#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:08:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179441 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/38/4333852.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_4333852
loop_
_publ_author_name
'Li-Li Liang'
'Xin-Long Ni'
'Yi Zhao'
'Kai Chen'
'Xin Xiao'
'Yun-Qian Zhang'
'Carl Redshaw'
'Qian-Jiang Zhu'
'Sai-Feng Xue'
'Zhu Tao'
_publ_section_title
;
 Construction of Cucurbit[7]uril Based Tubular Nanochannels Incorporating
 Associated [CdCl4]2- and Lanthanide Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1909
_journal_page_last               1915
_journal_paper_doi               10.1021/ic302145j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'C42 H66 N28 O26 La2, 2(Zn Cl4), 2Cl, 31(H2 O)'
_chemical_formula_sum            'C42 H128 Cl10 La2 N28 O57 Zn2'
_chemical_formula_weight         2700.78
_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                104.378(3)
_cell_angle_beta                 102.328(3)
_cell_angle_gamma                110.919(3)
_cell_formula_units_Z            2
_cell_length_a                   17.1365(14)
_cell_length_b                   17.9392(15)
_cell_length_c                   18.5138(15)
_cell_measurement_temperature    223(2)
_cell_volume                     4854.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0779
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54507
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_T_max  0.6602
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         18509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0608P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                12437
_reflns_number_total             18509
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302145j_si_002_2.cif
_cod_data_source_block           Zn
_cod_database_code               4333852
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 -0.30242(10) 0.20296(10) 0.29086(10) 0.0539(4) Uani 1 1 d .
Cl10 Cl -0.11694(14) -0.08918(12) 0.37630(10) 0.0692(5) Uani 1 1 d .
O1W O 0.2506(2) 0.6015(2) 0.6383(2) 0.0391(9) Uani 1 1 d .
O2W O 0.3217(3) 0.4723(2) 0.6083(2) 0.0432(10) Uani 1 1 d .
O3W O 0.2897(3) 0.4313(3) 0.4189(2) 0.0567(12) Uani 1 1 d .
O4W O 0.3961(3) 0.6430(3) 0.4512(2) 0.0558(12) Uani 1 1 d .
O5W O 0.2737(3) 0.6902(3) 0.5373(3) 0.0620(13) Uani 1 1 d .
O6W O 0.4552(3) 0.5469(3) 0.5424(3) 0.0731(16) Uani 1 1 d .
O7W O -0.0958(2) 0.1669(2) -0.0399(2) 0.0364(9) Uani 1 1 d .
O8W O -0.2579(3) 0.1679(3) -0.0142(2) 0.0434(10) Uani 1 1 d .
O9W O -0.1761(3) -0.0069(2) 0.1138(2) 0.0460(10) Uani 1 1 d .
O10W O -0.0987(3) 0.0134(3) -0.0099(2) 0.0527(11) Uani 1 1 d .
O11W O 0.0048(3) 0.1611(3) 0.1295(2) 0.0570(12) Uani 1 1 d .
O12W O -0.2980(3) 0.0897(4) 0.1002(2) 0.0673(14) Uani 1 1 d .
Cl1 Cl 0.36441(10) 0.51598(10) 0.92494(10) 0.0478(4) Uani 1 1 d .
Cl2 Cl 0.20568(11) 0.49144(10) 0.74387(9) 0.0500(4) Uani 1 1 d .
Cl3 Cl 0.31189(12) 0.69573(11) 0.91888(10) 0.0568(4) Uani 1 1 d .
Cl4 Cl 0.13836(10) 0.50092(14) 0.92166(10) 0.0626(5) Uani 1 1 d .
Cl5 Cl 0.06709(13) 0.67035(11) 0.38528(11) 0.0631(5) Uani 1 1 d .
Cl6 Cl 0.16043(15) 0.89686(11) 0.48224(11) 0.0685(5) Uani 1 1 d .
Cl7 Cl 0.1578(2) 0.80371(14) 0.27313(12) 0.0987(9) Uani 1 1 d .
Cl8 Cl 0.31354(16) 0.80410(17) 0.43568(17) 0.1000(8) Uani 1 1 d .
Zn1 Zn 0.25387(5) 0.55099(5) 0.87739(4) 0.04208(18) Uani 1 1 d .
Zn2 Zn 0.17332(6) 0.79243(5) 0.39427(5) 0.0561(2) Uani 1 1 d .
La1 La 0.308759(19) 0.56116(2) 0.523435(17) 0.02979(9) Uani 1 1 d .
La2 La -0.157470(18) 0.114476(18) 0.061552(16) 0.02576(9) Uani 1 1 d .
C1 C 0.1396(3) 0.5217(3) 0.3371(3) 0.0260(11) Uani 1 1 d .
C2 C 0.0469(3) 0.4967(3) 0.2130(3) 0.0271(11) Uani 1 1 d .
H2 H 0.0366 0.5403 0.1938 0.033 Uiso 1 1 calc R
C3 C -0.0105(3) 0.4699(3) 0.2650(3) 0.0257(11) Uani 1 1 d .
