#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:23:43 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223496 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/35/7233570.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_7233570
loop_
_publ_author_name
'Lin, Rui-Lian'
'Zhou, Jia-Jia'
'Zhou, Fu Hou'
'Sun, Wen-Qi'
'Liu, Jing-Xin'
'Chen, Kai'
_publ_section_title
;
 The lanthanide contraction effect and organic additives impact the
 coordination structures of lanthanide ions with symmetrical
 octamethyl-substituted cucurbit[6]uril ligands
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              5641
_journal_paper_doi               10.1039/C9CE00812H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C88 H204 Cd2 Cl16 N48 O74 Pr4'
_chemical_formula_weight         4474.63
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-05-23 deposited with the CCDC.    2019-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                112.9500(10)
_cell_angle_beta                 100.9100(10)
_cell_angle_gamma                97.578(2)
_cell_formula_units_Z            1
_cell_length_a                   15.4032(16)
_cell_length_b                   17.4427(18)
_cell_length_c                   18.5949(19)
_cell_measurement_reflns_used    6082
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      2.44
_cell_volume                     4398.9(8)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24976
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.666
_exptl_absorpt_correction_T_max  0.7882
_exptl_absorpt_correction_T_min  0.7317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         16958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0855P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                11859
_reflns_number_total             16958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00812h1.cif
_cod_data_source_block           p_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7233566--7233575.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pr1 Pr 0.20474(2) 0.98272(2) 0.041728(18) 0.03091(10) Uani 1 1 d .
Pr2 Pr 0.20919(2) 1.34817(2) 0.516529(19) 0.03281(11) Uani 1 1 d .
Cd1 Cd 0.25689(3) 0.74161(3) 0.49918(3) 0.03951(13) Uani 1 1 d .
Cl1 Cl 0.09625(12) 0.69629(13) 0.42399(12) 0.0596(5) Uani 1 1 d .
Cl2 Cl 0.36857(12) 0.70559(12) 0.42132(12) 0.0525(5) Uani 1 1 d .
Cl3 Cl 0.30017(12) 0.89658(11) 0.57319(12) 0.0513(4) Uani 1 1 d .
Cl4 Cl 0.27488(12) 0.67128(11) 0.59217(11) 0.0455(4) Uani 1 1 d .
Cl5 Cl 0.17814(12) 1.26229(11) 0.34871(9) 0.0458(4) Uani 1 1 d .
Cl6 Cl 0.3719(2) 0.9063(3) -0.19072(18) 0.1363(15) Uani 1 1 d .
O1 O 0.2906(3) 1.2238(3) 0.1281(3) 0.0505(12) Uani 1 1 d .
O2 O 0.2738(3) 1.0445(3) 0.4942(3) 0.0476(12) Uani 1 1 d .
O3 O 0.3928(3) 1.2124(3) 0.4907(3) 0.0511(13) Uani 1 1 d .
O4 O 0.1974(3) 0.9262(3) 0.1447(2) 0.0363(10) Uani 1 1 d .
O5 O 0.3522(3) 1.0565(3) 0.1355(2) 0.0382(10) Uani 1 1 d .
O6 O 0.1474(3) 1.4473(3) 0.4703(2) 0.0352(10) Uani 1 1 d .
O7 O 0.0653(3) 1.2267(3) 0.1313(3) 0.0406(11) Uani 1 1 d .
O8 O 0.0843(3) 1.0750(3) 0.4889(2) 0.0402(11) Uani 1 1 d .
O9 O -0.0407(3) 0.9290(3) 0.1275(2) 0.0395(11) Uani 1 1 d .
O10 O 0.0437(3) 1.2796(3) 0.4618(2) 0.0366(10) Uani 1 1 d .
O11 O 0.3383(3) 1.4111(3) 0.4812(2) 0.0387(11) Uani 1 1 d .
O12 O -0.1272(3) 1.0807(3) 0.1036(2) 0.0336(10) Uani 1 1 d .
N1 N 0.4565(3) 1.2307(3) 0.3937(3) 0.0339(12) Uani 1 1 d .
N2 N 0.4378(4) 1.1045(4) 0.3963(3) 0.0416(13) Uani 1 1 d .
N3 N 0.3383(3) 0.9805(4) 0.3900(3) 0.0429(14) Uani 1 1 d .
N4 N 0.2948(3) 1.3548(3) 0.2273(3) 0.0312(11) Uani 1 1 d .
