#------------------------------------------------------------------------------
#$Date: 2019-11-07 20:23:43 +0100 (jue 07 de nov de 2019) $
#$Revision: 223496 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/35/7233574.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_7233574
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 H220 Cd2 Cl16 Eu4 N48 O82'
_chemical_formula_weight         4662.96
_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                112.4020(10)
_cell_angle_beta                 100.5680(10)
_cell_angle_gamma                98.2190(10)
_cell_formula_units_Z            1
_cell_length_a                   15.3462(15)
_cell_length_b                   17.3743(17)
_cell_length_c                   18.4992(18)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.26
_cell_volume                     4358.2(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      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35463
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_T_max  0.6777
_exptl_absorpt_correction_T_min  0.5840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         2.464
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         16927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1266P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                14537
_reflns_number_total             16927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00812h1.cif
_cod_data_source_block           p_CCDC7
_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               7233574
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
Eu1 Eu 0.702630(15) 0.480819(15) 0.039695(13) 0.01720(9) Uani 1 1 d .
Eu2 Eu 0.294051(15) 0.153103(15) -0.513183(14) 0.01956(9) Uani 1 1 d .
Cd1 Cd 0.75816(2) 0.24221(2) 0.50064(2) 0.02318(11) Uani 1 1 d .
Cl4 Cl 0.86981(9) 0.20597(8) 0.42066(9) 0.0309(3) Uani 1 1 d .
Cl3 Cl 0.77577(8) 0.16857(8) 0.59189(8) 0.0272(3) Uani 1 1 d .
Cl2 Cl 0.80236(8) 0.39741(8) 0.57306(8) 0.0301(3) Uani 1 1 d .
Cl1 Cl 0.59636(8) 0.19609(9) 0.42633(9) 0.0353(3) Uani 1 1 d .
Cl6 Cl 0.32545(12) 0.23602(11) -0.34806(11) 0.0483(4) Uani 1 1 d .
Cl5 Cl 0.87331(11) 0.41063(15) -0.19330(10) 0.0623(6) Uani 1 1 d .
O12 O 0.5432(2) 0.5692(2) -0.1268(2) 0.0239(7) Uani 1 1 d .
O11 O 0.1643(2) 0.0929(2) -0.4783(2) 0.0236(7) Uani 1 1 d .
O10 O 0.4362(2) 0.2711(2) -0.1300(2) 0.0255(8) Uani 1 1 d .
O9 O 0.6307(2) 0.4181(2) -0.10297(18) 0.0204(7) Uani 1 1 d .
O8 O 0.1064(2) 0.2940(2) -0.4878(2) 0.0292(8) Uani 1 1 d .
O7 O 0.4546(2) 0.2208(2) -0.45960(19) 0.0216(7) Uani 1 1 d .
O6 O 0.2260(2) 0.4585(2) -0.4908(2) 0.0296(8) Uani 1 1 d .
O5 O 0.3529(2) 0.0544(2) -0.4690(2) 0.0210(7) Uani 1 1 d .
O4 O 0.4146(2) 0.4271(2) -0.4859(2) 0.0260(8) Uani 1 1 d .
O3 O 0.1540(2) 0.4415(2) -0.1327(2) 0.0256(7) Uani 1 1 d .
O2 O 0.2083(2) 0.2727(2) -0.1237(2) 0.0298(8) Uani 1 1 d .
O1 O 0.3065(2) 0.5721(2) -0.1424(2) 0.0224(7) Uani 1 1 d .
O1W O 0.1664(3) 0.1364(3) -0.6216(3) 0.0409(10) Uani 1 1 d .
O2W O 0.2823(3) 0.2948(3) -0.4992(3) 0.0381(9) Uani 1 1 d .
O3W O 0.3714(2) 0.1607(2) -0.6133(2) 0.0290(8) Uani 1 1 d .
O4W O 0.2581(3) 0.0052(2) -0.6177(2) 0.0326(8) Uani 1 1 d .
O5W O 0.5505(2) 0.4041(3) 0.0108(2) 0.0320(9) Uani 1 1 d .
O6W O 0.6715(3) 0.5945(2) 0.0062(2) 0.0297(8) Uani 1 1 d .
O7W O 0.7521(3) 0.3502(2) 0.0020(2) 0.0330(8) Uani 1 1 d .
O8W O 0.6497(3) 0.5797(3) 0.1456(2) 0.0371(9) Uani 1 1 d .
