#------------------------------------------------------------------------------
#$Date: 2017-08-19 05:20:25 +0300 (Sat, 19 Aug 2017) $
#$Revision: 199843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/89/7228942.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_7228942
loop_
_publ_author_name
'Shen, Fang-Fang'
'Chen, Kai'
'Hua, Zi-Yi'
'Wang, Yuan'
'Xu, Jing'
'Chen, Mindong'
'Zhang, Yun-Qian'
'Tao, Zhu'
_publ_section_title
;
 Adducts of aqua complexes of Ln3+ with a di-hydroxylated symmetrical
 octamethyl-substituted cucurbituril: potential applications for isolation
 of heavier lanthanides
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01365E
_journal_year                    2017
_chemical_formula_moiety         'C44 H52 N24 O14, Yb H16 O8, Cl3, 19(H2 O)'
_chemical_formula_sum            'C44 H106 Cl3 N24 O41 Yb'
_chemical_formula_weight         1906.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-16 deposited with the CCDC.
2017-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.334(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.245(3)
_cell_length_b                   12.3258(13)
_cell_length_c                   14.7424(19)
_cell_measurement_temperature    296(2)
_cell_volume                     3837.0(8)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD Detector'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7983
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  0.7339
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1974
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         1.543
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4564
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0778P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                3664
_reflns_number_total             4564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01365e2.cif
_cod_data_source_block           complex8
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7228942
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.9043(9) 1.0000 1.0678(13) 0.482(10) Uani 1 2 d SU . .
Cl2 Cl 0.6496(7) 0.5000 0.7972(9) 0.212(6) Uani 0.50 2 d SP . .
O1W O 0.5278(4) 0.5668(5) 0.3728(6) 0.051(2) Uani 0.50 1 d P . .
O2W O 0.5702(3) 0.6435(6) 0.5541(8) 0.054(2) Uani 0.50 1 d P . .
O3W O 0.5788(4) 0.5702(6) 0.6324(7) 0.058(2) Uani 0.50 1 d P . .
O4W O 0.5501(4) 0.6452(6) 0.4502(7) 0.051(2) Uani 0.50 1 d P . .
Yb1 Yb 0.5000 0.5000 0.5000 0.02665(17) Uani 1 4 d S . .
C1 C 0.6870(3) 0.8443(4) 0.5094(6) 0.0533(18) Uani 1 1 d . . .
C2 C 0.7256(4) 1.0000 0.4541(10) 0.063(3) Uani 1 2 d S . .
C3 C 0.7482(4) 1.0000 0.5629(10) 0.068(3) Uani 1 2 d S . .
C4 C 0.7291(3) 0.8576(5) 0.6821(6) 0.073(2) Uani 1 1 d . . .
H4A H 0.7222 0.7799 0.6771 0.087 Uiso 1 1 calc R . .
H4B H 0.7732 0.8693 0.7189 0.087 Uiso 1 1 calc R . .
C5 C 0.6406(3) 0.8477(5) 0.7445(5) 0.0588(18) Uani 1 1 d . . .
C6 C 0.7050(4) 1.0000 0.7906(8) 0.064(3) Uani 1 2 d S . .
C7 C 0.6536(5) 1.0000 0.8413(7) 0.062(3) Uani 1 2 d S . .
C8 C 0.5660(4) 0.8544(5) 0.8360(6) 0.070(2) Uani 1 1 d . . .
H8A H 0.5635 0.7771 0.8228 0.084 Uiso 1 1 calc R . .
H8B H 0.5777 0.8636 0.9047 0.084 Uiso 1 1 calc R . .
C9 C 0.4567(4) 0.8446(4) 0.7351(6) 0.0610(19) Uani 1 1 d . A .
C10 C 0.4841(4) 1.0000 0.8282(7) 0.058(3) Uani 1 2 d SD . .
C11 C 0.4122(4) 1.0000 0.7733(7) 0.065(3) Uani 1 2 d SD . .
C12 C 0.6599(3) 0.8583(5) 0.3360(6) 0.069(2) Uani 1 1 d . . .
H12A H 0.6566 0.7802 0.3402 0.083 Uiso 1 1 calc R . .
H12B H 0.6883 0.8732 0.2992 0.083 Uiso 1 1 calc R . .
C13 C 0.7791(5) 1.0000 0.4087(10) 0.086(4) Uani 1 2 d S . .
H13A H 0.8033 1.0657 0.4256 0.129 Uiso 0.50 1 calc PR . .
H13B H 0.7612 0.9955 0.3405 0.129 Uiso 0.50 1 calc PR . .