N5 N 0.4181(3) 1.3585(4) 0.3855(3) 0.0377(13) Uani 1 1 d .
N6 N 0.0110(3) 0.8968(3) 0.2359(3) 0.0304(11) Uani 1 1 d .
N7 N 0.0319(3) 1.4131(3) 0.3580(3) 0.0318(11) Uani 1 1 d .
N8 N 0.1375(3) 1.3675(3) 0.2159(3) 0.0340(12) Uani 1 1 d .
N9 N 0.1976(3) 0.9198(4) 0.3827(3) 0.0370(12) Uani 1 1 d .
N10 N 0.1717(3) 1.4619(3) 0.3572(3) 0.0324(11) Uani 1 1 d .
N11 N 0.4099(3) 1.2942(3) 0.2406(3) 0.0315(11) Uani 1 1 d .
N12 N 0.4135(3) 1.0404(3) 0.2500(3) 0.0352(12) Uani 1 1 d .
N13 N 0.1639(3) 0.8793(3) 0.2382(3) 0.0319(11) Uani 1 1 d .
N14 N -0.0354(3) 1.0360(3) 0.3768(3) 0.0300(11) Uani 1 1 d .
N15 N 0.3095(3) 0.9219(3) 0.2446(3) 0.0324(12) Uani 1 1 d .
N16 N 0.4478(3) 1.1680(3) 0.2504(3) 0.0318(11) Uani 1 1 d .
N17 N -0.0701(3) 1.1649(3) 0.3688(3) 0.0275(11) Uani 1 1 d .
N18 N 0.0458(3) 0.9405(3) 0.3812(3) 0.0304(11) Uani 1 1 d .
N19 N -0.1073(3) 0.9579(3) 0.2314(3) 0.0300(11) Uani 1 1 d .
N20 N -0.1138(3) 1.2072(3) 0.2150(3) 0.0283(11) Uani 1 1 d .
N21 N 0.3272(3) 1.4442(3) 0.3709(3) 0.0359(12) Uani 1 1 d .
N22 N -0.0583(3) 1.2895(3) 0.3595(3) 0.0294(11) Uani 1 1 d .
N23 N -0.0032(3) 1.3197(3) 0.2143(3) 0.0297(11) Uani 1 1 d .
N24 N -0.1465(3) 1.0860(3) 0.2255(3) 0.0261(10) Uani 1 1 d .
C1 C 0.3166(4) 0.9032(4) 0.3143(4) 0.0345(14) Uani 1 1 d .
C35 C -0.0227(4) 1.2474(4) 0.4019(3) 0.0303(13) Uani 1 1 d .
C36 C 0.3595(4) 1.4039(4) 0.4173(4) 0.0368(15) Uani 1 1 d .
C37 C -0.1474(4) 1.1505(4) 0.3034(3) 0.0260(12) Uani 1 1 d .
H37A H -0.2049 1.1392 0.3167 0.031 Uiso 1 1 calc R
C34 C 0.0664(4) 1.2981(4) 0.1832(3) 0.0320(14) Uani 1 1 d .
C33 C 0.4003(4) 1.0852(4) 0.2062(3) 0.0350(14) Uani 1 1 d .
C32 C 0.4966(4) 1.1822(4) 0.3310(3) 0.0347(14) Uani 1 1 d .
H32A H 0.5617 1.2062 0.3432 0.042 Uiso 1 1 calc R
C31 C 0.4774(4) 1.0922(4) 0.3294(3) 0.0352(14) Uani 1 1 d .
H31A H 0.5329 1.0709 0.3356 0.042 Uiso 1 1 calc R
C30 C -0.0947(4) 1.2652(4) 0.1787(4) 0.0329(14) Uani 1 1 d .
H30A H -0.1384 1.3011 0.1847 0.040 Uiso 1 1 calc R
H30B H -0.1026 1.2322 0.1212 0.040 Uiso 1 1 calc R
C29 C 0.3845(4) 0.9492(4) 0.2180(4) 0.0371(15) Uani 1 1 d .
H29A H 0.3672 0.9255 0.1593 0.045 Uiso 1 1 calc R
H29B H 0.4351 0.9264 0.2342 0.045 Uiso 1 1 calc R
C27 C 0.0190(4) 1.4084(4) 0.2762(3) 0.0339(14) Uani 1 1 d .