H3 H -0.0435 0.5045 0.2748 0.031 Uiso 1 1 calc R
C4 C -0.0478(3) 0.3509(3) 0.1537(3) 0.0254(11) Uani 1 1 d .
C5 C 0.0353(3) 0.4863(3) 0.4097(3) 0.0309(12) Uani 1 1 d .
H5A H 0.0864 0.5325 0.4538 0.037 Uiso 1 1 calc R
H5B H -0.0151 0.5006 0.4073 0.037 Uiso 1 1 calc R
C6 C -0.1328(3) 0.3273(3) 0.2448(3) 0.0306(12) Uani 1 1 d .
H6A H -0.1784 0.2785 0.1987 0.037 Uiso 1 1 calc R
H6B H -0.1618 0.3596 0.2693 0.037 Uiso 1 1 calc R
C7 C 0.0780(3) 0.3914(3) 0.4663(3) 0.0295(12) Uani 1 1 d .
C8 C -0.0711(3) 0.3343(3) 0.3863(3) 0.0270(11) Uani 1 1 d .
H8 H -0.1194 0.3457 0.4003 0.032 Uiso 1 1 calc R
C9 C -0.0557(3) 0.2655(3) 0.4171(3) 0.0272(11) Uani 1 1 d .
H9 H -0.0928 0.2482 0.4497 0.033 Uiso 1 1 calc R
C10 C -0.0998(3) 0.2164(3) 0.2793(3) 0.0254(11) Uani 1 1 d .
C11 C 0.0796(3) 0.2786(3) 0.5195(3) 0.0292(12) Uani 1 1 d .
H11A H 0.0368 0.2543 0.5445 0.035 Uiso 1 1 calc R
H11B H 0.1313 0.3271 0.5610 0.035 Uiso 1 1 calc R
C12 C -0.0898(3) 0.1118(3) 0.3418(3) 0.0324(12) Uani 1 1 d .
H12A H -0.1212 0.0950 0.3777 0.039 Uiso 1 1 calc R
H12B H -0.1264 0.0713 0.2881 0.039 Uiso 1 1 calc R
C13 C 0.1919(3) 0.2264(3) 0.5038(3) 0.0296(12) Uani 1 1 d .
C14 C 0.0445(3) 0.1252(3) 0.4428(3) 0.0295(12) Uani 1 1 d .
H14 H 0.0062 0.1040 0.4733 0.035 Uiso 1 1 calc R
C15 C 0.1054(3) 0.0806(3) 0.4350(3) 0.0264(11) Uani 1 1 d .
H15 H 0.0959 0.0375 0.4608 0.032 Uiso 1 1 calc R
C16 C 0.0119(3) 0.0513(3) 0.3079(3) 0.0310(12) Uani 1 1 d .
C17 C 0.2705(4) 0.1350(4) 0.4982(3) 0.0345(13) Uani 1 1 d .
H17A H 0.2538 0.0892 0.5198 0.041 Uiso 1 1 calc R
H17B H 0.3168 0.1866 0.5412 0.041 Uiso 1 1 calc R
C18 C 0.1032(4) -0.0266(4) 0.3150(3) 0.0357(13) Uani 1 1 d .
H18A H 0.0616 -0.0605 0.2610 0.043 Uiso 1 1 calc R
H18B H 0.0964 -0.0641 0.3460 0.043 Uiso 1 1 calc R
C19 C 0.3870(3) 0.1622(3) 0.4359(3) 0.0317(12) Uani 1 1 d .
C20 C 0.2700(3) 0.0249(3) 0.3798(3) 0.0265(11) Uani 1 1 d .
H20 H 0.2570 -0.0183 0.4055 0.032 Uiso 1 1 calc R
C21 C 0.3424(3) 0.0259(3) 0.3422(3) 0.0290(12) Uani 1 1 d .
H21 H 0.3670 -0.0141 0.3529 0.035 Uiso 1 1 calc R
C22 C 0.2103(3) -0.0126(3) 0.2435(3) 0.0317(12) Uani 1 1 d .
C23 C 0.4924(3) 0.1461(3) 0.3670(3) 0.0302(12) Uani 1 1 d .
H23A H 0.5353 0.1964 0.4131 0.036 Uiso 1 1 calc R
H23B H 0.5142 0.1021 0.3626 0.036 Uiso 1 1 calc R
C24 C 0.3317(3) -0.0223(3) 0.1968(3) 0.0306(12) Uani 1 1 d .
H24A H 0.3721 -0.0464 0.2147 0.037 Uiso 1 1 calc R
H24B H 0.2831 -0.0667 0.1497 0.037 Uiso 1 1 calc R
C25 C 0.5252(3) 0.2506(3) 0.3001(3) 0.0270(11) Uani 1 1 d .
C26 C 0.4729(3) 0.1098(3) 0.2204(3) 0.0261(11) Uani 1 1 d .
