#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/53/7055332.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_7055332
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 H111 N24 O51 Yb'
_chemical_formula_weight         1941.58
_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                 120.043(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.7930(13)
_cell_length_b                   12.1907(7)
_cell_length_c                   16.4222(9)
_cell_measurement_temperature    223(2)
_cell_volume                     3776.8(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.984
_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  0.0611
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16766
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         1.432
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2018
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.260
_platon_squeeze_details
;
;
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3842
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0825P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3523
_reflns_number_total             3842
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj00964b2.cif
_cod_data_source_block           Yb
_cod_database_code               7055332
#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   0.661
_shelx_estimated_absorpt_t_max   0.718
_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 0.5775(4) 0.8518(6) 1.0379(8) 0.079(3) Uani 0.5 1 d . . P
O2W O 0.5145(9) 0.9297(7) 1.1385(8) 0.131(5) Uani 0.5 1 d . . P
O3W O 0.4679(8) 1.1453(8) 1.0599(10) 0.118(4) Uani 0.5 1 d . . P
O4W O 0.6068(6) 0.9315(8) 1.1064(13) 0.192(9) Uani 0.5 1 d . . P
Yb1 Yb 0.5000 1.0000 1.0000 0.04034(17) Uani 1 4 d S T P
C1 C -0.1697(3) 0.8450(4) 0.7545(4) 0.0582(13) Uani 1 1 d . . .
C2 C -0.2410(4) 1.0000 0.7030(5) 0.061(2) Uani 1 2 d S T P
C3 C -0.1927(4) 1.0000 0.6600(5) 0.0587(19) Uani 1 2 d S T P
C4 C -0.1049(3) 0.8554(5) 0.6663(5) 0.0734(17) Uani 1 1 d . . .
H4A H -0.1018 0.7758 0.6760 0.088 Uiso 1 1 calc R U .
H4B H -0.1270 0.8687 0.5986 0.088 Uiso 1 1 calc R U .
C5 C 0.0229(3) 0.8441(4) 0.7748(4) 0.0654(15) Uani 1 1 d . . .
C6 C -0.0161(5) 1.0000 0.6784(5) 0.0600(19) Uani 1 2 d DS T P
C7 C 0.0681(5) 1.0000 0.7422(6) 0.0609(19) Uani 1 2 d S T P
C8 C 0.1529(3) 0.8582(5) 0.8551(4) 0.0653(15) Uani 1 1 d . . .
H8A H 0.1815 0.8759 0.8260 0.078 Uiso 1 1 calc R U .
H8B H 0.1503 0.7781 0.8576 0.078 Uiso 1 1 calc R U .
C9 C 0.1968(3) 0.8430(5) 1.0254(5) 0.0638(14) Uani 1 1 d . . .
C10 C 0.2322(4) 1.0000 0.9817(6) 0.0534(18) Uani 1 2 d S T P
C11 C 0.2663(4) 1.0000 1.0877(6) 0.063(2) Uani 1 2 d DS T P
C12 C 0.2573(3) 0.8564(5) 1.1967(5) 0.0715(16) Uani 1 1 d . . .
H12A H 0.2492 0.7770 1.1906 0.086 Uiso 1 1 calc R U .
H12B H 0.3082 0.8684 1.2384 0.086 Uiso 1 1 calc R U .
C13 C -0.3178(5) 1.0000 0.6269(9) 0.116(4) Uani 1 2 d S T P
H13A H -0.3285 0.9323 0.5912 0.174 Uiso 0.5 1 calc R U P
H13B H -0.3475 1.0058 0.6551 0.174 Uiso 0.5 1 calc R U P
H13C H -0.3268 1.0619 0.5852 0.174 Uiso 0.5 1 calc R U P
C14 C 0.1023(6) 1.0000 0.6875(8) 0.087(3) Uani 1 2 d S T P
H14A H 0.0914 1.0677 0.6518 0.130 Uiso 0.5 1 calc R U P
H14B H 0.1532 0.9942 0.7289 0.130 Uiso 0.5 1 calc R U P
H14C H 0.0856 0.9381 0.6446 0.130 Uiso 0.5 1 calc R U P
C15 C 0.2842(8) 1.0000 0.9553(11) 0.132 Uani 1 2 d S T P
H15A H 0.3120 0.9332 0.9774 0.198 Uiso 0.5 1 calc R U P
H15B H 0.2617 1.0039 0.8873 0.198 Uiso 0.5 1 calc R U P
H15C H 0.3151 1.0629 0.9830 0.198 Uiso 0.5 1 calc R U P
N1 N -0.2206(2) 0.9014(4) 0.7597(3) 0.0592(11) Uani 1 1 d . . .
