#------------------------------------------------------------------------------
#$Date: 2021-02-26 11:41:00 +0200 (Fri, 26 Feb 2021) $
#$Revision: 262256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560663.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_1560663
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            'C120 H216 Cd4 Cl16 N48 Nd2 O60'
_chemical_formula_weight         4596.69
_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                 109.079(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.916(5)
_cell_length_b                   21.139(6)
_cell_length_c                   23.229(6)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.42
_cell_volume                     8778(4)
_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      293(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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65497
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.7770
_exptl_absorpt_correction_T_min  0.7213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         15351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0604
_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)+(0.1210P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1938
_reflns_number_gt                10602
_reflns_number_total             15351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-245-45.cif
_cod_data_source_block           Nd
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560663
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
Nd1 Nd 0.751800(15) 0.284223(12) 0.145929(11) 0.03545(8) Uani 1 1 d . . .
Cd1 Cd 0.72357(2) 0.56212(2) 0.14262(2) 0.05207(12) Uani 1 1 d . . .
Cd2 Cd 1.26683(4) 0.44033(3) 0.39533(3) 0.0828(2) Uani 0.9095(13) 1 d P A 1
Cd2' Cd 1.3177(5) 0.4292(4) 0.4252(4) 0.108(3) Uani 0.0905(13) 1 d P A 2
Cl1 Cl 0.83698(7) 0.50462(6) 0.20005(6) 0.0476(3) Uani 1 1 d . . .
Cl2 Cl 0.62013(8) 0.48630(7) 0.11322(8) 0.0636(5) Uani 1 1 d . . .
Cl3 Cl 0.74393(12) 0.60120(11) 0.05083(8) 0.0936(7) Uani 1 1 d . . .
Cl4 Cl 0.69414(14) 0.63549(14) 0.21123(13) 0.1675(12) Uani 1 1 d . . .
Cl5 Cl 1.36588(13) 0.51514(12) 0.44477(11) 0.1160(9) Uani 1 1 d . . .
Cl6 Cl 1.15390(11) 0.49167(16) 0.33735(11) 0.1356(11) Uani 1 1 d . . .
Cl7 Cl 1.31578(17) 0.37579(11) 0.32773(12) 0.1316(11) Uani 1 1 d . . .
Cl8 Cl 1.2316(3) 0.38523(17) 0.47626(13) 0.2238(19) Uani 1 1 d . . .
O1W O 0.7892(2) 0.38627(17) 0.11735(15) 0.0488(10) Uani 1 1 d . B .
O2W O 0.7448(2) 0.17216(19) 0.12751(15) 0.0523(11) Uani 1 1 d . B .
O3W O 0.63811(19) 0.34399(19) 0.13785(17) 0.0553(11) Uani 1 1 d . B .
O4W O 0.7087(3) 0.2346(2) 0.2239(2) 0.0721(13) Uani 1 1 d . B .
O5W O 0.8471(3) 0.2648(3) 0.0978(2) 0.1016(16) Uani 1 1 d . B .
O6WA O 0.6136(5) 0.2288(4) 0.1106(4) 0.070(3) Uani 0.50 1 d P B 1
O6WB O 0.5852(5) 0.1235(5) 0.1383(3) 0.085(3) Uani 0.50 1 d P C 2
C1 C 0.8226(3) 0.3833(2) 0.28072(19) 0.0293(11) Uani 1 1 d . . .
C2 C 0.8551(3) 0.4470(2) 0.3657(2) 0.0317(11) Uani 1 1 d . . .
C3 C 0.9259(3) 0.4158(2) 0.3591(2) 0.0353(12) Uani 1 1 d . B .
C4 C 0.9093(3) 0.3823(2) 0.4503(2) 0.0371(12) Uani 1 1 d . . .
C5 C 0.9428(3) 0.3518(2) 0.2716(2) 0.0345(12) Uani 1 1 d . . .
H5A H 0.9159 0.3525 0.2282 0.041 Uiso 1 1 calc R B .
H5B H 0.9880 0.3766 0.2787 0.041 Uiso 1 1 calc R . .
C6 C 1.0176(3) 0.3369(2) 0.4310(2) 0.0385(13) Uani 1 1 d . . .
H6A H 1.0314 0.3286 0.4744 0.046 Uiso 1 1 calc R B .
H6B H 1.0573 0.3618 0.4244 0.046 Uiso 1 1 calc R . .
C7 C 0.9218(3) 0.2383(2) 0.2608(2) 0.0338(12) Uani 1 1 d . . .
C8 C 1.0267(3) 0.2680(2) 0.3416(2) 0.0325(12) Uani 1 1 d . . .
C9 C 1.0246(2) 0.1943(2) 0.3343(2) 0.0327(11) Uani 1 1 d . B .
C10 C 1.0141(3) 0.2207(2) 0.4290(2) 0.0366(12) Uani 1 1 d . . .
C11 C 0.9283(3) 0.1237(2) 0.25732(19) 0.0314(11) Uani 1 1 d . . .
H11A H 0.8930 0.1312 0.2169 0.038 Uiso 1 1 calc R B .
