#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:23:43 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223496 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/35/7233566.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_7233566
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 H160 Cd3 Cl12 La2 N48 O52'
_chemical_formula_weight         3763.06
_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                91.5770(10)
_cell_angle_beta                 100.6090(10)
_cell_angle_gamma                110.0480(10)
_cell_formula_units_Z            1
_cell_length_a                   10.9409(12)
_cell_length_b                   15.4091(17)
_cell_length_c                   23.902(3)
_cell_measurement_reflns_used    6547
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.35
_cell_volume                     3702.8(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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21048
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.7366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1902
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         2.172
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         14262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1484P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2036
_reflns_number_gt                11441
_reflns_number_total             14262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce00812h1.cif
_cod_data_source_block           p
_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               7233566
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
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.90505(2) 0.791997(15) 0.782193(10) 0.02716(6) Uani 1 1 d . . .
Cd1 Cd 1.04355(4) 1.26773(3) 0.650755(19) 0.05665(12) Uani 1 1 d . . .
Cd2 Cd 0.94690(10) 1.55374(6) 1.01341(4) 0.0681(3) Uani 0.50 1 d P . .
Cl5A Cl 1.0494(5) 1.2815(3) 0.75487(15) 0.1170(18) Uani 0.60 1 d P A 1
Cl5B Cl 1.0010(6) 1.3004(4) 0.7416(3) 0.1013(19) Uani 0.40 1 d P A 2
Cl6 Cl 0.9735(3) 0.9515(2) 0.74019(14) 0.1466(11) Uani 1 1 d . . .
Cl4 Cl 0.97967(14) 1.10687(9) 0.61517(6) 0.0566(3) Uani 1 1 d . A .
Cl3 Cl 1.26790(16) 1.36916(12) 0.64383(10) 0.0883(6) Uani 1 1 d . A .
Cl2 Cl 0.89187(16) 1.34082(11) 0.59755(10) 0.0847(6) Uani 1 1 d . A .
Cl1A Cl 0.8444(2) 1.38118(14) 1.00148(8) 0.0610(6) Uani 0.65 1 d P . 1
Cl1B Cl 0.9215(4) 1.4935(3) 0.95637(18) 0.0565(10) Uani 0.35 1 d P . 2
O11 O 0.9910(3) 0.7862(2) 0.69096(12) 0.0358(7) Uani 1 1 d . . .
O10 O 1.2116(3) 1.0390(2) 0.70753(13) 0.0398(8) Uani 1 1 d . . .
O12 O 1.4264(3) 1.1910(2) 0.81691(14) 0.0472(8) Uani 1 1 d . . .
O9 O 1.2523(3) 0.7907(2) 0.90084(15) 0.0396(8) Uani 1 1 d . . .
O8 O 1.7114(3) 0.7251(2) 0.83229(13) 0.0372(7) Uani 1 1 d . . .
O7 O 1.8729(3) 0.9171(2) 0.84354(13) 0.0371(7) Uani 1 1 d . . .
O6 O 1.7654(3) 1.0150(2) 0.71100(14) 0.0411(8) Uani 1 1 d . . .
O5 O 1.0147(3) 0.6700(2) 0.78470(13) 0.0385(7) Uani 1 1 d . . .
O4 O 1.5538(3) 0.9487(2) 0.56446(15) 0.0449(8) Uani 1 1 d . . .
O3 O 1.4487(3) 1.0290(2) 0.90521(14) 0.0436(8) Uani 1 1 d . . .
O2 O 1.4791(3) 0.6367(2) 0.69364(15) 0.0485(9) Uani 1 1 d . . .
O1 O 1.3873(3) 0.7372(2) 0.56134(16) 0.0557(9) Uani 1 1 d . . .
N8 N 1.5287(3) 1.1924(2) 0.74038(16) 0.0339(8) Uani 1 1 d . . .
N24 N 1.1930(4) 0.6629(2) 0.59137(16) 0.0388(9) Uani 1 1 d . . .
N23 N 1.2119(3) 0.7896(2) 0.54545(15) 0.0329(8) Uani 1 1 d . . .
N22 N 1.7984(3) 0.9281(2) 0.92696(14) 0.0282(8) Uani 1 1 d . . .
N21 N 1.3424(3) 0.9552(2) 0.55130(15) 0.0310(8) Uani 1 1 d . . .
N20 N 1.3612(3) 1.1184(2) 0.65479(15) 0.0311(8) Uani 1 1 d . . .
