#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:32:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180439 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/08/7210804.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_7210804
loop_
_publ_author_name
'Zhao, Yi'
'Liang, Li-Li'
'Chen, Kai'
'Zhang, Ting'
'Xiao, Xin'
'Zhang, Yun-Qian'
'Tao, Zhu'
'Xue, Sai-Feng'
'Zhu, Qian-Jiang'
_publ_section_title
;
 Inorganic anion-aided coordination of lanthanide metal ions to
 cucurbituril and supramolecular self-assembly: potential applications in
 the separation of light lanthanides
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              7987
_journal_paper_doi               10.1039/c3ce40568k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C36 H92 Cd Cl5 N24 O40 Y'
_chemical_formula_weight         1879.90
_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                64.897(2)
_cell_angle_beta                 80.888(2)
_cell_angle_gamma                81.7570(10)
_cell_formula_units_Z            2
_cell_length_a                   15.1118(8)
_cell_length_b                   15.5851(8)
_cell_length_c                   17.0616(12)
_cell_measurement_temperature    223(2)
_cell_volume                     3579.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42892
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.403
_exptl_absorpt_correction_T_max  0.7863
_exptl_absorpt_correction_T_min  0.7118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         13809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0529
_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)+(0.0821P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                9103
_reflns_number_total             13809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40568k.txt
_cod_data_source_block           p200
_cod_database_code               7210804
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 0.98764(8) -0.19800(10) 0.54416(9) 0.0695(4) Uani 1 1 d .
O1W O 1.36828(19) 0.0647(2) 0.66403(18) 0.0500(7) Uani 1 1 d .
O2W O 1.25998(19) 0.23603(19) 0.61283(18) 0.0466(7) Uani 1 1 d .
O3W O 1.06635(18) 0.1327(2) 0.64330(17) 0.0456(7) Uani 1 1 d .
O4W O 1.10498(18) -0.0174(2) 0.80194(18) 0.0478(7) Uani 1 1 d .
Y2 Y 1.20876(2) 0.08445(3) 0.69372(2) 0.03113(11) Uani 1 1 d .
Cl1 Cl 1.51227(10) -0.75854(12) 0.84861(13) 0.0952(5) Uani 1 1 d .
Cl2 Cl 1.62507(10) -0.53066(11) 0.80542(16) 0.1126(7) Uani 1 1 d .
Cl3 Cl 1.35230(10) -0.53187(14) 0.83539(15) 0.1344(9) Uani 1 1 d .
Cl4 Cl 1.4898(3) -0.6756(3) 1.03896(15) 0.274(3) Uani 1 1 d .
Cd1 Cd 1.49461(3) -0.61890(3) 0.88433(3) 0.07840(17) Uani 1 1 d .
C1 C 1.1283(2) 0.2401(3) 0.7922(2) 0.0326(8) Uani 1 1 d .
C2 C 1.0662(3) 0.3480(3) 0.8509(2) 0.0354(9) Uani 1 1 d .
H2 H 1.0566 0.4175 0.8170 0.042 Uiso 1 1 calc R
C3 C 1.1640(3) 0.3157(3) 0.8730(2) 0.0383(9) Uani 1 1 d .
H3 H 1.2004 0.3707 0.8524 0.046 Uiso 1 1 calc R
C4 C 1.0666(3) 0.2723(3) 1.0024(3) 0.0422(10) Uani 1 1 d .
C5 C 1.2853(2) 0.2112(3) 0.8248(2) 0.0356(9) Uani 1 1 d .
H5A H 1.2997 0.2048 0.7694 0.043 Uiso 1 1 calc R
H5B H 1.3273 0.2530 0.8259 0.043 Uiso 1 1 calc R
C6 C 1.2293(3) 0.2303(3) 1.0182(3) 0.0452(10) Uani 1 1 d .
