#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/53/7055326.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_7055326
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 H113 Dy N24 O52'
_chemical_formula_weight         1949.06
_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                 120.371(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.655(5)
_cell_length_b                   12.281(3)
_cell_length_c                   16.381(7)
_cell_measurement_temperature    223(2)
_cell_volume                     3759(2)
_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 0.978
_diffrn_measured_fraction_theta_max 0.991
_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  0.0721
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15769
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         1.441
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2030
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_platon_squeeze_details
;
;
_refine_diff_density_max         4.413
_refine_diff_density_min         -5.456
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      4.472
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1705P)²+36.1612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2459
_refine_ls_wR_factor_ref         0.2489
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3331
_reflns_number_total             3493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj00964b2.cif
_cod_data_source_block           Dy
_cod_database_code               7055326
#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   0.798
_shelx_estimated_absorpt_t_max   0.859
_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 0.4183(9) 0.3499(11) 0.4594(15) 0.083(5) Uani 0.5 1 d . . P
O2W O 0.3890(10) 0.4286(15) 0.3807(18) 0.109(7) Uani 0.5 1 d . . P
O3W O 0.4619(13) 0.3612(16) 0.5574(15) 0.099(6) Uani 0.5 1 d . . P
O4W O 0.499(2) 0.4302(14) 0.629(2) 0.177(16) Uani 0.5 1 d . . P
Dy1 Dy 0.4952(5) 0.5000 0.5052(7) 0.0303(9) Uani 0.5 2 d S T P
C1 C 0.6969(7) 0.1554(10) 0.5251(11) 0.083(4) Uani 1 1 d . . .
C2 C 0.7711(7) 0.0000 0.5915(7) 0.069(4) Uani 1 2 d DS TU P
C3 C 0.7414(5) 0.0000 0.4890(7) 0.055(3) Uani 1 2 d DS TU P
C4 C 0.6548(7) 0.1386(10) 0.3575(9) 0.076(3) Uani 1 1 d . . .
H4A H 0.6844 0.1186 0.3301 0.091 Uiso 1 1 calc R U .
H4B H 0.6536 0.2183 0.3595 0.091 Uiso 1 1 calc R U .
C5 C 0.5228(8) 0.1550(10) 0.2743(10) 0.081(3) Uani 1 1 d . . .
C6 C 0.5684(10) 0.0000 0.2424(12) 0.066(4) Uani 1 2 d S T P
C7 C 0.4888(11) 0.0000 0.1830(10) 0.070(4) Uani 1 2 d S T P
C8 C 0.3934(9) 0.1413(12) 0.1650(11) 0.090(4) Uani 1 1 d . . .
H8A H 0.3966 0.2204 0.1739 0.108 Uiso 1 1 calc R U .
H8B H 0.3705 0.1274 0.0969 0.108 Uiso 1 1 calc R U .
C9 C 0.3287(7) 0.1530(10) 0.2504(8) 0.071(3) Uani 1 1 d . . .
C10 C 0.3081(9) 0.0000 0.1564(11) 0.069(4) Uani 1 2 d S T P
C11 C 0.2566(8) 0.0000 0.1980(11) 0.075(5) Uani 1 2 d DS T P
C12 C 0.2398(8) 0.1399(12) 0.3013(10) 0.088(4) Uani 1 1 d . . .
H12A H 0.1889 0.1239 0.2593 0.105 Uiso 1 1 calc R U .
H12B H 0.2451 0.2193 0.3059 0.105 Uiso 1 1 calc R U .
C13 C 0.7989(6) 0.0000 0.4602(7) 0.048 Uani 1 2 d DS TU P
H13A H 0.7759 0.0000 0.3918 0.071 Uiso 1 2 calc R U P
H13B H 0.8285 0.0645 0.4854 0.071 Uiso 0.5 1 calc R U P
H13C H 0.8285 -0.0645 0.4854 0.071 Uiso 0.5 1 calc R U P
C14 C 0.4590(13) 0.0000 0.0754(13) 0.110(8) Uani 1 2 d S T P
H14A H 0.4749 0.0651 0.0579 0.165 Uiso 0.5 1 calc R U P
H14B H 0.4763 -0.0638 0.0582 0.165 Uiso 0.5 1 calc R U P
H14C H 0.4071 -0.0013 0.0425 0.165 Uiso 1 2 calc R U P
C15 C 0.2771(16) 0.0000 0.0609(16) 0.148(13) Uani 1 2 d S T P
H15A H 0.2505 0.0671 0.0356 0.223 Uiso 0.5 1 calc R U P
H15B H 0.3138 -0.0057 0.0437 0.223 Uiso 0.5 1 calc R U P
H15C H 0.2447 -0.0615 0.0349 0.223 Uiso 0.5 1 calc R U P
N1 N 0.7389(5) 0.0979(9) 0.6071(8) 0.075(3) Uani 1 1 d . . .
