#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:08:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179441 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/38/4333845.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_4333845
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 Dy2, CdCl4, 4Cl, 59(H2 O)'
_chemical_formula_sum            'C42 H180 Cd Cl8 Dy2 N28 O73'
_chemical_formula_weight         2967.07
_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                114.113(11)
_cell_angle_beta                 97.361(10)
_cell_angle_gamma                111.001(7)
_cell_formula_units_Z            2
_cell_length_a                   17.016(3)
_cell_length_b                   17.225(3)
_cell_length_c                   20.321(6)
_cell_measurement_temperature    223(2)
_cell_volume                     4805(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.1159
_diffrn_reflns_av_sigmaI/netI    0.1433
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48417
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    2.119
_exptl_absorpt_correction_T_max  0.8488
_exptl_absorpt_correction_T_min  0.7416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            coloress
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_description       prism
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         6.607
_refine_diff_density_min         -2.978
_refine_diff_density_rms         0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         16756
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.1175
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2984
_refine_ls_wR_factor_ref         0.3249
_reflns_number_gt                10813
_reflns_number_total             16756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302145j_si_001_15.cif
_cod_data_source_block           p09
_cod_original_cell_volume        4804.8(19)
_cod_database_code               4333845
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 0.5486(4) -0.0731(4) 0.8446(3) 0.0575(12) Uani 1 1 d .
Cl6 Cl 0.7006(4) -0.3447(4) 0.9014(4) 0.0724(16) Uani 1 1 d .
Cl7 Cl 0.3903(6) -0.0703(5) 0.5982(5) 0.101(2) Uani 1 1 d .
Cl8 Cl 0.9229(9) -0.3830(8) 0.5058(8) 0.185(5) Uani 1 1 d .
O1W O 0.3454(7) 0.0834(8) 0.4711(5) 0.046(3) Uani 1 1 d .
O2W O 0.7237(9) 0.0789(8) 1.0922(6) 0.045(3) Uani 1 1 d .
O3W O 0.5662(7) -0.1765(8) 0.9764(6) 0.037(3) Uani 1 1 d .
O4W O 0.6030(7) -0.0492(9) 1.1299(6) 0.040(3) Uani 1 1 d .
O5W O 0.8600(7) -0.0108(10) 1.0812(6) 0.046(3) Uani 1 1 d .
O6W O 0.2870(8) -0.1758(8) 0.3873(6) 0.034(3) Uani 1 1 d .
O7W O 0.3542(7) -0.0515(8) 0.3319(6) 0.034(3) Uani 1 1 d .
O8W O 0.0958(7) -0.1997(10) 0.3651(7) 0.048(3) Uani 1 1 d .
O9W O 0.7315(8) -0.1993(8) 0.9773(6) 0.038(3) Uani 1 1 d .
O10W O 0.1314(8) -0.0098(9) 0.4109(7) 0.044(3) Uani 1 1 d .
Dy1 Dy 0.70619(4) -0.07222(5) 1.06274(3) 0.0199(2) Uani 1 1 d .
Dy2 Dy 0.23332(4) -0.07150(5) 0.38121(3) 0.0210(2) Uani 1 1 d .
Cl1 Cl 0.9361(3) -0.4329(3) 1.0695(3) 0.0563(13) Uani 1 1 d .
Cl2 Cl 0.6952(3) -0.4415(4) 1.0851(3) 0.0604(13) Uani 1 1 d .
Cl3 Cl 0.8726(3) -0.2446(4) 1.0525(3) 0.0542(12) Uani 1 1 d .
Cl4 Cl 0.9198(3) -0.2455(4) 1.2548(3) 0.0548(12) Uani 1 1 d .
Cd1 Cd 0.85527(9) -0.34240(9) 1.11539(8) 0.0432(4) Uani 1 1 d .
C1 C 0.7458(9) -0.0631(9) 0.9016(7) 0.017(3) Uani 1 1 d .
C2 C 0.7774(10) -0.1273(9) 0.7909(7) 0.020(3) Uani 1 1 d .
H2 H 0.8019 -0.1738 0.7788 0.024 Uiso 1 1 calc R
C3 C 0.8525(10) -0.0247(10) 0.8432(7) 0.023(3) Uani 1 1 d .
H3 H 0.9113 -0.0225 0.8583 0.027 Uiso 1 1 calc R
C4 C 0.7820(9) -0.0427(10) 0.7256(7) 0.017(3) Uani 1 1 d .
C5 C 0.8622(9) 0.1031(8) 0.9705(7) 0.0204(13) Uani 1 1 d D
H5A H 0.9265 0.1240 0.9845 0.024 Uiso 1 1 calc R
H5B H 0.8440 0.1028 1.0143 0.024 Uiso 1 1 calc R
C6 C 0.9144(7) 0.1130(6) 0.8139(6) 0.0204(13) Uani 1 1 d D
H6A H 0.9235 0.1111 0.7667 0.024 Uiso 1 1 calc R
H6B H 0.9711 0.1288 0.8474 0.024 Uiso 1 1 calc R
C7 C 0.7849(9) 0.2019(10) 0.9822(7) 0.020(3) Uani 1 1 d .
