#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:31:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180438 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210773.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_7210773
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_moiety
'C42 H66 N28 O26 Nd2, 2(Zn Cl4), 2Cl, 25(H2 O)'
_chemical_formula_sum            'C42 H116 Cl10 N28 Nd2 O51 Zn2'
_chemical_formula_weight         2603.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.271(2)
_cell_angle_beta                 112.638(3)
_cell_angle_gamma                109.941(2)
_cell_formula_units_Z            2
_cell_length_a                   16.9105(10)
_cell_length_b                   17.3140(10)
_cell_length_c                   20.3622(18)
_cell_measurement_temperature    223(2)
_cell_volume                     4905.6(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-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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51329
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  0.7258
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            coloress
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2644
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         2.006
_refine_diff_density_min         -2.759
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         17247
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0654
_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)+(0.1421P)²+2.9738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2078
_reflns_number_gt                14030
_reflns_number_total             17247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40147b.txt
_cod_data_source_block           p6
_cod_database_code               7210773
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cl9 Cl 1.0000 0.5000 0.5000 0.164(3) Uani 1 2 d S
Cl10 Cl 1.3207(4) -0.1979(3) 0.3914(3) 0.0654(12) Uani 0.50 1 d P
Cl11 Cl 0.5135(4) -0.0419(4) 0.0216(4) 0.126(2) Uani 0.50 1 d PU
Cl12 Cl 1.3371(5) 0.1857(6) 0.2321(6) 0.174(5) Uani 0.50 1 d P
O1W O 0.8531(4) 0.1282(3) 0.0203(3) 0.0482(13) Uani 1 1 d .
O2W O 0.8907(3) -0.0827(3) 0.1295(3) 0.0455(12) Uani 1 1 d .
O3W O 0.7333(4) -0.0612(3) 0.1349(3) 0.0501(13) Uani 1 1 d .
O4W O 1.0300(4) 0.1157(4) 0.1653(3) 0.0559(15) Uani 1 1 d .
O5W O 0.9163(4) -0.0044(4) 0.0227(3) 0.0601(15) Uani 1 1 d .
O6W O 0.7213(4) 0.0823(4) 0.0895(4) 0.0633(17) Uani 1 1 d .
O7W O 1.7582(3) 0.3228(3) 0.5221(3) 0.0414(11) Uani 1 1 d .
O8W O 1.5991(4) 0.3299(3) 0.5381(3) 0.0488(13) Uani 1 1 d .
O9W O 1.4698(4) 0.3240(4) 0.3736(3) 0.0539(14) Uani 1 1 d .
O10W O 1.6547(4) 0.5009(3) 0.3948(3) 0.0500(13) Uani 1 1 d .
O11W O 1.7779(4) 0.4036(4) 0.4152(3) 0.0541(14) Uani 1 1 d .
O12W O 1.5818(4) 0.4714(4) 0.4964(4) 0.0657(16) Uani 1 1 d .
Nd1 Nd 0.85546(2) 0.04257(2) 0.108386(18) 0.02911(13) Uani 1 1 d .
Nd2 Nd 1.64270(2) 0.375726(19) 0.443233(17) 0.02654(13) Uani 1 1 d .
C1 C 0.9668(4) 0.0957(4) 0.3122(3) 0.0257(12) Uani 1 1 d .
C2 C 1.0701(4) 0.1338(3) 0.4376(3) 0.0253(12) Uani 1 1 d .
H2 H 1.0563 0.1012 0.4710 0.030 Uiso 1 1 calc R
C3 C 1.0227(4) 0.1964(3) 0.4271(3) 0.0250(12) Uani 1 1 d .
H3 H 0.9875 0.1946 0.4565 0.030 Uiso 1 1 calc R
C4 C 1.1864(4) 0.2751(4) 0.4794(3) 0.0276(13) Uani 1 1 d .
C5 C 0.8977(4) 0.2010(4) 0.3097(3) 0.0287(13) Uani 1 1 d .
H5A H 0.8436 0.1563 0.2637 0.034 Uiso 1 1 calc R
H5B H 0.8727 0.2193 0.3421 0.034 Uiso 1 1 calc R
C6 C 1.0954(4) 0.3619(4) 0.4645(3) 0.0278(13) Uani 1 1 d .
H6A H 1.0434 0.3554 0.4768 0.033 Uiso 1 1 calc R
H6B H 1.1545 0.4061 0.5073 0.033 Uiso 1 1 calc R
C7 C 0.9427(4) 0.2670(4) 0.2232(3) 0.0248(12) Uani 1 1 d .
C8 C 0.9860(4) 0.3618(4) 0.3368(3) 0.0250(12) Uani 1 1 d .
H8 H 0.9420 0.3744 0.3527 0.030 Uiso 1 1 calc R
C9 C 1.0066(4) 0.4137(4) 0.2844(3) 0.0268(12) Uani 1 1 d .
H9 H 0.9686 0.4470 0.2721 0.032 Uiso 1 1 calc R
C10 C 1.1463(4) 0.4577(3) 0.3953(3) 0.0246(13) Uani 1 1 d .
C11 C 0.9655(4) 0.3610(4) 0.1473(3) 0.0325(14) Uani 1 1 d .