N19 N 1.3562(3) 0.5822(2) 0.76196(15) 0.0305(8) Uani 1 1 d . . .
N18 N 1.0065(3) 0.6734(2) 0.63120(14) 0.0298(8) Uani 1 1 d . . .
N17 N 1.6036(3) 0.9618(2) 0.93984(15) 0.0314(8) Uani 1 1 d . . .
N16 N 1.0764(3) 0.8181(2) 0.60885(14) 0.0293(8) Uani 1 1 d . . .
N15 N 1.7704(3) 1.1146(2) 0.78567(15) 0.0319(8) Uani 1 1 d . . .
N14 N 1.4671(3) 0.7984(2) 0.93536(15) 0.0319(8) Uani 1 1 d . . .
N13 N 1.2484(3) 0.5895(2) 0.67496(15) 0.0327(8) Uani 1 1 d . . .
N12 N 1.0554(3) 0.5896(2) 0.71087(15) 0.0305(8) Uani 1 1 d . . .
N11 N 1.5077(3) 1.0660(2) 0.60857(15) 0.0327(8) Uani 1 1 d . . .
N10 N 1.1702(3) 0.5969(2) 0.79922(14) 0.0293(8) Uani 1 1 d . . .
N9 N 1.8258(3) 1.0432(2) 0.87169(14) 0.0303(8) Uani 1 1 d . . .
N7 N 1.2093(3) 0.9821(2) 0.61665(14) 0.0282(8) Uani 1 1 d . . .
N6 N 1.5069(3) 0.6492(2) 0.85408(15) 0.0305(8) Uani 1 1 d . . .
N5 N 1.6377(4) 1.1858(3) 0.82732(16) 0.0382(9) Uani 1 1 d . . .
N4 N 1.6559(3) 0.7637(2) 0.91520(14) 0.0294(8) Uani 1 1 d . . .
N3 N 1.6682(3) 1.1248(2) 0.69852(15) 0.0319(8) Uani 1 1 d . . .
N2 N 1.3205(3) 0.6678(2) 0.88841(15) 0.0325(8) Uani 1 1 d . . .
N1 N 1.6738(3) 1.1029(2) 0.90993(15) 0.0352(9) Uani 1 1 d . . .
C26 C 1.2793(4) 1.0169(3) 0.57012(17) 0.0279(9) Uani 1 1 d . . .
C23 C 0.9558(4) 0.5991(3) 0.66542(18) 0.0310(10) Uani 1 1 d . . .
H23A H 0.8869 0.6098 0.6819 0.037 Uiso 1 1 calc R . .
H23B H 0.9153 0.5413 0.6408 0.037 Uiso 1 1 calc R . .
C13 C 1.1426(4) 0.5393(3) 0.70353(19) 0.0308(10) Uani 1 1 d . . .
H13A H 1.0932 0.4760 0.6853 0.037 Uiso 1 1 calc R . .
C30 C 1.4246(4) 1.1989(3) 0.69575(19) 0.0344(10) Uani 1 1 d . . .
H30A H 1.3573 1.2098 0.7133 0.041 Uiso 1 1 calc R . .
H30B H 1.4618 1.2523 0.6756 0.041 Uiso 1 1 calc R . .
C34 C 1.5122(4) 0.8901(3) 0.96504(19) 0.0364(10) Uani 1 1 d . . .
H34A H 1.5550 0.8880 1.0041 0.044 Uiso 1 1 calc R . .
H34B H 1.4353 0.9070 0.9666 0.044 Uiso 1 1 calc R . .
C37 C 1.4421(4) 0.6461(3) 0.90242(18) 0.0307(9) Uani 1 1 d . . .
C36 C 1.8753(4) 1.0990(3) 0.82760(19) 0.0340(10) Uani 1 1 d . . .
H36A H 1.9217 1.0687 0.8078 0.041 Uiso 1 1 calc R . .
H36B H 1.9390 1.1586 0.8454 0.041 Uiso 1 1 calc R . .
C35 C 1.3995(4) 1.1028(3) 0.60167(17) 0.0292(9) Uani 1 1 d . . .
C33 C 1.7476(4) 0.9895(3) 0.95541(17) 0.0304(9) Uani 1 1 d . . .
C32 C 1.3380(4) 0.7552(3) 0.90688(17) 0.0270(9) Uani 1 1 d . . .
C31 C 1.6322(4) 0.7150(3) 0.86417(17) 0.0288(9) Uani 1 1 d . . .
