#------------------------------------------------------------------------------
#$Date: 2021-02-26 11:41:00 +0200 (Fri, 26 Feb 2021) $
#$Revision: 262256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560658.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_1560658
loop_
_publ_author_name
'Zheng, Li-Mei'
'Liu, Jing-Xin'
_publ_section_title
;
 Lanthanide contraction effect on crystal structures of lanthanide
 coordination polymers with cyclohexanocucurbit[6]uril ligand
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              45
_journal_page_last               49
_journal_paper_doi               10.1016/j.jssc.2016.10.008
_journal_volume                  245
_journal_year                    2017
_chemical_formula_sum            'C60 H108 Cd2 Ce Cl8 N24 O30'
_chemical_formula_weight         2294.22
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.588(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0075(18)
_cell_length_b                   21.366(2)
_cell_length_c                   23.337(2)
_cell_measurement_reflns_used    9100
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      2.26
_cell_volume                     8983.1(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            81436
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.7378
_exptl_absorpt_correction_T_min  0.6745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.970
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1081
_refine_ls_number_reflns         17343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0536
_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)+(0.1153P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1765
_reflns_number_gt                12360
_reflns_number_total             17343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-245-45.cif
_cod_data_source_block           Ce
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        8983.2(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560658
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.77338(2) 0.06201(2) 0.85944(2) 0.05262(14) Uani 1 1 d . . .
Cd2 Cd 0.76024(3) 0.43932(3) 0.89893(3) 0.0809(2) Uani 1 1 d . . .
Cl1 Cl 0.66424(7) 0.00127(7) 0.80265(7) 0.0504(3) Uani 1 1 d . . .
Cl2 Cl 0.87965(8) -0.00994(7) 0.89097(8) 0.0622(4) Uani 1 1 d . . .
Cl3 Cl 0.75094(13) 0.10291(12) 0.94973(9) 0.0977(7) Uani 1 1 d . . .
Cl4 Cl 0.80213(15) 0.13629(18) 0.79200(17) 0.189(2) Uani 1 1 d . . .
Cl5 Cl 0.86054(13) 0.51067(11) 0.95117(9) 0.0962(7) Uani 1 1 d . . .
Cl6 Cl 0.65326(11) 0.49426(16) 0.83637(12) 0.1334(12) Uani 1 1 d . . .
Cl7 Cl 0.71640(19) 0.38727(16) 0.97719(13) 0.1612(16) Uani 1 1 d . . .
Cl8 Cl 0.8119(2) 0.37531(14) 0.83275(15) 0.1540(13) Uani 1 1 d . . .
O1W O 0.2488(2) 0.33759(18) 1.12850(16) 0.0465(9) Uani 1 1 d . . .
O2W O 0.13885(18) 0.14921(17) 1.14144(16) 0.0440(8) Uani 1 1 d . . .
O3W O 0.2905(2) 0.12043(18) 1.11683(15) 0.0508(10) Uani 1 1 d . . .
O4W O 0.1151(2) 0.27290(18) 1.11264(18) 0.0518(10) Uani 1 1 d . . .
O5W O 0.2169(3) 0.27084(19) 1.23498(19) 0.0645(12) Uani 1 1 d . . .
O6W O 0.3360(2) 0.2472(2) 1.0885(2) 0.0738(14) Uani 1 1 d . . .
Ce1 Ce 0.244332(14) 0.222763(13) 1.145098(12) 0.03201(10) Uani 1 1 d . . .
C1 C 0.1309(2) 0.2097(2) 0.9879(2) 0.0285(10) Uani 1 1 d . . .
C2 C 0.0233(2) 0.2394(2) 0.9111(2) 0.0299(10) Uani 1 1 d . . .
C3 C 0.0293(2) 0.1660(2) 0.9148(2) 0.0289(10) Uani 1 1 d . . .
C4 C 0.0245(3) 0.1989(2) 0.8174(2) 0.0358(11) Uani 1 1 d . . .
C5 C 0.1309(3) 0.0950(2) 0.9830(2) 0.0319(10) Uani 1 1 d . . .
H5A H 0.1675 0.1007 1.0231 0.038 Uiso 1 1 calc R . .
H5B H 0.0900 0.0701 0.9880 0.038 Uiso 1 1 calc R . .
C6 C 0.0180(2) 0.0858(2) 0.8306(2) 0.0336(11) Uani 1 1 d . . .
H6A H -0.0069 0.0875 0.7868 0.040 Uiso 1 1 calc R . .
H6B H -0.0144 0.0625 0.8483 0.040 Uiso 1 1 calc R . .
C7 C 0.2398(3) 0.0498(2) 0.9641(2) 0.0302(10) Uani 1 1 d . . .
C8 C 0.1262(2) 0.0180(2) 0.8971(2) 0.0322(10) Uani 1 1 d . . .
C9 C 0.1906(2) -0.0140(2) 0.8797(2) 0.0304(10) Uani 1 1 d . . .
C10 C 0.1231(3) 0.0495(2) 0.8001(2) 0.0316(10) Uani 1 1 d . . .
C11 C 0.3300(2) -0.0191(2) 0.9420(2) 0.0318(10) Uani 1 1 d . . .
H11A H 0.3254 -0.0641 0.9335 0.038 Uiso 1 1 calc R . .
H11B H 0.3555 -0.0140 0.9854 0.038 Uiso 1 1 calc R . .
C12 C 0.2297(3) -0.0028(2) 0.7851(2) 0.0361(11) Uani 1 1 d . . .
H12A H 0.2346 -0.0485 0.7848 0.043 Uiso 1 1 calc R . .
H12B H 0.2043 0.0106 0.7434 0.043 Uiso 1 1 calc R . .
C13 C 0.4324(2) 0.0488(2) 0.9376(2) 0.0311(10) Uani 1 1 d . . .
C14 C 0.3693(3) -0.0033(2) 0.8466(2) 0.0317(10) Uani 1 1 d . . .
