#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:08:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179441 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/38/4333842.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_4333842
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 H50 Eu N28 O18, 2(Cd Cl4), H3 O, 46(H2 O)'
_chemical_formula_sum            'C42 H145 Cd2 Cl8 Eu N28 O65'
_chemical_formula_weight         2743.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.183(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.850(3)
_cell_length_b                   16.902(3)
_cell_length_c                   29.052(4)
_cell_measurement_temperature    223(2)
_cell_volume                     8240(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            65885
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  0.7998
_exptl_absorpt_correction_T_min  0.7205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_description       prism
_exptl_crystal_F_000             5632
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         3.763
_refine_diff_density_min         -3.172
_refine_diff_density_rms         0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         14441
_refine_ls_number_restraints     1327
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1658
_refine_ls_R_factor_gt           0.1526
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1714P)²+631.9181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3865
_refine_ls_wR_factor_ref         0.3943
_reflns_number_gt                11590
_reflns_number_total             14441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302145j_si_001_12.cif
_cod_data_source_block           p06'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4333842
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O6W O 0.3247(16) 0.2373(16) 0.7770(9) 0.099(7) Uani 1 1 d U
O1W O 0.2651(9) 0.5183(9) 0.7998(5) 0.042(3) Uani 1 1 d U
O2W O 0.4993(9) 0.5178(9) 0.8951(5) 0.045(3) Uani 1 1 d U
O3W O 0.3344(10) 0.3588(10) 0.8382(6) 0.051(4) Uani 1 1 d U
O4W O 0.3408(11) 0.4715(10) 0.9040(6) 0.057(4) Uani 1 1 d U
Eu1 Eu 0.39745(5) 0.48736(5) 0.83240(3) 0.0231(3) Uani 1 1 d .
Cl1 Cl 0.6413(3) 0.2385(3) 1.02604(17) 0.0417(12) Uani 1 1 d .
Cl2 Cl 0.7542(4) 0.0967(4) 0.93995(19) 0.0487(13) Uani 1 1 d .
Cl3 Cl 0.8890(3) 0.2232(4) 1.0364(2) 0.0549(15) Uani 1 1 d .
Cl4 Cl 0.7621(5) 0.3284(5) 0.9325(3) 0.090(3) Uani 1 1 d .
Cl5 Cl 0.7487(4) -0.1494(5) 0.7598(2) 0.0658(19) Uani 1 1 d .
Cl6 Cl 0.8817(3) -0.0862(3) 0.8746(2) 0.0458(12) Uani 1 1 d .
Cl7 Cl 0.7243(3) 0.0668(3) 0.8040(2) 0.0497(13) Uani 1 1 d .
Cl8 Cl 0.6480(3) -0.1224(3) 0.87789(16) 0.0403(11) Uani 1 1 d .