H26 H 0.5114 0.0799 0.2238 0.031 Uiso 1 1 calc R
C27 C 0.4938(3) 0.1670(3) 0.1705(3) 0.0227(10) Uani 1 1 d .
H27 H 0.5422 0.1638 0.1508 0.027 Uiso 1 1 calc R
C28 C 0.3489(3) 0.0604(3) 0.1071(3) 0.0285(12) Uani 1 1 d .
C29 C 0.5619(3) 0.3286(3) 0.2102(3) 0.0270(11) Uani 1 1 d .
H29A H 0.5989 0.3756 0.2607 0.032 Uiso 1 1 calc R
H29B H 0.6011 0.3206 0.1806 0.032 Uiso 1 1 calc R
C30 C 0.4030(3) 0.1557(3) 0.0364(3) 0.0286(12) Uani 1 1 d .
H30A H 0.3525 0.1088 -0.0077 0.034 Uiso 1 1 calc R
H30B H 0.4565 0.1637 0.0221 0.034 Uiso 1 1 calc R
C31 C 0.4932(3) 0.4255(3) 0.1989(3) 0.0311(12) Uani 1 1 d .
C32 C 0.4639(3) 0.3195(3) 0.0807(3) 0.0287(12) Uani 1 1 d .
H32 H 0.5099 0.3233 0.0553 0.034 Uiso 1 1 calc R
C33 C 0.4183(3) 0.3769(3) 0.0640(3) 0.0252(11) Uani 1 1 d .
H33 H 0.4373 0.4027 0.0256 0.030 Uiso 1 1 calc R
C34 C 0.3107(3) 0.2348(3) 0.0190(3) 0.0285(12) Uani 1 1 d .
C35 C 0.4337(3) 0.5185(3) 0.1537(3) 0.0299(12) Uani 1 1 d .
H35A H 0.4769 0.5609 0.2046 0.036 Uiso 1 1 calc R
H35B H 0.4461 0.5412 0.1123 0.036 Uiso 1 1 calc R
C36 C 0.2581(3) 0.3387(3) -0.0094(3) 0.0291(12) Uani 1 1 d .
H36A H 0.2840 0.3730 -0.0393 0.035 Uiso 1 1 calc R
H36B H 0.2080 0.2858 -0.0475 0.035 Uiso 1 1 calc R
C37 C 0.3288(3) 0.5408(3) 0.2208(3) 0.0287(11) Uani 1 1 d .
C38 C 0.2729(3) 0.4780(3) 0.0822(3) 0.0263(11) Uani 1 1 d .
H38 H 0.2910 0.5073 0.0457 0.032 Uiso 1 1 calc R
C39 C 0.2038(3) 0.5005(3) 0.1124(3) 0.0283(11) Uani 1 1 d .
H39 H 0.1930 0.5441 0.0935 0.034 Uiso 1 1 calc R
C40 C 0.1385(3) 0.3548(3) 0.0371(3) 0.0272(11) Uani 1 1 d .
C41 C 0.2134(3) 0.5819(3) 0.2499(3) 0.0321(12) Uani 1 1 d .
H41A H 0.1982 0.6197 0.2255 0.038 Uiso 1 1 calc R
H41B H 0.2617 0.6179 0.3002 0.038 Uiso 1 1 calc R
C42 C 0.0369(3) 0.4127(3) 0.0747(3) 0.0290(12) Uani 1 1 d .
H42A H 0.0304 0.4592 0.0593 0.035 Uiso 1 1 calc R
H42B H -0.0072 0.3586 0.0332 0.035 Uiso 1 1 calc R
N1 N 0.1371(3) 0.5299(3) 0.2658(2) 0.0257(9) Uani 1 1 d .
N2 N 0.0549(3) 0.4835(2) 0.3369(2) 0.0234(9) Uani 1 1 d .
N3 N 0.0186(3) 0.4167(2) 0.1478(2) 0.0238(9) Uani 1 1 d .
N4 N -0.0687(3) 0.3814(2) 0.2183(2) 0.0244(9) Uani 1 1 d .
N5 N 0.0152(2) 0.4098(2) 0.4261(2) 0.0229(9) Uani 1 1 d .
N6 N 0.0403(3) 0.3091(3) 0.4640(2) 0.0256(9) Uani 1 1 d .
N7 N -0.0939(3) 0.2959(2) 0.3012(2) 0.0240(9) Uani 1 1 d .
N8 N -0.0798(3) 0.1969(2) 0.3453(2) 0.0240(9) Uani 1 1 d .
N9 N 0.1070(3) 0.2147(3) 0.4845(2) 0.0313(10) Uani 1 1 d .
N10 N 0.1944(3) 0.1506(3) 0.4718(2) 0.0313(10) Uani 1 1 d .
N11 N -0.0067(3) 0.1054(3) 0.3626(2) 0.0255(9) Uani 1 1 d .
N12 N 0.0822(3) 0.0424(3) 0.3494(2) 0.0297(10) Uani 1 1 d .
N13 N 0.3069(3) 0.1114(3) 0.4370(2) 0.0300(10) Uani 1 1 d .
