#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210770.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_7210770
loop_
_publ_author_name
'Liang, Li-Li'
'Zhao, Yi'
'Zhang, Yun-Qian'
'Tao, Zhu'
'Xue, Sai-Feng'
'Zhu, Qian-Jiang'
'Liu, Jing-Xin'
_publ_section_title
;
 Coordination nanotubes self-assembled from cucurbit[7]uril and lanthanide
 cations
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3943
_journal_paper_doi               10.1039/c3ce40147b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C21 H60 Cl5 Lu N14 O26.5 Zn'
_chemical_formula_weight         1350.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 105.573(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.2356(12)
_cell_length_b                   18.6413(9)
_cell_length_c                   19.8143(9)
_cell_measurement_temperature    223(2)
_cell_volume                     9334.7(8)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker CCD Area 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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43671
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    3.005
_exptl_absorpt_correction_T_max  0.6291
_exptl_absorpt_correction_T_min  0.5449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5456
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         1.675
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9089
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0927P)²+23.4906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                7279
_reflns_number_total             9089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40147b.txt
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C21 H60 Cl5 Lu N14 O26.50 Zn'
_cod_database_code               7210770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl5 Cl 0.22478(12) 0.23205(18) 0.13546(18) 0.0971(9) Uani 1 1 d . . .
Cl1 Cl 0.31069(11) 0.53682(12) 0.24239(18) 0.0921(9) Uani 1 1 d . . .
Cl2 Cl 0.32576(7) 0.34889(9) 0.29743(11) 0.0512(4) Uani 1 1 d . . .
Cl3 Cl 0.44551(13) 0.45981(19) 0.3357(3) 0.157(2) Uani 1 1 d . . .
Cl4 Cl 0.3440(3) 0.4903(5) 0.4299(3) 0.219(3) Uani 1 1 d U . .
Zn1 Zn 0.36038(6) 0.45858(8) 0.32387(12) 0.0643(7) Uani 0.672(4) 1 d P A 1
Zn1' Zn 0.36421(13) 0.45351(15) 0.2676(2) 0.0632(14) Uani 0.328(4) 1 d P A 2
O1W O 0.11039(18) 0.3918(2) 0.5225(2) 0.0377(10) Uani 1 1 d . . .
O2W O -0.01313(17) 0.2950(3) 0.4955(2) 0.0403(11) Uani 1 1 d . . .
O3W O 0.03686(19) 0.3623(2) 0.4037(2) 0.0419(11) Uani 1 1 d . . .
O4W O 0.15357(19) 0.2416(3) 0.5633(2) 0.0498(13) Uani 1 1 d . . .
O5W O 0.0592(2) 0.1672(2) 0.5377(2) 0.0488(12) Uani 1 1 d . . .
Lu1 Lu 0.072592(9) 0.281869(12) 0.495531(11) 0.02560(11) Uani 1 1 d . . .
O7 O 0.07160(16) 0.6914(2) 0.1112(2) 0.0300(9) Uani 1 1 d . . .
O4 O 0.05517(18) 0.6540(2) 0.4064(2) 0.0358(10) Uani 1 1 d . . .
C19 C 0.0742(2) 0.7693(3) 0.2747(3) 0.0236(11) Uani 1 1 d . . .
H19 H 0.0822 0.8211 0.2819 0.028 Uiso 1 1 calc R . .
C20 C 0.0809(2) 0.7104(3) 0.1729(3) 0.0217(11) Uani 1 1 d . . .
C21 C 0.0010(2) 0.7803(3) 0.3372(3) 0.0278(13) Uani 1 1 d . . .
H21A H 0.0038 0.7765 0.3874 0.033 Uiso 1 1 calc R . .
H21B H 0.0031 0.8312 0.3261 0.033 Uiso 1 1 calc R . .
N13 N 0.04542(19) 0.7426(3) 0.3224(2) 0.0260(10) Uani 1 1 d . . .
N14 N 0.04980(18) 0.7528(3) 0.2016(2) 0.0247(10) Uani 1 1 d . . .
C1 C 0.0165(2) 0.1773(3) 0.3479(3) 0.0232(11) Uani 1 1 d . . .
C2 C 0.0300(2) 0.1156(3) 0.2524(3) 0.0266(12) Uani 1 1 d . . .
H2 H 0.0432 0.0666 0.2477 0.032 Uiso 1 1 calc R . .
