#------------------------------------------------------------------------------
#$Date: 2017-08-19 05:20:25 +0300 (Sat, 19 Aug 2017) $
#$Revision: 199843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/89/7228936.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_7228936
loop_
_publ_author_name
'Shen, Fang-Fang'
'Chen, Kai'
'Hua, Zi-Yi'
'Wang, Yuan'
'Xu, Jing'
'Chen, Mindong'
'Zhang, Yun-Qian'
'Tao, Zhu'
_publ_section_title
;
 Adducts of aqua complexes of Ln3+ with a di-hydroxylated symmetrical
 octamethyl-substituted cucurbituril: potential applications for isolation
 of heavier lanthanides
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01365E
_journal_year                    2017
_chemical_formula_moiety         'C44 H52 N24 O14, Tb H16 O8, Cl3, 10(H2 O)'
_chemical_formula_sum            'C44 H88 Cl3 N24 O32 Tb'
_chemical_formula_weight         1730.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-16 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.468(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.215(5)
_cell_length_b                   12.391(5)
_cell_length_c                   14.675(5)
_cell_measurement_temperature    223(2)
_cell_volume                     3831(2)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17233
_diffrn_reflns_theta_full        27.82
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.7590
_exptl_absorpt_correction_T_min  0.7015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         1.624
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0504
_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)+(0.1096P)²+1.2036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                4604
_reflns_number_total             4713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01365e2.cif
_cod_data_source_block           complex3
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7228936
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.4108(6) 0.0000 0.5622(8) 0.192(6) Uani 0.50 2 d SP . .
Cl2 Cl 0.2457(12) 0.2009(11) 0.5989(15) 0.55(2) Uani 0.50 1 d P . .
O1W O 0.0814(3) 0.4317(5) 0.1376(5) 0.0497(15) Uani 0.50 1 d P . .
O2W O 0.0711(3) 0.3524(5) 0.0537(5) 0.0434(13) Uani 0.50 1 d P . .
O3W O 0.0505(3) 0.3508(5) -0.0491(5) 0.0453(14) Uani 0.50 1 d P . .
O4W O 0.0274(4) 0.4343(5) -0.1321(5) 0.0505(16) Uani 0.50 1 d P . .
Tb1 Tb 0.0000 0.5000 0.0000 0.02573(14) Uani 1 4 d S . .
C1 C 0.1878(2) 0.1546(3) 0.0096(5) 0.0563(13) Uani 1 1 d . . .
C2 C 0.2267(3) 0.0000 -0.0435(8) 0.062(2) Uani 1 2 d S . .
C3 C 0.2483(3) 0.0000 0.0653(8) 0.064(2) Uani 1 2 d S . .
C4 C 0.2301(3) 0.1421(4) 0.1851(5) 0.0685(16) Uani 1 1 d . . .
H4A H 0.2745 0.1298 0.2232 0.082 Uiso 1 1 calc R . .
H4B H 0.2233 0.2203 0.1798 0.082 Uiso 1 1 calc R . .
C5 C 0.1394(3) 0.1515(4) 0.2443(4) 0.0603(14) Uani 1 1 d . . .
C6 C 0.2036(4) 0.0000 0.2944(6) 0.060(2) Uani 1 2 d S . .
C7 C 0.1516(4) 0.0000 0.3414(5) 0.062(2) Uani 1 2 d S . .
C8 C 0.0663(4) 0.1439(4) 0.3365(4) 0.0703(16) Uani 1 1 d . . .
H8A H 0.0781 0.1352 0.4063 0.084 Uiso 1 1 calc R . .
H8B H 0.0640 0.2215 0.3227 0.084 Uiso 1 1 calc R . .
C9 C -0.0438(3) 0.1547(4) 0.2350(4) 0.0619(14) Uani 1 1 d . A .
C10 C -0.0177(5) 0.0000 0.3264(5) 0.058(2) Uani 1 2 d S . .
C11 C -0.0866(5) 0.0000 0.2755(7) 0.068(3) Uani 1 2 d S . .
C12 C 0.1603(3) 0.1421(4) -0.1646(5) 0.0656(16) Uani 1 1 d . . .
H12A H 0.1891 0.1286 -0.2020 0.079 Uiso 1 1 calc R . .
H12B H 0.1563 0.2205 -0.1596 0.079 Uiso 1 1 calc R . .
C13 C 0.2821(5) 0.0000 -0.0859(11) 0.095(4) Uani 1 2 d S . .
H13A H 0.3062 0.0663 -0.0680 0.142 Uiso 0.50 1 calc PR . .
H13B H 0.2653 -0.0050 -0.1553 0.142 Uiso 0.50 1 calc PR . .