C26 C -0.1330(4) 1.2329(4) 0.2928(3) 0.0277(12) Uani 1 1 d .
H26A H -0.1874 1.2564 0.2934 0.033 Uiso 1 1 calc R
C25 C 0.4635(4) 1.2298(4) 0.2186(3) 0.0327(14) Uani 1 1 d .
H25A H 0.4493 1.2004 0.1600 0.039 Uiso 1 1 calc R
H25B H 0.5274 1.2581 0.2383 0.039 Uiso 1 1 calc R
C24 C -0.0469(4) 0.9279(4) 0.1927(3) 0.0283(13) Uani 1 1 d .
C23 C 0.4751(4) 1.3224(4) 0.4290(4) 0.0393(16) Uani 1 1 d .
H23A H 0.5379 1.3439 0.4329 0.047 Uiso 1 1 calc R
H23B H 0.4681 1.3424 0.4837 0.047 Uiso 1 1 calc R
C22 C 0.0352(4) 1.0209(4) 0.4213(3) 0.0303(13) Uani 1 1 d .
C28 C 0.0679(4) 0.8444(4) 0.1980(4) 0.0334(14) Uani 1 1 d .
H28A H 0.0574 0.8370 0.1424 0.040 Uiso 1 1 calc R
H28B H 0.0508 0.7884 0.1971 0.040 Uiso 1 1 calc R
C21 C 0.4367(4) 1.3721(4) 0.3160(3) 0.0293(13) Uani 1 1 d .
C20 C 0.2214(4) 0.9105(4) 0.2035(3) 0.0311(13) Uani 1 1 d .
C19 C -0.0237(4) 0.8955(4) 0.3049(3) 0.0281(13) Uani 1 1 d .
C18 C 0.3268(4) 1.2848(4) 0.1926(3) 0.0354(14) Uani 1 1 d .
C17 C -0.1757(4) 0.9952(4) 0.2007(3) 0.0271(12) Uani 1 1 d .
H17A H -0.1932 0.9665 0.1420 0.033 Uiso 1 1 calc R
H17B H -0.2291 0.9849 0.2191 0.033 Uiso 1 1 calc R
C16 C -0.0686(4) 1.1130(4) 0.4132(3) 0.0292(13) Uani 1 1 d .
H16A H -0.1295 1.0966 0.4171 0.035 Uiso 1 1 calc R
H16B H -0.0303 1.1472 0.4678 0.035 Uiso 1 1 calc R
C15 C 0.2149(4) 1.3669(4) 0.1812(4) 0.0378(15) Uani 1 1 d .
H15A H 0.1973 1.3216 0.1267 0.045 Uiso 1 1 calc R
H15B H 0.2304 1.4207 0.1774 0.045 Uiso 1 1 calc R
C14 C -0.0916(4) 0.9554(4) 0.3123(3) 0.0306(13) Uani 1 1 d .
C13 C 0.1206(4) 1.4429(4) 0.2758(4) 0.0318(13) Uani 1 1 d .
C12 C -0.1799(4) 0.9284(4) 0.3297(4) 0.0365(15) Uani 1 1 d .
H12A H -0.2154 0.9703 0.3330 0.055 Uiso 1 1 calc R
H12B H -0.1671 0.9236 0.3802 0.055 Uiso 1 1 calc R
H12C H -0.2131 0.8741 0.2870 0.055 Uiso 1 1 calc R
C11 C -0.0353(4) 1.3796(4) 0.3886(3) 0.0312(14) Uani 1 1 d .
H11A H -0.0135 1.4043 0.4472 0.037 Uiso 1 1 calc R
H11B H -0.0901 1.3985 0.3756 0.037 Uiso 1 1 calc R
C10 C 0.2705(4) 0.9878(4) 0.4292(4) 0.0353(14) Uani 1 1 d .
C9 C 0.4276(4) 1.1845(5) 0.4317(4) 0.0415(16) Uani 1 1 d .
C8 C 0.1188(4) 0.9091(4) 0.4106(4) 0.0328(14) Uani 1 1 d .
H8A H 0.0971 0.8486 0.3952 0.039 Uiso 1 1 calc R
H8B H 0.1363 0.9377 0.4693 0.039 Uiso 1 1 calc R
C7 C 0.2690(4) 1.5013(4) 0.3922(4) 0.0381(15) Uani 1 1 d .
