#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180516 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/85/7218546.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_7218546
loop_
_publ_author_name
'Zhou, Jia-Jia'
'Yu, Xin'
'Zhao, Ying-Chun'
'Xiao, Xin'
'Zhang, Yun-Qian'
'Xue, Sai-Feng'
'Tao, Zhu'
'Liu, Jing-Xin'
'Zhu, Qian-Jiang'
_publ_section_title
;
 Coordination of Ln3+in ortho-tetramethyl-substituted cucurbituril
 supramolecular assemblies formed in the presence of cadmium nitrate:
 potential applications for isolation of heavier lanthanides
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              10674
_journal_paper_doi               10.1039/C4CE00870G
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C40 H56 Tb N24 O18, 2(N O3), Cl, 16(H2 O)'
_chemical_formula_sum            'C40 H88 Cl N26 O40 Tb'
_chemical_formula_weight         1767.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.381(3)
_cell_length_b                   14.2066(13)
_cell_length_c                   13.4355(13)
_cell_measurement_temperature    223(2)
_cell_volume                     6753.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44674
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.7685
_exptl_absorpt_correction_T_min  0.7441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         0.707
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6302
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0535
_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)+(0.0628P)²+26.8047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                4787
_reflns_number_total             6302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00870g2.cif
_cod_data_source_block           09Tb
_cod_depositor_comments
'Adding full bibliography for 7218542--7218552.cif.'
_cod_original_cell_volume        6753.2(11)
_cod_database_code               7218546
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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
Cl1 Cl 0.2655(2) -0.2500 0.4082(6) 0.209(3) Uani 1 2 d S
O5W O 0.2259(2) 0.2500 0.1187(6) 0.077(2) Uani 1 2 d S
O1W O 0.15848(12) 0.1229(3) -0.0034(3) 0.0419(10) Uani 1 1 d .
O2W O 0.14989(16) 0.2500 0.1540(4) 0.0415(14) Uani 1 2 d S
O3W O 0.14501(18) 0.2500 -0.1674(4) 0.0467(15) Uani 1 2 d S
O4W O 0.07820(14) 0.1450(3) -0.0962(3) 0.0564(13) Uani 1 1 d .
Tb1 Tb 0.115958(10) 0.2500 0.00093(3) 0.02880(14) Uani 1 2 d S
N13 N 0.1164(3) -0.2500 0.5828(8) 0.055(2) Uani 1 2 d S
N14 N 0.1326(2) -0.2500 0.1661(6) 0.0485(19) Uani 1 2 d SD
O7 O 0.1008(4) -0.2500 0.5020(6) 0.094(3) Uani 1 2 d S
O8 O 0.0993(2) -0.2500 0.6614(7) 0.090(3) Uani 1 2 d S
O9 O 0.1523(3) -0.2500 0.5892(9) 0.109(4) Uani 1 2 d S
O10 O 0.09879(18) -0.2500 0.1878(5) 0.0509(16) Uani 1 2 d SD
O11 O 0.1583(2) -0.2500 0.2270(6) 0.076(2) Uani 1 2 d SD
O12 O 0.1407(3) -0.2500 0.0790(7) 0.209(10) Uani 1 2 d SD
C1 C 0.25921(16) 0.1122(5) 0.3332(5) 0.0409(14) Uani 1 1 d .
C2 C 0.27378(16) 0.1199(5) 0.5041(4) 0.0414(14) Uani 1 1 d .
H2 H 0.2992 0.1103 0.5332 0.050 Uiso 1 1 calc R
C3 C 0.25390(17) 0.0242(5) 0.4804(4) 0.0392(15) Uani 1 1 d .
H3 H 0.2710 -0.0302 0.4903 0.047 Uiso 1 1 calc R
C4 C 0.21963(17) 0.1069(4) 0.6009(4) 0.0399(14) Uani 1 1 d .
C5 C 0.22734(17) -0.0415(4) 0.3156(5) 0.0436(15) Uani 1 1 d .
H5A H 0.2357 -0.0323 0.2467 0.052 Uiso 1 1 calc R
H5B H 0.2378 -0.1015 0.3389 0.052 Uiso 1 1 calc R
C6 C 0.19589(17) -0.0531(4) 0.5608(4) 0.0407(14) Uani 1 1 d .
