#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:08:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179441 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/38/4333835.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_4333835
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 H52 Ce N28 O19, 2(Cd Cl4), H3 O, 21(H2 O)'
_chemical_formula_sum            'C42 H97 Cd2 Ce Cl8 N28 O41'
_chemical_formula_weight         2299.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.358(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8742(14)
_cell_length_b                   17.1423(14)
_cell_length_c                   28.859(2)
_cell_measurement_temperature    223(2)
_cell_volume                     8311.4(11)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0857
_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       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            72963
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.7194
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       prism
_exptl_crystal_F_000             4652
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         16045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0465
_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)+(0.0488P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                11180
_reflns_number_total             16045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302145j_si_001_05.cif
_cod_data_source_block           p2'
_cod_original_cell_volume        8311.5(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4333835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O6W O 0.6841(3) 0.4091(3) 0.21177(19) 0.0886(15) Uani 1 1 d .
Cl1 Cl 0.12020(8) 0.58332(8) 0.12414(5) 0.0567(4) Uani 1 1 d .
Cl2 Cl 0.63700(8) 0.73213(8) 0.02422(4) 0.0501(3) Uani 1 1 d .
Cl3 Cl 0.35158(8) 0.62079(8) 0.12070(4) 0.0553(4) Uani 1 1 d .
Cl4 Cl 0.28049(9) 0.43611(8) 0.19845(6) 0.0628(4) Uani 1 1 d .
Cl5 Cl 0.88720(8) 0.71901(10) 0.03367(5) 0.0659(4) Uani 1 1 d .
Cl6 Cl 0.74974(9) 0.59419(8) -0.06156(5) 0.0609(4) Uani 1 1 d .
Cl7 Cl 0.24959(9) 0.65015(10) 0.23955(6) 0.0768(5) Uani 1 1 d .
Cl8 Cl 0.75916(12) 0.82409(12) -0.06926(8) 0.1024(7) Uani 1 1 d .
Cd1 Cd 0.76102(2) 0.71214(2) -0.014696(14) 0.05159(12) Uani 1 1 d .
Cd2 Cd 0.25146(2) 0.56801(2) 0.168763(14) 0.04918(12) Uani 1 1 d .
O1W O 0.4958(3) -0.0177(2) 0.10385(14) 0.0656(11) Uani 1 1 d .
O2W O 0.6654(2) 0.1439(2) 0.15997(15) 0.0676(11) Uani 1 1 d .
O3W O 0.7538(3) -0.0014(2) 0.18508(18) 0.0836(15) Uani 1 1 d .
O4W O 0.6582(3) 0.0290(3) 0.08966(14) 0.0867(15) Uani 1 1 d .
O5W O 0.6647(3) -0.0929(3) 0.23568(19) 0.1053(17) Uani 1 1 d .
Ce1 Ce 0.605838(16) 0.009638(14) 0.167853(9) 0.03392(9) Uani 1 1 d .
C1 C 0.6048(3) 0.1166(2) 0.27517(15) 0.0296(10) Uani 1 1 d .
C2 C 0.6317(3) 0.1857(2) 0.34403(15) 0.0300(10) Uani 1 1 d .
H2 H 0.6321 0.1588 0.3744 0.036 Uiso 1 1 calc R
C3 C 0.5460(3) 0.2044(2) 0.32263(16) 0.0338(10) Uani 1 1 d .
H3 H 0.5060 0.1931 0.3447 0.041 Uiso 1 1 calc R
C4 C 0.6203(3) 0.3191(3) 0.32966(15) 0.0331(10) Uani 1 1 d .
C5 C 0.4617(3) 0.1400(2) 0.25482(16) 0.0339(10) Uani 1 1 d .
H5A H 0.4609 0.0860 0.2436 0.041 Uiso 1 1 calc R
H5B H 0.4181 0.1459 0.2748 0.041 Uiso 1 1 calc R
C6 C 0.4824(3) 0.3316(3) 0.29188(18) 0.0415(12) Uani 1 1 d .
H6A H 0.4344 0.3136 0.3054 0.050 Uiso 1 1 calc R
H6B H 0.4904 0.3865 0.3005 0.050 Uiso 1 1 calc R
C7 C 0.4689(3) 0.1722(2) 0.17251(16) 0.0324(10) Uani 1 1 d .
C8 C 0.4162(3) 0.2693(2) 0.21798(16) 0.0338(10) Uani 1 1 d .
