#------------------------------------------------------------------------------
#$Date: 2021-02-26 11:41:00 +0200 (Fri, 26 Feb 2021) $
#$Revision: 262256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/06/1560664.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_1560664
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 H106 Cd2 Cl8 N24 O29 Pr'
_chemical_formula_weight         2277.00
_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                 108.886(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.079(8)
_cell_length_b                   21.410(9)
_cell_length_c                   23.413(10)
_cell_measurement_reflns_used    8947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.35
_cell_volume                     9049(7)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            81136
_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    1.320
_exptl_absorpt_correction_T_max  0.7691
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4628
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.326
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         17529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0913P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                12621
_reflns_number_total             17529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-245-45.cif
_cod_data_source_block           Pr
_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        9049(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1560664
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
Pr1 Pr 0.745524(13) 0.278456(11) 0.645098(10) 0.03281(9) Uani 1 1 d . . .
Cd1 Cd 0.72614(2) -0.061956(19) 1.141195(18) 0.05249(12) Uani 1 1 d . . .
Cd2 Cd 0.73859(3) -0.43976(2) 1.10156(2) 0.08242(18) Uani 1 1 d . . .
Cl1 Cl 0.83618(6) -0.00163(6) 1.19772(6) 0.0495(3) Uani 1 1 d . . .
Cl2 Cl 0.62034(7) 0.01062(6) 1.10972(7) 0.0624(4) Uani 1 1 d . . .
Cl3 Cl 0.74771(11) -0.10260(10) 1.05046(8) 0.0972(6) Uani 1 1 d . . .
Cl4 Cl 0.69739(14) -0.13586(16) 1.20918(14) 0.1875(18) Uani 1 1 d . . .
Cl5 Cl 0.63825(12) -0.51129(10) 1.04992(8) 0.1009(6) Uani 1 1 d . . .
Cl6 Cl 0.84668(10) -0.49494(15) 1.16286(10) 0.1370(11) Uani 1 1 d . . .
Cl7 Cl 0.78161(18) -0.38747(14) 1.02291(11) 0.1670(15) Uani 1 1 d . . .
Cl8 Cl 0.68792(18) -0.37577(12) 1.16812(12) 0.1494(11) Uani 1 1 d . . .
O1W O 0.63846(17) 0.35004(15) 0.64114(14) 0.0463(8) Uani 1 1 d . . .
O2W O 0.74796(18) 0.16450(16) 0.62836(14) 0.0478(8) Uani 1 1 d . . .
O3W O 0.7895(2) 0.38050(16) 0.61710(13) 0.0511(8) Uani 1 1 d . . .
O4W O 0.6153(2) 0.22792(18) 0.61215(18) 0.0628(10) Uani 1 1 d . . .
O5W O 0.7159(2) 0.23025(17) 0.73288(18) 0.0662(11) Uani 1 1 d . . .
O6W O 0.8384(2) 0.2546(2) 0.5909(2) 0.0868(15) Uani 1 1 d . . .
C1 C 0.8225(2) 0.38050(19) 0.77951(18) 0.0326(9) Uani 1 1 d . . .
C2 C 0.8544(2) 0.44554(19) 0.86468(19) 0.0351(10) Uani 1 1 d . . .
C3 C 0.9258(2) 0.4131(2) 0.85835(19) 0.0342(9) Uani 1 1 d . . .
C4 C 0.9080(3) 0.3814(2) 0.94896(19) 0.0383(10) Uani 1 1 d . . .
C5 C 0.9431(2) 0.3493(2) 0.77077(19) 0.0374(10) Uani 1 1 d . . .
H5A H 0.9168 0.3502 0.7277 0.045 Uiso 1 1 calc R . .
H5B H 0.9883 0.3732 0.7780 0.045 Uiso 1 1 calc R . .
C6 C 1.0158(2) 0.3341(2) 0.92931(19) 0.0409(11) Uani 1 1 d . . .
H6A H 1.0552 0.3585 0.9225 0.049 Uiso 1 1 calc R . .
H6B H 1.0295 0.3263 0.9723 0.049 Uiso 1 1 calc R . .
C7 C 0.9210(2) 0.2361(2) 0.75927(19) 0.0331(9) Uani 1 1 d . . .
C8 C 1.0246(2) 0.2658(2) 0.84078(19) 0.0357(10) Uani 1 1 d . . .
C9 C 1.0231(2) 0.1927(2) 0.83356(18) 0.0343(9) Uani 1 1 d . . .
C10 C 1.0122(2) 0.2189(2) 0.9277(2) 0.0371(10) Uani 1 1 d . . .
C11 C 0.9263(2) 0.1218(2) 0.75688(18) 0.0340(9) Uani 1 1 d . . .
H11A H 0.8901 0.1291 0.7175 0.041 Uiso 1 1 calc R . .
H11B H 0.9675 0.0993 0.7509 0.041 Uiso 1 1 calc R . .
C12 C 1.0314(2) 0.1064(2) 0.91375(19) 0.0379(10) Uani 1 1 d . . .
