#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:03:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179360 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/57/4325739.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_4325739
loop_
_publ_author_name
'Wen-Jian Chen'
'Da-Hai Yu'
'Xin Xiao'
'Yun-Qian Zhang'
'Qian-Jiang Zhu'
'Sai-Feng Xue'
'Zhu Tao'
'Gang Wei'
_publ_section_title
;
 Difference of Coordination between Alkali- and Alkaline-Earth-Metal Ions
 to a Symmetrical α,α',δ,δ'-Tetramethylcucurbit[6]uril
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6956
_journal_page_last               6964
_journal_paper_doi               10.1021/ic200109s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C80 H104 N48 Na2 O32, 2Cl, 24(H2 O)'
_chemical_formula_sum            'C80 H152 Cl2 N48 Na2 O56'
_chemical_formula_weight         2799.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.947(5)
_cell_length_b                   31.395(6)
_cell_length_c                   32.718(7)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      2.14
_cell_volume                     23571(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            39284
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.9697
_exptl_absorpt_correction_T_min  0.9576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       prism
_exptl_crystal_F_000             11776
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.000032(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0787
_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)+(0.0975P)²+153.2177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2350
_reflns_number_gt                3736
_reflns_number_total             5578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200109s_si_003_02.cif
_cod_data_source_block           complex02
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4325739
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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
O1W O 0.56679(16) 0.17597(10) 0.12628(10) 0.0694(10) Uani 1 1 d .
O2W O 0.6250 0.1250 0.1968(2) 0.0969(19) Uani 1 2 d S
O3W O 0.4521(4) 0.1250 0.1250 0.176(4) Uani 1 2 d S
Na1 Na 0.53704(13) 0.12499(8) 0.17030(10) 0.0442(7) Uani 0.50 1 d P
Cl1 Cl 0.2874(2) 0.38539(14) 0.13018(14) 0.1276(14) Uani 0.50 1 d P
C1 C 0.45324(18) 0.25902(12) 0.12984(11) 0.0410(9) Uani 1 1 d .
C2 C 0.36185(18) 0.28150(13) 0.10749(11) 0.0448(10) Uani 1 1 d .
H2 H 0.3557 0.3107 0.0969 0.054 Uiso 1 1 calc R
C3 C 0.36265(16) 0.28144(13) 0.15471(11) 0.0434(9) Uani 1 1 d .
H3 H 0.3575 0.3104 0.1661 0.052 Uiso 1 1 calc R
C4 C 0.28423(17) 0.24025(13) 0.13096(11) 0.0419(9) Uani 1 1 d .
C5 C 0.44244(16) 0.26161(12) 0.20549(11) 0.0405(9) Uani 1 1 d .
H5A H 0.4327 0.2881 0.2198 0.049 Uiso 1 1 calc R
H5B H 0.4850 0.2596 0.2042 0.049 Uiso 1 1 calc R
C6 C 0.28935(17) 0.25361(15) 0.20592(11) 0.0491(11) Uani 1 1 d .
H6A H 0.2948 0.2819 0.2181 0.059 Uiso 1 1 calc R
H6B H 0.2473 0.2486 0.2037 0.059 Uiso 1 1 calc R
C7 C 0.44915(15) 0.18767(11) 0.23003(10) 0.0342(8) Uani 1 1 d .
C8 C 0.36898(15) 0.22605(13) 0.25546(10) 0.0396(9) Uani 1 1 d .
C9 C 0.37244(16) 0.18161(13) 0.27765(10) 0.0413(9) Uani 1 1 d .
C10 C 0.28542(17) 0.18526(14) 0.23969(11) 0.0464(10) Uani 1 1 d .
C11 C 0.44801(18) 0.12071(12) 0.26840(12) 0.0437(9) Uani 1 1 d .