Cd1 Cd 0.76421(9) 0.21475(10) 0.98701(5) 0.0421(4) Uani 1 1 d .
Cd2 Cd 0.74961(8) -0.06875(9) 0.83066(5) 0.0366(4) Uani 1 1 d .
C1 C 0.5319(10) 0.3288(10) 0.8290(6) 0.0263(6) Uani 1 1 d U
C2 C 0.5896(11) 0.2025(10) 0.8359(6) 0.0264(6) Uani 1 1 d U
H2 H 0.6450 0.1937 0.8493 0.032 Uiso 1 1 calc R
C3 C 0.5879(11) 0.2317(10) 0.7854(6) 0.0262(6) Uani 1 1 d U
H3 H 0.6412 0.2320 0.7736 0.031 Uiso 1 1 calc R
C4 C 0.5130(10) 0.1135(10) 0.7943(6) 0.0264(7) Uani 1 1 d U
C5 C 0.5409(10) 0.3615(10) 0.7475(6) 0.0258(6) Uani 1 1 d U
H5A H 0.5848 0.3548 0.7279 0.031 Uiso 1 1 calc R
H5B H 0.5420 0.4163 0.7586 0.031 Uiso 1 1 calc R
C6 C 0.5198(10) 0.1644(10) 0.7119(6) 0.0260(6) Uani 1 1 d U
H6A H 0.5673 0.1819 0.6976 0.031 Uiso 1 1 calc R
H6B H 0.5109 0.1085 0.7041 0.031 Uiso 1 1 calc R
C7 C 0.3954(10) 0.3855(10) 0.7259(6) 0.0255(7) Uani 1 1 d U
C8 C 0.4584(10) 0.2934(10) 0.6805(6) 0.0256(6) Uani 1 1 d U
H8 H 0.5003 0.3024 0.6593 0.031 Uiso 1 1 calc R
C9 C 0.3726(10) 0.3135(10) 0.6577(6) 0.0255(6) Uani 1 1 d U
H9 H 0.3735 0.3399 0.6273 0.031 Uiso 1 1 calc R
C10 C 0.3778(10) 0.1790(10) 0.6755(6) 0.0255(7) Uani 1 1 d U
C11 C 0.2714(10) 0.4160(10) 0.6796(6) 0.0257(6) Uani 1 1 d U
H11A H 0.2726 0.4609 0.7009 0.031 Uiso 1 1 calc R
H11B H 0.2747 0.4365 0.6483 0.031 Uiso 1 1 calc R
C12 C 0.2632(10) 0.2225(10) 0.6247(6) 0.0256(6) Uani 1 1 d U
H12A H 0.2611 0.1659 0.6173 0.031 Uiso 1 1 calc R
H12B H 0.2670 0.2514 0.5957 0.031 Uiso 1 1 calc R
C13 C 0.1460(10) 0.3825(10) 0.7130(6) 0.0259(6) Uani 1 1 d U
C14 C 0.1607(10) 0.3262(10) 0.6432(6) 0.0258(6) Uani 1 1 d U
H14 H 0.1662 0.3516 0.6129 0.031 Uiso 1 1 calc R
C15 C 0.0732(10) 0.3182(10) 0.6520(6) 0.0259(6) Uani 1 1 d U
H15 H 0.0365 0.3475 0.6295 0.031 Uiso 1 1 calc R
C16 C 0.1266(10) 0.1924(10) 0.6452(6) 0.0258(6) Uani 1 1 d U
C17 C -0.0018(10) 0.3714(10) 0.7202(6) 0.0263(6) Uani 1 1 d U
H17A H 0.0085 0.4163 0.7413 0.032 Uiso 1 1 calc R
H17B H -0.0406 0.3884 0.6951 0.032 Uiso 1 1 calc R
C18 C -0.0187(10) 0.2000(10) 0.6524(6) 0.0262(6) Uani 1 1 d U
H18A H -0.0580 0.2363 0.6370 0.031 Uiso 1 1 calc R
H18B H -0.0220 0.1498 0.6354 0.031 Uiso 1 1 calc R
C19 C -0.0489(10) 0.3164(10) 0.7896(6) 0.0268(6) Uani 1 1 d U
C20 C -0.0820(11) 0.2454(10) 0.7230(6) 0.0266(6) Uani 1 1 d U
H20 H -0.1293 0.2653 0.7038 0.032 Uiso 1 1 calc R
C21 C -0.1054(11) 0.1971(10) 0.7667(6) 0.0269(6) Uani 1 1 d U
H21 H -0.1617 0.1796 0.7634 0.032 Uiso 1 1 calc R
C22 C -0.0202(10) 0.1218(10) 0.7251(6) 0.0268(6) Uani 1 1 d U
C23 C -0.1230(11) 0.2507(11) 0.8476(6) 0.0273(6) Uani 1 1 d U
H23A H -0.1770 0.2285 0.8439 0.033 Uiso 1 1 calc R
H23B H -0.1269 0.3049 0.8592 0.033 Uiso 1 1 calc R