H8 H 0.3629 0.2697 0.2297 0.041 Uiso 1 1 calc R
C9 C 0.4131(3) 0.2973(2) 0.16655(16) 0.0328(10) Uani 1 1 d .
H9 H 0.3577 0.3060 0.1531 0.039 Uiso 1 1 calc R
C10 C 0.4880(3) 0.3860(3) 0.21339(18) 0.0387(12) Uani 1 1 d .
C11 C 0.4496(3) 0.2268(2) 0.09373(16) 0.0383(11) Uani 1 1 d .
H11A H 0.4623 0.1730 0.0857 0.046 Uiso 1 1 calc R
H11B H 0.3958 0.2382 0.0796 0.046 Uiso 1 1 calc R
C12 C 0.4507(3) 0.4271(3) 0.13315(19) 0.0446(13) Uani 1 1 d .
H12A H 0.4632 0.4780 0.1474 0.053 Uiso 1 1 calc R
H12B H 0.3953 0.4286 0.1197 0.053 Uiso 1 1 calc R
C13 C 0.5694(3) 0.2512(3) 0.05346(17) 0.0457(13) Uani 1 1 d .
C14 C 0.4827(3) 0.3581(2) 0.06054(16) 0.0391(11) Uani 1 1 d .
H14 H 0.4268 0.3622 0.0468 0.047 Uiso 1 1 calc R
C15 C 0.5436(3) 0.3772(3) 0.02458(17) 0.0410(12) Uani 1 1 d .
H15 H 0.5164 0.3829 -0.0072 0.049 Uiso 1 1 calc R
C16 C 0.5538(3) 0.4711(3) 0.08393(19) 0.0420(12) Uani 1 1 d .
C17 C 0.6538(4) 0.2947(3) -0.00626(19) 0.0548(15) Uani 1 1 d .
H17A H 0.6618 0.2382 -0.0078 0.066 Uiso 1 1 calc R
H17B H 0.6311 0.3120 -0.0371 0.066 Uiso 1 1 calc R
C18 C 0.6325(3) 0.4968(2) 0.01763(19) 0.0411(12) Uani 1 1 d .
H18A H 0.6314 0.5506 0.0291 0.049 Uiso 1 1 calc R
H18B H 0.6147 0.4976 -0.0157 0.049 Uiso 1 1 calc R
C19 C 0.7972(4) 0.2903(3) 0.01544(19) 0.0536(15) Uani 1 1 d .
C20 C 0.7443(3) 0.4130(3) -0.00753(17) 0.0408(12) Uani 1 1 d .
H20 H 0.7262 0.4253 -0.0403 0.049 Uiso 1 1 calc R
C21 C 0.8348(3) 0.4195(3) 0.00177(17) 0.0438(12) Uani 1 1 d .
H21 H 0.8596 0.4363 -0.0264 0.053 Uiso 1 1 calc R
C22 C 0.7732(3) 0.5106(2) 0.04731(16) 0.0343(11) Uani 1 1 d .
C23 C 0.9401(4) 0.3136(3) 0.01623(18) 0.0581(16) Uani 1 1 d .
H23A H 0.9651 0.3397 -0.0089 0.070 Uiso 1 1 calc R
H23B H 0.9389 0.2576 0.0094 0.070 Uiso 1 1 calc R
C24 C 0.9199(3) 0.5080(3) 0.05709(19) 0.0438(12) Uani 1 1 d .
H24A H 0.9103 0.5563 0.0738 0.053 Uiso 1 1 calc R
H24B H 0.9512 0.5214 0.0313 0.053 Uiso 1 1 calc R
C25 C 1.0251(3) 0.2671(3) 0.08543(18) 0.0472(13) Uani 1 1 d .
C26 C 1.0227(3) 0.4014(3) 0.07497(17) 0.0426(12) Uani 1 1 d .
H26 H 1.0557 0.4236 0.0516 0.051 Uiso 1 1 calc R
C27 C 1.0734(3) 0.3802(3) 0.11982(16) 0.0402(12) Uani 1 1 d .
H27 H 1.1273 0.4034 0.1208 0.048 Uiso 1 1 calc R
C28 C 0.9692(3) 0.4647(3) 0.13515(18) 0.0406(12) Uani 1 1 d .
C29 C 1.1233(3) 0.2529(3) 0.15345(17) 0.0464(13) Uani 1 1 d .
H29A H 1.1767 0.2758 0.1585 0.056 Uiso 1 1 calc R
H29B H 1.1290 0.2002 0.1411 0.056 Uiso 1 1 calc R
C30 C 1.0645(3) 0.4330(3) 0.20147(17) 0.0416(12) Uani 1 1 d .