H11A H 0.9193 0.3064 0.1067 0.039 Uiso 1 1 calc R
H11B H 0.9381 0.4027 0.1417 0.039 Uiso 1 1 calc R
C12 C 1.1571(5) 0.5404(4) 0.3080(4) 0.0315(14) Uani 1 1 d .
H12A H 1.2155 0.5819 0.3529 0.038 Uiso 1 1 calc R
H12B H 1.1168 0.5701 0.2903 0.038 Uiso 1 1 calc R
C13 C 1.0650(4) 0.3495(4) 0.0870(3) 0.0311(13) Uani 1 1 d .
C14 C 1.1165(4) 0.4849(4) 0.1696(3) 0.0266(12) Uani 1 1 d .
H14 H 1.0825 0.5215 0.1567 0.032 Uiso 1 1 calc R
C15 C 1.1820(4) 0.4915(4) 0.1335(3) 0.0312(13) Uani 1 1 d .
H15 H 1.1829 0.5342 0.1059 0.037 Uiso 1 1 calc R
C16 C 1.2724(5) 0.5336(4) 0.2639(3) 0.0307(14) Uani 1 1 d .
C17 C 1.1636(5) 0.3837(4) 0.0240(4) 0.0338(14) Uani 1 1 d .
H17A H 1.1713 0.4307 0.0019 0.041 Uiso 1 1 calc R
H17B H 1.1102 0.3309 -0.0153 0.041 Uiso 1 1 calc R
C18 C 1.3626(5) 0.5505(4) 0.1912(4) 0.0321(14) Uani 1 1 d .
H18A H 1.3589 0.5880 0.1594 0.038 Uiso 1 1 calc R
H18B H 1.4154 0.5860 0.2413 0.038 Uiso 1 1 calc R
C19 C 1.2492(5) 0.2940(4) 0.0222(3) 0.0323(14) Uani 1 1 d .
C20 C 1.3446(4) 0.4415(4) 0.0822(3) 0.0285(13) Uani 1 1 d .
H20 H 1.3476 0.4835 0.0540 0.034 Uiso 1 1 calc R
C21 C 1.4074(4) 0.3953(3) 0.0794(3) 0.0278(13) Uani 1 1 d .
H21 H 1.4430 0.4177 0.0522 0.033 Uiso 1 1 calc R
C22 C 1.4567(4) 0.4679(4) 0.2046(3) 0.0299(13) Uani 1 1 d .
C23 C 1.3619(5) 0.2421(4) 0.0084(3) 0.0325(14) Uani 1 1 d .
H23A H 1.4063 0.2702 -0.0101 0.039 Uiso 1 1 calc R
H23B H 1.3037 0.1975 -0.0349 0.039 Uiso 1 1 calc R
C24 C 1.5514(4) 0.3959(4) 0.1827(4) 0.0297(13) Uani 1 1 d .
H24A H 1.5963 0.4335 0.2345 0.036 Uiso 1 1 calc R
H24B H 1.5830 0.4105 0.1518 0.036 Uiso 1 1 calc R
C25 C 1.3587(4) 0.1162(4) 0.0557(3) 0.0267(13) Uani 1 1 d .
C26 C 1.5037(4) 0.2404(4) 0.1136(3) 0.0262(12) Uani 1 1 d .
H26 H 1.5445 0.2612 0.0898 0.031 Uiso 1 1 calc R
C27 C 1.5177(4) 0.1667(3) 0.1439(3) 0.0246(12) Uani 1 1 d .
H27 H 1.5609 0.1491 0.1306 0.029 Uiso 1 1 calc R
C28 C 1.5618(4) 0.2850(4) 0.2423(3) 0.0249(12) Uani 1 1 d .
C29 C 1.4010(5) 0.0134(4) 0.1187(3) 0.0304(14) Uani 1 1 d .
H29A H 1.3421 -0.0299 0.0751 0.036 Uiso 1 1 calc R
H29B H 1.4523 -0.0023 0.1211 0.036 Uiso 1 1 calc R
C30 C 1.5981(4) 0.1670(4) 0.2760(4) 0.0296(14) Uani 1 1 d .
H30A H 1.6522 0.2137 0.3206 0.036 Uiso 1 1 calc R
H30B H 1.6227 0.1321 0.2548 0.036 Uiso 1 1 calc R
C31 C 1.3043(4) -0.0253(3) 0.1834(3) 0.0262(13) Uani 1 1 d .
C32 C 1.4679(4) 0.0230(3) 0.2552(3) 0.0264(12) Uani 1 1 d .
H32 H 1.5013 -0.0125 0.2494 0.032 Uiso 1 1 calc R
C33 C 1.4175(4) -0.0040(4) 0.3045(3) 0.0268(12) Uani 1 1 d .
H33 H 1.4288 -0.0510 0.3231 0.032 Uiso 1 1 calc R
C34 C 1.5246(4) 0.1406(4) 0.3603(3) 0.0267(12) Uani 1 1 d .
C35 C 1.2416(4) -0.0827(4) 0.2660(3) 0.0293(13) Uani 1 1 d .
H35A H 1.1846 -0.1159 0.2175 0.035 Uiso 1 1 calc R
H35B H 1.2584 -0.1242 0.2896 0.035 Uiso 1 1 calc R
C36 C 1.4482(4) 0.0770(4) 0.4326(3) 0.0300(13) Uani 1 1 d .