O10W O 0.8206(3) 0.4976(3) -0.0290(2) 0.0375(10) Uani 1 1 d .
O12W O 0.1057(8) 0.0296(9) -0.7814(7) 0.174(5) Uani 1 1 d .
O13W O 0.0392(4) 0.2246(4) -0.6638(3) 0.0565(13) Uani 1 1 d .
O14W O 0.4567(4) 0.0985(4) 0.1393(3) 0.0664(16) Uani 1 1 d .
O15W O 0.7246(4) 0.2225(3) 0.0751(3) 0.0541(13) Uani 1 1 d .
O16W O 0.9057(4) 0.5824(5) -0.2266(4) 0.085(2) Uani 1 1 d .
O17W O 0.7299(8) 1.0179(7) 0.0787(5) 0.175(6) Uani 1 1 d .
O18W O 0.6794(6) 0.5764(5) 0.3008(4) 0.094(2) Uani 1 1 d .
O19W O 0.8479(7) 0.2938(6) -0.1060(6) 0.124(3) Uani 1 1 d .
O20W O 0.1037(3) 0.3885(4) -0.6375(3) 0.0641(15) Uani 1 1 d .
O21W O 0.3085(5) 0.0981(5) -0.7782(4) 0.086(2) Uani 1 1 d .
O11W O 0.0697(9) 0.3231(7) 0.0150(7) 0.165(5) Uani 1 1 d .
O9W O 0.8257(6) 0.8088(8) -0.1747(8) 0.159(5) Uani 1 1 d .
C10 C 0.5224(3) 0.2535(3) -0.4004(3) 0.0168(9) Uani 1 1 d .
C42 C 0.5965(3) 0.2321(3) -0.1778(3) 0.0201(9) Uani 1 1 d .
H42A H 0.6398 0.1960 -0.1838 0.024 Uiso 1 1 calc R
H42B H 0.6039 0.2644 -0.1204 0.024 Uiso 1 1 calc R
C44 C 0.1039(3) 0.4134(3) -0.2025(3) 0.0187(9) Uani 1 1 d .
C43 C 0.6364(3) 0.2654(3) -0.2919(3) 0.0156(9) Uani 1 1 d .
H43A H 0.6906 0.2417 -0.2933 0.019 Uiso 1 1 calc R
C41 C 0.4349(3) 0.2001(3) -0.1810(3) 0.0207(10) Uani 1 1 d .
C40 C 0.1203(3) 0.5519(3) -0.2119(3) 0.0189(9) Uani 1 1 d .
H40A H 0.1388 0.5739 -0.1533 0.023 Uiso 1 1 calc R
H40B H 0.0702 0.5762 -0.2260 0.023 Uiso 1 1 calc R
C39 C 0.1439(3) 0.0991(3) -0.4143(3) 0.0212(10) Uani 1 1 d .
C38 C 0.4352(3) 0.6554(3) -0.1963(3) 0.0203(9) Uani 1 1 d .
H38A H 0.4456 0.6631 -0.1404 0.024 Uiso 1 1 calc R
H38B H 0.4529 0.7114 -0.1960 0.024 Uiso 1 1 calc R
C37 C 0.4824(3) 0.0899(3) -0.2751(3) 0.0205(9) Uani 1 1 d .
N1 N 0.2063(3) 0.1441(3) -0.2257(2) 0.0210(8) Uani 1 1 d .
N2 N 0.3278(3) 0.0369(3) -0.3567(2) 0.0211(8) Uani 1 1 d .
N3 N 0.0892(3) 0.2037(3) -0.2372(2) 0.0203(8) Uani 1 1 d .
N4 N 0.4694(3) 0.0858(2) -0.3578(2) 0.0185(8) Uani 1 1 d .
N5 N 0.0886(3) 0.4607(3) -0.2452(2) 0.0223(8) Uani 1 1 d .
N6 N 0.3043(3) 0.5843(3) -0.3793(2) 0.0228(9) Uani 1 1 d .
N7 N 0.5366(3) 0.4644(3) -0.3756(2) 0.0187(8) Uani 1 1 d .
N8 N 0.0856(3) 0.1444(3) -0.3826(2) 0.0219(8) Uani 1 1 d .
N9 N 0.3636(3) 0.1307(3) -0.2140(2) 0.0196(8) Uani 1 1 d .
N10 N 0.6122(2) 0.5429(3) -0.2314(2) 0.0169(8) Uani 1 1 d .