C15 C 0.4333(3) 0.0378(2) 0.8377(2) 0.0335(10) Uani 1 1 d . . .
C16 C 0.3181(3) 0.0736(2) 0.7740(2) 0.0342(11) Uani 1 1 d . . .
C17 C 0.5305(2) 0.1062(2) 0.9136(2) 0.0373(11) Uani 1 1 d . . .
H17A H 0.5682 0.0873 0.8985 0.045 Uiso 1 1 calc R . .
H17B H 0.5506 0.1069 0.9578 0.045 Uiso 1 1 calc R . .
C18 C 0.4264(3) 0.1222(2) 0.7569(2) 0.0339(10) Uani 1 1 d . . .
H18A H 0.4682 0.0997 0.7504 0.041 Uiso 1 1 calc R . .
H18B H 0.3897 0.1298 0.7171 0.041 Uiso 1 1 calc R . .
C19 C 0.5118(3) 0.2186(3) 0.9277(2) 0.0397(12) Uani 1 1 d . . .
C20 C 0.5222(3) 0.1919(2) 0.8336(2) 0.0366(11) Uani 1 1 d . . .
C21 C 0.5240(3) 0.2655(2) 0.8405(2) 0.0376(11) Uani 1 1 d . . .
C22 C 0.4210(3) 0.2356(2) 0.7591(2) 0.0356(11) Uani 1 1 d . . .
C23 C 0.5146(3) 0.3337(3) 0.9289(2) 0.0429(12) Uani 1 1 d . . .
H23A H 0.5283 0.3259 0.9724 0.051 Uiso 1 1 calc R . .
H23B H 0.5547 0.3584 0.9220 0.051 Uiso 1 1 calc R . .
C24 C 0.4425(3) 0.3488(2) 0.7707(2) 0.0386(11) Uani 1 1 d . . .
H24A H 0.4156 0.3492 0.7272 0.046 Uiso 1 1 calc R . .
H24B H 0.4881 0.3732 0.7773 0.046 Uiso 1 1 calc R . .
C25 C 0.4075(3) 0.3813(2) 0.9491(2) 0.0400(12) Uani 1 1 d . . .
C26 C 0.4257(3) 0.4132(2) 0.8583(2) 0.0384(11) Uani 1 1 d . . .
C27 C 0.3540(3) 0.4454(2) 0.8641(2) 0.0358(11) Uani 1 1 d . . .
C28 C 0.3225(3) 0.3805(2) 0.7792(2) 0.0344(11) Uani 1 1 d . . .
C29 C 0.3026(3) 0.4470(2) 0.9529(2) 0.0371(11) Uani 1 1 d . . .
H29A H 0.2949 0.4920 0.9454 0.045 Uiso 1 1 calc R . .
H29B H 0.3250 0.4413 0.9966 0.045 Uiso 1 1 calc R . .
C30 C 0.2186(3) 0.4375(2) 0.7928(2) 0.0355(11) Uani 1 1 d . . .
H30A H 0.1977 0.4265 0.7499 0.043 Uiso 1 1 calc R . .
H30B H 0.2181 0.4832 0.7960 0.043 Uiso 1 1 calc R . .
C31 C 0.2127(3) 0.3743(2) 0.9705(2) 0.0349(11) Uani 1 1 d . . .
C32 C 0.1675(3) 0.4346(2) 0.8827(2) 0.0335(10) Uani 1 1 d . . .
C33 C 0.1025(3) 0.3937(2) 0.8921(2) 0.0327(10) Uani 1 1 d . . .
C34 C 0.1213(3) 0.3655(2) 0.8012(2) 0.0352(11) Uani 1 1 d . . .
C35 C 0.1038(3) 0.3226(2) 0.9813(2) 0.0323(10) Uani 1 1 d . . .
H35A H 0.0571 0.3432 0.9795 0.039 Uiso 1 1 calc R . .
H35B H 0.1353 0.3219 1.0237 0.039 Uiso 1 1 calc R . .
C36 C 0.0173(3) 0.3124(2) 0.8218(2) 0.0350(11) Uani 1 1 d . . .
H36A H -0.0237 0.3333 0.8310 0.042 Uiso 1 1 calc R . .
H36B H 0.0017 0.3055 0.7780 0.042 Uiso 1 1 calc R . .
C37 C -0.0487(3) 0.2628(2) 0.9184(2) 0.0395(12) Uani 1 1 d . . .
H37A H -0.0904 0.2482 0.8842 0.047 Uiso 1 1 calc R . .
H37B H -0.0489 0.3086 0.9178 0.047 Uiso 1 1 calc R . .
C38 C -0.0594(3) 0.2402(3) 0.9775(3) 0.0510(14) Uani 1 1 d . . .
H38A H -0.0280 0.2652 1.0111 0.061 Uiso 1 1 calc R . .
H38B H -0.1112 0.2469 0.9753 0.061 Uiso 1 1 calc R . .
C39 C -0.0402(3) 0.1714(3) 0.9899(2) 0.0471(13) Uani 1 1 d . . .
H39A H 0.0064 0.1679 1.0234 0.057 Uiso 1 1 calc R . .
H39B H -0.0792 0.1511 1.0025 0.057 Uiso 1 1 calc R . .
C40 C -0.0322(3) 0.1373(2) 0.9355(2) 0.0371(11) Uani 1 1 d . . .
H40A H -0.0793 0.1393 0.9023 0.045 Uiso 1 1 calc R . .
H40B H -0.0209 0.0932 0.9457 0.045 Uiso 1 1 calc R . .
C41 C 0.0768(3) -0.0288(2) 0.9151(2) 0.0382(11) Uani 1 1 d . . .
H41A H 0.0358 -0.0066 0.9230 0.046 Uiso 1 1 calc R . .
H41B H 0.1056 -0.0500 0.9524 0.046 Uiso 1 1 calc R . .