H6A H 0.1854 -0.0525 0.6283 0.049 Uiso 1 1 calc R
H6B H 0.2093 -0.1128 0.5516 0.049 Uiso 1 1 calc R
C7 C 0.16400(16) -0.0129(4) 0.2428(4) 0.0319(12) Uani 1 1 d .
C8 C 0.16563(17) -0.0947(4) 0.3946(4) 0.0355(13) Uani 1 1 d .
H8 H 0.1739 -0.1609 0.4018 0.043 Uiso 1 1 calc R
C9 C 0.12427(16) -0.0887(4) 0.3581(4) 0.0335(13) Uani 1 1 d .
H9 H 0.1135 -0.1515 0.3437 0.040 Uiso 1 1 calc R
C10 C 0.1286(2) -0.0268(5) 0.5205(4) 0.0425(15) Uani 1 1 d .
C11 C 0.09618(16) -0.0223(4) 0.1986(4) 0.0340(13) Uani 1 1 d .
H11A H 0.0843 -0.0842 0.1905 0.041 Uiso 1 1 calc R
H11B H 0.1063 -0.0033 0.1337 0.041 Uiso 1 1 calc R
C12 C 0.06418(19) -0.0486(5) 0.4526(4) 0.0460(16) Uani 1 1 d .
H12A H 0.0582 -0.0445 0.5237 0.055 Uiso 1 1 calc R
H12B H 0.0556 -0.1102 0.4286 0.055 Uiso 1 1 calc R
C13 C 0.06113(15) 0.1221(4) 0.1727(4) 0.0279(11) Uani 1 1 d .
C14 C 0.03443(16) 0.0249(4) 0.2937(4) 0.0323(12) Uani 1 1 d .
C15 C 0.00986(16) 0.1149(4) 0.2825(4) 0.0336(13) Uani 1 1 d .
C16 C 0.03294(16) 0.1077(5) 0.4442(4) 0.0396(14) Uani 1 1 d .
C17 C 0.0145(2) 0.2500 0.1513(6) 0.0331(18) Uani 1 2 d S
H17A H -0.0132 0.2500 0.1515 0.040 Uiso 1 2 calc SR
H17B H 0.0228 0.2500 0.0816 0.040 Uiso 1 2 calc SR
C18 C -0.0036(2) 0.2500 0.4080(6) 0.0344(18) Uani 1 2 d S
H18A H -0.0057 0.2500 0.4807 0.041 Uiso 1 2 calc SR
H18B H -0.0293 0.2500 0.3807 0.041 Uiso 1 2 calc SR
C19 C 0.2572(3) 0.2500 0.6279(6) 0.043(2) Uani 1 2 d S
H19A H 0.2429 0.2500 0.6903 0.051 Uiso 1 2 calc SR
H19B H 0.2842 0.2500 0.6449 0.051 Uiso 1 2 calc SR
C20 C 0.2973(2) 0.2500 0.3859(7) 0.051(2) Uani 1 2 d S
H20A H 0.3051 0.2500 0.3159 0.061 Uiso 1 2 calc SR
H20B H 0.3203 0.2500 0.4268 0.061 Uiso 1 2 calc SR
C21 C 0.01569(19) -0.0699(5) 0.2628(5) 0.0541(18) Uani 1 1 d .
H21A H -0.0056 -0.0829 0.3063 0.081 Uiso 1 1 calc R
H21B H 0.0341 -0.1204 0.2682 0.081 Uiso 1 1 calc R
H21C H 0.0069 -0.0656 0.1946 0.081 Uiso 1 1 calc R
C22 C -0.03211(16) 0.0946(5) 0.2602(5) 0.0487(17) Uani 1 1 d .
H22A H -0.0433 0.0619 0.3163 0.073 Uiso 1 1 calc R
H22B H -0.0340 0.0556 0.2012 0.073 Uiso 1 1 calc R
H22C H -0.0454 0.1534 0.2492 0.073 Uiso 1 1 calc R
N1 N 0.27590(13) 0.1648(4) 0.4062(4) 0.0407(12) Uani 1 1 d .