N2 N 0.6881(6) 0.0999(8) 0.4498(8) 0.073(2) Uani 1 1 d . . .
N3 N 0.5831(6) 0.1001(8) 0.2953(8) 0.078(3) Uani 1 1 d . . .
N4 N 0.4651(6) 0.0979(8) 0.2101(7) 0.075(3) Uani 1 1 d . . .
N5 N 0.3486(5) 0.0996(8) 0.1972(8) 0.074(2) Uani 1 1 d . . .
N6 N 0.2787(6) 0.0983(8) 0.2585(7) 0.075(3) Uani 1 1 d . . .
O1 O 0.6709(7) 0.2472(6) 0.5170(9) 0.105(3) Uani 1 1 d . . .
O2 O 0.5200(8) 0.2450(8) 0.3031(11) 0.126(4) Uani 1 1 d . . .
O3 O 0.3526(6) 0.2426(7) 0.2900(7) 0.093(3) Uani 1 1 d . . .
O4 O 0.8457(8) 0.0000 0.631(2) 0.225(15) Uani 1 2 d DS T P
H4 H 0.8579 -0.0550 0.6131 0.337 Uiso 0.5 1 calc R U P
O5 O 0.6047(12) 0.0000 0.1911(15) 0.148(8) Uani 1 2 d S T P
H5 H 0.5960 -0.0576 0.1606 0.222 Uiso 0.5 1 calc R U P
O6 O 0.1821(8) 0.0000 0.1314(19) 0.218(15) Uani 1 2 d DS T P
H6 H 0.1595 0.0000 0.1600 0.327 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'
Dy Dy -0.1892 4.4098 '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
O3W O1W O2W 132.9(15) . .
O3W O1W Dy1 66.1(8) . .
O2W O1W Dy1 71.7(10) . .
O3W O1W Dy1 70.4(8) . 5_666
O2W O1W Dy1 69.9(10) . 5_666
Dy1 O1W Dy1 7.0(2) . 5_666
O1W O2W O2W 131.0(11) . 6_565
O1W O2W Dy1 71.6(10) . .
O2W O2W Dy1 68.0(4) 6_565 .
O1W O2W Dy1 75.0(10) . 5_666
O2W O2W Dy1 68.7(4) 6_565 5_666
Dy1 O2W Dy1 7.7(3) . 5_666
O4W O3W O1W 146(2) . .
O4W O3W Dy1 70.9(11) . .
O1W O3W Dy1 78.1(10) . .
O4W O3W Dy1 74.2(10) . 5_666
O1W O3W Dy1 76.3(9) . 5_666
Dy1 O3W Dy1 6.1(2) . 5_666
O3W O4W O4W 129.4(16) . 6_565
O3W O4W Dy1 73.4(13) . .
O4W O4W Dy1 66.6(5) 6_565 .
O3W O4W Dy1 73.6(12) . 5_666
O4W O4W Dy1 69.2(4) 6_565 5_666
Dy1 O4W Dy1 5.1(4) . 5_666
Dy1 Dy1 O4W 139(3) 5_666 .
Dy1 Dy1 O4W 139(3) 5_666 6_565
O4W Dy1 O4W 46.8(9) . 6_565
Dy1 Dy1 O3W 128.5(7) 5_666 .
O4W Dy1 O3W 35.8(9) . .
O4W Dy1 O3W 78.9(8) 6_565 .
Dy1 Dy1 O3W 128.5(7) 5_666 6_565
O4W Dy1 O3W 78.9(8) . 6_565
O4W Dy1 O3W 35.8(9) 6_565 6_565
O3W Dy1 O3W 102.4(11) . 6_565
Dy1 Dy1 O2W 99(3) 5_666 .
O4W Dy1 O2W 103.0(12) . .
O4W Dy1 O2W 121.5(13) 6_565 .
O3W Dy1 O2W 71.1(9) . .
O3W Dy1 O2W 105.0(9) 6_565 .
