#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:08:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179441 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/38/4333841.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_4333841
loop_
_publ_author_name
'Li-Li Liang'
'Xin-Long Ni'
'Yi Zhao'
'Kai Chen'
'Xin Xiao'
'Yun-Qian Zhang'
'Carl Redshaw'
'Qian-Jiang Zhu'
'Sai-Feng Xue'
'Zhu Tao'
_publ_section_title
;
 Construction of Cucurbit[7]uril Based Tubular Nanochannels Incorporating
 Associated [CdCl4]2- and Lanthanide Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1909
_journal_page_last               1915
_journal_paper_doi               10.1021/ic302145j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'C42 H42 N28 O23 Eu2 Cl, CdCl4, 3Cl, 32(H2 O)'
_chemical_formula_sum            'C42 H106 Cd Cl8 Eu2 N28 O55'
_chemical_formula_weight         2583.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                97.495(10)
_cell_angle_beta                 113.477(10)
_cell_angle_gamma                111.168(7)
_cell_formula_units_Z            2
_cell_length_a                   16.931(4)
_cell_length_b                   17.078(4)
_cell_length_c                   20.353(7)
_cell_measurement_temperature    223(2)
_cell_volume                     4768(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49964
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    1.858
_exptl_absorpt_correction_T_max  0.6853
_exptl_absorpt_correction_T_min  0.5966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       prism
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         1.986
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     947
_refine_ls_number_reflns         16747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0742P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                13304
_reflns_number_total             16747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302145j_si_001_11.cif
_cod_data_source_block           p06
_cod_database_code               4333841
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
O1W O 0.0821(3) 0.8484(2) 0.5232(2) 0.0414(10) Uani 1 1 d . . .
O2W O -0.6205(3) 0.6124(3) 0.0277(2) 0.0503(11) Uani 1 1 d . . .
O3W O 0.1279(3) 0.9884(2) 0.4066(2) 0.0471(11) Uani 1 1 d . . .
O4W O 0.2518(3) 0.8186(2) 0.5230(2) 0.0368(9) Uani 1 1 d . . .
O5W O 0.2801(3) 0.9055(3) 0.4183(2) 0.0471(10) Uani 1 1 d . . .
O6W O -0.4704(3) 0.6201(3) 0.1707(2) 0.0472(10) Uani 1 1 d . . .
O7W O -0.0321(3) 0.8183(3) 0.3684(2) 0.0446(10) Uani 1 1 d . . .
O8W O -0.7681(3) 0.4350(3) 0.1327(2) 0.0438(10) Uani 1 1 d . . .
O9W O -0.5971(3) 0.4367(3) 0.1110(2) 0.0516(12) Uani 1 1 d . . .
Cl1 Cl 0.16651(13) 0.49993(12) 0.24646(9) 0.0560(4) Uani 1 1 d . . .
Cl2 Cl 0.11190(11) 0.47054(12) 0.41514(9) 0.0540(4) Uani 1 1 d . . .
Cl3 Cl 0.32034(13) 0.70291(12) 0.44800(10) 0.0594(4) Uani 1 1 d . . .
Cl4 Cl 0.36847(12) 0.49653(13) 0.42767(12) 0.0640(5) Uani 1 1 d . . .
Cl5 Cl 0.20262(17) 0.83903(17) 0.02942(17) 0.0864(9) Uani 0.893(3) 1 d P A 1
Cl5' Cl 0.2494(15) 0.8751(15) -0.0114(14) 0.0864(9) Uani 0.107(3) 1 d P A 2
Cl6 Cl -0.18093(17) 0.29984(14) 0.39111(12) 0.0792(6) Uani 1 1 d . . .
Cl7 Cl -0.5000 1.0000 0.5000 0.1167(16) Uani 1 2 d S . .
Cl7' Cl -0.4779(7) 1.0792(5) 0.4173(9) 0.302(9) Uani 0.50 1 d P . .
Cl8 Cl -0.7792(3) 0.5844(3) 0.0853(3) 0.1664(15) Uani 1 1 d . . .
Cd3 Cd 0.23980(3) 0.54269(3) 0.38468(3) 0.04668(13) Uani 1 1 d . . .
Eu1 Eu 0.140066(17) 0.863075(15) 0.435784(13) 0.02342(8) Uani 1 1 d . . .
Eu2 Eu -0.645754(17) 0.549292(16) 0.118055(13) 0.02587(8) Uani 1 1 d . . .
C1 C 0.0189(3) 0.6314(3) 0.3556(3) 0.0227(10) Uani 1 1 d . . .
C2 C -0.0966(3) 0.4842(3) 0.2982(3) 0.0257(11) Uani 1 1 d . . .
H2 H -0.0897 0.4341 0.3150 0.031 Uiso 1 1 calc R . .
C3 C -0.0467(3) 0.5102(3) 0.2494(3) 0.0247(10) Uani 1 1 d . . .
H3 H -0.0164 0.4721 0.2428 0.030 Uiso 1 1 calc R . .