N2 N 0.24245(14) 0.0344(4) 0.3770(4) 0.0397(12) Uani 1 1 d .
N3 N 0.24857(13) 0.1639(3) 0.5734(4) 0.0379(11) Uani 1 1 d .
N4 N 0.22233(14) 0.0234(4) 0.5507(4) 0.0404(12) Uani 1 1 d .
N5 N 0.18671(14) -0.0469(3) 0.3172(3) 0.0361(11) Uani 1 1 d .
N6 N 0.12721(13) -0.0305(3) 0.2688(3) 0.0360(11) Uani 1 1 d .
N7 N 0.16488(14) -0.0473(4) 0.4889(3) 0.0387(12) Uani 1 1 d .
N8 N 0.10464(14) -0.0419(4) 0.4400(3) 0.0372(11) Uani 1 1 d .
N9 N 0.06745(13) 0.0454(3) 0.2292(3) 0.0307(10) Uani 1 1 d .
N10 N 0.02782(12) 0.1635(3) 0.1987(3) 0.0286(10) Uani 1 1 d .
N11 N 0.04359(13) 0.0255(3) 0.3993(3) 0.0355(11) Uani 1 1 d .
N12 N 0.01532(13) 0.1632(3) 0.3770(3) 0.0375(11) Uani 1 1 d .
O1 O 0.25995(12) 0.1295(3) 0.2442(3) 0.0471(11) Uani 1 1 d .
O2 O 0.17526(11) 0.0216(3) 0.1642(3) 0.0379(9) Uani 1 1 d .
O3 O 0.08236(11) 0.1498(3) 0.1062(3) 0.0333(9) Uani 1 1 d .
O4 O 0.19545(12) 0.1257(3) 0.6647(3) 0.0471(11) Uani 1 1 d .
O5 O 0.11885(13) -0.0026(4) 0.6031(3) 0.0555(13) Uani 1 1 d .
O6 O 0.03844(13) 0.1259(3) 0.5329(3) 0.0496(11) Uani 1 1 d .
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'
Tb Tb -0.1723 4.1537 '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
O3 Tb1 O3 75.21(18) 7_565 .
O3 Tb1 O1W 144.06(13) 7_565 .
O3 Tb1 O1W 82.66(13) . .
O3 Tb1 O1W 82.66(13) 7_565 7_565
O3 Tb1 O1W 144.06(13) . 7_565
O1W Tb1 O1W 100.4(2) . 7_565
O3 Tb1 O2W 74.52(14) 7_565 .
O3 Tb1 O2W 74.52(14) . .
O1W Tb1 O2W 72.46(13) . .
O1W Tb1 O2W 72.46(13) 7_565 .
O3 Tb1 O4W 115.29(16) 7_565 .
O3 Tb1 O4W 70.46(14) . .
O1W Tb1 O4W 82.23(16) . .
O1W Tb1 O4W 145.45(14) 7_565 .
O2W Tb1 O4W 138.87(12) . .
O3 Tb1 O4W 70.46(14) 7_565 7_565
O3 Tb1 O4W 115.29(16) . 7_565
O1W Tb1 O4W 145.45(14) . 7_565
O1W Tb1 O4W 82.23(16) 7_565 7_565
O2W Tb1 O4W 138.87(12) . 7_565
O4W Tb1 O4W 77.2(2) . 7_565
O3 Tb1 O3W 139.73(10) 7_565 .
O3 Tb1 O3W 139.73(10) . .
O1W Tb1 O3W 73.32(13) . .
O1W Tb1 O3W 73.32(13) 7_565 .
O2W Tb1 O3W 125.3(2) . .
O4W Tb1 O3W 74.58(15) . .
O4W Tb1 O3W 74.58(15) 7_565 .
O7 N13 O8 123.2(11) . .
O7 N13 O9 120.9(11) . .
O8 N13 O9 115.9(11) . .
O12 N14 O11 118.3(9) . .
O12 N14 O10 117.4(9) . .
O11 N14 O10 124.3(8) . .
O1 C1 N1 125.7(6) . .
O1 C1 N2 125.9(6) . .
N1 C1 N2 108.5(5) . .
N3 C2 N1 115.2(5) . .