H6A H 1.2797 0.2696 0.9887 0.054 Uiso 1 1 calc R
H6B H 1.2113 0.2345 1.0743 0.054 Uiso 1 1 calc R
C7 C 1.2886(2) 0.0375(3) 0.8894(2) 0.0337(9) Uani 1 1 d .
C8 C 1.3271(3) 0.1032(3) 0.9776(2) 0.0367(9) Uani 1 1 d .
H8 H 1.3852 0.1295 0.9705 0.044 Uiso 1 1 calc R
C9 C 1.3351(2) -0.0060(3) 1.0251(2) 0.0366(9) Uani 1 1 d .
H9 H 1.3977 -0.0312 1.0371 0.044 Uiso 1 1 calc R
C10 C 1.2344(3) 0.0576(3) 1.1095(3) 0.0377(9) Uani 1 1 d .
C11 C 1.3204(3) -0.1346(3) 0.9744(2) 0.0355(9) Uani 1 1 d .
H11A H 1.3272 -0.1350 0.9165 0.043 Uiso 1 1 calc R
H11B H 1.3767 -0.1632 1.0002 0.043 Uiso 1 1 calc R
C12 C 1.2678(3) -0.1154(3) 1.1767(2) 0.0419(10) Uani 1 1 d .
H12A H 1.3277 -0.1493 1.1857 0.050 Uiso 1 1 calc R
H12B H 1.2437 -0.1061 1.2296 0.050 Uiso 1 1 calc R
C13 C 1.1891(3) -0.2201(3) 0.9945(3) 0.0384(9) Uani 1 1 d .
C14 C 1.2425(3) -0.2376(3) 1.1210(2) 0.0368(9) Uani 1 1 d .
H14 H 1.2992 -0.2752 1.1418 0.044 Uiso 1 1 calc R
C15 C 1.1659(2) -0.3003(3) 1.1459(2) 0.0374(9) Uani 1 1 d .
H15 H 1.1857 -0.3681 1.1784 0.045 Uiso 1 1 calc R
C16 C 1.1288(3) -0.1951(3) 1.2113(2) 0.0374(9) Uani 1 1 d .
C17 C 1.0803(3) -0.3424(3) 1.0510(3) 0.0442(10) Uani 1 1 d .
H17A H 1.0951 -0.3408 0.9924 0.053 Uiso 1 1 calc R
H17B H 1.0931 -0.4081 1.0927 0.053 Uiso 1 1 calc R
C18 C 1.0204(3) -0.3142(3) 1.2481(2) 0.0372(9) Uani 1 1 d .
H18A H 1.0372 -0.3828 1.2720 0.045 Uiso 1 1 calc R
H18B H 1.0009 -0.2965 1.2972 0.045 Uiso 1 1 calc R
C19 C 1.2142(2) 0.0930(3) 0.4851(2) 0.0336(9) Uani 1 1 d .
C20 C 1.2216(3) 0.1117(3) 0.3427(2) 0.0382(9) Uani 1 1 d .
H20 H 1.1800 0.1561 0.3009 0.046 Uiso 1 1 calc R
C21 C 1.1798(3) 0.0175(3) 0.4033(2) 0.0380(9) Uani 1 1 d .
H21 H 1.1181 0.0171 0.3908 0.046 Uiso 1 1 calc R
C22 C 1.3115(3) -0.0144(3) 0.3230(3) 0.0401(9) Uani 1 1 d .
C23 C 1.1389(2) -0.0533(3) 0.5685(2) 0.0363(9) Uani 1 1 d .
H23A H 1.1119 -0.0222 0.6069 0.044 Uiso 1 1 calc R
H23B H 1.0906 -0.0783 0.5544 0.044 Uiso 1 1 calc R
C24 C 1.2334(3) -0.1547(3) 0.4295(3) 0.0442(10) Uani 1 1 d .
H24A H 1.2631 -0.1846 0.3909 0.053 Uiso 1 1 calc R
H24B H 1.1696 -0.1662 0.4405 0.053 Uiso 1 1 calc R
C25 C 1.2507(3) -0.1324(3) 0.6738(2) 0.0346(9) Uani 1 1 d .