H11B H 0.9706 0.1010 0.2525 0.038 Uiso 1 1 calc R . .
C12 C 1.0321(3) 0.1079(2) 0.4145(2) 0.0374(12) Uani 1 1 d . . .
H12A H 1.0697 0.0884 0.4002 0.045 Uiso 1 1 calc R B .
H12B H 1.0516 0.1088 0.4587 0.045 Uiso 1 1 calc R . .
C13 C 0.8188(3) 0.0772(2) 0.2723(2) 0.0328(12) Uani 1 1 d . . .
C14 C 0.9341(3) 0.0398(2) 0.33647(19) 0.0322(11) Uani 1 1 d . . .
C15 C 0.8685(2) -0.0012(2) 0.3454(2) 0.0311(11) Uani 1 1 d . B .
C16 C 0.9333(3) 0.0503(2) 0.4375(2) 0.0316(11) Uani 1 1 d . . .
C17 C 0.7283(2) 0.0008(2) 0.2825(2) 0.0364(12) Uani 1 1 d . . .
H17A H 0.7023 0.0156 0.2415 0.044 Uiso 1 1 calc R B .
H17B H 0.7329 -0.0448 0.2808 0.044 Uiso 1 1 calc R . .
C18 C 0.8317(2) -0.0196(2) 0.4409(2) 0.0313(11) Uani 1 1 d . . .
H18A H 0.8577 -0.0153 0.4842 0.038 Uiso 1 1 calc R B .
H18B H 0.8270 -0.0644 0.4315 0.038 Uiso 1 1 calc R . .
C19 C 0.6214(3) 0.0522(2) 0.2994(2) 0.0321(11) Uani 1 1 d . . .
C20 C 0.6916(2) -0.0139(2) 0.37915(19) 0.0288(11) Uani 1 1 d . . .
C21 C 0.6259(3) 0.0177(2) 0.3959(2) 0.0320(11) Uani 1 1 d . B .
C22 C 0.7422(2) 0.0497(2) 0.46487(19) 0.0273(10) Uani 1 1 d . . .
C23 C 0.5155(3) 0.0862(2) 0.3305(2) 0.0356(12) Uani 1 1 d . . .
H23A H 0.4896 0.0884 0.2869 0.043 Uiso 1 1 calc R B .
H23B H 0.4842 0.0626 0.3485 0.043 Uiso 1 1 calc R . .
C24 C 0.6322(3) 0.0940(2) 0.48355(19) 0.0318(11) Uani 1 1 d . . .
H24A H 0.6688 0.0989 0.5238 0.038 Uiso 1 1 calc R B .
H24B H 0.5915 0.0686 0.4879 0.038 Uiso 1 1 calc R . .
C25 C 0.5235(3) 0.2002(2) 0.3193(2) 0.0356(12) Uani 1 1 d . . .
C26 C 0.5297(2) 0.1666(2) 0.41614(18) 0.0273(10) Uani 1 1 d . . .
C27 C 0.5237(3) 0.2395(2) 0.41317(19) 0.0296(11) Uani 1 1 d . B .
C28 C 0.6321(3) 0.20921(19) 0.49021(19) 0.0278(10) Uani 1 1 d . . .
C29 C 0.5153(3) 0.3142(2) 0.3236(2) 0.0362(12) Uani 1 1 d . . .
H29A H 0.4986 0.3077 0.2799 0.043 Uiso 1 1 calc R B .
H29B H 0.4752 0.3352 0.3336 0.043 Uiso 1 1 calc R . .
C30 C 0.6038(3) 0.3232(2) 0.4835(2) 0.0321(11) Uani 1 1 d . . .
H30A H 0.6341 0.3233 0.5262 0.039 Uiso 1 1 calc R B .
H30B H 0.5566 0.3435 0.4802 0.039 Uiso 1 1 calc R . .
C31 C 0.6198(3) 0.3658(2) 0.30273(19) 0.0320(11) Uani 1 1 d . . .
C32 C 0.6029(3) 0.3950(2) 0.39436(19) 0.0316(11) Uani 1 1 d . . .
C33 C 0.6681(3) 0.4359(2) 0.3850(2) 0.0309(11) Uani 1 1 d . B .
C34 C 0.7134(3) 0.3763(2) 0.4730(2) 0.0331(11) Uani 1 1 d . . .
C35 C 0.7183(3) 0.4388(2) 0.2941(2) 0.0316(11) Uani 1 1 d . . .
H35A H 0.6967 0.4277 0.2514 0.038 Uiso 1 1 calc R B .
H35B H 0.7175 0.4845 0.2972 0.038 Uiso 1 1 calc R . .
C36 C 0.8040(3) 0.4483(2) 0.4555(2) 0.0351(12) Uani 1 1 d . . .
H36A H 0.8271 0.4416 0.4990 0.042 Uiso 1 1 calc R B .
H36B H 0.7968 0.4934 0.4488 0.042 Uiso 1 1 calc R . .
C37 C 0.8563(3) 0.5191(2) 0.3607(2) 0.0430(14) Uani 1 1 d . B .