H30A H 1.0397 0.4800 0.2129 0.050 Uiso 1 1 calc R
H30B H 1.1210 0.4445 0.1993 0.050 Uiso 1 1 calc R
C31 C 1.0491(3) 0.1837(3) 0.21042(18) 0.0420(12) Uani 1 1 d .
C32 C 1.1092(3) 0.3006(2) 0.23542(16) 0.0348(11) Uani 1 1 d .
H32 H 1.1665 0.3142 0.2392 0.042 Uiso 1 1 calc R
C33 C 1.0832(3) 0.2549(2) 0.27767(16) 0.0348(11) Uani 1 1 d .
H33 H 1.1296 0.2347 0.2977 0.042 Uiso 1 1 calc R
C34 C 1.0269(3) 0.3792(3) 0.27615(16) 0.0344(11) Uani 1 1 d .
C35 C 1.0027(3) 0.1304(2) 0.28177(17) 0.0376(11) Uani 1 1 d .
H35A H 1.0421 0.1143 0.3071 0.045 Uiso 1 1 calc R
H35B H 0.9921 0.0855 0.2611 0.045 Uiso 1 1 calc R
C36 C 1.0183(3) 0.3031(2) 0.34848(16) 0.0343(11) Uani 1 1 d .
H36A H 1.0186 0.3543 0.3636 0.041 Uiso 1 1 calc R
H36B H 1.0587 0.2708 0.3659 0.041 Uiso 1 1 calc R
C37 C 0.8585(3) 0.1188(2) 0.28609(17) 0.0368(11) Uani 1 1 d .
C38 C 0.9289(3) 0.1839(2) 0.34788(15) 0.0305(10) Uani 1 1 d .
H38 H 0.9651 0.1553 0.3709 0.037 Uiso 1 1 calc R
C39 C 0.8405(3) 0.1755(2) 0.35748(14) 0.0283(10) Uani 1 1 d .
H39 H 0.8349 0.1481 0.3872 0.034 Uiso 1 1 calc R
C40 C 0.8738(3) 0.3072(2) 0.35787(14) 0.0292(10) Uani 1 1 d .
C41 C 0.7327(3) 0.0889(2) 0.31831(16) 0.0364(11) Uani 1 1 d .
H41A H 0.7313 0.0640 0.3488 0.044 Uiso 1 1 calc R
H41B H 0.7315 0.0475 0.2948 0.044 Uiso 1 1 calc R
C42 C 0.7397(3) 0.2765(3) 0.37866(15) 0.0338(11) Uani 1 1 d .
H42A H 0.7368 0.2470 0.4076 0.041 Uiso 1 1 calc R
H42B H 0.7419 0.3320 0.3867 0.041 Uiso 1 1 calc R
N1 N 0.6626(2) 0.13731(19) 0.30920(12) 0.0295(8) Uani 1 1 d .
N2 N 0.5370(2) 0.15379(19) 0.28274(13) 0.0331(9) Uani 1 1 d .
N3 N 0.6680(2) 0.26185(19) 0.34824(12) 0.0306(8) Uani 1 1 d .
N4 N 0.5498(2) 0.2870(2) 0.31217(14) 0.0375(9) Uani 1 1 d .
N5 N 0.4476(2) 0.19120(19) 0.21574(13) 0.0326(9) Uani 1 1 d .
N6 N 0.4502(2) 0.23276(19) 0.14384(12) 0.0330(9) Uani 1 1 d .
N7 N 0.4690(2) 0.3262(2) 0.24175(13) 0.0360(9) Uani 1 1 d .
N8 N 0.4584(2) 0.36844(19) 0.16870(14) 0.0367(9) Uani 1 1 d .
N9 N 0.5046(2) 0.2782(2) 0.07427(13) 0.0370(9) Uani 1 1 d .
N10 N 0.5963(3) 0.3106(2) 0.02734(14) 0.0439(10) Uani 1 1 d .
N11 N 0.5015(2) 0.4146(2) 0.09634(14) 0.0399(10) Uani 1 1 d .
N12 N 0.5772(2) 0.4504(2) 0.04151(14) 0.0404(10) Uani 1 1 d .
N13 N 0.7282(3) 0.3308(2) 0.00371(15) 0.0477(11) Uani 1 1 d .
N14 N 0.8592(3) 0.3413(2) 0.01601(15) 0.0513(11) Uani 1 1 d .
N15 N 0.7137(2) 0.4681(2) 0.02378(13) 0.0375(9) Uani 1 1 d .