H13C H 0.3095 -0.0613 -0.0609 0.142 Uiso 0.50 1 calc PR . .
C14 C 0.3208(4) 0.0000 0.1140(12) 0.116(6) Uani 1 2 d S . .
H14A H 0.3386 -0.0660 0.0978 0.175 Uiso 0.50 1 calc PR . .
H14B H 0.3303 0.0043 0.1831 0.175 Uiso 0.50 1 calc PR . .
H14C H 0.3392 0.0617 0.0918 0.175 Uiso 0.50 1 calc PR . .
C15 C 0.2676(7) 0.0000 0.3687(11) 0.154(8) Uani 1 2 d S . .
H15A H 0.2730 0.0656 0.4064 0.230 Uiso 0.50 1 calc PR . .
H15B H 0.3000 -0.0036 0.3374 0.230 Uiso 1 2 calc SR . .
H15C H 0.2714 -0.0621 0.4104 0.230 Uiso 0.50 1 calc PR . .
C16 C 0.1764(8) 0.0000 0.4511(7) 0.129(6) Uani 1 2 d S . .
H16A H 0.2006 0.0653 0.4735 0.193 Uiso 0.50 1 calc PR . .
H16B H 0.2033 -0.0625 0.4734 0.193 Uiso 0.50 1 calc PR . .
H16C H 0.1408 -0.0028 0.4760 0.193 Uiso 1 2 calc SR . .
N1 N 0.1885(2) 0.0986(3) -0.0693(4) 0.0604(12) Uani 1 1 d . . .
N2 N 0.21961(19) 0.0981(3) 0.0884(4) 0.0598(12) Uani 1 1 d . . .
N3 N 0.1904(2) 0.0975(3) 0.2358(4) 0.0584(11) Uani 1 1 d . . .
N4 N 0.1156(2) 0.0975(3) 0.3043(3) 0.0568(11) Uani 1 1 d . . .
N5 N 0.0044(3) 0.0976(3) 0.2931(3) 0.0585(11) Uani 1 1 d . A .
N6 N -0.0988(3) 0.0981(3) 0.2161(4) 0.0637(13) Uani 1 1 d . . .
O1 O 0.16447(18) 0.2452(3) 0.0088(3) 0.0633(10) Uani 1 1 d . . .
O2 O 0.1196(3) 0.2378(3) 0.2041(4) 0.0878(15) Uani 1 1 d . . .
O3 O -0.0392(3) 0.2465(4) 0.2054(4) 0.0925(16) Uani 1 1 d . . .
O4 O -0.0025(8) 0.0000 0.4228(8) 0.095(5) Uani 0.622(16) 2 d SP A 1
O5 O -0.1225(11) 0.0000 0.3396(14) 0.088(8) Uani 0.378(16) 2 d SP . 2
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'
Tb Tb -0.1723 4.1537 '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 O1W O1W 129.8(3) . 6_565
O2W O1W Tb1 70.7(3) . .
O1W O1W Tb1 69.33(14) 6_565 .
O3W O2W O1W 140.4(5) . .
O3W O2W Tb1 72.8(3) . .
O1W O2W Tb1 71.8(3) . .
O2W O3W O4W 137.1(5) . .
O2W O3W Tb1 72.3(3) . .
O4W O3W Tb1 69.6(3) . .
O3W O4W O4W 131.7(3) . 6_565
O3W O4W Tb1 72.1(3) . .
O4W O4W Tb1 69.76(14) 6_565 .
O4W Tb1 O4W 40.5(3) 6_565 .
O4W Tb1 O4W 139.5(3) 6_565 5_565
O4W Tb1 O4W 180.0(3) . 5_565
O4W Tb1 O4W 180.000(1) 6_565 2
O4W Tb1 O4W 139.5(3) . 2
O4W Tb1 O4W 40.5(3) 5_565 2
O4W Tb1 O2W 108.1(2) 6_565 2
O4W Tb1 O2W 77.2(2) . 2
O4W Tb1 O2W 102.8(2) 5_565 2
O4W Tb1 O2W 71.9(2) 2 2
O4W Tb1 O2W 71.9(2) 6_565 6_565
O4W Tb1 O2W 102.8(2) . 6_565
O4W Tb1 O2W 77.2(2) 5_565 6_565
O4W Tb1 O2W 108.1(2) 2 6_565
O2W Tb1 O2W 180.0(3) 2 6_565
O4W Tb1 O2W 77.2(2) 6_565 5_565
O4W Tb1 O2W 108.1(2) . 5_565
O4W Tb1 O2W 71.9(2) 5_565 5_565
O4W Tb1 O2W 102.8(2) 2 5_565
O2W Tb1 O2W 100.3(3) 2 5_565
O2W Tb1 O2W 79.7(3) 6_565 5_565
O4W Tb1 O2W 102.8(2) 6_565 .