C29 C 1.2556(4) 1.0458(3) 0.66437(18) 0.0302(9) Uani 1 1 d . . .
C28 C 1.2743(4) 0.8686(3) 0.51556(17) 0.0336(10) Uani 1 1 d . . .
H28A H 1.3375 0.8544 0.4968 0.040 Uiso 1 1 calc R . .
H28B H 1.2064 0.8767 0.4860 0.040 Uiso 1 1 calc R . .
C27 C 1.0224(4) 0.7612(3) 0.64746(18) 0.0289(9) Uani 1 1 d . . .
C25 C 1.5209(4) 1.1896(3) 0.79643(19) 0.0335(10) Uani 1 1 d . . .
C24 C 1.0750(4) 0.6235(3) 0.76645(18) 0.0287(9) Uani 1 1 d . . .
C22 C 1.7818(4) 0.8339(3) 0.93999(18) 0.0307(9) Uani 1 1 d . . .
H22A H 1.8510 0.8172 0.9274 0.037 Uiso 1 1 calc R . .
H22B H 1.7959 0.8329 0.9812 0.037 Uiso 1 1 calc R . .
C21 C 1.0767(4) 0.9122(3) 0.60815(19) 0.0328(10) Uani 1 1 d . . .
H21A H 1.0334 0.9240 0.6380 0.039 Uiso 1 1 calc R . .
H21B H 1.0252 0.9179 0.5717 0.039 Uiso 1 1 calc R . .
C20 C 1.7914(4) 1.0806(3) 0.92279(18) 0.0314(9) Uani 1 1 d . . .
C19 C 1.5626(4) 1.0307(3) 0.91638(16) 0.0302(9) Uani 1 1 d . . .
C18 C 1.6657(5) 1.1883(3) 0.8890(2) 0.0400(11) Uani 1 1 d . . .
H18A H 1.7492 1.2384 0.9042 0.048 Uiso 1 1 calc R . .
H18B H 1.5966 1.2023 0.9035 0.048 Uiso 1 1 calc R . .
C17 C 1.7387(4) 1.0779(3) 0.72998(19) 0.0299(9) Uani 1 1 d . . .
C16 C 1.8018(5) 1.0046(4) 1.01931(19) 0.0448(12) Uani 1 1 d . . .
H16A H 1.7710 0.9467 1.0356 0.067 Uiso 1 1 calc R . .
H16B H 1.7716 1.0486 1.0362 0.067 Uiso 1 1 calc R . .
H16C H 1.8973 1.0279 1.0266 0.067 Uiso 1 1 calc R . .
C15 C 1.5409(4) 0.7341(3) 0.94281(18) 0.0304(9) Uani 1 1 d . . .
C14 C 1.6616(4) 1.2015(3) 0.73199(18) 0.0307(10) Uani 1 1 d . . .
H14A H 1.7049 1.2608 0.7175 0.037 Uiso 1 1 calc R . .
C4 C 1.8344(4) 0.9588(3) 0.87738(17) 0.0273(9) Uani 1 1 d . . .
C12 C 1.4767(4) 0.9856(3) 0.57417(17) 0.0314(9) Uani 1 1 d . . .
C11 C 1.1926(3) 0.6027(3) 0.86001(18) 0.0299(9) Uani 1 1 d . . .
H11A H 1.1842 0.5417 0.8721 0.036 Uiso 1 1 calc R . .
H11B H 1.1238 0.6202 0.8722 0.036 Uiso 1 1 calc R . .
C10 C 1.3716(4) 0.6062(3) 0.70956(19) 0.0306(9) Uani 1 1 d . . .
C9 C 1.4629(4) 0.5765(3) 0.8070(2) 0.0380(11) Uani 1 1 d . . .
H9A H 1.4325 0.5167 0.8220 0.046 Uiso 1 1 calc R . .
H9B H 1.5384 0.5795 0.7902 0.046 Uiso 1 1 calc R . .
C8 C 1.2173(4) 0.5405(3) 0.76511(18) 0.0285(9) Uani 1 1 d . . .
H8A H 1.1969 0.4776 0.7772 0.034 Uiso 1 1 calc R . .
C7 C 1.6457(4) 1.1169(3) 0.63629(19) 0.0357(10) Uani 1 1 d . . .
H7A H 1.7014 1.0858 0.6242 0.043 Uiso 1 1 calc R . .
H7B H 1.6726 1.1787 0.6237 0.043 Uiso 1 1 calc R . .