N14 N 0.4087(3) 0.1151(3) 0.3802(2) 0.0303(10) Uani 1 1 d .
N15 N 0.1931(3) 0.0055(3) 0.3131(2) 0.0313(10) Uani 1 1 d .
N16 N 0.2959(3) 0.0010(3) 0.2585(2) 0.0309(10) Uani 1 1 d .
N17 N 0.4887(3) 0.1686(3) 0.2973(2) 0.0265(9) Uani 1 1 d .
N18 N 0.5207(3) 0.2524(3) 0.2260(2) 0.0254(9) Uani 1 1 d .
N19 N 0.3791(3) 0.0491(3) 0.1754(2) 0.0285(10) Uani 1 1 d .
N20 N 0.4111(3) 0.1324(3) 0.1055(2) 0.0255(9) Uani 1 1 d .
N21 N 0.5017(3) 0.3528(3) 0.1668(2) 0.0242(9) Uani 1 1 d .
N22 N 0.4449(3) 0.4400(3) 0.1403(2) 0.0293(10) Uani 1 1 d .
N23 N 0.3904(3) 0.2344(3) 0.0477(2) 0.0271(9) Uani 1 1 d .
N24 N 0.3242(3) 0.3176(3) 0.0328(2) 0.0267(9) Uani 1 1 d .
N25 N 0.3452(3) 0.5062(3) 0.1536(2) 0.0303(10) Uani 1 1 d .
N26 N 0.2439(3) 0.5331(3) 0.1991(2) 0.0278(10) Uani 1 1 d .
N27 N 0.2260(3) 0.3851(3) 0.0422(2) 0.0282(10) Uani 1 1 d .
N28 N 0.1243(3) 0.4189(3) 0.0794(2) 0.0272(9) Uani 1 1 d .
O1 O 0.2075(2) 0.5462(2) 0.3939(2) 0.0351(9) Uani 1 1 d .
O2 O 0.1575(2) 0.4417(2) 0.5008(2) 0.0323(8) Uani 1 1 d .
O3 O 0.2578(2) 0.2948(2) 0.5445(2) 0.0403(9) Uani 1 1 d .
O4 O 0.4327(2) 0.2370(2) 0.4785(2) 0.0433(10) Uani 1 1 d .
O5 O 0.5590(2) 0.3146(2) 0.3609(2) 0.0340(9) Uani 1 1 d .
O6 O 0.5257(2) 0.4727(2) 0.2695(2) 0.0402(10) Uani 1 1 d .
O7 O 0.3818(2) 0.5747(3) 0.2886(2) 0.0429(10) Uani 1 1 d .
O8 O -0.0849(2) 0.2763(2) 0.1062(2) 0.0338(8) Uani 1 1 d .
O9 O -0.1245(2) 0.1669(2) 0.20959(19) 0.0285(8) Uani 1 1 d .
O10 O -0.0281(2) 0.0184(2) 0.2379(2) 0.0380(9) Uani 1 1 d .
O11 O 0.1546(2) -0.0367(2) 0.1775(2) 0.0390(9) Uani 1 1 d .
O12 O 0.2767(2) 0.0126(2) 0.0547(2) 0.0336(9) Uani 1 1 d .
O13 O 0.2384(2) 0.1713(2) -0.0150(2) 0.0390(9) Uani 1 1 d .
O14 O 0.0818(2) 0.2813(2) -0.0014(2) 0.0386(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'
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'
La La -0.2871 2.4523 '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
Cl2 Zn1 Cl3 111.58(7) . .
Cl2 Zn1 Cl1 107.29(6) . .
Cl3 Zn1 Cl1 107.46(7) . .
Cl2 Zn1 Cl4 109.09(7) . .
Cl3 Zn1 Cl4 109.46(7) . .
Cl1 Zn1 Cl4 111.96(6) . .
Cl5 Zn2 Cl6 105.33(7) . .
Cl5 Zn2 Cl7 110.27(9) . .
Cl6 Zn2 Cl7 113.74(8) . .
Cl5 Zn2 Cl8 114.88(9) . .
Cl6 Zn2 Cl8 109.48(10) . .
Cl7 Zn2 Cl8 103.41(11) . .
O3W La1 O1 71.91(13) . .
O3W La1 O2W 81.42(14) . .
O1 La1 O2W 139.06(12) . .
O3W La1 O4W 85.00(16) . .
O1 La1 O4W 68.78(13) . .
O2W La1 O4W 139.91(14) . .
O3W La1 O5W 140.00(14) . .
O1 La1 O5W 68.60(13) . .
O2W La1 O5W 134.71(13) . .
O4W La1 O5W 75.23(16) . .
O3W La1 O2 73.03(13) . .
O1 La1 O2 74.70(12) . .
O2W La1 O2 68.02(12) . .
O4W La1 O2 141.74(12) . .
O5W La1 O2 101.94(14) . .
O3W La1 O6W 69.04(14) . .
O1 La1 O6W 125.27(14) . .