C42 C 0.0456(3) -0.0773(2) 0.8656(3) 0.0447(13) Uani 1 1 d . . .
H42A H 0.0056 -0.0581 0.8328 0.054 Uiso 1 1 calc R . .
H42B H 0.0242 -0.1119 0.8820 0.054 Uiso 1 1 calc R . .
C43 C 0.1040(3) -0.1035(3) 0.8396(3) 0.0509(14) Uani 1 1 d . . .
H43A H 0.1000 -0.1492 0.8377 0.061 Uiso 1 1 calc R . .
H43B H 0.0939 -0.0879 0.7983 0.061 Uiso 1 1 calc R . .
C44 C 0.1829(3) -0.0854(2) 0.8770(3) 0.0425(12) Uani 1 1 d . . .
H44A H 0.2182 -0.1033 0.8588 0.051 Uiso 1 1 calc R . .
H44B H 0.1943 -0.1022 0.9181 0.051 Uiso 1 1 calc R . .
C45 C 0.3772(3) -0.0722(2) 0.8334(2) 0.0417(12) Uani 1 1 d . . .
H45A H 0.3391 -0.0963 0.8439 0.050 Uiso 1 1 calc R . .
H45B H 0.3691 -0.0777 0.7901 0.050 Uiso 1 1 calc R . .
C46 C 0.4534(3) -0.0974(3) 0.8690(3) 0.0480(13) Uani 1 1 d . . .
H46A H 0.4588 -0.1399 0.8551 0.058 Uiso 1 1 calc R . .
H46B H 0.4576 -0.0998 0.9119 0.058 Uiso 1 1 calc R . .
C47 C 0.5164(3) -0.0562(3) 0.8618(3) 0.0471(13) Uani 1 1 d . . .
H47A H 0.5454 -0.0398 0.9015 0.057 Uiso 1 1 calc R . .
H47B H 0.5495 -0.0821 0.8470 0.057 Uiso 1 1 calc R . .
C48 C 0.4884(3) -0.0016(2) 0.8184(2) 0.0411(12) Uani 1 1 d . . .
H48A H 0.5305 0.0245 0.8176 0.049 Uiso 1 1 calc R . .
H48B H 0.4645 -0.0177 0.7775 0.049 Uiso 1 1 calc R . .
C49 C 0.5892(3) 0.1675(3) 0.8183(2) 0.0457(13) Uani 1 1 d . . .
H49A H 0.5812 0.1235 0.8062 0.055 Uiso 1 1 calc R . .
H49B H 0.6333 0.1700 0.8542 0.055 Uiso 1 1 calc R . .
C50 C 0.6022(4) 0.2054(3) 0.7671(3) 0.0606(17) Uani 1 1 d . . .
H50A H 0.6451 0.1882 0.7579 0.073 Uiso 1 1 calc R . .
H50B H 0.5588 0.2013 0.7308 0.073 Uiso 1 1 calc R . .
C51 C 0.6157(4) 0.2741(3) 0.7833(3) 0.0620(17) Uani 1 1 d . . .
H51A H 0.5857 0.2993 0.7491 0.074 Uiso 1 1 calc R . .
H51B H 0.6680 0.2836 0.7893 0.074 Uiso 1 1 calc R . .
C52 C 0.5973(3) 0.2934(3) 0.8403(3) 0.0510(14) Uani 1 1 d . . .
H52A H 0.6369 0.2792 0.8762 0.061 Uiso 1 1 calc R . .
H52B H 0.5946 0.3391 0.8420 0.061 Uiso 1 1 calc R . .
C53 C 0.4868(3) 0.4600(3) 0.8588(3) 0.0507(14) Uani 1 1 d . . .
H53A H 0.4733 0.4827 0.8204 0.061 Uiso 1 1 calc R . .
H53B H 0.5335 0.4378 0.8640 0.061 Uiso 1 1 calc R . .
C54 C 0.4965(4) 0.5062(3) 0.9110(3) 0.0674(19) Uani 1 1 d . . .
H54A H 0.5096 0.4830 0.9492 0.081 Uiso 1 1 calc R . .
H54B H 0.5375 0.5348 0.9128 0.081 Uiso 1 1 calc R . .
C55 C 0.4261(3) 0.5442(3) 0.9036(3) 0.0577(16) Uani 1 1 d . . .
H55A H 0.4185 0.5477 0.9431 0.069 Uiso 1 1 calc R . .
H55B H 0.4333 0.5865 0.8903 0.069 Uiso 1 1 calc R . .
C56 C 0.3566(3) 0.5164(2) 0.8587(2) 0.0451(13) Uani 1 1 d . . .
H56A H 0.3551 0.5274 0.8176 0.054 Uiso 1 1 calc R . .
H56B H 0.3127 0.5345 0.8657 0.054 Uiso 1 1 calc R . .
C57 C 0.1493(3) 0.5032(2) 0.8807(3) 0.0449(13) Uani 1 1 d . . .
H57A H 0.1881 0.5270 0.8709 0.054 Uiso 1 1 calc R . .
H57B H 0.1487 0.5167 0.9207 0.054 Uiso 1 1 calc R . .
C58 C 0.0740(3) 0.5178(3) 0.8338(3) 0.0571(16) Uani 1 1 d . . .
H58A H 0.0770 0.5104 0.7932 0.068 Uiso 1 1 calc R . .
H58B H 0.0620 0.5620 0.8367 0.068 Uiso 1 1 calc R . .
C59 C 0.0121(3) 0.4770(3) 0.8432(3) 0.0550(15) Uani 1 1 d . . .
H59A H -0.0265 0.5044 0.8490 0.066 Uiso 1 1 calc R . .
H59B H -0.0104 0.4523 0.8065 0.066 Uiso 1 1 calc R . .
C60 C 0.0386(3) 0.4331(2) 0.8967(2) 0.0408(12) Uani 1 1 d . . .