N3 C2 C3 103.4(5) . .
N1 C2 C3 102.7(5) . .
N3 C2 H2 111.6 . .
N1 C2 H2 111.6 . .
C3 C2 H2 111.6 . .
N2 C3 N4 113.9(5) . .
N2 C3 C2 103.5(5) . .
N4 C3 C2 102.6(5) . .
N2 C3 H3 112.1 . .
N4 C3 H3 112.1 . .
C2 C3 H3 112.1 . .
O4 C4 N3 125.5(6) . .
O4 C4 N4 125.1(6) . .
N3 C4 N4 109.3(5) . .
N5 C5 N2 113.4(5) . .
N5 C5 H5A 108.9 . .
N2 C5 H5A 108.9 . .
N5 C5 H5B 108.9 . .
N2 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
N4 C6 N7 112.5(5) . .
N4 C6 H6A 109.1 . .
N7 C6 H6A 109.1 . .
N4 C6 H6B 109.1 . .
N7 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
O2 C7 N5 125.2(5) . .
O2 C7 N6 126.8(5) . .
N5 C7 N6 107.9(5) . .
N7 C8 N5 115.1(5) . .
N7 C8 C9 103.7(4) . .
N5 C8 C9 103.6(4) . .
N7 C8 H8 111.3 . .
N5 C8 H8 111.3 . .
C9 C8 H8 111.3 . .
N8 C9 N6 113.3(5) . .
N8 C9 C8 103.7(4) . .
N6 C9 C8 102.9(4) . .
N8 C9 H9 112.1 . .
N6 C9 H9 112.1 . .
C8 C9 H9 112.1 . .
O5 C10 N7 127.1(6) . .
O5 C10 N8 125.7(6) . .
N7 C10 N8 107.1(5) . .
N6 C11 N9 113.3(4) . .
N6 C11 H11A 108.9 . .
N9 C11 H11A 108.9 . .
N6 C11 H11B 108.9 . .
N9 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N8 C12 N11 112.8(5) . .
N8 C12 H12A 109.0 . .
N11 C12 H12A 109.0 . .
N8 C12 H12B 109.0 . .
N11 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
O3 C13 N9 124.5(5) . .
O3 C13 N10 125.2(5) . .
N9 C13 N10 110.3(5) . .
N11 C14 N9 113.1(4) . .
N11 C14 C15 102.4(4) . .
N9 C14 C15 102.8(4) . .
N11 C14 C21 111.1(5) . .
N9 C14 C21 110.4(5) . .
C15 C14 C21 116.6(5) . .
N12 C15 N10 113.1(4) . .
N12 C15 C22 112.7(5) . .
N10 C15 C22 110.9(5) . .
N12 C15 C14 103.2(4) . .
N10 C15 C14 102.7(4) . .
C22 C15 C14 113.8(5) . .
O6 C16 N12 126.6(6) . .
O6 C16 N11 124.1(6) . .
N12 C16 N11 109.3(5) . .
N10 C17 N10 114.5(6) . 7_565
N10 C17 H17A 108.6 . .
N10 C17 H17A 108.6 7_565 .
N10 C17 H17B 108.6 . .
N10 C17 H17B 108.6 7_565 .
H17A C17 H17B 107.6 . .
N12 C18 N12 114.8(6) . 7_565
N12 C18 H18A 108.6 . .
N12 C18 H18A 108.6 7_565 .
N12 C18 H18B 108.6 . .
N12 C18 H18B 108.6 7_565 .
H18A C18 H18B 107.5 . .
N3 C19 N3 114.0(7) 7_565 .
N3 C19 H19A 108.8 7_565 .
N3 C19 H19A 108.8 . .
N3 C19 H19B 108.8 7_565 .
N3 C19 H19B 108.8 . .
H19A C19 H19B 107.6 . .
N1 C20 N1 112.7(7) . 7_565
N1 C20 H20A 109.0 . .
N1 C20 H20A 109.0 7_565 .
N1 C20 H20B 109.0 . .
N1 C20 H20B 109.0 7_565 .
H20A C20 H20B 107.8 . .
C14 C21 H21A 109.5 . .
C14 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C14 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C15 C22 H22A 109.5 . .