C26 C 1.2218(3) -0.2165(3) 0.5964(2) 0.0392(9) Uani 1 1 d .
H26 H 1.1679 -0.2509 0.6067 0.047 Uiso 1 1 calc R
C27 C 1.2919(3) -0.2743(3) 0.6595(2) 0.0369(9) Uani 1 1 d .
H27 H 1.2697 -0.3351 0.7034 0.044 Uiso 1 1 calc R
C28 C 1.3554(3) -0.2488(3) 0.5198(3) 0.0438(10) Uani 1 1 d .
C29 C 1.3539(2) -0.2428(3) 0.7761(2) 0.0398(9) Uani 1 1 d .
H29A H 1.3439 -0.3093 0.8140 0.048 Uiso 1 1 calc R
H29B H 1.3295 -0.2044 0.8089 0.048 Uiso 1 1 calc R
C30 C 1.4496(3) -0.3517(3) 0.6337(3) 0.0407(9) Uani 1 1 d .
H30A H 1.4320 -0.4084 0.6853 0.049 Uiso 1 1 calc R
H30B H 1.4780 -0.3725 0.5882 0.049 Uiso 1 1 calc R
C31 C 1.4921(3) -0.1693(3) 0.7630(2) 0.0372(9) Uani 1 1 d .
C32 C 1.5113(2) -0.3084(3) 0.7404(2) 0.0357(9) Uani 1 1 d .
H32 H 1.5014 -0.3716 0.7882 0.043 Uiso 1 1 calc R
C33 C 1.6044(2) -0.2760(3) 0.7380(2) 0.0347(9) Uani 1 1 d .
H33 H 1.6389 -0.3247 0.7843 0.042 Uiso 1 1 calc R
C34 C 1.5956(3) -0.2839(3) 0.6063(3) 0.0397(9) Uani 1 1 d .
C35 C 1.6470(3) -0.1453(3) 0.7746(2) 0.0409(9) Uani 1 1 d .
H35A H 1.6144 -0.1106 0.8082 0.049 Uiso 1 1 calc R
H35B H 1.6879 -0.1952 0.8122 0.049 Uiso 1 1 calc R
C36 C 1.7409(3) -0.2473(3) 0.6253(3) 0.0394(9) Uani 1 1 d .
H36A H 1.7609 -0.2659 0.5768 0.047 Uiso 1 1 calc R
H36B H 1.7761 -0.2882 0.6734 0.047 Uiso 1 1 calc R
N1 N 1.0536(2) 0.2938(2) 0.80205(19) 0.0338(7) Uani 1 1 d .
N2 N 1.1959(2) 0.2554(2) 0.8280(2) 0.0359(7) Uani 1 1 d .
N3 N 1.0144(2) 0.3157(2) 0.9367(2) 0.0395(8) Uani 1 1 d .
N4 N 1.1547(2) 0.2679(2) 0.9660(2) 0.0446(8) Uani 1 1 d .
N5 N 1.2993(2) 0.1204(2) 0.8936(2) 0.0398(8) Uani 1 1 d .
N6 N 1.3058(2) -0.0363(2) 0.9649(2) 0.0352(7) Uani 1 1 d .
N7 N 1.2591(2) 0.1334(2) 1.0337(2) 0.0426(8) Uani 1 1 d .
N8 N 1.2763(2) -0.0235(2) 1.1046(2) 0.0385(8) Uani 1 1 d .
N9 N 1.2492(2) -0.1920(2) 1.02730(19) 0.0370(7) Uani 1 1 d .
N10 N 1.1379(2) -0.2823(2) 1.0615(2) 0.0384(8) Uani 1 1 d .
N11 N 1.2109(2) -0.1730(2) 1.1641(2) 0.0361(7) Uani 1 1 d .
