#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:08:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179441 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/38/4333840.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_4333840
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 H62 N28 O24 Sm2, CdCl4, 4Cl, 34(H2 O)'
_chemical_formula_sum            'C42 H130 Cd Cl8 N28 O58 Sm2'
_chemical_formula_weight         2652.44
_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                97.602(5)
_cell_angle_beta                 112.930(5)
_cell_angle_gamma                111.329(4)
_cell_formula_units_Z            2
_cell_length_a                   17.026(4)
_cell_length_b                   17.314(4)
_cell_length_c                   20.278(7)
_cell_measurement_temperature    223(2)
_cell_volume                     4860(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       20
_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       -24
_diffrn_reflns_number            51739
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.745
_exptl_absorpt_correction_T_max  0.7676
_exptl_absorpt_correction_T_min  0.6897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       prism
_exptl_crystal_F_000             2700
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         2.828
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         16981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0475
_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)+(0.0873P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                13247
_reflns_number_total             16981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302145j_si_001_10.cif
_cod_data_source_block           p05
_cod_database_code               4333840
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
Cl8 Cl 0.9198(2) 0.6146(3) 0.4970(2) 0.0998(13) Uani 0.827(5) 1 d P A 1
Cl9 Cl 0.7713(2) 0.7347(2) 0.3708(2) 0.0588(10) Uani 0.50 1 d P B 1
Cl10 Cl 0.7478(11) 0.6187(10) 0.5105(8) 0.081(5) Uani 0.173(5) 1 d P A 2
Cl11 Cl 0.79109(12) 0.65750(12) 0.46554(11) 0.0491(5) Uani 1 1 d . C 2
Cl2 Cl 0.83350(13) 0.99610(12) 0.25330(10) 0.0495(4) Uani 1 1 d . . .
Cl3 Cl 0.67876(13) 0.79684(13) 0.05166(11) 0.0544(5) Uani 1 1 d . . .
Cl4 Cl 0.63306(11) 1.00225(13) 0.07399(11) 0.0559(5) Uani 1 1 d . . .
Cl5 Cl 0.88731(11) 1.02880(13) 0.08386(9) 0.0490(4) Uani 1 1 d . . .
Cl6 Cl 0.17957(14) 0.19716(14) 0.10791(11) 0.0648(5) Uani 1 1 d . . .
Cl7 Cl 0.5000 0.5000 0.0000 0.0790(10) Uani 1 2 d S . .
Sm1 Sm 0.144432(17) 0.366137(18) -0.061463(14) 0.02263(9) Uani 1 1 d . . .
Sm2 Sm 0.644362(18) 0.953747(19) 0.386615(15) 0.02942(10) Uani 1 1 d . . .
Cd1 Cd 0.76039(3) 0.95582(3) 0.11549(3) 0.04287(14) Uani 1 1 d . . .
O1W O 0.2539(2) 0.3192(3) 0.0236(2) 0.0320(9) Uani 1 1 d . . .
O2W O 0.0888(3) 0.3461(3) 0.0282(2) 0.0417(11) Uani 1 1 d . . .
O3W O 0.2816(3) 0.4063(3) -0.0831(2) 0.0468(12) Uani 1 1 d . . .
O4W O 0.7678(3) 1.0637(3) 0.3666(2) 0.0408(11) Uani 1 1 d . . .
O5W O 0.6342(3) 0.8775(3) 0.4759(2) 0.0597(15) Uani 1 1 d . . .
O6W O 0.7771(3) 0.9176(3) 0.4135(3) 0.0590(14) Uani 1 1 d . . .
O7W O -0.0264(3) 0.3223(3) -0.1269(2) 0.0451(11) Uani 1 1 d . . .
O8W O 0.4702(3) 0.8819(3) 0.3319(3) 0.0534(13) Uani 1 1 d . . .
O9W O 0.6072(3) 1.0748(3) 0.3766(3) 0.0656(16) Uani 1 1 d . . .
O10W O 0.1347(3) 0.4906(3) -0.0938(2) 0.0542(13) Uani 1 1 d . . .
C7 C 0.2192(4) 0.4658(4) 0.2330(3) 0.0285(12) Uani 1 1 d . . .
C16 C 0.2516(4) 0.7071(4) 0.4787(3) 0.0276(12) Uani 1 1 d . . .
C19 C -0.0627(3) 0.7175(3) 0.2603(3) 0.0195(11) Uani 1 1 d . . .
C25 C -0.0219(3) 0.8639(4) 0.1421(3) 0.0270(12) Uani 1 1 d . . .
O4 O -0.0964(2) 0.6707(2) 0.1948(2) 0.0289(9) Uani 1 1 d . . .
O5 O -0.0706(3) 0.7894(2) 0.0969(2) 0.0310(9) Uani 1 1 d . . .
C1 C 0.3438(3) 0.5364(3) 0.1011(3) 0.0235(12) Uani 1 1 d . . .