H7A H 0.2841 1.5461 0.3751 0.046 Uiso 1 1 calc R
H7B H 0.2809 1.5279 0.4507 0.046 Uiso 1 1 calc R
C6 C 0.4257(4) 1.0414(5) 0.4283(4) 0.0441(17) Uani 1 1 d .
H6A H 0.4318 1.0706 0.4859 0.053 Uiso 1 1 calc R
H6B H 0.4736 1.0104 0.4212 0.053 Uiso 1 1 calc R
C5 C 0.3607(4) 1.4212(4) 0.2987(3) 0.0312(14) Uani 1 1 d .
C4 C -0.0653(4) 0.8042(4) 0.2892(4) 0.0417(16) Uani 1 1 d .
H4A H -0.0192 0.7719 0.2857 0.063 Uiso 1 1 calc R
H4B H -0.1123 0.7781 0.2393 0.063 Uiso 1 1 calc R
H4C H -0.0907 0.8052 0.3328 0.063 Uiso 1 1 calc R
C3 C 0.2128(4) 0.8648(4) 0.3062(4) 0.0344(14) Uani 1 1 d .
C2 C 0.1202(4) 1.4403(4) 0.4002(4) 0.0350(14) Uani 1 1 d .
O1W O 0.1300(3) 1.3437(3) 0.6199(3) 0.0553(14) Uani 1 1 d .
O2W O 0.1650(3) 1.0983(3) 0.0086(3) 0.0461(12) Uani 1 1 d .
O3W O 0.3216(3) 1.0029(4) -0.0303(3) 0.0661(16) Uani 1 1 d .
O4W O 0.2426(3) 1.5007(3) 0.6225(3) 0.0500(12) Uani 1 1 d .
O5W O 0.2192(3) 1.2049(3) 0.5076(3) 0.0546(13) Uani 1 1 d .
O10W O 0.3958(5) 1.1149(6) 0.6496(4) 0.118(3) Uani 1 1 d .
O7W O 0.0502(3) 0.9011(3) 0.0108(3) 0.0513(13) Uani 1 1 d .
O8W O 0.3395(3) 1.3697(3) 0.6305(3) 0.0600(14) Uani 1 1 d .
O9W O 0.2577(4) 0.8481(3) -0.0010(3) 0.0539(13) Uani 1 1 d .
O6W O 0.1526(4) 1.0828(3) 0.1529(3) 0.0541(13) Uani 1 1 d .
O11W O 0.1734(7) 1.0748(4) 0.3028(4) 0.115(3) Uani 1 1 d .
O12W O 0.4016(5) 1.0838(8) -0.2150(6) 0.168(4) Uani 1 1 d .
O13W O 0.3026(6) 1.6061(8) 0.7986(4) 0.177(5) Uani 1 1 d .
O14W O 0.1895(7) 1.4055(6) 0.7819(4) 0.146(4) Uani 1 1 d .
O15W O 0.4629(5) 1.2806(5) 0.6673(4) 0.108(3) Uani 1 1 d .
C44 C -0.1289(4) 1.1214(4) 0.1754(3) 0.0257(12) Uani 1 1 d .
C43 C -0.0489(5) 1.4594(5) 0.2617(4) 0.0502(18) Uani 1 1 d .
H43A H -0.1072 1.4341 0.2635 0.075 Uiso 1 1 calc R
H43B H -0.0533 1.4595 0.2095 0.075 Uiso 1 1 calc R
H43C H -0.0293 1.5171 0.3028 0.075 Uiso 1 1 calc R
C42 C 0.5327(5) 1.4189(5) 0.3339(4) 0.0488(18) Uani 1 1 d .
H42A H 0.5734 1.3846 0.3434 0.073 Uiso 1 1 calc R
H42B H 0.5455 1.4721 0.3811 0.073 Uiso 1 1 calc R
H42C H 0.5407 1.4300 0.2886 0.073 Uiso 1 1 calc R
C41 C 0.3954(5) 1.4977(5) 0.2836(4) 0.0507(18) Uani 1 1 d .
H41A H 0.3463 1.5242 0.2738 0.076 Uiso 1 1 calc R
H41B H 0.4195 1.4792 0.2372 0.076 Uiso 1 1 calc R
H41C H 0.4422 1.5383 0.3302 0.076 Uiso 1 1 calc R
C40 C 0.1923(5) 0.7703(5) 0.2876(5) 0.0532(19) Uani 1 1 d .