H12A H 1.0683 0.0878 0.8987 0.045 Uiso 1 1 calc R . .
H12B H 1.0516 0.1069 0.9575 0.045 Uiso 1 1 calc R . .
C13 C 0.8180(2) 0.0746(2) 0.77366(19) 0.0335(10) Uani 1 1 d . . .
C14 C 0.9330(2) 0.0382(2) 0.83695(17) 0.0316(9) Uani 1 1 d . . .
C15 C 0.8685(2) -0.00330(19) 0.84614(17) 0.0299(9) Uani 1 1 d . . .
C16 C 0.9318(2) 0.04896(19) 0.93718(17) 0.0296(9) Uani 1 1 d . . .
C17 C 0.7291(2) -0.0025(2) 0.78474(18) 0.0351(9) Uani 1 1 d . . .
H17A H 0.7036 0.0103 0.7435 0.042 Uiso 1 1 calc R . .
H17B H 0.7345 -0.0475 0.7849 0.042 Uiso 1 1 calc R . .
C18 C 0.8299(2) -0.01911(19) 0.94165(18) 0.0319(9) Uani 1 1 d . . .
H18A H 0.8253 -0.0635 0.9329 0.038 Uiso 1 1 calc R . .
H18B H 0.8550 -0.0145 0.9846 0.038 Uiso 1 1 calc R . .
C19 C 0.6221(2) 0.0499(2) 0.79934(18) 0.0321(9) Uani 1 1 d . . .
C20 C 0.6907(2) -0.01417(18) 0.87996(17) 0.0292(9) Uani 1 1 d . . .
C21 C 0.6256(2) 0.01786(18) 0.89693(17) 0.0289(9) Uani 1 1 d . . .
C22 C 0.7399(2) 0.05016(18) 0.96438(18) 0.0303(9) Uani 1 1 d . . .
C23 C 0.5171(2) 0.08539(19) 0.83057(19) 0.0337(9) Uani 1 1 d . . .
H23A H 0.4857 0.0623 0.8484 0.040 Uiso 1 1 calc R . .
H23B H 0.4920 0.0870 0.7874 0.040 Uiso 1 1 calc R . .
C24 C 0.6314(2) 0.09478(19) 0.98350(18) 0.0302(9) Uani 1 1 d . . .
H24A H 0.6677 0.1005 1.0232 0.036 Uiso 1 1 calc R . .
H24B H 0.5911 0.0702 0.9885 0.036 Uiso 1 1 calc R . .
C25 C 0.5245(2) 0.1991(2) 0.81813(19) 0.0355(10) Uani 1 1 d . . .
C26 C 0.5291(2) 0.16628(19) 0.91506(18) 0.0302(9) Uani 1 1 d . . .
C27 C 0.5236(2) 0.23925(19) 0.91173(18) 0.0299(9) Uani 1 1 d . . .
C28 C 0.6316(2) 0.20955(18) 0.98876(17) 0.0281(9) Uani 1 1 d . . .
C29 C 0.5169(2) 0.31327(19) 0.82273(18) 0.0323(9) Uani 1 1 d . . .
H29A H 0.4774 0.3340 0.8330 0.039 Uiso 1 1 calc R . .
H29B H 0.5001 0.3070 0.7794 0.039 Uiso 1 1 calc R . .
C30 C 0.6039(2) 0.32295(19) 0.98183(18) 0.0340(9) Uani 1 1 d . . .
H30A H 0.5576 0.3432 0.9796 0.041 Uiso 1 1 calc R . .
H30B H 0.6348 0.3225 1.0239 0.041 Uiso 1 1 calc R . .
C31 C 0.6212(2) 0.3655(2) 0.80155(18) 0.0344(9) Uani 1 1 d . . .
C32 C 0.6029(2) 0.39395(19) 0.89257(17) 0.0306(9) Uani 1 1 d . . .
C33 C 0.6676(2) 0.43490(19) 0.88310(18) 0.0334(9) Uani 1 1 d . . .
C34 C 0.7126(2) 0.37513(19) 0.97094(17) 0.0322(9) Uani 1 1 d . . .
C35 C 0.7183(2) 0.4376(2) 0.79334(18) 0.0334(9) Uani 1 1 d . . .
H35A H 0.6973 0.4272 0.7509 0.040 Uiso 1 1 calc R . .
H35B H 0.7180 0.4827 0.7968 0.040 Uiso 1 1 calc R . .
C36 C 0.8031(2) 0.4471(2) 0.95365(19) 0.0383(10) Uani 1 1 d . . .
H36A H 0.7956 0.4916 0.9464 0.046 Uiso 1 1 calc R . .
H36B H 0.8253 0.4412 0.9968 0.046 Uiso 1 1 calc R . .
C37 C 0.8567(3) 0.5166(2) 0.8589(2) 0.0456(11) Uani 1 1 d . . .
H37A H 0.8134 0.5346 0.8656 0.055 Uiso 1 1 calc R . .
H37B H 0.8552 0.5273 0.8183 0.055 Uiso 1 1 calc R . .