C6 C 1.0793(4) 0.7628(3) 0.55782(18) 0.0317(9) Uani 1 1 d . . .
C5 C 1.2774(5) 0.7312(3) 0.56623(19) 0.0410(11) Uani 1 1 d . . .
C3 C 1.7349(4) 1.1961(3) 0.79322(19) 0.0328(10) Uani 1 1 d . . .
H3A H 1.8137 1.2519 0.8066 0.039 Uiso 1 1 calc R . .
C2 C 1.0581(4) 0.6654(3) 0.57970(17) 0.0322(10) Uani 1 1 d . . .
C1 C 1.2288(4) 0.5878(3) 0.61316(19) 0.0389(10) Uani 1 1 d . . .
H1A H 1.3101 0.5897 0.6017 0.047 Uiso 1 1 calc R . .
H1B H 1.1595 0.5298 0.5962 0.047 Uiso 1 1 calc R . .
O1W O 0.7979(3) 1.5972(3) 0.9411(2) 0.0802(14) Uani 1 1 d . . .
O2W O 0.9529(7) 1.6241(3) 1.1071(2) 0.170(3) Uani 1 1 d . . .
O3W O 0.7416(3) 0.6341(3) 0.7310(2) 0.0764(13) Uani 1 1 d . . .
O4W O 0.7066(3) 0.8088(3) 0.71888(19) 0.0696(13) Uani 1 1 d . . .
O5W O 1.1459(3) 0.8897(3) 0.82212(19) 0.0591(11) Uani 1 1 d . . .
O6W O 0.9795(3) 0.7527(2) 0.88573(14) 0.0455(8) Uani 1 1 d . . .
O8W O 1.7173(7) 0.8552(6) 0.6104(3) 0.171(3) Uani 1 1 d . . .
O9W O 0.6867(7) 1.3924(5) 0.6559(4) 0.159(3) Uani 1 1 d . . .
C43 C 1.1890(5) 1.0411(3) 0.52126(19) 0.0420(11) Uani 1 1 d . . .
H43A H 1.1176 0.9856 0.5035 0.063 Uiso 1 1 calc R . .
H43B H 1.2395 1.0694 0.4935 0.063 Uiso 1 1 calc R . .
H43C H 1.1531 1.0836 0.5361 0.063 Uiso 1 1 calc R . .
C42 C 1.4344(5) 1.1902(3) 0.5688(2) 0.0478(13) Uani 1 1 d . . .
H42A H 1.5088 1.2390 0.5917 0.072 Uiso 1 1 calc R . .
H42B H 1.3593 1.2099 0.5608 0.072 Uiso 1 1 calc R . .
H42C H 1.4568 1.1759 0.5336 0.072 Uiso 1 1 calc R . .
C41 C 0.9716(5) 0.7649(4) 0.5083(2) 0.0491(13) Uani 1 1 d . . .
H41A H 0.9923 0.8269 0.4971 0.074 Uiso 1 1 calc R . .
H41B H 0.8875 0.7457 0.5199 0.074 Uiso 1 1 calc R . .
H41C H 0.9667 0.7235 0.4765 0.074 Uiso 1 1 calc R . .
C40 C 1.9167(5) 1.1618(4) 0.9561(2) 0.0532(14) Uani 1 1 d . . .
H40A H 1.9363 1.2135 0.9335 0.080 Uiso 1 1 calc R . .
H40B H 1.9912 1.1413 0.9635 0.080 Uiso 1 1 calc R . .
H40C H 1.8996 1.1803 0.9917 0.080 Uiso 1 1 calc R . .
C39 C 1.5783(5) 0.7204(4) 1.0055(2) 0.0523(13) Uani 1 1 d . . .
H39A H 1.6383 0.7782 1.0261 0.078 Uiso 1 1 calc R . .
H39B H 1.6206 0.6750 1.0090 0.078 Uiso 1 1 calc R . .
H39C H 1.4995 0.6994 1.0212 0.078 Uiso 1 1 calc R . .
C38 C 0.9602(6) 0.5824(4) 0.5383(2) 0.0583(16) Uani 1 1 d . . .
H38A H 0.9532 0.5258 0.5555 0.087 Uiso 1 1 calc R . .
H38B H 0.9918 0.5811 0.5035 0.087 Uiso 1 1 calc R . .
H38C H 0.8743 0.5884 0.5299 0.087 Uiso 1 1 calc R . .