H60A H 0.0545 0.4574 0.9342 0.049 Uiso 1 1 calc R . .
H60B H -0.0023 0.4058 0.8980 0.049 Uiso 1 1 calc R . .
N1 N 0.0878(2) 0.25863(18) 0.96043(17) 0.0316(8) Uani 1 1 d . . .
N2 N 0.10236(19) 0.15586(17) 0.95935(16) 0.0292(8) Uani 1 1 d . . .
N3 N 0.0301(2) 0.25233(18) 0.85177(17) 0.0310(8) Uani 1 1 d . . .
N4 N 0.0255(2) 0.14851(18) 0.85373(17) 0.0321(9) Uani 1 1 d . . .
N5 N 0.1652(2) 0.05986(17) 0.94625(18) 0.0308(8) Uani 1 1 d . . .
N6 N 0.2565(2) 0.00740(17) 0.92759(17) 0.0312(8) Uani 1 1 d . . .
N7 N 0.0865(2) 0.05151(18) 0.84181(17) 0.0322(9) Uani 1 1 d . . .
N8 N 0.1842(2) 0.01349(18) 0.82200(17) 0.0324(9) Uani 1 1 d . . .
N9 N 0.3756(2) 0.00816(18) 0.90939(17) 0.0318(9) Uani 1 1 d . . .
N10 N 0.4657(2) 0.06695(19) 0.89618(19) 0.0355(9) Uani 1 1 d . . .
N11 N 0.3029(2) 0.02455(18) 0.80502(17) 0.0325(9) Uani 1 1 d . . .
N12 N 0.3932(2) 0.08289(18) 0.79200(18) 0.0336(9) Uani 1 1 d . . .
N13 N 0.5186(2) 0.1706(2) 0.89190(18) 0.0373(9) Uani 1 1 d . . .
N14 N 0.5101(2) 0.27409(19) 0.89812(18) 0.0375(10) Uani 1 1 d . . .
N15 N 0.4528(2) 0.18188(18) 0.78496(17) 0.0332(9) Uani 1 1 d . . .
N16 N 0.4625(2) 0.28549(18) 0.78898(19) 0.0366(9) Uani 1 1 d . . .
N17 N 0.4478(2) 0.3707(2) 0.91075(18) 0.0411(10) Uani 1 1 d . . .
N18 N 0.3539(2) 0.42520(18) 0.92366(19) 0.0367(9) Uani 1 1 d . . .
N19 N 0.3974(2) 0.37909(18) 0.80182(17) 0.0360(9) Uani 1 1 d . . .
N20 N 0.2947(2) 0.41606(18) 0.81486(18) 0.0344(9) Uani 1 1 d . . .
N21 N 0.2310(2) 0.41634(18) 0.93385(18) 0.0343(9) Uani 1 1 d . . .
N22 N 0.1403(2) 0.35915(17) 0.94719(17) 0.0321(9) Uani 1 1 d . . .
N23 N 0.1716(2) 0.41118(18) 0.82530(17) 0.0332(9) Uani 1 1 d . . .
N24 N 0.0814(2) 0.35360(17) 0.83864(17) 0.0326(9) Uani 1 1 d . . .
O1 O 0.18755(18) 0.21344(14) 1.03384(15) 0.0352(7) Uani 1 1 d . . .
O2 O 0.28568(18) 0.07489(16) 1.00808(16) 0.0391(8) Uani 1 1 d . . .
O3 O 0.45009(19) 0.06498(16) 0.99001(16) 0.0406(8) Uani 1 1 d . . .
O4 O 0.5085(2) 0.21352(18) 0.97900(16) 0.0489(9) Uani 1 1 d . . .
O5 O 0.4193(2) 0.35685(19) 0.99861(17) 0.0533(10) Uani 1 1 d . . .
O6 O 0.25605(19) 0.35506(17) 1.01782(15) 0.0423(8) Uani 1 1 d . . .
O7 O 0.0183(2) 0.19703(17) 0.76450(16) 0.0507(10) Uani 1 1 d . . .
O8 O 0.1014(2) 0.07409(17) 0.75024(16) 0.0456(9) Uani 1 1 d . . .
O9 O 0.27208(18) 0.10464(17) 0.73571(16) 0.0434(8) Uani 1 1 d . . .
O10 O 0.3655(2) 0.23996(17) 0.71490(16) 0.0463(9) Uani 1 1 d . . .
O11 O 0.28510(19) 0.35371(16) 0.73223(15) 0.0415(8) Uani 1 1 d . . .
O12 O 0.1114(2) 0.34004(18) 0.75170(16) 0.0483(9) Uani 1 1 d . . .
O10W O -0.0926(3) 0.6055(2) 0.8659(2) 0.0733(13) Uani 1 1 d . . .
O8W O 0.3851(3) 0.1765(2) 1.0101(2) 0.0743(13) Uani 1 1 d . . .
O13W O 0.0017(4) -0.2431(4) 0.8472(3) 0.121(2) Uani 1 1 d . . .
O12W O -0.0437(4) 0.3937(4) 1.0345(4) 0.153(3) Uani 1 1 d . . .
O11W O 0.4468(6) 0.3354(5) 1.1204(3) 0.202(5) Uani 1 1 d . . .
O9W O 0.5613(9) 0.2675(5) 1.0963(4) 0.245(7) Uani 1 1 d . . .
O7W O -0.1318(7) 0.3231(6) 1.0863(6) 0.247(6) 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
Cl4 Cd1 Cl3 117.70(14) . .
Cl4 Cd1 Cl1 108.91(9) . .
Cl3 Cd1 Cl1 107.82(7) . .
Cl4 Cd1 Cl2 105.72(10) . .
Cl3 Cd1 Cl2 108.59(7) . .
Cl1 Cd1 Cl2 107.72(5) . .
Cl6 Cd2 Cl5 111.96(10) . .