C38 C 0.9275(3) 0.5447(3) 0.9047(3) 0.0614(15) Uani 1 1 d . . .
H38A H 0.9341 0.5869 0.8923 0.074 Uiso 1 1 calc R . .
H38B H 0.9207 0.5472 0.9440 0.074 Uiso 1 1 calc R . .
C39 C 0.9967(3) 0.5074(3) 0.9107(3) 0.0628(15) Uani 1 1 d . . .
H39A H 1.0110 0.4848 0.9486 0.075 Uiso 1 1 calc R . .
H39B H 1.0366 0.5359 0.9117 0.075 Uiso 1 1 calc R . .
C40 C 0.9865(3) 0.4608(2) 0.8587(2) 0.0502(12) Uani 1 1 d . . .
H40A H 1.0328 0.4391 0.8637 0.060 Uiso 1 1 calc R . .
H40B H 0.9726 0.4829 0.8205 0.060 Uiso 1 1 calc R . .
C41 C 1.0979(3) 0.2934(2) 0.8400(2) 0.0490(12) Uani 1 1 d . . .
H41A H 1.1373 0.2792 0.8753 0.059 Uiso 1 1 calc R . .
H41B H 1.0955 0.3386 0.8420 0.059 Uiso 1 1 calc R . .
C42 C 1.1160(4) 0.2747(3) 0.7826(3) 0.0666(16) Uani 1 1 d . . .
H42A H 1.0860 0.2996 0.7490 0.080 Uiso 1 1 calc R . .
H42B H 1.1676 0.2841 0.7885 0.080 Uiso 1 1 calc R . .
C43 C 1.1022(3) 0.2060(3) 0.7670(2) 0.0589(15) Uani 1 1 d . . .
H43A H 1.1443 0.1889 0.7577 0.071 Uiso 1 1 calc R . .
H43B H 1.0590 0.2020 0.7313 0.071 Uiso 1 1 calc R . .
C44 C 1.0899(2) 0.1684(2) 0.8183(2) 0.0439(11) Uani 1 1 d . . .
H44A H 1.0821 0.1249 0.8066 0.053 Uiso 1 1 calc R . .
H44B H 1.1336 0.1711 0.8538 0.053 Uiso 1 1 calc R . .
C45 C 0.9883(2) -0.0013(2) 0.8182(2) 0.0400(10) Uani 1 1 d . . .
H45A H 1.0302 0.0244 0.8182 0.048 Uiso 1 1 calc R . .
H45B H 0.9650 -0.0168 0.7775 0.048 Uiso 1 1 calc R . .
C46 C 1.0154(3) -0.0564(2) 0.8615(2) 0.0450(12) Uani 1 1 d . . .
H46A H 1.0442 -0.0404 0.9009 0.054 Uiso 1 1 calc R . .
H46B H 1.0480 -0.0821 0.8470 0.054 Uiso 1 1 calc R . .
C47 C 0.9526(3) -0.0973(2) 0.8684(2) 0.0442(11) Uani 1 1 d . . .
H47A H 0.9575 -0.1392 0.8543 0.053 Uiso 1 1 calc R . .
H47B H 0.9571 -0.1001 0.9108 0.053 Uiso 1 1 calc R . .
C48 C 0.8764(3) -0.07197(19) 0.8333(2) 0.0386(10) Uani 1 1 d . . .
H48A H 0.8677 -0.0775 0.7904 0.046 Uiso 1 1 calc R . .
H48B H 0.8390 -0.0957 0.8439 0.046 Uiso 1 1 calc R . .
C49 C 0.6823(2) -0.0851(2) 0.8765(2) 0.0385(10) Uani 1 1 d . . .
H49A H 0.6937 -0.1020 0.9170 0.046 Uiso 1 1 calc R . .
H49B H 0.7171 -0.1026 0.8586 0.046 Uiso 1 1 calc R . .
C50 C 0.6036(3) -0.1038(2) 0.8390(2) 0.0486(12) Uani 1 1 d . . .
H50A H 0.6001 -0.1490 0.8369 0.058 Uiso 1 1 calc R . .
H50B H 0.5930 -0.0881 0.7982 0.058 Uiso 1 1 calc R . .
C51 C 0.5454(3) -0.0781(2) 0.8657(2) 0.0460(12) Uani 1 1 d . . .
H51A H 0.5051 -0.0594 0.8336 0.055 Uiso 1 1 calc R . .
H51B H 0.5251 -0.1124 0.8824 0.055 Uiso 1 1 calc R . .
C52 C 0.5774(2) -0.0294(2) 0.9151(2) 0.0382(10) Uani 1 1 d . . .
H52A H 0.5371 -0.0077 0.9235 0.046 Uiso 1 1 calc R . .
H52B H 0.6067 -0.0503 0.9518 0.046 Uiso 1 1 calc R . .
C53 C 0.4674(2) 0.1373(2) 0.9351(2) 0.0402(10) Uani 1 1 d . . .