C8 C 0.9039(8) 0.2341(9) 0.9338(8) 0.022(3) Uani 1 1 d D
H8 H 0.9673 0.2655 0.9646 0.026 Uiso 1 1 calc R
C9 C 0.8642(9) 0.3043(9) 0.9430(6) 0.018(3) Uani 1 1 d D
H9 H 0.9105 0.3707 0.9779 0.022 Uiso 1 1 calc R
C10 C 0.8482(9) 0.2170(10) 0.8136(7) 0.018(3) Uani 1 1 d .
C11 C 0.7570(9) 0.3411(10) 1.0146(7) 0.0204(13) Uani 1 1 d .
H11A H 0.7293 0.3179 1.0466 0.024 Uiso 1 1 calc R
H11B H 0.8027 0.4073 1.0476 0.024 Uiso 1 1 calc R
C12 C 0.8146(9) 0.3499(10) 0.8463(8) 0.023(3) Uani 1 1 d .
H12A H 0.8177 0.3347 0.7949 0.028 Uiso 1 1 calc R
H12B H 0.8598 0.4158 0.8812 0.028 Uiso 1 1 calc R
C13 C 0.6028(9) 0.3180(10) 0.9616(7) 0.0245(16) Uani 1 1 d .
C14 C 0.7083(10) 0.3916(10) 0.9178(7) 0.022(3) Uani 1 1 d .
H14 H 0.7568 0.4570 0.9520 0.026 Uiso 1 1 calc R
C15 C 0.6218(10) 0.3934(11) 0.8892(8) 0.028(3) Uani 1 1 d .
H15 H 0.6301 0.4594 0.9066 0.034 Uiso 1 1 calc R
C16 C 0.6625(11) 0.3189(12) 0.7863(9) 0.032(3) Uani 1 1 d .
C17 C 0.4847(9) 0.3532(11) 0.9283(8) 0.029(3) Uani 1 1 d .
H17A H 0.4956 0.4191 0.9445 0.034 Uiso 1 1 calc R
H17B H 0.4696 0.3391 0.9684 0.034 Uiso 1 1 calc R
C18 C 0.5325(9) 0.3430(10) 0.7578(7) 0.022(3) Uani 1 1 d .
H18A H 0.5426 0.3247 0.7084 0.026 Uiso 1 1 calc R
H18B H 0.5406 0.4087 0.7793 0.026 Uiso 1 1 calc R
C19 C 0.3349(10) 0.2191(10) 0.8557(7) 0.022(3) Uani 1 1 d .
C20 C 0.3916(8) 0.3074(9) 0.7968(6) 0.024(3) Uani 1 1 d D
H20 H 0.4020 0.3739 0.8136 0.028 Uiso 1 1 calc R
C21 C 0.2937(9) 0.2337(10) 0.7474(7) 0.023(3) Uani 1 1 d .
H21 H 0.2566 0.2646 0.7406 0.027 Uiso 1 1 calc R
C22 C 0.3835(8) 0.2039(10) 0.6772(7) 0.022(3) Uani 1 1 d .
C23 C 0.1812(7) 0.1144(8) 0.7734(7) 0.0204(13) Uani 1 1 d D
H23A H 0.1703 0.1134 0.8193 0.024 Uiso 1 1 calc R
H23B H 0.1371 0.1283 0.7510 0.024 Uiso 1 1 calc R
C24 C 0.2252(9) 0.1036(10) 0.6103(7) 0.023(3) Uani 1 1 d .
H24A H 0.1770 0.1221 0.6105 0.028 Uiso 1 1 calc R
H24B H 0.2440 0.1030 0.5666 0.028 Uiso 1 1 calc R
C25 C 0.1822(9) -0.0424(10) 0.7415(7) 0.0245(16) Uani 1 1 d .
C26 C 0.1286(9) -0.0225(9) 0.6397(7) 0.021(3) Uani 1 1 d .
H26 H 0.0728 -0.0183 0.6268 0.025 Uiso 1 1 calc R
C27 C 0.1130(9) -0.1289(9) 0.6092(7) 0.016(3) Uani 1 1 d .
H27 H 0.0491 -0.1750 0.5843 0.020 Uiso 1 1 calc R
C28 C 0.2020(9) -0.0610(10) 0.5507(7) 0.0245(16) Uani 1 1 d .
C29 C 0.1323(9) -0.2131(9) 0.6812(7) 0.019(3) Uani 1 1 d .
H29A H 0.1342 -0.1990 0.7334 0.023 Uiso 1 1 calc R
H29B H 0.0721 -0.2620 0.6474 0.023 Uiso 1 1 calc R
C30 C 0.1522(12) -0.2344(11) 0.5033(8) 0.034(4) Uani 1 1 d .