Dy1 Dy1 O2W 99(3) 5_666 6_565
O4W Dy1 O2W 121.5(13) . 6_565
O4W Dy1 O2W 103.0(12) 6_565 6_565
O3W Dy1 O2W 105.0(9) . 6_565
O3W Dy1 O2W 71.1(9) 6_565 6_565
O2W Dy1 O2W 44.0(9) . 6_565
Dy1 Dy1 O1W 112(2) 5_666 6_565
O4W Dy1 O1W 107.4(9) . 6_565
O4W Dy1 O1W 70.8(10) 6_565 6_565
O3W Dy1 O1W 114.7(8) . 6_565
O3W Dy1 O1W 35.8(7) 6_565 6_565
O2W Dy1 O1W 77.8(7) . 6_565
O2W Dy1 O1W 36.7(7) 6_565 6_565
Dy1 Dy1 O1W 112(2) 5_666 .
O4W Dy1 O1W 70.8(10) . .
O4W Dy1 O1W 107.4(9) 6_565 .
O3W Dy1 O1W 35.8(7) . .
O3W Dy1 O1W 114.7(8) 6_565 .
O2W Dy1 O1W 36.7(7) . .
O2W Dy1 O1W 77.8(7) 6_565 .
O1W Dy1 O1W 104.0(9) 6_565 .
Dy1 Dy1 O2W 74(3) 5_666 5_666
O4W Dy1 O2W 83.3(12) . 5_666
O4W Dy1 O2W 66.1(12) 6_565 5_666
O3W Dy1 O2W 113.5(9) . 5_666
O3W Dy1 O2W 80.3(9) 6_565 5_666
O2W Dy1 O2W 172.3(3) . 5_666
O2W Dy1 O2W 135.9(8) 6_565 5_666
O1W Dy1 O2W 104.7(6) 6_565 5_666
O1W Dy1 O2W 145.9(7) . 5_666
Dy1 Dy1 O2W 74(3) 5_666 2_656
O4W Dy1 O2W 66.1(12) . 2_656
O4W Dy1 O2W 83.3(12) 6_565 2_656
O3W Dy1 O2W 80.3(9) . 2_656
O3W Dy1 O2W 113.5(9) 6_565 2_656
O2W Dy1 O2W 135.9(8) . 2_656
O2W Dy1 O2W 172.3(3) 6_565 2_656
O1W Dy1 O2W 145.9(7) 6_565 2_656
O1W Dy1 O2W 104.7(6) . 2_656
O2W Dy1 O2W 42.7(8) 5_666 2_656
Dy1 Dy1 O3W 45.4(6) 5_666 2_656
O4W Dy1 O3W 106.0(8) . 2_656
O4W Dy1 O3W 147.1(10) 6_565 2_656
O3W Dy1 O3W 83.6(10) . 2_656
O3W Dy1 O3W 173.9(2) 6_565 2_656
O2W Dy1 O3W 77.5(8) . 2_656
O2W Dy1 O3W 108.4(9) 6_565 2_656
O1W Dy1 O3W 142.0(8) 6_565 2_656
O1W Dy1 O3W 70.7(7) . 2_656
O2W Dy1 O3W 96.6(8) 5_666 2_656
O2W Dy1 O3W 66.3(8) 2_656 2_656
O1 C1 N2 121.5(15) . .
O1 C1 N1 127.8(14) . .
N2 C1 N1 110.7(12) . .
C3 C2 N1 103.1(7) . 6
C3 C2 N1 103.1(7) . .
N1 C2 N1 109.0(10) 6 .
C3 C2 O4 105.4(14) . .
N1 C2 O4 117.0(8) 6 .
N1 C2 O4 117.0(8) . .
C2 C3 C13 113.4(6) . .
C2 C3 N2 105.9(6) . .
C13 C3 N2 114.4(6) . .
C2 C3 N2 105.9(6) . 6
C13 C3 N2 114.4(6) . 6
N2 C3 N2 101.8(9) . 6
N2 C4 N3 116.0(10) . .
N2 C4 H4A 108.3 . .
N3 C4 H4A 108.3 . .
N2 C4 H4B 108.3 . .
N3 C4 H4B 108.3 . .
H4A C4 H4B 107.4 . .
O2 C5 N4 124.4(15) . .
O2 C5 N3 125.9(15) . .
N4 C5 N3 109.5(11) . .
O5 C6 N3 109.7(9) . 6
O5 C6 N3 109.7(9) . .
N3 C6 N3 116.8(13) 6 .
O5 C6 C7 114.8(15) . .
N3 C6 C7 102.9(9) 6 .
N3 C6 C7 102.9(9) . .
N4 C7 N4 110.7(13) 6 .
N4 C7 C6 105.6(10) 6 .
N4 C7 C6 105.6(10) . .
N4 C7 C14 109.9(10) 6 .
N4 C7 C14 109.9(10) . .
C6 C7 C14 115.0(15) . .