H53A H 0.4208 0.1398 0.9022 0.048 Uiso 1 1 calc R . .
H53B H 0.4783 0.0935 0.9446 0.048 Uiso 1 1 calc R . .
C54 C 0.4599(3) 0.1708(2) 0.9902(2) 0.0463(11) Uani 1 1 d . . .
H54A H 0.5060 0.1670 1.0233 0.056 Uiso 1 1 calc R . .
H54B H 0.4213 0.1508 1.0024 0.056 Uiso 1 1 calc R . .
C55 C 0.4408(3) 0.2406(2) 0.9778(2) 0.0532(13) Uani 1 1 d . . .
H55A H 0.3897 0.2474 0.9755 0.064 Uiso 1 1 calc R . .
H55B H 0.4720 0.2652 1.0111 0.064 Uiso 1 1 calc R . .
C56 C 0.4515(2) 0.2631(2) 0.9188(2) 0.0404(11) Uani 1 1 d . . .
H56A H 0.4102 0.2489 0.8849 0.049 Uiso 1 1 calc R . .
H56B H 0.4515 0.3084 0.9182 0.049 Uiso 1 1 calc R . .
C57 C 0.5385(3) 0.4338(2) 0.8971(2) 0.0423(11) Uani 1 1 d . . .
H57A H 0.4980 0.4069 0.8981 0.051 Uiso 1 1 calc R . .
H57B H 0.5543 0.4577 0.9343 0.051 Uiso 1 1 calc R . .
C58 C 0.5118(3) 0.4782(2) 0.8434(2) 0.0550(13) Uani 1 1 d . . .
H58A H 0.4746 0.5059 0.8495 0.066 Uiso 1 1 calc R . .
H58B H 0.4886 0.4540 0.8072 0.066 Uiso 1 1 calc R . .
C59 C 0.5745(3) 0.5178(2) 0.8339(2) 0.0560(14) Uani 1 1 d . . .
H59A H 0.5773 0.5096 0.7939 0.067 Uiso 1 1 calc R . .
H59B H 0.5628 0.5617 0.8358 0.067 Uiso 1 1 calc R . .
C60 C 0.6498(3) 0.5043(2) 0.8808(2) 0.0428(11) Uani 1 1 d . . .
H60A H 0.6879 0.5276 0.8709 0.051 Uiso 1 1 calc R . .
H60B H 0.6494 0.5180 0.9202 0.051 Uiso 1 1 calc R . .
N1 N 0.79479(19) 0.41608(16) 0.81492(15) 0.0323(8) Uani 1 1 d . . .
N2 N 0.8975(2) 0.37956(16) 0.80191(15) 0.0349(8) Uani 1 1 d . . .
N3 N 0.8546(2) 0.42519(17) 0.92422(16) 0.0370(8) Uani 1 1 d . . .
N4 N 0.9479(2) 0.37106(17) 0.91059(15) 0.0380(8) Uani 1 1 d . . .
N5 N 0.9624(2) 0.28542(16) 0.78888(15) 0.0350(8) Uani 1 1 d . . .
N6 N 0.95303(18) 0.18205(16) 0.78470(14) 0.0318(8) Uani 1 1 d . . .
N7 N 1.0107(2) 0.27454(17) 0.89822(16) 0.0386(9) Uani 1 1 d . . .
N8 N 1.01909(19) 0.17093(17) 0.89227(15) 0.0347(8) Uani 1 1 d . . .
N9 N 0.89294(18) 0.08296(16) 0.79164(15) 0.0319(8) Uani 1 1 d . . .
N10 N 0.80206(18) 0.02553(16) 0.80443(15) 0.0329(8) Uani 1 1 d . . .
N11 N 0.96592(19) 0.06713(16) 0.89614(15) 0.0331(8) Uani 1 1 d . . .
N12 N 0.87566(18) 0.00850(16) 0.90953(14) 0.0319(8) Uani 1 1 d . . .
N13 N 0.68389(19) 0.01386(16) 0.82158(14) 0.0328(8) Uani 1 1 d . . .
N14 N 0.58585(19) 0.05166(16) 0.84162(15) 0.0317(8) Uani 1 1 d . . .
N15 N 0.75649(18) 0.00698(15) 0.92745(14) 0.0308(7) Uani 1 1 d . . .
N16 N 0.66560(18) 0.05971(15) 0.94638(15) 0.0290(7) Uani 1 1 d . . .
N17 N 0.52541(19) 0.14878(15) 0.85420(14) 0.0311(8) Uani 1 1 d . . .
N18 N 0.53010(19) 0.25273(15) 0.85206(14) 0.0312(8) Uani 1 1 d . . .
N19 N 0.60255(18) 0.15586(15) 0.95959(14) 0.0288(7) Uani 1 1 d . . .
N20 N 0.58838(19) 0.25897(16) 0.96103(15) 0.0309(7) Uani 1 1 d . . .
N21 N 0.58119(19) 0.35392(16) 0.83889(15) 0.0321(8) Uani 1 1 d . . .
