#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:31:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180438 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210774.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_7210774
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 H55 Cl5 N14 O24 Sm Zn'
_chemical_formula_weight         1280.76
_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                 105.513(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.2615(14)
_cell_length_b                   18.7064(11)
_cell_length_c                   20.1780(11)
_cell_measurement_temperature    223(2)
_cell_volume                     9551.5(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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42961
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_T_max  0.6677
_exptl_absorpt_correction_T_min  0.6123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         2.117
_refine_diff_density_min         -2.001
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         9250
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0527
_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)+(0.0953P)²+53.1290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                7603
_reflns_number_total             9250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40147b.txt
_cod_data_source_block           p7
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7210774
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
Cl6 Cl 0.27524(9) -0.22711(13) 0.35703(13) 0.0863(7) Uani 1 1 d . . .
Zn1 Zn 0.36025(4) 0.04254(6) 0.32058(6) 0.0580(4) Uani 0.6666(18) 1 d PD A 1
Zn1' Zn 0.36481(10) 0.04729(12) 0.26701(16) 0.0626(8) Uani 0.3334(18) 1 d P A 2
Cl1 Cl 0.32679(6) 0.15231(8) 0.29700(8) 0.0500(4) Uani 1 1 d . . .
Cl2 Cl 0.31245(7) -0.03376(9) 0.24005(11) 0.0825(6) Uani 1 1 d D . .
Cl3 Cl 0.44732(7) 0.04342(17) 0.3295(2) 0.1648(14) Uani 1 1 d DU . .
Cl4 Cl 0.3462(2) 0.0112(3) 0.42260(16) 0.168(2) Uani 0.6666(18) 1 d PDU . .
Cl4' Cl 0.4008(3) 0.0541(3) 0.1725(5) 0.111(2) Uani 0.3334(18) 1 d P . .
O1W O -0.01909(15) 0.2035(2) 0.49480(18) 0.0456(10) Uani 1 1 d . . .
O2W O 0.03406(16) 0.1335(2) 0.40200(19) 0.0428(10) Uani 1 1 d . . .
O3W O 0.11239(16) 0.1011(2) 0.52193(18) 0.0425(9) Uani 1 1 d . . .
O4W O 0.15510(16) 0.2592(3) 0.5662(2) 0.0530(11) Uani 1 1 d . . .
O5W O 0.05612(19) 0.3346(2) 0.5389(2) 0.0546(12) Uani 1 1 d . . .
Sm1 Sm 0.071198(9) 0.215647(13) 0.495559(11) 0.02493(7) Uani 1 1 d . . .
C1 C 0.14449(18) 0.2261(2) 0.3734(2) 0.0247(10) Uani 1 1 d . . .
C2 C 0.18299(18) 0.2070(2) 0.2836(2) 0.0246(10) Uani 1 1 d . . .
H2 H 0.2213 0.2130 0.2889 0.030 Uiso 1 1 calc R . .
C3 C 0.15338(18) 0.2793(2) 0.2731(2) 0.0239(10) Uani 1 1 d . . .
H3 H 0.1771 0.3196 0.2702 0.029 Uiso 1 1 calc R . .
C4 C 0.11893(19) 0.2051(3) 0.1787(2) 0.0274(11) Uani 1 1 d . . .
C5 C 0.10879(18) 0.3474(2) 0.3511(2) 0.0259(10) Uani 1 1 d . . .
H5A H 0.1261 0.3894 0.3379 0.031 Uiso 1 1 calc R . .
H5B H 0.1148 0.3486 0.4011 0.031 Uiso 1 1 calc R . .
C6 C -0.08082(18) 0.3259(3) 0.3273(2) 0.0280(11) Uani 1 1 d . . .
H6A H -0.0710 0.3154 0.3767 0.034 Uiso 1 1 calc R . .
H6B H -0.1019 0.3698 0.3201 0.034 Uiso 1 1 calc R . .
C7 C 0.01517(18) 0.3225(2) 0.3458(2) 0.0246(10) Uani 1 1 d . . .
C8 C -0.02975(18) 0.3827(2) 0.2476(2) 0.0267(10) Uani 1 1 d . . .
H8 H -0.0431 0.4316 0.2513 0.032 Uiso 1 1 calc R . .
C9 C 0.1833(2) 0.1077(3) 0.1991(2) 0.0306(11) Uani 1 1 d . . .