C2 C 0.5066(3) 0.6335(3) 0.1604(3) 0.0214(11) Uani 1 1 d . . .
H2 H 0.5503 0.6213 0.1448 0.026 Uiso 1 1 calc R . .
C3 C 0.4845(3) 0.5801(3) 0.2116(3) 0.0214(11) Uani 1 1 d . . .
H3 H 0.5217 0.5466 0.2235 0.026 Uiso 1 1 calc R . .
C4 C 0.5528(3) 0.7294(3) 0.2747(3) 0.0199(11) Uani 1 1 d . . .
C5 C 0.3324(4) 0.4532(4) 0.1906(3) 0.0273(12) Uani 1 1 d . . .
H5A H 0.2728 0.4100 0.1460 0.033 Uiso 1 1 calc R . .
H5B H 0.3720 0.4240 0.2097 0.033 Uiso 1 1 calc R . .
C6 C 0.5281(4) 0.6345(4) 0.3507(3) 0.0292(13) Uani 1 1 d . . .
H6A H 0.5544 0.5925 0.3565 0.035 Uiso 1 1 calc R . .
H6B H 0.5760 0.6898 0.3913 0.035 Uiso 1 1 calc R . .
C8 C 0.3735(4) 0.5117(4) 0.3281(3) 0.0252(12) Uani 1 1 d . . .
H8 H 0.4047 0.4737 0.3416 0.030 Uiso 1 1 calc R . .
C9 C 0.3078(4) 0.5065(4) 0.3645(3) 0.0278(12) Uani 1 1 d . . .
H9 H 0.3031 0.4621 0.3909 0.033 Uiso 1 1 calc R . .
C10 C 0.4330(4) 0.6479(4) 0.4124(3) 0.0296(13) Uani 1 1 d . . .
C11 C 0.1269(4) 0.4493(4) 0.3031(3) 0.0310(13) Uani 1 1 d . . .
H11A H 0.1281 0.4100 0.3337 0.037 Uiso 1 1 calc R . .
H11B H 0.0738 0.4150 0.2520 0.037 Uiso 1 1 calc R . .
C12 C 0.3305(4) 0.6148(4) 0.4743(3) 0.0314(13) Uani 1 1 d . . .
H12A H 0.3208 0.5672 0.4963 0.038 Uiso 1 1 calc R . .
H12B H 0.3855 0.6677 0.5142 0.038 Uiso 1 1 calc R . .
C13 C 0.0366(4) 0.5341(3) 0.2948(3) 0.0270(12) Uani 1 1 d . . .
C14 C 0.1506(4) 0.5581(4) 0.4156(3) 0.0275(12) Uani 1 1 d . . .
H14 H 0.1461 0.5140 0.4423 0.033 Uiso 1 1 calc R . .
C15 C 0.0905(3) 0.6043(3) 0.4213(3) 0.0234(12) Uani 1 1 d . . .
H15 H 0.0552 0.5806 0.4487 0.028 Uiso 1 1 calc R . .
C17 C -0.0553(4) 0.6047(4) 0.3194(3) 0.0300(13) Uani 1 1 d . . .
H17A H -0.1029 0.5669 0.2675 0.036 Uiso 1 1 calc R . .
H17B H -0.0848 0.5899 0.3519 0.036 Uiso 1 1 calc R . .
C18 C 0.1423(4) 0.7607(4) 0.4946(3) 0.0273(12) Uani 1 1 d . . .
H18A H 0.2022 0.8056 0.5379 0.033 Uiso 1 1 calc R . .
H18B H 0.0982 0.7329 0.5138 0.033 Uiso 1 1 calc R . .
C20 C -0.0004(3) 0.7629(3) 0.3899(3) 0.0232(11) Uani 1 1 d . . .
H20 H -0.0404 0.7432 0.4148 0.028 Uiso 1 1 calc R . .
C21 C -0.0114(3) 0.8379(3) 0.3602(3) 0.0206(11) Uani 1 1 d . . .
H21 H -0.0541 0.8556 0.3732 0.025 Uiso 1 1 calc R . .
C22 C 0.1477(3) 0.8860(3) 0.4467(3) 0.0226(11) Uani 1 1 d . . .
C23 C -0.0933(3) 0.8382(3) 0.2257(3) 0.0219(11) Uani 1 1 d . . .
H23A H -0.1174 0.8725 0.2473 0.026 Uiso 1 1 calc R . .
H23B H -0.1483 0.7910 0.1805 0.026 Uiso 1 1 calc R . .
C24 C 0.1092(4) 0.9922(4) 0.3865(3) 0.0289(13) Uani 1 1 d . . .
H24A H 0.1695 1.0355 0.4304 0.035 Uiso 1 1 calc R . .
H24B H 0.0591 1.0086 0.3843 0.035 Uiso 1 1 calc R . .