N5 C8 N4 116.0(12) . .
N5 C8 H8A 108.3 . .
N4 C8 H8A 108.3 . .
N5 C8 H8B 108.3 . .
N4 C8 H8B 108.3 . .
H8A C8 H8B 107.4 . .
O3 C9 N5 126.2(13) . .
O3 C9 N6 122.3(12) . .
N5 C9 N6 111.4(11) . .
C15 C10 N5 111.3(10) . 6
C15 C10 N5 111.3(10) . .
N5 C10 N5 114.4(14) 6 .
C15 C10 C11 116.9(18) . .
N5 C10 C11 101.2(9) 6 .
N5 C10 C11 101.2(9) . .
N6 C11 N6 109.3(12) 6 .
N6 C11 O6 111.8(11) 6 .
N6 C11 O6 111.8(11) . .
N6 C11 C10 103.3(9) 6 .
N6 C11 C10 103.3(9) . .
O6 C11 C10 116.6(19) . .
N6 C12 N1 115.3(11) . 2_656
N6 C12 H12A 108.4 . .
N1 C12 H12A 108.4 2_656 .
N6 C12 H12B 108.4 . .
N1 C12 H12B 108.4 2_656 .
H12A C12 H12B 107.5 . .
C3 C13 H13A 109.5 . .
C3 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C3 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 C12 123.0(11) . 2_656
C1 N1 C2 112.7(10) . .
C12 N1 C2 123.2(11) 2_656 .
C1 N2 C4 125.7(11) . .
C1 N2 C3 106.7(11) . .
C4 N2 C3 125.3(9) . .
C5 N3 C4 125.1(10) . .
C5 N3 C6 112.4(12) . .
C4 N3 C6 122.4(11) . .
C5 N4 C8 122.6(11) . .
C5 N4 C7 109.5(12) . .
C8 N4 C7 126.9(13) . .
C9 N5 C8 125.4(11) . .
C9 N5 C10 113.4(12) . .
C8 N5 C10 120.0(12) . .
C9 N6 C12 125.1(11) . .
C9 N6 C11 110.3(12) . .
C12 N6 C11 123.2(12) . .
C2 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 O3W 1.40(3) .
O1W O2W 1.47(3) .
O1W Dy1 2.339(13) .
O1W Dy1 2.478(13) 5_666
O2W O2W 1.75(4) 6_565
O2W Dy1 2.34(2) .
O2W Dy1 2.41(2) 5_666
O3W O4W 1.33(3) .
O3W Dy1 2.186(16) .
O3W Dy1 2.403(16) 5_666
O4W O4W 1.71(3) 6_565
O4W Dy1 2.16(2) .
O4W Dy1 2.41(2) 5_666
Dy1 Dy1 0.326(10) 5_666
Dy1 O4W 2.16(2) 6_565
Dy1 O3W 2.187(16) 6_565
Dy1 O2W 2.34(2) 6_565
Dy1 O1W 2.339(13) 6_565
Dy1 O2W 2.41(2) 5_666
Dy1 O2W 2.41(2) 2_656
Dy1 O3W 2.403(16) 2_656
C1 O1 1.238(16) .
C1 N2 1.336(17) .
C1 N1 1.377(19) .
C2 C3 1.462(9) .
C2 N1 1.476(12) 6
C2 N1 1.476(12) .
C2 O4 1.404(10) .
C3 C13 1.539(2) .
C3 N2 1.581(12) .
C3 N2 1.581(12) 6
C4 N2 1.389(17) .
C4 N3 1.441(16) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 O2 1.215(16) .
C5 N4 1.353(17) .
C5 N3 1.351(18) .
C6 O5 1.41(2) .
C6 N3 1.443(12) 6
C6 N3 1.443(13) .
C6 C7 1.49(3) .
C7 N4 1.462(14) 6
C7 N4 1.462(14) .
C7 C14 1.54(2) .
C8 N5 1.414(16) .
C8 N4 1.441(19) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C9 O3 1.249(15) .
C9 N5 1.325(16) .
C9 N6 1.338(17) .
C10 C15 1.35(3) .
C10 N5 1.456(13) 6
C10 N5 1.456(13) .
C10 C11 1.57(3) .
C11 N6 1.480(13) 6
C11 N6 1.480(13) .
C11 O6 1.419(10) .
C12 N6 1.434(18) .
C12 N1 1.425(18) 2_656
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 .
N1 C12 1.425(18) 2_656
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 0.001 -0.033 0.000 1141 442 ' '
2 0.500 0.000 0.500 116 38 ' '
3 0.000 0.500 0.500 116 38 ' '