Cl6 Cd2 Cl8 108.49(11) . .
Cl5 Cd2 Cl8 104.66(11) . .
Cl6 Cd2 Cl7 104.32(10) . .
Cl5 Cd2 Cl7 107.60(8) . .
Cl8 Cd2 Cl7 119.94(13) . .
O1 Ce1 O1W 86.64(11) . .
O1 Ce1 O10 135.50(12) . 4_566
O1W Ce1 O10 73.53(12) . 4_566
O1 Ce1 O3W 74.22(11) . .
O1W Ce1 O3W 141.48(12) . .
O10 Ce1 O3W 97.03(12) 4_566 .
O1 Ce1 O2W 80.73(11) . .
O1W Ce1 O2W 132.33(12) . .
O10 Ce1 O2W 141.20(12) 4_566 .
O3W Ce1 O2W 77.89(13) . .
O1 Ce1 O11 135.13(11) . 4_566
O1W Ce1 O11 138.13(11) . 4_566
O10 Ce1 O11 72.44(12) 4_566 4_566
O3W Ce1 O11 66.87(11) . 4_566
O2W Ce1 O11 70.25(11) . 4_566
O1 Ce1 O5W 139.72(13) . .
O1W Ce1 O5W 75.84(13) . .
O10 Ce1 O5W 73.74(14) 4_566 .
O3W Ce1 O5W 138.47(13) . .
O2W Ce1 O5W 84.83(13) . .
O11 Ce1 O5W 71.80(13) 4_566 .
O1 Ce1 O6W 67.41(13) . .
O1W Ce1 O6W 69.87(14) . .
O10 Ce1 O6W 68.41(14) 4_566 .
O3W Ce1 O6W 71.95(14) . .
O2W Ce1 O6W 140.73(12) . .
O11 Ce1 O6W 117.59(15) 4_566 .
O5W Ce1 O6W 134.39(14) . .
O1 Ce1 O4W 70.62(12) . .
O1W Ce1 O4W 67.60(12) . .
O10 Ce1 O4W 131.23(12) 4_566 .
O3W Ce1 O4W 131.74(13) . .
O2W Ce1 O4W 64.83(12) . .
O11 Ce1 O4W 121.78(12) 4_566 .
O5W Ce1 O4W 69.19(14) . .
O6W Ce1 O4W 120.62(16) . .
O1 C1 N2 125.1(4) . .
O1 C1 N1 125.3(4) . .
N2 C1 N1 109.6(4) . .
N1 C2 N3 113.1(4) . .
N1 C2 C37 112.5(4) . .
N3 C2 C37 113.6(4) . .
N1 C2 C3 102.2(3) . .
N3 C2 C3 102.4(3) . .
C37 C2 C3 112.0(4) . .
N4 C3 N2 113.5(3) . .
N4 C3 C40 113.8(4) . .
N2 C3 C40 111.4(4) . .
N4 C3 C2 102.9(3) . .
N2 C3 C2 102.8(3) . .
C40 C3 C2 111.5(4) . .
O7 C4 N4 126.0(5) . .
O7 C4 N3 126.1(5) . .
N4 C4 N3 107.9(4) . .
N5 C5 N2 115.3(4) . .
N5 C5 H5A 108.5 . .
N2 C5 H5A 108.5 . .
N5 C5 H5B 108.5 . .
N2 C5 H5B 108.5 . .
H5A C5 H5B 107.5 . .
N4 C6 N7 115.5(4) . .
N4 C6 H6A 108.4 . .
N7 C6 H6A 108.4 . .
N4 C6 H6B 108.4 . .
N7 C6 H6B 108.4 . .
H6A C6 H6B 107.5 . .
O2 C7 N6 124.7(4) . .
O2 C7 N5 125.1(4) . .
N6 C7 N5 110.2(4) . .
N5 C8 N7 112.6(4) . .
N5 C8 C41 113.0(4) . .
N7 C8 C41 112.2(4) . .
N5 C8 C9 103.2(4) . .
N7 C8 C9 102.2(4) . .
C41 C8 C9 112.8(4) . .
N8 C9 N6 112.6(4) . .
N8 C9 C44 113.0(4) . .
N6 C9 C44 113.0(4) . .
N8 C9 C8 103.0(3) . .
N6 C9 C8 102.5(3) . .
C44 C9 C8 111.9(4) . .
O8 C10 N8 126.4(4) . .
O8 C10 N7 124.9(4) . .
N8 C10 N7 108.6(4) . .
N6 C11 N9 114.7(4) . .
N6 C11 H11A 108.6 . .
N9 C11 H11A 108.6 . .
N6 C11 H11B 108.6 . .
N9 C11 H11B 108.6 . .
H11A C11 H11B 107.6 . .
N11 C12 N8 114.1(4) . .
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 126.3(4) . .
O3 C13 N9 125.7(4) . .
N10 C13 N9 108.0(4) . .
N11 C14 N9 112.4(4) . .
N11 C14 C45 112.5(4) . .
N9 C14 C45 112.6(4) . .
N11 C14 C15 103.2(4) . .
N9 C14 C15 102.8(4) . .
C45 C14 C15 112.6(4) . .
N10 C15 N12 111.8(4) . .
N10 C15 C48 113.0(4) . .
N12 C15 C48 113.4(4) . .
N10 C15 C14 103.4(4) . .
N12 C15 C14 102.7(4) . .
C48 C15 C14 111.5(4) . .
O9 C16 N11 125.6(4) . .
O9 C16 N12 125.3(4) . .
N11 C16 N12 109.2(4) . .
N10 C17 N13 115.3(4) . .
N10 C17 H17A 108.5 . .
N13 C17 H17A 108.5 . .
N10 C17 H17B 108.5 . .
N13 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
N15 C18 N12 113.8(4) . .
N15 C18 H18A 108.8 . .
N12 C18 H18A 108.8 . .