C26 C 0.0418(3) 0.9842(3) 0.2478(3) 0.0228(11) Uani 1 1 d . . .
H26 H 0.0113 1.0214 0.2546 0.027 Uiso 1 1 calc R . .
C27 C 0.0922(3) 1.0106(4) 0.1988(3) 0.0244(12) Uani 1 1 d . . .
H27 H 0.0848 1.0597 0.1818 0.029 Uiso 1 1 calc R . .
C28 C 0.2052(3) 1.0276(3) 0.3192(3) 0.0228(11) Uani 1 1 d . . .
C29 C 0.0563(3) 0.9277(4) 0.0682(3) 0.0249(12) Uani 1 1 d . . .
H29A H 0.0562 0.9796 0.0539 0.030 Uiso 1 1 calc R . .
H29B H 0.0014 0.8760 0.0268 0.030 Uiso 1 1 calc R . .
C30 C 0.2698(3) 1.0854(4) 0.2373(3) 0.0263(12) Uani 1 1 d . . .
H30A H 0.2557 1.1288 0.2152 0.032 Uiso 1 1 calc R . .
H30B H 0.3276 1.1173 0.2865 0.032 Uiso 1 1 calc R . .
C31 C 0.1448(4) 0.8559(4) 0.0386(3) 0.0253(12) Uani 1 1 d . . .
C32 C 0.2340(3) 1.0037(3) 0.1075(3) 0.0229(11) Uani 1 1 d . . .
H32 H 0.2234 1.0501 0.0872 0.028 Uiso 1 1 calc R . .
C33 C 0.2947(3) 0.9743(3) 0.0820(3) 0.0235(11) Uani 1 1 d . . .
H33 H 0.3105 1.0043 0.0473 0.028 Uiso 1 1 calc R . .
C34 C 0.3756(4) 1.0347(4) 0.2124(3) 0.0274(12) Uani 1 1 d . . .
C35 C 0.2500(4) 0.8291(3) -0.0073(3) 0.0259(12) Uani 1 1 d . . .
H35A H 0.1900 0.7759 -0.0405 0.031 Uiso 1 1 calc R . .
H35B H 0.2667 0.8628 -0.0392 0.031 Uiso 1 1 calc R . .
C36 C 0.4679(4) 1.0042(3) 0.1531(3) 0.0278(12) Uani 1 1 d . . .
H36A H 0.4780 1.0327 0.1165 0.033 Uiso 1 1 calc R . .
H36B H 0.5212 1.0417 0.2034 0.033 Uiso 1 1 calc R . .
C37 C 0.3059(3) 0.7204(4) 0.0201(3) 0.0254(12) Uani 1 1 d . . .
C38 C 0.4248(3) 0.8630(3) 0.0598(3) 0.0230(11) Uani 1 1 d . . .
H38 H 0.4370 0.8954 0.0253 0.028 Uiso 1 1 calc R . .
C39 C 0.4712(3) 0.7995(3) 0.0691(3) 0.0230(11) Uani 1 1 d . . .
H39 H 0.5036 0.8005 0.0377 0.028 Uiso 1 1 calc R . .
C40 C 0.5338(3) 0.9023(3) 0.1869(3) 0.0232(12) Uani 1 1 d . . .
C41 C 0.3963(4) 0.6348(4) 0.0321(3) 0.0242(12) Uani 1 1 d . . .
H41A H 0.4486 0.6434 0.0199 0.029 Uiso 1 1 calc R . .
H41B H 0.3366 0.5907 -0.0119 0.029 Uiso 1 1 calc R . .
C42 C 0.5983(3) 0.7957(4) 0.1865(3) 0.0249(12) Uani 1 1 d . . .
H42A H 0.6214 0.7768 0.1532 0.030 Uiso 1 1 calc R . .
H42B H 0.6543 0.8401 0.2328 0.030 Uiso 1 1 calc R . .
N1 N 0.4122(3) 0.6020(3) 0.0957(2) 0.0217(9) Uani 1 1 d . . .
N2 N 0.3827(3) 0.5233(3) 0.1677(2) 0.0243(10) Uani 1 1 d . . .
N3 N 0.5499(3) 0.7220(3) 0.2053(2) 0.0256(10) Uani 1 1 d . . .
N4 N 0.5127(3) 0.6488(3) 0.2787(2) 0.0242(10) Uani 1 1 d . . .
N5 N 0.3094(3) 0.4818(3) 0.2478(2) 0.0271(10) Uani 1 1 d . . .
N6 N 0.2163(3) 0.4835(3) 0.2996(2) 0.0278(10) Uani 1 1 d . . .
N7 N 0.4428(3) 0.6022(3) 0.3595(2) 0.0279(10) Uani 1 1 d . . .
N8 N 0.3534(3) 0.5933(3) 0.4155(2) 0.0283(10) Uani 1 1 d . . .
