#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:32:58 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180439 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/08/7210803.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_7210803
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 H76 Cd Cl16 N24 O29 Zn4'
_chemical_formula_weight         2250.29
_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                113.108(3)
_cell_angle_beta                 107.716(3)
_cell_angle_gamma                98.386(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5123(7)
_cell_length_b                   15.0065(10)
_cell_length_c                   15.3954(16)
_cell_measurement_temperature    223(2)
_cell_volume                     2028.0(3)
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20696
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  0.7105
_exptl_absorpt_correction_T_min  0.6514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.827
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.1108
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1026P)²+67.4450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3192
_refine_ls_wR_factor_ref         0.3226
_reflns_number_gt                6118
_reflns_number_total             7021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40568k.txt
_cod_data_source_block           p103
_cod_database_code               7210803
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
Zn1 Zn 0.11446(16) 0.33684(11) 0.67495(12) 0.0310(4) Uani 1 1 d .
Zn2 Zn 0.31090(16) 0.59371(11) 1.28726(12) 0.0310(4) Uani 1 1 d .
Cl1 Cl 0.0256(4) 0.1673(2) 0.6027(3) 0.0389(8) Uani 1 1 d .
Cl2 Cl -0.0059(4) 0.4231(3) 0.6107(3) 0.0417(8) Uani 1 1 d .
Cl3 Cl 0.1934(4) 0.4096(3) 0.8468(3) 0.0397(8) Uani 1 1 d .
Cl4 Cl 0.2917(12) 0.3613(13) 0.6510(11) 0.190(6) Uani 1 1 d .
Cl5 Cl 0.4035(4) 0.5659(3) 1.1687(3) 0.0441(9) Uani 1 1 d .
Cl6 Cl 0.3100(4) 0.7563(3) 1.3548(3) 0.0439(9) Uani 1 1 d .
Cl7 Cl 0.4148(6) 0.5430(4) 1.4012(4) 0.0672(13) Uani 1 1 d .
Cl8 Cl 0.1157(12) 0.4962(9) 1.2161(11) 0.174(5) Uani 1 1 d .
O1W O 0.9962(9) 0.2100(7) 1.0218(7) 0.032(2) Uani 1 1 d .
O2W O 0.9447(9) -0.0812(7) 0.8350(7) 0.035(2) Uani 1 1 d .
O3W O 0.9419(9) 0.2336(7) 0.8268(7) 0.037(2) Uani 1 1 d .
O4W O 0.8281(10) 0.0252(8) 0.6663(7) 0.043(2) Uani 1 1 d .
O5W O 0.8126(12) 0.0191(8) 0.9687(8) 0.051(3) Uani 1 1 d .
Cd1 Cd 0.8774(2) 0.07154(18) 0.84617(18) 0.0447(6) Uani 0.50 1 d P
C1 C 0.5942(12) 0.1721(9) 0.8466(9) 0.022(2) Uani 1 1 d .
C2 C 0.3609(11) 0.1507(8) 0.7554(8) 0.017(2) Uani 1 1 d .
H2 H 0.3256 0.1694 0.6996 0.020 Uiso 1 1 calc R
C3 C 0.4144(11) 0.2442(8) 0.8627(9) 0.021(2) Uani 1 1 d .
H3 H 0.4155 0.3082 0.8579 0.026 Uiso 1 1 calc R
C4 C 0.2191(11) 0.1276(8) 0.8407(9) 0.020(2) Uani 1 1 d .
C5 C 0.6584(12) 0.3275(9) 1.0084(9) 0.024(2) Uani 1 1 d .
H5A H 0.7523 0.3269 1.0102 0.029 Uiso 1 1 calc R
H5B H 0.6453 0.3909 1.0086 0.029 Uiso 1 1 calc R
C6 C 0.3108(12) 0.2931(9) 0.9977(9) 0.025(2) Uani 1 1 d .