O2W La1 O6W 68.89(16) . .
O4W La1 O6W 71.02(17) . .
O5W La1 O6W 132.15(17) . .
O2 La1 O6W 125.53(15) . .
O3W La1 O5 134.88(12) . 2_666
O1 La1 O5 135.40(12) . 2_666
O2W La1 O5 85.24(12) . 2_666
O4W La1 O5 78.13(12) . 2_666
O5W La1 O5 74.77(13) . 2_666
O2 La1 O5 138.92(11) . 2_666
O6W La1 O5 65.93(13) . 2_666
O3W La1 O1W 139.46(14) . .
O1 La1 O1W 111.14(11) . .
O2W La1 O1W 70.98(12) . .
O4W La1 O1W 134.88(14) . .
O5W La1 O1W 64.41(13) . .
O2 La1 O1W 69.39(12) . .
O6W La1 O1W 123.51(14) . .
O5 La1 O1W 72.73(11) 2_666 .
O11W La2 O12 134.31(12) . 2
O11W La2 O9 71.11(12) . .
O12 La2 O9 135.42(11) 2 .
O11W La2 O8 73.93(13) . .
O12 La2 O8 139.28(11) 2 .
O9 La2 O8 74.66(11) . .
O11W La2 O9W 83.24(15) . .
O12 La2 O9W 77.89(12) 2 .
O9 La2 O9W 69.08(11) . .
O8 La2 O9W 141.80(11) . .
O11W La2 O7W 80.67(14) . .
O12 La2 O7W 86.52(12) 2 .
O9 La2 O7W 137.94(11) . .
O8 La2 O7W 67.82(11) . .
O9W La2 O7W 138.38(12) . .
O11W La2 O12W 137.68(13) . .
O12 La2 O12W 76.84(13) 2 .
O9 La2 O12W 67.06(12) . .
O8 La2 O12W 100.46(15) . .
O9W La2 O12W 76.34(15) . .
O7W La2 O12W 137.17(13) . .
O11W La2 O8W 138.93(15) . .
O12 La2 O8W 72.45(12) 2 .
O9 La2 O8W 114.22(11) . .
O8 La2 O8W 69.15(12) . .
O9W La2 O8W 137.67(13) . .
O7W La2 O8W 69.33(12) . .
O12W La2 O8W 68.07(14) . .
O11W La2 O10W 67.74(13) . .
O12 La2 O10W 66.70(12) 2 .
O9 La2 O10W 123.49(12) . .
O8 La2 O10W 125.70(13) . .
O9W La2 O10W 69.17(14) . .
O7W La2 O10W 69.22(13) . .
O12W La2 O10W 133.75(16) . .
O8W La2 O10W 122.28(12) . .
O1 C1 N1 125.9(5) . .
O1 C1 N2 125.2(5) . .
N1 C1 N2 108.9(4) . .
N1 C2 N3 114.0(4) . .
N1 C2 C3 103.6(4) . .
N3 C2 C3 103.7(4) . .
N1 C2 H2 111.7 . .
N3 C2 H2 111.7 . .
C3 C2 H2 111.7 . .
N4 C3 N2 114.6(4) . .
N4 C3 C2 102.5(4) . .
N2 C3 C2 102.6(4) . .
N4 C3 H3 112.1 . .
N2 C3 H3 112.1 . .
C2 C3 H3 112.1 . .
O8 C4 N3 125.2(4) . .
O8 C4 N4 125.9(5) . .
N3 C4 N4 108.8(4) . .
N5 C5 N2 115.2(4) . .
N5 C5 H5A 108.5 . .
N2 C5 H5A 108.5 . .
N5 C5 H5B 108.5 . .
N2 C5 H5B 108.5 . .
H5A C5 H5B 107.5 . .
N4 C6 N7 113.3(4) . .
N4 C6 H6A 108.9 . .
N7 C6 H6A 108.9 . .
N4 C6 H6B 108.9 . .
N7 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
O2 C7 N5 125.3(5) . .
O2 C7 N6 124.8(5) . .
N5 C7 N6 109.8(4) . .
N7 C8 N5 114.9(4) . .
N7 C8 C9 103.0(4) . .
N5 C8 C9 103.2(4) . .
N7 C8 H8 111.7 . .
N5 C8 H8 111.7 . .
C9 C8 H8 111.7 . .
N8 C9 N6 114.9(4) . .
N8 C9 C8 102.3(4) . .
N6 C9 C8 103.0(4) . .
N8 C9 H9 112.0 . .
N6 C9 H9 112.0 . .
C8 C9 H9 112.0 . .
O9 C10 N7 125.4(5) . .
O9 C10 N8 125.8(5) . .
N7 C10 N8 108.7(4) . .
N6 C11 N9 113.9(4) . .
N6 C11 H11A 108.8 . .
N9 C11 H11A 108.8 . .
N6 C11 H11B 108.8 . .
N9 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
N11 C12 N8 113.9(4) . .
N11 C12 H12A 108.8 . .
N8 C12 H12A 108.8 . .