H13C H 0.8063 0.9388 0.4318 0.129 Uiso 0.50 1 calc PR . .
C14 C 0.8209(5) 1.0000 0.6102(13) 0.115(6) Uani 1 2 d S . .
H14A H 0.8383 1.0658 0.5940 0.172 Uiso 0.50 1 calc PR . .
H14B H 0.8389 0.9389 0.5875 0.172 Uiso 0.50 1 calc PR . .
H14C H 0.8308 0.9953 0.6783 0.172 Uiso 0.50 1 calc PR . .
C15 C 0.7694(6) 1.0000 0.8610(12) 0.131(7) Uani 1 2 d S . .
H15A H 0.7756 1.0653 0.8983 0.197 Uiso 0.50 1 calc PR . .
H15B H 0.8003 0.9964 0.8279 0.197 Uiso 1 2 calc SR . .
H15C H 0.7742 0.9383 0.9023 0.197 Uiso 0.50 1 calc PR . .
C16 C 0.6753(9) 1.0000 0.9530(9) 0.138(7) Uani 1 2 d S . .
H16A H 0.6995 1.0644 0.9765 0.208 Uiso 0.50 1 calc PR . .
H16B H 0.7011 0.9373 0.9765 0.208 Uiso 0.50 1 calc PR . .
H16C H 0.6389 0.9983 0.9744 0.208 Uiso 1 2 calc SR . .
N1 N 0.6880(2) 0.9003(4) 0.4305(5) 0.0612(17) Uani 1 1 d . . .
N2 N 0.7189(2) 0.9001(4) 0.5875(5) 0.0629(18) Uani 1 1 d . . .
N3 N 0.6907(3) 0.9021(4) 0.7346(5) 0.0615(16) Uani 1 1 d . . .
N4 N 0.6155(3) 0.9006(4) 0.8030(4) 0.0602(15) Uani 1 1 d . . .
N5 N 0.5050(3) 0.9011(4) 0.7931(4) 0.0575(15) Uani 1 1 d . A .
N6 N 0.4021(3) 0.9009(4) 0.7160(5) 0.0637(17) Uani 1 1 d . . .
O1 O 0.6636(2) 0.7545(3) 0.5089(4) 0.0632(14) Uani 1 1 d . . .
O2 O 0.6197(3) 0.7597(3) 0.7060(4) 0.0805(16) Uani 1 1 d . . .
O3 O 0.4608(3) 0.7529(4) 0.7043(5) 0.0882(18) Uani 1 1 d . . .
O4 O 0.4961(8) 1.0000 0.9213(10) 0.094(6) Uani 0.607(16) 2 d SP A 1
O5 O 0.3781(10) 1.0000 0.8394(14) 0.077(8) Uani 0.393(16) 2 d SP . 2
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'
Cl Cl 0.1484 0.1585 '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 O1W 131.5(5) . 6_565
O4W O1W Yb1 73.3(4) . .
O1W O1W Yb1 69.06(17) 6_565 .
O3W O2W O4W 141.0(7) . .
O3W O2W Yb1 72.6(4) . .
O4W O2W Yb1 72.5(4) . .
O2W O3W O3W 129.2(5) . 6_565
O2W O3W Yb1 71.7(5) . .
O3W O3W Yb1 68.30(19) 6_565 .
O2W O4W O1W 137.0(7) . .
O2W O4W Yb1 71.2(4) . .
O1W O4W Yb1 70.2(4) . .
O1W Yb1 O1W 41.9(3) 6_565 .
O1W Yb1 O1W 180.0(2) 6_565 2_656
O1W Yb1 O1W 138.1(3) . 2_656
O1W Yb1 O1W 138.1(3) 6_565 5_666
O1W Yb1 O1W 180.000(2) . 5_666
O1W Yb1 O1W 41.9(3) 2_656 5_666
O1W Yb1 O2W 103.1(3) 6_565 .
O1W Yb1 O2W 71.6(3) . .
O1W Yb1 O2W 76.9(3) 2_656 .
O1W Yb1 O2W 108.4(3) 5_666 .