C4 C -0.2100(4) 0.4697(3) 0.1773(3) 0.0271(11) Uani 1 1 d . . .
C5 C 0.0909(3) 0.6572(3) 0.2719(3) 0.0246(10) Uani 1 1 d . . .
H5A H 0.1469 0.7046 0.3173 0.029 Uiso 1 1 calc R . .
H5B H 0.1142 0.6219 0.2499 0.029 Uiso 1 1 calc R . .
C6 C -0.1141(3) 0.5035(3) 0.1109(2) 0.0224(10) Uani 1 1 d . . .
H6A H -0.0643 0.4860 0.1129 0.027 Uiso 1 1 calc R . .
H6B H -0.1755 0.4599 0.0670 0.027 Uiso 1 1 calc R . .
C7 C 0.0596(3) 0.7800(3) 0.2384(3) 0.0227(10) Uani 1 1 d . . .
C8 C 0.0079(3) 0.6585(3) 0.1381(2) 0.0207(10) Uani 1 1 d . . .
H8 H 0.0511 0.6407 0.1257 0.025 Uiso 1 1 calc R . .
C9 C -0.0033(3) 0.7349(3) 0.1083(3) 0.0227(10) Uani 1 1 d . . .
H9 H 0.0370 0.7548 0.0836 0.027 Uiso 1 1 calc R . .
C10 C -0.1520(3) 0.6099(3) 0.0503(3) 0.0237(10) Uani 1 1 d . . .
C11 C 0.0553(3) 0.8957(3) 0.1804(3) 0.0284(11) Uani 1 1 d . . .
H11A H 0.1033 0.9331 0.2327 0.034 Uiso 1 1 calc R . .
H11B H 0.0853 0.9108 0.1484 0.034 Uiso 1 1 calc R . .
C12 C -0.1469(4) 0.7385(3) 0.0041(3) 0.0272(11) Uani 1 1 d . . .
H12A H -0.1033 0.7668 -0.0154 0.033 Uiso 1 1 calc R . .
H12B H -0.2082 0.6936 -0.0390 0.033 Uiso 1 1 calc R . .
C13 C -0.0348(4) 0.9692(3) 0.2068(3) 0.0304(11) Uani 1 1 d . . .
C14 C -0.0928(3) 0.8967(3) 0.0790(3) 0.0237(10) Uani 1 1 d . . .
H14 H -0.0591 0.9207 0.0507 0.028 Uiso 1 1 calc R . .
C15 C -0.1554(4) 0.9414(3) 0.0848(3) 0.0265(11) Uani 1 1 d . . .
H15 H -0.1539 0.9848 0.0569 0.032 Uiso 1 1 calc R . .
C16 C -0.2556(4) 0.7905(3) 0.0242(3) 0.0295(11) Uani 1 1 d . . .
C17 C -0.1287(4) 1.0522(3) 0.1986(3) 0.0289(11) Uani 1 1 d . . .
H17A H -0.0748 1.0866 0.2498 0.035 Uiso 1 1 calc R . .
H17B H -0.1307 1.0927 0.1687 0.035 Uiso 1 1 calc R . .
C18 C -0.3356(4) 0.8826(4) 0.0268(3) 0.0324(12) Uani 1 1 d . . .
H18A H -0.3910 0.8284 -0.0126 0.039 Uiso 1 1 calc R . .
H18B H -0.3268 0.9301 0.0040 0.039 Uiso 1 1 calc R . .
C19 C -0.2162(4) 1.0358(3) 0.2708(3) 0.0282(11) Uani 1 1 d . . .
C20 C -0.3088(4) 0.9954(3) 0.1392(3) 0.0280(11) Uani 1 1 d . . .
H20 H -0.3044 1.0399 0.1125 0.034 Uiso 1 1 calc R . .
C21 C -0.3741(3) 0.9919(3) 0.1761(3) 0.0242(10) Uani 1 1 d . . .
H21 H -0.4040 1.0319 0.1638 0.029 Uiso 1 1 calc R . .
C22 C -0.4370(4) 0.8518(3) 0.0898(3) 0.0319(12) Uani 1 1 d . . .
C23 C -0.3288(4) 1.0503(3) 0.3140(3) 0.0274(11) Uani 1 1 d . . .
H23A H -0.3674 1.0817 0.2961 0.033 Uiso 1 1 calc R . .
H23B H -0.2676 1.0926 0.3588 0.033 Uiso 1 1 calc R . .
C24 C -0.5323(4) 0.8682(3) 0.1513(3) 0.0291(11) Uani 1 1 d . . .
H24A H -0.5815 0.8123 0.1106 0.035 Uiso 1 1 calc R . .
H24B H -0.5578 0.9116 0.1457 0.035 Uiso 1 1 calc R . .
C25 C -0.3402(3) 0.9656(3) 0.4018(3) 0.0223(10) Uani 1 1 d . . .
C26 C -0.4827(4) 0.9239(3) 0.2929(3) 0.0260(11) Uani 1 1 d . . .