N16 N 0.8451(2) 0.4773(2) 0.03832(14) 0.0388(10) Uani 1 1 d .
N17 N 0.9894(3) 0.3264(2) 0.05989(15) 0.0531(12) Uani 1 1 d .
N18 N 1.0765(3) 0.2986(2) 0.11958(14) 0.0420(10) Uani 1 1 d .
N19 N 0.9661(2) 0.4563(2) 0.08812(13) 0.0363(9) Uani 1 1 d .
N20 N 1.0271(2) 0.4142(2) 0.15534(13) 0.0358(9) Uani 1 1 d .
N21 N 1.0902(2) 0.2475(2) 0.19759(13) 0.0386(9) Uani 1 1 d .
N22 N 1.0357(2) 0.19254(19) 0.25603(14) 0.0364(9) Uani 1 1 d .
N23 N 1.0579(2) 0.36975(19) 0.23478(13) 0.0360(9) Uani 1 1 d .
N24 N 1.0397(2) 0.31269(19) 0.30147(12) 0.0319(9) Uani 1 1 d .
N25 N 0.9300(2) 0.1523(2) 0.30114(13) 0.0324(9) Uani 1 1 d .
N26 N 0.8051(2) 0.1314(2) 0.31777(12) 0.0309(8) Uani 1 1 d .
N27 N 0.9409(2) 0.26746(19) 0.35077(12) 0.0322(9) Uani 1 1 d .
N28 N 0.8127(2) 0.25536(19) 0.35865(12) 0.0294(8) Uani 1 1 d .
O1 O 0.61336(18) 0.07128(17) 0.24354(10) 0.0354(7) Uani 1 1 d .
O2 O 0.49638(19) 0.10942(16) 0.16194(11) 0.0395(8) Uani 1 1 d .
O3 O 0.5943(3) 0.1848(2) 0.05584(14) 0.0720(13) Uani 1 1 d .
O4 O 0.8015(3) 0.2202(2) 0.02318(16) 0.0758(13) Uani 1 1 d .
O5 O 1.0128(3) 0.1970(2) 0.07768(14) 0.0664(11) Uani 1 1 d .
O6 O 1.0286(2) 0.1285(2) 0.18603(13) 0.0580(10) Uani 1 1 d .
O7 O 0.84612(19) 0.08296(18) 0.24917(11) 0.0424(8) Uani 1 1 d .
O8 O 0.6358(2) 0.38957(17) 0.32985(12) 0.0467(9) Uani 1 1 d .
O9 O 0.5255(2) 0.44413(17) 0.22577(13) 0.0499(9) Uani 1 1 d .
O10 O 0.5753(2) 0.52781(18) 0.10650(14) 0.0569(10) Uani 1 1 d .
O11 O 0.76448(19) 0.56715(18) 0.07155(11) 0.0411(8) Uani 1 1 d .
O12 O 0.9281(2) 0.50878(19) 0.15615(12) 0.0486(9) Uani 1 1 d .
O13 O 0.9931(2) 0.43860(16) 0.28886(11) 0.0409(8) Uani 1 1 d .
O14 O 0.86887(19) 0.37777(16) 0.36245(11) 0.0393(8) 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'
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
Cl6 Cd1 Cl5 112.20(6) . .
Cl6 Cd1 Cl8 107.14(7) . .
Cl5 Cd1 Cl8 106.55(7) . .
Cl6 Cd1 Cl2 109.88(5) . .
Cl5 Cd1 Cl2 117.46(5) . .
Cl8 Cd1 Cl2 102.62(5) . .
Cl4 Cd2 Cl3 114.31(5) . .
Cl4 Cd2 Cl1 114.87(5) . .
Cl3 Cd2 Cl1 107.27(5) . .
Cl4 Cd2 Cl7 104.65(6) . .
Cl3 Cd2 Cl7 108.54(5) . .
Cl1 Cd2 Cl7 106.79(5) . .
O1 Ce1 O14 136.20(10) . 2_645
O1 Ce1 O13 75.06(10) . 2_645
O14 Ce1 O13 82.91(10) 2_645 2_645
O1 Ce1 O3W 83.49(12) . .
O14 Ce1 O3W 78.45(11) 2_645 .
O13 Ce1 O3W 124.37(15) 2_645 .
O1 Ce1 O2 74.93(10) . .
O14 Ce1 O2 138.42(10) 2_645 .
O13 Ce1 O2 81.04(10) 2_645 .
O3W Ce1 O2 141.02(11) . .