N22 N 0.67145(19) 0.41124(16) 0.82537(15) 0.0324(8) Uani 1 1 d . . .
N23 N 0.64052(19) 0.35946(16) 0.94761(15) 0.0323(8) Uani 1 1 d . . .
N24 N 0.73121(19) 0.41646(16) 0.93410(15) 0.0341(8) Uani 1 1 d . . .
O1 O 0.78451(16) 0.35388(14) 0.73216(13) 0.0396(7) Uani 1 1 d . . .
O2 O 0.86493(18) 0.24066(15) 0.71559(14) 0.0468(8) Uani 1 1 d . . .
O3 O 0.77188(17) 0.10520(15) 0.73540(13) 0.0432(7) Uani 1 1 d . . .
O4 O 0.60076(17) 0.07509(15) 0.75033(14) 0.0443(8) Uani 1 1 d . . .
O5 O 0.5181(2) 0.19715(15) 0.76470(13) 0.0511(9) Uani 1 1 d . . .
O6 O 0.61150(18) 0.33958(15) 0.75222(13) 0.0464(8) Uani 1 1 d . . .
O7 O 0.91981(19) 0.35651(16) 0.99850(14) 0.0509(8) Uani 1 1 d . . .
O8 O 1.0091(2) 0.21362(16) 0.97930(14) 0.0501(8) Uani 1 1 d . . .
O9 O 0.95045(17) 0.06546(14) 0.98996(13) 0.0386(7) Uani 1 1 d . . .
O10 O 0.78605(16) 0.07487(14) 1.00819(13) 0.0378(7) Uani 1 1 d . . .
O11 O 0.68788(16) 0.21351(13) 1.03422(12) 0.0342(7) Uani 1 1 d . . .
O12 O 0.75644(16) 0.35522(15) 1.01887(13) 0.0410(7) Uani 1 1 d . . .
O11W O 0.8855(2) 0.17723(17) 1.00936(17) 0.0636(10) Uani 1 1 d . . .
O10W O 0.4082(3) 0.6077(2) 0.86551(19) 0.0862(14) Uani 1 1 d . . .
O9W O 0.4992(4) 0.2553(4) 0.6533(3) 0.160(3) Uani 1 1 d . . .
O8W O 0.4565(4) 0.3953(3) 1.0330(3) 0.164(3) Uani 1 1 d . . .
O7W O 0.9419(5) 0.1621(4) 0.6198(3) 0.204(5) 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'
Pr Pr -0.2180 2.8214 '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
O2W Pr1 O11 85.83(10) . 4_565
O2W Pr1 O2 73.92(11) . .
O11 Pr1 O2 136.22(10) 4_565 .
O2W Pr1 O3W 142.59(11) . .
O11 Pr1 O3W 74.78(10) 4_565 .
O2 Pr1 O3W 98.37(11) . .
O2W Pr1 O1 138.18(10) . .
O11 Pr1 O1 135.98(10) 4_565 .
O2 Pr1 O1 72.72(10) . .
O3W Pr1 O1 67.41(10) . .
O2W Pr1 O5W 75.29(11) . .
O11 Pr1 O5W 137.92(12) 4_565 .
O2 Pr1 O5W 73.96(13) . .
O3W Pr1 O5W 138.88(11) . .
O1 Pr1 O5W 71.82(12) . .
O2W Pr1 O1W 130.37(11) . .
O11 Pr1 O1W 80.81(10) 4_565 .
O2 Pr1 O1W 141.21(11) . .
O3W Pr1 O1W 78.29(12) . .
O1 Pr1 O1W 70.40(10) . .
O5W Pr1 O1W 83.49(12) . .
O2W Pr1 O6W 70.81(14) . .
O11 Pr1 O6W 68.63(13) 4_565 .
O2 Pr1 O6W 68.14(13) . .
O3W Pr1 O6W 72.38(13) . .
O1 Pr1 O6W 117.50(15) . .
O5W Pr1 O6W 134.48(13) . .
O1W Pr1 O6W 141.97(11) . .
O2W Pr1 O4W 66.79(12) . .
O11 Pr1 O4W 70.04(11) 4_565 .
O2 Pr1 O4W 130.49(12) . .
O3W Pr1 O4W 131.14(12) . .
O1 Pr1 O4W 120.88(11) . .
O5W Pr1 O4W 67.98(13) . .
O1W Pr1 O4W 63.70(12) . .
O6W Pr1 O4W 121.61(16) . .
Cl4 Cd1 Cl3 118.27(13) . .
Cl4 Cd1 Cl1 108.93(8) . .
Cl3 Cd1 Cl1 107.45(7) . .
Cl4 Cd1 Cl2 105.66(9) . .
Cl3 Cd1 Cl2 108.41(6) . .
Cl1 Cd1 Cl2 107.72(5) . .
Cl6 Cd2 Cl5 111.72(10) . .
Cl6 Cd2 Cl8 109.14(10) . .
Cl5 Cd2 Cl8 104.68(10) . .
Cl6 Cd2 Cl7 103.65(10) . .