C44 C 1.4255(6) 0.5546(4) 0.9292(3) 0.0568(14) Uani 1 1 d . . .
H44A H 1.3645 0.5038 0.9026 0.085 Uiso 1 1 calc R . .
H44B H 1.3915 0.5557 0.9634 0.085 Uiso 1 1 calc R . .
H44C H 1.5101 0.5469 0.9385 0.085 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'
La La -0.2871 2.4523 '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'
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
O4W La1 O5W 138.17(13) . .
O4W La1 O11 85.60(13) . .
O5W La1 O11 82.45(12) . .
O4W La1 O8 73.80(12) . 1_455
O5W La1 O8 130.67(12) . 1_455
O11 La1 O8 145.96(9) . 1_455
O4W La1 O7 80.37(13) . 1_455
O5W La1 O7 80.59(12) . 1_455
O11 La1 O7 135.44(10) . 1_455
O8 La1 O7 68.11(10) 1_455 1_455
O4W La1 O5 133.65(13) . .
O5W La1 O5 78.60(11) . .
O11 La1 O5 70.45(10) . .
O8 La1 O5 104.73(10) 1_455 .
O7 La1 O5 143.54(10) 1_455 .
O4W La1 O3W 68.47(15) . .
O5W La1 O3W 145.80(13) . .
O11 La1 O3W 78.76(12) . .
O8 La1 O3W 68.64(12) 1_455 .
O7 La1 O3W 132.01(11) 1_455 .
O5 La1 O3W 68.28(12) . .
O4W La1 Cl6 70.16(12) . .
O5W La1 Cl6 68.21(11) . .
O11 La1 Cl6 67.54(10) . .
O8 La1 Cl6 126.47(10) 1_455 .
O7 La1 Cl6 67.91(10) 1_455 .
O5 La1 Cl6 128.79(10) . .
O3W La1 Cl6 127.74(14) . .
O4W La1 O6W 140.11(13) . .
O5W La1 O6W 69.70(12) . .
O11 La1 O6W 132.51(10) . .
O8 La1 O6W 67.16(9) 1_455 .
O7 La1 O6W 77.91(10) 1_455 .
O5 La1 O6W 66.92(10) . .
O3W La1 O6W 103.34(14) . .
Cl6 La1 O6W 128.91(11) . .
Cl5B Cd1 Cl4 117.78(15) . .
Cl5B Cd1 Cl3 109.78(14) . .
Cl4 Cd1 Cl3 116.00(6) . .
Cl5B Cd1 Cl5A 16.8(2) . .
Cl4 Cd1 Cl5A 110.32(12) . .
Cl3 Cd1 Cl5A 102.96(12) . .
Cl5B Cd1 Cl2 94.36(19) . .
Cl4 Cd1 Cl2 111.15(5) . .
Cl3 Cd1 Cl2 104.92(7) . .
Cl5A Cd1 Cl2 111.13(15) . .
Cl1B Cd2 Cl1B 88.6(2) . 2_787
Cl1B Cd2 Cl1A 84.68(16) . 2_787
Cl1B Cd2 Cl1A 59.51(14) 2_787 2_787
Cl1B Cd2 O1W 71.2(2) . .
Cl1B Cd2 O1W 157.95(19) 2_787 .
Cl1A Cd2 O1W 108.40(12) 2_787 .
Cl1B Cd2 O2W 169.28(19) . .
Cl1B Cd2 O2W 92.2(2) 2_787 .
Cl1A Cd2 O2W 104.93(16) 2_787 .
O1W Cd2 O2W 109.3(2) . .
Cl1B Cd2 Cd2 49.45(16) . 2_787
Cl1B Cd2 Cd2 39.18(13) 2_787 2_787
Cl1A Cd2 Cd2 63.62(7) 2_787 2_787
O1W Cd2 Cd2 120.03(14) . 2_787
O2W Cd2 Cd2 130.5(2) . 2_787
Cl1B Cd2 Cl1A 56.13(16) . .
Cl1B Cd2 Cl1A 72.24(14) 2_787 .
Cl1A Cd2 Cl1A 117.89(7) 2_787 .
O1W Cd2 Cl1A 101.99(11) . .
O2W Cd2 Cl1A 114.06(12) . .
Cd2 Cd2 Cl1A 54.27(7) 2_787 .
Cd2 Cl1A Cd2 62.11(7) 2_787 .