N2 N -0.1504(2) 0.8999(4) 0.6985(3) 0.0621(11) Uani 1 1 d . . .
N3 N -0.0345(3) 0.8996(4) 0.7117(3) 0.0623(12) Uani 1 1 d . . .
N4 N 0.0830(3) 0.9001(4) 0.7967(3) 0.0604(11) Uani 1 1 d . . .
N5 N 0.1884(2) 0.9005(4) 0.9502(4) 0.0611(11) Uani 1 1 d . . .
N6 N 0.2376(3) 0.9002(4) 1.1053(4) 0.0664(12) Uani 1 1 d . . .
O1 O -0.1459(3) 0.7555(3) 0.7903(3) 0.0832(13) Uani 1 1 d . . .
O2 O 0.0215(3) 0.7548(4) 0.8065(5) 0.113(2) Uani 1 1 d . . .
O3 O 0.1723(3) 0.7502(3) 1.0201(4) 0.0886(14) Uani 1 1 d . . .
O4 O -0.2238(9) 1.0000 0.5609(8) 0.232(8) Uani 1 2 d S T P
H4 H -0.1921 1.0014 0.5469 0.349 Uiso 1 2 calc R U P
O5 O -0.0415(8) 1.0000 0.5766(5) 0.186(5) Uani 1 2 d DS T P
H5 H -0.0855 0.9961 0.5469 0.278 Uiso 0.5 1 calc R U P
O6 O 0.3436(5) 1.0000 1.1360(8) 0.210(7) Uani 1 2 d DS T P
H6 H 0.3571 0.9591 1.1078 0.315 Uiso 0.5 1 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'
Yb Yb -0.3850 5.5486 '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 133.6(9) . 5_677
O4W O1W Yb1 69.5(5) . .
O3W O1W Yb1 70.9(5) 5_677 .
O3W O2W O2W 127.9(7) 6_575 6_575
O3W O2W Yb1 71.1(5) 6_575 .
O2W O2W Yb1 68.1(2) 6_575 .
O1W O3W O2W 142.3(9) 5_677 6_575
O1W O3W Yb1 73.8(5) 5_677 .
O2W O3W Yb1 71.1(5) 6_575 .
O1W O4W O4W 134.9(7) . 6_575
O1W O4W Yb1 75.7(6) . .
O4W O4W Yb1 68.3(2) 6_575 .
O4W Yb1 O4W 43.4(5) . 6_575
O4W Yb1 O4W 136.6(5) . 2_657
O4W Yb1 O4W 180.0 6_575 2_657
O4W Yb1 O4W 180.0 . 5_677
O4W Yb1 O4W 136.6(5) 6_575 5_677
O4W Yb1 O4W 43.4(5) 2_657 5_677
O4W Yb1 O3W 111.7(6) . .
O4W Yb1 O3W 78.5(6) 6_575 .
O4W Yb1 O3W 101.5(6) 2_657 .
O4W Yb1 O3W 68.2(6) 5_677 .