N11 N 0.4935(3) 0.6025(3) -0.2341(2) 0.0191(8) Uani 1 1 d .
N12 N 0.1955(3) 0.5798(3) -0.2395(2) 0.0210(8) Uani 1 1 d .
N13 N 0.5717(2) 0.3354(2) -0.3678(2) 0.0177(8) Uani 1 1 d .
N14 N 0.1632(3) 0.5247(3) -0.3864(3) 0.0269(9) Uani 1 1 d .
N15 N 0.1722(3) 0.0561(3) -0.3694(2) 0.0212(8) Uani 1 1 d .
N16 N 0.0448(3) 0.2709(3) -0.3903(2) 0.0224(8) Uani 1 1 d .
N17 N 0.6494(3) 0.4141(2) -0.2254(2) 0.0170(8) Uani 1 1 d .
N18 N 0.5047(3) 0.1781(2) -0.2139(2) 0.0196(8) Uani 1 1 d .
N19 N 0.0551(2) 0.3312(2) -0.2473(2) 0.0179(8) Uani 1 1 d .
N20 N 0.5606(3) 0.2106(2) -0.3586(2) 0.0191(8) Uani 1 1 d .
N21 N 0.4571(3) 0.5607(3) -0.3796(2) 0.0196(8) Uani 1 1 d .
N22 N 0.6177(3) 0.2916(2) -0.2136(2) 0.0181(8) Uani 1 1 d .
N23 N 0.3399(3) 0.6218(3) -0.2348(2) 0.0197(8) Uani 1 1 d .
N24 N 0.0625(3) 0.4004(3) -0.3910(3) 0.0255(9) Uani 1 1 d .
C36 C 0.2829(3) 0.5897(3) -0.2012(3) 0.0178(9) Uani 1 1 d .
C35 C 0.6793(3) 0.5044(3) -0.2006(3) 0.0169(9) Uani 1 1 d .
H35A H 0.7336 0.5150 -0.2185 0.020 Uiso 1 1 calc R
H35B H 0.6961 0.5325 -0.1419 0.020 Uiso 1 1 calc R
C34 C 0.0053(3) 0.3182(3) -0.3269(3) 0.0203(9) Uani 1 1 d .
H34A H -0.0599 0.2935 -0.3384 0.024 Uiso 1 1 calc R
C33 C 0.4638(3) 0.4786(3) -0.4207(3) 0.0205(10) Uani 1 1 d .
C32 C 0.0395(3) 0.2688(3) -0.2136(3) 0.0211(10) Uani 1 1 d .
H32A H 0.0565 0.2984 -0.1550 0.025 Uiso 1 1 calc R
H32B H -0.0251 0.2418 -0.2308 0.025 Uiso 1 1 calc R
C31 C 0.6313(3) 0.3776(3) -0.1736(3) 0.0165(9) Uani 1 1 d .
C30 C 0.6510(3) 0.3506(3) -0.3026(3) 0.0166(9) Uani 1 1 d .
H30A H 0.7084 0.3629 -0.3164 0.020 Uiso 1 1 calc R
C29 C 0.5489(3) 0.5711(3) -0.1911(3) 0.0182(9) Uani 1 1 d .
C28 C 0.0241(3) 0.4104(3) -0.3241(3) 0.0201(9) Uani 1 1 d .
H28A H -0.0317 0.4314 -0.3291 0.024 Uiso 1 1 calc R
C27 C -0.0339(3) 0.0796(4) -0.3351(3) 0.0288(11) Uani 1 1 d .
H27A H -0.0737 0.1150 -0.3435 0.043 Uiso 1 1 calc R
H27B H -0.0445 0.0650 -0.2919 0.043 Uiso 1 1 calc R
H27C H -0.0457 0.0283 -0.3838 0.043 Uiso 1 1 calc R
C26 C 0.0751(3) 0.3193(3) -0.4299(3) 0.0230(10) Uani 1 1 d .
C25 C 0.5946(3) 0.5449(3) -0.3107(3) 0.0167(9) Uani 1 1 d .
C24 C 0.3809(3) 0.0560(3) -0.2739(3) 0.0209(10) Uani 1 1 d .
C23 C 0.1389(3) 0.0779(3) -0.2975(3) 0.0206(9) Uani 1 1 d .
C22 C 0.0278(3) 0.1792(3) -0.4273(3) 0.0228(10) Uani 1 1 d .