H6A H 0.2160 0.2749 0.9954 0.030 Uiso 1 1 calc R
H6B H 0.3299 0.3601 1.0001 0.030 Uiso 1 1 calc R
C7 C 0.7583(11) 0.3170(8) 1.1699(9) 0.021(2) Uani 1 1 d .
C8 C 0.5550(11) 0.3670(8) 1.1420(8) 0.021(2) Uani 1 1 d .
H8 H 0.5598 0.4358 1.1485 0.025 Uiso 1 1 calc R
C9 C 0.6042(12) 0.3686(9) 1.2494(9) 0.022(2) Uani 1 1 d .
H9 H 0.6226 0.4367 1.3059 0.027 Uiso 1 1 calc R
C10 C 0.3741(12) 0.2582(9) 1.1469(9) 0.025(2) Uani 1 1 d .
C11 C 0.8241(11) 0.3408(8) 1.3487(9) 0.021(2) Uani 1 1 d .
H11A H 0.8254 0.3981 1.4088 0.025 Uiso 1 1 calc R
H11B H 0.9195 0.3521 1.3508 0.025 Uiso 1 1 calc R
C12 C 0.4760(13) 0.2773(9) 1.3225(9) 0.023(2) Uani 1 1 d .
H12A H 0.3765 0.2540 1.3085 0.028 Uiso 1 1 calc R
H12B H 0.5187 0.3421 1.3858 0.028 Uiso 1 1 calc R
C13 C 0.8437(12) 0.1731(9) 1.3271(9) 0.027(3) Uani 1 1 d .
C14 C 0.6881(11) 0.2291(8) 1.4017(9) 0.022(2) Uani 1 1 d .
H14 H 0.7152 0.2842 1.4721 0.026 Uiso 1 1 calc R
C15 C 0.7012(11) 0.1257(8) 1.4010(9) 0.020(2) Uani 1 1 d .
H15 H 0.7430 0.1336 1.4715 0.024 Uiso 1 1 calc R
C16 C 0.4674(11) 0.1074(9) 1.3079(9) 0.022(2) Uani 1 1 d .
C17 C 0.1550(12) -0.0107(8) 0.6656(9) 0.020(2) Uani 1 1 d .
H17A H 0.1399 -0.0008 0.6044 0.025 Uiso 1 1 calc R
H17B H 0.0642 -0.0263 0.6702 0.025 Uiso 1 1 calc R
C18 C 0.4893(12) 0.0384(8) 0.6667(9) 0.021(2) Uani 1 1 d .
H18A H 0.4321 0.0413 0.6049 0.026 Uiso 1 1 calc R
H18B H 0.5864 0.0525 0.6725 0.026 Uiso 1 1 calc R
N1 N 0.4827(9) 0.1171(8) 0.7546(7) 0.023(2) Uani 1 1 d .
N2 N 0.5551(9) 0.2422(7) 0.9137(7) 0.0201(19) Uani 1 1 d .
N3 N 0.2487(9) 0.0819(7) 0.7559(7) 0.0194(19) Uani 1 1 d .
N4 N 0.3148(10) 0.2200(7) 0.9045(7) 0.023(2) Uani 1 1 d .
N5 N 0.6502(10) 0.3259(7) 1.0994(7) 0.023(2) Uani 1 1 d .
N6 N 0.7315(10) 0.3394(8) 1.2561(7) 0.023(2) Uani 1 1 d .
N7 N 0.4097(9) 0.3002(7) 1.0912(7) 0.022(2) Uani 1 1 d .
N8 N 0.4885(10) 0.2938(7) 1.2382(7) 0.022(2) Uani 1 1 d .
N9 N 0.7839(10) 0.2480(7) 1.3556(8) 0.023(2) Uani 1 1 d .
N10 N 0.7884(10) 0.0969(7) 1.3453(7) 0.022(2) Uani 1 1 d .
