#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/53/7055327.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_7055327
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 Er N24 O51'
_chemical_formula_weight         1935.80
_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                 119.896(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.6886(18)
_cell_length_b                   12.2264(10)
_cell_length_c                   16.420(2)
_cell_measurement_temperature    223(2)
_cell_volume                     3774.7(6)
_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 0.990
_diffrn_measured_fraction_theta_max 0.993
_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  0.0601
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15808
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_min         1.430
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2014
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.210
_platon_squeeze_details
;
;
_refine_diff_density_max         1.933
_refine_diff_density_min         -4.532
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1035P)²+15.3689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3283
_reflns_number_total             3550
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj00964b2.cif
_cod_data_source_block           Er
_cod_original_cell_volume        3774.8(7)
_cod_database_code               7055327
#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   0.723
_shelx_estimated_absorpt_t_max   0.781
_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 -0.0784(3) -0.3490(5) 0.4639(6) 0.088(2) Uani 0.5 1 d . . P
O2W O -0.0126(5) -0.4297(6) 0.3619(5) 0.139(3) Uani 0.5 1 d . . P
O3W O 0.0339(4) -0.6444(6) 0.4406(5) 0.128(2) Uani 0.5 1 d . . P
O4W O -0.1079(5) -0.4301(6) 0.3989(13) 0.236(9) Uani 0.5 1 d . . P
Er1 Er 0.0000 -0.5000 0.5000 0.04187(8) Uani 1 4 d S T P
C1 C 0.0222(2) -0.1565(4) 0.2748(3) 0.0703(13) Uani 1 1 d . . .
C2 C -0.0166(3) 0.0000 0.1784(3) 0.0648(16) Uani 1 2 d DS T P
C3 C 0.0669(3) 0.0000 0.2422(4) 0.0639(15) Uani 1 2 d S T P
C4 C 0.1524(2) -0.1412(4) 0.3544(3) 0.0742(13) Uani 1 1 d . . .
H4A H 0.1497 -0.2210 0.3571 0.089 Uiso 1 1 calc R U .
H4B H 0.1814 -0.1239 0.3256 0.089 Uiso 1 1 calc R U .
C5 C 0.1966(2) -0.1566(4) 0.5251(3) 0.070 Uani 1 1 d . . .
C6 C 0.23620(6) 0.0000 0.48511(10) 0.052 Uani 1 2 d DS T P
C7 C 0.2677(2) 0.0000 0.5878(5) 0.072 Uani 1 2 d DS T P
C8 C 0.2585(2) -0.1424(4) 0.6956(3) 0.076 Uani 1 1 d . . .
H8A H 0.2514 -0.2218 0.6902 0.092 Uiso 1 1 calc R U .
H8B H 0.3095 -0.1291 0.7367 0.092 Uiso 1 1 calc R U .
C9 C 0.1704(2) -0.1554(3) 0.7451(3) 0.0621(13) Uani 1 1 d . . .
C10 C 0.2435(3) 0.0000 0.7984(4) 0.066(2) Uani 1 2 d DS T P
C11 C 0.1935(3) 0.0000 0.8399(4) 0.0631(19) Uani 1 2 d S T P
C12 C 0.1056(3) -0.1445(4) 0.8338(3) 0.0789(15) Uani 1 1 d . . .
H12A H 0.1020 -0.2237 0.8236 0.095 Uiso 1 1 calc R U .
H12B H 0.1282 -0.1317 0.9016 0.095 Uiso 1 1 calc R U .
C13 C 0.0995(4) 0.0000 0.1846(6) 0.106(3) Uani 1 2 d S T P
H13A H 0.0884 -0.0679 0.1495 0.159 Uiso 0.5 1 calc R U P
H13B H 0.0815 0.0611 0.1413 0.159 Uiso 0.5 1 calc R U P
H13C H 0.1507 0.0068 0.2242 0.159 Uiso 0.5 1 calc R U P
C14 C 0.28309(6) 0.0000 0.44663(10) 0.052 Uani 1 2 d DS TU P
H14A H 0.2552 0.0000 0.3786 0.077 Uiso 0.5 1 calc R U P
H14B H 0.3129 0.0648 0.4677 0.077 Uiso 0.5 1 calc R U P
H14C H 0.3129 -0.0648 0.4677 0.077 Uiso 0.5 1 calc R U P
C15 C 0.2279(7) 0.0000 0.9388(7) 0.155(6) Uani 1 2 d S T P
H15A H 0.2552 0.0668 0.9628 0.232 Uiso 0.5 1 calc R U P
H15B H 0.1926 -0.0042 0.9586 0.232 Uiso 0.5 1 calc R U P
H15C H 0.2594 -0.0626 0.9631 0.232 Uiso 0.5 1 calc R U P
N1 N -0.03545(18) -0.0991(3) 0.2109(2) 0.0672(10) Uani 1 1 d . . .