Cd2 Cl1B Cd2 91.4(2) . 2_787
Cd2 Cl1B Cl1B 51.07(16) . 2_787
Cd2 Cl1B Cl1B 40.30(14) 2_787 2_787
C27 O11 La1 165.0(3) . .
C31 O8 La1 163.6(3) . 1_655
C4 O7 La1 164.0(3) . 1_655
C24 O5 La1 155.9(3) . .
C25 N8 C30 123.8(4) . .
C25 N8 C14 111.9(3) . .
C30 N8 C14 123.8(4) . .
C5 N24 C1 121.5(4) . .
C5 N24 C2 111.6(4) . .
C1 N24 C2 125.3(4) . .
C5 N23 C28 121.6(4) . .
C5 N23 C6 112.2(4) . .
C28 N23 C6 126.2(4) . .
C4 N22 C22 120.9(3) . .
C4 N22 C33 112.6(3) . .
C22 N22 C33 124.7(3) . .
C12 N21 C28 122.2(4) . .
C12 N21 C26 112.3(3) . .
C28 N21 C26 125.4(3) . .
C29 N20 C30 120.8(4) . .
C29 N20 C35 112.8(3) . .
C30 N20 C35 126.4(3) . .
C10 N19 C8 112.2(3) . .
C10 N19 C9 124.3(3) . .
C8 N19 C9 121.9(4) . .
C27 N18 C23 121.5(4) . .
C27 N18 C2 112.7(3) . .
C23 N18 C2 125.6(3) . .
C19 N17 C34 118.7(3) . .
C19 N17 C33 112.9(3) . .
C34 N17 C33 124.2(4) . .
C27 N16 C21 121.5(3) . .
C27 N16 C6 110.5(3) . .
C21 N16 C6 123.4(3) . .
C17 N15 C3 113.0(3) . .
C17 N15 C36 121.6(4) . .
C3 N15 C36 120.8(3) . .
C32 N14 C34 121.7(3) . .
C32 N14 C15 112.3(3) . .
C34 N14 C15 124.6(3) . .
C10 N13 C1 122.5(4) . .
C10 N13 C13 110.9(3) . .
C1 N13 C13 122.3(3) . .
C24 N12 C23 123.9(4) . .
C24 N12 C13 112.0(3) . .
C23 N12 C13 124.0(3) . .
C12 N11 C7 119.6(4) . .
C12 N11 C35 113.0(3) . .
C7 N11 C35 125.6(3) . .
C24 N10 C11 122.9(3) . .
C24 N10 C8 111.5(3) . .
C11 N10 C8 123.6(3) . .
C4 N9 C36 122.1(4) . .
C4 N9 C20 112.6(3) . .
C36 N9 C20 123.7(3) . .
C29 N7 C21 119.4(3) . .
C29 N7 C26 111.6(3) . .
C21 N7 C26 124.4(3) . .
C31 N6 C9 121.1(3) . .
C31 N6 C37 112.5(3) . .
C9 N6 C37 124.4(3) . .
C25 N5 C3 112.3(4) . .
C25 N5 C18 122.9(4) . .
C3 N5 C18 123.9(4) . .
C31 N4 C22 123.0(3) . .
C31 N4 C15 112.4(3) . .
C22 N4 C15 124.6(3) . .
C17 N3 C14 112.4(3) . .
C17 N3 C7 121.1(4) . .
C14 N3 C7 123.3(4) . .
C32 N2 C11 122.3(3) . .
C32 N2 C37 113.0(3) . .
C11 N2 C37 124.7(3) . .
C19 N1 C20 112.4(3) . .
C19 N1 C18 121.8(4) . .
C20 N1 C18 125.7(4) . .
N21 C26 N7 112.6(3) . .
N21 C26 C43 113.3(3) . .
N7 C26 C43 111.3(3) . .
N21 C26 C35 103.4(3) . .
N7 C26 C35 102.1(3) . .
C43 C26 C35 113.5(3) . .
N12 C23 N18 113.8(3) . .
N12 C13 N13 113.1(3) . .
N12 C13 C8 103.4(3) . .
N13 C13 C8 103.2(3) . .
N20 C30 N8 114.9(3) . .
N14 C34 N17 115.1(4) . .
N6 C37 N2 112.9(3) . .
N6 C37 C44 109.8(4) . .
N2 C37 C44 114.8(4) . .
N6 C37 C15 102.3(3) . .
N2 C37 C15 102.7(3) . .
C44 C37 C15 113.6(4) . .
N9 C36 N15 113.4(3) . .