N12 N 1.0996(2) -0.2647(2) 1.1986(2) 0.0352(7) Uani 1 1 d .
N13 N 1.2402(2) 0.1493(2) 0.40184(19) 0.0356(7) Uani 1 1 d .
N14 N 1.1807(2) 0.0165(2) 0.48900(19) 0.0364(7) Uani 1 1 d .
N15 N 1.3004(2) 0.0806(2) 0.2994(2) 0.0394(8) Uani 1 1 d .
N16 N 1.2412(2) -0.0539(2) 0.3862(2) 0.0431(8) Uani 1 1 d .
N17 N 1.2018(2) -0.1316(2) 0.6142(2) 0.0368(7) Uani 1 1 d .
N18 N 1.3058(2) -0.2124(2) 0.7003(2) 0.0348(7) Uani 1 1 d .
N19 N 1.2728(2) -0.1994(3) 0.5118(2) 0.0450(8) Uani 1 1 d .
N20 N 1.3695(2) -0.2904(2) 0.6040(2) 0.0407(8) Uani 1 1 d .
N21 N 1.4509(2) -0.2338(2) 0.7533(2) 0.0351(7) Uani 1 1 d .
N22 N 1.5820(2) -0.1904(2) 0.7519(2) 0.0380(8) Uani 1 1 d .
N23 N 1.5140(2) -0.3092(2) 0.6549(2) 0.0373(8) Uani 1 1 d .
N24 N 1.6474(2) -0.2636(2) 0.6528(2) 0.0351(7) Uani 1 1 d .
O1 O 1.13634(17) 0.18777(18) 0.75354(16) 0.0372(6) Uani 1 1 d .
O2 O 1.26803(19) 0.02937(19) 0.82551(17) 0.0427(7) Uani 1 1 d .
O3 O 1.1832(2) -0.1952(2) 0.91639(18) 0.0479(7) Uani 1 1 d .
O4 O 1.0414(2) 0.2433(2) 1.0793(2) 0.0598(9) Uani 1 1 d .
O5 O 1.1869(2) 0.0651(2) 1.17089(18) 0.0500(7) Uani 1 1 d .
O6 O 1.09020(19) -0.1544(2) 1.25780(19) 0.0492(7) Uani 1 1 d .
O7 O 1.22241(17) 0.10945(18) 0.54833(16) 0.0376(6) Uani 1 1 d .
O8 O 1.24546(19) -0.06851(18) 0.70003(17) 0.0423(7) Uani 1 1 d .
O9 O 1.45479(18) -0.10027(19) 0.77863(17) 0.0407(6) Uani 1 1 d .
O10 O 1.36987(19) -0.0574(2) 0.2935(2) 0.0505(7) Uani 1 1 d .
O11 O 1.4056(2) -0.2579(3) 0.4591(2) 0.0644(9) Uani 1 1 d .
O12 O 1.6163(2) -0.2827(2) 0.53329(19) 0.0541(8) 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'
Y Y -2.7962 3.5667 '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 Y2 O2 77.16(9) . .
O1 Y2 O7 126.60(9) . .
O2 Y2 O7 150.98(9) . .
O1 Y2 O8 151.04(9) . .
O2 Y2 O8 86.70(9) . .
O7 Y2 O8 77.28(9) . .
O1 Y2 O2W 70.65(9) . .
O2 Y2 O2W 104.84(10) . .
O7 Y2 O2W 73.43(9) . .
O8 Y2 O2W 137.56(9) . .
O1 Y2 O3W 72.74(9) . .
O2 Y2 O3W 137.36(9) . .
O7 Y2 O3W 71.07(9) . .
O8 Y2 O3W 105.85(10) . .
O2W Y2 O3W 92.96(11) . .
O1 Y2 O1W 123.44(10) . .
O2 Y2 O1W 72.91(10) . .
O7 Y2 O1W 79.22(10) . .
O8 Y2 O1W 72.60(10) . .
O2W Y2 O1W 72.28(10) . .