C3 C 0.1092(2) 0.1506(3) 0.3519(3) 0.0260(12) Uani 1 1 d . . .
H3A H 0.1268 0.1086 0.3386 0.031 Uiso 1 1 calc R . .
H3B H 0.1154 0.1495 0.4030 0.031 Uiso 1 1 calc R . .
C4 C 0.0798(2) 0.1741(3) 0.1704(3) 0.0255(12) Uani 1 1 d . . .
H4A H 0.1010 0.1301 0.1770 0.031 Uiso 1 1 calc R . .
H4B H 0.0693 0.1851 0.1202 0.031 Uiso 1 1 calc R . .
C5 C 0.1440(2) 0.2730(3) 0.3748(3) 0.0243(12) Uani 1 1 d . . .
C6 C 0.1533(2) 0.2203(3) 0.2723(3) 0.0238(12) Uani 1 1 d . . .
H6 H 0.1771 0.1801 0.2688 0.029 Uiso 1 1 calc R . .
C7 C 0.1827(2) 0.2935(3) 0.2836(3) 0.0243(12) Uani 1 1 d . . .
H7 H 0.2211 0.2878 0.2894 0.029 Uiso 1 1 calc R . .
C8 C 0.1175(2) 0.2959(3) 0.1769(3) 0.0279(12) Uani 1 1 d . . .
C9 C 0.2013(2) 0.3785(3) 0.3883(3) 0.0290(12) Uani 1 1 d . . .
H9A H 0.1960 0.3773 0.4354 0.035 Uiso 1 1 calc R . .
H9B H 0.2389 0.3703 0.3930 0.035 Uiso 1 1 calc R . .
C10 C 0.1825(2) 0.3934(3) 0.1989(3) 0.0295(12) Uani 1 1 d . . .
H10A H 0.1676 0.3990 0.1482 0.035 Uiso 1 1 calc R . .
H10B H 0.2203 0.3832 0.2074 0.035 Uiso 1 1 calc R . .
C11 C 0.1644(2) 0.5008(3) 0.3905(3) 0.0290(12) Uani 1 1 d . . .
C12 C 0.2083(2) 0.4774(3) 0.3043(3) 0.0236(11) Uani 1 1 d . . .
H12 H 0.2459 0.4643 0.3111 0.028 Uiso 1 1 calc R . .
C13 C 0.2010(2) 0.5587(3) 0.3104(3) 0.0255(12) Uani 1 1 d . . .
H13 H 0.2352 0.5840 0.3278 0.031 Uiso 1 1 calc R . .
C14 C 0.1595(2) 0.5217(3) 0.1960(3) 0.0312(13) Uani 1 1 d . . .
C15 C 0.1591(2) 0.6314(3) 0.3895(3) 0.0287(12) Uani 1 1 d . . .
H15A H 0.1919 0.6594 0.4001 0.034 Uiso 1 1 calc R . .
H15B H 0.1504 0.6223 0.4339 0.034 Uiso 1 1 calc R . .
C16 C 0.1694(2) 0.6525(3) 0.2141(3) 0.0268(12) Uani 1 1 d . . .
H16A H 0.1676 0.6525 0.1641 0.032 Uiso 1 1 calc R . .
H16B H 0.2015 0.6784 0.2387 0.032 Uiso 1 1 calc R . .
C17 C 0.0710(2) 0.6875(3) 0.3619(3) 0.0265(12) Uani 1 1 d . . .
C18 C 0.1255(2) 0.7230(3) 0.2919(3) 0.0242(12) Uani 1 1 d . . .
H18 H 0.1577 0.7524 0.3100 0.029 Uiso 1 1 calc R . .
N1 N 0.05353(18) 0.1448(2) 0.3201(2) 0.0261(10) Uani 1 1 d . . .
N2 N 0.13320(19) 0.2144(2) 0.3333(2) 0.0254(10) Uani 1 1 d . . .
N3 N 0.03241(18) 0.1612(2) 0.1934(2) 0.0259(10) Uani 1 1 d . . .
N4 N 0.11245(19) 0.2321(3) 0.2071(2) 0.0276(10) Uani 1 1 d . . .
N5 N 0.17141(18) 0.3209(2) 0.3477(2) 0.0246(10) Uani 1 1 d . . .
N6 N 0.18724(19) 0.4485(2) 0.3588(2) 0.0275(10) Uani 1 1 d . . .
