#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/53/7055328.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_7055328
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 Ho N24 O51'
_chemical_formula_weight         1933.47
_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                 120.021(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.792(3)
_cell_length_b                   12.2562(15)
_cell_length_c                   16.386(2)
_cell_measurement_temperature    223(2)
_cell_volume                     3789.3(9)
_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 0.981
_diffrn_measured_fraction_theta_max 0.994
_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  0.0926
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.994
_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       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12977
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.095
_diffrn_reflns_theta_min         1.435
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_platon_squeeze_details
;
;
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3533
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0701P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2655
_reflns_number_total             3533
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj00964b2.cif
_cod_data_source_block           Ho
_cod_original_cell_volume        3789.3(8)
_cod_database_code               7055328
#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   0.713
_shelx_estimated_absorpt_t_max   0.783
_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 0.5784(5) -0.3500(7) 0.0373(8) 0.071(3) Uani 0.5 1 d . . P
O2W O 0.5142(7) -0.4290(8) 0.1414(8) 0.094(3) Uani 0.5 1 d . . P
O3W O 0.6098(5) -0.4283(9) 0.1100(11) 0.143(6) Uani 0.5 1 d . . P
O4W O 0.4678(8) -0.6471(9) 0.0610(11) 0.119(5) Uani 0.5 1 d . . P
Ho1 Ho 0.5000 -0.5000 0.0000 0.0422(2) Uani 1 4 d S T P
C1 C 0.6977(4) -0.1564(5) 0.0271(6) 0.0606(18) Uani 1 1 d . . .
C2 C 0.7323(4) 0.0000 -0.0175(7) 0.055(2) Uani 1 2 d S T P
C3 C 0.7666(4) 0.0000 0.0911(7) 0.056(2) Uani 1 2 d DS T P
C4 C 0.7566(4) -0.1443(6) 0.1978(5) 0.070(2) Uani 1 1 d . . .
H4A H 0.8076 -0.1336 0.2400 0.084 Uiso 1 1 calc R U .
H4B H 0.7478 -0.2231 0.1905 0.084 Uiso 1 1 calc R U .
C5 C 0.6673(3) -0.1540(5) 0.2463(5) 0.0540(16) Uani 1 1 d . . .
C6 C 0.7409(4) 0.0000 0.3004(6) 0.059(2) Uani 1 2 d DS T P
C7 C 0.6883(5) 0.0000 0.3403(6) 0.058(2) Uani 1 2 d S T P
C8 C 0.6019(4) -0.1454(6) 0.3327(6) 0.074(2) Uani 1 1 d . . .
H8A H 0.6238 -0.1347 0.4009 0.089 Uiso 1 1 calc R U .
H8B H 0.5980 -0.2241 0.3207 0.089 Uiso 1 1 calc R U .
C9 C 0.4731(4) -0.1548(5) 0.2227(5) 0.0639(18) Uani 1 1 d . . .
C10 C 0.5126(5) 0.0000 0.3187(6) 0.054(2) Uani 1 2 d S T P
C11 C 0.4300(5) 0.0000 0.2570(7) 0.057(2) Uani 1 2 d S T P
C12 C 0.3443(3) -0.1403(5) 0.1429(5) 0.0595(18) Uani 1 1 d . . .
H12A H 0.3151 -0.1232 0.1712 0.071 Uiso 1 1 calc R U .
H12B H 0.3471 -0.2199 0.1404 0.071 Uiso 1 1 calc R U .
C13 C 0.7855(7) 0.0000 -0.0434(10) 0.111(4) Uani 1 2 d S T P
H13A H 0.8125 -0.0672 -0.0223 0.167 Uiso 0.5 1 calc R U P
H13B H 0.7635 0.0055 -0.1114 0.167 Uiso 0.5 1 calc R U P
H13C H 0.8170 0.0617 -0.0142 0.167 Uiso 0.5 1 calc R U P
C14 C 0.7180(5) 0.0000 0.4364(6) 0.083(3) Uani 1 2 d S T P
H14A H 0.7452 -0.0664 0.4621 0.124 Uiso 0.5 1 calc R U P
H14B H 0.7491 0.0626 0.4627 0.124 Uiso 0.5 1 calc R U P
H14C H 0.6809 0.0038 0.4525 0.124 Uiso 0.5 1 calc R U P
C15 C 0.5383(6) 0.0000 0.4214(7) 0.100(4) Uani 1 2 d S T P
H15A H 0.5245 0.0676 0.4386 0.149 Uiso 0.5 1 calc R U P
H15B H 0.5177 -0.0612 0.4368 0.149 Uiso 0.5 1 calc R U P
H15C H 0.5895 -0.0064 0.4560 0.149 Uiso 0.5 1 calc R U P
N1 N 0.6910(3) -0.0991(4) -0.0479(4) 0.0570(14) Uani 1 1 d . . .