N2 N 0.08200(17) -0.0991(3) 0.2954(2) 0.0632(10) Uani 1 1 d . . .
N3 N 0.18709(17) -0.0993(3) 0.4479(2) 0.0667(10) Uani 1 1 d . . .
N4 N 0.23814(18) -0.0997(3) 0.6052(2) 0.0688(11) Uani 1 1 d . . .
N5 N 0.22173(18) -0.0991(3) 0.7397(2) 0.0643(11) Uani 1 1 d . . .
N6 N 0.15136(19) -0.0993(3) 0.8001(3) 0.0661(11) Uani 1 1 d . . .
O1 O 0.0204(2) -0.2455(3) 0.3057(3) 0.1172(15) Uani 1 1 d . . .
O2 O 0.1715(2) -0.2489(3) 0.5179(3) 0.0952(12) Uani 1 1 d . . .
O3 O 0.14699(19) -0.2441(3) 0.7085(2) 0.0860(12) Uani 1 1 d . . .
O4 O -0.0416(5) 0.0000 0.0794(3) 0.186(5) Uani 1 2 d DS T P
H4 H -0.0292 -0.0575 0.0648 0.278 Uiso 0.5 1 calc R U P
O5 O 0.3440(3) 0.0000 0.6344(7) 0.215(6) Uani 1 2 d DS T P
H5 H 0.3577 0.0527 0.6157 0.323 Uiso 0.5 1 calc R U P
O6 O 0.3167(3) 0.0000 0.8709(7) 0.200(6) Uani 1 2 d DS T P
H6 H 0.3424 -0.0034 0.8468 0.300 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'
Er Er -0.2586 4.9576 '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 129.8(8) . 5_546
O4W O1W Er1 68.1(4) . .
O3W O1W Er1 70.2(4) 5_546 .
O3W O2W O2W 127.6(4) 6_545 6_545
O3W O2W Er1 71.1(4) 6_545 .
O2W O2W Er1 68.15(19) 6_545 .
O1W O3W O2W 144.5(7) 5_546 6_545
O1W O3W Er1 75.7(4) 5_546 .
O2W O3W Er1 71.3(4) 6_545 .
O1W O4W O4W 136.8(6) . 6_545
O1W O4W Er1 77.8(5) . .
O4W O4W Er1 67.7(2) 6_545 .
O4W Er1 O4W 180.0(4) 6_545 2_556
O4W Er1 O4W 135.5(4) 6_545 5_546
O4W Er1 O4W 44.5(4) 2_556 5_546
O4W Er1 O4W 44.5(4) 6_545 .
O4W Er1 O4W 135.5(4) 2_556 .
O4W Er1 O4W 180.0 5_546 .
O4W Er1 O3W 80.3(4) 6_545 .
O4W Er1 O3W 99.7(4) 2_556 .
O4W Er1 O3W 65.8(5) 5_546 .
O4W Er1 O3W 114.2(5) . .