O3W Y2 O1W 149.64(10) . .
O1 Y2 O4W 80.29(9) . .
O2 Y2 O4W 73.02(10) . .
O7 Y2 O4W 122.84(10) . .
O8 Y2 O4W 72.00(9) . .
O2W Y2 O4W 150.40(9) . .
O3W Y2 O4W 72.70(10) . .
O1W Y2 O4W 131.53(10) . .
Cl4 Cd1 Cl3 110.53(11) . .
Cl4 Cd1 Cl2 113.09(16) . .
Cl3 Cd1 Cl2 113.33(6) . .
Cl4 Cd1 Cl1 107.82(12) . .
Cl3 Cd1 Cl1 106.45(8) . .
Cl2 Cd1 Cl1 105.10(6) . .
O1 C1 N1 125.5(4) . .
O1 C1 N2 124.8(3) . .
N1 C1 N2 109.6(3) . .
N3 C2 N1 112.7(3) . .
N3 C2 C3 102.8(3) . .
N1 C2 C3 102.8(3) . .
N3 C2 H2 112.6 . .
N1 C2 H2 112.6 . .
C3 C2 H2 112.6 . .
N4 C3 N2 115.0(3) . .
N4 C3 C2 103.7(3) . .
N2 C3 C2 103.7(3) . .
N4 C3 H3 111.3 . .
N2 C3 H3 111.3 . .
C2 C3 H3 111.3 . .
O4 C4 N3 126.4(4) . .
O4 C4 N4 125.9(4) . .
N3 C4 N4 107.7(3) . .
N5 C5 N2 114.5(3) . .
N5 C5 H5A 108.6 . .
N2 C5 H5A 108.6 . .
N5 C5 H5B 108.6 . .
N2 C5 H5B 108.6 . .
H5A C5 H5B 107.6 . .
N7 C6 N4 113.3(3) . .
N7 C6 H6A 108.9 . .
N4 C6 H6A 108.9 . .
N7 C6 H6B 108.9 . .
N4 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
O2 C7 N6 124.2(3) . .
O2 C7 N5 125.8(3) . .
N6 C7 N5 109.9(3) . .
N7 C8 N5 114.6(3) . .
N7 C8 C9 103.7(3) . .
N5 C8 C9 103.3(3) . .
N7 C8 H8 111.6 . .
N5 C8 H8 111.6 . .
C9 C8 H8 111.6 . .
N8 C9 N6 115.6(3) . .
N8 C9 C8 103.3(3) . .
N6 C9 C8 103.5(3) . .
N8 C9 H9 111.3 . .
N6 C9 H9 111.3 . .
C8 C9 H9 111.3 . .
O5 C10 N8 127.4(4) . .
O5 C10 N7 124.0(4) . .
N8 C10 N7 108.5(3) . .
N9 C11 N6 113.9(3) . .
N9 C11 H11A 108.8 . .
N6 C11 H11A 108.8 . .
N9 C11 H11B 108.8 . .
N6 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
N11 C12 N8 113.6(3) . .
N11 C12 H12A 108.8 . .
N8 C12 H12A 108.8 . .
N11 C12 H12B 108.8 . .
N8 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
O3 C13 N9 125.6(4) . .
O3 C13 N10 125.7(4) . .
N9 C13 N10 108.7(3) . .
N9 C14 N11 114.3(3) . .
N9 C14 C15 104.1(3) . .
N11 C14 C15 103.3(3) . .
N9 C14 H14 111.6 . .
N11 C14 H14 111.6 . .
C15 C14 H14 111.6 . .
N12 C15 N10 113.6(3) . .
N12 C15 C14 104.4(3) . .
N10 C15 C14 103.1(3) . .
N12 C15 H15 111.7 . .
N10 C15 H15 111.7 . .
C14 C15 H15 111.7 . .
O6 C16 N12 127.5(4) . .
O6 C16 N11 123.1(4) . .