O1 Ce1 O4W 139.22(13) . .
O14 Ce1 O4W 73.61(13) 2_645 .
O13 Ce1 O4W 145.07(13) 2_645 .
O3W Ce1 O4W 76.20(18) . .
O2 Ce1 O4W 99.58(14) . .
O1 Ce1 O2W 72.30(12) . .
O14 Ce1 O2W 135.73(11) 2_645 .
O13 Ce1 O2W 141.19(11) 2_645 .
O3W Ce1 O2W 71.94(14) . .
O2 Ce1 O2W 70.73(12) . .
O4W Ce1 O2W 67.92(14) . .
O1 Ce1 O1W 135.32(12) . .
O14 Ce1 O1W 73.30(11) 2_645 .
O13 Ce1 O1W 78.21(13) 2_645 .
O3W Ce1 O1W 141.08(14) . .
O2 Ce1 O1W 65.97(11) . .
O4W Ce1 O1W 70.55(16) . .
O2W Ce1 O1W 111.87(13) . .
O1 Ce1 O5W 69.56(14) . .
O14 Ce1 O5W 66.72(14) 2_645 .
O13 Ce1 O5W 62.92(14) 2_645 .
O3W Ce1 O5W 61.54(17) . .
O2 Ce1 O5W 134.33(14) . .
O4W Ce1 O5W 126.07(17) . .
O2W Ce1 O5W 121.74(15) . .
O1W Ce1 O5W 126.28(14) . .
O1 C1 N2 125.9(4) . .
O1 C1 N1 125.3(4) . .
N2 C1 N1 108.8(4) . .
N1 C2 N3 113.7(3) . .
N1 C2 C3 103.1(3) . .
N3 C2 C3 102.6(3) . .
N1 C2 H2 112.2 . .
N3 C2 H2 112.2 . .
C3 C2 H2 112.2 . .
N2 C3 N4 115.2(4) . .
N2 C3 C2 102.7(3) . .
N4 C3 C2 103.2(3) . .
N2 C3 H3 111.7 . .
N4 C3 H3 111.7 . .
C2 C3 H3 111.7 . .
O8 C4 N3 126.3(4) . .
O8 C4 N4 124.9(4) . .
N3 C4 N4 108.7(4) . .
N5 C5 N2 114.1(3) . .
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 . .
N7 C6 N4 114.4(4) . .
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 N6 126.8(4) . .
O2 C7 N5 125.1(4) . .
N6 C7 N5 108.0(4) . .
N5 C8 N7 115.7(4) . .
N5 C8 C9 102.9(3) . .
N7 C8 C9 102.0(3) . .
N5 C8 H8 111.8 . .
N7 C8 H8 111.8 . .
C9 C8 H8 111.8 . .
N8 C9 N6 114.5(4) . .
N8 C9 C8 104.5(4) . .
N6 C9 C8 102.5(3) . .
N8 C9 H9 111.6 . .
N6 C9 H9 111.6 . .
C8 C9 H9 111.6 . .
O9 C10 N7 125.6(5) . .
O9 C10 N8 126.2(5) . .
N7 C10 N8 108.2(4) . .
N9 C11 N6 113.8(4) . .
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 . .
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 126.7(5) . .
O3 C13 N9 125.2(5) . .
N10 C13 N9 107.9(4) . .
N11 C14 N9 113.9(4) . .
N11 C14 C15 102.9(4) . .
N9 C14 C15 102.1(4) . .
N11 C14 H14 112.4 . .
N9 C14 H14 112.4 . .
C15 C14 H14 112.4 . .
N10 C15 N12 116.6(4) . .
N10 C15 C14 103.8(3) . .
N12 C15 C14 102.7(4) . .
N10 C15 H15 111.1 . .
N12 C15 H15 111.1 . .
C14 C15 H15 111.1 . .
O10 C16 N12 126.5(4) . .
O10 C16 N11 126.3(5) . .
N12 C16 N11 107.2(4) . .
N13 C17 N10 114.7(4) . .
N13 C17 H17A 108.6 . .
N10 C17 H17A 108.6 . .
N13 C17 H17B 108.6 . .
N10 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
N12 C18 N15 113.5(4) . .
N12 C18 H18A 108.9 . .
N15 C18 H18A 108.9 . .
N12 C18 H18B 108.9 . .
N15 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
O4 C19 N14 126.6(6) . .
O4 C19 N13 125.2(6) . .
N14 C19 N13 108.1(4) . .
N15 C20 N13 113.9(4) . .