O4W Er1 O3W 99.7(4) 6_545 5_546
O4W Er1 O3W 80.3(4) 2_556 5_546
O4W Er1 O3W 114.2(5) 5_546 5_546
O4W Er1 O3W 65.8(5) . 5_546
O3W Er1 O3W 180.0 . 5_546
O4W Er1 O3W 114.2(5) 6_545 6_545
O4W Er1 O3W 65.8(5) 2_556 6_545
O4W Er1 O3W 99.7(4) 5_546 6_545
O4W Er1 O3W 80.3(4) . 6_545
O3W Er1 O3W 99.8(4) . 6_545
O3W Er1 O3W 80.2(4) 5_546 6_545
O4W Er1 O3W 65.8(5) 6_545 2_556
O4W Er1 O3W 114.2(5) 2_556 2_556
O4W Er1 O3W 80.3(4) 5_546 2_556
O4W Er1 O3W 99.7(4) . 2_556
O3W Er1 O3W 80.2(4) . 2_556
O3W Er1 O3W 99.8(4) 5_546 2_556
O3W Er1 O3W 180.0(4) 6_545 2_556
O4W Er1 O2W 64.2(6) 6_545 6_545
O4W Er1 O2W 115.8(6) 2_556 6_545
O4W Er1 O2W 98.8(5) 5_546 6_545
O4W Er1 O2W 81.2(5) . 6_545
O3W Er1 O2W 37.5(3) . 6_545
O3W Er1 O2W 142.5(3) 5_546 6_545
O3W Er1 O2W 77.1(3) 6_545 6_545
O3W Er1 O2W 102.9(3) 2_556 6_545
O4W Er1 O2W 115.8(6) 6_545 2_556
O4W Er1 O2W 64.2(6) 2_556 2_556
O4W Er1 O2W 81.2(5) 5_546 2_556
O4W Er1 O2W 98.8(5) . 2_556
O3W Er1 O2W 142.5(3) . 2_556
O3W Er1 O2W 37.5(3) 5_546 2_556
O3W Er1 O2W 102.9(3) 6_545 2_556
O3W Er1 O2W 77.1(3) 2_556 2_556
O2W Er1 O2W 180.0(5) 6_545 2_556
O4W Er1 O2W 98.8(5) 6_545 5_546
O4W Er1 O2W 81.2(5) 2_556 5_546
O4W Er1 O2W 64.2(6) 5_546 5_546
O4W Er1 O2W 115.8(6) . 5_546
O3W Er1 O2W 102.9(3) . 5_546
O3W Er1 O2W 77.1(3) 5_546 5_546
O3W Er1 O2W 142.5(3) 6_545 5_546
O3W Er1 O2W 37.5(3) 2_556 5_546
O2W Er1 O2W 136.3(4) 6_545 5_546
O2W Er1 O2W 43.7(4) 2_556 5_546
O4W Er1 O2W 81.2(5) 6_545 .
O4W Er1 O2W 98.8(5) 2_556 .
O4W Er1 O2W 115.8(6) 5_546 .
O4W Er1 O2W 64.2(6) . .
O3W Er1 O2W 77.1(3) . .
O3W Er1 O2W 102.9(3) 5_546 .
O3W Er1 O2W 37.5(3) 6_545 .
O3W Er1 O2W 142.5(3) 2_556 .
O2W Er1 O2W 43.7(4) 6_545 .
O2W Er1 O2W 136.3(4) 2_556 .
O2W Er1 O2W 180.0 5_546 .
O1 C1 N1 125.3(4) . .
O1 C1 N2 125.9(4) . .
N1 C1 N2 108.8(4) . .
N1 C2 N1 112.0(5) 6 .
N1 C2 O4 113.4(3) 6 .
N1 C2 O4 113.4(3) . .
N1 C2 C3 101.2(3) 6 .
N1 C2 C3 101.2(3) . .
O4 C2 C3 114.4(6) . .
C13 C3 N2 111.3(3) . 6
C13 C3 N2 111.3(3) . .
N2 C3 N2 115.5(5) 6 .
C13 C3 C2 110.1(5) . .
N2 C3 C2 104.0(3) 6 .
N2 C3 C2 104.0(3) . .
N3 C4 N2 114.3(4) . .
N3 C4 H4A 108.7 . .
N2 C4 H4A 108.7 . .
N3 C4 H4B 108.7 . .
N2 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
O2 C5 N4 127.5(5) . .
O2 C5 N3 121.5(4) . .
N4 C5 N3 110.9(4) . .
C7 C6 C14 118.5(2) . .
C7 C6 N3 107.0(2) . .
C14 C6 N3 109.16(17) . .
C7 C6 N3 107.0(2) . 6
C14 C6 N3 109.16(17) . 6
N3 C6 N3 105.3(3) . 6
C6 C7 N4 102.9(3) . 6
C6 C7 N4 102.9(3) . .
N4 C7 N4 112.1(5) 6 .
C6 C7 O5 111.4(7) . .
N4 C7 O5 113.3(3) 6 .
N4 C7 O5 113.3(3) . .
N5 C8 N4 115.8(4) . .