N9 N 0.1100(3) 0.5180(3) 0.3352(2) 0.0292(11) Uani 1 1 d . . .
N10 N 0.0265(3) 0.5862(3) 0.3425(2) 0.0301(11) Uani 1 1 d . . .
N11 N 0.2472(3) 0.6292(3) 0.4508(2) 0.0286(10) Uani 1 1 d . . .
N12 N 0.1617(3) 0.6958(3) 0.4615(2) 0.0274(10) Uani 1 1 d . . .
N13 N -0.0314(3) 0.6947(3) 0.3230(2) 0.0244(10) Uani 1 1 d . . .
N14 N -0.0516(3) 0.8004(3) 0.2793(2) 0.0246(10) Uani 1 1 d . . .
N15 N 0.1017(3) 0.8029(3) 0.4439(2) 0.0269(10) Uani 1 1 d . . .
N16 N 0.0860(3) 0.9076(3) 0.3971(2) 0.0235(10) Uani 1 1 d . . .
N17 N -0.0288(3) 0.8937(3) 0.2034(2) 0.0252(10) Uani 1 1 d . . .
N18 N 0.0455(3) 0.9312(3) 0.1362(2) 0.0227(9) Uani 1 1 d . . .
N19 N 0.1185(3) 0.9955(3) 0.3185(2) 0.0223(10) Uani 1 1 d . . .
N20 N 0.1916(3) 1.0344(3) 0.2492(2) 0.0230(10) Uani 1 1 d . . .
N21 N 0.1446(3) 0.9240(3) 0.0784(2) 0.0247(10) Uani 1 1 d . . .
N22 N 0.2343(3) 0.8808(3) 0.0447(2) 0.0227(9) Uani 1 1 d . . .
N23 N 0.2894(3) 1.0353(3) 0.1894(2) 0.0267(10) Uani 1 1 d . . .
N24 N 0.3789(3) 0.9960(3) 0.1511(2) 0.0263(10) Uani 1 1 d . . .
N25 N 0.3240(3) 0.8048(3) 0.0296(2) 0.0245(10) Uani 1 1 d . . .
N26 N 0.3907(3) 0.7153(3) 0.0455(2) 0.0227(9) Uani 1 1 d . . .
N27 N 0.4686(3) 0.9215(3) 0.1364(2) 0.0267(10) Uani 1 1 d . . .
N28 N 0.5391(3) 0.8348(3) 0.1498(2) 0.0233(10) Uani 1 1 d . . .
O1 O 0.2587(2) 0.4934(2) 0.05066(19) 0.0264(8) Uani 1 1 d . . .
O2 O 0.1486(3) 0.4391(3) 0.1699(2) 0.0398(10) Uani 1 1 d . . .
O3 O -0.0131(3) 0.5037(3) 0.2252(2) 0.0419(11) Uani 1 1 d . . .
O6 O 0.0770(3) 0.7830(2) 0.0012(2) 0.0363(10) Uani 1 1 d . . .
O7 O 0.2260(2) 0.6576(2) -0.0083(2) 0.0328(9) Uani 1 1 d . . .
O8 O 0.5858(3) 0.7984(3) 0.3234(2) 0.0298(9) Uani 1 1 d . . .
O9 O 0.4864(3) 0.7238(3) 0.4531(2) 0.0426(11) Uani 1 1 d . . .
O10 O 0.3243(3) 0.7763(3) 0.5146(2) 0.0426(11) Uani 1 1 d . . .
O11 O 0.2334(2) 0.9364(2) 0.49103(19) 0.0280(9) Uani 1 1 d . . .
O12 O 0.2823(2) 1.0475(3) 0.3724(2) 0.0335(10) Uani 1 1 d . . .
O13 O 0.4406(3) 1.0661(3) 0.2794(2) 0.0421(11) Uani 1 1 d . . .
O14 O 0.5841(3) 0.9431(3) 0.2551(2) 0.0347(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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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'
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
O2W Sm1 O10W 107.98(18) . .
O2W Sm1 O5 80.05(14) . 2_565
O10W Sm1 O5 146.09(13) . 2_565
O2W Sm1 O3W 145.76(14) . .
O10W Sm1 O3W 86.38(18) . .
O5 Sm1 O3W 105.50(15) 2_565 .
O2W Sm1 O4 144.25(13) . 2_565
O10W Sm1 O4 75.18(15) . 2_565
O5 Sm1 O4 79.80(12) 2_565 2_565
O3W Sm1 O4 68.72(13) . 2_565
O2W Sm1 O7W 73.14(14) . .
O10W Sm1 O7W 75.65(16) . .
O5 Sm1 O7W 75.51(14) 2_565 .
O3W Sm1 O7W 141.10(14) . .
O4 Sm1 O7W 73.39(13) 2_565 .
O2W Sm1 O1 74.21(13) . .
O10W Sm1 O1 72.62(13) . .
