#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/53/7055330.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_7055330
loop_
_publ_author_name
'Zhu, Qian-Jiang'
'Zhao, Wen-Xuan'
'Wang, Chuan-Zeng'
'Zhang, Ying'
'Zhang, Yun-Qian'
'Xue, Sai-Feng'
'Tao, Zhu'
'Clegg, Jack Kay'
'Lindoy, Lenard F.'
'Wei, Gang'
_publ_section_title
;
 Adducts of Aqua Complexes of Ln3+ with
 hexanohydroxyhexanomethylcucurbit[6]uril: Potential Application in the
 Isolation of Heavy Lanthanides
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              2763
_journal_page_last               2767
_journal_paper_doi               10.1039/C5NJ00964B
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C42 H115 N24 O53 Tb'
_chemical_formula_weight         1963.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-10-08 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.976(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.629(2)
_cell_length_b                   12.2839(12)
_cell_length_c                   16.3898(17)
_cell_measurement_temperature    223(2)
_cell_volume                     3772.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16198
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_min         1.434
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_platon_squeeze_details
;
;
_refine_diff_density_max         2.795
_refine_diff_density_min         -1.999
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3533
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0848
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1351P)²+39.7782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2266
_refine_ls_wR_factor_ref         0.2366
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3224
_reflns_number_total             3533
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj00964b2.cif
_cod_data_source_block           Tb
_cod_database_code               7055330
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.791
_shelx_estimated_absorpt_t_max   0.848
_shelxl_version_number           2014/6
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O1W O -0.0810(7) 0.6520(11) 0.4628(13) 0.075(4) Uani 0.5 1 d . . P
O2W O -0.0175(14) 0.5705(13) 0.3556(12) 0.121(9) Uani 0.5 1 d . . P
O3W O -0.1085(9) 0.5695(11) 0.3865(17) 0.146(11) Uani 0.5 1 d . . P
O4W O 0.0371(11) 0.3571(14) 0.4412(14) 0.093(5) Uani 0.5 1 d . . P
Tb1 Tb 0.0000 0.5000 0.5000 0.0414(3) Uani 1 4 d S T P
C1 C 0.1971(6) 0.1555(7) 0.5229(9) 0.069(3) Uani 1 1 d . . .
C2 C 0.2664(6) 0.0000 0.5868(8) 0.0431(17) Uani 1 2 d S T P
C3 C 0.2439(6) 0.0000 0.4908(8) 0.0431(17) Uani 1 2 d DS T P
C4 C 0.1531(5) 0.1401(7) 0.3550(7) 0.059(2) Uani 1 1 d . . .
H4A H 0.1821 0.1219 0.3262 0.071 Uiso 1 1 calc R U .
H4B H 0.1509 0.2196 0.3575 0.071 Uiso 1 1 calc R U .
C5 C 0.0206(7) 0.1543(7) 0.2716(8) 0.070(3) Uani 1 1 d . . .
C6 C 0.0676(8) 0.0000 0.2409(9) 0.055(3) Uani 1 2 d DS T P
C7 C -0.0149(9) 0.0000 0.1809(9) 0.058(3) Uani 1 2 d S T P
C8 C -0.1063(5) 0.1430(8) 0.1666(8) 0.069(3) Uani 1 1 d . . .
H8A H -0.1287 0.1312 0.0985 0.082 Uiso 1 1 calc R U .
H8B H -0.1024 0.2218 0.1774 0.082 Uiso 1 1 calc R U .
C9 C -0.1718(5) 0.1548(7) 0.2540(7) 0.060(2) Uani 1 1 d . . .
C10 C -0.1933(7) 0.0000 0.1597(9) 0.055(3) Uani 1 2 d S T P
C11 C -0.2433(5) 0.0000 0.2001(8) 0.052(3) Uani 1 2 d DS T P
C12 C 0.2602(6) 0.1420(8) 0.6972(8) 0.074(3) Uani 1 1 d . . .
H12A H 0.3113 0.1280 0.7385 0.088 Uiso 1 1 calc R U .
H12B H 0.2534 0.2211 0.6921 0.088 Uiso 1 1 calc R U .