Cl5 Cd2 Cl7 107.84(8) . .
Cl8 Cd2 Cl7 119.92(12) . .
O1 C1 N1 124.8(4) . .
O1 C1 N2 125.0(4) . .
N1 C1 N2 110.1(4) . .
N3 C2 N1 112.9(3) . .
N3 C2 C37 113.0(4) . .
N1 C2 C37 113.0(4) . .
N3 C2 C3 102.9(3) . .
N1 C2 C3 101.8(3) . .
C37 C2 C3 112.2(4) . .
N2 C3 N4 112.3(3) . .
N2 C3 C40 113.1(3) . .
N4 C3 C40 112.9(4) . .
N2 C3 C2 103.0(3) . .
N4 C3 C2 102.4(3) . .
C40 C3 C2 112.2(4) . .
O7 C4 N3 125.5(4) . .
O7 C4 N4 125.2(4) . .
N3 C4 N4 109.2(4) . .
N5 C5 N2 114.3(3) . .
N7 C6 N4 114.5(3) . .
O2 C7 N6 125.9(4) . .
O2 C7 N5 124.6(4) . .
N6 C7 N5 109.4(4) . .
N5 C8 N7 112.8(4) . .
N5 C8 C41 112.3(4) . .
N7 C8 C41 113.6(4) . .
N5 C8 C9 102.5(3) . .
N7 C8 C9 102.9(3) . .
C41 C8 C9 111.7(4) . .
N6 C9 N8 111.5(3) . .
N6 C9 C44 112.6(4) . .
N8 C9 C44 114.2(3) . .
N6 C9 C8 102.6(3) . .
N8 C9 C8 102.6(3) . .
C44 C9 C8 112.3(4) . .
O8 C10 N8 125.2(4) . .
O8 C10 N7 124.9(4) . .
N8 C10 N7 109.9(4) . .
N9 C11 N6 114.2(3) . .
N11 C12 N8 115.0(3) . .
O3 C13 N10 124.8(4) . .
O3 C13 N9 126.0(4) . .
N10 C13 N9 109.2(4) . .
N9 C14 N11 112.2(3) . .
N9 C14 C45 114.0(3) . .
N11 C14 C45 112.6(3) . .
N9 C14 C15 102.7(3) . .
N11 C14 C15 102.8(3) . .
C45 C14 C15 111.5(3) . .
N10 C15 N12 112.3(3) . .
N10 C15 C48 113.3(3) . .
N12 C15 C48 112.6(3) . .
N10 C15 C14 102.4(3) . .
N12 C15 C14 102.6(3) . .
C48 C15 C14 112.6(3) . .
O9 C16 N12 126.1(4) . .
O9 C16 N11 125.0(4) . .
N12 C16 N11 108.8(3) . .
N13 C17 N10 114.1(3) . .
N15 C18 N12 115.2(3) . .
O4 C19 N13 126.7(4) . .
O4 C19 N14 125.0(4) . .
N13 C19 N14 108.3(3) . .
N15 C20 N13 112.4(3) . .
N15 C20 C49 113.6(3) . .
N13 C20 C49 112.6(3) . .
N15 C20 C21 103.1(3) . .
N13 C20 C21 102.6(3) . .
C49 C20 C21 111.6(3) . .
N14 C21 N16 112.6(3) . .
N14 C21 C52 113.0(3) . .
N16 C21 C52 113.2(3) . .
N14 C21 C20 102.5(3) . .
N16 C21 C20 102.3(3) . .
C52 C21 C20 112.2(3) . .
O10 C22 N16 125.9(4) . .
O10 C22 N15 124.4(4) . .
N16 C22 N15 109.7(3) . .
N14 C23 N17 114.7(3) . .
N16 C24 N19 114.8(3) . .
O5 C25 N17 125.8(4) . .
O5 C25 N18 125.7(4) . .
N17 C25 N18 108.5(3) . .
N17 C26 N19 113.0(3) . .
N17 C26 C53 113.4(3) . .
N19 C26 C53 111.9(3) . .
N17 C26 C27 103.1(3) . .
N19 C26 C27 102.7(3) . .
C53 C26 C27 111.9(3) . .
N20 C27 N18 112.7(3) . .
N20 C27 C56 112.4(3) . .
N18 C27 C56 113.2(3) . .
N20 C27 C26 102.9(3) . .
N18 C27 C26 102.6(3) . .
C56 C27 C26 112.1(3) . .
O11 C28 N19 125.8(4) . .
O11 C28 N20 124.9(4) . .
N19 C28 N20 109.3(3) . .
N18 C29 N21 114.2(3) . .
N23 C30 N20 113.9(3) . .
O6 C31 N22 125.3(4) . .
O6 C31 N21 124.9(4) . .
N22 C31 N21 109.7(3) . .
N23 C32 N21 112.6(3) . .
N23 C32 C57 113.5(3) . .
N21 C32 C57 112.1(3) . .
N23 C32 C33 102.8(3) . .
N21 C32 C33 102.7(3) . .