H37A H 0.8530 0.5307 0.3195 0.052 Uiso 1 1 calc R . .
H37B H 0.8129 0.5365 0.3686 0.052 Uiso 1 1 calc R . .
C38 C 0.9263(3) 0.5476(3) 0.4048(3) 0.0531(16) Uani 1 1 d . . .
H38A H 0.9324 0.5901 0.3913 0.064 Uiso 1 1 calc R B .
H38B H 0.9199 0.5512 0.4444 0.064 Uiso 1 1 calc R . .
C39 C 0.9960(3) 0.5110(3) 0.4116(3) 0.0599(17) Uani 1 1 d . B .
H39A H 1.0104 0.4882 0.4500 0.072 Uiso 1 1 calc R . .
H39B H 1.0361 0.5400 0.4127 0.072 Uiso 1 1 calc R . .
C40 C 0.9855(3) 0.4642(2) 0.3597(3) 0.0451(14) Uani 1 1 d . . .
H40A H 0.9709 0.4867 0.3212 0.054 Uiso 1 1 calc R B .
H40B H 1.0324 0.4427 0.3645 0.054 Uiso 1 1 calc R . .
C41 C 1.0995(3) 0.2964(3) 0.3413(3) 0.0487(15) Uani 1 1 d . B .
H41A H 1.1395 0.2826 0.3772 0.058 Uiso 1 1 calc R . .
H41B H 1.0965 0.3422 0.3427 0.058 Uiso 1 1 calc R . .
C42 C 1.1175(3) 0.2767(3) 0.2837(3) 0.0585(17) Uani 1 1 d . . .
H42A H 1.0871 0.3016 0.2495 0.070 Uiso 1 1 calc R B .
H42B H 1.1695 0.2863 0.2896 0.070 Uiso 1 1 calc R . .
C43 C 1.1040(3) 0.2077(3) 0.2681(3) 0.0539(16) Uani 1 1 d . B .
H43A H 1.0606 0.2037 0.2318 0.065 Uiso 1 1 calc R . .
H43B H 1.1467 0.1907 0.2589 0.065 Uiso 1 1 calc R . .
C44 C 1.0916(3) 0.1695(3) 0.3180(2) 0.0466(14) Uani 1 1 d . . .
H44A H 1.1360 0.1712 0.3538 0.056 Uiso 1 1 calc R B .
H44B H 1.0830 0.1257 0.3053 0.056 Uiso 1 1 calc R . .
C45 C 0.9891(3) 0.0004(2) 0.3177(2) 0.0369(12) Uani 1 1 d . B .
H45A H 1.0314 0.0264 0.3178 0.044 Uiso 1 1 calc R . .
H45B H 0.9654 -0.0153 0.2767 0.044 Uiso 1 1 calc R . .
C46 C 1.0164(3) -0.0553(2) 0.3614(2) 0.0456(14) Uani 1 1 d . . .
H46A H 1.0442 -0.0392 0.4015 0.055 Uiso 1 1 calc R B .
H46B H 1.0502 -0.0809 0.3475 0.055 Uiso 1 1 calc R . .
C47 C 0.9524(3) -0.0970(2) 0.3662(2) 0.0409(13) Uani 1 1 d . B .
H47A H 0.9575 -0.1390 0.3511 0.049 Uiso 1 1 calc R . .
H47B H 0.9564 -0.1010 0.4087 0.049 Uiso 1 1 calc R . .
C48 C 0.8757(3) -0.0710(2) 0.3307(2) 0.0416(13) Uani 1 1 d . . .
H48A H 0.8377 -0.0953 0.3406 0.050 Uiso 1 1 calc R B .
H48B H 0.8672 -0.0756 0.2874 0.050 Uiso 1 1 calc R . .
C49 C 0.6838(3) -0.0857(2) 0.3743(2) 0.0399(13) Uani 1 1 d . B .
H49A H 0.6963 -0.1039 0.4148 0.048 Uiso 1 1 calc R . .
H49B H 0.7182 -0.1026 0.3551 0.048 Uiso 1 1 calc R . .
C50 C 0.6029(3) -0.1038(3) 0.3365(2) 0.0502(15) Uani 1 1 d . . .
H50A H 0.5913 -0.0866 0.2957 0.060 Uiso 1 1 calc R B .
H50B H 0.5988 -0.1495 0.3332 0.060 Uiso 1 1 calc R . .
C51 C 0.5461(3) -0.0788(2) 0.3651(3) 0.0478(15) Uani 1 1 d . B .
H51A H 0.5042 -0.0603 0.3334 0.057 Uiso 1 1 calc R . .
H51B H 0.5271 -0.1140 0.3825 0.057 Uiso 1 1 calc R . .
C52 C 0.5783(3) -0.0301(2) 0.4139(2) 0.0387(12) Uani 1 1 d . . .
H52A H 0.5378 -0.0084 0.4226 0.046 Uiso 1 1 calc R B .
H52B H 0.6083 -0.0512 0.4509 0.046 Uiso 1 1 calc R . .
C53 C 0.4686(3) 0.1362(2) 0.4362(2) 0.0395(13) Uani 1 1 d . B .