H26 H -0.5185 0.9596 0.2821 0.031 Uiso 1 1 calc R . .
C27 C -0.5051(3) 0.8704(3) 0.3436(3) 0.0238(10) Uani 1 1 d . . .
H27 H -0.5488 0.8829 0.3595 0.029 Uiso 1 1 calc R . .
C28 C -0.5542(3) 0.7723(3) 0.2282(3) 0.0227(10) Uani 1 1 d . . .
C29 C -0.3925(4) 0.8682(3) 0.4702(3) 0.0267(11) Uani 1 1 d . . .
H29A H -0.4435 0.8615 0.4836 0.032 Uiso 1 1 calc R . .
H29B H -0.3310 0.9126 0.5134 0.032 Uiso 1 1 calc R . .
C30 C -0.5982(3) 0.7051(3) 0.3151(3) 0.0251(10) Uani 1 1 d . . .
H30A H -0.6544 0.6598 0.2686 0.030 Uiso 1 1 calc R . .
H30B H -0.6219 0.7243 0.3478 0.030 Uiso 1 1 calc R . .
C31 C -0.3033(4) 0.7802(3) 0.4815(3) 0.0279(11) Uani 1 1 d . . .
C32 C -0.4695(3) 0.7003(3) 0.4333(3) 0.0243(10) Uani 1 1 d . . .
H32 H -0.5019 0.6993 0.4646 0.029 Uiso 1 1 calc R . .
C33 C -0.4218(3) 0.6366(3) 0.4430(3) 0.0258(10) Uani 1 1 d . . .
H33 H -0.4334 0.6040 0.4776 0.031 Uiso 1 1 calc R . .
C34 C -0.5345(3) 0.5963(3) 0.3152(3) 0.0248(10) Uani 1 1 d . . .
C35 C -0.2463(4) 0.6688(3) 0.5078(3) 0.0277(11) Uani 1 1 d . . .
H35A H -0.2615 0.6343 0.5398 0.033 Uiso 1 1 calc R . .
H35B H -0.1857 0.7229 0.5407 0.033 Uiso 1 1 calc R . .
C36 C -0.4691(4) 0.4929(3) 0.3472(3) 0.0304(11) Uani 1 1 d . . .
H36A H -0.5241 0.4550 0.2972 0.036 Uiso 1 1 calc R . .
H36B H -0.4782 0.4641 0.3841 0.036 Uiso 1 1 calc R . .
C37 C -0.1429(4) 0.6407(3) 0.4618(3) 0.0270(11) Uani 1 1 d . . .
C38 C -0.2944(3) 0.5220(3) 0.4171(3) 0.0234(10) Uani 1 1 d . . .
H38 H -0.3086 0.4920 0.4524 0.028 Uiso 1 1 calc R . .
C39 C -0.2336(3) 0.4920(3) 0.3901(3) 0.0251(10) Uani 1 1 d . . .
H39 H -0.2241 0.4435 0.4084 0.030 Uiso 1 1 calc R . .
C40 C -0.3798(4) 0.4615(3) 0.2858(3) 0.0278(11) Uani 1 1 d . . .
C41 C -0.0562(3) 0.5672(3) 0.4293(3) 0.0262(11) Uani 1 1 d . . .
H41A H -0.0004 0.6197 0.4705 0.031 Uiso 1 1 calc R . .
H41B H -0.0549 0.5147 0.4432 0.031 Uiso 1 1 calc R . .
C42 C -0.2754(4) 0.4098(3) 0.2580(3) 0.0269(11) Uani 1 1 d . . .
H42A H -0.2625 0.3647 0.2793 0.032 Uiso 1 1 calc R . .
H42B H -0.3343 0.3788 0.2089 0.032 Uiso 1 1 calc R . .
N1 N -0.0484(3) 0.5643(3) 0.3605(2) 0.0254(9) Uani 1 1 d . . .
N2 N 0.0249(3) 0.6013(2) 0.2935(2) 0.0240(9) Uani 1 1 d . . .
N3 N -0.1961(3) 0.4607(3) 0.2464(2) 0.0254(9) Uani 1 1 d . . .
N4 N -0.1226(3) 0.5005(3) 0.1782(2) 0.0255(9) Uani 1 1 d . . .
N5 N 0.0481(3) 0.6960(2) 0.2187(2) 0.0231(9) Uani 1 1 d . . .
N6 N 0.0286(3) 0.8033(2) 0.1753(2) 0.0227(8) Uani 1 1 d . . .
N7 N -0.0905(3) 0.5876(3) 0.1003(2) 0.0244(9) Uani 1 1 d . . .
N8 N -0.1049(3) 0.6951(3) 0.0547(2) 0.0250(9) Uani 1 1 d . . .
N9 N -0.0263(3) 0.9149(3) 0.1572(2) 0.0313(10) Uani 1 1 d . . .
N10 N -0.1105(3) 0.9848(3) 0.1658(2) 0.0276(9) Uani 1 1 d . . .
N11 N -0.1641(3) 0.8043(3) 0.0398(2) 0.0287(9) Uani 1 1 d . . .