H22A H 0.0368 0.1611 -0.4813 0.027 Uiso 1 1 calc R
H22B H -0.0354 0.1554 -0.4326 0.027 Uiso 1 1 calc R
C21 C 0.5689(3) 0.3882(3) -0.4126(3) 0.0188(9) Uani 1 1 d .
H21A H 0.6297 0.4050 -0.4177 0.023 Uiso 1 1 calc R
H21B H 0.5295 0.3542 -0.4667 0.023 Uiso 1 1 calc R
C20 C 0.2856(3) 0.1301(3) -0.1798(3) 0.0244(10) Uani 1 1 d .
H20A H 0.3032 0.1744 -0.1249 0.029 Uiso 1 1 calc R
H20B H 0.2688 0.0755 -0.1772 0.029 Uiso 1 1 calc R
C19 C 0.2326(3) -0.0017(3) -0.3919(3) 0.0221(10) Uani 1 1 d .
H19A H 0.2167 -0.0481 -0.3762 0.026 Uiso 1 1 calc R
H19B H 0.2216 -0.0265 -0.4503 0.026 Uiso 1 1 calc R
C18 C 0.5393(3) 0.1186(3) -0.3879(3) 0.0215(10) Uani 1 1 d .
H18A H 0.5198 0.0934 -0.4466 0.026 Uiso 1 1 calc R
H18B H 0.5943 0.1009 -0.3724 0.026 Uiso 1 1 calc R
C17 C 0.5693(3) 0.6966(3) -0.2898(3) 0.0253(10) Uani 1 1 d .
H17A H 0.5238 0.7296 -0.2851 0.038 Uiso 1 1 calc R
H17B H 0.5930 0.6947 -0.3348 0.038 Uiso 1 1 calc R
H17C H 0.6179 0.7226 -0.2410 0.038 Uiso 1 1 calc R
C16 C 0.5262(3) 0.6051(3) -0.3034(3) 0.0185(9) Uani 1 1 d .
C15 C 0.1720(3) 0.2127(3) -0.1897(3) 0.0205(9) Uani 1 1 d .
C14 C 0.6815(3) 0.5734(3) -0.3310(3) 0.0207(9) Uani 1 1 d .
H14A H 0.7181 0.5324 -0.3348 0.031 Uiso 1 1 calc R
H14B H 0.7149 0.6283 -0.2893 0.031 Uiso 1 1 calc R
H14C H 0.6663 0.5777 -0.3818 0.031 Uiso 1 1 calc R
C13 C 0.1029(4) -0.0013(3) -0.2846(3) 0.0279(11) Uani 1 1 d .
H13A H 0.1519 -0.0279 -0.2753 0.042 Uiso 1 1 calc R
H13B H 0.0563 -0.0411 -0.3318 0.042 Uiso 1 1 calc R
H13C H 0.0779 0.0153 -0.2385 0.042 Uiso 1 1 calc R
C12 C 0.1889(3) 0.6016(3) -0.3095(3) 0.0213(10) Uani 1 1 d .
C11 C 0.2914(3) 0.6384(3) -0.3020(3) 0.0223(10) Uani 1 1 d .
C9 C 0.2305(3) 0.5162(3) -0.4248(3) 0.0244(10) Uani 1 1 d .
C8 C 0.0650(3) 0.1281(3) -0.3130(3) 0.0196(9) Uani 1 1 d .
C7 C 0.1239(4) 0.6596(4) -0.3089(4) 0.0340(13) Uani 1 1 d .
H7A H 0.0639 0.6302 -0.3134 0.051 Uiso 1 1 calc R
H7B H 0.1227 0.6749 -0.3537 0.051 Uiso 1 1 calc R
H7C H 0.1441 0.7105 -0.2591 0.051 Uiso 1 1 calc R
C6 C 0.5489(4) 0.0384(4) -0.2602(4) 0.0307(12) Uani 1 1 d .
H6A H 0.6077 0.0630 -0.2628 0.046 Uiso 1 1 calc R
H6B H 0.5281 -0.0195 -0.3007 0.046 Uiso 1 1 calc R
H6C H 0.5532 0.0389 -0.2076 0.046 Uiso 1 1 calc R
C5 C 0.3808(3) 0.0599(3) -0.3994(3) 0.0194(9) Uani 1 1 d .
C4 C 0.3834(3) 0.5939(3) -0.4090(3) 0.0215(10) Uani 1 1 d .