N15 C20 C21 104.7(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 114.5(4) . .
N16 C21 C20 103.2(4) . .
N14 C21 C20 103.6(4) . .
N16 C21 H21 111.7 . .
N14 C21 H21 111.7 . .
C20 C21 H21 111.7 . .
O11 C22 N15 126.1(4) . .
O11 C22 N16 126.3(5) . .
N15 C22 N16 107.6(4) . .
N14 C23 N17 114.7(4) . .
N14 C23 H23A 108.6 . .
N17 C23 H23A 108.6 . .
N14 C23 H23B 108.6 . .
N17 C23 H23B 108.6 . .
H23A C23 H23B 107.6 . .
N16 C24 N19 114.8(4) . .
N16 C24 H24A 108.6 . .
N19 C24 H24A 108.6 . .
N16 C24 H24B 108.6 . .
N19 C24 H24B 108.6 . .
H24A C24 H24B 107.5 . .
O5 C25 N18 127.0(5) . .
O5 C25 N17 124.7(6) . .
N18 C25 N17 108.3(5) . .
N19 C26 N17 114.6(4) . .
N19 C26 C27 105.7(4) . .
N17 C26 C27 102.3(4) . .
N19 C26 H26 111.3 . .
N17 C26 H26 111.3 . .
C27 C26 H26 111.3 . .
N18 C27 N20 115.1(4) . .
N18 C27 C26 104.6(4) . .
N20 C27 C26 101.7(4) . .
N18 C27 H27 111.6 . .
N20 C27 H27 111.6 . .
C26 C27 H27 111.6 . .
O12 C28 N19 126.1(5) . .
O12 C28 N20 125.8(5) . .
N19 C28 N20 108.2(4) . .
N18 C29 N21 113.8(4) . .
N18 C29 H29A 108.8 . .
N21 C29 H29A 108.8 . .
N18 C29 H29B 108.8 . .
N21 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
N20 C30 N23 112.6(4) . .
N20 C30 H30A 109.1 . .
N23 C30 H30A 109.1 . .
N20 C30 H30B 109.1 . .
N23 C30 H30B 109.1 . .
H30A C30 H30B 107.8 . .
O6 C31 N22 125.7(5) . .
O6 C31 N21 126.4(5) . .
N22 C31 N21 107.9(4) . .
N21 C32 N23 114.4(4) . .
N21 C32 C33 102.6(3) . .
N23 C32 C33 102.0(3) . .
N21 C32 H32 112.3 . .
N23 C32 H32 112.3 . .
C33 C32 H32 112.3 . .
N22 C33 N24 115.3(4) . .
N22 C33 C32 102.8(4) . .
N24 C33 C32 102.8(3) . .
N22 C33 H33 111.8 . .
N24 C33 H33 111.8 . .
C32 C33 H33 111.8 . .
O13 C34 N23 125.8(4) . .
O13 C34 N24 125.7(4) . .
N23 C34 N24 108.5(4) . .
N22 C35 N25 112.9(3) . .
N22 C35 H35A 109.0 . .
N25 C35 H35A 109.0 . .
N22 C35 H35B 109.0 . .
N25 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
N24 C36 N27 113.3(4) . .
N24 C36 H36A 108.9 . .
N27 C36 H36A 108.9 . .
N24 C36 H36B 108.9 . .
N27 C36 H36B 108.9 . .
H36A C36 H36B 107.7 . .
O7 C37 N26 126.2(4) . .
O7 C37 N25 123.9(4) . .
N26 C37 N25 109.9(4) . .
N27 C38 N25 114.1(3) . .
N27 C38 C39 102.4(3) . .
N25 C38 C39 103.1(3) . .
N27 C38 H38 112.2 . .
N25 C38 H38 112.2 . .
C39 C38 H38 112.2 . .
N28 C39 N26 113.5(3) . .
N28 C39 C38 103.6(3) . .
N26 C39 C38 103.9(3) . .
N28 C39 H39 111.8 . .
N26 C39 H39 111.8 . .
C38 C39 H39 111.8 . .
O14 C40 N27 125.5(4) . .
O14 C40 N28 125.8(4) . .
N27 C40 N28 108.7(3) . .
N26 C41 N1 113.0(3) . .
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 114.0(3) . .
N3 C42 H42A 108.7 . .
N28 C42 H42A 108.7 . .
N3 C42 H42B 108.7 . .
N28 C42 H42B 108.7 . .
H42A C42 H42B 107.6 . .
C1 N1 C2 111.8(3) . .
C1 N1 C41 119.9(3) . .