N12 C16 N11 109.5(3) . .
N3 C17 N10 114.2(3) 2_757 .
N3 C17 H17A 108.7 2_757 .
N10 C17 H17A 108.7 . .
N3 C17 H17B 108.7 2_757 .
N10 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
N1 C18 N12 113.8(3) 2_757 .
N1 C18 H18A 108.8 2_757 .
N12 C18 H18A 108.8 . .
N1 C18 H18B 108.8 2_757 .
N12 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
O7 C19 N14 125.6(3) . .
O7 C19 N13 124.5(4) . .
N14 C19 N13 109.9(3) . .
N15 C20 N13 114.2(3) . .
N15 C20 C21 102.9(3) . .
N13 C20 C21 103.8(3) . .
N15 C20 H20 111.8 . .
N13 C20 H20 111.8 . .
C21 C20 H20 111.8 . .
N16 C21 N14 114.6(3) . .
N16 C21 C20 103.6(3) . .
N14 C21 C20 101.8(3) . .
N16 C21 H21 112.0 . .
N14 C21 H21 112.0 . .
C20 C21 H21 112.0 . .
O10 C22 N15 126.9(4) . .
O10 C22 N16 125.9(4) . .
N15 C22 N16 107.2(3) . .
N17 C23 N14 112.8(3) . .
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 . .
N16 C24 N19 113.2(3) . .
N16 C24 H24A 108.9 . .
N19 C24 H24A 108.9 . .
N16 C24 H24B 108.9 . .
N19 C24 H24B 108.9 . .
H24A C24 H24B 107.7 . .
O8 C25 N18 125.4(4) . .
O8 C25 N17 125.0(4) . .
N18 C25 N17 109.6(3) . .
N19 C26 N17 113.5(3) . .
N19 C26 C27 102.2(3) . .
N17 C26 C27 101.7(3) . .
N19 C26 H26 112.8 . .
N17 C26 H26 112.8 . .
C27 C26 H26 112.8 . .
N20 C27 N18 114.0(3) . .
N20 C27 C26 104.3(3) . .
N18 C27 C26 104.2(3) . .
N20 C27 H27 111.3 . .
N18 C27 H27 111.3 . .
C26 C27 H27 111.3 . .
O11 C28 N20 126.2(4) . .
O11 C28 N19 124.4(4) . .
N20 C28 N19 109.3(3) . .
N18 C29 N21 112.7(3) . .
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 114.6(3) . .
N23 C30 H30A 108.6 . .
N20 C30 H30A 108.6 . .
N23 C30 H30B 108.6 . .
N20 C30 H30B 108.6 . .
H30A C30 H30B 107.6 . .
O9 C31 N21 126.4(4) . .
O9 C31 N22 125.4(4) . .
N21 C31 N22 108.2(3) . .
N21 C32 N23 114.5(3) . .
N21 C32 C33 101.8(3) . .
N23 C32 C33 103.4(3) . .
N21 C32 H32 112.1 . .
N23 C32 H32 112.1 . .
C33 C32 H32 112.1 . .
N22 C33 N24 115.6(3) . .
N22 C33 C32 103.4(3) . .
N24 C33 C32 103.4(3) . .
N22 C33 H33 111.3 . .
N24 C33 H33 111.3 . .
C32 C33 H33 111.3 . .
O12 C34 N24 126.9(4) . .
O12 C34 N23 124.1(4) . .
N24 C34 N23 109.0(3) . .
N15 C35 N22 114.0(3) 2_856 .
N15 C35 H35A 108.7 2_856 .
N22 C35 H35A 108.7 . .
N15 C35 H35B 108.7 2_856 .
N22 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
N24 C36 N13 114.0(3) . 2_856
N24 C36 H36A 108.8 . .
N13 C36 H36A 108.8 2_856 .
N24 C36 H36B 108.8 . .
N13 C36 H36B 108.8 2_856 .
H36A C36 H36B 107.7 . .