H40A H 0.1293 0.7514 0.2830 0.080 Uiso 1 1 calc R
H40B H 0.2290 0.7617 0.3304 0.080 Uiso 1 1 calc R
H40C H 0.2058 0.7382 0.2375 0.080 Uiso 1 1 calc R
C39 C 0.1355(5) 1.5179(5) 0.2557(4) 0.0522(19) Uani 1 1 d .
H39A H 0.1981 1.5331 0.2569 0.078 Uiso 1 1 calc R
H39B H 0.1199 1.5655 0.2947 0.078 Uiso 1 1 calc R
H39C H 0.0980 1.5033 0.2026 0.078 Uiso 1 1 calc R
C38 C 0.3802(5) 0.8486(6) 0.3196(6) 0.069(2) Uani 1 1 d .
H38A H 0.4402 0.8774 0.3250 0.103 Uiso 1 1 calc R
H38B H 0.3620 0.7958 0.2715 0.103 Uiso 1 1 calc R
H38C H 0.3799 0.8368 0.3659 0.103 Uiso 1 1 calc R
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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Pr1 O2W 99.41(15) . .
O5 Pr1 O7W 150.16(14) . .
O2W Pr1 O7W 97.46(17) . .
O5 Pr1 O12 141.48(13) . 2_575
O2W Pr1 O12 72.56(14) . 2_575
O7W Pr1 O12 67.49(14) . 2_575
O5 Pr1 O9W 89.25(16) . .
O2W Pr1 O9W 147.40(15) . .
O7W Pr1 O9W 89.65(18) . .
O12 Pr1 O9W 81.10(15) 2_575 .
O5 Pr1 O6W 82.39(16) . .
O2W Pr1 O6W 70.40(15) . .
O7W Pr1 O6W 80.33(17) . .
O12 Pr1 O6W 126.32(16) 2_575 .
O9W Pr1 O6W 142.17(16) . .
O5 Pr1 O4 79.92(14) . .
O2W Pr1 O4 140.44(14) . .
O7W Pr1 O4 71.42(15) . .
O12 Pr1 O4 130.36(14) 2_575 .
O9W Pr1 O4 71.91(15) . .
O6W Pr1 O4 70.32(15) . .
O5 Pr1 O3W 68.57(15) . .
O2W Pr1 O3W 78.94(19) . .
O7W Pr1 O3W 139.30(15) . .
O12 Pr1 O3W 72.91(15) 2_575 .
O9W Pr1 O3W 75.13(19) . .
O6W Pr1 O3W 133.27(18) . .
O4 Pr1 O3W 134.13(17) . .
O6 Pr2 O11 77.77(15) . .
O6 Pr2 O5W 154.25(15) . .
O11 Pr2 O5W 111.01(16) . .
O6 Pr2 O1W 104.71(16) . .
O11 Pr2 O1W 149.93(14) . .
O5W Pr2 O1W 80.02(17) . .
O6 Pr2 O10 77.13(14) . .
O11 Pr2 O10 141.82(13) . .
O5W Pr2 O10 82.27(16) . .
O1W Pr2 O10 65.35(14) . .
O6 Pr2 O8W 132.33(16) . .
O11 Pr2 O8W 78.17(16) . .
O5W Pr2 O8W 73.33(17) . .
O1W Pr2 O8W 78.65(17) . .
O10 Pr2 O8W 139.43(16) . .
O6 Pr2 O4W 64.63(14) . .
O11 Pr2 O4W 80.42(15) . .
O5W Pr2 O4W 139.33(16) . .
O1W Pr2 O4W 74.14(16) . .
O10 Pr2 O4W 113.34(15) . .
O8W Pr2 O4W 71.19(17) . .
O6 Pr2 Cl5 77.85(10) . .
O11 Pr2 Cl5 73.25(10) . .
O5W Pr2 Cl5 81.67(12) . .
O1W Pr2 Cl5 136.82(11) . .
O10 Pr2 Cl5 73.67(10) . .
O8W Pr2 Cl5 131.72(13) . .
O4W Pr2 Cl5 137.86(11) . .
Cl3 Cd1 Cl2 104.66(6) . .
Cl3 Cd1 Cl1 109.99(7) . .
Cl2 Cd1 Cl1 117.57(7) . .