C24 C -0.0550(11) 0.0676(10) 0.7999(6) 0.0273(6) Uani 1 1 d U
H24A H -0.0263 0.0220 0.7888 0.033 Uiso 1 1 calc R
H24B H -0.1111 0.0525 0.8003 0.033 Uiso 1 1 calc R
C25 C -0.0225(11) 0.2362(11) 0.9154(6) 0.0278(7) Uani 1 1 d U
C26 C -0.0706(11) 0.1177(10) 0.8808(6) 0.0276(6) Uani 1 1 d U
H26 H -0.1244 0.0937 0.8795 0.033 Uiso 1 1 calc R
C27 C -0.0213(11) 0.0991(11) 0.9262(6) 0.0278(6) Uani 1 1 d U
H27 H -0.0552 0.0758 0.9488 0.033 Uiso 1 1 calc R
C28 C 0.0350(11) 0.0336(11) 0.8668(6) 0.0276(7) Uani 1 1 d U
C29 C 0.0656(7) 0.1998(10) 0.9830(5) 0.0280(6) Uani 1 1 d DU
H29A H 0.0738 0.2572 0.9824 0.034 Uiso 1 1 calc R
H29B H 0.0408 0.1870 1.0113 0.034 Uiso 1 1 calc R
C30 C 0.0799(11) -0.0084(11) 0.9455(6) 0.0279(6) Uani 1 1 d U
H30A H 0.0485 -0.0197 0.9715 0.033 Uiso 1 1 calc R
H30B H 0.0889 -0.0587 0.9300 0.033 Uiso 1 1 calc R
C31 C 0.2013(11) 0.2116(11) 0.9867(6) 0.0281(7) Uani 1 1 d U
C32 C 0.1644(11) 0.0838(11) 0.9998(6) 0.0281(6) Uani 1 1 d U
H32 H 0.1392 0.0682 1.0279 0.034 Uiso 1 1 calc R
C33 C 0.2579(11) 0.0914(10) 1.0084(6) 0.0280(6) Uani 1 1 d U
H33 H 0.2758 0.0786 1.0409 0.034 Uiso 1 1 calc R
C34 C 0.2286(11) -0.0087(11) 0.9542(6) 0.0279(7) Uani 1 1 d U
C35 C 0.3534(11) 0.2096(11) 1.0093(6) 0.0281(6) Uani 1 1 d U
H35A H 0.3469 0.2669 1.0124 0.034 Uiso 1 1 calc R
H35B H 0.3770 0.1893 1.0391 0.034 Uiso 1 1 calc R
C36 C 0.3646(10) 0.0055(10) 0.9840(6) 0.0277(6) Uani 1 1 d U
H36A H 0.3650 -0.0489 0.9723 0.033 Uiso 1 1 calc R
H36B H 0.3805 0.0031 1.0173 0.033 Uiso 1 1 calc R
C37 C 0.4344(11) 0.2534(11) 0.9496(6) 0.0277(6) Uani 1 1 d U
C38 C 0.4594(11) 0.1300(10) 0.9788(6) 0.0277(6) Uani 1 1 d U
H38 H 0.4869 0.1260 1.0103 0.033 Uiso 1 1 calc R
C39 C 0.5196(11) 0.1458(10) 0.9423(6) 0.0275(6) Uani 1 1 d U
H39 H 0.5757 0.1422 0.9557 0.033 Uiso 1 1 calc R
C40 C 0.4504(11) 0.0291(10) 0.9202(6) 0.0275(6) Uani 1 1 d U
C41 C 0.5529(11) 0.2768(10) 0.9084(6) 0.0269(6) Uani 1 1 d U
H41A H 0.6067 0.2664 0.9229 0.032 Uiso 1 1 calc R
H41B H 0.5390 0.3314 0.9157 0.032 Uiso 1 1 calc R
C42 C 0.5536(11) 0.0725(10) 0.8718(6) 0.0269(6) Uani 1 1 d U
H42A H 0.6090 0.0727 0.8854 0.032 Uiso 1 1 calc R
H42B H 0.5423 0.0200 0.8586 0.032 Uiso 1 1 calc R
N1 N 0.5529(9) 0.2685(9) 0.8588(5) 0.0265(6) Uani 1 1 d U
N2 N 0.5527(9) 0.3094(9) 0.7863(5) 0.0261(6) Uani 1 1 d U
N3 N 0.5447(9) 0.1310(9) 0.8350(5) 0.0265(6) Uani 1 1 d U
N4 N 0.5339(9) 0.1725(9) 0.7623(5) 0.0262(6) Uani 1 1 d U
N5 N 0.4654(9) 0.3469(9) 0.7201(5) 0.0256(6) Uani 1 1 d U
N6 N 0.3390(9) 0.3640(8) 0.6922(5) 0.0255(6) Uani 1 1 d U
N7 N 0.4515(9) 0.2103(9) 0.6932(5) 0.0258(6) Uani 1 1 d U
N8 N 0.3324(9) 0.2374(9) 0.6543(5) 0.0254(6) Uani 1 1 d U
N9 N 0.1997(9) 0.3740(8) 0.6815(5) 0.0257(6) Uani 1 1 d U