H9A H 0.2209 0.1185 0.2071 0.037 Uiso 1 1 calc R . .
H9B H 0.1682 0.1018 0.1495 0.037 Uiso 1 1 calc R . .
C10 C 0.20261(19) 0.1218(2) 0.3855(2) 0.0283(11) Uani 1 1 d . . .
H10A H 0.2401 0.1299 0.3890 0.034 Uiso 1 1 calc R . .
H10B H 0.1982 0.1226 0.4322 0.034 Uiso 1 1 calc R . .
C11 C 0.1593(2) -0.0186(3) 0.1951(3) 0.0346(12) Uani 1 1 d . . .
C12 C 0.20841(18) 0.0247(3) 0.3019(2) 0.0258(10) Uani 1 1 d . . .
H12 H 0.2461 0.0374 0.3088 0.031 Uiso 1 1 calc R . .
C13 C 0.20094(18) -0.0575(3) 0.3066(2) 0.0269(10) Uani 1 1 d . . .
H13 H 0.2352 -0.0828 0.3222 0.032 Uiso 1 1 calc R . .
C14 C 0.16675(19) 0.0004(3) 0.3875(2) 0.0288(11) Uani 1 1 d . . .
C15 C 0.16843(18) -0.1498(2) 0.2118(2) 0.0273(10) Uani 1 1 d . . .
H15A H 0.1654 -0.1491 0.1624 0.033 Uiso 1 1 calc R . .
H15B H 0.2007 -0.1760 0.2345 0.033 Uiso 1 1 calc R . .
C16 C 0.16083(19) -0.1305(3) 0.3857(2) 0.0285(11) Uani 1 1 d . . .
H16A H 0.1530 -0.1218 0.4299 0.034 Uiso 1 1 calc R . .
H16B H 0.1932 -0.1592 0.3947 0.034 Uiso 1 1 calc R . .
C17 C 0.07933(18) -0.2056(2) 0.1735(2) 0.0249(10) Uani 1 1 d . . .
C18 C 0.12507(18) -0.2203(2) 0.2897(2) 0.0237(10) Uani 1 1 d . . .
H18 H 0.1571 -0.2500 0.3068 0.028 Uiso 1 1 calc R . .
C19 C 0.07387(18) -0.2658(2) 0.2734(2) 0.0249(10) Uani 1 1 d . . .
H19 H 0.0816 -0.3176 0.2795 0.030 Uiso 1 1 calc R . .
C20 C 0.07307(19) -0.1844(3) 0.3604(2) 0.0278(10) Uani 1 1 d . . .
C21 C -0.00200(18) -0.2756(2) 0.1638(2) 0.0261(10) Uani 1 1 d . . .
H21A H -0.0051 -0.2715 0.1144 0.031 Uiso 1 1 calc R . .
H21B H -0.0037 -0.3265 0.1745 0.031 Uiso 1 1 calc R . .
N1 N 0.17201(15) 0.1796(2) 0.34621(18) 0.0257(9) Uani 1 1 d . . .
N2 N 0.13316(16) 0.2846(2) 0.3332(2) 0.0286(9) Uani 1 1 d . . .
N3 N 0.15769(15) 0.1670(2) 0.22251(19) 0.0277(9) Uani 1 1 d . . .
N4 N 0.11280(15) 0.2683(2) 0.20850(19) 0.0265(9) Uani 1 1 d . . .
N5 N 0.05279(15) 0.3523(2) 0.31931(19) 0.0260(8) Uani 1 1 d . . .
N6 N -0.03299(14) 0.3382(2) 0.30571(19) 0.0254(8) Uani 1 1 d . . .
N7 N 0.17764(16) 0.0415(2) 0.2334(2) 0.0294(9) Uani 1 1 d . . .
N8 N 0.17294(16) -0.0768(2) 0.23738(19) 0.0285(9) Uani 1 1 d . . .
N9 N 0.18794(16) 0.0526(2) 0.35620(19) 0.0277(9) Uani 1 1 d . . .
N10 N 0.17004(16) -0.0628(2) 0.35652(19) 0.0289(9) Uani 1 1 d . . .
N11 N 0.12329(15) -0.1871(2) 0.22355(19) 0.0260(9) Uani 1 1 d . . .
N12 N 0.04880(14) -0.2478(2) 0.20162(18) 0.0250(9) Uani 1 1 d . . .