C1 N1 C18 122.8(3) . 2_757
C1 N1 C2 111.9(3) . .
C18 N1 C2 123.4(3) 2_757 .
C1 N2 C5 123.1(3) . .
C1 N2 C3 111.5(3) . .
C5 N2 C3 125.3(3) . .
C4 N3 C17 123.7(3) . 2_757
C4 N3 C2 113.0(3) . .
C17 N3 C2 122.5(3) 2_757 .
C4 N4 C3 112.7(3) . .
C4 N4 C6 122.3(3) . .
C3 N4 C6 124.5(4) . .
C7 N5 C5 123.8(3) . .
C7 N5 C8 111.1(3) . .
C5 N5 C8 125.0(3) . .
C7 N6 C9 112.0(3) . .
C7 N6 C11 123.0(3) . .
C9 N6 C11 122.4(3) . .
C10 N7 C6 123.2(3) . .
C10 N7 C8 111.3(3) . .
C6 N7 C8 125.1(3) . .
C10 N8 C9 113.0(3) . .
C10 N8 C12 121.9(3) . .
C9 N8 C12 124.9(3) . .
C13 N9 C11 123.3(3) . .
C13 N9 C14 112.5(3) . .
C11 N9 C14 123.6(3) . .
C13 N10 C17 123.6(3) . .
C13 N10 C15 111.6(3) . .
C17 N10 C15 122.8(3) . .
C16 N11 C12 123.0(3) . .
C16 N11 C14 110.7(3) . .
C12 N11 C14 123.9(3) . .
C16 N12 C15 112.0(3) . .
C16 N12 C18 123.6(3) . .
C15 N12 C18 122.9(3) . .
C19 N13 C20 111.8(3) . .
C19 N13 C36 122.4(3) . 2_856
C20 N13 C36 123.5(3) . 2_856
C19 N14 C23 123.4(3) . .
C19 N14 C21 112.7(3) . .
C23 N14 C21 123.4(3) . .
C22 N15 C20 114.2(3) . .
C22 N15 C35 121.9(3) . 2_856
C20 N15 C35 122.8(3) . 2_856
C22 N16 C24 122.8(3) . .
C22 N16 C21 112.1(3) . .
C24 N16 C21 125.1(3) . .
C25 N17 C23 124.2(3) . .
C25 N17 C26 113.0(3) . .
C23 N17 C26 122.7(3) . .
C25 N18 C29 122.4(3) . .
C25 N18 C27 111.3(3) . .
C29 N18 C27 124.3(3) . .
C28 N19 C26 111.9(3) . .
C28 N19 C24 122.6(3) . .
C26 N19 C24 123.9(3) . .
C28 N20 C30 122.3(3) . .
C28 N20 C27 111.8(3) . .
C30 N20 C27 125.6(3) . .
C31 N21 C32 114.0(3) . .
C31 N21 C29 122.6(3) . .
C32 N21 C29 121.6(3) . .
C31 N22 C33 112.6(3) . .
C31 N22 C35 122.4(3) . .
C33 N22 C35 123.2(3) . .
C34 N23 C30 124.3(3) . .
C34 N23 C32 111.2(3) . .
C30 N23 C32 123.0(3) . .
C34 N24 C33 113.0(3) . .
C34 N24 C36 122.7(3) . .
C33 N24 C36 123.5(3) . .
C1 O1 Y2 157.4(3) . .
C7 O2 Y2 154.2(2) . .
C19 O7 Y2 156.9(3) . .
C25 O8 Y2 155.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Y2 2.386(3) .
O2W Y2 2.346(3) .
O3W Y2 2.347(3) .
O4W Y2 2.387(3) .
Y2 O1 2.317(2) .
Y2 O2 2.318(3) .
Y2 O7 2.321(2) .
Y2 O8 2.329(3) .
Cl1 Cd1 2.4670(19) .
Cl2 Cd1 2.4406(16) .