O5 Sm1 O1 139.74(12) 2_565 .
O3W Sm1 O1 81.21(13) . .
O4 Sm1 O1 136.82(12) 2_565 .
O7W Sm1 O1 123.73(14) . .
O2W Sm1 O1W 78.11(14) . .
O10W Sm1 O1W 142.93(14) . .
O5 Sm1 O1W 70.45(13) 2_565 .
O3W Sm1 O1W 72.46(14) . .
O4 Sm1 O1W 121.52(13) 2_565 .
O7W Sm1 O1W 138.46(14) . .
O1 Sm1 O1W 74.28(12) . .
O5W Sm2 O14 145.95(14) . .
O5W Sm2 O9W 124.8(2) . .
O14 Sm2 O9W 74.62(16) . .
O5W Sm2 O6W 78.60(19) . .
O14 Sm2 O6W 103.61(16) . .
O9W Sm2 O6W 141.04(17) . .
O5W Sm2 O11 76.01(13) . 2_676
O14 Sm2 O11 138.01(13) . 2_676
O9W Sm2 O11 78.65(14) . 2_676
O6W Sm2 O11 78.20(14) . 2_676
O5W Sm2 O8W 82.50(17) . .
O14 Sm2 O8W 74.42(15) . .
O9W Sm2 O8W 77.90(17) . .
O6W Sm2 O8W 140.17(16) . .
O11 Sm2 O8W 130.21(14) 2_676 .
O5W Sm2 O8 72.26(15) . .
O14 Sm2 O8 76.91(13) . .
O9W Sm2 O8 142.94(13) . .
O6W Sm2 O8 69.02(14) . .
O11 Sm2 O8 137.87(13) 2_676 .
O8W Sm2 O8 71.93(14) . .
O5W Sm2 O4W 139.34(15) . .
O14 Sm2 O4W 69.33(13) . .
O9W Sm2 O4W 72.39(17) . .
O6W Sm2 O4W 70.86(17) . .
O11 Sm2 O4W 72.04(12) 2_676 .
O8W Sm2 O4W 137.83(16) . .
O8 Sm2 O4W 118.25(13) . .
Cl5 Cd1 Cl2 107.41(6) . .
Cl5 Cd1 Cl3 110.65(6) . .
Cl2 Cd1 Cl3 113.38(7) . .
Cl5 Cd1 Cl4 113.33(6) . .
Cl2 Cd1 Cl4 106.91(6) . .
Cl3 Cd1 Cl4 105.21(7) . .
O2 C7 N5 126.8(5) . .
O2 C7 N6 123.7(5) . .
N5 C7 N6 109.5(4) . .
O10 C16 N11 125.8(5) . .
O10 C16 N12 125.1(5) . .
N11 C16 N12 109.1(5) . .
O4 C19 N13 125.7(5) . .
O4 C19 N14 124.4(5) . .
N13 C19 N14 109.9(4) . .
O5 C25 N17 126.1(5) . .
O5 C25 N18 125.1(5) . .
N17 C25 N18 108.8(5) . .
C19 O4 Sm1 158.1(3) . 2_565
C25 O5 Sm1 154.6(4) . 2_565
O1 C1 N2 125.9(5) . .
O1 C1 N1 124.7(5) . .
N2 C1 N1 109.3(4) . .
N3 C2 N1 115.7(4) . .
N3 C2 C3 104.7(4) . .
N1 C2 C3 102.7(4) . .
N3 C2 H2 111.1 . .
N1 C2 H2 111.1 . .
C3 C2 H2 111.1 . .
N2 C3 N4 114.8(4) . .
N2 C3 C2 103.4(4) . .
N4 C3 C2 101.9(4) . .
N2 C3 H3 112.0 . .
N4 C3 H3 112.0 . .
C2 C3 H3 112.0 . .
O8 C4 N4 126.5(5) . .
O8 C4 N3 124.8(5) . .
N4 C4 N3 108.7(4) . .
N5 C5 N2 114.3(4) . .
N5 C5 H5A 108.7 . .
N2 C5 H5A 108.7 . .
N5 C5 H5B 108.7 . .
N2 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
N7 C6 N4 114.2(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 . .
N7 C8 N5 115.4(4) . .
N7 C8 C9 103.7(4) . .
N5 C8 C9 104.1(4) . .
N7 C8 H8 111.0 . .
N5 C8 H8 111.0 . .
C9 C8 H8 111.0 . .
N8 C9 N6 114.4(5) . .
N8 C9 C8 102.7(4) . .
N6 C9 C8 102.6(4) . .
N8 C9 H9 112.1 . .
N6 C9 H9 112.1 . .
C8 C9 H9 112.1 . .
O9 C10 N7 127.0(5) . .
O9 C10 N8 124.8(5) . .
N7 C10 N8 108.2(5) . .
N6 C11 N9 112.6(4) . .