H4A H 0.4064 0.6543 -0.3943 0.026 Uiso 1 1 calc R
H4B H 0.3650 0.5651 -0.4677 0.026 Uiso 1 1 calc R
C3 C 0.3640(4) -0.0223(3) -0.2565(4) 0.0306(12) Uani 1 1 d .
H3A H 0.3013 -0.0367 -0.2563 0.046 Uiso 1 1 calc R
H3B H 0.4025 -0.0105 -0.2045 0.046 Uiso 1 1 calc R
H3C H 0.3775 -0.0694 -0.2975 0.046 Uiso 1 1 calc R
C2 C 0.0760(3) 0.4650(3) -0.4225(3) 0.0254(11) Uani 1 1 d .
H2A H 0.0687 0.4364 -0.4804 0.030 Uiso 1 1 calc R
H2B H 0.0288 0.4967 -0.4143 0.030 Uiso 1 1 calc R
C1 C 0.3144(4) 0.7326(3) -0.2836(4) 0.0298(12) Uani 1 1 d .
H1A H 0.3779 0.7504 -0.2800 0.045 Uiso 1 1 calc R
H1B H 0.3020 0.7650 -0.2332 0.045 Uiso 1 1 calc R
H1C H 0.2781 0.7421 -0.3262 0.045 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'
Eu Eu -0.1578 3.6682 '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
O6W Eu1 O3 95.67(12) . 2_665
O6W Eu1 O5W 98.61(14) . .
O3 Eu1 O5W 150.39(12) 2_665 .
O6W Eu1 O7W 147.56(13) . .
O3 Eu1 O7W 91.40(13) 2_665 .
O5W Eu1 O7W 90.29(14) . .
O6W Eu1 O9 73.45(12) . .
O3 Eu1 O9 140.63(11) 2_665 .
O5W Eu1 O9 68.72(11) . .
O7W Eu1 O9 81.06(12) . .
O6W Eu1 O1 140.81(13) . 2_665
O3 Eu1 O1 80.59(11) 2_665 2_665
O5W Eu1 O1 71.95(12) . 2_665
O7W Eu1 O1 71.58(12) . 2_665
O9 Eu1 O1 131.36(11) . 2_665
O6W Eu1 O8W 70.40(13) . .
O3 Eu1 O8W 81.47(14) 2_665 .
O5W Eu1 O8W 79.14(14) . .
O7W Eu1 O8W 142.04(13) . .
O9 Eu1 O8W 126.47(13) . .
O1 Eu1 O8W 70.47(12) 2_665 .
O6W Eu1 O10W 78.75(15) . .
O3 Eu1 O10W 68.14(12) 2_665 .
O5W Eu1 O10W 140.21(13) . .
O7W Eu1 O10W 74.65(15) . .
O9 Eu1 O10W 72.61(12) . .
O1 Eu1 O10W 132.77(13) 2_665 .
O8W Eu1 O10W 133.88(14) . .
O5 Eu2 O3W 105.31(12) . .
O5 Eu2 O2W 153.76(13) . .
O3W Eu2 O2W 81.86(14) . .
O5 Eu2 O7 77.76(11) . .
O3W Eu2 O7 65.62(11) . .
O2W Eu2 O7 82.68(13) . .
O5 Eu2 O11 78.92(11) . .
O3W Eu2 O11 150.34(12) . .
O2W Eu2 O11 107.54(13) . .
O7 Eu2 O11 142.17(11) . .
O5 Eu2 O1W 133.06(13) . .
O3W Eu2 O1W 79.13(14) . .
O2W Eu2 O1W 72.75(15) . .
O7 Eu2 O1W 139.46(13) . .
O11 Eu2 O1W 77.17(13) . .
O5 Eu2 O4W 65.10(12) . .
O3W Eu2 O4W 74.85(13) . .
O2W Eu2 O4W 140.30(14) . .
O7 Eu2 O4W 114.77(12) . .
O11 Eu2 O4W 80.90(12) . .
O1W Eu2 O4W 71.60(14) . .
O5 Eu2 Cl6 77.99(9) . .
O3W Eu2 Cl6 136.32(9) . .
O2W Eu2 Cl6 79.67(11) . .
O7 Eu2 Cl6 72.98(9) . .
O11 Eu2 Cl6 73.31(9) . .
O1W Eu2 Cl6 130.73(12) . .
O4W Eu2 Cl6 138.30(10) . .
Cl2 Cd1 Cl1 110.05(5) . .
Cl2 Cd1 Cl4 104.64(5) . .