N2 N 0.7374(3) -0.0988(4) 0.1069(4) 0.0597(14) Uani 1 1 d . . .
N3 N 0.7194(3) -0.0986(4) 0.2420(4) 0.0576(14) Uani 1 1 d . . .
N4 N 0.6477(2) -0.0990(4) 0.3015(4) 0.0559(14) Uani 1 1 d . . .
N5 N 0.5311(3) -0.0987(4) 0.2869(4) 0.0579(14) Uani 1 1 d . . .
N6 N 0.4137(3) -0.0992(4) 0.2028(4) 0.0542(13) Uani 1 1 d . . .
O1 O 0.6735(3) -0.2491(4) 0.0223(4) 0.0874(16) Uani 1 1 d . . .
O2 O 0.6436(3) -0.2423(4) 0.2085(4) 0.0821(15) Uani 1 1 d . . .
O3 O 0.4741(3) -0.2443(4) 0.1916(5) 0.115(2) Uani 1 1 d . . .
O4 O 0.8440(5) 0.0000 0.1389(9) 0.205(6) Uani 1 2 d DS T P
H4 H 0.8580 0.0585 0.1283 0.308 Uiso 0.5 1 calc R U P
O5 O 0.8153(4) 0.0000 0.3753(8) 0.182(5) Uani 1 2 d DS T P
H5 H 0.8411 -0.0049 0.3517 0.273 Uiso 0.5 1 calc R U P
O6 O 0.3950(5) 0.0000 0.3102(7) 0.117(3) Uani 1 2 d S T P
H6 H 0.3515 0.0000 0.2739 0.176 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'
Ho Ho -0.2175 4.6783 '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 135.7(10) 5_645 .
O4W O1W Ho1 71.1(5) 5_645 .
O3W O1W Ho1 70.9(5) . .
O4W O2W O2W 128.0(6) 6_545 6_545
O4W O2W Ho1 70.6(6) 6_545 .
O2W O2W Ho1 68.2(3) 6_545 .
O1W O3W O3W 132.8(6) . 6_545
O1W O3W Ho1 74.1(6) . .
O3W O3W Ho1 67.8(3) 6_545 .
O1W O4W O2W 142.5(10) 5_645 6_545
O1W O4W Ho1 74.1(6) 5_645 .
O2W O4W Ho1 71.6(5) 6_545 .
O3W Ho1 O3W 180.0 . 5_645
O3W Ho1 O3W 44.3(5) . 6_545
O3W Ho1 O3W 135.7(5) 5_645 6_545
O3W Ho1 O3W 135.7(5) . 2_655
O3W Ho1 O3W 44.3(5) 5_645 2_655
O3W Ho1 O3W 180.0(5) 6_545 2_655
O3W Ho1 O4W 77.9(5) . 6_545
O3W Ho1 O4W 102.1(5) 5_645 6_545
O3W Ho1 O4W 111.9(5) 6_545 6_545
O3W Ho1 O4W 68.1(5) 2_655 6_545
O3W Ho1 O4W 102.1(5) . 2_655
O3W Ho1 O4W 77.9(5) 5_645 2_655
O3W Ho1 O4W 68.1(5) 6_545 2_655
O3W Ho1 O4W 111.9(5) 2_655 2_655
O4W Ho1 O4W 180.0(6) 6_545 2_655
O3W Ho1 O4W 68.1(5) . 5_645
O3W Ho1 O4W 111.9(5) 5_645 5_645
O3W Ho1 O4W 102.1(5) 6_545 5_645
O3W Ho1 O4W 77.9(5) 2_655 5_645
O4W Ho1 O4W 78.8(7) 6_545 5_645
O4W Ho1 O4W 101.2(7) 2_655 5_645
O3W Ho1 O4W 111.9(5) . .
O3W Ho1 O4W 68.1(5) 5_645 .
O3W Ho1 O4W 77.9(5) 6_545 .