H11A H 0.4892 0.1209 0.2604 0.052 Uiso 1 1 calc R
H11B H 0.4465 0.1178 0.2982 0.052 Uiso 1 1 calc R
C12 C 0.2944(2) 0.12090(14) 0.28230(12) 0.0565(12) Uani 1 1 d .
H12A H 0.3052 0.1183 0.3112 0.068 Uiso 1 1 calc R
H12B H 0.2517 0.1216 0.2808 0.068 Uiso 1 1 calc R
C13 C 0.44856(18) 0.05839(12) 0.22307(11) 0.0412(9) Uani 1 1 d .
C14 C 0.37048(18) 0.06264(13) 0.26817(11) 0.0475(10) Uani 1 1 d .
H14 H 0.3765 0.0568 0.2976 0.057 Uiso 1 1 calc R
C15 C 0.36581(18) 0.02104(14) 0.24330(11) 0.0484(10) Uani 1 1 d .
H15 H 0.3641 -0.0041 0.2615 0.058 Uiso 1 1 calc R
C16 C 0.2818(2) 0.06197(16) 0.23211(12) 0.0544(11) Uani 1 1 d .
C17 C 0.44009(19) -0.01455(13) 0.19479(12) 0.0507(11) Uani 1 1 d .
H17A H 0.4827 -0.0130 0.1941 0.061 Uiso 1 1 calc R
H17B H 0.4295 -0.0412 0.2086 0.061 Uiso 1 1 calc R
C18 C 0.2870(2) -0.00467(15) 0.19323(11) 0.0577(12) Uani 1 1 d .
H18A H 0.2453 0.0010 0.1904 0.069 Uiso 1 1 calc R
H18B H 0.2913 -0.0331 0.2052 0.069 Uiso 1 1 calc R
C19 C 0.36855(18) 0.26494(13) 0.28331(13) 0.0497(10) Uani 1 1 d .
H19A H 0.4053 0.2667 0.2979 0.075 Uiso 1 1 calc R
H19B H 0.3369 0.2624 0.3028 0.075 Uiso 1 1 calc R
H19C H 0.3632 0.2904 0.2670 0.075 Uiso 1 1 calc R
C20 C 0.3811(2) 0.18355(16) 0.32384(12) 0.0588(12) Uani 1 1 d .
H20A H 0.4183 0.1968 0.3299 0.088 Uiso 1 1 calc R
H20B H 0.3805 0.1549 0.3350 0.088 Uiso 1 1 calc R
H20C H 0.3500 0.2001 0.3360 0.088 Uiso 1 1 calc R
N1 N 0.41869(14) 0.26614(10) 0.09667(9) 0.0443(8) Uani 1 1 d .
N2 N 0.41971(13) 0.26389(10) 0.16422(9) 0.0425(8) Uani 1 1 d .
N3 N 0.31366(14) 0.25471(12) 0.09750(9) 0.0487(9) Uani 1 1 d .
N4 N 0.31439(13) 0.25374(11) 0.16497(9) 0.0455(8) Uani 1 1 d .
N5 N 0.42027(13) 0.22581(10) 0.22907(9) 0.0390(7) Uani 1 1 d .
N6 N 0.42235(13) 0.16127(10) 0.25723(8) 0.0391(7) Uani 1 1 d .
N7 N 0.31378(13) 0.22239(11) 0.23292(9) 0.0449(8) Uani 1 1 d .
N8 N 0.31708(14) 0.16143(11) 0.26657(9) 0.0466(8) Uani 1 1 d .
N9 N 0.42037(14) 0.08384(10) 0.25032(9) 0.0435(8) Uani 1 1 d .
N10 N 0.41838(15) 0.02074(10) 0.21871(9) 0.0453(8) Uani 1 1 d .
N11 N 0.31500(15) 0.08339(12) 0.26076(10) 0.0518(9) Uani 1 1 d .
N12 N 0.31183(16) 0.02624(12) 0.22086(9) 0.0522(9) Uani 1 1 d .