H53A H 0.4806 0.0921 0.4460 0.047 Uiso 1 1 calc R . .
H53B H 0.4214 0.1381 0.4031 0.047 Uiso 1 1 calc R . .
C54 C 0.4607(3) 0.1701(3) 0.4918(2) 0.0461(14) Uani 1 1 d . . .
H54A H 0.4217 0.1498 0.5038 0.055 Uiso 1 1 calc R B .
H54B H 0.5072 0.1663 0.5254 0.055 Uiso 1 1 calc R . .
C55 C 0.4418(3) 0.2397(3) 0.4793(3) 0.0560(16) Uani 1 1 d . B .
H55A H 0.4739 0.2646 0.5127 0.067 Uiso 1 1 calc R . .
H55B H 0.3905 0.2467 0.4778 0.067 Uiso 1 1 calc R . .
C56 C 0.4509(3) 0.2632(2) 0.4193(2) 0.0397(13) Uani 1 1 d . . .
H56A H 0.4092 0.2483 0.3852 0.048 Uiso 1 1 calc R B .
H56B H 0.4503 0.3091 0.4186 0.048 Uiso 1 1 calc R . .
C57 C 0.5391(3) 0.4357(2) 0.3987(2) 0.0406(13) Uani 1 1 d . B .
H57A H 0.5556 0.4599 0.4362 0.049 Uiso 1 1 calc R . .
H57B H 0.4982 0.4087 0.4000 0.049 Uiso 1 1 calc R . .
C58 C 0.5115(3) 0.4805(3) 0.3451(3) 0.0521(16) Uani 1 1 d . . .
H58A H 0.4740 0.5083 0.3515 0.063 Uiso 1 1 calc R B .
H58B H 0.4879 0.4562 0.3084 0.063 Uiso 1 1 calc R . .
C59 C 0.5740(3) 0.5201(3) 0.3362(3) 0.0544(16) Uani 1 1 d . B .
H59A H 0.5627 0.5645 0.3391 0.065 Uiso 1 1 calc R . .
H59B H 0.5763 0.5126 0.2957 0.065 Uiso 1 1 calc R . .
C60 C 0.6503(3) 0.5054(2) 0.3830(2) 0.0404(13) Uani 1 1 d . . .
H60A H 0.6887 0.5289 0.3728 0.048 Uiso 1 1 calc R B .
H60B H 0.6508 0.5191 0.4230 0.048 Uiso 1 1 calc R . .
N1 N 0.7944(2) 0.41769(17) 0.31561(17) 0.0318(9) Uani 1 1 d . B .
N2 N 0.8968(2) 0.38229(17) 0.30259(16) 0.0337(10) Uani 1 1 d . B .
N3 N 0.8545(2) 0.42591(18) 0.42472(17) 0.0365(10) Uani 1 1 d . B .
N4 N 0.9497(2) 0.37333(19) 0.41218(16) 0.0356(10) Uani 1 1 d . B .
N5 N 0.9638(2) 0.28786(17) 0.28935(18) 0.0343(10) Uani 1 1 d . B .
N6 N 0.9542(2) 0.18394(18) 0.28526(16) 0.0317(9) Uani 1 1 d . B .
N7 N 1.0123(2) 0.27662(17) 0.39900(17) 0.0344(10) Uani 1 1 d . B .
N8 N 1.0207(2) 0.17265(18) 0.39231(17) 0.0356(10) Uani 1 1 d . B .
N9 N 0.8938(2) 0.08508(17) 0.28977(16) 0.0290(9) Uani 1 1 d . B .
N10 N 0.8021(2) 0.02810(18) 0.30307(16) 0.0319(9) Uani 1 1 d . B .
N11 N 0.9661(2) 0.06913(18) 0.39614(18) 0.0343(10) Uani 1 1 d . B .
N12 N 0.8764(2) 0.00951(17) 0.40794(15) 0.0284(9) Uani 1 1 d . B .
N13 N 0.6843(2) 0.01583(18) 0.32051(16) 0.0330(10) Uani 1 1 d . B .
N14 N 0.5856(2) 0.05177(18) 0.34098(16) 0.0318(10) Uani 1 1 d . B .
N15 N 0.7571(2) 0.00736(17) 0.42696(16) 0.0295(9) Uani 1 1 d . B .
N16 N 0.6666(2) 0.05986(16) 0.44572(15) 0.0279(9) Uani 1 1 d . B .
N17 N 0.5248(2) 0.14906(17) 0.35471(16) 0.0318(10) Uani 1 1 d . B .
N18 N 0.5290(2) 0.25326(17) 0.35353(17) 0.0331(10) Uani 1 1 d . B .
N19 N 0.6031(2) 0.15614(16) 0.46086(16) 0.0284(9) Uani 1 1 d . B .
N20 N 0.5893(2) 0.25903(17) 0.46330(16) 0.0295(9) Uani 1 1 d . B .
N21 N 0.5800(2) 0.35503(17) 0.34029(16) 0.0310(9) Uani 1 1 d . B .
N22 N 0.6717(2) 0.41205(17) 0.32716(16) 0.0306(9) Uani 1 1 d . B .
