#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:08:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179441 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/38/4333848.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_4333848
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 O24 Er2, CdCl4, 4Cl, 44(H2 O)'
_chemical_formula_sum            'C42 H150 Cd Cl8 Er2 N28 O68'
_chemical_formula_weight         2866.42
_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                114.087(5)
_cell_angle_beta                 97.216(4)
_cell_angle_gamma                111.397(5)
_cell_formula_units_Z            2
_cell_length_a                   17.079(2)
_cell_length_b                   17.256(2)
_cell_length_c                   20.330(3)
_cell_measurement_temperature    223(2)
_cell_volume                     4820.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48216
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  0.7545
_exptl_absorpt_correction_T_min  0.6962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_description       block
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         5.164
_refine_diff_density_min         -3.496
_refine_diff_density_rms         0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         16790
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.1191
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3092
_refine_ls_wR_factor_ref         0.3255
_reflns_number_gt                12935
_reflns_number_total             16790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302145j_si_001_18.cif
_cod_data_source_block           p11
_cod_original_cell_volume        4820.1(12)
_cod_database_code               4333848
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
Cl5 Cl 0.4418(5) 0.0698(5) 1.1578(4) 0.100(2) Uani 1 1 d .
Cl6 Cl 0.8410(2) 0.6321(3) 1.6004(2) 0.0463(9) Uani 1 1 d .
Cl7 Cl 0.6179(6) 0.0757(6) 1.3977(6) 0.137(4) Uani 1 1 d .
Cl8 Cl 0.4277(4) -0.5886(3) 1.1097(3) 0.0657(13) Uani 1 1 d .
O1W O 0.3426(6) 0.0797(7) 1.4706(5) 0.0314(15) Uani 1 1 d .
O2W O 0.4331(6) 0.1755(7) 1.0247(5) 0.0314(15) Uani 1 1 d .
O3W O 0.2734(7) -0.0782(7) 0.9073(5) 0.036(2) Uani 1 1 d .
O4W O 0.2687(6) 0.1999(6) 1.0210(5) 0.0256(19) Uani 1 1 d .
O5W O 0.0983(6) -0.2000(7) 1.3650(5) 0.037(2) Uani 1 1 d .
O6W O 0.2861(7) -0.1750(7) 1.3867(5) 0.037(2) Uani 1 1 d .
O7W O 0.1410(6) 0.0140(7) 0.9198(5) 0.038(2) Uani 1 1 d .
O8W O 0.3538(6) -0.0506(8) 1.3343(5) 0.033(2) Uani 1 1 d .
O9W O 0.3969(6) 0.0537(7) 0.8756(5) 0.035(2) Uani 1 1 d .
O10W O 0.1329(7) -0.0084(9) 1.4147(7) 0.048(3) Uani 1 1 d .
Er1 Er 0.29328(3) 0.07315(4) 0.93799(3) 0.0172(2) Uani 1 1 d .
Er2 Er 0.23228(3) -0.07199(4) 1.38164(3) 0.0193(2) Uani 1 1 d .
Cd1 Cd 0.14693(6) 0.34238(7) 0.88531(6) 0.0370(3) Uani 1 1 d .
Cl1 Cl 0.0813(2) 0.2459(3) 0.7466(2) 0.0462(9) Uani 1 1 d .
Cl2 Cl 0.0633(2) 0.4308(3) 0.9305(3) 0.0529(11) Uani 1 1 d .
Cl3 Cl 0.1273(2) 0.2442(3) 0.9484(2) 0.0470(9) Uani 1 1 d .
Cl4 Cl 0.3060(2) 0.4430(3) 0.9165(2) 0.0498(10) Uani 1 1 d .
C1 C 0.2554(7) 0.0654(7) 1.0988(6) 0.015(2) Uani 1 1 d U
C2 C 0.1500(8) 0.0250(8) 1.1584(7) 0.022(2) Uani 1 1 d U
H2 H 0.0903 0.0206 1.1442 0.026 Uiso 1 1 calc R
C3 C 0.2232(7) 0.1296(8) 1.2113(6) 0.016(2) Uani 1 1 d .
H3 H 0.1982 0.1754 1.2230 0.020 Uiso 1 1 calc R
C4 C 0.2157(7) 0.0415(8) 1.2742(7) 0.020(2) Uani 1 1 d U
C5 C 0.3520(8) 0.2358(8) 1.1881(6) 0.022(3) Uani 1 1 d .
H5A H 0.3309 0.2838 1.2076 0.026 Uiso 1 1 calc R
H5B H 0.3665 0.2341 1.1426 0.026 Uiso 1 1 calc R
C6 C 0.3176(8) 0.2148(9) 1.3516(7) 0.026(3) Uani 1 1 d .