H36A H 1.4520 0.0261 0.4467 0.036 Uiso 1 1 calc R
H36B H 1.5010 0.1286 0.4735 0.036 Uiso 1 1 calc R
C37 C 1.1306(4) -0.0335(4) 0.2882(3) 0.0309(14) Uani 1 1 d .
C38 C 1.2731(4) -0.0019(4) 0.3936(3) 0.0265(12) Uani 1 1 d .
H38 H 1.2854 -0.0479 0.4135 0.032 Uiso 1 1 calc R
C39 C 1.2076(4) 0.0254(3) 0.4185(3) 0.0258(12) Uani 1 1 d .
H39 H 1.1914 -0.0052 0.4523 0.031 Uiso 1 1 calc R
C40 C 1.3551(4) 0.1443(4) 0.4638(3) 0.0298(13) Uani 1 1 d .
C41 C 1.0363(4) -0.0041(4) 0.3462(4) 0.0298(13) Uani 1 1 d U
H41A H 1.0270 -0.0324 0.3827 0.036 Uiso 1 1 calc R
H41B H 0.9845 -0.0419 0.2963 0.036 Uiso 1 1 calc R
C42 C 1.2458(4) 0.1666(4) 0.5077(3) 0.0288(13) Uani 1 1 d .
H42A H 1.2276 0.1311 0.5374 0.035 Uiso 1 1 calc R
H42B H 1.3039 0.2190 0.5422 0.035 Uiso 1 1 calc R
N1 N 1.0305(4) 0.0772(3) 0.3619(3) 0.0290(11) Uani 1 1 d .
N2 N 0.9598(4) 0.1635(3) 0.3478(3) 0.0268(11) Uani 1 1 d .
N3 N 1.1712(4) 0.1906(3) 0.4693(3) 0.0294(11) Uani 1 1 d .
N4 N 1.1022(3) 0.2799(3) 0.4532(3) 0.0266(11) Uani 1 1 d .
N5 N 0.9436(4) 0.2737(3) 0.2905(3) 0.0300(11) Uani 1 1 d .
N6 N 0.9815(4) 0.3464(3) 0.2189(3) 0.0272(11) Uani 1 1 d .
N7 N 1.0788(4) 0.3911(3) 0.3996(3) 0.0268(11) Uani 1 1 d .
N8 N 1.1082(3) 0.4698(3) 0.3282(3) 0.0272(11) Uani 1 1 d .
N9 N 1.0518(4) 0.3934(3) 0.1398(3) 0.0283(11) Uani 1 1 d .
N10 N 1.1411(4) 0.4047(3) 0.0840(3) 0.0330(12) Uani 1 1 d .
N11 N 1.1816(4) 0.5137(3) 0.2500(3) 0.0315(12) Uani 1 1 d .
N12 N 1.2738(4) 0.5171(3) 0.1964(3) 0.0345(12) Uani 1 1 d .
N13 N 1.2499(4) 0.3705(3) 0.0485(3) 0.0314(12) Uani 1 1 d .
N14 N 1.3395(4) 0.3051(3) 0.0408(3) 0.0301(11) Uani 1 1 d .
N15 N 1.3822(4) 0.4836(3) 0.1609(3) 0.0316(11) Uani 1 1 d .
N16 N 1.4700(4) 0.4141(3) 0.1573(3) 0.0317(12) Uani 1 1 d .
N17 N 1.4038(3) 0.2005(3) 0.0598(3) 0.0266(11) Uani 1 1 d .
N18 N 1.4214(4) 0.0975(3) 0.1073(3) 0.0276(11) Uani 1 1 d .
N19 N 1.5298(4) 0.3069(3) 0.1801(3) 0.0264(11) Uani 1 1 d .
N20 N 1.5573(3) 0.2040(3) 0.2232(3) 0.0264(11) Uani 1 1 d .
N21 N 1.3912(4) 0.0095(3) 0.1850(3) 0.0268(11) Uani 1 1 d .
N22 N 1.3186(3) -0.0315(3) 0.2531(3) 0.0264(10) Uani 1 1 d .
N23 N 1.5340(3) 0.1129(3) 0.2991(3) 0.0270(11) Uani 1 1 d .
N24 N 1.4590(3) 0.0753(3) 0.3647(3) 0.0256(10) Uani 1 1 d .
N25 N 1.2196(4) -0.0323(3) 0.3126(3) 0.0281(11) Uani 1 1 d .
N26 N 1.1249(4) 0.0043(3) 0.3485(3) 0.0298(11) Uani 1 1 d U
N27 N 1.3591(3) 0.0776(3) 0.4240(3) 0.0288(11) Uani 1 1 d .
N28 N 1.2647(4) 0.1185(3) 0.4558(3) 0.0289(11) Uani 1 1 d .
O1 O 0.9196(3) 0.0562(3) 0.2439(2) 0.0361(10) Uani 1 1 d .
O2 O 0.9112(3) 0.1982(3) 0.1734(2) 0.0326(10) Uani 1 1 d .
O3 O 1.0147(4) 0.2732(3) 0.0484(3) 0.0447(12) Uani 1 1 d .
O4 O 1.1771(3) 0.2246(3) -0.0123(3) 0.0461(12) Uani 1 1 d .
O5 O 1.2758(3) 0.0666(3) 0.0120(2) 0.0327(10) Uani 1 1 d .