N23 N 0.6413(2) 0.36009(17) 0.44976(16) 0.0316(9) Uani 1 1 d . B .
N24 N 0.7319(2) 0.41767(18) 0.43581(17) 0.0336(10) Uani 1 1 d . B .
O1 O 0.78431(18) 0.35696(15) 0.23200(14) 0.0394(9) Uani 1 1 d . B .
O2 O 0.8639(2) 0.24221(16) 0.21736(15) 0.0441(10) Uani 1 1 d . B .
O3 O 0.77296(19) 0.10819(17) 0.23365(15) 0.0441(9) Uani 1 1 d . B .
O4 O 0.59939(19) 0.07697(17) 0.24939(15) 0.0435(9) Uani 1 1 d . B .
O5 O 0.5171(2) 0.19871(17) 0.26512(16) 0.0505(10) Uani 1 1 d . B .
O6 O 0.6104(2) 0.34012(17) 0.25348(15) 0.0473(10) Uani 1 1 d . B .
O7 O 0.9214(2) 0.35642(17) 0.49948(15) 0.0479(10) Uani 1 1 d . B .
O8 O 1.0115(2) 0.21512(16) 0.48067(15) 0.0455(10) Uani 1 1 d . B .
O9 O 0.95115(19) 0.06573(15) 0.49034(14) 0.0387(9) Uani 1 1 d . B .
O10 O 0.78791(17) 0.07421(15) 0.50866(14) 0.0370(8) Uani 1 1 d . B .
O11 O 0.68887(18) 0.21303(14) 0.53648(14) 0.0332(8) Uani 1 1 d . . .
O12 O 0.75880(18) 0.35616(16) 0.52180(14) 0.0415(9) Uani 1 1 d . B .
O7W O 0.4552(4) 0.3985(3) 0.5270(3) 0.151(3) Uani 1 1 d . . .
O8W O 0.8863(2) 0.1781(2) 0.50797(18) 0.0616(11) Uani 1 1 d . . .
O9W O 0.9435(4) 0.1698(3) 0.1206(2) 0.173(3) Uani 1 1 d . . .
O10W O 0.4975(8) 0.2456(6) 0.1540(3) 0.261(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'
Nd Nd -0.1943 3.0179 '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
O2 Nd1 O2W 75.07(12) . .
O2 Nd1 O1W 104.33(12) . .
O2W Nd1 O1W 146.16(13) . .
O2 Nd1 O11 138.89(12) . 4_565
O2W Nd1 O11 81.82(11) . 4_565
O1W Nd1 O11 77.27(11) . 4_565
O2 Nd1 O1 74.74(11) . .
O2W Nd1 O1 138.82(11) . .
O1W Nd1 O1 69.26(12) . .
O11 Nd1 O1 138.54(10) 4_565 .
O2 Nd1 O5W 68.67(15) . .
O2W Nd1 O5W 76.04(17) . .
O1W Nd1 O5W 72.58(16) . .
O11 Nd1 O5W 73.04(14) 4_565 .
O1 Nd1 O5W 117.05(16) . .
O2 Nd1 O3W 143.24(13) . .
O2W Nd1 O3W 119.97(13) . .
O1W Nd1 O3W 81.23(13) . .
O11 Nd1 O3W 77.87(12) 4_565 .
O1 Nd1 O3W 73.56(12) . .
O5W Nd1 O3W 144.27(14) . .
O2 Nd1 O4W 76.27(15) . .
O2W Nd1 O4W 72.40(14) . .
O1W Nd1 O4W 141.13(13) . .
O11 Nd1 O4W 128.00(14) 4_565 .
O1 Nd1 O4W 73.71(13) . .
O5W Nd1 O4W 137.58(15) . .
O3W Nd1 O4W 77.38(15) . .
O2 Nd1 O6WA 126.3(2) . .
O2W Nd1 O6WA 62.1(2) . .
O1W Nd1 O6WA 129.3(2) . .
O11 Nd1 O6WA 66.6(2) 4_565 .
O1 Nd1 O6WA 118.5(2) . .
O5W Nd1 O6WA 124.5(2) . .
O3W Nd1 O6WA 57.9(2) . .
O4W Nd1 O6WA 61.5(2) . .
Cl4 Cd1 Cl3 119.81(11) . .
Cl4 Cd1 Cl1 108.02(7) . .
Cl3 Cd1 Cl1 106.55(7) . .
Cl4 Cd1 Cl2 105.59(9) . .
Cl3 Cd1 Cl2 108.61(7) . .
Cl1 Cd1 Cl2 107.77(5) . .
Cl6 Cd2 Cl5 112.36(10) . .
Cl6 Cd2 Cl7 110.15(10) . .
Cl5 Cd2 Cl7 105.50(10) . .
Cl6 Cd2 Cl8 103.25(13) . .
Cl5 Cd2 Cl8 107.67(10) . .
Cl7 Cd2 Cl8 118.07(13) . .
Cl5 Cd2' Cl8 123.2(4) . .
Cl5 Cd2' Cl7 118.6(4) . .