N11 C12 H12B 108.8 . .
N8 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
O3 C13 N9 125.9(5) . .
O3 C13 N10 125.0(5) . .
N9 C13 N10 109.1(4) . .
N11 C14 N9 114.7(4) . .
N11 C14 C15 104.2(4) . .
N9 C14 C15 102.9(4) . .
N11 C14 H14 111.5 . .
N9 C14 H14 111.5 . .
C15 C14 H14 111.5 . .
N10 C15 N12 112.3(4) . .
N10 C15 C14 103.8(4) . .
N12 C15 C14 103.0(4) . .
N10 C15 H15 112.3 . .
N12 C15 H15 112.3 . .
C14 C15 H15 112.3 . .
O10 C16 N12 127.5(5) . .
O10 C16 N11 125.6(5) . .
N12 C16 N11 106.8(4) . .
N10 C17 N13 114.4(4) . .
N10 C17 H17A 108.7 . .
N13 C17 H17A 108.7 . .
N10 C17 H17B 108.7 . .
N13 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
N12 C18 N15 111.4(4) . .
N12 C18 H18A 109.4 . .
N15 C18 H18A 109.4 . .
N12 C18 H18B 109.4 . .
N15 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
O4 C19 N13 125.7(5) . .
O4 C19 N14 125.8(5) . .
N13 C19 N14 108.5(4) . .
N13 C20 N15 113.2(4) . .
N13 C20 C21 103.8(4) . .
N15 C20 C21 103.8(4) . .
N13 C20 H20 111.8 . .
N15 C20 H20 111.8 . .
C21 C20 H20 111.8 . .
N16 C21 N14 114.5(4) . .
N16 C21 C20 103.0(4) . .
N14 C21 C20 102.5(4) . .
N16 C21 H21 112.0 . .
N14 C21 H21 112.0 . .
C20 C21 H21 112.0 . .
O11 C22 N16 126.4(5) . .
O11 C22 N15 123.8(5) . .
N16 C22 N15 109.8(4) . .
N17 C23 N14 114.2(4) . .
N17 C23 H23A 108.7 . .
N14 C23 H23A 108.7 . .
N17 C23 H23B 108.7 . .
N14 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
N19 C24 N16 113.2(4) . .
N19 C24 H24A 108.9 . .
N16 C24 H24A 108.9 . .
N19 C24 H24B 108.9 . .
N16 C24 H24B 108.9 . .
H24A C24 H24B 107.8 . .
O5 C25 N17 125.0(5) . .
O5 C25 N18 124.6(5) . .
N17 C25 N18 110.4(4) . .
N17 C26 N19 115.4(4) . .
N17 C26 C27 104.1(4) . .
N19 C26 C27 102.3(4) . .
N17 C26 H26 111.5 . .
N19 C26 H26 111.5 . .
C27 C26 H26 111.5 . .
N20 C27 N18 115.6(4) . .
N20 C27 C26 103.9(4) . .
N18 C27 C26 103.5(4) . .
N20 C27 H27 111.1 . .
N18 C27 H27 111.1 . .
C26 C27 H27 111.1 . .
O12 C28 N19 125.2(5) . .
O12 C28 N20 125.8(5) . .
N19 C28 N20 109.0(4) . .
N21 C29 N18 114.7(4) . .
N21 C29 H29A 108.6 . .
N18 C29 H29A 108.6 . .
N21 C29 H29B 108.6 . .
N18 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
N20 C30 N23 113.0(4) . .
N20 C30 H30A 109.0 . .
N23 C30 H30A 109.0 . .
N20 C30 H30B 109.0 . .
N23 C30 H30B 109.0 . .
H30A C30 H30B 107.8 . .
O6 C31 N22 124.6(5) . .
O6 C31 N21 126.5(5) . .
N22 C31 N21 108.8(4) . .
N23 C32 N21 114.1(4) . .
N23 C32 C33 103.0(4) . .
N21 C32 C33 103.0(4) . .
N23 C32 H32 112.0 . .
N21 C32 H32 112.0 . .
C33 C32 H32 112.0 . .
N22 C33 N24 114.0(4) . .
N22 C33 C32 103.4(4) . .
N24 C33 C32 102.9(4) . .
N22 C33 H33 112.0 . .
N24 C33 H33 112.0 . .
C32 C33 H33 112.0 . .
O13 C34 N23 126.2(5) . .
O13 C34 N24 125.6(4) . .
N23 C34 N24 108.2(4) . .
N25 C35 N22 112.9(4) . .
N25 C35 H35A 109.0 . .
N22 C35 H35A 109.0 . .
N25 C35 H35B 109.0 . .
N22 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
N27 C36 N24 112.9(4) . .
N27 C36 H36A 109.0 . .
N24 C36 H36A 109.0 . .
N27 C36 H36B 109.0 . .
N24 C36 H36B 109.0 . .
H36A C36 H36B 107.8 . .
O7 C37 N26 125.5(5) . .
O7 C37 N25 126.0(5) . .