N11 N 0.5421(10) 0.2034(7) 1.3384(7) 0.0200(19) Uani 1 1 d .
N12 N 0.5563(10) 0.0613(7) 1.3468(8) 0.024(2) Uani 1 1 d .
O1 O 0.7125(8) 0.1614(6) 0.8659(6) 0.0253(18) Uani 1 1 d .
O2 O 0.8621(9) 0.2960(7) 1.1591(7) 0.033(2) Uani 1 1 d .
O3 O 0.9334(10) 0.1740(7) 1.2908(8) 0.040(2) Uani 1 1 d .
O4 O 0.1182(8) 0.0916(6) 0.8547(7) 0.0270(18) Uani 1 1 d .
O5 O 0.2595(8) 0.2021(6) 1.1227(7) 0.0270(18) Uani 1 1 d .
O6 O 0.3401(8) 0.0698(6) 1.2583(7) 0.0292(19) 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'
Zn Zn 0.2839 1.4301 '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
Cl4 Zn1 Cl2 103.5(4) . .
Cl4 Zn1 Cl3 102.8(4) . .
Cl2 Zn1 Cl3 111.88(15) . .
Cl4 Zn1 Cl1 105.4(5) . .
Cl2 Zn1 Cl1 119.13(15) . .
Cl3 Zn1 Cl1 112.07(14) . .
Cl8 Zn2 Cl7 101.6(4) . .
Cl8 Zn2 Cl6 111.7(4) . .
Cl7 Zn2 Cl6 115.30(18) . .
Cl8 Zn2 Cl5 107.3(4) . .
Cl7 Zn2 Cl5 111.24(19) . .
Cl6 Zn2 Cl5 109.26(15) . .
O1 Cd1 O4W 98.2(3) . .
O1 Cd1 O1W 76.3(3) . .
O4W Cd1 O1W 144.2(3) . .
O1 Cd1 O6 80.1(3) . 2_657
O4W Cd1 O6 72.4(3) . 2_657
O1W Cd1 O6 138.5(3) . 2_657
O1 Cd1 O2W 147.2(3) . .
O4W Cd1 O2W 93.5(4) . .
O1W Cd1 O2W 110.3(3) . .
O6 Cd1 O2W 74.4(3) 2_657 .
O1 Cd1 O4 142.7(3) . 1_655
O4W Cd1 O4 81.2(3) . 1_655
O1W Cd1 O4 82.7(3) . 1_655
O6 Cd1 O4 133.2(3) 2_657 1_655
O2W Cd1 O4 69.3(3) . 1_655
O1 Cd1 O5W 82.5(3) . .
O4W Cd1 O5W 145.1(4) . .
O1W Cd1 O5W 70.1(3) . .
O6 Cd1 O5W 73.4(3) 2_657 .
O2W Cd1 O5W 70.7(4) . .
O4 Cd1 O5W 118.7(4) 1_655 .
O1 Cd1 O3W 69.5(3) . .
O4W Cd1 O3W 70.3(3) . .
O1W Cd1 O3W 74.7(3) . .
O6 Cd1 O3W 126.9(3) 2_657 .
O2W Cd1 O3W 143.1(3) . .
O4 Cd1 O3W 75.5(3) 1_655 .
O5W Cd1 O3W 139.3(4) . .
O1 C1 N1 125.4(11) . .
O1 C1 N2 125.5(10) . .
N1 C1 N2 109.1(10) . .
N1 C2 N3 115.2(9) . .
N1 C2 C3 103.9(8) . .
N3 C2 C3 103.2(8) . .
N1 C2 H2 111.3 . .
N3 C2 H2 111.3 . .
C3 C2 H2 111.3 . .
N4 C3 N2 114.4(10) . .
N4 C3 C2 102.9(8) . .
N2 C3 C2 102.7(8) . .
N4 C3 H3 112.0 . .
N2 C3 H3 112.0 . .
C2 C3 H3 112.0 . .