Cl3 Cd1 Cl4 111.38(7) . .
Cl2 Cd1 Cl4 106.42(6) . .
Cl1 Cd1 Cl4 106.82(7) . .
C20 O4 Pr1 160.4(4) . .
C33 O5 Pr1 147.5(4) . .
C2 O6 Pr2 129.5(4) . .
C35 O10 Pr2 146.9(4) . .
C36 O11 Pr2 136.5(4) . .
C44 O12 Pr1 149.1(4) . 2_575
C9 N1 C23 122.7(5) . .
C9 N1 C32 111.5(5) . .
C23 N1 C32 122.3(5) . .
C9 N2 C31 111.7(6) . .
C9 N2 C6 124.8(6) . .
C31 N2 C6 122.7(6) . .
C10 N3 C6 120.4(6) . .
C10 N3 C1 113.7(5) . .
C6 N3 C1 125.6(5) . .
C18 N4 C15 119.1(5) . .
C18 N4 C5 112.8(5) . .
C15 N4 C5 125.7(5) . .
C36 N5 C23 122.3(5) . .
C36 N5 C21 112.0(5) . .
C23 N5 C21 123.3(5) . .
C24 N6 C28 120.4(5) . .
C24 N6 C19 109.0(4) . .
C28 N6 C19 125.9(5) . .
C2 N7 C11 120.6(5) . .
C2 N7 C27 112.2(5) . .
C11 N7 C27 126.3(5) . .
C34 N8 C13 113.9(5) . .
C34 N8 C15 120.7(5) . .
C13 N8 C15 124.5(5) . .
C10 N9 C8 120.8(5) . .
C10 N9 C3 112.1(5) . .
C8 N9 C3 127.0(5) . .
C2 N10 C13 113.0(5) . .
C2 N10 C7 121.5(5) . .
C13 N10 C7 125.5(5) . .
C18 N11 C25 122.1(5) . .
C18 N11 C21 113.4(5) . .
C25 N11 C21 124.5(5) . .
C33 N12 C29 124.2(5) . .
C33 N12 C31 111.8(5) . .
C29 N12 C31 122.8(5) . .
C20 N13 C28 121.5(5) . .
C20 N13 C3 112.3(5) . .
C28 N13 C3 124.3(5) . .
C22 N14 C16 119.8(5) . .
C22 N14 C14 110.0(5) . .
C16 N14 C14 124.4(5) . .
C20 N15 C29 121.5(5) . .
C20 N15 C1 113.0(5) . .
C29 N15 C1 125.5(5) . .
C33 N16 C25 125.2(5) . .
C33 N16 C32 111.4(5) . .
C25 N16 C32 122.3(5) . .
C35 N17 C16 122.6(5) . .
C35 N17 C37 110.2(5) . .
C16 N17 C37 121.9(5) . .
C22 N18 C8 122.8(5) . .
C22 N18 C19 110.6(5) . .
C8 N18 C19 126.5(5) . .
C24 N19 C17 122.8(5) . .
C24 N19 C14 112.4(5) . .
C17 N19 C14 124.6(5) . .
C44 N20 C26 111.6(5) . .
C44 N20 C30 123.9(5) . .
C26 N20 C30 123.8(5) . .
C36 N21 C7 123.3(5) . .
C36 N21 C5 111.5(5) . .
C7 N21 C5 125.2(5) . .
C35 N22 C11 123.0(5) . .
C35 N22 C26 110.3(5) . .
C11 N22 C26 125.5(5) . .
C34 N23 C30 122.0(5) . .
C34 N23 C27 112.7(5) . .
C30 N23 C27 124.3(5) . .
C44 N24 C17 124.3(4) . .
C44 N24 C37 111.3(4) . .
C17 N24 C37 123.6(4) . .
N15 C1 N3 112.3(5) . .
N15 C1 C38 113.7(6) . .
N3 C1 C38 110.3(6) . .
N15 C1 C3 102.6(4) . .
N3 C1 C3 101.1(5) . .
C38 C1 C3 115.9(6) . .
O10 C35 N17 124.9(6) . .
O10 C35 N22 124.8(6) . .
N17 C35 N22 110.4(5) . .
O11 C36 N5 125.7(6) . .
O11 C36 N21 123.9(6) . .
N5 C36 N21 110.3(5) . .
N17 C37 N24 113.9(4) . .