N7 N 0.15781(18) 0.3343(2) 0.2220(2) 0.0264(10) Uani 1 1 d . . .
N8 N 0.1761(2) 0.4608(2) 0.2336(2) 0.0281(10) Uani 1 1 d . . .
N9 N 0.16804(19) 0.5639(3) 0.3595(2) 0.0287(10) Uani 1 1 d . . .
N10 N 0.11693(19) 0.6734(2) 0.3443(2) 0.0270(10) Uani 1 1 d . . .
N11 N 0.17350(19) 0.5795(3) 0.2387(2) 0.0283(10) Uani 1 1 d . . .
N12 N 0.12358(18) 0.6909(3) 0.2242(2) 0.0258(10) Uani 1 1 d . . .
O1 O 0.02658(16) 0.2119(2) 0.4030(2) 0.0284(9) Uani 1 1 d . . .
O2 O 0.13137(18) 0.2806(2) 0.4306(2) 0.0331(10) Uani 1 1 d . . .
O3 O 0.14468(19) 0.4908(2) 0.4388(2) 0.0430(11) Uani 1 1 d . . .
O5 O 0.09198(17) 0.3168(2) 0.1194(2) 0.0379(10) Uani 1 1 d . . .
O6 O 0.1359(2) 0.5237(2) 0.1328(2) 0.0523(13) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Lu Lu -0.4720 5.8584 '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
Zn1' Cl1 Zn1 29.91(12) . .
Zn1 Cl2 Zn1' 28.95(10) . .
Zn1 Cl3 Zn1' 30.43(11) . .
Cl3 Zn1 Cl2 111.93(14) . .
Cl3 Zn1 Cl1 116.04(13) . .
Cl2 Zn1 Cl1 107.24(12) . .
Cl3 Zn1 Cl4 109.4(3) . .
Cl2 Zn1 Cl4 106.3(2) . .
Cl1 Zn1 Cl4 105.3(3) . .
Cl1 Zn1' Cl3 126.4(2) . .
Cl1 Zn1' Cl2 112.12(16) . .
Cl3 Zn1' Cl2 107.57(17) . .
O2 Lu1 O2W 146.32(16) . .
O2 Lu1 O1W 79.77(14) . .
O2W Lu1 O1W 105.84(17) . .
O2 Lu1 O1 80.37(15) . .
O2W Lu1 O1 75.73(15) . .
O1W Lu1 O1 142.83(14) . .
O2 Lu1 O4W 70.50(16) . .
O2W Lu1 O4W 142.48(16) . .
O1W Lu1 O4W 83.19(19) . .
O1 Lu1 O4W 118.72(17) . .
O2 Lu1 O3W 75.94(16) . .
O2W Lu1 O3W 75.00(17) . .
O1W Lu1 O3W 70.47(15) . .
O1 Lu1 O3W 74.39(15) . .
O4W Lu1 O3W 140.36(18) . .
O2 Lu1 O7 138.18(15) . 6_566
O2W Lu1 O7 72.90(15) . 6_566
O1W Lu1 O7 72.46(14) . 6_566
O1 Lu1 O7 138.86(14) . 6_566
O4W Lu1 O7 75.61(15) . 6_566
O3W Lu1 O7 120.86(15) . 6_566
O2 Lu1 O5W 112.47(16) . .
O2W Lu1 O5W 81.67(18) . .
O1W Lu1 O5W 146.15(15) . .
O1 Lu1 O5W 70.91(15) . .
O4W Lu1 O5W 72.59(19) . .
O3W Lu1 O5W 141.92(17) . .
O7 Lu1 O5W 78.74(15) 6_566 .
C20 O7 Lu1 148.8(4) . 6_565
N13 C19 N14 114.3(5) . .
N13 C19 C18 103.7(4) . .
N14 C19 C18 103.0(4) . .
N13 C19 H19 111.7 . .
N14 C19 H19 111.7 . .
C18 C19 H19 111.7 . .
O7 C20 N12 125.1(5) . .
O7 C20 N14 126.8(5) . .
N12 C20 N14 108.1(4) . .
N14 C21 N13 113.3(4) 2 .
N14 C21 H21A 108.9 2 .
N13 C21 H21A 108.9 . .
N14 C21 H21B 108.9 2 .
N13 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C17 N13 C19 112.1(4) . .