N15 C18 H18B 108.8 . .
N12 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
O4 C19 N13 125.4(5) . .
O4 C19 N14 124.8(5) . .
N13 C19 N14 109.8(4) . .
N15 C20 N13 112.3(4) . .
N15 C20 C49 112.6(4) . .
N13 C20 C49 113.9(4) . .
N15 C20 C21 102.1(4) . .
N13 C20 C21 102.8(4) . .
C49 C20 C21 112.0(4) . .
N16 C21 N14 113.1(4) . .
N16 C21 C52 112.3(4) . .
N14 C21 C52 112.9(4) . .
N16 C21 C20 102.9(4) . .
N14 C21 C20 102.5(4) . .
C52 C21 C20 112.3(4) . .
O10 C22 N15 125.9(5) . .
O10 C22 N16 124.8(5) . .
N15 C22 N16 109.3(4) . .
N17 C23 N14 115.3(4) . .
N17 C23 H23A 108.4 . .
N14 C23 H23A 108.4 . .
N17 C23 H23B 108.4 . .
N14 C23 H23B 108.4 . .
H23A C23 H23B 107.5 . .
N16 C24 N19 114.6(4) . .
N16 C24 H24A 108.6 . .
N19 C24 H24A 108.6 . .
N16 C24 H24B 108.6 . .
N19 C24 H24B 108.6 . .
H24A C24 H24B 107.6 . .
O5 C25 N17 125.1(5) . .
O5 C25 N18 126.0(5) . .
N17 C25 N18 108.9(4) . .
N19 C26 N17 111.8(4) . .
N19 C26 C53 113.3(4) . .
N17 C26 C53 112.4(4) . .
N19 C26 C27 102.6(4) . .
N17 C26 C27 102.9(4) . .
C53 C26 C27 112.9(4) . .
N18 C27 N20 112.8(4) . .
N18 C27 C56 112.6(4) . .
N20 C27 C56 113.3(4) . .
N18 C27 C26 102.6(4) . .
N20 C27 C26 102.4(4) . .
C56 C27 C26 112.2(4) . .
O11 C28 N20 125.3(5) . .
O11 C28 N19 124.8(5) . .
N20 C28 N19 110.0(4) . .
N18 C29 N21 115.0(4) . .
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 . .
N20 C30 N23 113.7(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 126.4(5) . .
O6 C31 N21 123.9(4) . .
N22 C31 N21 109.7(4) . .
N21 C32 N23 112.8(4) . .
N21 C32 C57 114.1(4) . .
N23 C32 C57 112.7(4) . .
N21 C32 C33 102.6(4) . .
N23 C32 C33 102.1(4) . .
C57 C32 C33 111.2(4) . .
N22 C33 N24 112.4(4) . .
N22 C33 C60 113.7(4) . .
N24 C33 C60 112.4(4) . .
N22 C33 C32 102.3(4) . .
N24 C33 C32 102.6(4) . .
C60 C33 C32 112.4(4) . .
O12 C34 N24 124.9(4) . .
O12 C34 N23 125.5(4) . .
N24 C34 N23 109.5(4) . .
N22 C35 N1 114.3(4) . .
N22 C35 H35A 108.7 . .
N1 C35 H35A 108.7 . .
N22 C35 H35B 108.7 . .
N1 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
N3 C36 N24 114.2(4) . .
N3 C36 H36A 108.7 . .
N24 C36 H36A 108.7 . .
N3 C36 H36B 108.7 . .
N24 C36 H36B 108.7 . .
H36A C36 H36B 107.6 . .
C2 C37 C38 112.4(4) . .
C2 C37 H37A 109.1 . .
C38 C37 H37A 109.1 . .
C2 C37 H37B 109.1 . .
C38 C37 H37B 109.1 . .
H37A C37 H37B 107.9 . .
C39 C38 C37 112.6(4) . .
C39 C38 H38A 109.1 . .
C37 C38 H38A 109.1 . .
C39 C38 H38B 109.1 . .
C37 C38 H38B 109.1 . .
H38A C38 H38B 107.8 . .
C40 C39 C38 112.7(4) . .
C40 C39 H39A 109.0 . .
C38 C39 H39A 109.0 . .
C40 C39 H39B 109.0 . .
C38 C39 H39B 109.0 . .
H39A C39 H39B 107.8 . .
C39 C40 C3 111.4(4) . .
C39 C40 H40A 109.3 . .
C3 C40 H40A 109.3 . .
C39 C40 H40B 109.3 . .
C3 C40 H40B 109.3 . .
H40A C40 H40B 108.0 . .
C8 C41 C42 111.3(4) . .
C8 C41 H41A 109.4 . .
C42 C41 H41A 109.4 . .
C8 C41 H41B 109.4 . .
C42 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
C41 C42 C43 113.2(4) . .
C41 C42 H42A 108.9 . .
C43 C42 H42A 108.9 . .
C41 C42 H42B 108.9 . .
C43 C42 H42B 108.9 . .
H42A C42 H42B 107.8 . .
C44 C43 C42 112.7(4) . .
C44 C43 H43A 109.1 . .
C42 C43 H43A 109.1 . .
C44 C43 H43B 109.1 . .
C42 C43 H43B 109.1 . .
H43A C43 H43B 107.8 . .
C43 C44 C9 109.9(4) . .
C43 C44 H44A 109.7 . .
C9 C44 H44A 109.7 . .
C43 C44 H44B 109.7 . .
C9 C44 H44B 109.7 . .
H44A C44 H44B 108.2 . .
C46 C45 C14 111.8(4) . .
C46 C45 H45A 109.3 . .
C14 C45 H45A 109.3 . .
C46 C45 H45B 109.3 . .
C14 C45 H45B 109.3 . .
H45A C45 H45B 107.9 . .
C45 C46 C47 112.2(4) . .
C45 C46 H46A 109.2 . .
C47 C46 H46A 109.2 . .