H6A H 0.2998 0.2646 1.3576 0.032 Uiso 1 1 calc R
H6B H 0.3094 0.2009 1.3931 0.032 Uiso 1 1 calc R
C7 C 0.5078(8) 0.2651(9) 1.2310(7) 0.026(3) Uani 1 1 d .
C8 C 0.4463(7) 0.3153(8) 1.3257(6) 0.019(2) Uani 1 1 d U
H8 H 0.4288 0.3672 1.3393 0.022 Uiso 1 1 calc R
C9 C 0.5488(8) 0.3522(9) 1.3628(7) 0.028(3) Uani 1 1 d .
H9 H 0.5813 0.4229 1.3905 0.034 Uiso 1 1 calc R
C10 C 0.4726(8) 0.2573(8) 1.4109(7) 0.025(3) Uani 1 1 d .
C11 C 0.6700(7) 0.3513(9) 1.3020(7) 0.0229(12) Uani 1 1 d .
H11A H 0.6732 0.3361 1.2508 0.027 Uiso 1 1 calc R
H11B H 0.6984 0.4211 1.3334 0.027 Uiso 1 1 calc R
C12 C 0.6331(8) 0.3509(9) 1.4740(7) 0.022(3) Uani 1 1 d .
H12A H 0.6156 0.3332 1.5120 0.027 Uiso 1 1 calc R
H12B H 0.6635 0.4208 1.4988 0.027 Uiso 1 1 calc R
C13 C 0.7534(9) 0.2601(9) 1.2929(7) 0.028(3) Uani 1 1 d .
C14 C 0.7579(7) 0.3542(8) 1.4146(7) 0.020(2) Uani 1 1 d U
H14 H 0.7875 0.4249 1.4425 0.024 Uiso 1 1 calc R
C15 C 0.8235(8) 0.3149(8) 1.4202(7) 0.021(3) Uani 1 1 d .
H15 H 0.8856 0.3661 1.4469 0.026 Uiso 1 1 calc R
C16 C 0.7168(7) 0.2680(9) 1.4779(7) 0.028(3) Uani 1 1 d .
C17 C 0.8664(8) 0.2116(8) 1.3153(7) 0.021(3) Uani 1 1 d .
H17A H 0.9281 0.2601 1.3454 0.026 Uiso 1 1 calc R
H17B H 0.8593 0.1945 1.2619 0.026 Uiso 1 1 calc R
C18 C 0.8489(7) 0.2357(8) 1.4959(6) 0.016(2) Uani 1 1 d .
H18A H 0.9114 0.2828 1.5139 0.019 Uiso 1 1 calc R
H18B H 0.8328 0.2351 1.5404 0.019 Uiso 1 1 calc R
C19 C 0.8210(7) 0.0412(8) 1.2591(6) 0.0154(16) Uani 1 1 d .
C20 C 0.8875(7) 0.1280(8) 1.3896(6) 0.018(2) Uani 1 1 d .
H20 H 0.9515 0.1738 1.4138 0.022 Uiso 1 1 calc R
C21 C 0.8712(7) 0.0236(8) 1.3615(6) 0.015(2) Uani 1 1 d .
H21 H 0.9269 0.0197 1.3748 0.018 Uiso 1 1 calc R
C22 C 0.7981(7) 0.0606(8) 1.4492(6) 0.0154(16) Uani 1 1 d .
C23 C 0.8226(5) -0.1127(5) 1.2255(6) 0.0229(12) Uani 1 1 d DU
H23A H 0.8669 -0.1264 1.2476 0.027 Uiso 1 1 calc R
H23B H 0.8330 -0.1112 1.1796 0.027 Uiso 1 1 calc R
C24 C 0.7743(8) -0.1039(8) 1.3883(7) 0.0229(12) Uani 1 1 d .
H24A H 0.7563 -0.1031 1.4324 0.027 Uiso 1 1 calc R
H24B H 0.8215 -0.1234 1.3870 0.027 Uiso 1 1 calc R
C25 C 0.6639(8) -0.2196(8) 1.1416(7) 0.022(3) Uani 1 1 d .
C26 C 0.7045(7) -0.2355(8) 1.2489(7) 0.020(2) Uani 1 1 d .
H26 H 0.7412 -0.2667 1.2554 0.023 Uiso 1 1 calc R
C27 C 0.6069(8) -0.3095(8) 1.2009(6) 0.018(2) Uani 1 1 d .
H27 H 0.5964 -0.3761 1.1836 0.022 Uiso 1 1 calc R
C28 C 0.6130(7) -0.2044(8) 1.3221(6) 0.016(2) Uani 1 1 d .
C29 C 0.5155(7) -0.3541(9) 1.0696(6) 0.022(3) Uani 1 1 d .