N12 N -0.2511(3) 0.8692(3) 0.0522(2) 0.0295(9) Uani 1 1 d . . .
N13 N -0.2167(3) 1.0180(3) 0.2024(2) 0.0302(10) Uani 1 1 d . . .
N14 N -0.3088(3) 1.0192(3) 0.2556(2) 0.0291(9) Uani 1 1 d . . .
N15 N -0.3571(3) 0.9058(3) 0.0873(2) 0.0296(10) Uani 1 1 d . . .
N16 N -0.4462(3) 0.8993(3) 0.1437(2) 0.0289(9) Uani 1 1 d . . .
N17 N -0.3803(3) 0.9790(3) 0.3354(2) 0.0252(9) Uani 1 1 d . . .
N18 N -0.4100(3) 0.9001(2) 0.4072(2) 0.0223(8) Uani 1 1 d . . .
N19 N -0.5144(3) 0.8544(3) 0.2240(2) 0.0238(9) Uani 1 1 d . . .
N20 N -0.5495(3) 0.7792(3) 0.2965(2) 0.0240(9) Uani 1 1 d . . .
N21 N -0.3891(3) 0.7845(3) 0.4570(2) 0.0258(9) Uani 1 1 d . . .
N22 N -0.3226(3) 0.6933(3) 0.4718(2) 0.0258(9) Uani 1 1 d . . .
N23 N -0.5379(3) 0.6663(3) 0.3528(2) 0.0251(9) Uani 1 1 d . . .
N24 N -0.4696(3) 0.5765(2) 0.3646(2) 0.0250(9) Uani 1 1 d . . .
N25 N -0.2326(3) 0.6173(3) 0.4543(2) 0.0264(9) Uani 1 1 d . . .
N26 N -0.1446(3) 0.5703(3) 0.4204(2) 0.0257(9) Uani 1 1 d . . .
N27 N -0.3822(3) 0.4990(3) 0.3477(2) 0.0285(9) Uani 1 1 d . . .
N28 N -0.2922(3) 0.4625(3) 0.3077(2) 0.0273(9) Uani 1 1 d . . .
O1 O 0.0688(3) 0.7070(2) 0.40128(19) 0.0318(8) Uani 1 1 d . . .
O2 O 0.0937(2) 0.8271(2) 0.30363(17) 0.0277(8) Uani 1 1 d . . .
O3 O 0.0164(3) 1.0005(3) 0.2748(2) 0.0437(10) Uani 1 1 d . . .
O4 O -0.1472(3) 1.0601(3) 0.3328(2) 0.0441(10) Uani 1 1 d . . .
O5 O -0.2550(2) 1.0078(2) 0.45131(18) 0.0274(8) Uani 1 1 d . . .
O6 O -0.2237(2) 0.8417(2) 0.5069(2) 0.0351(9) Uani 1 1 d . . .
O7 O -0.0747(3) 0.7130(2) 0.4992(2) 0.0386(9) Uani 1 1 d . . .
O8 O -0.2882(2) 0.4503(3) 0.1243(2) 0.0363(9) Uani 1 1 d . . .
O9 O -0.2401(2) 0.5601(2) 0.00572(18) 0.0279(8) Uani 1 1 d . . .
O10 O -0.3279(3) 0.7204(3) -0.0099(2) 0.0473(11) Uani 1 1 d . . .
O11 O -0.4909(3) 0.7759(2) 0.0500(2) 0.0435(10) Uani 1 1 d . . .
O12 O -0.5895(3) 0.7029(2) 0.17785(19) 0.0305(8) Uani 1 1 d . . .
O13 O -0.5842(3) 0.5568(2) 0.24664(19) 0.0354(9) Uani 1 1 d . . .
O14 O -0.4462(3) 0.4304(3) 0.2211(2) 0.0447(10) 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'
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
Cl7' Cl7 Cl7' 180.0(3) . 2_476
Cl2 Cd3 Cl3 109.78(6) . .
Cl2 Cd3 Cl1 107.47(6) . .
Cl3 Cd3 Cl1 113.96(6) . .
Cl2 Cd3 Cl4 113.95(6) . .
Cl3 Cd3 Cl4 105.40(7) . .
Cl1 Cd3 Cl4 106.39(6) . .
O1W Eu1 O3W 103.15(15) . .
O1W Eu1 O1 82.46(13) . .
O3W Eu1 O1 147.10(13) . .
O1W Eu1 O2 144.44(12) . .
O3W Eu1 O2 76.67(12) . .
O1 Eu1 O2 80.37(11) . .
O1W Eu1 O5W 145.80(14) . .
O3W Eu1 O5W 88.14(16) . .
O1 Eu1 O5W 105.45(13) . .
O2 Eu1 O5W 69.33(13) . .
O1W Eu1 O7W 72.28(14) . .
O3W Eu1 O7W 74.80(15) . .
O1 Eu1 O7W 76.28(13) . .
O2 Eu1 O7W 73.50(13) . .