N10 N 0.0741(9) 0.3486(9) 0.7006(5) 0.0260(6) Uani 1 1 d U
N11 N 0.1899(9) 0.2447(9) 0.6436(5) 0.0257(6) Uani 1 1 d U
N12 N 0.0614(9) 0.2335(9) 0.6507(5) 0.0260(6) Uani 1 1 d U
N13 N -0.0344(9) 0.3081(9) 0.7445(5) 0.0265(6) Uani 1 1 d U
N14 N -0.0904(9) 0.2525(9) 0.8027(5) 0.0271(6) Uani 1 1 d U
N15 N -0.0383(9) 0.1864(9) 0.6992(5) 0.0265(6) Uani 1 1 d U
N16 N -0.0499(9) 0.1305(9) 0.7684(5) 0.0270(6) Uani 1 1 d U
N17 N -0.0739(9) 0.2035(9) 0.8818(5) 0.0276(6) Uani 1 1 d U
N18 N 0.0121(8) 0.1770(9) 0.9433(4) 0.0280(6) Uani 1 1 d DU
N19 N -0.0235(9) 0.0851(9) 0.8461(5) 0.0275(6) Uani 1 1 d U
N20 N 0.0340(9) 0.0438(9) 0.9131(5) 0.0278(6) Uani 1 1 d U
N21 N 0.1423(7) 0.1606(8) 0.9842(5) 0.0281(6) Uani 1 1 d DU
N22 N 0.2743(9) 0.1733(9) 0.9988(5) 0.0281(6) Uani 1 1 d U
N23 N 0.1555(9) 0.0237(9) 0.9632(5) 0.0280(6) Uani 1 1 d U
N24 N 0.2868(9) 0.0332(9) 0.9780(5) 0.0279(6) Uani 1 1 d U
N25 N 0.4063(9) 0.1945(9) 0.9751(5) 0.0278(6) Uani 1 1 d U
N26 N 0.4981(9) 0.2243(9) 0.9275(5) 0.0274(6) Uani 1 1 d U
N27 N 0.4254(9) 0.0504(9) 0.9622(5) 0.0276(6) Uani 1 1 d U
N28 N 0.5002(9) 0.0869(9) 0.9090(5) 0.0273(6) Uani 1 1 d U
O1 O 0.5020(8) 0.3946(8) 0.8379(4) 0.032(3) Uani 1 1 d U
O2 O 0.3874(7) 0.4324(6) 0.7571(4) 0.022(2) Uani 1 1 d U
O3 O 0.1566(8) 0.4212(8) 0.7508(4) 0.033(3) Uani 1 1 d U
O4 O -0.0295(9) 0.3756(9) 0.8141(5) 0.043(3) Uani 1 1 d U
O5 O -0.0107(9) 0.3070(9) 0.9206(5) 0.045(3) Uani 1 1 d U
O6 O 0.1982(11) 0.2849(11) 0.9767(6) 0.059(4) Uani 1 1 d U
O7 O 0.4067(11) 0.3189(11) 0.9451(6) 0.058(4) Uani 1 1 d U
O8 O 0.4764(9) 0.0525(9) 0.7810(5) 0.041(3) Uani 1 1 d U
O9 O 0.3632(8) 0.1068(8) 0.6767(4) 0.034(3) Uani 1 1 d U
O10 O 0.1344(7) 0.1204(7) 0.6437(4) 0.029(3) Uani 1 1 d U
O11 O 0.0165(8) 0.0628(8) 0.7141(4) 0.032(3) Uani 1 1 d U
O12 O 0.0763(9) -0.0111(8) 0.8475(5) 0.040(3) Uani 1 1 d U
O13 O 0.2369(8) -0.0666(8) 0.9313(5) 0.038(3) Uani 1 1 d U
O14 O 0.4297(10) -0.0293(10) 0.8985(6) 0.052(4) Uani 1 1 d U
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
O1 Eu1 O2 78.0(4) . .
O1 Eu1 O4W 102.9(5) . .
O2 Eu1 O4W 139.6(5) . .
O1 Eu1 O1W 146.6(5) . .
O2 Eu1 O1W 74.6(4) . .
O4W Eu1 O1W 86.4(6) . .
O1 Eu1 O10 141.4(4) . 2_556
O2 Eu1 O10 128.9(4) . 2_556
O4W Eu1 O10 74.8(5) . 2_556
O1W Eu1 O10 71.9(5) . 2_556
O1 Eu1 O11 84.7(4) . 2_556
O2 Eu1 O11 71.9(4) . 2_556
O4W Eu1 O11 148.3(5) . 2_556
O1W Eu1 O11 104.3(5) . 2_556
O10 Eu1 O11 80.3(4) 2_556 2_556
O1 Eu1 O3W 74.3(5) . .
O2 Eu1 O3W 73.7(5) . .
O4W Eu1 O3W 68.1(6) . .
O1W Eu1 O3W 80.0(5) . .
O10 Eu1 O3W 134.3(5) 2_556 .
O11 Eu1 O3W 142.6(5) 2_556 .
O1 Eu1 O2W 67.5(5) . .
O2 Eu1 O2W 139.3(5) . .
O4W Eu1 O2W 71.5(6) . .
O1W Eu1 O2W 144.5(5) . .
O10 Eu1 O2W 75.5(5) 2_556 .