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 125.0(5) . .
O3 C9 N6 126.1(5) . .
N5 C9 N6 108.8(4) . .
N5 C10 N5 110.8(5) . 6
N5 C10 C11 102.9(3) . .
N5 C10 C11 102.9(3) 6 .
N5 C10 O6 113.9(4) . .
N5 C10 O6 113.9(4) 6 .
C11 C10 O6 111.4(7) . .
C15 C11 N6 111.6(5) . .
C15 C11 N6 111.6(5) . 6
N6 C11 N6 112.1(5) . 6
C15 C11 C10 115.1(8) . .
N6 C11 C10 102.9(4) . .
N6 C11 C10 102.9(4) 6 .
N1 C12 N6 114.1(4) 2_556 .
N1 C12 H12A 108.7 2_556 .
N6 C12 H12A 108.7 . .
N1 C12 H12B 108.7 2_556 .
N6 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
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 . .
C6 C14 H14A 109.5 . .
C6 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C6 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C11 C15 H15A 109.5 . .
C11 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C11 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C1 N1 C12 122.0(4) . 2_556
C1 N1 C2 113.1(4) . .
C12 N1 C2 123.6(4) 2_556 .
C1 N2 C4 123.0(4) . .
C1 N2 C3 112.6(3) . .
C4 N2 C3 123.9(4) . .
C5 N3 C4 124.6(4) . .
C5 N3 C6 106.4(3) . .
C4 N3 C6 127.2(4) . .
C5 N4 C8 122.3(4) . .
C5 N4 C7 112.3(4) . .
C8 N4 C7 124.6(4) . .
C9 N5 C8 122.4(4) . .
C9 N5 C10 112.5(5) . .
C8 N5 C10 124.3(4) . .
C9 N6 C12 123.4(4) . .
C9 N6 C11 112.9(5) . .
C12 N6 C11 122.3(5) . .
C2 O4 H4 109.5 . .
C7 O5 H5 109.5 . .
C10 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 1.361(14) .
O1W O3W 1.374(10) 5_546
O1W Er1 2.376(6) .
O2W O3W 1.486(10) 6_545
O2W O2W 1.719(15) 6_545
O2W Er1 2.310(8) .
O3W O1W 1.374(10) 5_546
O3W O2W 1.486(10) 6_545
O3W Er1 2.307(8) .
O4W O4W 1.708(15) 6_545
O4W Er1 2.256(8) .
Er1 O4W 2.256(8) 6_545
Er1 O4W 2.256(8) 2_556
Er1 O4W 2.256(8) 5_546
Er1 O3W 2.307(8) 5_546
Er1 O3W 2.307(8) 6_545
Er1 O3W 2.307(8) 2_556
Er1 O2W 2.310(8) 6_545
Er1 O2W 2.310(8) 2_556
Er1 O2W 2.310(8) 5_546
C1 O1 1.210(6) .
C1 N1 1.360(5) .
C1 N2 1.360(6) .
C2 N1 1.461(5) 6
C2 N1 1.461(5) .
C2 O4 1.434(6) .
C2 C3 1.577(8) .
C3 C13 1.435(12) .
C3 N2 1.433(4) 6
C3 N2 1.433(4) .
C4 N3 1.426(6) .
C4 N2 1.435(5) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 O2 1.233(6) .
C5 N4 1.357(5) .
C5 N3 1.372(6) .
C6 C7 1.471(7) .
C6 C14 1.4402(17) .
C6 N3 1.527(4) .
C6 N3 1.527(4) 6
C7 N4 1.470(5) 6
C7 N4 1.471(5) .
C7 O5 1.436(6) .
C8 N5 1.419(7) .
C8 N4 1.421(6) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C9 O3 1.222(5) .
C9 N5 1.349(6) .
C9 N6 1.351(7) .
C10 N5 1.472(5) .
C10 N5 1.472(5) 6
C10 C11 1.541(11) .
C10 O6 1.434(6) .
C11 C15 1.410(11) .
C11 N6 1.463(5) .
C11 N6 1.463(5) 6
C12 N1 1.432(6) 2_556
C12 N6 1.464(7) .
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 1.431(6) 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 0.471 -0.033 0.000 1124 438 ' '
2 1.000 0.000 0.500 116 32 ' '
3 0.500 0.500 0.500 116 32 ' '