N17 C37 C26 103.6(4) . .
N24 C37 C26 103.5(4) . .
O7 C34 N23 125.1(6) . .
O7 C34 N8 125.4(5) . .
N23 C34 N8 109.4(5) . .
O5 C33 N12 125.6(6) . .
O5 C33 N16 124.3(6) . .
N12 C33 N16 110.1(5) . .
N1 C32 N16 113.3(5) . .
N1 C32 C31 102.6(5) . .
N16 C32 C31 103.3(5) . .
N2 C31 N12 113.8(5) . .
N2 C31 C32 103.4(5) . .
N12 C31 C32 103.1(5) . .
N20 C30 N23 113.3(5) . .
N15 C29 N12 113.3(5) . .
N7 C27 N23 112.0(5) . .
N7 C27 C43 110.2(5) . .
N23 C27 C43 113.6(5) . .
N7 C27 C13 102.1(5) . .
N23 C27 C13 102.4(4) . .
C43 C27 C13 115.8(5) . .
N22 C26 N20 114.4(5) . .
N22 C26 C37 104.7(4) . .
N20 C26 C37 103.5(4) . .
N16 C25 N11 113.3(5) . .
O9 C24 N19 125.0(5) . .
O9 C24 N6 124.1(5) . .
N19 C24 N6 110.9(5) . .
N1 C23 N5 115.1(5) . .
O8 C22 N18 125.6(5) . .
O8 C22 N14 124.0(6) . .
N18 C22 N14 110.4(5) . .
N6 C28 N13 113.5(5) . .
N11 C21 N5 113.5(5) . .
N11 C21 C42 112.4(5) . .
N5 C21 C42 112.2(5) . .
N11 C21 C5 100.7(4) . .
N5 C21 C5 101.8(4) . .
C42 C21 C5 115.4(5) . .
O4 C20 N13 124.9(5) . .
O4 C20 N15 125.6(6) . .
N13 C20 N15 109.5(5) . .
N18 C19 N6 111.6(4) . .
N18 C19 C4 112.8(5) . .
N6 C19 C4 110.9(5) . .
N18 C19 C14 103.0(4) . .
N6 C19 C14 103.2(4) . .
C4 C19 C14 114.8(5) . .
O1 C18 N4 126.9(6) . .
O1 C18 N11 124.3(6) . .
N4 C18 N11 108.7(5) . .
N24 C17 N19 113.9(4) . .
N17 C16 N14 113.8(4) . .
N4 C15 N8 114.0(5) . .
N14 C14 N19 111.7(5) . .
N14 C14 C12 112.5(5) . .
N19 C14 C12 111.8(5) . .
N14 C14 C19 101.4(5) . .
N19 C14 C19 101.1(4) . .
C12 C14 C19 117.4(5) . .
N8 C13 N10 111.8(5) . .
N8 C13 C39 111.9(5) . .
N10 C13 C39 112.5(5) . .
N8 C13 C27 101.5(5) . .
N10 C13 C27 102.0(4) . .
C39 C13 C27 116.3(5) . .
N22 C11 N7 116.1(4) . .
O2 C10 N3 125.9(6) . .
O2 C10 N9 125.2(6) . .
N3 C10 N9 108.8(6) . .
O3 C9 N2 125.0(7) . .
O3 C9 N1 124.6(7) . .
N2 C9 N1 110.3(6) . .
N18 C8 N9 115.4(5) . .
N21 C7 N10 115.0(5) . .
N2 C6 N3 113.6(5) . .
N4 C5 N21 112.4(4) . .
N4 C5 C41 111.5(5) . .
N21 C5 C41 113.2(5) . .
N4 C5 C21 102.5(5) . .
N21 C5 C21 102.5(5) . .
C41 C5 C21 114.0(5) . .
N9 C3 N13 111.8(5) . .
N9 C3 C40 114.0(5) . .
N13 C3 C40 110.9(5) . .
N9 C3 C1 103.6(5) . .
N13 C3 C1 102.0(4) . .
C40 C3 C1 113.7(5) . .
O6 C2 N10 126.1(6) . .
O6 C2 N7 123.4(6) . .
N10 C2 N7 110.4(5) . .
O12 C44 N20 125.7(5) . .
O12 C44 N24 125.1(5) . .
N20 C44 N24 109.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O5 2.415(4) .
Pr1 O2W 2.444(4) .
