7) . .
N17 C26 C27 102.8(7) . .
N19 C26 C27 103.9(7) . .
N17 C26 H26 112.1 . .
N19 C26 H26 112.1 . .
C27 C26 H26 112.1 . .
N18 C27 N20 114.1(7) . .
N18 C27 C26 103.5(7) . .
N20 C27 C26 102.8(7) . .
N18 C27 H27 111.9 . .
N20 C27 H27 111.9 . .
C26 C27 H27 111.9 . .
O12 C28 N20 124.8(9) . .
O12 C28 N19 123.4(9) . .
N20 C28 N19 111.9(8) . .
N18 C29 N21 115.1(8) . .
N18 C29 H29A 108.5 . .
N21 C29 H29A 108.5 . .
N18 C29 H29B 108.5 . .
N21 C29 H29B 108.5 . .
H29A C29 H29B 107.5 . .
N23 C30 N20 112.4(7) . .
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 126.2(10) . .
O6 C31 N22 125.0(9) . .
N21 C31 N22 108.7(8) . .
N21 C32 C33 105.7(8) . .
N21 C32 N23 113.0(8) . .
C33 C32 N23 104.0(7) . .
N21 C32 H32 111.3 . .
C33 C32 H32 111.3 . .
N23 C32 H32 111.3 . .
N24 C33 N22 112.1(8) . .
N24 C33 C32 104.7(8) . .
N22 C33 C32 103.8(8) . .
N24 C33 H33 111.9 . .
N22 C33 H33 111.9 . .
C32 C33 H33 111.9 . .
O13 C34 N24 127.1(10) . .
O13 C34 N23 122.5(9) . .
N24 C34 N23 110.4(8) . .
N22 C35 N25 112.1(8) . .
N22 C35 H35A 109.2 . .
N25 C35 H35A 109.2 . .
N22 C35 H35B 109.2 . .
N25 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
N27 C36 N24 112.0(8) . .
N27 C36 H36A 109.2 . .
N24 C36 H36A 109.2 . .
N27 C36 H36B 109.2 . .
N24 C36 H36B 109.2 . .
H36A C36 H36B 107.9 . .
O7 C37 N25 127.8(10) . .
O7 C37 N26 124.8(10) . .
N25 C37 N26 107.4(9) . .
N27 C38 N25 113.7(8) . .
N27 C38 C39 104.2(7) . .
N25 C38 C39 103.1(7) . .
N27 C38 H38 111.8 . .
N25 C38 H38 111.8 . .
C39 C38 H38 111.8 . .
N28 C39 N26 114.9(8) . .
N28 C39 C38 103.0(7) . .
N26 C39 C38 104.0(7) . .
N28 C39 H39 111.5 . .
N26 C39 H39 111.5 . .
C38 C39 H39 111.5 . .
O14 C40 N27 125.1(9) . .
O14 C40 N28 125.0(9) . .
N27 C40 N28 109.8(9) . .
N26 C41 N1 114.0(7) . .
N26 C41 H41A 108.8 . .
N1 C41 H41A 108.8 . .
N26 C41 H41B 108.8 . .
N1 C41 H41B 108.8 . .
H41A C41 H41B 107.7 . .
N3 C42 N28 115.2(8) . .
N3 C42 H42A 108.5 . .
N28 C42 H42A 108.5 . .
N3 C42 H42B 108.5 . .
N28 C42 H42B 108.5 . .
H42A C42 H42B 107.5 . .
C1 N1 C2 112.1(7) . .
C1 N1 C41 122.2(8) . .
C2 N1 C41 123.1(8) . .
C1 N2 C5 124.0(7) . .
C1 N2 C3 111.9(7) . .
C5 N2 C3 122.9(7) . .
C4 N3 C42 125.4(8) . .
C4 N3 C2 111.5(7) . .
C42 N3 C2 122.3(8) . .
C4 N4 C3 111.4(8) . .
C4 N4 C6 123.9(8) . .
C3 N4 C6 124.1(8) . .
C7 N5 C5 122.3(7) . .
C7 N5 C8 112.2(7) . .
C5 N5 C8 125.2(8) . .
C7 N6 C9 111.2(7) . .
C7 N6 C11 125.0(8) . .
C9 N6 C11 122.0(8) . .