O1 O 0.50503(12) 0.25016(9) 0.12941(8) 0.0498(7) Uani 1 1 d .
O2 O 0.49331(11) 0.17946(8) 0.21024(8) 0.0448(7) Uani 1 1 d .
O3 O 0.49501(12) 0.06679(8) 0.20564(8) 0.0482(7) Uani 1 1 d .
O4 O 0.23956(13) 0.21937(10) 0.13115(8) 0.0547(8) Uani 1 1 d .
O5 O 0.23774(13) 0.17527(12) 0.22588(9) 0.0644(9) Uani 1 1 d .
O6 O 0.23338(14) 0.07218(12) 0.22071(10) 0.0720(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'
Na Na 0.0362 0.0249 '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
Na1 O1W Na1 80.84(17) . 3
Na1 O2W Na1 133.4(4) 2_655 .
Na1 O3W Na1 74.5(3) 3 .
O2W Na1 O1W 88.52(18) . .
O2W Na1 O1W 89.39(18) . 3
O1W Na1 O1W 88.89(16) . 3
O2W Na1 O3 100.45(17) . .
O1W Na1 O3 168.91(19) . .
O1W Na1 O3 84.73(14) 3 .
O2W Na1 O2 99.82(17) . .
O1W Na1 O2 88.18(14) . .
O1W Na1 O2 170.3(2) 3 .
O3 Na1 O2 96.61(14) . .
O2W Na1 O3W 166.0(2) . .
O1W Na1 O3W 81.65(16) . .
O1W Na1 O3W 80.58(16) 3 .
O3 Na1 O3W 88.35(14) . .
O2 Na1 O3W 89.80(14) . .
O2W Na1 Na1 113.28(18) . 3
O1W Na1 Na1 50.37(12) . 3
O1W Na1 Na1 48.79(12) 3 3
O3 Na1 Na1 119.24(15) . 3
O2 Na1 Na1 123.37(15) . 3
O3W Na1 Na1 52.76(14) . 3
O2W Na1 Na1 23.28(18) . 2_655
O1W Na1 Na1 72.40(13) . 2_655
O1W Na1 Na1 72.84(12) 3 2_655
O3 Na1 Na1 114.05(13) . 2_655
O2 Na1 Na1 114.98(13) . 2_655
O3W Na1 Na1 142.76(14) . 2_655
Na1 Na1 Na1 90.0 3 2_655
O1 C1 N1 126.5(3) . .
O1 C1 N2 125.5(4) . .
N1 C1 N2 108.0(3) . .
N3 C2 N1 116.7(3) . .
N3 C2 C3 103.7(3) . .
N1 C2 C3 103.6(3) . .
N3 C2 H2 110.7 . .
N1 C2 H2 110.7 . .
C3 C2 H2 110.7 . .
N4 C3 N2 114.3(3) . .
N4 C3 C2 102.9(3) . .
N2 C3 C2 103.0(3) . .
N4 C3 H3 112.0 . .
N2 C3 H3 112.0 . .
C2 C3 H3 112.0 . .
O4 C4 N3 126.9(4) . .
O4 C4 N4 125.8(4) . .
N3 C4 N4 107.3(4) . .
N2 C5 N5 114.0(3) . .
N2 C5 H5A 108.8 . .
N5 C5 H5A 108.8 . .
N2 C5 H5B 108.8 . .
N5 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
N7 C6 N4 114.5(3) . .
N7 C6 H6A 108.6 . .
N4 C6 H6A 108.6 . .
N7 C6 H6B 108.6 . .
N4 C6 H6B 108.6 . .
H6A C6 H6B 107.6 . .
O2 C7 N6 126.0(3) . .
O2 C7 N5 124.7(3) . .
N6 C7 N5 109.2(3) . .
N5 C8 N7 113.4(3) . .
N5 C8 C19 111.3(3) . .
N7 C8 C19 110.9(3) . .