N20 C35 N11 113.5(3) . .
N20 C35 C42 112.7(4) . .
N11 C35 C42 110.0(4) . .
N20 C35 C26 102.9(3) . .
N11 C35 C26 101.3(3) . .
C42 C35 C26 115.8(3) . .
N17 C33 N22 112.9(3) . .
N17 C33 C16 113.7(4) . .
N22 C33 C16 111.8(4) . .
N17 C33 C20 100.5(3) . .
N22 C33 C20 102.4(3) . .
C16 C33 C20 114.6(3) . .
O9 C32 N2 126.1(3) . .
O9 C32 N14 124.9(4) . .
N2 C32 N14 109.0(3) . .
O8 C31 N4 125.9(3) . .
O8 C31 N6 124.8(4) . .
N4 C31 N6 109.3(3) . .
O10 C29 N20 125.4(4) . .
O10 C29 N7 126.4(4) . .
N20 C29 N7 108.2(4) . .
N21 C28 N23 115.0(3) . .
O11 C27 N18 124.7(4) . .
O11 C27 N16 125.6(4) . .
N18 C27 N16 109.7(4) . .
O12 C25 N8 126.4(4) . .
O12 C25 N5 124.9(4) . .
N8 C25 N5 108.7(4) . .
O5 C24 N12 125.5(4) . .
O5 C24 N10 125.4(4) . .
N12 C24 N10 109.1(4) . .
N4 C22 N22 116.4(3) . .
N16 C21 N7 113.5(3) . .
N1 C20 N9 113.9(3) . .
N1 C20 C40 114.4(4) . .
N9 C20 C40 108.9(4) . .
N1 C20 C33 103.5(3) . .
N9 C20 C33 100.5(3) . .
C40 C20 C33 114.9(4) . .
O3 C19 N1 126.1(4) . .
O3 C19 N17 126.0(4) . .
N1 C19 N17 107.9(3) . .
N1 C18 N5 114.0(4) . .
O6 C17 N15 127.1(4) . .
O6 C17 N3 125.0(4) . .
N15 C17 N3 107.9(3) . .
N4 C15 N14 111.3(3) . .
N4 C15 C39 112.8(3) . .
N14 C15 C39 111.2(4) . .
N4 C15 C37 102.7(3) . .
N14 C15 C37 101.6(3) . .
C39 C15 C37 116.6(4) . .
N3 C14 N8 115.2(3) . .
N3 C14 C3 104.0(3) . .
N8 C14 C3 102.6(3) . .
O7 C4 N9 124.9(4) . .
O7 C4 N22 125.5(4) . .
N9 C4 N22 109.5(3) . .
O4 C12 N11 126.5(4) . .
O4 C12 N21 126.0(4) . .
N11 C12 N21 107.4(4) . .
N10 C11 N2 114.3(3) . .
O2 C10 N19 125.8(4) . .
O2 C10 N13 124.7(4) . .
N19 C10 N13 109.4(3) . .
N6 C9 N19 114.2(3) . .
N19 C8 N10 114.5(3) . .
N19 C8 C13 103.6(3) . .
N10 C8 C13 103.8(3) . .
N3 C7 N11 113.5(3) . .
N23 C6 N16 112.0(3) . .
N23 C6 C41 114.9(4) . .
N16 C6 C41 109.5(4) . .
N23 C6 C2 102.8(3) . .
N16 C6 C2 102.2(3) . .
C41 C6 C2 114.6(3) . .
O1 C5 N24 126.0(5) . .
O1 C5 N23 125.8(4) . .
N24 C5 N23 108.2(4) . .
N5 C3 N15 114.7(4) . .
N5 C3 C14 104.1(3) . .
N15 C3 C14 102.3(3) . .
N18 C2 N24 113.9(3) . .
N18 C2 C38 110.5(4) . .
N24 C2 C38 112.0(4) . .
N18 C2 C6 101.8(3) . .
N24 C2 C6 102.6(3) . .
C38 C2 C6 115.6(4) . .
N24 C1 N13 113.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O4W 2.503(4) .
La1 O5W 2.529(3) .
La1 O11 2.540(3) .
La1 O8 2.547(3) 1_455
La1 O7 2.547(3) 1_455
La1 O5 2.549(3) .
La1 O3W 2.581(4) .
La1 Cl6 2.600(3) .
La1 O6W 2.614(3) .
Cd1 Cl5B 2.377(6) .
Cd1 Cl4 2.4151(14) .