Cl1 Cd1 Cl4 117.25(5) . .
Cl2 Cd1 Cl3 112.89(5) . .
Cl1 Cd1 Cl3 106.29(5) . .
Cl4 Cd1 Cl3 105.85(4) . .
C39 O11 Eu2 136.0(3) . .
C31 O9 Eu1 151.3(3) . .
C10 O7 Eu2 148.4(3) . .
C5 O5 Eu2 130.0(3) . .
C44 O3 Eu1 148.9(3) . 2_665
C36 O1 Eu1 160.7(3) . 2_665
O7 C10 N13 126.1(4) . .
O7 C10 N20 124.8(4) . .
N13 C10 N20 109.1(4) . .
N18 C42 N22 113.5(4) . .
O3 C44 N5 124.9(4) . .
O3 C44 N19 125.5(4) . .
N5 C44 N19 109.6(4) . .
N20 C43 N22 114.9(4) . .
N20 C43 C30 103.4(3) . .
N22 C43 C30 102.4(3) . .
O10 C41 N9 125.8(4) . .
O10 C41 N18 125.6(4) . .
N9 C41 N18 108.6(4) . .
N5 C40 N12 113.7(4) . .
O11 C39 N8 124.8(5) . .
O11 C39 N15 125.2(5) . .
N8 C39 N15 109.9(4) . .
N23 C38 N11 114.7(4) . .
N18 C37 N4 111.8(4) . .
N18 C37 C6 114.0(4) . .
N4 C37 C6 110.9(4) . .
N18 C37 C24 101.8(4) . .
N4 C37 C24 102.1(4) . .
C6 C37 C24 115.3(4) . .
C15 N1 C20 119.7(4) . .
C15 N1 C23 111.5(4) . .
C20 N1 C23 125.3(4) . .
C5 N2 C19 121.0(4) . .
C5 N2 C24 111.8(4) . .
C19 N2 C24 127.2(4) . .
C15 N3 C32 120.4(4) . .
C15 N3 C8 112.5(4) . .
C32 N3 C8 126.8(4) . .
C5 N4 C18 121.8(4) . .
C5 N4 C37 112.4(4) . .
C18 N4 C37 125.0(4) . .
C44 N5 C40 123.8(4) . .
C44 N5 C28 112.1(4) . .
C40 N5 C28 123.4(4) . .
C9 N6 C4 120.3(4) . .
C9 N6 C11 112.4(4) . .
C4 N6 C11 127.3(4) . .
C33 N7 C21 118.7(4) . .
C33 N7 C25 111.6(4) . .
C21 N7 C25 124.0(4) . .
C39 N8 C22 122.1(4) . .
C39 N8 C8 111.5(4) . .
C22 N8 C8 123.2(4) . .
C41 N9 C24 113.8(4) . .
C41 N9 C20 120.8(4) . .
C24 N9 C20 124.5(4) . .
C29 N10 C35 121.1(4) . .
C29 N10 C25 112.2(3) . .
C35 N10 C25 126.0(4) . .
C29 N11 C38 120.3(4) . .
C29 N11 C16 111.5(4) . .
C38 N11 C16 124.1(4) . .
C36 N12 C40 121.9(4) . .
C36 N12 C12 111.9(4) . .
C40 N12 C12 126.2(4) . .
C10 N13 C21 122.0(4) . .
C10 N13 C30 111.7(4) . .
C21 N13 C30 121.7(4) . .
C9 N14 C2 120.9(5) . .
C9 N14 C12 112.7(4) . .
C2 N14 C12 126.3(4) . .
C39 N15 C23 112.4(4) . .
C39 N15 C19 122.1(4) . .
C23 N15 C19 125.5(4) . .
C26 N16 C22 120.8(4) . .
C26 N16 C34 112.2(4) . .
C22 N16 C34 123.8(4) . .
C31 N17 C35 123.8(4) . .
C31 N17 C30 111.7(4) . .
C35 N17 C30 123.6(4) . .
C41 N18 C42 121.1(4) . .
C41 N18 C37 113.4(4) . .
C42 N18 C37 124.2(4) . .
C44 N19 C34 112.2(4) . .
C44 N19 C32 123.5(4) . .
C34 N19 C32 123.1(4) . .
C10 N20 C43 112.2(4) . .
C10 N20 C18 123.7(4) . .
C43 N20 C18 123.0(4) . .
C33 N21 C16 112.2(4) . .
C33 N21 C4 121.6(4) . .