O1W Yb1 O2W 76.9(3) 6_565 5_666
O1W Yb1 O2W 108.4(3) . 5_666
O1W Yb1 O2W 103.1(3) 2_656 5_666
O1W Yb1 O2W 71.6(3) 5_666 5_666
O2W Yb1 O2W 180.000(1) . 5_666
O1W Yb1 O2W 71.6(3) 6_565 6_565
O1W Yb1 O2W 103.1(3) . 6_565
O1W Yb1 O2W 108.4(3) 2_656 6_565
O1W Yb1 O2W 76.9(3) 5_666 6_565
O2W Yb1 O2W 98.9(4) . 6_565
O2W Yb1 O2W 81.1(4) 5_666 6_565
O1W Yb1 O2W 108.4(3) 6_565 2_656
O1W Yb1 O2W 76.9(3) . 2_656
O1W Yb1 O2W 71.6(3) 2_656 2_656
O1W Yb1 O2W 103.1(3) 5_666 2_656
O2W Yb1 O2W 81.1(4) . 2_656
O2W Yb1 O2W 98.9(4) 5_666 2_656
O2W Yb1 O2W 180.000(1) 6_565 2_656
O1W Yb1 O3W 119.2(3) 6_565 .
O1W Yb1 O3W 102.9(3) . .
O1W Yb1 O3W 60.8(3) 2_656 .
O1W Yb1 O3W 77.1(3) 5_666 .
O2W Yb1 O3W 35.7(3) . .
O2W Yb1 O3W 144.3(3) 5_666 .
O2W Yb1 O3W 75.5(3) 6_565 .
O2W Yb1 O3W 104.5(3) 2_656 .
O1W Yb1 O3W 60.8(3) 6_565 5_666
O1W Yb1 O3W 77.1(3) . 5_666
O1W Yb1 O3W 119.2(3) 2_656 5_666
O1W Yb1 O3W 102.9(3) 5_666 5_666
O2W Yb1 O3W 144.3(3) . 5_666
O2W Yb1 O3W 35.7(3) 5_666 5_666
O2W Yb1 O3W 104.5(3) 6_565 5_666
O2W Yb1 O3W 75.5(3) 2_656 5_666
O3W Yb1 O3W 180.000(1) . 5_666
O1W Yb1 O3W 102.9(3) 6_565 6_565
O1W Yb1 O3W 119.2(3) . 6_565
O1W Yb1 O3W 77.1(3) 2_656 6_565
O1W Yb1 O3W 60.8(3) 5_666 6_565
O2W Yb1 O3W 75.5(3) . 6_565
O2W Yb1 O3W 104.5(3) 5_666 6_565
O2W Yb1 O3W 35.7(3) 6_565 6_565
O2W Yb1 O3W 144.3(3) 2_656 6_565
O3W Yb1 O3W 43.4(4) . 6_565
O3W Yb1 O3W 136.6(4) 5_666 6_565
O1W Yb1 O3W 77.1(3) 6_565 2_656
O1W Yb1 O3W 60.8(3) . 2_656
O1W Yb1 O3W 102.9(3) 2_656 2_656
O1W Yb1 O3W 119.2(3) 5_666 2_656
O2W Yb1 O3W 104.5(3) . 2_656
O2W Yb1 O3W 75.5(3) 5_666 2_656
O2W Yb1 O3W 144.3(3) 6_565 2_656
O2W Yb1 O3W 35.7(3) 2_656 2_656
O3W Yb1 O3W 136.6(4) . 2_656
O3W Yb1 O3W 43.4(4) 5_666 2_656
O3W Yb1 O3W 180.000(1) 6_565 2_656
O1 C1 N2 125.5(7) . .
O1 C1 N1 125.2(7) . .
N2 C1 N1 109.2(5) . .
N1 C2 N1 114.0(7) . 6_575
N1 C2 C3 103.0(6) . .
N1 C2 C3 103.0(6) 6_575 .
N1 C2 C13 111.0(6) . .
N1 C2 C13 111.0(6) 6_575 .
C3 C2 C13 114.4(9) . .
N2 C3 N2 111.4(7) . 6_575
N2 C3 C2 103.3(6) . .
N2 C3 C2 103.3(6) 6_575 .
N2 C3 C14 111.5(6) . .
N2 C3 C14 111.5(6) 6_575 .
C2 C3 C14 115.3(10) . .
N3 C4 N2 116.5(5) . .
N3 C4 H4A 108.2 . .
N2 C4 H4A 108.2 . .
N3 C4 H4B 108.2 . .
N2 C4 H4B 108.2 . .
H4A C4 H4B 107.3 . .
O2 C5 N4 123.2(7) . .
O2 C5 N3 125.9(7) . .
N4 C5 N3 110.8(6) . .
N3 C6 N3 113.8(9) . 6_575
N3 C6 C15 113.1(6) . .
N3 C6 C15 113.1(6) 6_575 .
N3 C6 C7 102.3(6) . .
N3 C6 C7 102.3(5) 6_575 .
C15 C6 C7 111.1(11) . .
N4 C7 N4 110.0(8) . 6_575
N4 C7 C6 103.5(6) . .
N4 C7 C6 103.5(6) 6_575 .
N4 C7 C16 110.4(7) . .