C45 C46 H46B 109.2 . .
C47 C46 H46B 109.2 . .
H46A C46 H46B 107.9 . .
C48 C47 C46 113.1(4) . .
C48 C47 H47A 109.0 . .
C46 C47 H47A 109.0 . .
C48 C47 H47B 109.0 . .
C46 C47 H47B 109.0 . .
H47A C47 H47B 107.8 . .
C15 C48 C47 110.8(4) . .
C15 C48 H48A 109.5 . .
C47 C48 H48A 109.5 . .
C15 C48 H48B 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 108.1 . .
C20 C49 C50 111.1(4) . .
C20 C49 H49A 109.4 . .
C50 C49 H49A 109.4 . .
C20 C49 H49B 109.4 . .
C50 C49 H49B 109.4 . .
H49A C49 H49B 108.0 . .
C51 C50 C49 112.0(5) . .
C51 C50 H50A 109.2 . .
C49 C50 H50A 109.2 . .
C51 C50 H50B 109.2 . .
C49 C50 H50B 109.2 . .
H50A C50 H50B 107.9 . .
C50 C51 C52 114.0(5) . .
C50 C51 H51A 108.7 . .
C52 C51 H51A 108.7 . .
C50 C51 H51B 108.7 . .
C52 C51 H51B 108.7 . .
H51A C51 H51B 107.6 . .
C21 C52 C51 111.2(5) . .
C21 C52 H52A 109.4 . .
C51 C52 H52A 109.4 . .
C21 C52 H52B 109.4 . .
C51 C52 H52B 109.4 . .
H52A C52 H52B 108.0 . .
C26 C53 C54 109.1(5) . .
C26 C53 H53A 109.9 . .
C54 C53 H53A 109.9 . .
C26 C53 H53B 109.9 . .
C54 C53 H53B 109.9 . .
H53A C53 H53B 108.3 . .
C55 C54 C53 111.9(5) . .
C55 C54 H54A 109.2 . .
C53 C54 H54A 109.2 . .
C55 C54 H54B 109.2 . .
C53 C54 H54B 109.2 . .
H54A C54 H54B 107.9 . .
C56 C55 C54 114.1(5) . .
C56 C55 H55A 108.7 . .
C54 C55 H55A 108.7 . .
C56 C55 H55B 108.7 . .
C54 C55 H55B 108.7 . .
H55A C55 H55B 107.6 . .
C55 C56 C27 112.0(5) . .
C55 C56 H56A 109.2 . .
C27 C56 H56A 109.2 . .
C55 C56 H56B 109.2 . .
C27 C56 H56B 109.2 . .
H56A C56 H56B 107.9 . .
C32 C57 C58 111.8(4) . .
C32 C57 H57A 109.3 . .
C58 C57 H57A 109.3 . .
C32 C57 H57B 109.3 . .
C58 C57 H57B 109.3 . .
H57A C57 H57B 107.9 . .
C57 C58 C59 111.6(5) . .
C57 C58 H58A 109.3 . .
C59 C58 H58A 109.3 . .
C57 C58 H58B 109.3 . .
C59 C58 H58B 109.3 . .
H58A C58 H58B 108.0 . .
C60 C59 C58 113.6(5) . .
C60 C59 H59A 108.8 . .
C58 C59 H59A 108.8 . .
C60 C59 H59B 108.8 . .
C58 C59 H59B 108.8 . .
H59A C59 H59B 107.7 . .
C33 C60 C59 110.5(4) . .
C33 C60 H60A 109.5 . .
C59 C60 H60A 109.5 . .
C33 C60 H60B 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 108.1 . .
C1 N1 C2 112.8(4) . .
C1 N1 C35 122.5(4) . .
C2 N1 C35 124.6(4) . .
C1 N2 C5 122.2(4) . .
C1 N2 C3 111.5(4) . .
C5 N2 C3 124.0(4) . .
C4 N3 C36 118.8(4) . .
C4 N3 C2 112.5(4) . .
C36 N3 C2 125.2(4) . .
C4 N4 C6 121.4(4) . .
C4 N4 C3 113.1(4) . .
C6 N4 C3 125.3(4) . .
C7 N5 C5 121.7(4) . .
C7 N5 C8 111.2(4) . .
C5 N5 C8 125.1(4) . .
C7 N6 C11 121.4(4) . .
C7 N6 C9 112.1(4) . .
C11 N6 C9 125.8(4) . .
C10 N7 C6 121.4(4) . .
C10 N7 C8 112.3(4) . .
C6 N7 C8 126.3(4) . .
C10 N8 C9 113.2(4) . .
C10 N8 C12 121.2(4) . .
C9 N8 C12 124.9(4) . .
C13 N9 C11 120.8(4) . .
C13 N9 C14 112.8(4) . .
C11 N9 C14 126.3(4) . .
C13 N10 C17 120.9(4) . .
C13 N10 C15 113.0(4) . .
C17 N10 C15 125.9(4) . .
C16 N11 C12 119.3(4) . .
C16 N11 C14 112.6(4) . .
C12 N11 C14 126.4(4) . .
C16 N12 C18 120.7(4) . .
C16 N12 C15 112.3(4) . .
C18 N12 C15 125.1(4) . .
C19 N13 C20 112.3(4) . .
C19 N13 C17 122.4(4) . .
C20 N13 C17 124.8(4) . .
C19 N14 C23 121.6(4) . .
C19 N14 C21 111.9(4) . .
C23 N14 C21 124.4(4) . .
C22 N15 C18 120.4(4) . .
C22 N15 C20 112.9(4) . .
C18 N15 C20 125.4(4) . .
C22 N16 C24 121.7(4) . .
C22 N16 C21 111.9(4) . .
C24 N16 C21 126.3(4) . .
C25 N17 C23 121.6(4) . .
C25 N17 C26 111.7(4) . .
C23 N17 C26 125.0(4) . .