C16 N21 C4 126.0(4) . .
C31 N22 C43 113.2(4) . .
C31 N22 C42 123.6(4) . .
C43 N22 C42 122.9(4) . .
C36 N23 C38 122.0(4) . .
C36 N23 C11 112.5(4) . .
C38 N23 C11 123.8(4) . .
C26 N24 C28 113.4(4) . .
C26 N24 C2 122.2(4) . .
C28 N24 C2 123.9(4) . .
O1 C36 N23 125.2(4) . .
O1 C36 N12 124.3(4) . .
N23 C36 N12 110.4(4) . .
N17 C35 N10 114.5(4) . .
N16 C34 N19 113.1(4) . .
N16 C34 C28 103.2(4) . .
N19 C34 C28 103.1(4) . .
O4 C33 N21 126.0(4) . .
O4 C33 N7 125.9(5) . .
N21 C33 N7 108.1(4) . .
N3 C32 N19 113.6(4) . .
O9 C31 N22 127.1(4) . .
O9 C31 N17 124.6(4) . .
N22 C31 N17 108.3(4) . .
N17 C30 N13 113.3(4) . .
N17 C30 C43 103.8(3) . .
N13 C30 C43 102.9(3) . .
O12 C29 N10 125.5(4) . .
O12 C29 N11 125.6(4) . .
N10 C29 N11 108.9(4) . .
N24 C28 N5 114.0(4) . .
N24 C28 C34 103.4(4) . .
N5 C28 C34 102.7(4) . .
O8 C26 N24 126.8(5) . .
O8 C26 N16 125.9(5) . .
N24 C26 N16 107.3(4) . .
N10 C25 N7 113.1(4) . .
N10 C25 C14 112.5(4) . .
N7 C25 C14 112.1(4) . .
N10 C25 C16 102.0(3) . .
N7 C25 C16 100.6(3) . .
C14 C25 C16 115.7(4) . .
N9 C24 N2 111.4(4) . .
N9 C24 C3 113.2(4) . .
N2 C24 C3 110.4(4) . .
N9 C24 C37 102.4(4) . .
N2 C24 C37 102.5(4) . .
C3 C24 C37 116.3(4) . .
N15 C23 N1 112.1(4) . .
N15 C23 C13 112.0(4) . .
N1 C23 C13 112.7(4) . .
N15 C23 C8 102.7(4) . .
N1 C23 C8 101.9(4) . .
C13 C23 C8 114.7(4) . .
N16 C22 N8 113.9(4) . .
N7 C21 N13 114.0(4) . .
N9 C20 N1 113.6(4) . .
N2 C19 N15 115.2(4) . .
N4 C18 N20 113.7(4) . .
N21 C16 N11 112.9(4) . .
N21 C16 C17 111.7(4) . .
N11 C16 C17 112.6(4) . .
N21 C16 C25 103.1(4) . .
N11 C16 C25 101.6(3) . .
C17 C16 C25 114.3(4) . .
O2 C15 N3 124.7(5) . .
O2 C15 N1 125.9(4) . .
N3 C15 N1 109.4(4) . .
N14 C12 N12 111.9(4) . .
N14 C12 C7 111.3(4) . .
N12 C12 C7 110.9(4) . .
N14 C12 C11 102.5(4) . .
N12 C12 C11 102.5(3) . .
C7 C12 C11 117.3(4) . .
N6 C11 N23 112.3(4) . .
N6 C11 C1 113.1(4) . .
N23 C11 C1 111.3(4) . .
N6 C11 C12 103.0(4) . .
N23 C11 C12 102.2(3) . .
C1 C11 C12 114.3(4) . .
O6 C9 N14 125.8(5) . .
O6 C9 N6 125.4(5) . .
N14 C9 N6 108.8(4) . .
N3 C8 N8 114.3(4) . .
N3 C8 C27 112.4(4) . .
N8 C8 C27 110.4(4) . .
N3 C8 C23 102.1(4) . .
N8 C8 C23 101.5(4) . .
C27 C8 C23 115.5(4) . .
O5 C5 N4 124.1(4) . .
O5 C5 N2 125.0(4) . .
N4 C5 N2 110.8(4) . .
N6 C4 N21 115.2(4) . .
N14 C2 N24 114.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O6W 2.369(3) .
Eu1 O3 2.369(3) 2_665
Eu1 O5W 2.371(4) .
Eu1 O7W 2.387(4) .
Eu1 O9 2.401(3) .