H29A H 0.5030 -0.4203 1.0541 0.027 Uiso 1 1 calc R
H29B H 0.5301 -0.3415 1.0287 0.027 Uiso 1 1 calc R
C30 C 0.4666(7) -0.3433(8) 1.2418(7) 0.018(2) Uani 1 1 d .
H30A H 0.4580 -0.4091 1.2210 0.022 Uiso 1 1 calc R
H30B H 0.4573 -0.3243 1.2915 0.022 Uiso 1 1 calc R
C31 C 0.3964(7) -0.3169(10) 1.0373(7) 0.026(3) Uani 1 1 d .
C32 C 0.3772(7) -0.3925(8) 1.1092(6) 0.016(2) Uani 1 1 d .
H32 H 0.3690 -0.4587 1.0897 0.020 Uiso 1 1 calc R
C33 C 0.2900(8) -0.3913(7) 1.0812(6) 0.018(2) Uani 1 1 d .
H33 H 0.2413 -0.4566 1.0465 0.022 Uiso 1 1 calc R
C34 C 0.3394(8) -0.3190(10) 1.2157(7) 0.028(3) Uani 1 1 d .
C35 C 0.2441(7) -0.3383(8) 0.9886(6) 0.018(2) Uani 1 1 d .
H35A H 0.1975 -0.4044 0.9562 0.022 Uiso 1 1 calc R
H35B H 0.2713 -0.3166 0.9557 0.022 Uiso 1 1 calc R
C36 C 0.1867(7) -0.3500(9) 1.1540(7) 0.020(2) Uani 1 1 d .
H36A H 0.1412 -0.4155 1.1175 0.024 Uiso 1 1 calc R
H36B H 0.1833 -0.3373 1.2048 0.024 Uiso 1 1 calc R
C37 C 0.2150(8) -0.2014(8) 1.0180(6) 0.018(2) Uani 1 1 d .
C38 C 0.1348(7) -0.3045(8) 1.0578(6) 0.019(2) Uani 1 1 d .
H38 H 0.0882 -0.3712 1.0236 0.023 Uiso 1 1 calc R
C39 C 0.0981(7) -0.2321(8) 1.0687(7) 0.018(2) Uani 1 1 d .
H39 H 0.0346 -0.2639 1.0381 0.022 Uiso 1 1 calc R
C40 C 0.1499(7) -0.2171(8) 1.1870(6) 0.019(2) Uani 1 1 d .
C41 C 0.1368(8) -0.1055(9) 1.0291(7) 0.0254(19) Uani 1 1 d .
H41A H 0.0725 -0.1278 1.0137 0.030 Uiso 1 1 calc R
H41B H 0.1565 -0.1043 0.9861 0.030 Uiso 1 1 calc R
C42 C 0.0813(6) -0.1126(5) 1.1847(7) 0.0254(19) Uani 1 1 d DU
H42A H 0.0274 -0.1264 1.1491 0.030 Uiso 1 1 calc R
H42B H 0.0686 -0.1112 1.2307 0.030 Uiso 1 1 calc R
N1 N 0.1794(6) -0.0091(7) 1.0927(5) 0.020(2) Uani 1 1 d .
N2 N 0.2816(6) 0.1426(6) 1.1675(5) 0.018(2) Uani 1 1 d .
N3 N 0.1569(5) -0.0175(5) 1.2044(5) 0.0140(13) Uani 1 1 d D
N4 N 0.2588(6) 0.1274(6) 1.2783(5) 0.0140(13) Uani 1 1 d .
N5 N 0.4336(6) 0.2639(7) 1.2468(6) 0.022(2) Uani 1 1 d .
N6 N 0.5769(6) 0.3124(8) 1.2980(6) 0.028(2) Uani 1 1 d .
N7 N 0.4076(6) 0.2499(7) 1.3581(5) 0.023(2) Uani 1 1 d .
N8 N 0.5547(7) 0.3150(8) 1.4132(5) 0.028(2) Uani 1 1 d .
N9 N 0.7170(7) 0.3155(7) 1.3327(6) 0.027(2) Uani 1 1 d .
N10 N 0.8081(7) 0.2530(7) 1.3396(5) 0.023(2) Uani 1 1 d .
N11 N 0.6947(6) 0.3145(7) 1.4484(5) 0.022(2) Uani 1 1 d .
N12 N 0.7941(7) 0.2652(8) 1.4604(6) 0.026(2) Uani 1 1 d .
N13 N 0.8503(6) 0.1271(7) 1.3228(5) 0.018(2) Uani 1 1 d .
N14 N 0.8329(6) -0.0174(6) 1.2817(5) 0.0222(13) Uani 1 1 d DU
N15 N 0.8387(6) 0.1414(7) 1.4444(5) 0.017(2) Uani 1 1 d .