N13 N 0.11758(15) -0.1711(2) 0.34167(19) 0.0272(9) Uani 1 1 d . . .
N14 N 0.04625(15) -0.2394(2) 0.32133(19) 0.0247(8) Uani 1 1 d . . .
O1 O 0.13273(14) 0.21753(18) 0.42863(17) 0.0330(8) Uani 1 1 d . . .
O2 O 0.02490(13) 0.28877(17) 0.40124(17) 0.0295(8) Uani 1 1 d . . .
O3 O 0.09397(15) 0.1847(2) 0.12179(18) 0.0384(9) Uani 1 1 d . . .
O4 O 0.13551(19) -0.0200(2) 0.13417(19) 0.0499(11) Uani 1 1 d . . .
O5 O 0.06986(13) -0.18680(19) 0.11259(15) 0.0295(8) Uani 1 1 d . . .
O6 O 0.05853(14) -0.1530(2) 0.40611(17) 0.0364(8) Uani 1 1 d . . .
O7 O 0.14804(16) 0.0085(2) 0.43731(18) 0.0426(9) 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'
Sm Sm -0.1638 3.4418 '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'
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
Cl1 Zn1 Cl3 110.15(11) . .
Cl1 Zn1 Cl4 106.31(17) . .
Cl3 Zn1 Cl4 109.84(19) . .
Cl1 Zn1 Cl2 108.32(8) . .
Cl3 Zn1 Cl2 114.73(11) . .
Cl4 Zn1 Cl2 107.12(16) . .
Cl2 Zn1' Cl3 128.70(16) . .
Cl2 Zn1' Cl4' 102.4(2) . .
Cl3 Zn1' Cl4' 85.4(3) . .
Cl2 Zn1' Cl1 112.96(13) . .
Cl3 Zn1' Cl1 107.50(14) . .
Cl4' Zn1' Cl1 117.0(2) . .
Zn1 Cl1 Zn1' 28.16(8) . .
Zn1' Cl2 Zn1 29.58(9) . .
Zn1' Cl3 Zn1 29.24(8) . .
O1 Sm1 O1W 146.03(12) . .
O1 Sm1 O2 79.46(12) . .
O1W Sm1 O2 75.87(13) . .
O1 Sm1 O3W 78.66(12) . .
O1W Sm1 O3W 107.84(15) . .
O2 Sm1 O3W 142.26(12) . .
O1 Sm1 O4W 71.25(13) . .
O1W Sm1 O4W 141.65(14) . .
O2 Sm1 O4W 117.65(14) . .
O3W Sm1 O4W 83.36(15) . .
O1 Sm1 O2W 76.07(13) . .
O1W Sm1 O2W 75.04(14) . .
O2 Sm1 O2W 74.35(12) . .
O3W Sm1 O2W 70.76(13) . .
O4W Sm1 O2W 141.58(15) . .
O1 Sm1 O5 138.30(11) . 6_556
O1W Sm1 O5 73.25(12) . 6_556
O2 Sm1 O5 139.68(12) . 6_556
O3W Sm1 O5 73.06(12) . 6_556
O4W Sm1 O5 75.54(13) . 6_556
O2W Sm1 O5 120.52(12) . 6_556
O1 Sm1 O5W 112.87(14) . .
O1W Sm1 O5W 80.43(16) . .
O2 Sm1 O5W 70.75(13) . .
O3W Sm1 O5W 146.69(13) . .
O4W Sm1 O5W 72.20(16) . .
O2W Sm1 O5W 141.19(14) . .
O5 Sm1 O5W 79.05(13) 6_556 .
O1 C1 N1 125.1(4) . .
O1 C1 N2 125.1(4) . .
N1 C1 N2 109.7(4) . .
N3 C2 N1 113.9(4) . .
N3 C2 C3 103.7(4) . .
N1 C2 C3 102.5(4) . .
N3 C2 H2 112.0 . .
N1 C2 H2 112.0 . .
C3 C2 H2 112.0 . .
N2 C3 N4 114.4(4) . .
N2 C3 C2 103.3(3) . .
N4 C3 C2 102.6(3) . .
N2 C3 H3 112.0 . .
N4 C3 H3 112.0 . .
C2 C3 H3 112.0 . .
O3 C4 N4 126.3(4) . .
O3 C4 N3 124.6(5) . .