Cd1 Cl3 2.4554(17) .
Cd1 Cl5A 2.479(4) .
Cd1 Cl2 2.4946(19) .
Cd2 Cl1B 1.553(4) .
Cd2 Cl1B 1.868(4) 2_787
Cd2 Cl1A 2.257(3) 2_787
Cd2 O1W 2.422(4) .
Cd2 O2W 2.441(4) .
Cd2 Cd2 2.458(2) 2_787
Cd2 Cl1A 2.491(2) .
Cl1A Cd2 2.257(3) 2_787
Cl1B Cd2 1.868(4) 2_787
Cl1B Cl1B 2.401(8) 2_787
O11 C27 1.244(5) .
O10 C29 1.209(5) .
O12 C25 1.229(5) .
O9 C32 1.228(5) .
O8 C31 1.230(5) .
O8 La1 2.547(3) 1_655
O7 C4 1.236(5) .
O7 La1 2.547(3) 1_655
O6 C17 1.204(5) .
O5 C24 1.247(5) .
O4 C12 1.218(5) .
O3 C19 1.216(5) .
O2 C10 1.243(5) .
O1 C5 1.202(6) .
N8 C25 1.359(6) .
N8 C30 1.443(5) .
N8 C14 1.464(5) .
N24 C5 1.376(6) .
N24 C1 1.426(6) .
N24 C2 1.465(6) .
N23 C5 1.380(6) .
N23 C28 1.454(6) .
N23 C6 1.455(5) .
N22 C4 1.363(5) .
N22 C22 1.451(5) .
N22 C33 1.458(5) .
N21 C12 1.377(5) .
N21 C28 1.445(5) .
N21 C26 1.457(5) .
N20 C29 1.365(5) .
N20 C30 1.439(5) .
N20 C35 1.447(5) .
N19 C10 1.339(6) .
N19 C8 1.451(5) .
N19 C9 1.463(5) .
N18 C27 1.340(5) .
N18 C23 1.439(5) .
N18 C2 1.464(5) .
N17 C19 1.382(6) .
N17 C34 1.444(6) .
N17 C33 1.455(5) .
N16 C27 1.363(5) .
N16 C21 1.449(5) .
N16 C6 1.480(5) .
N15 C17 1.366(5) .
N15 C3 1.451(5) .
N15 C36 1.468(5) .
N14 C32 1.370(5) .
N14 C34 1.443(5) .
N14 C15 1.472(5) .
N13 C10 1.380(5) .
N13 C1 1.451(6) .
N13 C13 1.453(5) .
N12 C24 1.365(5) .
N12 C23 1.439(5) .
N12 C13 1.451(5) .
N11 C12 1.370(5) .
N11 C7 1.458(5) .
N11 C35 1.465(5) .
N10 C24 1.370(5) .
N10 C11 1.424(5) .
N10 C8 1.452(5) .
N9 C4 1.345(5) .
N9 C36 1.444(6) .
N9 C20 1.498(5) .
N7 C29 1.381(5) .
N7 C21 1.454(5) .
N7 C26 1.475(5) .
N6 C31 1.371(5) .
N6 C9 1.454(5) .
N6 C37 1.456(5) .
N5 C25 1.375(5) .
N5 C3 1.425(6) .
N5 C18 1.446(6) .
N4 C31 1.349(5) .
N4 C22 1.435(5) .
N4 C15 1.469(5) .
N3 C17 1.371(5) .
N3 C14 1.439(5) .
N3 C7 1.457(6) .
N2 C32 1.342(5) .
N2 C11 1.441(5) .
N2 C37 1.464(5) .
N1 C19 1.375(5) .
N1 C20 1.425(5) .
N1 C18 1.446(6) .
C26 C43 1.527(6) .
C26 C35 1.562(5) .
C13 C8 1.543(6) .
C37 C44 1.533(7) .
C37 C15 1.574(5) .
C35 C42 1.546(6) .
C33 C16 1.514(6) .
C33 C20 1.596(6) .
C20 C40 1.564(6) .
C15 C39 1.520(6) .
C14 C3 1.554(6) .
C6 C41 1.519(6) .
C6 C2 1.558(6) .
C2 C38 1.538(6) .
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 0.501 0.650 0.167 156 42 ' '
2 0.499 0.350 0.833 156 43 ' '
3 0.424 0.873 0.748 95 18 ' '
4 0.500 0.500 0.500 198 40 ' '
5 0.576 0.127 0.252 95 18 ' '