O6 O 1.2267(3) -0.0474(3) 0.1296(2) 0.0383(11) Uani 1 1 d .
O7 O 1.0689(3) -0.0618(3) 0.2232(3) 0.0426(12) Uani 1 1 d .
O8 O 1.2662(3) 0.3366(3) 0.5088(3) 0.0383(11) Uani 1 1 d .
O9 O 1.2292(3) 0.5008(3) 0.4455(2) 0.0329(10) Uani 1 1 d .
O10 O 1.3416(3) 0.5621(3) 0.3249(2) 0.0421(11) Uani 1 1 d .
O11 O 1.5030(4) 0.4972(3) 0.2721(3) 0.0461(12) Uani 1 1 d .
O12 O 1.5927(3) 0.3312(3) 0.3061(2) 0.0323(10) Uani 1 1 d .
O13 O 1.5717(3) 0.2152(3) 0.4053(2) 0.0380(11) Uani 1 1 d .
O14 O 1.4208(3) 0.2167(3) 0.5011(3) 0.0401(11) Uani 1 1 d .
Cl1 Cl 1.67838(15) 0.00562(13) 0.25926(11) 0.0517(5) Uani 1 1 d .
Cl2 Cl 1.80583(15) 0.18862(13) 0.43950(12) 0.0527(5) Uani 1 1 d .
Cl3 Cl 1.86297(15) 0.00494(14) 0.42863(15) 0.0617(6) Uani 1 1 d .
Cl4 Cl 1.62574(14) -0.02253(17) 0.41621(12) 0.0611(6) Uani 1 1 d .
Cl5 Cl 0.7279(3) 0.2744(4) 0.1184(3) 0.168(2) Uani 1 1 d D
Cl6 Cl 0.5935(4) 0.3849(3) 0.0116(3) 0.1581(18) Uani 1 1 d DU
Cl7 Cl 0.7984(5) 0.3908(5) -0.0078(5) 0.237(3) Uani 1 1 d DU
Cl8 Cl 0.5859(11) 0.1920(7) -0.0976(6) 0.234(6) Uani 0.50 1 d PDU
Cl8' Cl 0.8687(6) 0.5200(4) 0.1492(6) 0.179(4) Uani 0.50 1 d PDU
Zn1 Zn 1.74113(6) 0.04281(6) 0.38557(5) 0.0431(2) Uani 1 1 d .
Zn2 Zn 0.6771(3) 0.3067(2) 0.0096(2) 0.1329(13) Uani 0.50 1 d PD
Zn2' Zn 0.7426(3) 0.3913(3) 0.0717(3) 0.1400(14) Uani 0.50 1 d PD
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'
Nd Nd -0.1943 3.0179 '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 Nd1 O5 136.10(16) . 2_755
O4W Nd1 O1W 86.8(2) . .
O5 Nd1 O1W 78.32(16) 2_755 .
O4W Nd1 O1 72.59(18) . .
O5 Nd1 O1 137.34(15) 2_755 .
O1W Nd1 O1 142.91(15) . .
O4W Nd1 O2 70.98(16) . .
O5 Nd1 O2 136.36(15) 2_755 .
O1W Nd1 O2 68.88(15) . .
O1 Nd1 O2 75.26(14) . .
O4W Nd1 O2W 80.93(18) . .
O5 Nd1 O2W 83.03(15) 2_755 .
O1W Nd1 O2W 137.72(17) . .
O1 Nd1 O2W 70.09(15) . .
O2 Nd1 O2W 140.51(15) . .
O4W Nd1 O6W 138.18(18) . .
O5 Nd1 O6W 76.84(16) 2_755 .
O1W Nd1 O6W 74.6(2) . .
O1 Nd1 O6W 100.42(19) . .
O2 Nd1 O6W 67.43(16) . .
O2W Nd1 O6W 136.74(19) . .
O4W Nd1 O5W 67.80(18) . .
O5 Nd1 O5W 68.30(16) 2_755 .
O1W Nd1 O5W 69.4(2) . .
O1 Nd1 O5W 125.82(18) . .
O2 Nd1 O5W 121.68(17) . .
O2W Nd1 O5W 68.5(2) . .
O6W Nd1 O5W 133.7(2) . .
O4W Nd1 O3W 136.8(2) . .
O5 Nd1 O3W 71.46(15) 2_755 .
O1W Nd1 O3W 136.15(18) . .
O1 Nd1 O3W 68.31(16) . .
O2 Nd1 O3W 114.49(15) . .
O2W Nd1 O3W 69.21(18) . .
O6W Nd1 O3W 68.2(2) . .
O5W Nd1 O3W 123.83(18) . .
O9W Nd2 O8W 80.76(19) . .
O9W Nd2 O9 134.13(16) . 2_866
O8W Nd2 O9 81.42(15) . 2_866
O9W Nd2 O11W 137.87(18) . .
O8W Nd2 O11W 137.62(19) . .
O9 Nd2 O11W 78.91(17) 2_866 .
O9W Nd2 O13 73.16(18) . .
O8W Nd2 O13 71.50(16) . .
O9 Nd2 O13 137.82(15) 2_866 .
O11W Nd2 O13 99.78(18) . .
O9W Nd2 O10W 86.2(2) . .
O8W Nd2 O10W 134.99(18) . .