N5 C8 C9 103.2(3) . .
N7 C8 C9 101.9(3) . .
C19 C8 C9 115.8(3) . .
N8 C9 N6 112.0(3) . .
N8 C9 C20 112.0(3) . .
N6 C9 C20 111.5(3) . .
N8 C9 C8 103.0(3) . .
N6 C9 C8 102.4(3) . .
C20 C9 C8 115.3(3) . .
O5 C10 N7 126.2(4) . .
O5 C10 N8 125.0(4) . .
N7 C10 N8 108.8(3) . .
N9 C11 N6 114.9(3) . .
N9 C11 H11A 108.5 . .
N6 C11 H11A 108.5 . .
N9 C11 H11B 108.5 . .
N6 C11 H11B 108.5 . .
H11A C11 H11B 107.5 . .
N11 C12 N8 114.7(3) . .
N11 C12 H12A 108.6 . .
N8 C12 H12A 108.6 . .
N11 C12 H12B 108.6 . .
N8 C12 H12B 108.6 . .
H12A C12 H12B 107.6 . .
O3 C13 N9 125.9(4) . .
O3 C13 N10 124.6(4) . .
N9 C13 N10 109.4(3) . .
N9 C14 N11 114.8(3) . .
N9 C14 C15 103.4(3) . .
N11 C14 C15 103.4(3) . .
N9 C14 H14 111.6 . .
N11 C14 H14 111.6 . .
C15 C14 H14 111.6 . .
N12 C15 N10 115.5(3) . .
N12 C15 C14 103.4(3) . .
N10 C15 C14 103.9(3) . .
N12 C15 H15 111.2 . .
N10 C15 H15 111.2 . .
C14 C15 H15 111.2 . .
O6 C16 N12 126.5(4) . .
O6 C16 N11 125.7(5) . .
N12 C16 N11 107.7(4) . .
N1 C17 N10 114.7(3) 3 .
N1 C17 H17A 108.6 3 .
N10 C17 H17A 108.6 . .
N1 C17 H17B 108.6 3 .
N10 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
N12 C18 N3 113.9(3) . 3
N12 C18 H18A 108.8 . .
N3 C18 H18A 108.8 3 .
N12 C18 H18B 108.8 . .
N3 C18 H18B 108.8 3 .
H18A C18 H18B 107.7 . .
C8 C19 H19A 109.5 . .
C8 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C8 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C9 C20 H20A 109.5 . .
C9 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C9 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C1 N1 C2 112.8(3) . .
C1 N1 C17 123.0(3) . 3
C2 N1 C17 123.5(3) . 3
C1 N2 C5 123.8(3) . .
C1 N2 C3 111.8(3) . .
C5 N2 C3 122.8(3) . .
C4 N3 C2 113.3(3) . .
C4 N3 C18 121.5(4) . 3
C2 N3 C18 122.1(4) . 3
C4 N4 C3 112.5(3) . .
C4 N4 C6 122.9(3) . .
C3 N4 C6 121.1(3) . .
C7 N5 C5 121.2(3) . .
C7 N5 C8 112.4(3) . .
C5 N5 C8 126.3(3) . .
C7 N6 C11 121.0(3) . .
C7 N6 C9 112.6(3) . .
C11 N6 C9 125.6(3) . .
C10 N7 C6 120.1(3) . .
C10 N7 C8 113.6(3) . .
C6 N7 C8 126.3(4) . .
C10 N8 C9 112.6(3) . .
C10 N8 C12 120.8(4) . .
C9 N8 C12 126.6(3) . .
C13 N9 C11 122.0(3) . .
C13 N9 C14 111.7(3) . .
C11 N9 C14 123.4(3) . .
C13 N10 C17 122.7(3) . .
C13 N10 C15 110.8(3) . .
C17 N10 C15 126.3(3) . .
C16 N11 C14 112.3(4) . .