O4W Yb1 O3W 68.3(6) . 5_677
O4W Yb1 O3W 101.5(6) 6_575 5_677
O4W Yb1 O3W 78.5(6) 2_657 5_677
O4W Yb1 O3W 111.8(6) 5_677 5_677
O3W Yb1 O3W 180.0 . 5_677
O4W Yb1 O3W 78.5(6) . 6_575
O4W Yb1 O3W 111.8(6) 6_575 6_575
O4W Yb1 O3W 68.2(6) 2_657 6_575
O4W Yb1 O3W 101.5(6) 5_677 6_575
O3W Yb1 O3W 100.8(6) . 6_575
O3W Yb1 O3W 79.2(6) 5_677 6_575
O4W Yb1 O3W 101.5(6) . 2_657
O4W Yb1 O3W 68.2(6) 6_575 2_657
O4W Yb1 O3W 111.8(6) 2_657 2_657
O4W Yb1 O3W 78.5(6) 5_677 2_657
O3W Yb1 O3W 79.2(6) . 2_657
O3W Yb1 O3W 100.8(6) 5_677 2_657
O3W Yb1 O3W 180.0(3) 6_575 2_657
O4W Yb1 O2W 78.1(6) . 6_575
O4W Yb1 O2W 61.2(7) 6_575 6_575
O4W Yb1 O2W 118.8(7) 2_657 6_575
O4W Yb1 O2W 101.9(6) 5_677 6_575
O3W Yb1 O2W 37.8(4) . 6_575
O3W Yb1 O2W 142.2(4) 5_677 6_575
O3W Yb1 O2W 77.5(4) 6_575 6_575
O3W Yb1 O2W 102.5(4) 2_657 6_575
O4W Yb1 O2W 101.9(6) . 2_657
O4W Yb1 O2W 118.8(7) 6_575 2_657
O4W Yb1 O2W 61.2(7) 2_657 2_657
O4W Yb1 O2W 78.1(6) 5_677 2_657
O3W Yb1 O2W 142.2(4) . 2_657
O3W Yb1 O2W 37.8(4) 5_677 2_657
O3W Yb1 O2W 102.5(4) 6_575 2_657
O3W Yb1 O2W 77.5(4) 2_657 2_657
O2W Yb1 O2W 180.0 6_575 2_657
O4W Yb1 O2W 118.8(7) . 5_677
O4W Yb1 O2W 101.9(6) 6_575 5_677
O4W Yb1 O2W 78.1(6) 2_657 5_677
O4W Yb1 O2W 61.2(7) 5_677 5_677
O3W Yb1 O2W 102.5(4) . 5_677
O3W Yb1 O2W 77.5(4) 5_677 5_677
O3W Yb1 O2W 142.2(5) 6_575 5_677
O3W Yb1 O2W 37.8(4) 2_657 5_677
O2W Yb1 O2W 136.3(4) 6_575 5_677
O2W Yb1 O2W 43.7(4) 2_657 5_677
O4W Yb1 O2W 61.2(7) . .
O4W Yb1 O2W 78.1(6) 6_575 .
O4W Yb1 O2W 101.9(6) 2_657 .
O4W Yb1 O2W 118.8(7) 5_677 .
O3W Yb1 O2W 77.5(4) . .
O3W Yb1 O2W 102.5(4) 5_677 .
O3W Yb1 O2W 37.8(4) 6_575 .
O3W Yb1 O2W 142.2(5) 2_657 .
O2W Yb1 O2W 43.7(4) 6_575 .
O2W Yb1 O2W 136.3(4) 2_657 .
O2W Yb1 O2W 180.0 5_677 .
O1 C1 N1 126.2(6) . .
O1 C1 N2 124.2(6) . .
N1 C1 N2 109.6(5) . .
N1 C2 N1 112.3(6) 6_575 .
N1 C2 C13 113.0(4) 6_575 .
N1 C2 C13 113.0(4) . .
N1 C2 C3 103.6(4) 6_575 .
N1 C2 C3 103.6(4) . .
C13 C2 C3 110.6(8) . .
O4 C3 N2 109.3(6) . 6_575
O4 C3 N2 109.3(6) . .
N2 C3 N2 112.4(6) 6_575 .
O4 C3 C2 119.0(10) . .
N2 C3 C2 103.3(4) 6_575 .
N2 C3 C2 103.3(4) . .
N3 C4 N2 114.9(5) . .
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 N3 124.8(6) . .
O2 C5 N4 124.4(6) . .
N3 C5 N4 110.8(5) . .
N3 C6 N3 112.0(6) 6_575 .
N3 C6 O5 113.8(5) 6_575 .
N3 C6 O5 113.8(5) . .
N3 C6 C7 101.1(4) 6_575 .
N3 C6 C7 101.1(4) . .
O5 C6 C7 113.6(8) . .
C14 C7 N4 111.3(4) . .
C14 C7 N4 111.3(4) . 6_575
N4 C7 N4 114.4(6) . 6_575
C14 C7 C6 112.3(7) . .
N4 C7 C6 103.6(4) . .
N4 C7 C6 103.6(4) 6_575 .
N4 C8 N5 114.3(4) . .
N4 C8 H8A 108.7 . .
N5 C8 H8A 108.7 . .