H30A H 0.1697 -0.2315 0.4599 0.041 Uiso 1 1 calc R
H30B H 0.0897 -0.2817 0.4840 0.041 Uiso 1 1 calc R
C31 C 0.2510(12) -0.2593(12) 0.7077(9) 0.037(4) Uani 1 1 d .
C32 C 0.1794(10) -0.3131(10) 0.5806(7) 0.021(3) Uani 1 1 d .
H32 H 0.1174 -0.3643 0.5539 0.026 Uiso 1 1 calc R
C33 C 0.2458(10) -0.3536(11) 0.5859(8) 0.030(3) Uani 1 1 d .
H33 H 0.2165 -0.4242 0.5575 0.036 Uiso 1 1 calc R
C34 C 0.2785(10) -0.2669(11) 0.5209(8) 0.029(3) Uani 1 1 d .
C35 C 0.3318(10) -0.3500(13) 0.7002(9) 0.037(4) Uani 1 1 d .
H35A H 0.3030 -0.4199 0.6711 0.044 Uiso 1 1 calc R
H35B H 0.3308 -0.3310 0.7524 0.044 Uiso 1 1 calc R
C36 C 0.3674(9) -0.3499(10) 0.5267(7) 0.0204(13) Uani 1 1 d .
H36A H 0.3840 -0.3332 0.4881 0.024 Uiso 1 1 calc R
H36B H 0.3359 -0.4197 0.5020 0.024 Uiso 1 1 calc R
C37 C 0.4929(11) -0.2656(12) 0.7695(8) 0.033(4) Uani 1 1 d .
C38 C 0.4518(12) -0.3545(12) 0.6368(9) 0.037(4) Uani 1 1 d .
H38 H 0.4215 -0.4252 0.6096 0.044 Uiso 1 1 calc R
C39 C 0.5553(10) -0.3112(10) 0.6741(7) 0.029(3) Uani 1 1 d .
H39 H 0.5738 -0.3625 0.6612 0.035 Uiso 1 1 calc R
C40 C 0.5281(9) -0.2571(10) 0.5902(7) 0.0245(16) Uani 1 1 d .
C41 C 0.6483(9) -0.2341(10) 0.8136(7) 0.021(3) Uani 1 1 d .
H41A H 0.6335 -0.2308 0.8594 0.025 Uiso 1 1 calc R
H41B H 0.6693 -0.2826 0.7952 0.025 Uiso 1 1 calc R
C42 C 0.6870(9) -0.2134(9) 0.6528(7) 0.021(3) Uani 1 1 d .
H42A H 0.7072 -0.2612 0.6490 0.025 Uiso 1 1 calc R
H42B H 0.6963 -0.2001 0.6111 0.025 Uiso 1 1 calc R
N1 N 0.7184(8) -0.1428(9) 0.8329(6) 0.029(3) Uani 1 1 d .
N2 N 0.8192(8) 0.0092(8) 0.9092(6) 0.021(2) Uani 1 1 d .
N3 N 0.7412(7) -0.1275(8) 0.7236(5) 0.0144(9) Uani 1 1 d .
N4 N 0.8486(6) 0.0199(6) 0.7965(5) 0.0144(9) Uani 1 1 d D
N5 N 0.8450(7) 0.1725(7) 0.9566(6) 0.022(3) Uani 1 1 d D
N6 N 0.7988(9) 0.2809(9) 0.9742(8) 0.035(3) Uani 1 1 d D
N7 N 0.8877(7) 0.1867(7) 0.8507(5) 0.016(2) Uani 1 1 d D
N8 N 0.8356(7) 0.2906(9) 0.8660(6) 0.024(3) Uani 1 1 d .
N9 N 0.6881(7) 0.3372(8) 0.9579(6) 0.020(2) Uani 1 1 d .
N10 N 0.5652(7) 0.3475(8) 0.9227(5) 0.019(2) Uani 1 1 d .
N11 N 0.7266(7) 0.3446(8) 0.8474(5) 0.0144(9) Uani 1 1 d .
N12 N 0.5949(7) 0.3385(8) 0.8068(5) 0.0144(9) Uani 1 1 d .
N13 N 0.4089(8) 0.2909(9) 0.8598(6) 0.029(3) Uani 1 1 d D
N14 N 0.2694(6) 0.1897(8) 0.7947(6) 0.027(3) Uani 1 1 d D
N15 N 0.4404(8) 0.2789(9) 0.7467(6) 0.030(3) Uani 1 1 d D
N16 N 0.3006(8) 0.1775(9) 0.6804(6) 0.027(3) Uani 1 1 d .
N17 N 0.1697(7) 0.0215(8) 0.7198(5) 0.0144(9) Uani 1 1 d .