O4 C4 N4 125.5(10) . .
O4 C4 N3 125.5(10) . .
N4 C4 N3 109.0(9) . .
N5 C5 N2 113.2(9) . .
N5 C5 H5A 108.9 . .
N2 C5 H5A 108.9 . .
N5 C5 H5B 108.9 . .
N2 C5 H5B 108.9 . .
H5A C5 H5B 107.8 . .
N4 C6 N7 114.1(10) . .
N4 C6 H6A 108.7 . .
N7 C6 H6A 108.7 . .
N4 C6 H6B 108.7 . .
N7 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
O2 C7 N6 125.7(11) . .
O2 C7 N5 126.5(11) . .
N6 C7 N5 107.8(10) . .
N5 C8 N7 115.2(9) . .
N5 C8 C9 103.7(9) . .
N7 C8 C9 102.0(9) . .
N5 C8 H8 111.7 . .
N7 C8 H8 111.7 . .
C9 C8 H8 111.7 . .
N8 C9 N6 114.9(9) . .
N8 C9 C8 103.2(9) . .
N6 C9 C8 102.0(9) . .
N8 C9 H9 112.0 . .
N6 C9 H9 112.0 . .
C8 C9 H9 112.0 . .
O5 C10 N7 126.1(11) . .
O5 C10 N8 126.0(11) . .
N7 C10 N8 107.9(10) . .
N6 C11 N9 113.5(9) . .
N6 C11 H11A 108.9 . .
N9 C11 H11A 108.9 . .
N6 C11 H11B 108.9 . .
N9 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N8 C12 N11 113.2(9) . .
N8 C12 H12A 108.9 . .
N11 C12 H12A 108.9 . .
N8 C12 H12B 108.9 . .
N11 C12 H12B 108.9 . .
H12A C12 H12B 107.8 . .
O3 C13 N9 125.2(11) . .
O3 C13 N10 125.9(12) . .
N9 C13 N10 108.9(10) . .
N11 C14 N9 114.7(10) . .
N11 C14 C15 102.8(9) . .
N9 C14 C15 101.9(9) . .
N11 C14 H14 112.2 . .
N9 C14 H14 112.2 . .
C15 C14 H14 112.2 . .
N10 C15 N12 114.3(9) . .
N10 C15 C14 103.7(9) . .
N12 C15 C14 102.4(9) . .
N10 C15 H15 111.9 . .
N12 C15 H15 111.9 . .
C14 C15 H15 111.9 . .
O6 C16 N11 125.6(11) . .
O6 C16 N12 125.9(11) . .
N11 C16 N12 108.4(9) . .
N3 C17 N10 111.6(9) . 2_657
N3 C17 H17A 109.3 . .
N10 C17 H17A 109.3 2_657 .
N3 C17 H17B 109.3 . .
N10 C17 H17B 109.3 2_657 .
H17A C17 H17B 108.0 . .
N12 C18 N1 115.1(10) 2_657 .
N12 C18 H18A 108.5 2_657 .
N1 C18 H18A 108.5 . .
N12 C18 H18B 108.5 2_657 .
N1 C18 H18B 108.5 . .
H18A C18 H18B 107.5 . .
C1 N1 C18 123.3(10) . .
C1 N1 C2 112.0(9) . .
C18 N1 C2 124.7(9) . .
C1 N2 C5 121.4(9) . .
C1 N2 C3 111.6(9) . .
C5 N2 C3 122.8(9) . .
C4 N3 C17 123.1(9) . .
C4 N3 C2 111.7(9) . .
C17 N3 C2 122.9(9) . .
C4 N4 C6 124.7(9) . .
C4 N4 C3 112.5(9) . .
C6 N4 C3 122.4(9) . .
C7 N5 C5 122.2(10) . .
C7 N5 C8 112.3(9) . .
C5 N5 C8 122.3(10) . .
C7 N6 C11 124.0(10) . .