N26 C37 N25 108.5(4) . .
N25 C38 N27 114.5(4) . .
N25 C38 C39 103.2(4) . .
N27 C38 C39 103.1(4) . .
N25 C38 H38 111.8 . .
N27 C38 H38 111.8 . .
C39 C38 H38 111.8 . .
N28 C39 N26 114.6(4) . .
N28 C39 C38 103.5(4) . .
N26 C39 C38 104.0(4) . .
N28 C39 H39 111.4 . .
N26 C39 H39 111.4 . .
C38 C39 H39 111.4 . .
O14 C40 N28 125.6(5) . .
O14 C40 N27 125.1(5) . .
N28 C40 N27 109.3(4) . .
N26 C41 N1 113.5(4) . .
N26 C41 H41A 108.9 . .
N1 C41 H41A 108.9 . .
N26 C41 H41B 108.9 . .
N1 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
N3 C42 N28 113.7(4) . .
N3 C42 H42A 108.8 . .
N28 C42 H42A 108.8 . .
N3 C42 H42B 108.8 . .
N28 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
C1 N1 C41 123.9(4) . .
C1 N1 C2 112.0(4) . .
C41 N1 C2 122.9(4) . .
C1 N2 C3 112.5(4) . .
C1 N2 C5 121.7(4) . .
C3 N2 C5 122.1(4) . .
C4 N3 C42 122.2(4) . .
C4 N3 C2 111.4(4) . .
C42 N3 C2 123.7(4) . .
C4 N4 C3 113.2(4) . .
C4 N4 C6 123.2(4) . .
C3 N4 C6 122.8(4) . .
C7 N5 C5 123.3(4) . .
C7 N5 C8 112.0(4) . .
C5 N5 C8 123.3(4) . .
C7 N6 C11 123.3(4) . .
C7 N6 C9 111.5(4) . .
C11 N6 C9 122.3(4) . .
C10 N7 C6 121.7(4) . .
C10 N7 C8 112.3(4) . .
C6 N7 C8 123.4(4) . .
C10 N8 C9 113.5(4) . .
C10 N8 C12 122.6(4) . .
C9 N8 C12 123.7(4) . .
C13 N9 C11 123.3(4) . .
C13 N9 C14 112.6(4) . .
C11 N9 C14 122.1(4) . .
C13 N10 C17 123.0(4) . .
C13 N10 C15 111.3(4) . .
C17 N10 C15 121.1(4) . .
C16 N11 C14 112.6(4) . .
C16 N11 C12 120.6(4) . .
C14 N11 C12 122.7(4) . .
C16 N12 C18 120.8(4) . .
C16 N12 C15 112.8(4) . .
C18 N12 C15 121.3(4) . .
C19 N13 C17 123.5(4) . .
C19 N13 C20 112.4(4) . .
C17 N13 C20 123.0(4) . .
C19 N14 C23 124.0(4) . .
C19 N14 C21 112.6(4) . .
C23 N14 C21 122.9(4) . .
C22 N15 C18 121.6(4) . .
C22 N15 C20 110.6(4) . .
C18 N15 C20 122.8(4) . .
C22 N16 C24 123.0(4) . .
C22 N16 C21 112.4(4) . .
C24 N16 C21 123.7(4) . .
C25 N17 C23 123.2(4) . .
C25 N17 C26 110.5(4) . .
C23 N17 C26 123.6(4) . .
C25 N18 C29 123.9(4) . .
C25 N18 C27 110.3(4) . .
C29 N18 C27 123.2(4) . .
C28 N19 C24 124.6(4) . .
C28 N19 C26 112.1(4) . .
C24 N19 C26 122.5(4) . .
C28 N20 C30 122.0(4) . .
C28 N20 C27 112.0(4) . .
C30 N20 C27 123.8(4) . .
C31 N21 C29 122.3(4) . .
C31 N21 C32 111.3(4) . .
C29 N21 C32 124.0(4) . .
C31 N22 C33 112.8(4) . .
C31 N22 C35 122.2(4) . .
C33 N22 C35 124.3(4) . .
C34 N23 C32 112.9(4) . .
C34 N23 C30 123.5(4) . .
C32 N23 C30 123.1(4) . .
C34 N24 C36 121.4(4) . .
C34 N24 C33 112.3(4) . .
C36 N24 C33 121.3(4) . .
C37 N25 C38 113.1(4) . .
C37 N25 C35 122.4(4) . .
C38 N25 C35 122.5(4) . .
C37 N26 C41 122.6(4) . .
C37 N26 C39 110.8(4) . .
C41 N26 C39 121.8(4) . .
C40 N27 C36 122.7(4) . .
C40 N27 C38 111.5(4) . .
C36 N27 C38 122.0(4) . .
C40 N28 C42 123.1(4) . .
C40 N28 C39 112.0(4) . .
C42 N28 C39 123.0(4) . .
C1 O1 La1 160.6(4) . .
C7 O2 La1 157.4(3) . .
C25 O5 La1 153.5(3) . 2_666
C4 O8 La2 156.8(3) . .