N4 C4 N3 109.0(4) . .
N2 C5 N5 114.4(4) . .
N2 C5 H5A 108.7 . .
N5 C5 H5A 108.7 . .
N2 C5 H5B 108.7 . .
N5 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
N4 C6 N6 113.8(4) 2 .
N4 C6 H6A 108.8 2 .
N6 C6 H6A 108.8 . .
N4 C6 H6B 108.8 2 .
N6 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
O2 C7 N6 125.9(4) . .
O2 C7 N5 124.2(4) . .
N6 C7 N5 109.9(4) . .
N5 C8 N6 115.3(4) 2 .
N5 C8 C8 103.0(4) 2 2
N6 C8 C8 103.0(4) . 2
N5 C8 H8 111.6 2 .
N6 C8 H8 111.6 . .
C8 C8 H8 111.6 2 .
N3 C9 N7 112.8(4) . .
N3 C9 H9A 109.0 . .
N7 C9 H9A 109.0 . .
N3 C9 H9B 109.0 . .
N7 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
N9 C10 N1 113.5(4) . .
N9 C10 H10A 108.9 . .
N1 C10 H10A 108.9 . .
N9 C10 H10B 108.9 . .
N1 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
O4 C11 N8 126.0(5) . .
O4 C11 N7 126.1(5) . .
N8 C11 N7 107.9(4) . .
N7 C12 N9 115.1(4) . .
N7 C12 C13 103.2(4) . .
N9 C12 C13 103.5(4) . .
N7 C12 H12 111.5 . .
N9 C12 H12 111.5 . .
C13 C12 H12 111.5 . .
N8 C13 N10 114.8(4) . .
N8 C13 C12 103.2(4) . .
N10 C13 C12 102.3(4) . .
N8 C13 H13 111.9 . .
N10 C13 H13 111.9 . .
C12 C13 H13 111.9 . .
O7 C14 N10 124.8(5) . .
O7 C14 N9 125.9(5) . .
N10 C14 N9 109.3(4) . .
N11 C15 N8 112.8(4) . .
N11 C15 H15A 109.0 . .
N8 C15 H15A 109.0 . .
N11 C15 H15B 109.0 . .
N8 C15 H15B 109.0 . .
H15A C15 H15B 107.8 . .
N10 C16 N13 113.4(4) . .
N10 C16 H16A 108.9 . .
N13 C16 H16A 108.9 . .
N10 C16 H16B 108.9 . .
N13 C16 H16B 108.9 . .
H16A C16 H16B 107.7 . .
O5 C17 N12 126.7(4) . .
O5 C17 N11 124.8(4) . .
N12 C17 N11 108.5(4) . .
N13 C18 N11 114.6(4) . .
N13 C18 C19 103.0(4) . .
N11 C18 C19 103.0(3) . .
N13 C18 H18 111.9 . .
N11 C18 H18 111.9 . .
C19 C18 H18 111.9 . .
N14 C19 N12 114.3(4) . .
N14 C19 C18 103.4(4) . .
N12 C19 C18 102.6(3) . .
N14 C19 H19 111.9 . .
N12 C19 H19 111.9 . .
C18 C19 H19 111.9 . .
O6 C20 N13 126.0(4) . .
O6 C20 N14 124.9(4) . .
N13 C20 N14 109.1(4) . .
N14 C21 N12 113.7(4) 2 .
N14 C21 H21A 108.8 2 .
N12 C21 H21A 108.8 . .
N14 C21 H21B 108.8 2 .
N12 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C1 N1 C10 122.7(4) . .
C1 N1 C2 112.3(4) . .
C10 N1 C2 121.7(4) . .
C1 N2 C5 123.9(4) . .
C1 N2 C3 112.0(4) . .
C5 N2 C3 123.8(4) . .
C4 N3 C9 121.7(4) . .
C4 N3 C2 112.2(4) . .
C9 N3 C2 122.0(4) . .
C4 N4 C6 123.6(4) . 2
C4 N4 C3 112.0(4) . .
C6 N4 C3 122.1(4) 2 .
C7 N5 C8 111.3(4) . 2
C7 N5 C5 124.1(4) . .
C8 N5 C5 124.4(4) 2 .
C7 N6 C6 122.4(4) . .
C7 N6 C8 111.2(4) . .
C6 N6 C8 124.9(4) . .