C13 C 0.3480(9) 0.0000 0.6357(14) 0.109(8) Uani 1 2 d S T P
H13A H 0.3678 0.0000 0.7034 0.163 Uiso 1 2 calc R U P
H13B H 0.3639 -0.0645 0.6173 0.163 Uiso 0.5 1 calc R U P
H13C H 0.3639 0.0645 0.6173 0.163 Uiso 0.5 1 calc R U P
C14 C -0.0411(13) 0.0000 0.0759(12) 0.109(7) Uani 1 2 d S T P
H14A H -0.0256 0.0663 0.0592 0.164 Uiso 0.5 1 calc R U P
H14B H -0.0216 -0.0625 0.0603 0.164 Uiso 0.5 1 calc R U P
H14C H -0.0928 -0.0037 0.0412 0.164 Uiso 0.5 1 calc R U P
C15 C -0.2239(15) 0.0000 0.0619(15) 0.146(11) Uani 1 2 d S T P
H15A H -0.2510 0.0665 0.0364 0.220 Uiso 0.5 1 calc R U P
H15B H -0.1866 -0.0043 0.0456 0.220 Uiso 0.5 1 calc R U P
H15C H -0.2555 -0.0622 0.0357 0.220 Uiso 0.5 1 calc R U P
N1 N 0.2387(4) 0.0985(6) 0.6040(6) 0.060(2) Uani 1 1 d . . .
N2 N 0.1869(4) 0.0991(6) 0.4473(6) 0.062(2) Uani 1 1 d . . .
N3 N 0.0823(4) 0.0990(6) 0.2962(6) 0.0566(18) Uani 1 1 d . . .
N4 N -0.0368(5) 0.0987(6) 0.2102(6) 0.0595(19) Uani 1 1 d . . .
N5 N -0.1528(4) 0.0993(6) 0.1981(6) 0.0585(19) Uani 1 1 d . . .
N6 N -0.2225(4) 0.0982(6) 0.2599(5) 0.0556(18) Uani 1 1 d . . .
O1 O 0.1715(6) 0.2486(5) 0.5166(7) 0.096(3) Uani 1 1 d . . .
O2 O 0.0193(6) 0.2454(6) 0.3043(9) 0.117(4) Uani 1 1 d . . .
O3 O -0.1478(5) 0.2423(6) 0.2903(6) 0.081(2) Uani 1 1 d . . .
O4 O 0.2799(12) 0.0000 0.4363(16) 0.172 Uani 1 2 d DS TU P
H4 H 0.3057 -0.0548 0.4497 0.258 Uiso 0.5 1 calc R U P
O5 O 0.0962(13) 0.0000 0.1792(17) 0.179(10) Uani 1 2 d DS T P
H5 H 0.0858 -0.0581 0.1494 0.268 Uiso 0.5 1 calc R U P
O6 O -0.3195(5) 0.0000 0.1338(13) 0.157(8) Uani 1 2 d DS T P
H6 H -0.3264 0.0000 0.0793 0.235 Uiso 1 2 calc R U P
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'
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
O4W O1W O3W 131.7(14) 5_566 .
O4W O1W Tb1 69.6(8) 5_566 .
O3W O1W Tb1 67.7(7) . .
O4W O2W O2W 124.2(10) 6_565 6_565
O4W O2W Tb1 69.1(8) 6_565 .
O2W O2W Tb1 68.5(4) 6_565 .
O1W O3W O3W 133.0(10) . 6_565
O1W O3W Tb1 75.8(8) . .
O3W O3W Tb1 68.3(4) 6_565 .
O1W O4W O2W 147.4(14) 5_566 6_565
O1W O4W Tb1 76.8(9) 5_566 .
O2W O4W Tb1 71.6(8) 6_565 .
O3W Tb1 O3W 180.0 6_565 2_556
O3W Tb1 O3W 136.6(7) 6_565 5_566
O3W Tb1 O3W 43.4(7) 2_556 5_566
O3W Tb1 O3W 43.4(7) 6_565 .
O3W Tb1 O3W 136.6(7) 2_556 .
O3W Tb1 O3W 180.0 5_566 .
O3W Tb1 O4W 79.0(8) 6_565 .
O3W Tb1 O4W 101.0(8) 2_556 .
O3W Tb1 O4W 68.5(8) 5_566 .
O3W Tb1 O4W 111.5(8) . .