C25 N18 C29 122.7(4) . .
C25 N18 C27 112.9(4) . .
C29 N18 C27 124.4(4) . .
C28 N19 C24 122.4(4) . .
C28 N19 C26 112.5(4) . .
C24 N19 C26 125.1(4) . .
C28 N20 C30 120.1(4) . .
C28 N20 C27 111.6(4) . .
C30 N20 C27 125.0(4) . .
C31 N21 C29 120.6(4) . .
C31 N21 C32 112.4(4) . .
C29 N21 C32 125.8(4) . .
C31 N22 C35 121.0(4) . .
C31 N22 C33 112.9(4) . .
C35 N22 C33 124.9(4) . .
C34 N23 C32 113.0(4) . .
C34 N23 C30 122.0(4) . .
C32 N23 C30 124.7(4) . .
C34 N24 C36 122.3(4) . .
C34 N24 C33 112.7(4) . .
C36 N24 C33 124.4(4) . .
C1 O1 Ce1 150.0(3) . .
C22 O10 Ce1 161.2(4) . 4_565
C28 O11 Ce1 162.0(3) . 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 Cl4 2.417(2) .
Cd1 Cl3 2.441(2) .
Cd1 Cl1 2.4477(14) .
Cd1 Cl2 2.4571(15) .
Cd2 Cl6 2.398(2) .
Cd2 Cl5 2.4418(19) .
Cd2 Cl8 2.488(3) .
Cd2 Cl7 2.497(3) .
O1W Ce1 2.489(4) .
O2W Ce1 2.527(3) .
O3W Ce1 2.521(3) .
O4W Ce1 2.563(4) .
O5W Ce1 2.534(4) .
O6W Ce1 2.554(4) .
Ce1 O1 2.482(3) .
Ce1 O10 2.490(3) 4_566
Ce1 O11 2.530(3) 4_566
C1 O1 1.256(5) .
C1 N2 1.353(6) .
C1 N1 1.357(6) .
C2 N1 1.448(6) .
C2 N3 1.458(6) .
C2 C37 1.516(6) .
C2 C3 1.573(6) .
C3 N4 1.452(6) .
C3 N2 1.462(5) .
C3 C40 1.528(6) .
C4 O7 1.202(6) .
C4 N4 1.368(6) .
C4 N3 1.379(6) .
C5 N5 1.441(6) .
C5 N2 1.449(6) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.434(6) .
C6 N7 1.444(6) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.238(6) .
C7 N6 1.348(6) .
C7 N5 1.362(6) .
C8 N5 1.457(6) .
C8 N7 1.458(6) .
C8 C41 1.518(6) .
C8 C9 1.566(6) .
C9 N8 1.439(6) .
C9 N6 1.461(6) .
C9 C44 1.531(6) .
C10 O8 1.221(6) .
C10 N8 1.352(6) .
C10 N7 1.366(6) .
C11 N6 1.445(6) .
C11 N9 1.445(6) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.442(6) .
C12 N8 1.444(6) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.211(6) .
C13 N10 1.369(6) .
C13 N9 1.379(6) .
C14 N11 1.452(6) .
C14 N9 1.452(6) .
C14 C45 1.522(7) .
C14 C15 1.566(6) .
C15 N10 1.446(6) .
C15 N12 1.459(6) .
C15 C48 1.520(6) .
C16 O9 1.228(6) .
C16 N11 1.356(6) .
C16 N12 1.366(6) .
C17 N10 1.438(6) .
C17 N13 1.458(6) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.448(6) .
C18 N12 1.453(6) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.225(6) .
C19 N13 1.355(6) .
C19 N14 1.366(7) .
C20 N15 1.457(6) .
C20 N13 1.458(6) .
C20 C49 1.519(7) .
C20 C21 1.579(7) .
C21 N16 1.449(6) .
C21 N14 1.461(6) .
C21 C52 1.517(7) .
C22 O10 1.221(6) .
C22 N15 1.347(6) .
C22 N16 1.376(6) .
C23 N17 1.440(6) .
C23 N14 1.452(6) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.433(6) .
C24 N19 1.442(6) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.223(6) .
C25 N17 1.369(7) .
C25 N18 1.371(7) .
C26 N19 1.451(6) .
C26 N17 1.473(6) .
C26 C53 1.531(7) .
C26 C27 1.570(7) .
C27 N18 1.455(6) .
C27 N20 1.469(6) .
C27 C56 1.524(7) .
C28 O11 1.241(6) .
C28 N20 1.352(6) .
C28 N19 1.352(6) .
C29 N18 1.436(6) .
C29 N21 1.446(6) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N20 1.446(6) .
C30 N23 1.457(6) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.219(6) .
C31 N22 1.348(6) .
C31 N21 1.361(6) .
C32 N21 1.455(6) .
C32 N23 1.456(6) .
C32 C57 1.504(7) .
C32 C33 1.585(7) .
C33 N22 1.458(6) .
C33 N24 1.459(6) .
C33 C60 1.509(7) .
C34 O12 1.235(6) .
C34 N24 1.351(6) .
C34 N23 1.357(6) .
C35 N22 1.442(6) .
C35 N1 1.450(6) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N3 1.445(6) .
C36 N24 1.454(6) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 C38 1.533(7) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C38 C39 1.521(8) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C39 C40 1.513(7) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C41 C42 1.525(7) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 C43 1.529(8) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C43 C44 1.526(7) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C45 C46 1.521(7) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C46 C47 1.538(8) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C47 C48 1.526(7) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C49 C50 1.526(8) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C50 C51 1.517(9) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C51 C52 1.537(8) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C53 C54 1.531(8) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C54 C55 1.527(9) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C55 C56 1.522(8) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C57 C58 1.532(8) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C58 C59 1.534(8) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C59 C60 1.515(7) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
O10 Ce1 2.490(3) 4_565
O11 Ce1 2.530(3) 4_565