N18 N 0.1496(8) -0.1276(8) 0.6762(6) 0.021(2) Uani 1 1 d .
N19 N 0.1897(8) 0.0078(8) 0.5988(6) 0.022(2) Uani 1 1 d .
N20 N 0.1619(8) -0.1412(9) 0.5570(6) 0.024(3) Uani 1 1 d .
N21 N 0.1934(8) -0.2511(9) 0.6616(6) 0.028(3) Uani 1 1 d .
N22 N 0.2843(8) -0.3157(9) 0.6678(6) 0.028(3) Uani 1 1 d .
N23 N 0.2076(8) -0.2641(10) 0.5397(6) 0.028(3) Uani 1 1 d .
N24 N 0.3079(8) -0.3129(9) 0.5519(6) 0.024(3) Uani 1 1 d .
N25 N 0.4243(7) -0.3132(9) 0.7011(6) 0.025(3) Uani 1 1 d .
N26 N 0.5681(9) -0.2624(9) 0.7549(6) 0.033(3) Uani 1 1 d .
N27 N 0.4502(9) -0.3158(10) 0.5871(7) 0.034(3) Uani 1 1 d .
N28 N 0.5932(7) -0.2534(8) 0.6424(5) 0.0144(9) Uani 1 1 d .
O1 O 0.7077(7) -0.0561(7) 0.9521(5) 0.028(2) Uani 1 1 d .
O2 O 0.7327(7) 0.1680(8) 1.0076(6) 0.034(3) Uani 1 1 d .
O3 O 0.5711(7) 0.2846(8) 1.0011(7) 0.042(3) Uani 1 1 d .
O4 O 0.3288(7) 0.1907(7) 0.9026(5) 0.028(2) Uani 1 1 d .
O5 O 0.2124(6) -0.0224(6) 0.8048(4) 0.0189(19) Uani 1 1 d .
O6 O 0.2662(8) -0.2221(9) 0.7767(6) 0.043(3) Uani 1 1 d .
O7 O 0.4837(8) -0.2327(9) 0.8315(6) 0.044(3) Uani 1 1 d .
O8 O 0.7686(6) -0.0245(7) 0.6764(5) 0.026(2) Uani 1 1 d .
O9 O 0.8330(7) 0.1916(7) 0.7479(5) 0.033(2) Uani 1 1 d .
O10 O 0.6635(7) 0.2822(9) 0.7193(6) 0.039(3) Uani 1 1 d .
O11 O 0.4092(7) 0.1668(8) 0.6217(5) 0.033(2) Uani 1 1 d .
O12 O 0.2449(6) -0.0550(7) 0.5051(5) 0.026(2) Uani 1 1 d .
O13 O 0.3172(8) -0.2323(10) 0.4869(6) 0.044(3) Uani 1 1 d .
O14 O 0.5438(8) -0.2212(9) 0.5498(6) 0.048(3) 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'
Dy Dy -0.1892 4.4098 '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
Cl6 O9W Dy1 156.3(6) . .
O3W Dy1 O2W 106.1(4) . .
O3W Dy1 O4 80.8(4) . 2_657
O2W Dy1 O4 147.1(3) . 2_657
O3W Dy1 O5W 145.7(4) . .
O2W Dy1 O5W 86.5(5) . .
O4 Dy1 O5W 106.0(4) 2_657 .
O3W Dy1 O1 74.0(4) . .
O2W Dy1 O1 71.6(3) . .
O4 Dy1 O1 139.6(3) 2_657 .
O5W Dy1 O1 80.4(3) . .
O3W Dy1 O5 143.5(3) . 2_657
O2W Dy1 O5 76.0(3) . 2_657
O4 Dy1 O5 80.0(3) 2_657 2_657
O5W Dy1 O5 69.9(3) . 2_657
O1 Dy1 O5 136.9(3) . 2_657
O3W Dy1 O9W 78.6(4) . .
O2W Dy1 O9W 141.9(3) . .
O4 Dy1 O9W 70.7(3) 2_657 .
O5W Dy1 O9W 72.5(4) . .
O1 Dy1 O9W 73.7(3) . .
O5 Dy1 O9W 122.8(3) 2_657 .
O3W Dy1 O4W 73.3(4) . .
O2W Dy1 O4W 74.8(4) . .
O4 Dy1 O4W 76.7(4) 2_657 .
O5W Dy1 O4W 140.9(4) . .
O1 Dy1 O4W 123.3(3) . .
O5 Dy1 O4W 72.3(4) 2_657 .
O9W Dy1 O4W 139.7(4) . .
O6W Dy2 O10W 145.8(4) . .
O6W Dy2 O1W 106.0(4) . .
O10W Dy2 O1W 86.2(5) . .
O6W Dy2 O9 81.4(4) . 2_656
O10W Dy2 O9 105.9(4) . 2_656
O1W Dy2 O9 146.9(3) . 2_656
O6W Dy2 O7W 72.3(3) . .