N4 C7 C16 110.4(7) 6_575 .
C6 C7 C16 118.4(11) . .
N5 C8 N4 114.2(5) . .
N5 C8 H8A 108.7 . .
N4 C8 H8A 108.7 . .
N5 C8 H8B 108.7 . .
N4 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
O3 C9 N5 125.2(7) . .
O3 C9 N6 124.1(8) . .
N5 C9 N6 110.7(5) . .
O4 C10 N5 112.8(6) . 6_575
O4 C10 N5 112.8(6) . .
N5 C10 N5 113.8(7) 6_575 .
O4 C10 C11 112.5(10) . .
N5 C10 C11 101.9(5) 6_575 .
N5 C10 C11 101.9(5) . .
O5 C11 N6 112.4(6) . .
O5 C11 N6 112.4(6) . 6_575
N6 C11 N6 113.4(8) . 6_575
O5 C11 C10 109.3(12) . .
N6 C11 C10 104.3(5) . .
N6 C11 C10 104.3(5) 6_575 .
N1 C12 N6 115.8(5) . 2_656
N1 C12 H12A 108.3 . .
N6 C12 H12A 108.3 2_656 .
N1 C12 H12B 108.3 . .
N6 C12 H12B 108.3 2_656 .
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 . .
C3 C14 H14A 109.5 . .
C3 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C3 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C6 C15 H15A 109.5 . .
C6 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C6 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C7 C16 H16A 109.5 . .
C7 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C7 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C1 N1 C12 122.0(5) . .
C1 N1 C2 112.6(7) . .
C12 N1 C2 125.1(7) . .
C1 N2 C4 121.8(5) . .
C1 N2 C3 111.7(7) . .
C4 N2 C3 126.0(7) . .
C5 N3 C4 121.6(5) . .
C5 N3 C6 113.3(7) . .
C4 N3 C6 124.7(6) . .
C5 N4 C8 122.6(5) . .
C5 N4 C7 110.0(7) . .
C8 N4 C7 126.5(7) . .
C9 N5 C8 122.2(5) . .
C9 N5 C10 112.5(6) . .
C8 N5 C10 123.1(7) . .
C9 N6 C12 124.6(5) . 2_656
C9 N6 C11 110.2(6) . .
C12 N6 C11 123.8(6) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W O4W 1.458(12) .
O1W O1W 1.647(13) 6_565
O1W Yb1 2.304(7) .
O2W O3W 1.430(12) .
O2W O4W 1.455(13) .
O2W Yb1 2.329(7) .
O3W O3W 1.731(14) 6_565
O3W Yb1 2.340(8) .
O4W Yb1 2.345(7) .
Yb1 O1W 2.304(7) 6_565
Yb1 O1W 2.304(7) 2_656
Yb1 O1W 2.304(7) 5_666
Yb1 O2W 2.329(7) 5_666
Yb1 O2W 2.329(7) 6_565
Yb1 O2W 2.329(7) 2_656
Yb1 O3W 2.340(8) 5_666
Yb1 O3W 2.340(8) 6_565
Yb1 O3W 2.340(8) 2_656
C1 O1 1.222(6) .
C1 N2 1.336(9) .
C1 N1 1.358(9) .
C2 N1 1.466(7) .
C2 N1 1.466(7) 6_575
C2 C3 1.523(16) .
C2 C13 1.538(12) .
C3 N2 1.491(7) .
C3 N2 1.491(7) 6_575
C3 C14 1.546(13) .
C4 N3 1.431(9) .
C4 N2 1.439(10) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O2 1.244(7) .
C5 N4 1.335(9) .
C5 N3 1.347(9) .
C6 N3 1.440(8) .
C6 N3 1.440(8) 6_575
C6 C15 1.482(14) .
C6 C7 1.551(16) .
C7 N4 1.496(8) .
C7 N4 1.496(8) 6_575
C7 C16 1.563(16) .
C8 N5 1.427(9) .
C8 N4 1.451(9) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O3 1.231(7) .
C9 N5 1.338(9) .
C9 N6 1.351(9) .
C10 O4 1.314(14) .
C10 N5 1.456(7) 6_575
C10 N5 1.456(7) .
C10 C11 1.550(2) .
C11 O5 1.410(16) .
C11 N6 1.461(7) .
C11 N6 1.461(7) 6_575
C12 N1 1.432(9) .
C12 N6 1.450(9) 2_656
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
N6 C12 1.450(9) 2_656
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 0.051 -0.005 0.000 842 319 ' '
2 0.500 0.000 0.500 119 30 ' '
3 0.000 0.500 0.500 119 30 ' '