O5W Eu1 O7W 141.77(14) . .
O1W Eu1 O5 73.11(12) . 2_576
O3W Eu1 O5 71.80(12) . 2_576
O1 Eu1 O5 139.20(11) . 2_576
O2 Eu1 O5 136.48(11) . 2_576
O5W Eu1 O5 80.28(12) . 2_576
O7W Eu1 O5 123.87(12) . 2_576
O1W Eu1 O4W 80.17(14) . .
O3W Eu1 O4W 142.05(13) . .
O1 Eu1 O4W 70.68(12) . .
O2 Eu1 O4W 122.10(12) . .
O5W Eu1 O4W 71.75(14) . .
O7W Eu1 O4W 139.21(14) . .
O5 Eu1 O4W 73.26(11) 2_576 .
O2W Eu2 O9W 103.48(16) . .
O2W Eu2 O13 147.12(13) . .
O9W Eu2 O13 81.95(13) . .
O2W Eu2 O12 77.98(13) . .
O9W Eu2 O12 143.74(13) . .
O13 Eu2 O12 79.11(12) . .
O2W Eu2 Cl8 86.06(17) . .
O9W Eu2 Cl8 146.47(15) . .
O13 Eu2 Cl8 107.42(14) . .
O12 Eu2 Cl8 69.39(13) . .
O2W Eu2 O9 72.08(12) . 2_465
O9W Eu2 O9 73.46(12) . 2_465
O13 Eu2 O9 138.89(12) . 2_465
O12 Eu2 O9 137.78(12) . 2_465
Cl8 Eu2 O9 79.36(13) . 2_465
O2W Eu2 O8W 142.00(13) . .
O9W Eu2 O8W 80.28(16) . .
O13 Eu2 O8W 70.71(13) . .
O12 Eu2 O8W 121.07(12) . .
Cl8 Eu2 O8W 73.19(15) . .
O9 Eu2 O8W 73.00(12) 2_465 .
O2W Eu2 O6W 75.98(15) . .
O9W Eu2 O6W 72.02(14) . .
O13 Eu2 O6W 75.05(14) . .
O12 Eu2 O6W 73.34(13) . .
Cl8 Eu2 O6W 141.21(14) . .
O9 Eu2 O6W 124.99(12) 2_465 .
O8W Eu2 O6W 138.36(15) . .
O1 C1 N1 125.5(4) . .
O1 C1 N2 125.9(5) . .
N1 C1 N2 108.6(4) . .
N1 C2 N3 114.5(4) . .
N1 C2 C3 103.3(4) . .
N3 C2 C3 102.0(4) . .
N1 C2 H2 112.1 . .
N3 C2 H2 112.1 . .
C3 C2 H2 112.1 . .
N4 C3 N2 114.0(4) . .
N4 C3 C2 105.0(4) . .
N2 C3 C2 102.4(4) . .
N4 C3 H3 111.7 . .
N2 C3 H3 111.7 . .
C2 C3 H3 111.7 . .
O8 C4 N3 124.4(5) . .
O8 C4 N4 127.0(5) . .
N3 C4 N4 108.5(4) . .
N5 C5 N2 113.1(4) . .
N5 C5 H5A 109.0 . .
N2 C5 H5A 109.0 . .
N5 C5 H5B 109.0 . .
N2 C5 H5B 109.0 . .
H5A C5 H5B 107.8 . .
N7 C6 N4 114.1(4) . .
N7 C6 H6A 108.7 . .
N4 C6 H6A 108.7 . .
N7 C6 H6B 108.7 . .
N4 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
O2 C7 N6 126.0(4) . .
O2 C7 N5 124.9(4) . .
N6 C7 N5 109.1(4) . .
N5 C8 N7 114.5(4) . .
N5 C8 C9 103.1(3) . .
N7 C8 C9 103.3(4) . .
N5 C8 H8 111.8 . .
N7 C8 H8 111.8 . .
C9 C8 H8 111.8 . .
N6 C9 N8 115.7(4) . .
N6 C9 C8 103.3(4) . .
N8 C9 C8 102.9(4) . .
N6 C9 H9 111.4 . .
N8 C9 H9 111.4 . .
C8 C9 H9 111.4 . .
O9 C10 N7 125.9(4) . .
O9 C10 N8 124.3(4) . .
N7 C10 N8 109.8(4) . .
N9 C11 N6 112.8(4) . .
N9 C11 H11A 109.0 . .
N6 C11 H11A 109.0 . .
N9 C11 H11B 109.0 . .
N6 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
N11 C12 N8 113.2(4) . .
N11 C12 H12A 108.9 . .
N8 C12 H12A 108.9 . .
N11 C12 H12B 108.9 . .
N8 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
O3 C13 N9 127.1(5) . .
O3 C13 N10 125.2(5) . .
N9 C13 N10 107.7(4) . .
N9 C14 N11 114.1(4) . .
N9 C14 C15 103.1(4) . .
N11 C14 C15 102.1(4) . .
N9 C14 H14 112.3 . .
N11 C14 H14 112.3 . .