C10 N7 C8 110.6(8) . .
C10 N7 C6 123.6(8) . .
C8 N7 C6 124.4(7) . .
C10 N8 C12 123.1(8) . .
C10 N8 C9 111.5(7) . .
C12 N8 C9 123.8(8) . .
C13 N9 C11 123.1(8) . .
C13 N9 C14 112.4(7) . .
C11 N9 C14 120.7(8) . .
C13 N10 C17 121.7(8) . .
C13 N10 C15 110.9(7) . .
C17 N10 C15 122.0(7) . .
C16 N11 C12 120.5(8) . .
C16 N11 C14 113.0(8) . .
C12 N11 C14 122.0(8) . .
C16 N12 C18 122.6(7) . .
C16 N12 C15 112.0(7) . .
C18 N12 C15 122.3(8) . .
C19 N13 C20 111.7(7) . .
C19 N13 C17 121.0(8) . .
C20 N13 C17 124.2(8) . .
C19 N14 C21 111.4(7) . .
C19 N14 C23 122.1(8) . .
C21 N14 C23 123.8(7) . .
C22 N15 C18 122.7(8) . .
C22 N15 C20 112.7(7) . .
C18 N15 C20 121.4(8) . .
C22 N16 C24 123.3(8) . .
C22 N16 C21 112.2(7) . .
C24 N16 C21 123.9(7) . .
C25 N17 C26 111.9(8) . .
C25 N17 C23 122.9(8) . .
C26 N17 C23 124.7(8) . .
C25 N18 C29 124.1(8) . .
C25 N18 C27 111.6(7) . .
C29 N18 C27 123.7(8) . .
C28 N19 C24 125.2(8) . .
C28 N19 C26 110.1(8) . .
C24 N19 C26 124.1(7) . .
C28 N20 C30 122.7(8) . .
C28 N20 C27 111.2(8) . .
C30 N20 C27 121.8(8) . .
C31 N21 C29 123.9(9) . .
C31 N21 C32 110.7(8) . .
C29 N21 C32 123.6(8) . .
C31 N22 C35 121.9(8) . .
C31 N22 C33 110.8(8) . .
C35 N22 C33 122.7(9) . .
C34 N23 C30 125.8(8) . .
C34 N23 C32 108.3(8) . .
C30 N23 C32 123.3(8) . .
C34 N24 C33 112.4(8) . .
C34 N24 C36 123.3(8) . .
C33 N24 C36 122.5(8) . .
C37 N25 C35 123.7(9) . .
C37 N25 C38 113.7(8) . .
C35 N25 C38 121.1(8) . .
C37 N26 C41 122.7(8) . .
C37 N26 C39 111.5(8) . .
C41 N26 C39 123.4(8) . .
C40 N27 C38 110.9(8) . .
C40 N27 C36 121.4(9) . .
C38 N27 C36 123.7(8) . .
C40 N28 C39 111.8(8) . .
C40 N28 C42 122.2(8) . .
C39 N28 C42 125.2(8) . .
C1 O1 Ce1 160.7(6) . 2_877
C7 O2 Ce1 154.1(7) . 2_877
C25 O5 Ce1 154.4(6) . .
C4 O8 Ce2 153.3(6) . 2_988
C22 O11 Ce2 154.4(6) . .
C28 O12 Ce2 161.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Ce1 2.506(7) .
O2W Ce1 2.561(7) .
O3W Ce2 2.507(7) .
O4W Ce2 2.526(8) .
O5W Ce2 2.578(8) .
O6W Ce1 2.503(7) .
O7W Ce1 2.525(7) .
O8W Ce2 2.484(7) .
O9W Ce2 2.529(8) .
O10W Ce1 2.520(7) .
O11W Ce2 2.530(7) .
O12W Ce1 2.556(8) .
Ce1 O5 2.496(6) .
Ce1 O2 2.498(7) 2_877
Ce1 O1 2.529(7) 2_877
Ce2 O8 2.493(7) 2_988
Ce2 O12 2.504(6) .
Ce2 O11 2.513(7) .
Cd1 Cl3 2.440(3) .
Cd1 Cl6 2.450(3) .
Cd1 Cl2 2.452(4) .
Cd1 Cl4 2.456(4) .
C1 O1 1.223(11) .
C1 N1 1.343(13) .