O3W Tb1 O4W 101.0(8) 6_565 5_566
O3W Tb1 O4W 79.0(8) 2_556 5_566
O3W Tb1 O4W 111.5(8) 5_566 5_566
O3W Tb1 O4W 68.5(8) . 5_566
O4W Tb1 O4W 180.0(9) . 5_566
O3W Tb1 O4W 111.5(8) 6_565 6_565
O3W Tb1 O4W 68.5(8) 2_556 6_565
O3W Tb1 O4W 101.0(8) 5_566 6_565
O3W Tb1 O4W 79.0(8) . 6_565
O4W Tb1 O4W 97.8(10) . 6_565
O4W Tb1 O4W 82.2(10) 5_566 6_565
O3W Tb1 O4W 68.5(8) 6_565 2_556
O3W Tb1 O4W 111.5(8) 2_556 2_556
O3W Tb1 O4W 79.0(8) 5_566 2_556
O3W Tb1 O4W 101.0(8) . 2_556
O4W Tb1 O4W 82.2(10) . 2_556
O4W Tb1 O4W 97.8(10) 5_566 2_556
O4W Tb1 O4W 180.0(6) 6_565 2_556
O3W Tb1 O2W 57.9(10) 6_565 6_565
O3W Tb1 O2W 122.1(10) 2_556 6_565
O3W Tb1 O2W 105.1(8) 5_566 6_565
O3W Tb1 O2W 74.9(8) . 6_565
O4W Tb1 O2W 39.3(7) . 6_565
O4W Tb1 O2W 140.7(7) 5_566 6_565
O4W Tb1 O2W 77.2(7) 6_565 6_565
O4W Tb1 O2W 102.8(7) 2_556 6_565
O3W Tb1 O2W 122.1(10) 6_565 2_556
O3W Tb1 O2W 57.9(10) 2_556 2_556
O3W Tb1 O2W 74.9(8) 5_566 2_556
O3W Tb1 O2W 105.1(8) . 2_556
O4W Tb1 O2W 140.7(7) . 2_556
O4W Tb1 O2W 39.3(7) 5_566 2_556
O4W Tb1 O2W 102.8(7) 6_565 2_556
O4W Tb1 O2W 77.2(7) 2_556 2_556
O2W Tb1 O2W 180.0 6_565 2_556
O3W Tb1 O2W 105.1(8) 6_565 5_566
O3W Tb1 O2W 74.9(8) 2_556 5_566
O3W Tb1 O2W 57.9(10) 5_566 5_566
O3W Tb1 O2W 122.1(10) . 5_566
O4W Tb1 O2W 102.8(7) . 5_566
O4W Tb1 O2W 77.2(7) 5_566 5_566
O4W Tb1 O2W 140.7(7) 6_565 5_566
O4W Tb1 O2W 39.3(7) 2_556 5_566
O2W Tb1 O2W 137.1(7) 6_565 5_566
O2W Tb1 O2W 42.9(7) 2_556 5_566
O3W Tb1 O2W 74.9(8) 6_565 .
O3W Tb1 O2W 105.1(8) 2_556 .
O3W Tb1 O2W 122.1(10) 5_566 .
O3W Tb1 O2W 57.9(10) . .
O4W Tb1 O2W 77.2(7) . .
O4W Tb1 O2W 102.8(7) 5_566 .
O4W Tb1 O2W 39.3(7) 6_565 .
O4W Tb1 O2W 140.7(7) 2_556 .
O2W Tb1 O2W 42.9(7) 6_565 .
O2W Tb1 O2W 137.1(7) 2_556 .
O2W Tb1 O2W 180.0 5_566 .
O1 C1 N2 122.3(12) . .
O1 C1 N1 126.6(11) . .
N2 C1 N1 111.1(8) . .
C3 C2 N1 106.0(7) . .
C3 C2 N1 106.0(7) . 6
N1 C2 N1 114.5(9) . 6
C3 C2 C13 104.6(11) . .
N1 C2 C13 112.4(7) . .
N1 C2 C13 112.4(7) 6 .
C2 C3 O4 134.6(14) . .
C2 C3 N2 104.8(6) . 6
O4 C3 N2 104.7(8) . 6
C2 C3 N2 104.8(6) . .
O4 C3 N2 104.7(8) . .
N2 C3 N2 97.3(8) 6 .
N2 C4 N3 113.9(7) . .
N2 C4 H4A 108.8 . .
N3 C4 H4A 108.8 . .
N2 C4 H4B 108.8 . .
N3 C4 H4B 108.8 . .
H4A C4 H4B 107.7 . .
O2 C5 N4 124.8(11) . .
O2 C5 N3 123.2(11) . .
N4 C5 N3 111.9(8) . .
N3 C6 N3 113.6(10) . 6
N3 C6 O5 113.9(8) . .
N3 C6 O5 113.9(8) 6 .
N3 C6 C7 102.7(7) . .
N3 C6 C7 102.7(7) 6 .
O5 C6 C7 108.6(14) . .
N4 C7 N4 111.4(10) 6 .
N4 C7 C14 111.8(8) 6 .
N4 C7 C14 111.8(8) . .
N4 C7 C6 104.5(8) 6 .
N4 C7 C6 104.5(8) . .
C14 C7 C6 112.3(13) . .
N4 C8 N5 115.5(8) . .
N4 C8 H8A 108.4 . .
N5 C8 H8A 108.4 . .