O11 Eu1 O2W 83.6(5) 2_556 .
O3W Eu1 O2W 114.8(5) . .
Cl2 Cd1 Cl3 113.2(2) . .
Cl2 Cd1 Cl1 111.9(2) . .
Cl3 Cd1 Cl1 115.62(19) . .
Cl2 Cd1 Cl4 106.3(3) . .
Cl3 Cd1 Cl4 106.9(3) . .
Cl1 Cd1 Cl4 101.6(2) . .
Cl7 Cd2 Cl8 114.4(2) . .
Cl7 Cd2 Cl5 105.4(3) . .
Cl8 Cd2 Cl5 108.0(2) . .
Cl7 Cd2 Cl6 113.4(2) . .
Cl8 Cd2 Cl6 107.84(19) . .
Cl5 Cd2 Cl6 107.5(2) . .
O1 C1 N2 122.8(16) . .
O1 C1 N1 128.2(16) . .
N2 C1 N1 108.9(15) . .
N3 C2 N1 114.1(14) . .
N3 C2 C3 106.9(14) . .
N1 C2 C3 102.5(13) . .
N3 C2 H2 111.0 . .
N1 C2 H2 111.0 . .
C3 C2 H2 111.0 . .
N2 C3 N4 113.0(14) . .
N2 C3 C2 104.2(14) . .
N4 C3 C2 100.0(13) . .
N2 C3 H3 112.9 . .
N4 C3 H3 112.9 . .
C2 C3 H3 112.9 . .
O8 C4 N3 128.9(17) . .
O8 C4 N4 121.4(16) . .
N3 C4 N4 109.3(15) . .
N2 C5 N5 112.2(14) . .
N2 C5 H5A 109.2 . .
N5 C5 H5A 109.2 . .
N2 C5 H5B 109.2 . .
N5 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
N7 C6 N4 112.0(14) . .
N7 C6 H6A 109.2 . .
N4 C6 H6A 109.2 . .
N7 C6 H6B 109.2 . .
N4 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
O2 C7 N6 126.6(16) . .
O2 C7 N5 123.7(16) . .
N6 C7 N5 109.7(15) . .
N7 C8 N5 113.6(14) . .
N7 C8 C9 102.9(13) . .
N5 C8 C9 101.7(13) . .
N7 C8 H8 112.6 . .
N5 C8 H8 112.6 . .
C9 C8 H8 112.6 . .
N8 C9 N6 110.8(14) . .
N8 C9 C8 104.0(13) . .
N6 C9 C8 103.5(13) . .
N8 C9 H9 112.6 . .
N6 C9 H9 112.6 . .
C8 C9 H9 112.6 . .
O9 C10 N8 128.2(16) . .
O9 C10 N7 122.0(16) . .
N8 C10 N7 109.5(15) . .
N9 C11 N6 109.9(14) . .
N9 C11 H11A 109.7 . .
N6 C11 H11A 109.7 . .
N9 C11 H11B 109.7 . .
N6 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
N8 C12 N11 114.2(14) . .
N8 C12 H12A 108.7 . .
N11 C12 H12A 108.7 . .
N8 C12 H12B 108.7 . .
N11 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
O3 C13 N9 126.0(16) . .
O3 C13 N10 119.7(16) . .
N9 C13 N10 114.3(15) . .
N11 C14 N9 112.4(14) . .
N11 C14 C15 104.3(14) . .
N9 C14 C15 107.0(14) . .
N11 C14 H14 111.0 . .
N9 C14 H14 111.0 . .
C15 C14 H14 111.0 . .
N12 C15 N10 110.6(14) . .
N12 C15 C14 102.5(14) . .
N10 C15 C14 101.6(13) . .
N12 C15 H15 113.7 . .
N10 C15 H15 113.7 . .
C14 C15 H15 113.7 . .
O10 C16 N12 128.3(17) . .
O10 C16 N11 123.0(16) . .
N12 C16 N11 108.5(15) . .
N13 C17 N10 112.2(14) . .
N13 C17 H17A 109.2 . .
N10 C17 H17A 109.2 . .
N13 C17 H17B 109.2 . .
N10 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
N15 C18 N12 112.4(14) . .
N15 C18 H18A 109.1 . .
N12 C18 H18A 109.1 . .
N15 C18 H18B 109.1 . .
N12 C18 H18B 109.1 . .
H18A C18 H18B 107.9 . .
O4 C19 N14 126.1(17) . .
O4 C19 N13 124.7(17) . .
N14 C19 N13 109.2(15) . .
N13 C20 N15 115.2(15) . .