O10W Dy2 O7W 141.8(4) . .
O1W Dy2 O7W 75.5(4) . .
O9 Dy2 O7W 76.3(4) 2_656 .
O6W Dy2 O12 73.8(3) . .
O10W Dy2 O12 80.2(3) . .
O1W Dy2 O12 72.1(3) . .
O9 Dy2 O12 139.6(3) 2_656 .
O7W Dy2 O12 123.4(3) . .
O6W Dy2 O8 144.3(3) . 2_656
O10W Dy2 O8 69.3(3) . 2_656
O1W Dy2 O8 75.2(4) . 2_656
O9 Dy2 O8 80.5(3) 2_656 2_656
O7W Dy2 O8 73.6(3) . 2_656
O12 Dy2 O8 136.2(3) . 2_656
O6W Dy2 O8W 80.3(4) . .
O10W Dy2 O8W 71.5(4) . .
O1W Dy2 O8W 142.4(4) . .
O9 Dy2 O8W 70.1(4) 2_656 .
O7W Dy2 O8W 139.2(4) . .
O12 Dy2 O8W 74.5(4) . .
O8 Dy2 O8W 121.1(3) 2_656 .
Cl1 Cd1 Cl4 108.31(18) . .
Cl1 Cd1 Cl3 105.63(17) . .
Cl4 Cd1 Cl3 112.64(18) . .
Cl1 Cd1 Cl2 114.23(17) . .
Cl4 Cd1 Cl2 107.37(18) . .
Cl3 Cd1 Cl2 108.78(18) . .
O1 C1 N2 123.7(12) . .
O1 C1 N1 125.5(12) . .
N2 C1 N1 110.9(11) . .
N1 C2 N3 115.2(11) . .
N1 C2 C3 105.7(10) . .
N3 C2 C3 104.7(10) . .
N1 C2 H2 110.3 . .
N3 C2 H2 110.3 . .
C3 C2 H2 110.3 . .
N4 C3 N2 113.5(10) . .
N4 C3 C2 102.1(9) . .
N2 C3 C2 101.5(10) . .
N4 C3 H3 112.9 . .
N2 C3 H3 112.9 . .
C2 C3 H3 112.9 . .
O8 C4 N3 127.8(13) . .
O8 C4 N4 125.3(12) . .
N3 C4 N4 106.8(10) . .
N2 C5 N5 115.4(10) . .
N2 C5 H5A 108.4 . .
N5 C5 H5A 108.4 . .
N2 C5 H5B 108.4 . .
N5 C5 H5B 108.4 . .
H5A C5 H5B 107.5 . .
N4 C6 N7 111.9(9) . .
N4 C6 H6A 109.2 . .
N7 C6 H6A 109.2 . .
N4 C6 H6B 109.2 . .
N7 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
O2 C7 N5 127.2(12) . .
O2 C7 N6 126.5(12) . .
N5 C7 N6 106.3(10) . .
N5 C8 N7 112.3(10) . .
N5 C8 C9 100.9(9) . .
N7 C8 C9 101.0(9) . .
N5 C8 H8 113.7 . .
N7 C8 H8 113.7 . .
C9 C8 H8 113.7 . .
N6 C9 N8 116.6(11) . .
N6 C9 C8 105.5(9) . .
N8 C9 C8 104.6(10) . .
N6 C9 H9 109.9 . .
N8 C9 H9 109.9 . .
C8 C9 H9 109.9 . .
O9 C10 N7 125.6(12) . .
O9 C10 N8 125.5(12) . .
N7 C10 N8 108.6(10) . .
N9 C11 N6 110.1(10) . .
N9 C11 H11A 109.6 . .
N6 C11 H11A 109.6 . .
N9 C11 H11B 109.6 . .
N6 C11 H11B 109.6 . .
H11A C11 H11B 108.2 . .
N8 C12 N11 115.4(10) . .
N8 C12 H12A 108.4 . .
N11 C12 H12A 108.4 . .
N8 C12 H12B 108.4 . .
N11 C12 H12B 108.4 . .
H12A C12 H12B 107.5 . .
O3 C13 N10 126.1(13) . .
O3 C13 N9 123.6(13) . .
N10 C13 N9 110.1(10) . .
N9 C14 N11 114.5(11) . .
N9 C14 C15 105.4(11) . .
N11 C14 C15 103.0(10) . .
N9 C14 H14 111.2 . .
N11 C14 H14 111.2 . .
C15 C14 H14 111.2 . .
N10 C15 N12 114.0(12) . .
N10 C15 C14 101.8(10) . .
N12 C15 C14 104.9(11) . .
N10 C15 H15 111.8 . .
N12 C15 H15 111.8 . .
C14 C15 H15 111.8 . .
O10 C16 N11 124.7(14) . .
O10 C16 N12 124.2(14) . .
N11 C16 N12 111.1(12) . .