O9 Nd2 O10W 77.43(15) 2_866 .
O11W Nd2 O10W 75.8(2) . .
O13 Nd2 O10W 143.79(15) . .
O9W Nd2 O12 71.19(17) . .
O8W Nd2 O12 142.25(15) . .
O9 Nd2 O12 136.33(15) 2_866 .
O11W Nd2 O12 66.82(16) . .
O13 Nd2 O12 76.43(14) . .
O10W Nd2 O12 68.76(15) . .
O9W Nd2 O7W 137.42(19) . .
O8W Nd2 O7W 70.07(18) . .
O9 Nd2 O7W 72.07(15) 2_866 .
O11W Nd2 O7W 68.26(18) . .
O13 Nd2 O7W 68.60(16) . .
O10W Nd2 O7W 136.28(17) . .
O12 Nd2 O7W 115.68(14) . .
O9W Nd2 O12W 66.76(18) . .
O8W Nd2 O12W 67.4(2) . .
O9 Nd2 O12W 67.37(17) 2_866 .
O11W Nd2 O12W 134.5(2) . .
O13 Nd2 O12W 125.76(19) . .
O10W Nd2 O12W 67.9(2) . .
O12 Nd2 O12W 120.15(19) . .
O7W Nd2 O12W 124.15(19) . .
O1 C1 N1 125.6(5) . .
O1 C1 N2 124.8(6) . .
N1 C1 N2 109.5(5) . .
N1 C2 N3 112.8(5) . .
N1 C2 C3 103.8(5) . .
N3 C2 C3 103.8(4) . .
N1 C2 H2 112.0 . .
N3 C2 H2 112.0 . .
C3 C2 H2 112.0 . .
N2 C3 N4 115.6(5) . .
N2 C3 C2 102.1(4) . .
N4 C3 C2 103.1(4) . .
N2 C3 H3 111.8 . .
N4 C3 H3 111.8 . .
C2 C3 H3 111.8 . .
O8 C4 N4 126.5(5) . .
O8 C4 N3 123.8(6) . .
N4 C4 N3 109.8(5) . .
N5 C5 N2 113.7(5) . .
N5 C5 H5A 108.8 . .
N2 C5 H5A 108.8 . .
N5 C5 H5B 108.8 . .
N2 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
N7 C6 N4 113.0(5) . .
N7 C6 H6A 109.0 . .
N4 C6 H6A 109.0 . .
N7 C6 H6B 109.0 . .
N4 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
O2 C7 N6 125.4(5) . .
O2 C7 N5 125.3(5) . .
N6 C7 N5 109.3(5) . .
N5 C8 N7 115.6(5) . .
N5 C8 C9 102.7(4) . .
N7 C8 C9 103.3(5) . .
N5 C8 H8 111.5 . .
N7 C8 H8 111.5 . .
C9 C8 H8 111.5 . .
N6 C9 N8 114.3(5) . .
N6 C9 C8 102.7(4) . .
N8 C9 C8 102.7(5) . .
N6 C9 H9 112.1 . .
N8 C9 H9 112.1 . .
C8 C9 H9 112.1 . .
O9 C10 N8 125.6(5) . .
O9 C10 N7 125.1(6) . .
N8 C10 N7 109.3(5) . .
N9 C11 N6 112.9(5) . .
N9 C11 H11A 109.0 . .
N6 C11 H11A 109.0 . .
N9 C11 H11B 109.0 . .
N6 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
N8 C12 N11 113.7(5) . .
N8 C12 H12A 108.8 . .
N11 C12 H12A 108.8 . .
N8 C12 H12B 108.8 . .
N11 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
O3 C13 N10 126.6(6) . .
O3 C13 N9 125.3(6) . .
N10 C13 N9 108.1(5) . .
N9 C14 N11 113.4(5) . .
N9 C14 C15 103.5(5) . .
N11 C14 C15 103.4(5) . .
N9 C14 H14 112.0 . .
N11 C14 H14 112.0 . .
C15 C14 H14 112.0 . .
N10 C15 N12 114.0(5) . .
N10 C15 C14 102.8(5) . .
N12 C15 C14 103.5(5) . .
N10 C15 H15 111.9 . .
N12 C15 H15 111.9 . .
C14 C15 H15 111.9 . .
O10 C16 N11 126.7(6) . .
O10 C16 N12 124.9(6) . .
N11 C16 N12 108.4(5) . .
N10 C17 N13 113.4(5) . .
N10 C17 H17A 108.9 . .
N13 C17 H17A 108.9 . .
N10 C17 H17B 108.9 . .
N13 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
N15 C18 N12 113.2(5) . .
N15 C18 H18A 108.9 . .
N12 C18 H18A 108.9 . .
N15 C18 H18B 108.9 . .
N12 C18 H18B 108.9 . .
H18A C18 H18B 107.8 . .
O4 C19 N13 124.7(6) . .
O4 C19 N14 125.6(6) . .
N13 C19 N14 109.7(5) . .
N15 C20 N13 113.7(5) . .
N15 C20 C21 104.1(5) . .
N13 C20 C21 103.2(5) . .
N15 C20 H20 111.8 . .
N13 C20 H20 111.8 . .
C21 C20 H20 111.8 . .
N16 C21 N14 114.5(5) . .
N16 C21 C20 103.2(5) . .