N16 N 0.8107(6) -0.0083(7) 1.4000(5) 0.017(2) Uani 1 1 d U
N17 N 0.7313(5) -0.1898(6) 1.2047(5) 0.018(2) Uani 1 1 d D
N18 N 0.5918(6) -0.2907(7) 1.1381(6) 0.023(2) Uani 1 1 d .
N19 N 0.6996(6) -0.1751(7) 1.3207(5) 0.017(2) Uani 1 1 d .
N20 N 0.5589(6) -0.2805(7) 1.2530(5) 0.017(2) Uani 1 1 d .
N21 N 0.4346(6) -0.3438(7) 1.0786(5) 0.018(2) Uani 1 1 d .
N22 N 0.3116(6) -0.3355(7) 1.0428(5) 0.019(2) Uani 1 1 d .
N23 N 0.4020(6) -0.3412(7) 1.1929(5) 0.019(2) Uani 1 1 d .
N24 N 0.2719(6) -0.3436(7) 1.1519(6) 0.022(2) Uani 1 1 d .
N25 N 0.2037(6) -0.2780(7) 1.0268(6) 0.022(2) Uani 1 1 d .
N26 N 0.1540(6) -0.1713(7) 1.0439(6) 0.022(2) Uani 1 1 d .
N27 N 0.1671(6) -0.2859(7) 1.1367(5) 0.021(2) Uani 1 1 d .
N28 N 0.1113(6) -0.1883(6) 1.1484(5) 0.020(2) Uani 1 1 d D
O1 O 0.2920(5) 0.0573(6) 1.0497(4) 0.0203(17) Uani 1 1 d .
O2 O 0.5166(6) 0.2313(8) 1.1674(5) 0.039(2) Uani 1 1 d .
O3 O 0.7341(7) 0.2210(7) 1.2225(5) 0.041(2) Uani 1 1 d .
O4 O 0.7868(6) 0.0199(5) 1.1930(5) 0.0214(18) Uani 1 1 d .
O5 O 0.6704(5) -0.1900(6) 1.0974(5) 0.0222(18) Uani 1 1 d .
O6 O 0.4256(6) -0.2785(7) 0.9999(6) 0.034(2) Uani 1 1 d .
O7 O 0.2677(6) -0.1647(6) 0.9922(5) 0.029(2) Uani 1 1 d .
O8 O 0.2318(5) 0.0220(6) 1.3236(5) 0.0232(18) Uani 1 1 d .
O9 O 0.4568(7) 0.2189(8) 1.4502(5) 0.041(2) Uani 1 1 d .
O10 O 0.6857(6) 0.2346(8) 1.5162(6) 0.041(3) Uani 1 1 d .
O11 O 0.7566(5) 0.0554(6) 1.4946(4) 0.0206(17) Uani 1 1 d .
O12 O 0.5903(6) -0.1694(6) 1.3763(5) 0.031(2) Uani 1 1 d .
O13 O 0.3357(6) -0.2845(7) 1.2808(5) 0.032(2) Uani 1 1 d .
O14 O 0.1673(6) -0.1893(6) 1.2545(5) 0.028(2) 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'
Er Er -0.2586 4.9576 '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'
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 Er1 O3W 105.9(4) . .
O2W Er1 O5 81.7(3) . 2_657
O3W Er1 O5 146.2(3) . 2_657
O2W Er1 O7W 145.5(3) . .
O3W Er1 O7W 86.8(4) . .
O5 Er1 O7W 105.7(3) 2_657 .
O2W Er1 O9W 71.6(3) . .
O3W Er1 O9W 75.4(4) . .
O5 Er1 O9W 76.0(3) 2_657 .
O7W Er1 O9W 142.7(3) . .
O2W Er1 O4 143.6(3) . 2_657
O3W Er1 O4 75.6(3) . 2_657
O5 Er1 O4 79.4(3) 2_657 2_657
O7W Er1 O4 70.2(3) . 2_657
O9W Er1 O4 73.8(3) . 2_657
O2W Er1 O4W 79.4(3) . .
O3W Er1 O4W 142.8(3) . .
O5 Er1 O4W 70.5(3) 2_657 .
O7W Er1 O4W 72.0(3) . .
O9W Er1 O4W 138.3(3) . .
O4 Er1 O4W 121.9(3) 2_657 .
O2W Er1 O1 73.0(3) . .
O3W Er1 O1 72.1(3) . .
O5 Er1 O1 140.0(3) 2_657 .
O7W Er1 O1 81.0(3) . .
O9W Er1 O1 122.1(3) . .
O4 Er1 O1 137.4(3) 2_657 .
O4W Er1 O1 74.7(3) . .
O6W Er2 O1W 105.4(4) . .
O6W Er2 O14 81.4(3) . .
O1W Er2 O14 146.9(3) . .
O6W Er2 O10W 146.0(3) . .
O1W Er2 O10W 85.2(4) . .