Cl8 Cd2' Cl7 116.2(3) . .
Cd2' Cl5 Cd2 24.0(2) . .
Cd2 Cl7 Cd2' 23.37(19) . .
Cd2 Cl8 Cd2' 23.5(2) . .
O1 C1 N1 124.4(4) . .
O1 C1 N2 124.3(4) . .
N1 C1 N2 111.2(4) . .
N3 C2 N1 111.9(4) . .
N3 C2 C37 112.6(4) . .
N1 C2 C37 112.7(4) . .
N3 C2 C3 103.7(4) . .
N1 C2 C3 102.7(4) . .
C37 C2 C3 112.5(4) . .
N2 C3 N4 112.7(4) . .
N2 C3 C40 113.7(4) . .
N4 C3 C40 112.4(4) . .
N2 C3 C2 102.5(4) . .
N4 C3 C2 102.5(4) . .
C40 C3 C2 112.2(4) . .
O7 C4 N4 125.0(5) . .
O7 C4 N3 126.4(5) . .
N4 C4 N3 108.6(4) . .
N5 C5 N2 115.6(4) . .
N4 C6 N7 114.0(4) . .
O2 C7 N6 124.8(4) . .
O2 C7 N5 125.1(4) . .
N6 C7 N5 110.1(4) . .
N7 C8 N5 112.4(4) . .
N7 C8 C41 113.5(4) . .
N5 C8 C41 112.3(4) . .
N7 C8 C9 102.7(4) . .
N5 C8 C9 102.2(3) . .
C41 C8 C9 112.7(4) . .
N8 C9 N6 111.5(4) . .
N8 C9 C44 114.9(4) . .
N6 C9 C44 112.0(4) . .
N8 C9 C8 102.7(4) . .
N6 C9 C8 102.6(3) . .
C44 C9 C8 112.0(4) . .
O8 C10 N8 125.8(5) . .
O8 C10 N7 125.5(5) . .
N8 C10 N7 108.7(4) . .
N9 C11 N6 114.9(4) . .
N11 C12 N8 114.7(4) . .
O3 C13 N9 125.5(5) . .
O3 C13 N10 124.7(4) . .
N9 C13 N10 109.8(4) . .
N11 C14 N9 112.4(4) . .
N11 C14 C45 113.6(4) . .
N9 C14 C45 113.0(4) . .
N11 C14 C15 102.0(4) . .
N9 C14 C15 102.4(3) . .
C45 C14 C15 112.4(4) . .
N12 C15 N10 113.6(4) . .
N12 C15 C48 113.1(4) . .
N10 C15 C48 112.2(4) . .
N12 C15 C14 102.8(3) . .
N10 C15 C14 102.7(3) . .
C48 C15 C14 111.6(4) . .
O9 C16 N11 126.7(4) . .
O9 C16 N12 126.2(5) . .
N11 C16 N12 107.1(4) . .
N13 C17 N10 113.7(4) . .
N12 C18 N15 114.0(4) . .
O4 C19 N14 126.2(4) . .
O4 C19 N13 124.9(5) . .
N14 C19 N13 108.8(4) . .
N15 C20 N13 112.3(4) . .
N15 C20 C49 113.9(4) . .
N13 C20 C49 112.4(4) . .
N15 C20 C21 103.1(3) . .
N13 C20 C21 101.9(3) . .
C49 C20 C21 112.1(4) . .
N14 C21 N16 112.6(4) . .
N14 C21 C52 112.9(4) . .
N16 C21 C52 113.3(4) . .
N14 C21 C20 103.1(4) . .
N16 C21 C20 101.6(3) . .
C52 C21 C20 112.3(4) . .
O10 C22 N15 125.9(4) . .
O10 C22 N16 126.0(4) . .
N15 C22 N16 108.1(4) . .
N17 C23 N14 114.2(4) . .
N16 C24 N19 115.0(4) . .
O5 C25 N17 125.5(4) . .
O5 C25 N18 125.8(4) . .
N17 C25 N18 108.7(4) . .
N17 C26 N19 113.8(4) . .
N17 C26 C53 112.5(4) . .
N19 C26 C53 111.1(4) . .
N17 C26 C27 103.4(3) . .
N19 C26 C27 102.9(3) . .
C53 C26 C27 112.5(4) . .
N18 C27 N20 113.5(4) . .
N18 C27 C56 111.9(4) . .
N20 C27 C56 113.2(4) . .
N18 C27 C26 102.5(3) . .
N20 C27 C26 102.5(3) . .
C56 C27 C26 112.5(4) . .
O11 C28 N19 126.1(4) . .
O11 C28 N20 124.4(4) . .
N19 C28 N20 109.6(4) . .
N21 C29 N18 113.5(4) . .
N20 C30 N23 114.1(4) . .
O6 C31 N21 126.2(4) . .
O6 C31 N22 124.6(5) . .
N21 C31 N22 109.2(4) . .
N23 C32 N21 112.9(4) . .
N23 C32 C57 114.2(4) . .
N21 C32 C57 111.6(4) . .
N23 C32 C33 102.2(3) . .
N21 C32 C33 102.9(4) . .