N14 C21 C20 103.5(5) . .
N16 C21 H21 111.7 . .
N14 C21 H21 111.7 . .
C20 C21 H21 111.7 . .
O11 C22 N15 126.1(5) . .
O11 C22 N16 126.3(6) . .
N15 C22 N16 107.6(5) . .
N14 C23 N17 114.0(5) . .
N14 C23 H23A 108.8 . .
N17 C23 H23A 108.8 . .
N14 C23 H23B 108.8 . .
N17 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
N16 C24 N19 114.3(5) . .
N16 C24 H24A 108.7 . .
N19 C24 H24A 108.7 . .
N16 C24 H24B 108.7 . .
N19 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
O5 C25 N18 126.2(6) . .
O5 C25 N17 125.5(6) . .
N18 C25 N17 108.3(5) . .
N17 C26 N19 114.7(5) . .
N17 C26 C27 103.3(5) . .
N19 C26 C27 103.3(5) . .
N17 C26 H26 111.6 . .
N19 C26 H26 111.6 . .
C27 C26 H26 111.6 . .
N20 C27 N18 115.1(5) . .
N20 C27 C26 103.1(4) . .
N18 C27 C26 102.7(5) . .
N20 C27 H27 111.7 . .
N18 C27 H27 111.7 . .
C26 C27 H27 111.7 . .
O12 C28 N19 125.3(5) . .
O12 C28 N20 125.6(6) . .
N19 C28 N20 109.1(5) . .
N21 C29 N18 114.3(5) . .
N21 C29 H29A 108.7 . .
N18 C29 H29A 108.7 . .
N21 C29 H29B 108.7 . .
N18 C29 H29B 108.7 . .
H29A C29 H29B 107.6 . .
N20 C30 N23 114.8(5) . .
N20 C30 H30A 108.6 . .
N23 C30 H30A 108.6 . .
N20 C30 H30B 108.6 . .
N23 C30 H30B 108.6 . .
H30A C30 H30B 107.5 . .
O6 C31 N22 125.2(5) . .
O6 C31 N21 126.5(6) . .
N22 C31 N21 108.3(5) . .
N21 C32 N23 115.7(5) . .
N21 C32 C33 103.6(5) . .
N23 C32 C33 101.5(4) . .
N21 C32 H32 111.8 . .
N23 C32 H32 111.8 . .
C33 C32 H32 111.8 . .
N24 C33 N22 114.1(5) . .
N24 C33 C32 103.2(4) . .
N22 C33 C32 102.5(5) . .
N24 C33 H33 112.1 . .
N22 C33 H33 112.1 . .
C32 C33 H33 112.1 . .
O13 C34 N24 126.0(6) . .
O13 C34 N23 124.6(6) . .
N24 C34 N23 109.4(5) . .
N25 C35 N22 113.8(5) . .
N25 C35 H35A 108.8 . .
N22 C35 H35A 108.8 . .
N25 C35 H35B 108.8 . .
N22 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
N27 C36 N24 113.2(5) . .
N27 C36 H36A 108.9 . .
N24 C36 H36A 108.9 . .
N27 C36 H36B 108.9 . .
N24 C36 H36B 108.9 . .
H36A C36 H36B 107.7 . .
O7 C37 N26 126.0(6) . .
O7 C37 N25 125.3(6) . .
N26 C37 N25 108.6(5) . .
N27 C38 N25 114.3(5) . .
N27 C38 C39 103.4(4) . .
N25 C38 C39 103.1(5) . .
N27 C38 H38 111.8 . .
N25 C38 H38 111.8 . .
C39 C38 H38 111.8 . .
N26 C39 N28 112.9(5) . .
N26 C39 C38 103.7(5) . .
N28 C39 C38 102.6(4) . .
N26 C39 H39 112.3 . .
N28 C39 H39 112.3 . .
C38 C39 H39 112.3 . .
O14 C40 N27 126.2(6) . .
O14 C40 N28 124.9(6) . .
N27 C40 N28 108.9(5) . .
N26 C41 N1 113.9(5) . .
N26 C41 H41A 108.8 . .
N1 C41 H41A 108.8 . .
N26 C41 H41B 108.8 . .
N1 C41 H41B 108.8 . .
H41A C41 H41B 107.7 . .
N3 C42 N28 111.9(5) . .
N3 C42 H42A 109.2 . .
N28 C42 H42A 109.2 . .
N3 C42 H42B 109.2 . .
N28 C42 H42B 109.2 . .
H42A C42 H42B 107.9 . .
C1 N1 C41 122.9(5) . .
C1 N1 C2 111.5(5) . .
C41 N1 C2 122.9(5) . .
C1 N2 C3 113.0(5) . .
C1 N2 C5 123.7(5) . .
C3 N2 C5 123.3(5) . .
C4 N3 C42 122.2(5) . .
C4 N3 C2 110.8(5) . .
C42 N3 C2 124.0(5) . .
C4 N4 C3 112.4(5) . .
C4 N4 C6 122.6(5) . .
C3 N4 C6 123.9(5) . .
C7 N5 C8 112.7(5) . .
C7 N5 C5 123.3(5) . .
C8 N5 C5 123.6(5) . .
C7 N6 C9 112.2(5) . .
C7 N6 C11 121.6(5) . .