O14 Er2 O10W 107.3(4) . .
O6W Er2 O8 142.8(3) . .
O1W Er2 O8 75.9(3) . .
O14 Er2 O8 79.5(3) . .
O10W Er2 O8 70.8(3) . .
O6W Er2 O8W 71.4(3) . .
O1W Er2 O8W 75.1(3) . .
O14 Er2 O8W 76.8(3) . .
O10W Er2 O8W 142.2(4) . .
O8 Er2 O8W 73.3(3) . .
O6W Er2 O11 74.5(3) . 2_658
O1W Er2 O11 71.6(3) . 2_658
O14 Er2 O11 140.0(3) . 2_658
O10W Er2 O11 78.8(3) . 2_658
O8 Er2 O11 136.8(3) . 2_658
O8W Er2 O11 122.8(3) . 2_658
O6W Er2 O5W 80.0(4) . .
O1W Er2 O5W 142.7(3) . .
O14 Er2 O5W 70.0(3) . .
O10W Er2 O5W 73.0(4) . .
O8 Er2 O5W 121.9(3) . .
O8W Er2 O5W 138.7(4) . .
O11 Er2 O5W 74.7(3) 2_658 .
Cl2 Cd1 Cl1 107.20(15) . .
Cl2 Cd1 Cl4 114.61(14) . .
Cl1 Cd1 Cl4 108.25(14) . .
Cl2 Cd1 Cl3 104.57(15) . .
Cl1 Cd1 Cl3 112.72(14) . .
Cl4 Cd1 Cl3 109.56(15) . .
O1 C1 N2 127.7(10) . .
O1 C1 N1 124.0(10) . .
N2 C1 N1 108.2(9) . .
N3 C2 N1 113.1(10) . .
N3 C2 C3 101.6(9) . .
N1 C2 C3 104.1(9) . .
N3 C2 H2 112.4 . .
N1 C2 H2 112.4 . .
C3 C2 H2 112.4 . .
N2 C3 N4 115.5(9) . .
N2 C3 C2 102.9(8) . .
N4 C3 C2 102.7(9) . .
N2 C3 H3 111.7 . .
N4 C3 H3 111.7 . .
C2 C3 H3 111.7 . .
O8 C4 N3 127.4(11) . .
O8 C4 N4 125.9(11) . .
N3 C4 N4 106.7(10) . .
N2 C5 N5 111.8(9) . .
N2 C5 H5A 109.3 . .
N5 C5 H5A 109.3 . .
N2 C5 H5B 109.3 . .
N5 C5 H5B 109.3 . .
H5A C5 H5B 107.9 . .
N7 C6 N4 113.8(10) . .
N7 C6 H6A 108.8 . .
N4 C6 H6A 108.8 . .
N7 C6 H6B 108.8 . .
N4 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
O2 C7 N5 127.4(12) . .
O2 C7 N6 123.2(12) . .
N5 C7 N6 109.4(10) . .
N5 C8 N7 112.6(9) . .
N5 C8 C9 102.2(9) . .
N7 C8 C9 99.8(9) . .
N5 C8 H8 113.6 . .
N7 C8 H8 113.6 . .
C9 C8 H8 113.6 . .
N8 C9 N6 113.6(11) . .
N8 C9 C8 106.0(10) . .
N6 C9 C8 103.4(9) . .
N8 C9 H9 111.1 . .
N6 C9 H9 111.1 . .
C8 C9 H9 111.1 . .
O9 C10 N8 127.1(13) . .
O9 C10 N7 123.3(11) . .
N8 C10 N7 109.6(10) . .
N9 C11 N6 112.8(10) . .
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 . .
N8 C12 N11 113.0(10) . .
N8 C12 H12A 109.0 . .
N11 C12 H12A 109.0 . .
N8 C12 H12B 109.0 . .
N11 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
O3 C13 N10 126.2(13) . .
O3 C13 N9 123.2(13) . .
N10 C13 N9 110.6(10) . .
N11 C14 N9 112.3(9) . .
N11 C14 C15 103.4(9) . .
N9 C14 C15 105.7(10) . .
N11 C14 H14 111.7 . .
N9 C14 H14 111.7 . .
C15 C14 H14 111.7 . .
N12 C15 N10 114.4(10) . .
N12 C15 C14 103.3(9) . .
N10 C15 C14 101.5(10) . .
N12 C15 H15 112.3 . .
N10 C15 H15 112.3 . .
C14 C15 H15 112.3 . .
O10 C16 N11 131.7(12) . .
O10 C16 N12 121.7(12) . .
N11 C16 N12 106.5(11) . .
N10 C17 N13 114.1(9) . .
N10 C17 H17A 108.7 . .
N13 C17 H17A 108.7 . .
N10 C17 H17B 108.7 . .