C17 N13 C21 123.1(5) . .
C19 N13 C21 123.5(5) . .
C20 N14 C21 123.5(5) . 2
C20 N14 C19 112.7(4) . .
C21 N14 C19 123.7(5) 2 .
O1 C1 N3 126.3(5) . 2
O1 C1 N1 125.2(5) . .
N3 C1 N1 108.4(4) 2 .
N1 C2 N3 115.5(4) . .
N1 C2 C2 103.5(5) . 2
N3 C2 C2 102.2(5) . 2
N1 C2 H2 111.6 . .
N3 C2 H2 111.6 . .
C2 C2 H2 111.6 2 .
N1 C3 N2 114.5(5) . .
N1 C3 H3A 108.6 . .
N2 C3 H3A 108.6 . .
N1 C3 H3B 108.6 . .
N2 C3 H3B 108.6 . .
H3A C3 H3B 107.6 . .
N4 C4 N3 114.0(4) . .
N4 C4 H4A 108.7 . .
N3 C4 H4A 108.7 . .
N4 C4 H4B 108.7 . .
N3 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
O2 C5 N5 125.3(5) . .
O2 C5 N2 124.8(5) . .
N5 C5 N2 109.8(5) . .
N2 C6 N4 113.9(5) . .
N2 C6 C7 103.0(4) . .
N4 C6 C7 102.3(4) . .
N2 C6 H6 112.3 . .
N4 C6 H6 112.3 . .
C7 C6 H6 112.3 . .
N7 C7 N5 113.5(4) . .
N7 C7 C6 104.4(4) . .
N5 C7 C6 102.9(4) . .
N7 C7 H7 111.8 . .
N5 C7 H7 111.8 . .
C6 C7 H7 111.8 . .
O5 C8 N4 126.8(6) . .
O5 C8 N7 124.7(5) . .
N4 C8 N7 108.5(5) . .
N6 C9 N5 114.1(5) . .
N6 C9 H9A 108.7 . .
N5 C9 H9A 108.7 . .
N6 C9 H9B 108.7 . .
N5 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
N7 C10 N8 113.4(4) . .
N7 C10 H10A 108.9 . .
N8 C10 H10A 108.9 . .
N7 C10 H10B 108.9 . .
N8 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
O3 C11 N9 126.2(5) . .
O3 C11 N6 125.2(5) . .
N9 C11 N6 108.6(5) . .
N6 C12 N8 113.6(5) . .
N6 C12 C13 103.3(4) . .
N8 C12 C13 103.4(4) . .
N6 C12 H12 112.0 . .
N8 C12 H12 112.0 . .
C13 C12 H12 112.0 . .
N11 C13 N9 113.7(5) . .
N11 C13 C12 103.0(4) . .
N9 C13 C12 103.0(4) . .
N11 C13 H13 112.2 . .
N9 C13 H13 112.2 . .
C12 C13 H13 112.2 . .
O6 C14 N11 125.7(6) . .
O6 C14 N8 125.2(6) . .
N11 C14 N8 109.1(5) . .
N9 C15 N10 113.4(5) . .
N9 C15 H15A 108.9 . .
N10 C15 H15A 108.9 . .
N9 C15 H15B 108.9 . .
N10 C15 H15B 108.9 . .
H15A C15 H15B 107.7 . .
N11 C16 N12 114.1(4) . .
N11 C16 H16A 108.7 . .
N12 C16 H16A 108.7 . .
N11 C16 H16B 108.7 . .
N12 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
O4 C17 N13 125.8(5) . .
O4 C17 N10 124.9(5) . .
N13 C17 N10 109.3(5) . .
N10 C18 N12 115.0(4) . .
N10 C18 C19 102.6(4) . .
N12 C18 C19 102.1(4) . .
N10 C18 H18 112.1 . .
N12 C18 H18 112.1 . .
C19 C18 H18 112.1 . .
C1 N1 C2 111.8(4) . .
C1 N1 C3 122.4(5) . .
C2 N1 C3 125.2(4) . .
C5 N2 C3 123.1(5) . .
C5 N2 C6 112.5(4) . .
C3 N2 C6 124.1(4) . .
C1 N3 C4 121.6(4) 2 .
C1 N3 C2 112.0(4) 2 .
C4 N3 C2 124.8(4) . .
C8 N4 C4 123.3(5) . .