N6 C11 H11A 109.1 . .
N9 C11 H11A 109.1 . .
N6 C11 H11B 109.1 . .
N9 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
N11 C12 N8 115.2(4) . .
N11 C12 H12A 108.5 . .
N8 C12 H12A 108.5 . .
N11 C12 H12B 108.5 . .
N8 C12 H12B 108.5 . .
H12A C12 H12B 107.5 . .
O3 C13 N10 126.6(5) . .
O3 C13 N9 124.7(5) . .
N10 C13 N9 108.6(5) . .
N9 C14 N11 114.2(4) . .
N9 C14 C15 103.8(4) . .
N11 C14 C15 103.5(4) . .
N9 C14 H14 111.6 . .
N11 C14 H14 111.6 . .
C15 C14 H14 111.6 . .
N10 C15 N12 114.7(4) . .
N10 C15 C14 102.2(4) . .
N12 C15 C14 103.3(4) . .
N10 C15 H15 112.0 . .
N12 C15 H15 112.0 . .
C14 C15 H15 112.0 . .
N13 C17 N10 113.8(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 114.7(4) . .
N12 C18 H18A 108.6 . .
N15 C18 H18A 108.6 . .
N12 C18 H18B 108.6 . .
N15 C18 H18B 108.6 . .
H18A C18 H18B 107.6 . .
N13 C20 N15 115.4(4) . .
N13 C20 C21 103.9(4) . .
N15 C20 C21 102.9(4) . .
N13 C20 H20 111.3 . .
N15 C20 H20 111.3 . .
C21 C20 H20 111.3 . .
N14 C21 N16 114.3(4) . .
N14 C21 C20 103.0(4) . .
N16 C21 C20 103.3(4) . .
N14 C21 H21 111.8 . .
N16 C21 H21 111.8 . .
C20 C21 H21 111.8 . .
O11 C22 N15 124.8(5) . .
O11 C22 N16 125.1(5) . .
N15 C22 N16 110.0(4) . .
N14 C23 N17 114.2(4) . .
N14 C23 H23A 108.7 . .
N17 C23 H23A 108.7 . .
N14 C23 H23B 108.7 . .
N17 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
N16 C24 N19 113.7(4) . .
N16 C24 H24A 108.8 . .
N19 C24 H24A 108.8 . .
N16 C24 H24B 108.8 . .
N19 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
N19 C26 N17 115.0(4) . .
N19 C26 C27 103.5(4) . .
N17 C26 C27 102.2(4) . .
N19 C26 H26 111.8 . .
N17 C26 H26 111.8 . .
C27 C26 H26 111.8 . .
N18 C27 N20 113.5(4) . .
N18 C27 C26 103.4(4) . .
N20 C27 C26 103.4(4) . .
N18 C27 H27 112.0 . .
N20 C27 H27 112.0 . .
C26 C27 H27 112.0 . .
O12 C28 N19 126.4(5) . .
O12 C28 N20 124.7(5) . .
N19 C28 N20 108.8(4) . .
N18 C29 N21 112.5(4) . .
N18 C29 H29A 109.1 . .
N21 C29 H29A 109.1 . .
N18 C29 H29B 109.1 . .
N21 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
N23 C30 N20 114.3(4) . .
N23 C30 H30A 108.7 . .
N20 C30 H30A 108.7 . .
N23 C30 H30B 108.7 . .
N20 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
O6 C31 N21 126.8(5) . .
O6 C31 N22 124.3(5) . .
N21 C31 N22 108.8(4) . .
N23 C32 N21 113.6(4) . .
N23 C32 C33 103.6(4) . .
N21 C32 C33 103.8(4) . .
N23 C32 H32 111.8 . .
N21 C32 H32 111.8 . .
C33 C32 H32 111.8 . .
N24 C33 N22 113.6(4) . .
N24 C33 C32 104.2(4) . .
N22 C33 C32 103.3(4) . .
N24 C33 H33 111.7 . .
N22 C33 H33 111.7 . .
C32 C33 H33 111.7 . .
O13 C34 N23 124.2(5) . .
O13 C34 N24 126.7(5) . .
N23 C34 N24 109.2(4) . .
N25 C35 N22 113.8(4) . .
N25 C35 H35A 108.8 . .
N22 C35 H35A 108.8 . .
N25 C35 H35B 108.8 . .
N22 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
N27 C36 N24 112.7(4) . .
N27 C36 H36A 109.0 . .
N24 C36 H36A 109.0 . .
N27 C36 H36B 109.0 . .
N24 C36 H36B 109.0 . .
H36A C36 H36B 107.8 . .
O7 C37 N25 125.5(5) . .
O7 C37 N26 125.2(5) . .
N25 C37 N26 109.3(4) . .
N25 C38 N27 113.6(4) . .
N25 C38 C39 103.0(4) . .
N27 C38 C39 104.2(4) . .