N13 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
N15 C18 N12 113.0(9) . .
N15 C18 H18A 109.0 . .
N12 C18 H18A 109.0 . .
N15 C18 H18B 109.0 . .
N12 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
O4 C19 N14 126.1(10) . .
O4 C19 N13 126.9(11) . .
N14 C19 N13 107.0(9) . .
N13 C20 N15 114.3(9) . .
N13 C20 C21 104.1(9) . .
N15 C20 C21 102.5(9) . .
N13 C20 H20 111.8 . .
N15 C20 H20 111.8 . .
C21 C20 H20 111.8 . .
N14 C21 N16 115.4(9) . .
N14 C21 C20 101.0(8) . .
N16 C21 C20 102.7(9) . .
N14 C21 H21 112.3 . .
N16 C21 H21 112.3 . .
C20 C21 H21 112.3 . .
O11 C22 N16 126.5(10) . .
O11 C22 N15 123.6(10) . .
N16 C22 N15 109.9(9) . .
N14 C23 N17 110.5(7) . .
N14 C23 H23A 109.6 . .
N17 C23 H23A 109.6 . .
N14 C23 H23B 109.6 . .
N17 C23 H23B 109.6 . .
H23A C23 H23B 108.1 . .
N16 C24 N19 116.2(10) . .
N16 C24 H24A 108.2 . .
N19 C24 H24A 108.2 . .
N16 C24 H24B 108.2 . .
N19 C24 H24B 108.2 . .
H24A C24 H24B 107.4 . .
O5 C25 N18 127.7(11) . .
O5 C25 N17 125.8(10) . .
N18 C25 N17 106.5(10) . .
N17 C26 N19 114.5(9) . .
N17 C26 C27 102.6(9) . .
N19 C26 C27 104.3(9) . .
N17 C26 H26 111.6 . .
N19 C26 H26 111.6 . .
C27 C26 H26 111.6 . .
N18 C27 N20 112.4(9) . .
N18 C27 C26 103.0(9) . .
N20 C27 C26 102.6(9) . .
N18 C27 H27 112.7 . .
N20 C27 H27 112.7 . .
C26 C27 H27 112.7 . .
O12 C28 N20 126.2(10) . .
O12 C28 N19 125.7(10) . .
N20 C28 N19 108.0(9) . .
N18 C29 N21 113.4(9) . .
N18 C29 H29A 108.9 . .
N21 C29 H29A 108.9 . .
N18 C29 H29B 108.9 . .
N21 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
N23 C30 N20 114.0(9) . .
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 130.1(11) . .
O6 C31 N22 121.0(12) . .
N21 C31 N22 108.8(11) . .
N21 C32 N23 114.7(9) . .
N21 C32 C33 102.8(9) . .
N23 C32 C33 104.4(9) . .
N21 C32 H32 111.5 . .
N23 C32 H32 111.5 . .
C33 C32 H32 111.5 . .
N22 C33 N24 113.3(9) . .
N22 C33 C32 104.2(9) . .
N24 C33 C32 103.7(9) . .
N22 C33 H33 111.7 . .
N24 C33 H33 111.7 . .
C32 C33 H33 111.7 . .
O13 C34 N23 127.9(12) . .
O13 C34 N24 122.3(11) . .
N23 C34 N24 109.8(10) . .
N22 C35 N25 112.2(9) . .
N22 C35 H35A 109.2 . .
N25 C35 H35A 109.2 . .
N22 C35 H35B 109.2 . .
N25 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
N27 C36 N24 114.0(9) . .
N27 C36 H36A 108.7 . .
N24 C36 H36A 108.7 . .
N27 C36 H36B 108.7 . .
N24 C36 H36B 108.7 . .
H36A C36 H36B 107.6 . .
O7 C37 N25 127.2(11) . .
O7 C37 N26 125.1(11) . .
N25 C37 N26 107.7(9) . .
N25 C38 N27 113.8(9) . .
N25 C38 C39 104.2(9) . .
N27 C38 C39 102.7(9) . .
N25 C38 H38 111.8 . .
N27 C38 H38 111.8 . .
C39 C38 H38 111.8 . .
N28 C39 N26 115.2(9) . .
N28 C39 C38 102.0(9) . .
N26 C39 C38 103.0(9) . .
N28 C39 H39 112.0 . .
N26 C39 H39 112.0 . .
C38 C39 H39 112.0 . .
O14 C40 N28 127.1(11) . .
O14 C40 N27 125.2(11) . .
N28 C40 N27 107.8(10) . .
N26 C41 N1 114.5(10) . .
N26 C41 H41A 108.6 . .
N1 C41 H41A 108.6 . .
N26 C41 H41B 108.6 . .
N1 C41 H41B 108.6 . .
H41A C41 H41B 107.6 . .
N3 C42 N28 106.9(7) . .