C9 N6 C11 122.2(5) . .
C10 N7 C6 123.7(5) . .
C10 N7 C8 112.0(5) . .
C6 N7 C8 123.7(5) . .
C10 N8 C12 123.9(5) . .
C10 N8 C9 112.1(5) . .
C12 N8 C9 123.0(5) . .
C13 N9 C11 123.4(5) . .
C13 N9 C14 111.8(5) . .
C11 N9 C14 121.8(5) . .
C13 N10 C15 113.4(5) . .
C13 N10 C17 122.0(5) . .
C15 N10 C17 122.8(5) . .
C16 N11 C12 122.7(5) . .
C16 N11 C14 112.1(5) . .
C12 N11 C14 123.2(5) . .
C16 N12 C15 112.3(5) . .
C16 N12 C18 121.9(5) . .
C15 N12 C18 122.6(5) . .
C19 N13 C20 111.8(5) . .
C19 N13 C17 122.4(5) . .
C20 N13 C17 122.9(5) . .
C19 N14 C23 123.6(5) . .
C19 N14 C21 111.6(5) . .
C23 N14 C21 122.5(5) . .
C22 N15 C18 121.3(5) . .
C22 N15 C20 112.2(5) . .
C18 N15 C20 124.8(5) . .
C22 N16 C24 122.4(5) . .
C22 N16 C21 112.8(5) . .
C24 N16 C21 123.3(5) . .
C25 N17 C26 112.3(5) . .
C25 N17 C23 124.6(5) . .
C26 N17 C23 122.4(5) . .
C25 N18 C29 124.8(5) . .
C25 N18 C27 112.8(5) . .
C29 N18 C27 121.8(5) . .
C28 N19 C24 122.0(5) . .
C28 N19 C26 112.1(5) . .
C24 N19 C26 122.5(5) . .
C28 N20 C30 123.3(5) . .
C28 N20 C27 112.2(5) . .
C30 N20 C27 124.0(5) . .
C31 N21 C29 122.5(5) . .
C31 N21 C32 112.7(5) . .
C29 N21 C32 123.5(5) . .
C31 N22 C33 112.8(5) . .
C31 N22 C35 121.9(5) . .
C33 N22 C35 123.0(5) . .
C34 N23 C30 124.7(5) . .
C34 N23 C32 112.7(5) . .
C30 N23 C32 122.5(5) . .
C34 N24 C33 113.1(5) . .
C34 N24 C36 122.9(5) . .
C33 N24 C36 122.1(5) . .
C37 N25 C35 122.3(5) . .
C37 N25 C38 111.9(5) . .
C35 N25 C38 122.4(5) . .
C37 N26 C41 122.7(5) . .
C37 N26 C39 112.3(5) . .
C41 N26 C39 121.4(5) . .
C40 N27 C38 112.7(5) . .
C40 N27 C36 122.7(5) . .
C38 N27 C36 121.3(5) . .
C40 N28 C42 120.8(5) . .
C40 N28 C39 111.6(5) . .
C42 N28 C39 121.4(5) . .
C1 O1 Nd1 155.2(4) . .
C7 O2 Nd1 161.7(4) . .
C25 O5 Nd1 154.7(4) . 2_755
C10 O9 Nd2 154.2(4) . 2_866
C28 O12 Nd2 160.2(4) . .
C34 O13 Nd2 155.4(4) . .
Zn2 Cl5 Zn2' 37.98(16) . .
Zn2 Cl6 Zn2' 38.40(17) . .
Zn2' Cl7 Zn2 39.58(17) . .
Cl4 Zn1 Cl1 109.20(9) . .
Cl4 Zn1 Cl3 113.06(8) . .
Cl1 Zn1 Cl3 107.81(9) . .
Cl4 Zn1 Cl2 109.19(9) . .
Cl1 Zn1 Cl2 111.57(8) . .
Cl3 Zn1 Cl2 106.02(9) . .
Zn2' Zn2 Cl7 66.7(3) . .
Zn2' Zn2 Cl8 169.7(5) . .
Cl7 Zn2 Cl8 104.2(5) . .
Zn2' Zn2 Cl6 71.5(3) . .
Cl7 Zn2 Cl6 105.2(3) . .
Cl8 Zn2 Cl6 107.7(5) . .
Zn2' Zn2 Cl5 73.2(3) . .
Cl7 Zn2 Cl5 112.8(3) . .
Cl8 Zn2 Cl5 116.0(5) . .
Cl6 Zn2 Cl5 110.1(2) . .
Zn2 Zn2' Cl7 73.7(3) . .
Zn2 Zn2' Cl8' 163.3(5) . .
Cl7 Zn2' Cl8' 90.0(4) . .
Zn2 Zn2' Cl6 70.1(2) . .
Cl7 Zn2' Cl6 107.8(3) . .
Cl8' Zn2' Cl6 120.0(4) . .
Zn2 Zn2' Cl5 68.9(2) . .
Cl7 Zn2' Cl5 114.3(3) . .
Cl8' Zn2' Cl5 116.3(4) . .
Cl6 Zn2' Cl5 107.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl11 Cl11 1.898(19) 2_655
O1W Nd1 2.483(5) .
O2W Nd1 2.488(5) .
O3W Nd1 2.529(5) .
O4W Nd1 2.460(5) .
O5W Nd1 2.511(5) .