C57 C32 C33 112.4(3) . .
N24 C33 N22 112.7(3) . .
N24 C33 C60 114.3(4) . .
N22 C33 C60 112.5(3) . .
N24 C33 C32 102.4(3) . .
N22 C33 C32 102.2(3) . .
C60 C33 C32 111.6(3) . .
O12 C34 N23 125.6(4) . .
O12 C34 N24 124.1(4) . .
N23 C34 N24 110.3(3) . .
N1 C35 N22 114.4(3) . .
N3 C36 N24 114.8(3) . .
C2 C37 C38 111.7(4) . .
C39 C38 C37 113.4(4) . .
C38 C39 C40 112.8(5) . .
C39 C40 C3 109.7(4) . .
C8 C41 C42 111.9(4) . .
C43 C42 C41 113.1(4) . .
C42 C43 C44 112.3(4) . .
C9 C44 C43 111.0(4) . .
C14 C45 C46 110.7(3) . .
C45 C46 C47 113.7(4) . .
C48 C47 C46 112.5(4) . .
C15 C48 C47 112.2(4) . .
C20 C49 C50 111.0(4) . .
C49 C50 C51 112.0(4) . .
C52 C51 C50 112.7(4) . .
C21 C52 C51 111.9(4) . .
C54 C53 C26 111.1(4) . .
C53 C54 C55 112.2(4) . .
C56 C55 C54 112.4(4) . .
C27 C56 C55 112.3(4) . .
C58 C57 C32 110.6(4) . .
C57 C58 C59 113.3(4) . .
C60 C59 C58 112.6(4) . .
C33 C60 C59 111.0(4) . .
C1 N1 C35 120.8(3) . .
C1 N1 C2 111.7(3) . .
C35 N1 C2 124.5(3) . .
C1 N2 C3 112.5(3) . .
C1 N2 C5 122.7(4) . .
C3 N2 C5 124.8(4) . .
C4 N3 C36 123.2(4) . .
C4 N3 C2 112.4(4) . .
C36 N3 C2 124.4(4) . .
C4 N4 C6 121.2(4) . .
C4 N4 C3 112.1(4) . .
C6 N4 C3 124.8(4) . .
C7 N5 C5 122.2(4) . .
C7 N5 C8 112.4(3) . .
C5 N5 C8 125.4(4) . .
C7 N6 C11 121.0(3) . .
C7 N6 C9 112.2(3) . .
C11 N6 C9 125.7(3) . .
C10 N7 C6 121.5(4) . .
C10 N7 C8 111.7(3) . .
C6 N7 C8 124.6(4) . .
C10 N8 C12 122.9(3) . .
C10 N8 C9 112.0(4) . .
C12 N8 C9 124.6(3) . .
C13 N9 C11 120.6(3) . .
C13 N9 C14 113.0(3) . .
C11 N9 C14 124.6(3) . .
C13 N10 C17 120.5(4) . .
C13 N10 C15 112.6(3) . .
C17 N10 C15 125.0(3) . .
C16 N11 C12 121.5(3) . .
C16 N11 C14 112.8(3) . .
C12 N11 C14 125.5(3) . .
C16 N12 C18 121.6(3) . .
C16 N12 C15 113.0(3) . .
C18 N12 C15 125.4(3) . .
C19 N13 C17 121.2(3) . .
C19 N13 C20 113.2(3) . .
C17 N13 C20 124.7(3) . .
C19 N14 C23 121.4(3) . .
C19 N14 C21 112.7(3) . .
C23 N14 C21 125.9(3) . .
C22 N15 C18 121.4(3) . .
C22 N15 C20 111.9(3) . .
C18 N15 C20 126.1(3) . .
C22 N16 C24 121.2(3) . .
C22 N16 C21 112.2(3) . .
C24 N16 C21 124.5(3) . .
C25 N17 C26 112.9(3) . .
C25 N17 C23 121.5(3) . .
C26 N17 C23 125.3(3) . .
C25 N18 C29 120.1(3) . .
C25 N18 C27 111.6(3) . .
C29 N18 C27 124.8(3) . .
C28 N19 C24 121.5(3) . .
C28 N19 C26 111.6(3) . .
C24 N19 C26 124.3(3) . .
C28 N20 C30 123.0(3) . .
C28 N20 C27 112.3(3) . .
C30 N20 C27 124.7(3) . .
C31 N21 C29 123.1(3) . .
C31 N21 C32 112.6(3) . .
C29 N21 C32 123.7(3) . .
C31 N22 C35 122.6(3) . .
C31 N22 C33 112.8(3) . .
C35 N22 C33 124.3(3) . .
C34 N23 C30 121.4(3) . .
C34 N23 C32 112.2(3) . .
C30 N23 C32 125.0(3) . .
C34 N24 C33 112.2(3) . .
C34 N24 C36 120.5(3) . .
C33 N24 C36 125.9(3) . .
C1 O1 Pr1 161.2(3) . .
C7 O2 Pr1 162.1(3) . .
C28 O11 Pr1 150.2(3) . 4_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O2W 2.474(3) .