C16 N11 C12 122.9(4) . .
C14 N11 C12 124.7(3) . .
C16 N12 C18 121.4(4) . .
C16 N12 C15 112.8(3) . .
C18 N12 C15 125.3(4) . .
C7 O2 Na1 142.1(3) . .
C13 O3 Na1 137.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Na1 2.259(4) .
O1W Na1 2.313(4) 3
O2W Na1 2.197(4) 2_655
O2W Na1 2.197(4) .
O3W Na1 2.449(8) 3
O3W Na1 2.449(8) .
Na1 O1W 2.313(4) 3
Na1 O3 2.368(4) .
Na1 O2 2.375(4) .
Na1 Na1 2.965(6) 3
Na1 Na1 4.037(6) 2_655
C1 O1 1.221(5) .
C1 N1 1.363(5) .
C1 N2 1.371(5) .
C2 N3 1.427(5) .
C2 N1 1.435(5) .
C2 C3 1.545(5) .
C2 H2 0.9900 .
C3 N4 1.448(5) .
C3 N2 1.454(5) .
C3 H3 0.9900 .
C4 O4 1.217(5) .
C4 N3 1.364(5) .
C4 N4 1.377(5) .
C5 N2 1.449(5) .
C5 N5 1.455(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.434(5) .
C6 N4 1.458(4) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.230(4) .
C7 N6 1.363(5) .
C7 N5 1.369(5) .
C8 N5 1.460(4) .
C8 N7 1.470(5) .
C8 C19 1.524(5) .
C8 C9 1.575(6) .
C9 N8 1.465(5) .
C9 N6 1.472(5) .
C9 C20 1.526(5) .
C10 O5 1.225(5) .
C10 N7 1.353(5) .
C10 N8 1.364(5) .
C11 N9 1.447(5) .
C11 N6 1.450(5) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.452(5) .
C12 N8 1.468(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.237(5) .
C13 N9 1.361(5) .
C13 N10 1.377(5) .
C14 N9 1.447(5) .
C14 N11 1.451(5) .
C14 C15 1.542(6) .
C14 H14 0.9900 .
C15 N12 1.449(5) .
C15 N10 1.450(5) .
C15 H15 0.9900 .
C16 O6 1.215(5) .
C16 N12 1.367(6) .
C16 N11 1.383(5) .
C17 N1 1.444(5) 3
C17 N10 1.445(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N12 1.443(5) .
C18 N3 1.466(5) 3
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 H19C 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 H20C 0.9700 .
N1 C17 1.444(5) 3
N3 C18 1.466(5) 3
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 0.125 0.125 0.125 494 206 ' '
2 0.375 -0.125 0.375 494 206 ' '
3 0.625 0.125 0.625 494 206 ' '
4 0.875 -0.125 0.875 494 206 ' '
5 0.625 0.125 0.280 25 16 ' '
6 0.125 0.125 0.470 25 16 ' '
7 0.125 0.125 0.780 25 16 ' '
8 0.625 0.125 0.970 25 16 ' '
9 0.875 0.375 0.375 494 206 ' '
10 0.375 0.375 0.875 494 206 ' '
11 0.875 0.375 0.030 25 16 ' '
12 0.375 0.375 0.220 25 16 ' '
13 0.375 0.375 0.530 25 16 ' '
14 0.875 0.375 0.720 25 16 ' '
15 0.625 0.625 0.125 494 206 ' '
16 0.125 0.625 0.625 494 206 ' '
17 0.125 0.625 0.280 25 16 ' '
18 0.625 0.625 0.470 25 16 ' '
19 0.625 0.625 0.780 25 16 ' '
20 0.125 0.625 0.970 25 16 ' '
21 0.375 0.875 0.030 25 16 ' '
22 0.875 0.875 0.220 25 16 ' '
23 0.875 0.875 0.530 25 16 ' '
24 0.375 0.875 0.720 25 16 ' '