N10 C17 N13 116.1(11) . .
N10 C17 H17A 108.3 . .
N13 C17 H17A 108.3 . .
N10 C17 H17B 108.3 . .
N13 C17 H17B 108.3 . .
H17A C17 H17B 107.4 . .
N12 C18 N15 111.3(10) . .
N12 C18 H18A 109.4 . .
N15 C18 H18A 109.4 . .
N12 C18 H18B 109.4 . .
N15 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
O4 C19 N14 125.9(13) . .
O4 C19 N13 126.3(13) . .
N14 C19 N13 107.6(10) . .
N15 C20 N13 111.0(9) . .
N15 C20 C21 102.8(10) . .
N13 C20 C21 105.3(10) . .
N15 C20 H20 112.4 . .
N13 C20 H20 112.4 . .
C21 C20 H20 112.4 . .
N16 C21 N14 115.7(12) . .
N16 C21 C20 103.6(10) . .
N14 C21 C20 99.9(9) . .
N16 C21 H21 112.2 . .
N14 C21 H21 112.2 . .
C20 C21 H21 112.2 . .
O11 C22 N16 128.3(13) . .
O11 C22 N15 123.2(12) . .
N16 C22 N15 108.5(12) . .
N17 C23 N14 112.8(10) . .
N17 C23 H23A 109.0 . .
N14 C23 H23A 109.0 . .
N17 C23 H23B 109.0 . .
N14 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
N19 C24 N16 116.4(11) . .
N19 C24 H24A 108.2 . .
N16 C24 H24A 108.2 . .
N19 C24 H24B 108.2 . .
N16 C24 H24B 108.2 . .
H24A C24 H24B 107.3 . .
O5 C25 N18 129.5(13) . .
O5 C25 N17 124.0(13) . .
N18 C25 N17 106.4(10) . .
N17 C26 N19 114.3(11) . .
N17 C26 C27 103.6(9) . .
N19 C26 C27 100.3(10) . .
N17 C26 H26 112.5 . .
N19 C26 H26 112.5 . .
C27 C26 H26 112.5 . .
N18 C27 N20 114.2(11) . .
N18 C27 C26 102.5(9) . .
N20 C27 C26 103.7(10) . .
N18 C27 H27 111.9 . .
N20 C27 H27 111.9 . .
C26 C27 H27 111.9 . .
O12 C28 N19 125.1(13) . .
O12 C28 N20 125.0(13) . .
N19 C28 N20 109.8(11) . .
N21 C29 N18 114.5(11) . .
N21 C29 H29A 108.6 . .
N18 C29 H29A 108.6 . .
N21 C29 H29B 108.6 . .
N18 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
N20 C30 N23 111.1(12) . .
N20 C30 H30A 109.4 . .
N23 C30 H30A 109.4 . .
N20 C30 H30B 109.4 . .
N23 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
O6 C31 N22 125.8(15) . .
O6 C31 N21 122.7(15) . .
N22 C31 N21 111.4(12) . .
N23 C32 N21 115.0(11) . .
N23 C32 C33 103.7(11) . .
N21 C32 C33 102.5(10) . .
N23 C32 H32 111.7 . .
N21 C32 H32 111.7 . .
C33 C32 H32 111.7 . .
N24 C33 N22 114.0(12) . .
N24 C33 C32 102.0(11) . .
N22 C33 C32 104.3(12) . .
N24 C33 H33 111.9 . .
N22 C33 H33 111.9 . .
C32 C33 H33 111.9 . .
O13 C34 N23 129.1(15) . .
O13 C34 N24 122.6(14) . .
N23 C34 N24 108.2(11) . .
N22 C35 N25 111.8(12) . .
N22 C35 H35A 109.3 . .
N25 C35 H35A 109.3 . .
N22 C35 H35B 109.3 . .
N25 C35 H35B 109.3 . .
H35A C35 H35B 107.9 . .
N24 C36 N27 115.4(11) . .
N24 C36 H36A 108.4 . .
N27 C36 H36A 108.4 . .
N24 C36 H36B 108.4 . .
N27 C36 H36B 108.4 . .
H36A C36 H36B 107.5 . .
O7 C37 N26 127.0(15) . .
O7 C37 N25 123.8(15) . .
N26 C37 N25 109.2(12) . .
N27 C38 N25 113.9(13) . .
N27 C38 C39 100.3(12) . .
N25 C38 C39 102.6(12) . .
N27 C38 H38 113.0 . .
N25 C38 H38 113.0 . .
C39 C38 H38 113.0 . .
N28 C39 N26 116.6(12) . .
N28 C39 C38 104.6(11) . .
N26 C39 C38 103.0(12) . .
N28 C39 H39 110.7 . .
N26 C39 H39 110.7 . .
C38 C39 H39 110.7 . .
O14 C40 N27 128.4(14) . .
O14 C40 N28 124.1(13) . .