Pr1 O11 2.476(3) 4_565
Pr1 O2 2.477(3) .
Pr1 O3W 2.503(3) .
Pr1 O1 2.517(3) .
Pr1 O5W 2.522(4) .
Pr1 O1W 2.531(3) .
Pr1 O6W 2.542(4) .
Pr1 O4W 2.588(4) .
Cd1 Cl4 2.430(2) .
Cd1 Cl3 2.4506(19) .
Cd1 Cl1 2.4552(14) .
Cd1 Cl2 2.4635(15) .
Cd2 Cl6 2.407(2) .
Cd2 Cl5 2.4441(19) .
Cd2 Cl8 2.493(3) .
Cd2 Cl7 2.509(3) .
C1 O1 1.249(5) .
C1 N1 1.353(5) .
C1 N2 1.355(5) .
C2 N3 1.459(5) .
C2 N1 1.480(5) .
C2 C37 1.529(6) .
C2 C3 1.578(6) .
C3 N2 1.446(5) .
C3 N4 1.466(5) .
C3 C40 1.541(6) .
C4 O7 1.229(5) .
C4 N3 1.367(6) .
C4 N4 1.371(6) .
C5 N5 1.444(5) .
C5 N2 1.456(5) .
C6 N7 1.457(6) .
C6 N4 1.459(6) .
C7 O2 1.221(5) .
C7 N6 1.353(5) .
C7 N5 1.367(5) .
C8 N5 1.459(5) .
C8 N7 1.465(5) .
C8 C41 1.524(6) .
C8 C9 1.572(6) .
C9 N6 1.470(5) .
C9 N8 1.477(5) .
C9 C44 1.521(6) .
C10 O8 1.234(5) .
C10 N8 1.353(6) .
C10 N7 1.372(6) .
C11 N9 1.447(5) .
C11 N6 1.460(5) .
C12 N11 1.451(5) .
C12 N8 1.462(6) .
C13 O3 1.223(5) .
C13 N10 1.362(5) .
C13 N9 1.366(5) .
C14 N9 1.450(5) .
C14 N11 1.461(5) .
C14 C45 1.522(6) .
C14 C15 1.589(6) .
C15 N10 1.463(5) .
C15 N12 1.468(5) .
C15 C48 1.518(6) .
C16 O9 1.222(5) .
C16 N12 1.367(5) .
C16 N11 1.379(5) .
C17 N13 1.446(5) .
C17 N10 1.447(5) .
C18 N15 1.443(5) .
C18 N12 1.450(5) .
C19 O4 1.212(5) .
C19 N13 1.364(5) .
C19 N14 1.380(5) .
C20 N15 1.454(5) .
C20 N13 1.460(5) .
C20 C49 1.526(6) .
C20 C21 1.578(5) .
C21 N14 1.463(5) .
C21 N16 1.468(5) .
C21 C52 1.516(5) .
C22 O10 1.234(5) .
C22 N16 1.357(5) .
C22 N15 1.371(5) .
C23 N14 1.445(5) .
C23 N17 1.455(5) .
C24 N16 1.454(5) .
C24 N19 1.458(5) .
C25 O5 1.218(5) .
C25 N17 1.365(5) .
C25 N18 1.381(5) .
C26 N17 1.453(5) .
C26 N19 1.467(5) .
C26 C53 1.533(5) .
C26 C27 1.566(6) .
C27 N20 1.454(5) .
C27 N18 1.470(5) .
C27 C56 1.527(6) .
C28 O11 1.246(5) .
C28 N19 1.360(5) .
C28 N20 1.369(5) .
C29 N18 1.450(5) .
C29 N21 1.451(5) .
C30 N23 1.451(5) .
C30 N20 1.452(5) .
C31 O6 1.240(5) .
C31 N22 1.357(5) .
C31 N21 1.357(5) .
C32 N23 1.457(5) .
C32 N21 1.466(5) .
C32 C57 1.528(6) .
C32 C33 1.587(6) .
C33 N24 1.455(5) .
C33 N22 1.467(5) .
C33 C60 1.521(6) .
C34 O12 1.238(5) .
C34 N23 1.348(5) .
C34 N24 1.360(5) .
C35 N1 1.455(5) .
C35 N22 1.454(5) .
C36 N3 1.449(6) .
C36 N24 1.455(5) .
C37 C38 1.549(7) .
C38 C39 1.511(8) .
C39 C40 1.537(7) .
C41 C42 1.544(7) .
C42 C43 1.517(8) .
C43 C44 1.526(7) .
C45 C46 1.533(6) .
C46 C47 1.534(7) .
C47 C48 1.520(6) .
C49 C50 1.527(6) .
C50 C51 1.542(7) .
C51 C52 1.530(6) .
C53 C54 1.524(6) .
C54 C55 1.543(7) .
C55 C56 1.537(7) .
C57 C58 1.526(7) .
C58 C59 1.540(8) .
C59 C60 1.528(7) .
O11 Pr1 2.476(3) 4_566