N3 C42 H42A 110.3 . .
N28 C42 H42A 110.3 . .
N3 C42 H42B 110.3 . .
N28 C42 H42B 110.3 . .
H42A C42 H42B 108.6 . .
C1 N1 C41 123.8(9) . .
C1 N1 C2 110.4(9) . .
C41 N1 C2 125.7(9) . .
C1 N2 C3 114.1(9) . .
C1 N2 C5 121.9(9) . .
C3 N2 C5 122.8(9) . .
C4 N3 C2 115.6(9) . .
C4 N3 C42 121.5(9) . .
C2 N3 C42 119.6(9) . .
C4 N4 C3 113.2(9) . .
C4 N4 C6 121.6(10) . .
C3 N4 C6 123.0(9) . .
C7 N5 C8 114.1(9) . .
C7 N5 C5 122.6(10) . .
C8 N5 C5 121.2(10) . .
C7 N6 C9 110.7(10) . .
C7 N6 C11 122.7(10) . .
C9 N6 C11 121.9(10) . .
C10 N7 C6 125.4(10) . .
C10 N7 C8 111.7(9) . .
C6 N7 C8 119.7(10) . .
C10 N8 C9 112.4(10) . .
C10 N8 C12 120.8(10) . .
C9 N8 C12 124.9(11) . .
C13 N9 C11 124.1(11) . .
C13 N9 C14 108.7(10) . .
C11 N9 C14 124.7(10) . .
C13 N10 C17 122.5(10) . .
C13 N10 C15 113.1(10) . .
C17 N10 C15 122.0(10) . .
C16 N11 C12 118.6(10) . .
C16 N11 C14 114.0(10) . .
C12 N11 C14 123.5(10) . .
C15 N12 C16 112.6(10) . .
C15 N12 C18 123.0(10) . .
C16 N12 C18 122.7(10) . .
C19 N13 C20 112.4(9) . .
C19 N13 C17 119.3(9) . .
C20 N13 C17 125.2(10) . .
C19 N14 C21 115.3(9) . .
C19 N14 C23 121.2(10) . .
C21 N14 C23 122.5(9) . .
C22 N15 C18 125.9(9) . .
C22 N15 C20 111.4(9) . .
C18 N15 C20 121.7(9) . .
C22 N16 C24 124.3(10) . .
C22 N16 C21 113.1(9) . .
C24 N16 C21 122.4(9) . .
C25 N17 C26 114.2(8) . .
C25 N17 C23 121.3(9) . .
C26 N17 C23 124.4(9) . .
C25 N18 C29 121.2(10) . .
C25 N18 C27 113.6(10) . .
C29 N18 C27 123.8(10) . .
C28 N19 C24 121.9(9) . .
C28 N19 C26 111.9(9) . .
C24 N19 C26 125.3(9) . .
C28 N20 C27 113.2(9) . .
C28 N20 C30 121.0(9) . .
C27 N20 C30 123.1(9) . .
C31 N21 C32 113.9(9) . .
C31 N21 C29 120.8(9) . .
C32 N21 C29 121.6(10) . .
C31 N22 C33 109.5(10) . .
C31 N22 C35 121.7(10) . .
C33 N22 C35 123.0(9) . .
C34 N23 C30 121.4(9) . .
C34 N23 C32 111.8(10) . .
C30 N23 C32 123.6(9) . .
C34 N24 C36 123.5(9) . .
C34 N24 C33 110.1(9) . .
C36 N24 C33 123.5(10) . .
C37 N25 C38 113.2(9) . .
C37 N25 C35 119.6(9) . .
C38 N25 C35 125.3(10) . .
C37 N26 C41 121.6(10) . .
C37 N26 C39 111.8(9) . .
C41 N26 C39 124.9(10) . .
C40 N27 C36 122.7(10) . .
C40 N27 C38 111.0(10) . .
C36 N27 C38 123.4(10) . .
C40 N28 C39 116.4(9) . .
C40 N28 C42 123.2(10) . .
C39 N28 C42 120.3(9) . .
C1 O1 Er1 142.6(8) . .
C19 O4 Er1 160.3(7) . 2_657
C25 O5 Er1 155.1(8) . 2_657
C4 O8 Er2 159.2(8) . .
C22 O11 Er2 144.8(7) . 2_658
C40 O14 Er2 153.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Er2 2.314(9) .
O2W Er1 2.292(9) .
O3W Er1 2.301(9) .
O4W Er1 2.376(8) .
O5W Er2 2.395(8) .
O6W Er2 2.309(9) .
O7W Er1 2.336(9) .
O8W Er2 2.366(8) .
O9W Er1 2.346(8) .
O10W Er2 2.362(10) .
Er1 O5 2.314(8) 2_657
Er1 O4 2.352(8) 2_657
Er1 O1 2.398(8) .