C1 N2 1.344(12) .
C2 N1 1.446(12) .
C2 N3 1.461(11) .
C2 C3 1.553(13) .
C2 H2 0.9900 .
C3 N4 1.431(12) .
C3 N2 1.461(12) .
C3 H3 0.9900 .
C4 O8 1.267(11) .
C4 N3 1.334(12) .
C4 N4 1.351(12) .
C5 N5 1.410(12) .
C5 N2 1.450(12) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.437(12) .
C6 N7 1.460(12) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.239(11) .
C7 N5 1.346(12) .
C7 N6 1.362(13) .
C8 N7 1.451(12) .
C8 N5 1.464(11) .
C8 C9 1.524(13) .
C8 H8 0.9900 .
C9 N8 1.454(11) .
C9 N6 1.476(12) .
C9 H9 0.9900 .
C10 O9 1.255(12) .
C10 N8 1.330(13) .
C10 N7 1.362(12) .
C11 N9 1.428(11) .
C11 N6 1.482(12) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.429(12) .
C12 N11 1.443(12) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.224(11) .
C13 N9 1.356(12) .
C13 N10 1.374(11) .
C14 N9 1.458(11) .
C14 N11 1.461(13) .
C14 C15 1.556(12) .
C14 H14 0.9900 .
C15 N12 1.457(12) .
C15 N10 1.470(11) .
C15 H15 0.9900 .
C16 O10 1.195(12) .
C16 N11 1.379(11) .
C16 N12 1.400(12) .
C17 N13 1.437(11) .
C17 N10 1.462(12) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N12 1.432(11) .
C18 N15 1.458(11) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.255(11) .
C19 N14 1.351(12) .
C19 N13 1.371(11) .
C20 N13 1.398(12) .
C20 N15 1.502(12) .
C20 C21 1.567(12) .
C20 H20 0.9900 .
C21 N14 1.439(12) .
C21 N16 1.469(12) .
C21 H21 0.9900 .
C22 O11 1.242(12) .
C22 N15 1.336(12) .
C22 N16 1.356(12) .
C23 N14 1.460(11) .
C23 N17 1.471(13) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N19 1.401(12) .
C24 N16 1.409(11) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.255(11) .
C25 N17 1.347(12) .
C25 N18 1.356(12) .
C26 N17 1.450(12) .
C26 N19 1.460(11) .
C26 C27 1.549(14) .
C26 H26 0.9900 .
C27 N18 1.444(11) .
C27 N20 1.460(12) .
C27 H27 0.9900 .
C28 O12 1.251(12) .
C28 N20 1.335(12) .
C28 N19 1.348(12) .
C29 N18 1.440(12) .
C29 N21 1.458(13) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N23 1.433(12) .
C30 N20 1.457(13) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.208(12) .
C31 N21 1.344(13) .
C31 N22 1.395(13) .
C32 N21 1.461(13) .
C32 C33 1.481(15) .
C32 N23 1.498(11) .
C32 H32 0.9900 .
C33 N24 1.449(13) .
C33 N22 1.453(13) .
C33 H33 0.9900 .
C34 O13 1.236(12) .
C34 N24 1.311(13) .
C34 N23 1.382(13) .
C35 N22 1.440(13) .
C35 N25 1.448(12) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N27 1.437(12) .
C36 N24 1.468(12) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.192(13) .
C37 N25 1.354(13) .
C37 N26 1.415(13) .
C38 N27 1.436(12) .
C38 N25 1.453(13) .
C38 C39 1.552(13) .
C38 H38 0.9900 .
C39 N28 1.432(12) .
C39 N26 1.445(13) .
C39 H39 0.9900 .
C40 O14 1.258(13) .
C40 N27 1.358(13) .
C40 N28 1.367(13) .
C41 N26 1.430(12) .
C41 N1 1.446(11) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N3 1.442(12) .
C42 N28 1.446(12) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O1 Ce1 2.529(7) 2_877
O2 Ce1 2.498(7) 2_877
O8 Ce2 2.493(6) 2_988
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 1464 793 ' '
2 0.249 0.687 0.792 65 28 ' '
3 0.241 0.203 0.211 6 2 ' '
4 0.751 0.313 0.208 65 30 ' '
5 0.759 0.797 0.789 5 2 ' '