O6W Nd1 2.498(5) .
O7W Nd2 2.543(5) .
O8W Nd2 2.458(5) .
O9W Nd2 2.454(5) .
O10W Nd2 2.485(5) .
O11W Nd2 2.473(5) .
O12W Nd2 2.546(5) .
Nd1 O5 2.474(4) 2_755
Nd1 O1 2.486(4) .
Nd1 O2 2.486(4) .
Nd2 O9 2.462(4) 2_866
Nd2 O13 2.481(4) .
Nd2 O12 2.496(4) .
C1 O1 1.241(7) .
C1 N1 1.333(8) .
C1 N2 1.354(7) .
C2 N1 1.452(7) .
C2 N3 1.458(7) .
C2 C3 1.546(8) .
C2 H2 0.9900 .
C3 N2 1.435(8) .
C3 N4 1.444(7) .
C3 H3 0.9900 .
C4 O8 1.236(7) .
C4 N4 1.351(8) .
C4 N3 1.366(7) .
C5 N5 1.432(8) .
C5 N2 1.454(8) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.442(8) .
C6 N4 1.456(7) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.239(7) .
C7 N6 1.338(8) .
C7 N5 1.352(8) .
C8 N5 1.431(7) .
C8 N7 1.443(8) .
C8 C9 1.556(8) .
C8 H8 0.9900 .
C9 N6 1.447(7) .
C9 N8 1.457(8) .
C9 H9 0.9900 .
C10 O9 1.238(7) .
C10 N8 1.351(8) .
C10 N7 1.359(7) .
C11 N9 1.449(8) .
C11 N6 1.454(8) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.435(8) .
C12 N11 1.460(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.228(7) .
C13 N10 1.345(8) .
C13 N9 1.361(8) .
C14 N9 1.450(7) .
C14 N11 1.465(8) .
C14 C15 1.531(9) .
C14 H14 0.9900 .
C15 N10 1.440(7) .
C15 N12 1.444(8) .
C15 H15 0.9900 .
C16 O10 1.211(8) .
C16 N11 1.353(8) .
C16 N12 1.373(8) .
C17 N10 1.448(8) .
C17 N13 1.459(8) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.430(7) .
C18 N12 1.466(8) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.234(7) .
C19 N13 1.349(8) .
C19 N14 1.359(8) .
C20 N15 1.438(8) .
C20 N13 1.454(8) .
C20 C21 1.543(8) .
C20 H20 0.9900 .
C21 N16 1.438(8) .
C21 N14 1.451(7) .
C21 H21 0.9900 .
C22 O11 1.208(8) .
C22 N15 1.376(8) .
C22 N16 1.377(8) .
C23 N14 1.428(8) .
C23 N17 1.452(8) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.435(8) .
C24 N19 1.445(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.222(7) .
C25 N18 1.344(8) .
C25 N17 1.371(8) .
C26 N17 1.446(8) .
C26 N19 1.448(7) .
C26 C27 1.544(8) .
C26 H26 0.9900 .
C27 N20 1.430(7) .
C27 N18 1.456(7) .
C27 H27 0.9900 .
C28 O12 1.222(7) .
C28 N19 1.338(8) .
C28 N20 1.369(7) .
C29 N21 1.430(8) .
C29 N18 1.453(8) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N20 1.404(8) .
C30 N23 1.449(8) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.225(7) .
C31 N22 1.371(8) .
C31 N21 1.371(8) .
C32 N21 1.431(8) .
C32 N23 1.455(7) .
C32 C33 1.572(8) .
C32 H32 0.9900 .
C33 N24 1.441(7) .
C33 N22 1.443(8) .
C33 H33 0.9900 .
C34 O13 1.241(7) .
C34 N24 1.329(8) .
C34 N23 1.357(8) .
C35 N25 1.433(7) .
C35 N22 1.448(8) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N27 1.452(8) .
C36 N24 1.461(7) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.218(8) .
C37 N26 1.360(8) .
C37 N25 1.382(8) .
C38 N27 1.445(7) .
C38 N25 1.447(8) .
C38 C39 1.558(8) .
C38 H38 0.9900 .
C39 N26 1.445(8) .
C39 N28 1.460(7) .
C39 H39 0.9900 .
C40 O14 1.229(7) .
C40 N27 1.350(8) .
C40 N28 1.372(8) .
C41 N26 1.435(8) .
C41 N1 1.444(7) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N3 1.438(8) .
C42 N28 1.450(7) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O5 Nd1 2.474(4) 2_755
O9 Nd2 2.462(4) 2_866
Cl1 Zn1 2.261(2) .
Cl2 Zn1 2.274(2) .
Cl3 Zn1 2.267(2) .
Cl4 Zn1 2.261(2) .
Cl5 Zn2 2.276(2) .
Cl5 Zn2' 2.336(6) .
Cl6 Zn2 2.273(2) .
Cl6 Zn2' 2.293(6) .
Cl7 Zn2' 2.164(8) .
Cl7 Zn2 2.263(2) .
Cl8 Zn2 2.271(2) .
Cl8' Zn2' 2.272(2) .
Zn2 Zn2' 1.502(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 0.035 0.500 1.000 1168 413 ' '
2 0.230 0.290 0.276 113 45 ' '
3 0.770 0.710 0.723 113 46 ' '