N27 C40 N28 106.9(11) . .
N1 C41 N26 111.9(11) . .
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 114.9(11) . .
N3 C42 H42A 108.5 . .
N28 C42 H42A 108.5 . .
N3 C42 H42B 108.5 . .
N28 C42 H42B 108.5 . .
H42A C42 H42B 107.5 . .
C1 N1 C2 111.1(11) . .
C1 N1 C41 122.6(11) . .
C2 N1 C41 125.4(12) . .
C1 N2 C5 126.2(11) . .
C1 N2 C3 110.4(11) . .
C5 N2 C3 123.3(11) . .
C4 N3 C2 113.8(11) . .
C4 N3 C42 120.7(10) . .
C2 N3 C42 122.9(10) . .
C4 N4 C6 121.8(10) . .
C4 N4 C3 112.7(10) . .
C6 N4 C3 124.7(10) . .
C7 N5 C8 113.2(9) . .
C7 N5 C5 121.6(9) . .
C8 N5 C5 123.3(10) . .
C9 N6 C7 113.8(11) . .
C9 N6 C11 127.5(11) . .
C7 N6 C11 117.3(10) . .
C10 N7 C6 123.3(10) . .
C10 N7 C8 115.0(9) . .
C6 N7 C8 121.7(9) . .
C12 N8 C10 121.0(10) . .
C12 N8 C9 127.3(11) . .
C10 N8 C9 110.6(10) . .
C13 N9 C14 108.4(10) . .
C13 N9 C11 122.2(10) . .
C14 N9 C11 124.0(11) . .
C13 N10 C17 121.9(11) . .
C13 N10 C15 114.0(11) . .
C17 N10 C15 122.6(11) . .
C16 N11 C14 111.2(11) . .
C16 N11 C12 123.9(10) . .
C14 N11 C12 122.9(10) . .
C16 N12 C18 122.1(10) . .
C16 N12 C15 109.1(11) . .
C18 N12 C15 123.1(11) . .
C19 N13 C20 111.4(11) . .
C19 N13 C17 121.4(10) . .
C20 N13 C17 125.6(12) . .
C19 N14 C23 122.2(10) . .
C19 N14 C21 115.5(10) . .
C23 N14 C21 122.1(10) . .
C22 N15 C20 110.4(11) . .
C22 N15 C18 122.6(10) . .
C20 N15 C18 123.0(11) . .
C22 N16 C21 114.5(12) . .
C22 N16 C24 119.4(11) . .
C21 N16 C24 125.2(12) . .
C25 N17 C26 112.2(11) . .
C25 N17 C23 123.5(10) . .
C26 N17 C23 123.3(10) . .
C25 N18 C27 115.2(11) . .
C25 N18 C29 119.3(10) . .
C27 N18 C29 123.2(11) . .
C28 N19 C24 125.4(11) . .
C28 N19 C26 113.4(11) . .
C24 N19 C26 121.1(11) . .
C28 N20 C27 112.4(11) . .
C28 N20 C30 123.0(11) . .
C27 N20 C30 123.0(11) . .
C31 N21 C29 127.3(11) . .
C31 N21 C32 110.9(12) . .
C29 N21 C32 119.5(11) . .
C31 N22 C35 122.4(12) . .
C31 N22 C33 110.7(12) . .
C35 N22 C33 125.3(13) . .
C34 N23 C32 114.1(11) . .
C34 N23 C30 120.3(11) . .
C32 N23 C30 123.8(12) . .
C34 N24 C36 122.2(11) . .
C34 N24 C33 111.5(11) . .
C36 N24 C33 121.6(12) . .
C37 N25 C38 111.6(12) . .
C37 N25 C35 119.6(11) . .
C38 N25 C35 123.5(13) . .
C37 N26 C39 112.8(12) . .
C37 N26 C41 122.5(11) . .
C39 N26 C41 123.1(12) . .
C40 N27 C38 116.5(13) . .
C40 N27 C36 120.7(11) . .
C38 N27 C36 122.1(13) . .
C40 N28 C39 111.6(11) . .
C40 N28 C42 125.7(10) . .
C39 N28 C42 121.5(11) . .
C1 O1 Dy1 143.4(9) . .
C19 O4 Dy1 153.2(9) . 2_657
C25 O5 Dy1 159.8(9) . 2_657
C4 O8 Dy2 158.0(9) . 2_656
C10 O9 Dy2 151.7(10) . 2_656
C28 O12 Dy2 144.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl6 O9W 2.150(13) .
O1W Dy2 2.360(11) .
O2W Dy1 2.313(11) .
O3W Dy1 2.295(10) .
O4W Dy1 2.404(10) .
O5W Dy1 2.356(10) .
O6W Dy2 2.325(10) .
O7W Dy2 2.378(9) .
O8W Dy2 2.443(11) .
O9W Dy1 2.398(10) .
O10W Dy2 2.359(10) .