Cl3 Cd1 2.4358(16) .
Cl4 Cd1 2.393(3) .
C1 O1 1.232(4) .
C1 N1 1.338(5) .
C1 N2 1.366(5) .
C2 N3 1.460(5) .
C2 N1 1.462(5) .
C2 C3 1.542(6) .
C2 H2 0.9900 .
C3 N4 1.431(5) .
C3 N2 1.439(5) .
C3 H3 0.9900 .
C4 O4 1.207(5) .
C4 N3 1.349(5) .
C4 N4 1.383(5) .
C5 N5 1.417(5) .
C5 N2 1.430(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.434(5) .
C6 N4 1.447(5) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.241(4) .
C7 N6 1.346(5) .
C7 N5 1.356(5) .
C8 N7 1.459(5) .
C8 N5 1.460(5) .
C8 C9 1.539(6) .
C8 H8 0.9900 .
C9 N8 1.441(5) .
C9 N6 1.445(5) .
C9 H9 0.9900 .
C10 O5 1.211(4) .
C10 N8 1.360(5) .
C10 N7 1.372(5) .
C11 N9 1.434(5) .
C11 N6 1.458(5) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.425(5) .
C12 N8 1.445(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.235(5) .
C13 N9 1.344(5) .
C13 N10 1.357(5) .
C14 N9 1.442(5) .
C14 N11 1.470(5) .
C14 C15 1.513(6) .
C14 H14 0.9900 .
C15 N12 1.449(4) .
C15 N10 1.465(5) .
C15 H15 0.9900 .
C16 O6 1.244(5) .
C16 N12 1.336(5) .
C16 N11 1.370(5) .
C17 N3 1.440(5) 2_757
C17 N10 1.447(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N1 1.433(5) 2_757
C18 N12 1.460(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O7 1.237(4) .
C19 N14 1.333(5) .
C19 N13 1.344(5) .
C20 N15 1.434(5) .
C20 N13 1.442(5) .
C20 C21 1.548(6) .
C20 H20 0.9900 .
C21 N16 1.442(5) .
C21 N14 1.458(5) .
C21 H21 0.9900 .
C22 O10 1.206(5) .
C22 N15 1.352(5) .
C22 N16 1.390(5) .
C23 N17 1.447(5) .
C23 N14 1.448(5) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.439(5) .
C24 N19 1.459(5) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O8 1.241(4) .
C25 N18 1.340(5) .
C25 N17 1.344(5) .
C26 N19 1.459(5) .
C26 N17 1.460(5) .
C26 C27 1.535(6) .
C26 H26 0.9900 .
C27 N20 1.449(5) .
C27 N18 1.461(5) .
C27 H27 0.9900 .
C28 O11 1.230(5) .
C28 N20 1.341(5) .
C28 N19 1.364(5) .
C29 N18 1.450(5) .
C29 N21 1.467(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N23 1.420(5) .
C30 N20 1.444(5) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O9 1.253(5) .
C31 N21 1.334(5) .
C31 N22 1.354(5) .
C32 N21 1.442(5) .
C32 N23 1.458(5) .
C32 C33 1.550(5) .
C32 H32 0.9900 .
C33 N22 1.437(5) .
C33 N24 1.439(5) .
C33 H33 0.9900 .
C34 O12 1.228(5) .
C34 N24 1.351(5) .
C34 N23 1.378(5) .
C35 N15 1.441(5) 2_856
C35 N22 1.470(5) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N24 1.440(5) .
C36 N13 1.453(5) 2_856
C36 H36A 0.9800 .
C36 H36B 0.9800 .
N1 C18 1.433(5) 2_757
N3 C17 1.440(5) 2_757
N13 C36 1.453(5) 2_856
N15 C35 1.441(5) 2_856
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 0.000 0.000 0.000 95 37 ' '
2 -0.065 0.500 0.269 1090 405 ' '
3 0.500 1.000 0.500 93 38 ' '