N13 C20 C21 101.6(13) . .
N15 C20 C21 101.6(13) . .
N13 C20 H20 112.5 . .
N15 C20 H20 112.5 . .
C21 C20 H20 112.5 . .
N14 C21 N16 114.6(14) . .
N14 C21 C20 102.2(14) . .
N16 C21 C20 102.6(14) . .
N14 C21 H21 112.2 . .
N16 C21 H21 112.2 . .
C20 C21 H21 112.2 . .
O11 C22 N15 127.3(17) . .
O11 C22 N16 123.2(16) . .
N15 C22 N16 109.5(15) . .
N14 C23 N17 112.3(14) . .
N14 C23 H23A 109.1 . .
N17 C23 H23A 109.1 . .
N14 C23 H23B 109.1 . .
N17 C23 H23B 109.1 . .
H23A C23 H23B 107.9 . .
N16 C24 N19 114.5(15) . .
N16 C24 H24A 108.6 . .
N19 C24 H24A 108.6 . .
N16 C24 H24B 108.6 . .
N19 C24 H24B 108.6 . .
H24A C24 H24B 107.6 . .
O5 C25 N17 124.9(17) . .
O5 C25 N18 125.6(17) . .
N17 C25 N18 109.5(15) . .
N19 C26 N17 114.8(15) . .
N19 C26 C27 103.5(14) . .
N17 C26 C27 102.0(14) . .
N19 C26 H26 111.9 . .
N17 C26 H26 111.9 . .
C27 C26 H26 111.9 . .
N20 C27 N18 116.0(15) . .
N20 C27 C26 103.2(14) . .
N18 C27 C26 105.4(14) . .
N20 C27 H27 110.6 . .
N18 C27 H27 110.6 . .
C26 C27 H27 110.6 . .
O12 C28 N20 127.1(17) . .
O12 C28 N19 127.0(17) . .
N20 C28 N19 105.9(15) . .
N21 C29 N18 112.7(12) . .
N21 C29 H29A 109.1 . .
N18 C29 H29A 109.1 . .
N21 C29 H29B 109.1 . .
N18 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
N23 C30 N20 113.8(15) . .
N23 C30 H30A 108.8 . .
N20 C30 H30A 108.8 . .
N23 C30 H30B 108.8 . .
N20 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
O6 C31 N21 127.7(18) . .
O6 C31 N22 121.4(17) . .
N21 C31 N22 110.7(15) . .
N21 C32 N23 113.3(14) . .
N21 C32 C33 102.0(14) . .
N23 C32 C33 101.9(14) . .
N21 C32 H32 112.9 . .
N23 C32 H32 112.9 . .
C33 C32 H32 112.9 . .
N24 C33 N22 117.2(15) . .
N24 C33 C32 103.7(14) . .
N22 C33 C32 104.7(14) . .
N24 C33 H33 110.3 . .
N22 C33 H33 110.3 . .
C32 C33 H33 110.3 . .
O13 C34 N24 126.7(17) . .
O13 C34 N23 125.1(17) . .
N24 C34 N23 108.1(15) . .
N25 C35 N22 113.2(14) . .
N25 C35 H35A 108.9 . .
N22 C35 H35A 108.9 . .
N25 C35 H35B 108.9 . .
N22 C35 H35B 108.9 . .
H35A C35 H35B 107.7 . .
N24 C36 N27 117.4(15) . .
N24 C36 H36A 108.0 . .
N27 C36 H36A 108.0 . .
N24 C36 H36B 108.0 . .
N27 C36 H36B 108.0 . .
H36A C36 H36B 107.2 . .
O7 C37 N25 125.9(18) . .
O7 C37 N26 125.6(18) . .
N25 C37 N26 108.4(15) . .
N25 C38 N27 116.2(14) . .
N25 C38 C39 105.4(14) . .
N27 C38 C39 100.7(13) . .
N25 C38 H38 111.3 . .
N27 C38 H38 111.3 . .
C39 C38 H38 111.3 . .
N28 C39 N26 114.3(14) . .
N28 C39 C38 102.9(14) . .
N26 C39 C38 101.5(14) . .
N28 C39 H39 112.4 . .
N26 C39 H39 112.4 . .
C38 C39 H39 112.4 . .
O14 C40 N28 128.5(18) . .
O14 C40 N27 125.7(18) . .
N28 C40 N27 105.8(15) . .
N26 C41 N1 112.6(14) . .
N26 C41 H41A 109.1 . .
N1 C41 H41A 109.1 . .
N26 C41 H41B 109.1 . .
N1 C41 H41B 109.1 . .