Er2 O14 2.320(9) .
Er2 O8 2.365(8) .
Er2 O11 2.388(8) 2_658
Cd1 Cl2 2.447(4) .
Cd1 Cl1 2.448(4) .
Cd1 Cl4 2.454(4) .
Cd1 Cl3 2.469(4) .
C1 O1 1.230(13) .
C1 N2 1.347(14) .
C1 N1 1.402(14) .
C2 N3 1.422(15) .
C2 N1 1.457(14) .
C2 C3 1.552(15) .
C2 H2 0.9900 .
C3 N2 1.436(14) .
C3 N4 1.442(15) .
C3 H3 0.9900 .
C4 O8 1.213(15) .
C4 N3 1.332(14) .
C4 N4 1.354(15) .
C5 N2 1.457(14) .
C5 N5 1.489(14) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.396(16) .
C6 N4 1.479(14) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.237(15) .
C7 N5 1.342(16) .
C7 N6 1.379(16) .
C8 N5 1.420(15) .
C8 N7 1.523(15) .
C8 C9 1.582(16) .
C8 H8 0.9900 .
C9 N8 1.424(17) .
C9 N6 1.448(16) .
C9 H9 0.9900 .
C10 O9 1.228(15) .
C10 N8 1.373(16) .
C10 N7 1.374(16) .
C11 N9 1.402(16) .
C11 N6 1.460(15) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.436(15) .
C12 N11 1.458(15) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.243(15) .
C13 N10 1.321(16) .
C13 N9 1.371(17) .
C14 N11 1.463(14) .
C14 N9 1.472(16) .
C14 C15 1.521(16) .
C14 H14 0.9900 .
C15 N12 1.420(16) .
C15 N10 1.467(15) .
C15 H15 0.9900 .
C16 O10 1.209(16) .
C16 N11 1.305(17) .
C16 N12 1.423(15) .
C17 N10 1.449(15) .
C17 N13 1.459(15) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.460(14) .
C18 N12 1.461(15) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.235(14) .
C19 N14 1.336(15) .
C19 N13 1.361(15) .
C20 N13 1.417(15) .
C20 N15 1.468(13) .
C20 C21 1.550(16) .
C20 H20 0.9900 .
C21 N14 1.422(15) .
C21 N16 1.457(13) .
C21 H21 0.9900 .
C22 O11 1.244(13) .
C22 N16 1.314(15) .
C22 N15 1.363(14) .
C23 N14 1.498(2) .
C23 N17 1.498(2) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.435(15) .
C24 N19 1.436(14) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.200(15) .
C25 N18 1.353(15) .
C25 N17 1.376(15) .
C26 N17 1.434(15) .
C26 N19 1.442(14) .
C26 C27 1.544(16) .
C26 H26 0.9900 .
C27 N18 1.457(15) .
C27 N20 1.459(14) .
C27 H27 0.9900 .
C28 O12 1.210(14) .
C28 N20 1.355(14) .
C28 N19 1.385(14) .
C29 N18 1.447(14) .
C29 N21 1.481(14) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N23 1.411(14) .
C30 N20 1.474(13) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.236(15) .
C31 N21 1.322(16) .
C31 N22 1.394(14) .
C32 N21 1.426(14) .
C32 N23 1.476(14) .
C32 C33 1.537(16) .
C32 H32 0.9900 .
C33 N22 1.448(15) .
C33 N24 1.474(14) .
C33 H33 0.9900 .
C34 O13 1.231(14) .
C34 N23 1.335(16) .
C34 N24 1.417(16) .
C35 N22 1.466(14) .
C35 N25 1.469(14) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N27 1.420(15) .
C36 N24 1.426(14) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.209(14) .
C37 N25 1.354(15) .
C37 N26 1.392(15) .
C38 N25 1.422(14) .
C38 N27 1.485(14) .
C38 C39 1.544(16) .
C38 H38 0.9900 .
C39 N28 1.426(15) .
C39 N26 1.443(15) .
C39 H39 0.9900 .
C40 O14 1.208(14) .
C40 N28 1.313(15) .
C40 N27 1.372(15) .
C41 N26 1.403(16) .
C41 N1 1.447(15) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N3 1.519(2) .
C42 N28 1.519(2) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O4 Er1 2.352(8) 2_657
O5 Er1 2.314(8) 2_657
O11 Er2 2.388(8) 2_658
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 -0.011 -0.018 -0.020 1489 750 ' '
2 0.462 0.913 0.219 75 39 ' '
3 0.538 0.087 0.781 75 35 ' '
4 0.500 1.000 1.000 54 22 ' '
5 0.395 0.905 0.749 6 2 ' '
6 0.500 1.000 0.500 65 34 ' '
7 0.605 0.095 0.251 6 2 ' '