C15 C14 H14 112.3 . .
N12 C15 N10 114.5(4) . .
N12 C15 C14 104.5(4) . .
N10 C15 C14 103.3(4) . .
N12 C15 H15 111.3 . .
N10 C15 H15 111.3 . .
C14 C15 H15 111.3 . .
O10 C16 N12 126.0(5) . .
O10 C16 N11 125.8(5) . .
N12 C16 N11 108.2(4) . .
N13 C17 N10 114.0(4) . .
N13 C17 H17A 108.8 . .
N10 C17 H17A 108.8 . .
N13 C17 H17B 108.8 . .
N10 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
N12 C18 N15 113.2(4) . .
N12 C18 H18A 108.9 . .
N15 C18 H18A 108.9 . .
N12 C18 H18B 108.9 . .
N15 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
O4 C19 N14 126.3(5) . .
O4 C19 N13 126.1(5) . .
N14 C19 N13 107.6(4) . .
N13 C20 N15 114.3(4) . .
N13 C20 C21 103.5(4) . .
N15 C20 C21 103.0(4) . .
N13 C20 H20 111.8 . .
N15 C20 H20 111.8 . .
C21 C20 H20 111.8 . .
N14 C21 N16 114.5(4) . .
N14 C21 C20 103.6(4) . .
N16 C21 C20 103.2(4) . .
N14 C21 H21 111.6 . .
N16 C21 H21 111.6 . .
C20 C21 H21 111.6 . .
O11 C22 N15 125.3(5) . .
O11 C22 N16 126.5(5) . .
N15 C22 N16 108.3(4) . .
N14 C23 N17 112.8(4) . .
N14 C23 H23A 109.0 . .
N17 C23 H23A 109.0 . .
N14 C23 H23B 109.0 . .
N17 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
N16 C24 N19 112.3(4) . .
N16 C24 H24A 109.1 . .
N19 C24 H24A 109.1 . .
N16 C24 H24B 109.1 . .
N19 C24 H24B 109.1 . .
H24A C24 H24B 107.9 . .
O5 C25 N17 126.0(4) . .
O5 C25 N18 125.1(4) . .
N17 C25 N18 108.8(4) . .
N17 C26 N19 114.5(4) . .
N17 C26 C27 103.9(4) . .
N19 C26 C27 102.7(4) . .
N17 C26 H26 111.7 . .
N19 C26 H26 111.7 . .
C27 C26 H26 111.7 . .
N20 C27 N18 114.4(4) . .
N20 C27 C26 103.5(4) . .
N18 C27 C26 102.5(4) . .
N20 C27 H27 111.9 . .
N18 C27 H27 111.9 . .
C26 C27 H27 111.9 . .
O12 C28 N20 125.6(4) . .
O12 C28 N19 125.4(4) . .
N20 C28 N19 108.9(4) . .
N18 C29 N21 114.1(4) . .
N18 C29 H29A 108.7 . .
N21 C29 H29A 108.7 . .
N18 C29 H29B 108.7 . .
N21 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
N20 C30 N23 113.3(4) . .
N20 C30 H30A 108.9 . .
N23 C30 H30A 108.9 . .
N20 C30 H30B 108.9 . .
N23 C30 H30B 108.9 . .
H30A C30 H30B 107.7 . .
O6 C31 N22 125.3(5) . .
O6 C31 N21 126.7(4) . .
N22 C31 N21 108.0(4) . .
N21 C32 N23 114.4(4) . .
N21 C32 C33 102.6(4) . .
N23 C32 C33 103.0(4) . .
N21 C32 H32 112.0 . .
N23 C32 H32 112.0 . .
C33 C32 H32 112.0 . .
N22 C33 N24 113.9(4) . .
N22 C33 C32 104.1(4) . .
N24 C33 C32 102.6(4) . .
N22 C33 H33 111.9 . .
N24 C33 H33 111.9 . .
C32 C33 H33 111.9 . .
O13 C34 N24 125.4(4) . .
O13 C34 N23 125.1(5) . .
N24 C34 N23 109.5(4) . .
N22 C35 N25 113.3(4) . .
N22 C35 H35A 108.9 . .
N25 C35 H35A 108.9 . .
N22 C35 H35B 108.9 . .
N25 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
N24 C36 N27 113.9(4) . .
N24 C36 H36A 108.8 . .
N27 C36 H36A 108.8 . .
N24 C36 H36B 108.8 . .
N27 C36 H36B 108.8 . .
H36A C36 H36B 107.7 . .
O7 C37 N26 127.2(5) . .
O7 C37 N25 124.2(4) . .
N26 C37 N25 108.6(4) . .
N27 C38 N25 114.1(4) . .
N27 C38 C39 104.1(4) . .
N25 C38 C39 102.8(4) . .
N27 C38 H38 111.7 . .
N25 C38 H38 111.7 . .
C39 C38 H38 111.7 . .
N26 C39 N28 114.5(4) . .
N26 C39 C38 103.7(4) . .
N28 C39 C38 102.4(4) . .