N25 C38 H38 111.8 . .
N27 C38 H38 111.8 . .
C39 C38 H38 111.8 . .
N26 C39 N28 115.1(4) . .
N26 C39 C38 103.2(4) . .
N28 C39 C38 101.9(4) . .
N26 C39 H39 112.0 . .
N28 C39 H39 112.0 . .
C38 C39 H39 112.0 . .
O14 C40 N28 125.1(5) . .
O14 C40 N27 125.3(5) . .
N28 C40 N27 109.4(4) . .
N26 C41 N1 113.4(4) . .
N26 C41 H41A 108.9 . .
N1 C41 H41A 108.9 . .
N26 C41 H41B 108.9 . .
N1 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
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 C41 124.9(4) . .
C1 N1 C2 111.9(4) . .
C41 N1 C2 123.2(4) . .
C1 N2 C3 112.5(4) . .
C1 N2 C5 124.8(4) . .
C3 N2 C5 122.3(4) . .
C4 N3 C2 112.0(4) . .
C4 N3 C42 122.8(4) . .
C2 N3 C42 124.6(4) . .
C4 N4 C6 121.2(4) . .
C4 N4 C3 112.4(4) . .
C6 N4 C3 122.8(4) . .
C7 N5 C5 123.0(4) . .
C7 N5 C8 111.7(4) . .
C5 N5 C8 123.9(4) . .
C7 N6 C11 122.0(4) . .
C7 N6 C9 111.6(4) . .
C11 N6 C9 121.9(4) . .
C10 N7 C8 112.4(4) . .
C10 N7 C6 122.8(4) . .
C8 N7 C6 122.7(5) . .
C10 N8 C9 112.7(4) . .
C10 N8 C12 123.5(5) . .
C9 N8 C12 122.6(4) . .
C13 N9 C14 112.0(5) . .
C13 N9 C11 122.5(5) . .
C14 N9 C11 123.3(5) . .
C13 N10 C15 113.3(5) . .
C13 N10 C17 123.0(5) . .
C15 N10 C17 122.0(5) . .
C16 N11 C12 122.4(4) . .
C16 N11 C14 112.1(4) . .
C12 N11 C14 122.7(5) . .
C16 N12 C18 123.4(5) . .
C16 N12 C15 111.8(5) . .
C18 N12 C15 123.2(4) . .
C19 N13 C20 111.6(4) . .
C19 N13 C17 121.8(4) . .
C20 N13 C17 123.8(4) . .
C19 N14 C23 123.6(4) . .
C19 N14 C21 111.5(4) . .
C23 N14 C21 123.6(4) . .
C22 N15 C18 125.4(4) . .
C22 N15 C20 111.7(4) . .
C18 N15 C20 122.4(4) . .
C22 N16 C24 125.5(4) . .
C22 N16 C21 111.8(4) . .
C24 N16 C21 122.3(4) . .
C25 N17 C23 122.4(4) . .
C25 N17 C26 113.1(4) . .
C23 N17 C26 124.2(4) . .
C25 N18 C27 112.3(4) . .
C25 N18 C29 123.3(4) . .
C27 N18 C29 123.5(4) . .
C28 N19 C26 112.5(4) . .
C28 N19 C24 122.8(4) . .
C26 N19 C24 123.5(4) . .
C28 N20 C30 121.7(4) . .
C28 N20 C27 111.8(4) . .
C30 N20 C27 123.5(4) . .
C31 N21 C32 111.9(4) . .
C31 N21 C29 122.7(4) . .
C32 N21 C29 121.0(4) . .
C31 N22 C33 111.6(4) . .
C31 N22 C35 121.0(4) . .
C33 N22 C35 122.4(4) . .
C34 N23 C30 122.9(4) . .
C34 N23 C32 111.1(4) . .
C30 N23 C32 123.2(4) . .
C34 N24 C33 111.6(4) . .
C34 N24 C36 122.5(4) . .
C33 N24 C36 122.6(4) . .
C37 N25 C35 122.0(4) . .
C37 N25 C38 112.5(4) . .
C35 N25 C38 123.0(4) . .
C37 N26 C41 123.4(4) . .
C37 N26 C39 111.8(4) . .
C41 N26 C39 122.9(4) . .
C40 N27 C36 122.2(4) . .
C40 N27 C38 111.3(4) . .
C36 N27 C38 123.6(4) . .
C40 N28 C42 123.9(4) . .
C40 N28 C39 113.1(4) . .
C42 N28 C39 122.7(4) . .
C1 O1 Sm1 146.0(3) . .
C4 O8 Sm2 161.7(4) . .
C22 O11 Sm2 149.2(3) . 2_676
C40 O14 Sm2 153.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl2 Cd1 2.4470(19) .
Cl3 Cd1 2.461(2) .
Cl4 Cd1 2.4656(17) .
Cl5 Cd1 2.4466(16) .