C2 N1 C41 123.1(4) . .
C1 N2 C3 112.8(4) . .
C1 N2 C5 122.9(4) . .
C3 N2 C5 124.2(4) . .
C4 N3 C2 113.2(4) . .
C4 N3 C42 123.3(4) . .
C2 N3 C42 122.1(3) . .
C4 N4 C6 124.2(4) . .
C4 N4 C3 111.7(4) . .
C6 N4 C3 123.5(4) . .
C7 N5 C5 122.2(4) . .
C7 N5 C8 113.0(4) . .
C5 N5 C8 124.6(4) . .
C7 N6 C11 122.6(4) . .
C7 N6 C9 113.3(4) . .
C11 N6 C9 122.6(3) . .
C10 N7 C6 121.8(4) . .
C10 N7 C8 112.9(4) . .
C6 N7 C8 123.2(4) . .
C10 N8 C12 121.3(4) . .
C10 N8 C9 111.9(4) . .
C12 N8 C9 123.5(4) . .
C13 N9 C11 122.3(4) . .
C13 N9 C14 112.8(4) . .
C11 N9 C14 121.7(4) . .
C13 N10 C15 112.6(4) . .
C13 N10 C17 120.1(4) . .
C15 N10 C17 123.7(4) . .
C16 N11 C14 113.1(4) . .
C16 N11 C12 121.7(4) . .
C14 N11 C12 121.7(4) . .
C16 N12 C15 113.0(4) . .
C16 N12 C18 122.5(4) . .
C15 N12 C18 124.5(4) . .
C19 N13 C17 123.4(4) . .
C19 N13 C20 111.6(4) . .
C17 N13 C20 123.6(4) . .
C19 N14 C23 120.9(4) . .
C19 N14 C21 113.1(4) . .
C23 N14 C21 123.3(5) . .
C22 N15 C20 111.8(4) . .
C22 N15 C18 121.4(4) . .
C20 N15 C18 122.5(4) . .
C22 N16 C24 122.4(4) . .
C22 N16 C21 111.8(4) . .
C24 N16 C21 124.8(4) . .
C25 N17 C26 111.0(5) . .
C25 N17 C23 122.9(5) . .
C26 N17 C23 124.3(4) . .
C25 N18 C27 112.3(4) . .
C25 N18 C29 123.4(4) . .
C27 N18 C29 124.2(4) . .
C28 N19 C26 111.9(4) . .
C28 N19 C24 121.6(4) . .
C26 N19 C24 125.6(4) . .
C28 N20 C30 118.3(4) . .
C28 N20 C27 110.8(4) . .
C30 N20 C27 120.8(4) . .
C31 N21 C32 112.6(4) . .
C31 N21 C29 122.7(4) . .
C32 N21 C29 123.7(4) . .
C31 N22 C35 121.5(4) . .
C31 N22 C33 111.4(4) . .
C35 N22 C33 123.4(4) . .
C34 N23 C30 123.4(4) . .
C34 N23 C32 111.2(3) . .
C30 N23 C32 121.8(4) . .
C34 N24 C33 112.4(4) . .
C34 N24 C36 123.9(4) . .
C33 N24 C36 123.4(3) . .
C37 N25 C35 121.5(4) . .
C37 N25 C38 111.3(4) . .
C35 N25 C38 122.7(4) . .
C37 N26 C41 123.3(4) . .
C37 N26 C39 111.2(4) . .
C41 N26 C39 123.2(4) . .
C40 N27 C38 113.0(3) . .
C40 N27 C36 124.4(4) . .
C38 N27 C36 122.4(4) . .
C40 N28 C39 111.6(3) . .
C40 N28 C42 121.0(3) . .
C39 N28 C42 122.1(3) . .
C1 O1 Ce1 162.9(3) . .
C7 O2 Ce1 151.3(3) . .
C34 O13 Ce1 153.9(3) . 2_655
C40 O14 Ce1 148.3(3) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Cd2 2.4701(15) .
Cl2 Cd1 2.4895(13) .
Cl3 Cd2 2.4566(13) .
Cl4 Cd2 2.4510(15) .
Cl5 Cd1 2.4373(16) .
Cl6 Cd1 2.4302(15) .
Cl7 Cd2 2.4839(15) .
Cl8 Cd1 2.4808(17) .
O1W Ce1 2.538(4) .
O2W Ce1 2.531(3) .
O3W Ce1 2.508(4) .
O4W Ce1 2.521(4) .
O5W Ce1 2.746(5) .
Ce1 O1 2.419(3) .