O4W Tb1 O2W 71.9(2) . .
O4W Tb1 O2W 108.1(2) 5_565 .
O4W Tb1 O2W 77.2(2) 2 .
O2W Tb1 O2W 79.7(3) 2 .
O2W Tb1 O2W 100.3(3) 6_565 .
O2W Tb1 O2W 180.0(3) 5_565 .
O4W Tb1 O3W 141.7(2) 6_565 2
O4W Tb1 O3W 104.4(2) . 2
O4W Tb1 O3W 75.6(2) 5_565 2
O4W Tb1 O3W 38.3(2) 2 2
O2W Tb1 O3W 34.9(2) 2 2
O2W Tb1 O3W 145.1(2) 6_565 2
O2W Tb1 O3W 111.6(2) 5_565 2
O2W Tb1 O3W 68.4(2) . 2
O4W Tb1 O3W 104.4(2) 6_565 5_565
O4W Tb1 O3W 141.7(2) . 5_565
O4W Tb1 O3W 38.3(2) 5_565 5_565
O4W Tb1 O3W 75.6(2) 2 5_565
O2W Tb1 O3W 111.6(2) 2 5_565
O2W Tb1 O3W 68.4(2) 6_565 5_565
O2W Tb1 O3W 34.9(2) 5_565 5_565
O2W Tb1 O3W 145.1(2) . 5_565
O3W Tb1 O3W 101.4(3) 2 5_565
O4W Tb1 O3W 75.6(2) 6_565 .
O4W Tb1 O3W 38.3(2) . .
O4W Tb1 O3W 141.7(2) 5_565 .
O4W Tb1 O3W 104.4(2) 2 .
O2W Tb1 O3W 68.4(2) 2 .
O2W Tb1 O3W 111.6(2) 6_565 .
O2W Tb1 O3W 145.1(2) 5_565 .
O2W Tb1 O3W 34.9(2) . .
O3W Tb1 O3W 78.6(3) 2 .
O3W Tb1 O3W 180.0(3) 5_565 .
O4W Tb1 O3W 38.3(2) 6_565 6_565
O4W Tb1 O3W 75.6(2) . 6_565
O4W Tb1 O3W 104.4(2) 5_565 6_565
O4W Tb1 O3W 141.7(2) 2 6_565
O2W Tb1 O3W 145.1(2) 2 6_565
O2W Tb1 O3W 34.9(2) 6_565 6_565
O2W Tb1 O3W 68.4(2) 5_565 6_565
O2W Tb1 O3W 111.6(2) . 6_565
O3W Tb1 O3W 180.0(3) 2 6_565
O3W Tb1 O3W 78.6(3) 5_565 6_565
O3W Tb1 O3W 101.4(3) . 6_565
O1 C1 N2 125.9(6) . .
O1 C1 N1 125.2(6) . .
N2 C1 N1 108.9(4) . .
N1 C2 N1 112.7(6) 6 .
N1 C2 C3 103.6(5) 6 .
N1 C2 C3 103.6(5) . .
N1 C2 C13 111.5(5) 6 .
N1 C2 C13 111.5(5) . .
C3 C2 C13 113.5(8) . .
N2 C3 N2 112.5(6) . 6
N2 C3 C2 103.2(5) . .
N2 C3 C2 103.2(5) 6 .
N2 C3 C14 111.2(5) . .
N2 C3 C14 111.2(5) 6 .
C2 C3 C14 115.1(9) . .
N3 C4 N2 115.0(4) . .
N3 C4 H4A 108.5 . .
N2 C4 H4A 108.5 . .
N3 C4 H4B 108.5 . .
N2 C4 H4B 108.5 . .
H4A C4 H4B 107.5 . .
O2 C5 N4 126.2(6) . .
O2 C5 N3 124.6(6) . .
N4 C5 N3 109.2(4) . .
N3 C6 N3 111.9(6) 6 .
N3 C6 C15 113.4(5) 6 .
N3 C6 C15 113.4(5) . .
N3 C6 C7 103.1(5) 6 .
N3 C6 C7 103.1(5) . .
C15 C6 C7 110.7(10) . .
N4 C7 N4 112.1(6) 6 .
N4 C7 C6 103.7(5) 6 .
N4 C7 C6 103.7(5) . .
N4 C7 C16 111.5(5) 6 .
N4 C7 C16 111.5(5) . .
C6 C7 C16 114.0(9) . .
N5 C8 N4 114.5(4) . .
N5 C8 H8A 108.6 . .
N4 C8 H8A 108.6 . .