C11 N7 C12 112.5(4) . .
C11 N7 C9 119.9(4) . .
C12 N7 C9 123.0(4) . .
C11 N8 C13 112.6(4) . .
C11 N8 C15 122.9(4) . .
C13 N8 C15 123.5(4) . .
C14 N9 C10 123.8(4) . .
C14 N9 C12 111.9(4) . .
C10 N9 C12 121.9(4) . .
C14 N10 C16 122.7(4) . .
C14 N10 C13 112.1(4) . .
C16 N10 C13 121.8(4) . .
C17 N11 C15 124.8(4) . .
C17 N11 C18 112.6(4) . .
C15 N11 C18 121.7(4) . .
C17 N12 C21 123.7(4) . .
C17 N12 C19 112.9(4) . .
C21 N12 C19 123.2(4) . .
C20 N13 C18 112.6(4) . .
C20 N13 C16 121.3(4) . .
C18 N13 C16 122.6(4) . .
C20 N14 C19 111.7(4) . .
C20 N14 C21 123.4(4) . 2
C19 N14 C21 123.8(4) . 2
C1 O1 Sm1 152.1(3) . .
C7 O2 Sm1 159.8(3) . .
C17 O5 Sm1 148.2(3) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Cl1 2.2343(18) .
Zn1 Cl3 2.2450(17) .
Zn1 Cl4 2.264(2) .
Zn1 Cl2 2.2720(16) .
Zn1' Cl2 2.021(3) .
Zn1' Cl3 2.198(4) .
Zn1' Cl4' 2.347(8) .
Zn1' Cl1 2.355(3) .
O1W Sm1 2.378(4) .
O2W Sm1 2.427(4) .
O3W Sm1 2.395(4) .
O4W Sm1 2.423(4) .
O5W Sm1 2.461(4) .
Sm1 O1 2.367(4) .
Sm1 O2 2.395(3) .
Sm1 O5 2.432(3) 6_556
C1 O1 1.243(6) .
C1 N1 1.339(6) .
C1 N2 1.349(6) .
C2 N3 1.442(6) .
C2 N1 1.462(6) .
C2 C3 1.547(6) .
C2 H2 0.9900 .
C3 N2 1.451(6) .
C3 N4 1.461(6) .
C3 H3 0.9900 .
C4 O3 1.221(6) .
C4 N4 1.355(6) .
C4 N3 1.358(6) .
C5 N2 1.428(6) .
C5 N5 1.441(6) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.436(6) 2
C6 N6 1.454(6) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.249(5) .
C7 N6 1.339(6) .
C7 N5 1.362(6) .
C8 N5 1.440(6) 2
C8 N6 1.460(6) .
C8 C8 1.539(9) 2
C8 H8 0.9900 .
C9 N3 1.440(6) .
C9 N7 1.445(6) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C10 N9 1.432(6) .
C10 N1 1.450(6) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C11 O4 1.222(6) .
C11 N8 1.371(6) .
C11 N7 1.376(6) .
C12 N7 1.438(6) .
C12 N9 1.442(6) .
C12 C13 1.556(7) .
C12 H12 0.9900 .
C13 N8 1.440(6) .
C13 N10 1.456(6) .
C13 H13 0.9900 .
C14 O7 1.241(6) .
C14 N10 1.351(6) .
C14 N9 1.361(6) .
C15 N11 1.448(6) .
C15 N8 1.452(6) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C16 N10 1.444(6) .
C16 N13 1.455(6) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C17 O5 1.239(5) .
C17 N12 1.353(6) .
C17 N11 1.359(6) .
C18 N13 1.446(6) .
C18 N11 1.461(6) .
C18 C19 1.551(6) .
C18 H18 0.9900 .
C19 N14 1.443(6) .
C19 N12 1.461(6) .
C19 H19 0.9900 .
C20 O6 1.236(6) .
C20 N13 1.345(6) .
C20 N14 1.372(6) .
C21 N14 1.444(6) 2
C21 N12 1.446(6) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
N4 C6 1.436(6) 2
N5 C8 1.440(6) 2
N14 C21 1.444(6) 2
O5 Sm1 2.432(3) 6
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 0.005 479 130 ' '
2 0.326 0.119 0.000 995 346 ' '
3 0.305 -0.145 0.500 995 346 ' '
4 0.500 0.500 0.779 478 130 ' '