Ce1 O14 2.475(3) 2_645
Ce1 O13 2.494(3) 2_645
Ce1 O2 2.511(3) .
C1 O1 1.218(5) .
C1 N2 1.345(5) .
C1 N1 1.365(5) .
C2 N1 1.438(5) .
C2 N3 1.442(5) .
C2 C3 1.551(6) .
C2 H2 0.9900 .
C3 N2 1.438(5) .
C3 N4 1.451(5) .
C3 H3 0.9900 .
C4 O8 1.235(5) .
C4 N3 1.348(5) .
C4 N4 1.365(6) .
C5 N5 1.432(5) .
C5 N2 1.458(6) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.446(6) .
C6 N4 1.448(6) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.222(5) .
C7 N6 1.347(5) .
C7 N5 1.370(6) .
C8 N5 1.443(5) .
C8 N7 1.449(5) .
C8 C9 1.556(6) .
C8 H8 0.9900 .
C9 N8 1.438(5) .
C9 N6 1.457(5) .
C9 H9 0.9900 .
C10 O9 1.216(5) .
C10 N7 1.369(6) .
C10 N8 1.372(6) .
C11 N9 1.432(6) .
C11 N6 1.449(6) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.433(6) .
C12 N11 1.441(6) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.214(6) .
C13 N10 1.370(6) .
C13 N9 1.377(6) .
C14 N11 1.430(6) .
C14 N9 1.463(5) .
C14 C15 1.562(7) .
C14 H14 0.9900 .
C15 N10 1.444(6) .
C15 N12 1.445(6) .
C15 H15 0.9900 .
C16 O10 1.206(6) .
C16 N12 1.368(6) .
C16 N11 1.380(6) .
C17 N13 1.405(7) .
C17 N10 1.460(6) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N12 1.447(6) .
C18 N15 1.451(6) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.223(6) .
C19 N14 1.363(7) .
C19 N13 1.371(7) .
C20 N15 1.436(6) .
C20 N13 1.478(6) .
C20 C21 1.529(7) .
C20 H20 0.9900 .
C21 N16 1.446(6) .
C21 N14 1.451(6) .
C21 H21 0.9900 .
C22 O11 1.212(5) .
C22 N15 1.369(6) .
C22 N16 1.387(6) .
C23 N14 1.443(7) .
C23 N17 1.460(7) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.427(6) .
C24 N19 1.437(6) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.236(6) .
C25 N18 1.362(7) .
C25 N17 1.363(6) .
C26 N19 1.418(6) .
C26 N17 1.454(7) .
C26 C27 1.528(7) .
C26 H26 0.9900 .
C27 N18 1.399(6) .
C27 N20 1.468(5) .
C27 H27 0.9900 .
C28 O12 1.224(5) .
C28 N19 1.361(6) .
C28 N20 1.391(6) .
C29 N18 1.432(6) .
C29 N21 1.441(6) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N20 1.455(6) .
C30 N23 1.460(5) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.211(6) .
C31 N22 1.365(6) .
C31 N21 1.365(6) .
C32 N21 1.435(6) .
C32 N23 1.467(5) .
C32 C33 1.547(6) .
C32 H32 0.9900 .
C33 N22 1.443(6) .
C33 N24 1.445(5) .
C33 H33 0.9900 .
C34 O13 1.239(5) .
C34 N23 1.357(6) .
C34 N24 1.361(5) .
C35 N22 1.440(5) .
C35 N25 1.445(5) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N24 1.445(5) .
C36 N27 1.449(5) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.231(5) .
C37 N26 1.360(6) .
C37 N25 1.370(6) .
C38 N27 1.448(5) .
C38 N25 1.455(5) .
C38 C39 1.549(6) .
C38 H38 0.9900 .
C39 N28 1.449(5) .
C39 N26 1.454(5) .
C39 H39 0.9900 .
C40 O14 1.221(5) .
C40 N27 1.353(5) .
C40 N28 1.362(5) .
C41 N26 1.424(5) .
C41 N1 1.448(5) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N3 1.450(6) .
C42 N28 1.454(6) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O13 Ce1 2.494(3) 2_655
O14 Ce1 2.475(3) 2_655
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 -0.004 0.000 0.000 1220 426 ' '
2 0.003 0.500 0.500 1220 426 ' '
3 0.098 0.237 0.716 5 0 ' '
4 0.402 0.737 0.784 6 1 ' '
5 0.598 0.263 0.216 5 0 ' '
6 0.902 0.763 0.284 6 1 ' '