N26 C39 H39 111.9 . .
N28 C39 H39 111.9 . .
C38 C39 H39 111.9 . .
O14 C40 N27 125.4(5) . .
O14 C40 N28 125.4(5) . .
N27 C40 N28 109.2(4) . .
N1 C41 N26 112.0(4) . .
N1 C41 H41A 109.2 . .
N26 C41 H41A 109.2 . .
N1 C41 H41B 109.2 . .
N26 C41 H41B 109.2 . .
H41A C41 H41B 107.9 . .
N3 C42 N28 113.7(4) . .
N3 C42 H42A 108.8 . .
N28 C42 H42A 108.8 . .
N3 C42 H42B 108.8 . .
N28 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
C1 N1 C2 113.1(4) . .
C1 N1 C41 122.5(4) . .
C2 N1 C41 123.1(4) . .
C1 N2 C5 122.7(4) . .
C1 N2 C3 112.5(4) . .
C5 N2 C3 124.7(4) . .
C4 N3 C42 121.9(4) . .
C4 N3 C2 113.2(4) . .
C42 N3 C2 122.7(4) . .
C4 N4 C6 122.5(4) . .
C4 N4 C3 111.3(4) . .
C6 N4 C3 124.9(4) . .
C7 N5 C5 123.5(4) . .
C7 N5 C8 112.0(4) . .
C5 N5 C8 123.0(4) . .
C7 N6 C9 112.4(4) . .
C7 N6 C11 120.8(4) . .
C9 N6 C11 124.0(4) . .
C10 N7 C6 125.6(4) . .
C10 N7 C8 111.5(4) . .
C6 N7 C8 122.6(4) . .
C10 N8 C9 112.2(4) . .
C10 N8 C12 124.6(4) . .
C9 N8 C12 122.6(4) . .
C13 N9 C11 122.1(4) . .
C13 N9 C14 113.1(4) . .
C11 N9 C14 123.2(4) . .
C13 N10 C17 122.1(4) . .
C13 N10 C15 112.5(4) . .
C17 N10 C15 124.1(4) . .
C16 N11 C12 121.8(4) . .
C16 N11 C14 112.8(4) . .
C12 N11 C14 123.5(4) . .
C16 N12 C18 121.4(4) . .
C16 N12 C15 112.3(4) . .
C18 N12 C15 122.4(4) . .
C19 N13 C17 120.9(4) . .
C19 N13 C20 112.4(4) . .
C17 N13 C20 122.4(4) . .
C19 N14 C21 112.6(4) . .
C19 N14 C23 121.5(4) . .
C21 N14 C23 123.7(4) . .
C22 N15 C20 113.0(4) . .
C22 N15 C18 122.9(4) . .
C20 N15 C18 122.6(4) . .
C22 N16 C24 122.8(4) . .
C22 N16 C21 112.3(4) . .
C24 N16 C21 122.7(4) . .
C25 N17 C26 112.5(4) . .
C25 N17 C23 123.7(4) . .
C26 N17 C23 123.1(4) . .
C25 N18 C29 123.8(4) . .
C25 N18 C27 112.1(4) . .
C29 N18 C27 124.0(4) . .
C28 N19 C24 120.8(4) . .
C28 N19 C26 112.1(4) . .
C24 N19 C26 124.0(4) . .
C28 N20 C30 123.0(4) . .
C28 N20 C27 112.8(4) . .
C30 N20 C27 123.3(4) . .
C31 N21 C32 112.7(4) . .
C31 N21 C29 121.8(4) . .
C32 N21 C29 124.2(4) . .
C31 N22 C33 112.5(4) . .
C31 N22 C35 121.2(4) . .
C33 N22 C35 124.1(4) . .
C34 N23 C30 122.9(4) . .
C34 N23 C32 112.7(4) . .
C30 N23 C32 124.3(4) . .
C34 N24 C36 122.3(4) . .
C34 N24 C33 112.2(4) . .
C36 N24 C33 123.0(4) . .
C37 N25 C35 120.5(4) . .
C37 N25 C38 111.2(4) . .
C35 N25 C38 121.7(4) . .
C37 N26 C39 112.7(4) . .
C37 N26 C41 121.9(4) . .
C39 N26 C41 122.0(4) . .
C40 N27 C36 123.5(4) . .
C40 N27 C38 111.6(4) . .
C36 N27 C38 122.5(4) . .
C40 N28 C42 121.8(4) . .
C40 N28 C39 112.2(4) . .
C42 N28 C39 122.0(4) . .
C1 O1 Eu1 154.0(3) . .
C7 O2 Eu1 157.9(3) . .
C25 O5 Eu1 144.7(3) . 2_576
C10 O9 Eu2 144.1(3) . 2_465
C28 O12 Eu2 159.3(3) . .
C34 O13 Eu2 153.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Eu1 2.349(4) .
O2W Eu2 2.353(4) .
O3W Eu1 2.351(4) .
O4W Eu1 2.454(3) .
O5W Eu1 2.403(4) .