Dy1 O4 2.329(10) 2_657
Dy1 O1 2.377(8) .
Dy1 O5 2.379(8) 2_657
Dy2 O9 2.360(10) 2_656
Dy2 O12 2.388(8) .
Dy2 O8 2.391(9) 2_656
Cl1 Cd1 2.423(5) .
Cl2 Cd1 2.469(5) .
Cl3 Cd1 2.461(5) .
Cl4 Cd1 2.458(5) .
C1 O1 1.269(15) .
C1 N2 1.347(17) .
C1 N1 1.364(18) .
C2 N1 1.421(17) .
C2 N3 1.425(15) .
C2 C3 1.54(2) .
C2 H2 0.9900 .
C3 N4 1.455(15) .
C3 N2 1.500(16) .
C3 H3 0.9900 .
C4 O8 1.182(15) .
C4 N3 1.355(17) .
C4 N4 1.399(16) .
C5 N2 1.406(17) .
C5 N5 1.450(2) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.449(2) .
C6 N7 1.449(2) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.179(16) .
C7 N5 1.365(16) .
C7 N6 1.375(17) .
C8 N5 1.450(2) .
C8 N7 1.480(16) .
C8 C9 1.547(18) .
C8 H8 0.9900 .
C9 N6 1.368(13) .
C9 N8 1.470(14) .
C9 H9 0.9900 .
C10 O9 1.180(15) .
C10 N7 1.318(15) .
C10 N8 1.393(17) .
C11 N9 1.497(16) .
C11 N6 1.497(17) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.375(17) .
C12 N11 1.470(16) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.238(16) .
C13 N10 1.313(17) .
C13 N9 1.388(17) .
C14 N9 1.457(16) .
C14 N11 1.465(16) .
C14 C15 1.53(2) .
C14 H14 0.9900 .
C15 N10 1.442(17) .
C15 N12 1.451(18) .
C15 H15 0.9900 .
C16 O10 1.252(17) .
C16 N11 1.336(18) .
C16 N12 1.376(18) .
C17 N10 1.423(18) .
C17 N13 1.442(19) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N12 1.406(17) .
C18 N15 1.480(17) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.235(15) .
C19 N14 1.330(17) .
C19 N13 1.377(19) .
C20 N15 1.439(2) .
C20 N13 1.440(2) .
C20 C21 1.551(17) .
C20 H20 0.9900 .
C21 N16 1.361(18) .
C21 N14 1.463(16) .
C21 H21 0.9900 .
C22 O11 1.269(16) .
C22 N16 1.337(18) .
C22 N15 1.364(18) .
C23 N17 1.442(17) .
C23 N14 1.449(2) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N19 1.440(18) .
C24 N16 1.475(18) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.177(15) .
C25 N18 1.364(18) .
C25 N17 1.410(17) .
C26 N17 1.426(15) .
C26 N19 1.494(16) .
C26 C27 1.580(18) .
C26 H26 0.9900 .
C27 N18 1.410(16) .
C27 N20 1.424(16) .
C27 H27 0.9900 .
C28 O12 1.265(15) .
C28 N19 1.299(18) .
C28 N20 1.372(18) .
C29 N21 1.432(17) .
C29 N18 1.443(16) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N20 1.458(19) .
C30 N23 1.476(18) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.224(18) .
C31 N22 1.34(2) .
C31 N21 1.352(19) .
C32 N23 1.420(17) .
C32 N21 1.478(17) .
C32 C33 1.54(2) .
C32 H32 0.9900 .
C33 N24 1.462(17) .
C33 N22 1.466(17) .
C33 H33 0.9900 .
C34 O13 1.200(17) .
C34 N23 1.324(19) .
C34 N24 1.372(18) .
C35 N22 1.400(18) .
C35 N25 1.464(19) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N24 1.423(17) .
C36 N27 1.487(17) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.210(17) .
C37 N26 1.34(2) .
C37 N25 1.392(19) .
C38 N27 1.420(18) .
C38 N25 1.439(18) .
C38 C39 1.58(2) .
C38 H38 0.9900 .
C39 N28 1.411(17) .
C39 N26 1.448(18) .
C39 H39 0.9900 .
C40 O14 1.216(16) .
C40 N27 1.323(19) .
C40 N28 1.397(17) .
C41 N1 1.443(19) .
C41 N26 1.468(18) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N3 1.433(17) .
C42 N28 1.440(16) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O4 Dy1 2.329(9) 2_657
O5 Dy1 2.379(8) 2_657
O8 Dy2 2.391(9) 2_656
O9 Dy2 2.360(10) 2_656
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 -0.012 -0.013 -0.015 1720 1065 ' '
2 0.455 0.893 0.207 69 40 ' '
3 0.545 0.106 0.793 69 30 ' '
4 0.500 1.000 1.000 47 22 ' '
5 0.500 1.000 0.500 44 18 ' '