H41A C41 H41B 107.8 . .
N3 C42 N28 113.2(14) . .
N3 C42 H42A 108.9 . .
N28 C42 H42A 108.9 . .
N3 C42 H42B 108.9 . .
N28 C42 H42B 108.9 . .
H42A C42 H42B 107.8 . .
C1 N1 C41 122.4(15) . .
C1 N1 C2 112.2(14) . .
C41 N1 C2 124.3(14) . .
C1 N2 C5 122.8(15) . .
C1 N2 C3 112.1(14) . .
C5 N2 C3 125.1(14) . .
C4 N3 C2 112.7(15) . .
C4 N3 C42 121.7(15) . .
C2 N3 C42 123.0(14) . .
C4 N4 C6 123.7(14) . .
C4 N4 C3 110.9(14) . .
C6 N4 C3 123.8(14) . .
C7 N5 C8 112.6(14) . .
C7 N5 C5 124.6(14) . .
C8 N5 C5 122.6(14) . .
C7 N6 C11 120.1(14) . .
C7 N6 C9 111.3(14) . .
C11 N6 C9 121.3(14) . .
C10 N7 C6 125.4(14) . .
C10 N7 C8 111.1(14) . .
C6 N7 C8 122.0(14) . .
C10 N8 C12 123.1(15) . .
C10 N8 C9 111.9(14) . .
C12 N8 C9 123.7(14) . .
C13 N9 C11 127.0(15) . .
C13 N9 C14 106.7(14) . .
C11 N9 C14 124.9(14) . .
C13 N10 C17 124.2(14) . .
C13 N10 C15 109.0(14) . .
C17 N10 C15 120.6(13) . .
C16 N11 C12 122.2(14) . .
C16 N11 C14 109.9(14) . .
C12 N11 C14 122.7(14) . .
C16 N12 C15 114.2(15) . .
C16 N12 C18 125.2(15) . .
C15 N12 C18 120.4(14) . .
C19 N13 C17 120.7(15) . .
C19 N13 C20 110.6(14) . .
C17 N13 C20 124.5(14) . .
C19 N14 C21 112.5(15) . .
C19 N14 C23 120.7(15) . .
C21 N14 C23 126.3(15) . .
C22 N15 C18 126.5(15) . .
C22 N15 C20 113.0(14) . .
C18 N15 C20 120.4(14) . .
C22 N16 C24 123.4(15) . .
C22 N16 C21 109.3(14) . .
C24 N16 C21 121.7(15) . .
C25 N17 C26 113.3(15) . .
C25 N17 C23 123.2(15) . .
C26 N17 C23 123.3(14) . .
C25 N18 C29 118.2(14) . .
C25 N18 C27 108.4(12) . .
C29 N18 C27 133.3(14) . .
C28 N19 C24 117.4(15) . .
C28 N19 C26 110.2(14) . .
C24 N19 C26 123.6(15) . .
C28 N20 C27 114.9(15) . .
C28 N20 C30 120.6(15) . .
C27 N20 C30 123.9(15) . .
C31 N21 C32 114.1(14) . .
C31 N21 C29 111.7(14) . .
C32 N21 C29 129.5(15) . .
C31 N22 C33 108.1(14) . .
C31 N22 C35 128.0(15) . .
C33 N22 C35 123.0(15) . .
C34 N23 C30 123.7(15) . .
C34 N23 C32 111.9(14) . .
C30 N23 C32 123.3(15) . .
C34 N24 C36 121.4(15) . .
C34 N24 C33 113.8(15) . .
C36 N24 C33 121.6(15) . .
C37 N25 C38 111.1(15) . .
C37 N25 C35 121.7(15) . .
C38 N25 C35 121.5(15) . .
C37 N26 C41 120.9(15) . .
C37 N26 C39 112.0(15) . .
C41 N26 C39 122.5(15) . .
C40 N27 C36 122.0(15) . .
C40 N27 C38 112.1(14) . .
C36 N27 C38 125.3(14) . .
C40 N28 C39 117.2(15) . .
C40 N28 C42 119.3(15) . .
C39 N28 C42 119.9(14) . .
C1 O1 Eu1 152.5(12) . .
C7 O2 Eu1 159.5(11) . .
C16 O10 Eu1 152.0(12) . 2_546
C22 O11 Eu1 155.4(12) . 2_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Eu1 2.401(15) .
O2W Eu1 2.441(15) .
O3W Eu1 2.431(16) .
O4W Eu1 2.380(18) .
Eu1 O1 2.354(13) .
Eu1 O2 2.369(11) .