N4 C8 H8B 108.7 . .
N5 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
O3 C9 N6 126.2(6) . .
O3 C9 N5 123.7(6) . .
N6 C9 N5 110.0(5) . .
C15 C10 N5 112.0(5) . 6_575
C15 C10 N5 112.0(5) . .
N5 C10 N5 111.4(6) 6_575 .
C15 C10 C11 110.4(9) . .
N5 C10 C11 105.3(4) 6_575 .
N5 C10 C11 105.3(4) . .
N6 C11 N6 112.8(6) 6_575 .
N6 C11 C10 102.4(4) 6_575 .
N6 C11 C10 102.4(4) . .
N6 C11 O6 112.6(5) 6_575 .
N6 C11 O6 112.6(5) . .
C10 C11 O6 113.2(8) . .
N1 C12 N6 115.6(5) 2_557 .
N1 C12 H12A 108.4 2_557 .
N6 C12 H12A 108.4 . .
N1 C12 H12B 108.4 2_557 .
N6 C12 H12B 108.4 . .
H12A C12 H12B 107.4 . .
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 C12 121.6(5) . 2_557
C1 N1 C2 112.5(5) . .
C12 N1 C2 125.1(6) 2_557 .
C1 N2 C4 124.3(5) . .
C1 N2 C3 111.0(5) . .
C4 N2 C3 123.6(5) . .
C5 N3 C4 123.6(5) . .
C5 N3 C6 112.6(5) . .
C4 N3 C6 122.5(6) . .
C5 N4 C8 124.2(5) . .
C5 N4 C7 111.7(5) . .
C8 N4 C7 123.4(5) . .
C9 N5 C8 123.9(5) . .
C9 N5 C10 109.8(5) . .
C8 N5 C10 125.2(5) . .
C9 N6 C12 121.9(5) . .
C9 N6 C11 112.1(6) . .
C12 N6 C11 125.5(6) . .
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 1.378(17) .
O1W O3W 1.403(16) 5_677
O1W Yb1 2.335(7) .
O2W O3W 1.490(18) 6_575
O2W O2W 1.713(18) 6_575
O2W Yb1 2.299(9) .
O3W O1W 1.403(16) 5_677
O3W O2W 1.490(17) 6_575
O3W Yb1 2.298(9) .
O4W O4W 1.669(19) 6_575
O4W Yb1 2.257(10) .
Yb1 O4W 2.257(10) 6_575
Yb1 O4W 2.257(10) 2_657
Yb1 O4W 2.257(10) 5_677
Yb1 O3W 2.298(9) 5_677
Yb1 O3W 2.298(9) 6_575
Yb1 O3W 2.298(9) 2_657
Yb1 O2W 2.299(9) 6_575
Yb1 O2W 2.299(9) 2_657
Yb1 O2W 2.299(9) 5_677
C1 O1 1.224(7) .
C1 N1 1.345(7) .
C1 N2 1.363(7) .
C2 N1 1.447(6) 6_575
C2 N1 1.447(6) .
C2 C13 1.505(12) .
C2 C3 1.533(12) .
C3 O4 1.415(13) .
C3 N2 1.469(6) 6_575
C3 N2 1.469(6) .
C4 N3 1.433(8) .
C4 N2 1.441(7) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 O2 1.213(7) .
C5 N3 1.341(8) .
C5 N4 1.357(7) .
C6 N3 1.476(6) 6_575
C6 N3 1.476(6) .
C6 O5 1.474(8) .
C6 C7 1.593(12) .
C7 C14 1.426(11) .
C7 N4 1.449(6) .
C7 N4 1.449(6) 6_575
C8 N4 1.426(7) .
C8 N5 1.447(8) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C9 O3 1.235(7) .
C9 N6 1.352(8) .
C9 N5 1.351(8) .
C10 C15 1.402(15) .
C10 N5 1.468(6) 6_575
C10 N5 1.468(6) .
C10 C11 1.513(12) .
C11 N6 1.461(6) 6_575
C11 N6 1.461(6) .
C11 O6 1.460(8) .
C12 N1 1.423(7) 2_557
C12 N6 1.440(8) .
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 1.423(7) 2_557
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 0.000 0.000 0.000 116 29 ' '
2 0.784 -0.024 0.500 1118 438 ' '
3 0.500 0.500 0.000 116 29 ' '