C57 C32 C33 112.1(4) . .
N24 C33 N22 112.6(4) . .
N24 C33 C60 113.9(4) . .
N22 C33 C60 112.8(4) . .
N24 C33 C32 103.0(3) . .
N22 C33 C32 102.3(3) . .
C60 C33 C32 111.2(4) . .
O12 C34 N23 125.8(4) . .
O12 C34 N24 123.7(4) . .
N23 C34 N24 110.5(4) . .
N1 C35 N22 114.0(4) . .
N24 C36 N3 113.9(4) . .
C38 C37 C2 112.2(4) . .
C39 C38 C37 114.4(5) . .
C38 C39 C40 111.9(5) . .
C3 C40 C39 110.3(5) . .
C8 C41 C42 111.0(4) . .
C43 C42 C41 113.8(5) . .
C44 C43 C42 113.3(5) . .
C43 C44 C9 111.1(4) . .
C14 C45 C46 110.5(4) . .
C45 C46 C47 112.8(4) . .
C48 C47 C46 113.0(4) . .
C47 C48 C15 111.5(4) . .
C20 C49 C50 110.0(4) . .
C51 C50 C49 112.0(4) . .
C52 C51 C50 113.2(4) . .
C21 C52 C51 112.5(4) . .
C26 C53 C54 110.8(4) . .
C55 C54 C53 112.0(4) . .
C54 C55 C56 113.3(5) . .
C27 C56 C55 110.6(4) . .
C32 C57 C58 111.7(5) . .
C57 C58 C59 112.5(4) . .
C58 C59 C60 112.9(4) . .
C33 C60 C59 111.6(4) . .
C1 N1 C35 121.2(4) . .
C1 N1 C2 110.3(4) . .
C35 N1 C2 125.3(4) . .
C1 N2 C3 112.5(4) . .
C1 N2 C5 123.2(4) . .
C3 N2 C5 124.2(4) . .
C4 N3 C2 112.4(4) . .
C4 N3 C36 122.2(4) . .
C2 N3 C36 125.4(4) . .
C4 N4 C6 120.9(4) . .
C4 N4 C3 112.1(4) . .
C6 N4 C3 125.5(4) . .
C7 N5 C5 121.9(4) . .
C7 N5 C8 112.0(4) . .
C5 N5 C8 125.9(4) . .
C7 N6 C11 121.8(4) . .
C7 N6 C9 112.2(4) . .
C11 N6 C9 125.0(4) . .
C10 N7 C8 112.1(4) . .
C10 N7 C6 120.6(4) . .
C8 N7 C6 124.9(4) . .
C10 N8 C9 113.0(4) . .
C10 N8 C12 121.0(4) . .
C9 N8 C12 125.5(4) . .
C13 N9 C11 122.4(4) . .
C13 N9 C14 112.5(4) . .
C11 N9 C14 123.9(4) . .
C13 N10 C17 120.0(4) . .
C13 N10 C15 112.5(4) . .
C17 N10 C15 125.6(4) . .
C16 N11 C12 120.6(4) . .
C16 N11 C14 113.7(4) . .
C12 N11 C14 125.2(4) . .
C16 N12 C15 114.3(4) . .
C16 N12 C18 119.9(4) . .
C15 N12 C18 125.7(4) . .
C19 N13 C17 121.1(4) . .
C19 N13 C20 112.5(4) . .
C17 N13 C20 125.5(4) . .
C19 N14 C21 113.0(4) . .
C19 N14 C23 121.2(4) . .
C21 N14 C23 125.8(4) . .
C22 N15 C20 113.7(4) . .
C22 N15 C18 120.5(3) . .
C20 N15 C18 125.2(4) . .
C22 N16 C24 120.7(3) . .
C22 N16 C21 112.6(4) . .
C24 N16 C21 124.1(4) . .
C25 N17 C23 121.8(4) . .
C25 N17 C26 112.2(4) . .
C23 N17 C26 125.9(4) . .
C25 N18 C29 119.1(4) . .
C25 N18 C27 112.1(4) . .
C29 N18 C27 125.5(4) . .
C28 N19 C26 112.0(3) . .
C28 N19 C24 122.0(3) . .
C26 N19 C24 123.8(3) . .
C28 N20 C30 124.5(4) . .
C28 N20 C27 111.9(4) . .
C30 N20 C27 123.5(4) . .
C31 N21 C29 122.1(4) . .
C31 N21 C32 113.0(4) . .
C29 N21 C32 124.4(4) . .
C31 N22 C33 112.6(4) . .
C31 N22 C35 122.2(4) . .
C33 N22 C35 124.8(4) . .
C34 N23 C30 122.5(4) . .
C34 N23 C32 112.1(4) . .
C30 N23 C32 124.1(4) . .
C34 N24 C33 112.0(4) . .
C34 N24 C36 120.1(4) . .
C33 N24 C36 126.4(4) . .
C1 O1 Nd1 159.2(3) . .
C7 O2 Nd1 161.1(3) . .
C28 O11 Nd1 153.0(3) . 4_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O2 2.396(3) .