O3W Ho1 O4W 102.1(5) 2_655 .
O4W Ho1 O4W 101.2(7) 6_545 .
O4W Ho1 O4W 78.8(7) 2_655 .
O4W Ho1 O4W 180.0 5_645 .
O3W Ho1 O2W 61.2(5) . .
O3W Ho1 O2W 118.8(5) 5_645 .
O3W Ho1 O2W 78.4(5) 6_545 .
O3W Ho1 O2W 101.6(5) 2_655 .
O4W Ho1 O2W 37.8(4) 6_545 .
O4W Ho1 O2W 142.2(4) 2_655 .
O4W Ho1 O2W 102.5(5) 5_645 .
O4W Ho1 O2W 77.5(5) . .
O3W Ho1 O2W 118.8(5) . 5_645
O3W Ho1 O2W 61.2(5) 5_645 5_645
O3W Ho1 O2W 101.6(5) 6_545 5_645
O3W Ho1 O2W 78.4(5) 2_655 5_645
O4W Ho1 O2W 142.2(4) 6_545 5_645
O4W Ho1 O2W 37.8(4) 2_655 5_645
O4W Ho1 O2W 77.5(5) 5_645 5_645
O4W Ho1 O2W 102.5(5) . 5_645
O2W Ho1 O2W 180.0 . 5_645
O3W Ho1 O2W 78.4(5) . 6_545
O3W Ho1 O2W 101.6(5) 5_645 6_545
O3W Ho1 O2W 61.2(5) 6_545 6_545
O3W Ho1 O2W 118.8(5) 2_655 6_545
O4W Ho1 O2W 77.5(5) 6_545 6_545
O4W Ho1 O2W 102.5(5) 2_655 6_545
O4W Ho1 O2W 142.2(4) 5_645 6_545
O4W Ho1 O2W 37.8(4) . 6_545
O2W Ho1 O2W 43.5(5) . 6_545
O2W Ho1 O2W 136.5(5) 5_645 6_545
O3W Ho1 O2W 101.6(5) . 2_655
O3W Ho1 O2W 78.4(5) 5_645 2_655
O3W Ho1 O2W 118.8(5) 6_545 2_655
O3W Ho1 O2W 61.2(5) 2_655 2_655
O4W Ho1 O2W 102.5(4) 6_545 2_655
O4W Ho1 O2W 77.5(5) 2_655 2_655
O4W Ho1 O2W 37.8(4) 5_645 2_655
O4W Ho1 O2W 142.2(4) . 2_655
O2W Ho1 O2W 136.5(5) . 2_655
O2W Ho1 O2W 43.5(5) 5_645 2_655
O2W Ho1 O2W 180.0(7) 6_545 2_655
O1 C1 N2 126.0(7) . .
O1 C1 N1 124.5(7) . .
N2 C1 N1 109.4(6) . .
C13 C2 N1 111.0(5) . 6
C13 C2 N1 111.0(5) . .
N1 C2 N1 114.5(7) 6 .
C13 C2 C3 110.4(9) . .
N1 C2 C3 104.8(5) 6 .
N1 C2 C3 104.8(5) . .
N2 C3 N2 113.3(7) . 6
N2 C3 C2 101.7(5) . .
N2 C3 C2 101.7(5) 6 .
N2 C3 O4 113.3(5) . .
N2 C3 O4 113.3(5) 6 .
C2 C3 O4 112.3(8) . .
N2 C4 N3 115.1(5) . .
N2 C4 H4A 108.5 . .
N3 C4 H4A 108.5 . .
N2 C4 H4B 108.5 . .
N3 C4 H4B 108.5 . .
H4A C4 H4B 107.5 . .
O2 C5 N3 124.7(7) . .
O2 C5 N4 125.6(6) . .
N3 C5 N4 109.7(5) . .
N3 C6 N3 111.2(7) 6 .
N3 C6 O5 114.0(5) 6 .
N3 C6 O5 114.0(5) . .
N3 C6 C7 102.0(5) 6 .
N3 C6 C7 102.0(5) . .
O5 C6 C7 112.4(9) . .
C14 C7 N4 109.8(5) . 6
C14 C7 N4 109.8(5) . .
N4 C7 N4 113.9(7) 6 .
C14 C7 C6 116.9(8) . .
N4 C7 C6 103.3(5) 6 .
N4 C7 C6 103.3(5) . .