N4 C8 H8B 108.4 . .
N5 C8 H8B 108.4 . .
H8A C8 H8B 107.5 . .
O3 C9 N6 126.1(10) . .
O3 C9 N5 125.1(10) . .
N6 C9 N5 108.8(8) . .
C15 C10 N5 109.7(9) . 6
C15 C10 N5 109.7(9) . .
N5 C10 N5 114.6(10) 6 .
C15 C10 C11 117.8(16) . .
N5 C10 C11 102.5(7) 6 .
N5 C10 C11 102.5(7) . .
N6 C11 N6 109.7(9) . 6
N6 C11 C10 103.9(6) . .
N6 C11 C10 103.9(6) 6 .
N6 C11 O6 110.7(7) . .
N6 C11 O6 110.7(7) 6 .
C10 C11 O6 117.4(13) . .
N6 C12 N1 114.7(8) 2_556 .
N6 C12 H12A 108.6 2_556 .
N1 C12 H12A 108.6 . .
N6 C12 H12B 108.6 2_556 .
N1 C12 H12B 108.6 . .
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 . .
C7 C14 H14A 109.5 . .
C7 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C7 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C1 N1 C2 112.1(9) . .
C1 N1 C12 122.8(8) . .
C2 N1 C12 124.6(9) . .
C1 N2 C4 124.6(8) . .
C1 N2 C3 104.1(8) . .
C4 N2 C3 128.0(8) . .
C5 N3 C4 125.5(8) . .
C5 N3 C6 110.8(9) . .
C4 N3 C6 122.8(8) . .
C5 N4 C8 122.7(8) . .
C5 N4 C7 109.8(9) . .
C8 N4 C7 126.1(10) . .
C9 N5 C8 123.7(8) . .
C9 N5 C10 113.1(9) . .
C8 N5 C10 122.3(9) . .
C9 N6 C12 122.1(8) . 2_556
C9 N6 C11 111.4(9) . .
C12 N6 C11 125.3(9) 2_556 .
C3 O4 H4 109.5 . .
C6 O5 H5 109.5 . .
C11 O6 H6 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W O4W 1.38(2) 5_566
O1W O3W 1.48(3) .
O1W Tb1 2.420(12) .
O2W O4W 1.58(3) 6_565
O2W O2W 1.73(3) 6_565
O2W Tb1 2.366(14) .
O3W O3W 1.71(3) 6_565
O3W Tb1 2.310(14) .
O4W O1W 1.38(2) 5_566
O4W O2W 1.58(3) 6_565
O4W Tb1 2.330(15) .
Tb1 O3W 2.310(14) 6_565
Tb1 O3W 2.310(14) 2_556
Tb1 O3W 2.310(14) 5_566
Tb1 O4W 2.330(15) 5_566
Tb1 O4W 2.330(15) 6_565
Tb1 O4W 2.330(15) 2_556
Tb1 O2W 2.366(14) 6_565
Tb1 O2W 2.366(14) 2_556
Tb1 O2W 2.366(14) 5_566
C1 O1 1.253(13) .
C1 N2 1.338(13) .
C1 N1 1.368(14) .
C2 C3 1.396(16) .
C2 N1 1.439(9) .
C2 N1 1.439(9) 6
C2 C13 1.53(2) .
C3 O4 1.449(2) .
C3 N2 1.622(11) 6
C3 N2 1.622(11) .
C4 N2 1.405(13) .
C4 N3 1.433(12) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 O2 1.247(12) .
C5 N4 1.332(14) .
C5 N3 1.366(14) .
C6 N3 1.453(10) .
C6 N3 1.453(10) 6
C6 O5 1.425(9) .
C6 C7 1.55(2) .
C7 N4 1.467(10) 6
C7 N4 1.467(10) .
C7 C14 1.52(2) .
C8 N4 1.412(13) .
C8 N5 1.443(12) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C9 O3 1.213(12) .
C9 N6 1.342(13) .
C9 N5 1.360(13) .
C10 C15 1.40(2) .
C10 N5 1.450(10) 6
C10 N5 1.450(10) .
C10 C11 1.526(19) .
C11 N6 1.475(10) .
C11 N6 1.475(10) 6
C11 O6 1.451(2) .
C12 N6 1.422(13) 2_556
C12 N1 1.458(14) .
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 .
N6 C12 1.422(13) 2_556
O4 H4 0.8300 .
O5 H5 0.8300 .
O6 H6 0.8300 .
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 0.465 -0.022 0.000 1179 468 ' '
2 1.000 0.000 0.500 117 36 ' '
3 0.500 0.500 0.500 117 36 ' '