O6W Eu2 2.441(4) .
O7W Eu1 2.427(4) .
O8W Eu2 2.432(4) .
O9W Eu2 2.358(4) .
Cl1 Cd3 2.4526(19) .
Cl2 Cd3 2.4360(16) .
Cl3 Cd3 2.4480(19) .
Cl4 Cd3 2.4564(16) .
Cl7 Cl7' 2.352(18) .
Cl7 Cl7' 2.352(18) 2_476
Cl8 Eu2 2.406(4) .
Eu1 O1 2.359(3) .
Eu1 O2 2.401(3) .
Eu1 O5 2.438(3) 2_576
Eu2 O13 2.365(4) .
Eu2 O12 2.390(3) .
Eu2 O9 2.420(3) 2_465
C1 O1 1.232(6) .
C1 N1 1.341(6) .
C1 N2 1.358(6) .
C2 N1 1.436(6) .
C2 N3 1.447(6) .
C2 C3 1.552(7) .
C2 H2 0.9900 .
C3 N4 1.441(6) .
C3 N2 1.450(6) .
C3 H3 0.9900 .
C4 O8 1.217(6) .
C4 N3 1.369(6) .
C4 N4 1.372(6) .
C5 N5 1.430(6) .
C5 N2 1.443(6) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.417(6) .
C6 N4 1.439(6) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.232(5) .
C7 N6 1.352(6) .
C7 N5 1.359(6) .
C8 N5 1.444(6) .
C8 N7 1.453(6) .
C8 C9 1.550(7) .
C8 H8 0.9900 .
C9 N6 1.436(6) .
C9 N8 1.441(6) .
C9 H9 0.9900 .
C10 O9 1.255(6) .
C10 N7 1.345(6) .
C10 N8 1.354(6) .
C11 N9 1.444(6) .
C11 N6 1.452(6) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.438(6) .
C12 N8 1.453(6) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.213(6) .
C13 N9 1.365(6) .
C13 N10 1.366(6) .
C14 N9 1.446(6) .
C14 N11 1.453(6) .
C14 C15 1.541(7) .
C14 H14 0.9900 .
C15 N12 1.440(6) .
C15 N10 1.457(6) .
C15 H15 0.9900 .
C16 O10 1.209(6) .
C16 N12 1.353(6) .
C16 N11 1.372(6) .
C17 N13 1.429(7) .
C17 N10 1.443(6) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N12 1.429(6) .
C18 N15 1.463(6) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.212(6) .
C19 N14 1.380(6) .
C19 N13 1.381(6) .
C20 N13 1.441(6) .
C20 N15 1.453(6) .
C20 C21 1.552(7) .
C20 H20 0.9900 .
C21 N14 1.436(6) .
C21 N16 1.455(6) .
C21 H21 0.9900 .
C22 O11 1.204(6) .
C22 N15 1.360(7) .
C22 N16 1.372(6) .
C23 N14 1.449(6) .
C23 N17 1.451(6) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.440(7) .
C24 N19 1.458(6) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.231(6) .
C25 N17 1.342(6) .
C25 N18 1.357(6) .
C26 N17 1.434(6) .
C26 N19 1.472(6) .
C26 C27 1.534(7) .
C26 H26 0.9900 .
C27 N20 1.450(6) .
C27 N18 1.451(6) .
C27 H27 0.9900 .
C28 O12 1.222(5) .
C28 N20 1.348(6) .
C28 N19 1.351(6) .
C29 N18 1.422(6) .
C29 N21 1.446(6) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N20 1.430(6) .
C30 N23 1.438(6) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.211(6) .
C31 N22 1.368(6) .
C31 N21 1.369(6) .
C32 N21 1.427(6) .
C32 N23 1.456(6) .
C32 C33 1.561(6) .
C32 H32 0.9900 .
C33 N22 1.412(6) .
C33 N24 1.483(6) .
C33 H33 0.9900 .
C34 O13 1.232(6) .
C34 N24 1.346(6) .
C34 N23 1.365(6) .
C35 N22 1.447(6) .
C35 N25 1.454(6) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N24 1.430(6) .
C36 N27 1.434(6) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.209(6) .
C37 N26 1.360(6) .
C37 N25 1.361(6) .
C38 N27 1.455(6) .
C38 N25 1.460(6) .
C38 C39 1.546(6) .
C38 H38 0.9900 .
C39 N26 1.424(6) .
C39 N28 1.464(6) .
C39 H39 0.9900 .
C40 O14 1.220(6) .
C40 N27 1.359(6) .
C40 N28 1.361(6) .
C41 N1 1.455(6) .
C41 N26 1.455(6) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N3 1.442(6) .
C42 N28 1.446(6) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O5 Eu1 2.438(3) 2_576
O9 Eu2 2.420(3) 2_465
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 -0.021 -0.021 0.479 430 158 ' '
2 -0.042 0.011 0.000 1344 475 ' '
3 0.475 0.672 0.912 5 0 ' '
4 0.525 0.328 0.088 5 1 ' '