N4 C8 N5 113.9(5) . .
N4 C8 H8A 108.8 . .
N5 C8 H8A 108.8 . .
N4 C8 H8B 108.8 . .
N5 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
O3 C9 N6 124.7(7) . .
O3 C9 N5 125.3(7) . .
N6 C9 N5 109.8(6) . .
N5 C10 N5 112.8(7) . 6
N5 C10 C15 113.1(5) . .
N5 C10 C15 113.1(5) 6 .
N5 C10 C11 101.8(5) . .
N5 C10 C11 101.8(5) 6 .
C15 C10 C11 113.1(8) . .
O6 C11 N6 109.7(5) . .
O6 C11 N6 109.7(5) . 6
N6 C11 N6 114.9(8) . 6
O6 C11 C10 113.7(8) . .
N6 C11 C10 104.4(5) . .
N6 C11 C10 104.4(5) 6 .
N6 C12 N1 115.5(5) . 2_655
N6 C12 H12A 108.4 . .
N1 C12 H12A 108.4 2_655 .
N6 C12 H12B 108.4 . .
N1 C12 H12B 108.4 2_655 .
H12A C12 H12B 107.5 . .
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 123.7(5) . 2_655
C1 N1 C2 110.9(6) . .
C12 N1 C2 124.9(6) 2_655 .
C1 N2 C3 113.0(6) . .
C1 N2 C4 120.7(6) . .
C3 N2 C4 125.5(6) . .
C5 N3 C4 121.9(6) . .
C5 N3 C6 112.5(6) . .
C4 N3 C6 124.8(6) . .
C5 N4 C8 122.9(5) . .
C5 N4 C7 112.4(6) . .
C8 N4 C7 123.6(6) . .
C9 N5 C10 112.5(6) . .
C9 N5 C8 122.4(5) . .
C10 N5 C8 123.8(6) . .
C9 N6 C12 123.2(5) . .
C9 N6 C11 111.4(6) . .
C12 N6 C11 125.0(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 1.409(16) 5_645
O1W O3W 1.411(16) .
O1W Ho1 2.372(8) .
O2W O4W 1.516(17) 6_545
O2W O2W 1.74(2) 6_545
O2W Ho1 2.346(10) .
O3W O3W 1.76(2) 6_545
O3W Ho1 2.331(10) .
O4W O1W 1.409(16) 5_645
O4W O2W 1.516(17) 6_545
O4W Ho1 2.333(10) .
Ho1 O3W 2.331(10) 5_645
Ho1 O3W 2.331(10) 6_545
Ho1 O3W 2.331(10) 2_655
Ho1 O4W 2.333(10) 6_545
Ho1 O4W 2.333(10) 2_655
Ho1 O4W 2.333(10) 5_645
Ho1 O2W 2.346(10) 5_645
Ho1 O2W 2.346(10) 6_545
Ho1 O2W 2.346(10) 2_655
C1 O1 1.238(8) .
C1 N2 1.351(9) .
C1 N1 1.359(8) .
C2 C13 1.420(13) .
C2 N1 1.444(7) 6
C2 N1 1.444(7) .
C2 C3 1.548(13) .
C3 N2 1.449(7) .
C3 N2 1.449(7) 6
C3 O4 1.463(8) .
C4 N2 1.442(8) .
C4 N3 1.444(8) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 O2 1.224(7) .
C5 N3 1.354(8) .
C5 N4 1.358(8) .
C6 N3 1.465(7) 6
C6 N3 1.465(7) .
C6 O5 1.464(8) .
C6 C7 1.580(13) .
C7 C14 1.371(12) .
C7 N4 1.448(7) 6
C7 N4 1.448(7) .
C8 N4 1.445(8) .
C8 N5 1.453(8) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C9 O3 1.214(8) .
C9 N6 1.352(8) .
C9 N5 1.359(8) .
C10 N5 1.452(7) .
C10 N5 1.452(7) 6
C10 C15 1.484(13) .
C10 C11 1.562(12) .
C11 O6 1.416(11) .
C11 N6 1.442(7) .
C11 N6 1.442(7) 6
C12 N6 1.420(7) .
C12 N1 1.440(8) 2_655
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 1.440(8) 2_655
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 0.500 0.000 0.000 114 33 ' '
2 0.291 -0.020 0.500 1135 439 ' '
3 0.000 0.500 0.000 114 33 ' '