C8 N4 C6 112.9(5) . .
C4 N4 C6 121.8(5) . .
C5 N5 C9 122.7(4) . .
C5 N5 C7 111.6(4) . .
C9 N5 C7 122.4(4) . .
C11 N6 C9 123.5(5) . .
C11 N6 C12 112.1(4) . .
C9 N6 C12 122.4(4) . .
C8 N7 C10 122.0(5) . .
C8 N7 C7 111.6(4) . .
C10 N7 C7 123.0(5) . .
C14 N8 C12 111.4(5) . .
C14 N8 C10 121.3(5) . .
C12 N8 C10 121.5(5) . .
C11 N9 C15 122.5(5) . .
C11 N9 C13 111.9(4) . .
C15 N9 C13 121.5(5) . .
C17 N10 C18 112.2(4) . .
C17 N10 C15 121.5(4) . .
C18 N10 C15 123.1(5) . .
C14 N11 C16 123.8(5) . .
C14 N11 C13 112.1(5) . .
C16 N11 C13 123.5(5) . .
C20 N12 C16 125.4(5) . .
C20 N12 C18 113.7(4) . .
C16 N12 C18 120.1(5) . .
C1 O1 Lu1 160.1(4) . .
C5 O2 Lu1 153.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Zn1' 2.063(4) .
Cl1 Zn1 2.303(3) .
Cl2 Zn1 2.242(2) .
Cl2 Zn1' 2.343(3) .
Cl3 Zn1 2.182(4) .
Cl3 Zn1' 2.200(5) .
Cl4 Zn1 2.331(7) .
O1W Lu1 2.277(4) .
O2W Lu1 2.262(4) .
O3W Lu1 2.350(4) .
O4W Lu1 2.313(5) .
O5W Lu1 2.355(4) .
Lu1 O2 2.258(4) .
Lu1 O1 2.310(4) .
Lu1 O7 2.352(4) 6_566
O7 C20 1.233(7) .
O7 Lu1 2.352(4) 6_565
O4 C17 1.238(7) .
C19 N13 1.447(7) .
C19 N14 1.449(7) .
C19 C18 1.559(8) .
C19 H19 0.9900 .
C20 N12 1.345(7) .
C20 N14 1.366(7) .
C21 N14 1.441(7) 2
C21 N13 1.458(7) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
N13 C17 1.356(8) .
N14 C21 1.441(7) 2
C1 O1 1.233(6) .
C1 N3 1.358(7) 2
C1 N1 1.379(7) .
C2 N1 1.425(7) .
C2 N3 1.461(7) .
C2 C2 1.552(11) 2
C2 H2 0.9900 .
C3 N1 1.431(7) .
C3 N2 1.439(7) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C4 N4 1.447(7) .
C4 N3 1.455(7) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C5 O2 1.243(7) .
C5 N5 1.346(7) .
C5 N2 1.353(7) .
C6 N2 1.446(7) .
C6 N4 1.458(7) .
C6 C7 1.553(7) .
C6 H6 0.9900 .
C7 N7 1.437(7) .
C7 N5 1.470(7) .
C7 H7 0.9900 .
C8 O5 1.220(7) .
C8 N4 1.353(8) .
C8 N7 1.387(7) .
C9 N6 1.436(7) .
C9 N5 1.439(7) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C10 N7 1.414(7) .
C10 N8 1.463(7) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C11 O3 1.219(7) .
C11 N9 1.342(7) .
C11 N6 1.381(7) .
C12 N6 1.443(7) .
C12 N8 1.462(7) .
C12 C13 1.536(8) .
C12 H12 0.9900 .
C13 N11 1.461(7) .
C13 N9 1.467(7) .
C13 H13 0.9900 .
C14 O6 1.240(7) .
C14 N11 1.358(8) .
C14 N8 1.362(7) .
C15 N9 1.438(7) .
C15 N10 1.453(7) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C16 N11 1.441(7) .
C16 N12 1.457(7) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C17 N10 1.368(7) .
C18 N10 1.451(7) .
C18 N12 1.458(7) .
C18 H18 0.9900 .
N3 C1 1.358(7) 2
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 -0.003 -0.007 0.000 1048 434 ' '
2 0.003 -0.005 0.500 1048 433 ' '
3 0.500 0.000 0.274 457 139 ' '
4 0.000 0.500 0.259 457 139 ' '