Sm1 O2W 2.365(4) .
Sm1 O10W 2.377(4) .
Sm1 O5 2.381(4) 2_565
Sm1 O3W 2.414(4) .
Sm1 O4 2.414(4) 2_565
Sm1 O7W 2.432(4) .
Sm1 O1 2.433(3) .
Sm1 O1W 2.466(4) .
Sm2 O5W 2.400(5) .
Sm2 O14 2.408(4) .
Sm2 O9W 2.410(5) .
Sm2 O6W 2.440(5) .
Sm2 O11 2.440(3) 2_676
Sm2 O8W 2.440(4) .
Sm2 O8 2.452(4) .
Sm2 O4W 2.482(4) .
C7 O2 1.241(6) .
C7 N5 1.355(7) .
C7 N6 1.369(7) .
C16 O10 1.219(6) .
C16 N11 1.356(7) .
C16 N12 1.360(7) .
C19 O4 1.239(6) .
C19 N13 1.346(6) .
C19 N14 1.358(7) .
C25 O5 1.228(7) .
C25 N17 1.347(7) .
C25 N18 1.363(7) .
O4 Sm1 2.414(4) 2_565
O5 Sm1 2.381(4) 2_565
C1 O1 1.248(6) .
C1 N2 1.343(6) .
C1 N1 1.353(6) .
C2 N3 1.416(7) .
C2 N1 1.460(6) .
C2 C3 1.542(7) .
C2 H2 0.9900 .
C3 N2 1.446(6) .
C3 N4 1.464(6) .
C3 H3 0.9900 .
C4 O8 1.219(6) .
C4 N4 1.343(7) .
C4 N3 1.375(6) .
C5 N5 1.442(7) .
C5 N2 1.459(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.445(7) .
C6 N4 1.450(6) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C8 N7 1.434(7) .
C8 N5 1.447(6) .
C8 C9 1.546(7) .
C8 H8 0.9900 .
C9 N8 1.431(7) .
C9 N6 1.458(7) .
C9 H9 0.9900 .
C10 O9 1.223(7) .
C10 N7 1.349(7) .
C10 N8 1.372(7) .
C11 N6 1.454(7) .
C11 N9 1.454(7) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.436(7) .
C12 N8 1.436(7) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.237(6) .
C13 N10 1.340(7) .
C13 N9 1.352(7) .
C14 N9 1.446(7) .
C14 N11 1.453(7) .
C14 C15 1.536(8) .
C14 H14 0.9900 .
C15 N10 1.448(6) .
C15 N12 1.461(7) .
C15 H15 0.9900 .
C17 N13 1.444(7) .
C17 N10 1.455(7) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N12 1.438(7) .
C18 N15 1.443(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C20 N13 1.441(7) .
C20 N15 1.463(6) .
C20 C21 1.542(7) .
C20 H20 0.9900 .
C21 N14 1.450(6) .
C21 N16 1.451(6) .
C21 H21 0.9900 .
C22 O11 1.242(6) .
C22 N15 1.345(7) .
C22 N16 1.348(7) .
C23 N14 1.429(7) .
C23 N17 1.438(6) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.441(7) .
C24 N19 1.455(6) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C26 N19 1.442(6) .
C26 N17 1.456(7) .
C26 C27 1.560(7) .
C26 H26 0.9900 .
C27 N18 1.446(7) .
C27 N20 1.453(6) .
C27 H27 0.9900 .
C28 O12 1.214(6) .
C28 N19 1.368(6) .
C28 N20 1.375(6) .
C29 N18 1.458(6) .
C29 N21 1.462(6) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N23 1.431(7) .
C30 N20 1.436(6) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.227(6) .
C31 N21 1.341(7) .
C31 N22 1.372(6) .
C32 N23 1.452(6) .
C32 N21 1.459(6) .
C32 C33 1.525(7) .
C32 H32 0.9900 .
C33 N24 1.437(6) .
C33 N22 1.452(6) .
C33 H33 0.9900 .
C34 O13 1.250(6) .
C34 N23 1.361(7) .
C34 N24 1.363(7) .
C35 N25 1.435(7) .
C35 N22 1.459(7) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N27 1.431(7) .
C36 N24 1.453(6) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.230(6) .
C37 N25 1.349(7) .
C37 N26 1.372(7) .
C38 N25 1.448(6) .
C38 N27 1.458(7) .
C38 C39 1.562(8) .
C38 H38 0.9900 .
C39 N26 1.444(6) .
C39 N28 1.461(6) .
C39 H39 0.9900 .
C40 O14 1.234(6) .
C40 N28 1.355(7) .
C40 N27 1.366(7) .
C41 N26 1.430(7) .
C41 N1 1.446(6) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N3 1.436(7) .
C42 N28 1.440(7) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O11 Sm2 2.440(3) 2_676
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 0.040 0.037 0.472 1918 672 ' '