C15 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C15 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C1 N1 C20 123.1(6) . .
C1 N1 C2 112.6(5) . .
C20 N1 C2 123.9(6) . .
C1 N2 C3 111.5(5) . .
C1 N2 C5 120.4(5) . .
C3 N2 C5 124.7(5) . .
C4 N3 C2 112.7(5) . .
C4 N3 C19 121.5(6) . .
C2 N3 C19 124.2(6) . .
C4 N4 C6 124.2(5) . .
C4 N4 C3 111.4(5) . .
C6 N4 C3 124.3(5) . .
C7 N5 C5 123.7(5) . .
C7 N5 C8 112.7(5) . .
C5 N5 C8 123.4(5) . .
C7 N6 C11 122.5(5) . .
C7 N6 C9 112.3(4) . .
C11 N6 C9 121.7(5) . .
C10 N7 C8 112.8(5) . .
C10 N7 C6 120.3(5) . .
C8 N7 C6 122.9(5) . .
C10 N8 C12 121.5(5) . .
C10 N8 C9 111.5(5) . .
C12 N8 C9 122.0(5) . .
C13 N9 C11 119.3(4) . .
C13 N9 C14 111.0(4) . .
C11 N9 C14 125.7(4) . .
C13 N10 C17 121.9(5) . .
C13 N10 C15 111.7(4) . .
C17 N10 C15 126.2(5) . .
C16 N11 C14 111.9(5) . .
C16 N11 C12 122.2(5) . .
C14 N11 C12 125.7(5) . .
C16 N12 C15 111.7(5) . .
C16 N12 C18 120.8(5) . .
C15 N12 C18 125.7(5) . .
C13 O3 Tb1 161.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Tb1 2.351(4) .
O2W Tb1 2.382(5) .
O3W Tb1 2.484(6) .
O4W Tb1 2.390(4) .
Tb1 O3 2.332(4) 7_565
Tb1 O3 2.332(4) .
Tb1 O1W 2.351(4) 7_565
Tb1 O4W 2.390(4) 7_565
N13 O7 1.217(12) .
N13 O8 1.219(11) .
N13 O9 1.274(12) .
N14 O12 1.204(11) .
N14 O11 1.224(10) .
N14 O10 1.231(9) .
C1 O1 1.221(7) .
C1 N1 1.368(8) .
C1 N2 1.386(8) .
C2 N3 1.432(7) .
C2 N1 1.463(7) .
C2 C3 1.564(9) .
C2 H2 0.9900 .
C3 N2 1.455(7) .
C3 N4 1.462(7) .
C3 H3 0.9900 .
C4 O4 1.240(7) .
C4 N3 1.357(8) .
C4 N4 1.368(8) .
C5 N5 1.440(7) .
C5 N2 1.459(8) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.440(8) .
C6 N7 1.464(7) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.231(6) .
C7 N5 1.370(7) .
C7 N6 1.371(7) .
C8 N7 1.435(7) .
C8 N5 1.448(7) .
C8 C9 1.545(8) .
C8 H8 0.9900 .
C9 N8 1.460(7) .
C9 N6 1.460(7) .
C9 H9 0.9900 .
C10 O5 1.212(7) .
C10 N7 1.385(8) .
C10 N8 1.390(8) .
C11 N6 1.453(7) .
C11 N9 1.459(7) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.445(8) .
C12 N11 1.467(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.231(6) .
C13 N9 1.347(7) .
C13 N10 1.362(7) .
C14 N11 1.455(7) .
C14 N9 1.483(7) .
C14 C15 1.553(8) .
C14 C21 1.558(8) .
C15 N12 1.456(7) .
C15 N10 1.466(6) .
C15 C22 1.542(8) .
C16 O6 1.234(7) .
C16 N12 1.351(7) .
C16 N11 1.369(8) .
C17 N10 1.462(6) .
C17 N10 1.462(6) 7_565
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N12 1.464(6) .
C18 N12 1.464(6) 7_565
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 N3 1.458(7) 7_565
C19 N3 1.458(7) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C20 N1 1.454(7) .
C20 N1 1.454(7) 7_565
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
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 0.000 794 301 ' '
2 0.500 0.650 0.500 794 301 ' '