N5 C8 H8B 108.6 . .
N4 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
O3 C9 N5 125.0(6) . .
O3 C9 N6 125.0(6) . .
N5 C9 N6 110.0(5) . .
O4 C10 N5 110.9(5) . 6
O4 C10 N5 110.9(5) . .
N5 C10 N5 113.4(6) 6 .
O4 C10 C11 114.0(9) . .
N5 C10 C11 103.7(5) 6 .
N5 C10 C11 103.7(5) . .
O5 C11 N6 111.0(7) . 6
O5 C11 N6 111.0(6) . .
N6 C11 N6 111.6(7) 6 .
O5 C11 C10 112.1(12) . .
N6 C11 C10 105.4(5) 6 .
N6 C11 C10 105.4(5) . .
N1 C12 N6 114.5(4) . 2
N1 C12 H12A 108.6 . .
N6 C12 H12A 108.6 2 .
N1 C12 H12B 108.6 . .
N6 C12 H12B 108.6 2 .
H12A C12 H12B 107.6 . .
C2 C13 H13A 109.5 . .
C2 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C2 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C3 C14 H14A 109.5 . .
C3 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C3 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C6 C15 H15A 109.5 . .
C6 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C6 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C7 C16 H16A 109.5 . .
C7 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C7 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C1 N1 C12 121.2(4) . .
C1 N1 C2 111.7(6) . .
C12 N1 C2 126.7(6) . .
C1 N2 C3 112.5(6) . .
C1 N2 C4 121.2(4) . .
C3 N2 C4 125.8(6) . .
C5 N3 C4 121.8(4) . .
C5 N3 C6 112.0(6) . .
C4 N3 C6 125.7(6) . .
C5 N4 C8 120.9(4) . .
C5 N4 C7 112.0(6) . .
C8 N4 C7 126.3(6) . .
C9 N5 C8 122.0(5) . .
C9 N5 C10 111.7(6) . .
C8 N5 C10 124.2(6) . .
C9 N6 C12 123.6(4) . 2
C9 N6 C11 108.8(6) . .
C12 N6 C11 126.0(6) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W O2W 1.534(9) .
O1W O1W 1.693(12) 6_565
O1W Tb1 2.397(6) .
O2W O3W 1.431(9) .
O2W Tb1 2.382(5) .
O3W O4W 1.556(9) .
O3W Tb1 2.388(5) .
O4W O4W 1.628(12) 6_565
O4W Tb1 2.353(6) .
Tb1 O4W 2.353(6) 6_565
Tb1 O4W 2.353(6) 5_565
Tb1 O4W 2.353(6) 2
Tb1 O2W 2.382(5) 2
Tb1 O2W 2.382(5) 6_565
Tb1 O2W 2.382(5) 5_565
Tb1 O3W 2.388(5) 2
Tb1 O3W 2.388(5) 5_565
Tb1 O3W 2.388(5) 6_565
C1 O1 1.235(5) .
C1 N2 1.345(8) .
C1 N1 1.353(8) .
C2 N1 1.468(6) 6
C2 N1 1.468(6) .
C2 C3 1.516(14) .
C2 C13 1.543(9) .
C3 N2 1.462(6) .
C3 N2 1.462(6) 6
C3 C14 1.541(10) .
C4 N3 1.434(8) .
C4 N2 1.467(8) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 O2 1.233(6) .
C5 N4 1.342(8) .
C5 N3 1.354(8) .
C6 N3 1.457(6) 6
C6 N3 1.457(6) .
C6 C15 1.492(11) .
C6 C7 1.521(14) .
C7 N4 1.456(6) 6
C7 N4 1.456(6) .
C7 C16 1.527(11) .
C8 N5 1.440(8) .
C8 N4 1.443(8) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C9 O3 1.234(6) .
C9 N5 1.339(8) .
C9 N6 1.359(8) .
C10 O4 1.345(12) .
C10 N5 1.447(6) 6
C10 N5 1.447(6) .
C10 C11 1.476(14) .
C11 O5 1.413(13) .
C11 N6 1.469(6) 6
C11 N6 1.469(6) .
C12 N1 1.443(8) .
C12 N6 1.444(8) 2
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 H13C 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 H15C 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 H16C 0.9700 .
N6 C12 1.444(8) 2
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 0.000 117 26 ' '
2 0.500 0.000 0.500 241 63 ' '
3 0.685 0.000 0.299 9 5 ' '
4 0.315 0.000 0.701 9 5 ' '
5 1.000 0.500 0.500 241 63 ' '
6 0.500 0.500 0.000 117 26 ' '
7 0.185 0.500 0.299 9 5 ' '
8 0.815 0.500 0.701 9 5 ' '