Pr1 O7W 2.444(4) .
Pr1 O12 2.460(4) 2_575
Pr1 O9W 2.471(5) .
Pr1 O6W 2.479(4) .
Pr1 O4 2.484(4) .
Pr1 O3W 2.505(4) .
Pr2 O6 2.434(4) .
Pr2 O11 2.465(4) .
Pr2 O5W 2.467(5) .
Pr2 O1W 2.484(4) .
Pr2 O10 2.496(4) .
Pr2 O8W 2.497(5) .
Pr2 O4W 2.528(4) .
Pr2 Cl5 2.7948(16) .
Cd1 Cl3 2.4333(18) .
Cd1 Cl2 2.4430(17) .
Cd1 Cl1 2.4525(19) .
Cd1 Cl4 2.4768(18) .
O1 C18 1.215(7) .
O2 C10 1.213(7) .
O3 C9 1.267(7) .
O4 C20 1.232(7) .
O5 C33 1.245(7) .
O6 C2 1.243(7) .
O7 C34 1.239(7) .
O8 C22 1.253(7) .
O9 C24 1.241(6) .
O10 C35 1.237(7) .
O11 C36 1.255(7) .
O12 C44 1.252(6) .
O12 Pr1 2.460(4) 2_575
N1 C9 1.347(8) .
N1 C23 1.435(8) .
N1 C32 1.448(7) .
N2 C9 1.336(9) .
N2 C31 1.443(7) .
N2 C6 1.449(8) .
N3 C10 1.374(8) .
N3 C6 1.455(8) .
N3 C1 1.462(8) .
N4 C18 1.347(8) .
N4 C15 1.450(7) .
N4 C5 1.453(7) .
N5 C36 1.348(8) .
N5 C23 1.449(8) .
N5 C21 1.473(7) .
N6 C24 1.390(7) .
N6 C28 1.428(7) .
N6 C19 1.487(6) .
N7 C2 1.351(8) .
N7 C11 1.436(7) .
N7 C27 1.463(7) .
N8 C34 1.363(8) .
N8 C13 1.447(7) .
N8 C15 1.459(7) .
N9 C10 1.377(8) .
N9 C8 1.426(7) .
N9 C3 1.455(8) .
N10 C2 1.343(7) .
N10 C13 1.453(8) .
N10 C7 1.467(8) .
N11 C18 1.364(8) .
N11 C25 1.457(8) .
N11 C21 1.460(7) .
N12 C33 1.339(8) .
N12 C29 1.435(8) .
N12 C31 1.462(7) .
N13 C20 1.363(7) .
N13 C28 1.450(7) .
N13 C3 1.474(7) .
N14 C22 1.357(7) .
N14 C16 1.459(7) .
N14 C14 1.461(7) .
N15 C20 1.372(7) .
N15 C29 1.435(7) .
N15 C1 1.445(7) .
N16 C33 1.366(8) .
N16 C25 1.432(7) .
N16 C32 1.452(7) .
N17 C35 1.358(7) .
N17 C16 1.443(7) .
N17 C37 1.447(7) .
N18 C22 1.355(8) .
N18 C8 1.425(7) .
N18 C19 1.453(7) .
N19 C24 1.321(7) .
N19 C17 1.451(7) .
N19 C14 1.495(7) .
N20 C44 1.349(7) .
N20 C26 1.440(7) .
N20 C30 1.447(7) .
N21 C36 1.374(8) .
N21 C7 1.419(8) .
N21 C5 1.458(7) .
N22 C35 1.362(8) .
N22 C11 1.416(7) .
N22 C26 1.429(7) .
N23 C34 1.341(7) .
N23 C30 1.460(7) .
N23 C27 1.469(7) .
N24 C44 1.350(7) .
N24 C17 1.444(7) .
N24 C37 1.451(6) .
C1 C38 1.470(9) .
C1 C3 1.605(8) .
C37 C26 1.519(8) .
C32 C31 1.547(9) .
C27 C43 1.512(9) .
C27 C13 1.604(8) .
C21 C42 1.500(8) .
C21 C5 1.595(8) .
C19 C4 1.526(8) .
C19 C14 1.562(8) .
C14 C12 1.514(8) .
C13 C39 1.495(9) .
C5 C41 1.519(9) .
C3 C40 1.521(9) .
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 0.023 0.487 0.000 1114 254 ' '