Eu1 O10 2.428(12) 2_556
Eu1 O11 2.429(13) 2_556
Cl1 Cd1 2.482(5) .
Cl2 Cd1 2.416(6) .
Cl3 Cd1 2.441(6) .
Cl4 Cd1 2.488(7) .
Cl5 Cd2 2.468(6) .
Cl6 Cd2 2.482(5) .
Cl7 Cd2 2.445(6) .
Cl8 Cd2 2.462(5) .
C1 O1 1.26(2) .
C1 N2 1.36(2) .
C1 N1 1.36(2) .
C2 N3 1.43(2) .
C2 N1 1.46(2) .
C2 C3 1.55(2) .
C2 H2 0.9900 .
C3 N2 1.44(2) .
C3 N4 1.47(2) .
C3 H3 0.9900 .
C4 O8 1.24(2) .
C4 N3 1.29(2) .
C4 N4 1.43(2) .
C5 N2 1.43(2) .
C5 N5 1.46(2) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.45(2) .
C6 N4 1.47(2) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.22(2) .
C7 N6 1.35(2) .
C7 N5 1.37(2) .
C8 N7 1.46(2) .
C8 N5 1.46(2) .
C8 C9 1.57(2) .
C8 H8 0.9900 .
C9 N8 1.45(2) .
C9 N6 1.47(2) .
C9 H9 0.9900 .
C10 O9 1.25(2) .
C10 N8 1.36(2) .
C10 N7 1.40(2) .
C11 N9 1.41(2) .
C11 N6 1.46(2) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.41(2) .
C12 N11 1.45(2) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.28(2) .
C13 N9 1.35(2) .
C13 N10 1.36(2) .
C14 N11 1.46(2) .
C14 N9 1.48(2) .
C14 C15 1.52(2) .
C14 H14 0.9900 .
C15 N12 1.45(2) .
C15 N10 1.50(2) .
C15 H15 0.9900 .
C16 O10 1.22(2) .
C16 N12 1.32(2) .
C16 N11 1.39(2) .
C17 N13 1.42(2) .
C17 N10 1.50(2) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.45(2) .
C18 N12 1.47(2) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.25(2) .
C19 N14 1.36(2) .
C19 N13 1.36(2) .
C20 N13 1.44(2) .
C20 N15 1.45(2) .
C20 C21 1.59(2) .
C20 H20 0.9900 .
C21 N14 1.41(2) .
C21 N16 1.46(2) .
C21 H21 0.9900 .
C22 O11 1.23(2) .
C22 N15 1.34(2) .
C22 N16 1.40(2) .
C23 N14 1.46(2) .
C23 N17 1.47(2) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.41(2) .
C24 N19 1.43(2) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.22(2) .
C25 N17 1.36(2) .
C25 N18 1.38(2) .
C26 N19 1.45(2) .
C26 N17 1.45(2) .
C26 C27 1.53(2) .
C26 H26 0.9900 .
C27 N20 1.40(2) .
C27 N18 1.50(2) .
C27 H27 0.9900 .
C28 O12 1.20(2) .
C28 N20 1.36(2) .
C28 N19 1.41(2) .
C29 N21 1.449(2) .
C29 N18 1.451(2) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N23 1.44(2) .
C30 N20 1.46(2) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.27(2) .
C31 N21 1.31(2) .
C31 N22 1.41(2) .
C32 N21 1.41(2) .
C32 N23 1.47(2) .
C32 C33 1.58(2) .
C32 H32 0.9900 .
C33 N24 1.43(2) .
C33 N22 1.44(2) .
C33 H33 0.9900 .
C34 O13 1.20(2) .
C34 N24 1.35(2) .
C34 N23 1.39(2) .
C35 N25 1.42(2) .
C35 N22 1.47(2) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N24 1.39(2) .
C36 N27 1.47(2) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.20(2) .
C37 N25 1.35(2) .
C37 N26 1.39(2) .
C38 N25 1.41(2) .
C38 N27 1.52(2) .
C38 C39 1.55(2) .
C38 H38 0.9900 .
C39 N28 1.41(2) .
C39 N26 1.43(2) .
C39 H39 0.9900 .
C40 O14 1.21(2) .
C40 N28 1.35(2) .
C40 N27 1.37(2) .
C41 N26 1.43(2) .
C41 N1 1.45(2) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N3 1.45(2) .
C42 N28 1.49(2) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O10 Eu1 2.428(12) 2_546
O11 Eu1 2.429(13) 2_546
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 -0.005 0.500 0.000 1198 924 ' '
2 0.006 1.000 0.500 1198 912 ' '