Eu1 O1 2.421(3) 2_665
Eu1 O8W 2.422(4) .
Eu1 O10W 2.441(4) .
Eu2 O5 2.380(3) .
Eu2 O3W 2.409(3) .
Eu2 O2W 2.412(4) .
Eu2 O7 2.413(3) .
Eu2 O11 2.422(3) .
Eu2 O1W 2.429(4) .
Eu2 O4W 2.462(4) .
Eu2 Cl6 2.7469(18) .
Cd1 Cl2 2.4323(13) .
Cd1 Cl1 2.4569(13) .
Cd1 Cl4 2.4596(13) .
Cd1 Cl3 2.4772(13) .
O12 C29 1.222(6) .
O11 C39 1.249(6) .
O10 C41 1.230(6) .
O9 C31 1.229(6) .
O8 C26 1.208(6) .
O7 C10 1.243(5) .
O6 C9 1.231(6) .
O5 C5 1.243(6) .
O4 C33 1.214(6) .
O3 C44 1.243(6) .
O3 Eu1 2.369(3) 2_665
O2 C15 1.226(6) .
O1 C36 1.246(5) .
O1 Eu1 2.421(3) 2_665
C10 N13 1.354(6) .
C10 N20 1.376(6) .
C42 N18 1.453(6) .
C42 N22 1.453(6) .
C44 N5 1.354(6) .
C44 N19 1.361(6) .
C43 N20 1.429(6) .
C43 N22 1.441(6) .
C43 C30 1.557(6) .
C41 N9 1.356(6) .
C41 N18 1.357(6) .
C40 N5 1.433(6) .
C40 N12 1.440(6) .
C39 N8 1.343(6) .
C39 N15 1.367(6) .
C38 N23 1.430(6) .
C38 N11 1.453(6) .
C37 N18 1.460(6) .
C37 N4 1.479(6) .
C37 C6 1.504(7) .
C37 C24 1.592(6) .
N1 C15 1.357(6) .
N1 C20 1.458(6) .
N1 C23 1.466(6) .
N2 C5 1.353(6) .
N2 C19 1.430(6) .
N2 C24 1.483(6) .
N3 C15 1.356(6) .
N3 C32 1.429(6) .
N3 C8 1.447(6) .
N4 C5 1.349(6) .
N4 C18 1.441(6) .
N5 C28 1.458(6) .
N6 C9 1.378(6) .
N6 C4 1.435(6) .
N6 C11 1.450(7) .
N7 C33 1.377(6) .
N7 C21 1.445(6) .
N7 C25 1.470(6) .
N8 C22 1.450(6) .
N8 C8 1.495(6) .
N9 C24 1.447(6) .
N9 C20 1.454(6) .
N10 C29 1.364(6) .
N10 C35 1.452(5) .
N10 C25 1.455(6) .
N11 C29 1.365(6) .
N11 C16 1.475(6) .
N12 C36 1.350(6) .
N12 C12 1.471(6) .
N13 C21 1.451(6) .
N13 C30 1.461(5) .
N14 C9 1.351(7) .
N14 C2 1.435(6) .
N14 C12 1.470(7) .
N15 C23 1.447(6) .
N15 C19 1.460(6) .
N16 C26 1.394(6) .
N16 C22 1.435(6) .
N16 C34 1.444(6) .
N17 C31 1.381(6) .
N17 C35 1.432(6) .
N17 C30 1.441(6) .
N19 C34 1.445(6) .
N19 C32 1.455(6) .
N20 C18 1.442(6) .
N21 C33 1.368(7) .
N21 C16 1.447(6) .
N21 C4 1.452(6) .
N22 C31 1.355(6) .
N23 C36 1.335(6) .
N23 C11 1.476(5) .
N24 C26 1.379(7) .
N24 C28 1.428(6) .
N24 C2 1.457(6) .
C34 C28 1.567(6) .
C27 C8 1.525(6) .
C25 C14 1.517(6) .
C25 C16 1.573(6) .
C24 C3 1.511(7) .
C23 C13 1.529(7) .
C23 C8 1.577(6) .
C17 C16 1.535(6) .
C12 C7 1.515(7) .
C12 C11 1.570(6) .
C11 C1 1.511(7) .
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 -0.017 0.000 0.000 708 273 ' '
2 0.000 0.500 0.000 32 20 ' '
3 0.229 0.268 0.339 8 0 ' '
4 0.771 0.732 0.661 8 0 ' '