C7 N6 C9 113.4(9) . .
C11 N6 C9 122.5(9) . .
C10 N7 C6 123.9(10) . .
C10 N7 C8 113.5(9) . .
C6 N7 C8 122.0(9) . .
C10 N8 C9 112.8(9) . .
C10 N8 C12 121.1(10) . .
C9 N8 C12 124.1(9) . .
C13 N9 C11 122.0(9) . .
C13 N9 C14 113.0(9) . .
C11 N9 C14 124.7(9) . .
C13 N10 C15 111.7(10) . .
C13 N10 C17 121.8(9) . 2_657
C15 N10 C17 124.4(9) . 2_657
C16 N11 C14 113.5(9) . .
C16 N11 C12 122.3(10) . .
C14 N11 C12 123.5(9) . .
C16 N12 C18 123.1(9) . 2_657
C16 N12 C15 112.4(9) . .
C18 N12 C15 124.5(10) 2_657 .
C1 O1 Cd1 155.5(8) . .
C4 O4 Cd1 152.4(8) . 1_455
C16 O6 Cd1 154.1(8) . 2_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Cl4 2.017(12) .
Zn1 Cl2 2.231(4) .
Zn1 Cl3 2.239(4) .
Zn1 Cl1 2.244(4) .
Zn2 Cl8 2.013(12) .
Zn2 Cl7 2.230(5) .
Zn2 Cl6 2.248(4) .
Zn2 Cl5 2.249(4) .
O1W Cd1 2.443(9) .
O2W Cd1 2.455(10) .
O3W Cd1 2.583(10) .
O4W Cd1 2.436(10) .
O5W Cd1 2.536(11) .
Cd1 O1 2.365(8) .
Cd1 O6 2.446(9) 2_657
Cd1 O4 2.462(8) 1_655
C1 O1 1.238(14) .
C1 N1 1.360(15) .
C1 N2 1.369(15) .
C2 N1 1.446(14) .
C2 N3 1.454(14) .
C2 C3 1.549(15) .
C2 H2 0.9900 .
C3 N4 1.458(14) .
C3 N2 1.460(14) .
C3 H3 0.9900 .
C4 O4 1.236(14) .
C4 N4 1.349(14) .
C4 N3 1.370(14) .
C5 N5 1.438(15) .
C5 N2 1.452(14) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.442(15) .
C6 N7 1.450(15) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.219(14) .
C7 N6 1.364(15) .
C7 N5 1.378(15) .
C8 N5 1.440(15) .
C8 N7 1.470(14) .
C8 C9 1.563(16) .
C8 H8 0.9900 .
C9 N8 1.447(15) .
C9 N6 1.455(15) .
C9 H9 0.9900 .
C10 O5 1.218(15) .
C10 N7 1.351(16) .
C10 N8 1.379(15) .
C11 N6 1.451(15) .
C11 N9 1.450(14) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.451(15) .
C12 N11 1.451(14) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.234(15) .
C13 N9 1.356(16) .
C13 N10 1.371(15) .
C14 N11 1.441(14) .
C14 N9 1.451(15) .
C14 C15 1.573(15) .
C14 H14 0.9900 .
C15 N10 1.438(14) .
C15 N12 1.454(14) .
C15 H15 0.9900 .
C16 O6 1.229(14) .
C16 N11 1.353(15) .
C16 N12 1.372(15) .
C17 N3 1.444(14) .
C17 N10 1.474(14) 2_657
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N12 1.414(14) 2_657
C18 N1 1.434(14) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
N10 C17 1.474(14) 2_657
N12 C18 1.414(14) 2_657
O4 Cd1 2.462(8) 1_455
O6 Cd1 2.446(8) 2_657
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 -0.001 0.500 1.000 37 16 ' '
2 0.242 0.280 0.429 79 31 ' '
3 0.500 1.000 1.000 90 26 ' '
4 0.756 0.720 0.570 79 31 ' '