Nd1 O2W 2.403(4) .
Nd1 O1W 2.429(4) .
Nd1 O11 2.430(3) 4_565
Nd1 O1 2.436(3) .
Nd1 O5W 2.446(5) .
Nd1 O3W 2.448(4) .
Nd1 O4W 2.452(5) .
Nd1 O6WA 2.735(10) .
Cd1 Cl4 2.416(2) .
Cd1 Cl3 2.432(2) .
Cd1 Cl1 2.4470(14) .
Cd1 Cl2 2.4475(16) .
Cd2 Cl6 2.382(2) .
Cd2 Cl5 2.434(2) .
Cd2 Cl7 2.477(3) .
Cd2 Cl8 2.480(3) .
Cd2' Cl5 2.017(9) .
Cd2' Cl8 2.487(10) .
Cd2' Cl7 2.520(9) .
C1 O1 1.257(5) .
C1 N1 1.324(6) .
C1 N2 1.327(6) .
C2 N3 1.445(6) .
C2 N1 1.477(5) .
C2 C37 1.529(6) .
C2 C3 1.545(7) .
C3 N2 1.434(6) .
C3 N4 1.472(6) .
C3 C40 1.518(7) .
C4 O7 1.219(6) .
C4 N4 1.359(7) .
C4 N3 1.369(6) .
C5 N5 1.432(6) .
C5 N2 1.448(6) .
C6 N4 1.438(6) .
C6 N7 1.462(6) .
C7 O2 1.225(5) .
C7 N6 1.338(6) .
C7 N5 1.351(6) .
C8 N7 1.456(6) .
C8 N5 1.457(6) .
C8 C41 1.506(7) .
C8 C9 1.566(7) .
C9 N8 1.448(6) .
C9 N6 1.459(5) .
C9 C44 1.528(7) .
C10 O8 1.224(6) .
C10 N8 1.357(6) .
C10 N7 1.366(6) .
C11 N9 1.408(6) .
C11 N6 1.439(6) .
C12 N11 1.437(6) .
C12 N8 1.453(6) .
C13 O3 1.216(5) .
C13 N9 1.353(6) .
C13 N10 1.355(6) .
C14 N11 1.457(6) .
C14 N9 1.461(5) .
C14 C45 1.503(7) .
C14 C15 1.581(7) .
C15 N12 1.428(6) .
C15 N10 1.457(5) .
C15 C48 1.532(6) .
C16 O9 1.207(5) .
C16 N11 1.363(7) .
C16 N12 1.374(6) .
C17 N13 1.434(6) .
C17 N10 1.440(6) .
C18 N12 1.451(6) .
C18 N15 1.457(6) .
C19 O4 1.217(6) .
C19 N14 1.350(6) .
C19 N13 1.365(6) .
C20 N15 1.438(5) .
C20 N13 1.465(6) .
C20 C49 1.526(6) .
C20 C21 1.567(7) .
C21 N14 1.446(5) .
C21 N16 1.464(5) .
C21 C52 1.501(7) .
C22 O10 1.215(5) .
C22 N15 1.348(6) .
C22 N16 1.369(6) .
C23 N17 1.431(6) .
C23 N14 1.461(6) .
C24 N16 1.446(6) .
C24 N19 1.455(6) .
C25 O5 1.225(6) .
C25 N17 1.353(6) .
C25 N18 1.360(6) .
C26 N17 1.448(6) .
C26 N19 1.454(5) .
C26 C53 1.522(7) .
C26 C27 1.544(6) .
C27 N18 1.451(6) .
C27 N20 1.458(5) .
C27 C56 1.516(7) .
C28 O11 1.249(5) .
C28 N19 1.334(5) .
C28 N20 1.351(6) .
C29 N21 1.444(6) .
C29 N18 1.447(6) .
C30 N20 1.433(6) .
C30 N23 1.446(6) .
C31 O6 1.225(5) .
C31 N21 1.344(6) .
C31 N22 1.372(6) .
C32 N23 1.456(5) .
C32 N21 1.457(5) .
C32 C57 1.511(7) .
C32 C33 1.578(7) .
C33 N24 1.438(5) .
C33 N22 1.457(6) .
C33 C60 1.506(6) .
C34 O12 1.252(5) .
C34 N23 1.337(6) .
C34 N24 1.352(6) .
C35 N1 1.432(6) .
C35 N22 1.458(6) .
C36 N24 1.443(6) .
C36 N3 1.448(7) .
C37 C38 1.511(7) .
C38 C39 1.492(8) .
C39 C40 1.523(8) .
C41 C42 1.542(9) .
C42 C43 1.503(8) .
C43 C44 1.493(8) .
C45 C46 1.529(7) .
C46 C47 1.530(8) .
C47 C48 1.518(7) .
C49 C50 1.543(7) .
C50 C51 1.529(8) .
C51 C52 1.507(7) .
C53 C54 1.527(7) .
C54 C55 1.521(8) .
C55 C56 1.540(8) .
C57 C58 1.514(7) .
C58 C59 1.517(8) .
C59 C60 1.528(7) .
O11 Nd1 2.430(3) 4_566