C10 O9 La2 160.6(3) . .
C28 O12 La2 160.6(3) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W La1 2.587(4) .
O2W La1 2.532(4) .
O3W La1 2.495(4) .
O4W La1 2.538(4) .
O5W La1 2.558(4) .
O6W La1 2.572(4) .
O7W La2 2.558(4) .
O8W La2 2.581(4) .
O9W La2 2.541(4) .
O10W La2 2.594(4) .
O11W La2 2.517(4) .
O12W La2 2.577(4) .
Cl1 Zn1 2.2737(15) .
Cl2 Zn1 2.2629(17) .
Cl3 Zn1 2.2716(18) .
Cl4 Zn1 2.2771(17) .
Cl5 Zn2 2.232(2) .
Cl6 Zn2 2.2683(17) .
Cl7 Zn2 2.269(2) .
Cl8 Zn2 2.276(3) .
La1 O1 2.530(3) .
La1 O2 2.571(3) .
La1 O5 2.577(3) 2_666
La2 O12 2.523(3) 2
La2 O9 2.529(3) .
La2 O8 2.540(4) .
C1 O1 1.240(6) .
C1 N1 1.358(6) .
C1 N2 1.366(6) .
C2 N1 1.451(6) .
C2 N3 1.464(6) .
C2 C3 1.556(7) .
C2 H2 0.9900 .
C3 N4 1.443(6) .
C3 N2 1.446(6) .
C3 H3 0.9900 .
C4 O8 1.240(6) .
C4 N3 1.363(6) .
C4 N4 1.364(6) .
C5 N5 1.419(6) .
C5 N2 1.449(6) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.445(6) .
C6 N7 1.455(6) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.242(6) .
C7 N5 1.363(6) .
C7 N6 1.369(7) .
C8 N7 1.456(6) .
C8 N5 1.474(6) .
C8 C9 1.561(7) .
C8 H8 0.9900 .
C9 N8 1.429(6) .
C9 N6 1.485(6) .
C9 H9 0.9900 .
C10 O9 1.250(6) .
C10 N7 1.342(6) .
C10 N8 1.360(6) .
C11 N6 1.431(6) .
C11 N9 1.449(6) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.446(6) .
C12 N8 1.459(6) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.239(6) .
C13 N9 1.347(6) .
C13 N10 1.362(6) .
C14 N11 1.436(6) .
C14 N9 1.457(6) .
C14 C15 1.533(7) .
C14 H14 0.9900 .
C15 N10 1.460(6) .
C15 N12 1.462(6) .
C15 H15 0.9900 .
C16 O10 1.204(6) .
C16 N12 1.367(6) .
C16 N11 1.393(6) .
C17 N10 1.440(6) .
C17 N13 1.450(6) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N12 1.447(6) .
C18 N15 1.451(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.224(6) .
C19 N13 1.358(6) .
C19 N14 1.368(7) .
C20 N13 1.458(6) .
C20 N15 1.466(6) .
C20 C21 1.545(7) .
C20 H20 0.9900 .
C21 N16 1.454(6) .
C21 N14 1.465(6) .
C21 H21 0.9900 .
C22 O11 1.238(6) .
C22 N16 1.351(7) .
C22 N15 1.370(7) .
C23 N17 1.439(6) .
C23 N14 1.440(6) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N19 1.450(6) .
C24 N16 1.449(6) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.236(6) .
C25 N17 1.360(6) .
C25 N18 1.366(6) .
C26 N17 1.450(6) .
C26 N19 1.479(6) .
C26 C27 1.544(7) .
C26 H26 0.9900 .
C27 N20 1.454(6) .
C27 N18 1.459(6) .
C27 H27 0.9900 .
C28 O12 1.234(6) .
C28 N19 1.354(6) .
C28 N20 1.362(6) .
C29 N21 1.427(6) .
C29 N18 1.432(6) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N20 1.437(6) .
C30 N23 1.474(6) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.240(6) .
C31 N22 1.357(6) .
C31 N21 1.366(6) .
C32 N23 1.459(6) .
C32 N21 1.459(6) .
C32 C33 1.546(7) .
C32 H32 0.9900 .
C33 N22 1.431(6) .
C33 N24 1.463(6) .
C33 H33 0.9900 .
C34 O13 1.237(6) .
C34 N23 1.359(6) .
C34 N24 1.367(6) .
C35 N25 1.452(6) .
C35 N22 1.457(6) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N27 1.437(6) .
C36 N24 1.453(6) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O7 1.229(6) .
C37 N26 1.369(6) .
C37 N25 1.378(6) .
C38 N25 1.436(6) .
C38 N27 1.466(6) .
C38 C39 1.544(7) .
C38 H38 0.9900 .
C39 N28 1.466(6) .
C39 N26 1.473(6) .
C39 H39 0.9900 .
C40 O14 1.229(6) .
C40 N28 1.353(6) .
C40 N27 1.373(6) .
C41 N26 1.434(6) .
C41 N1 1.447(6) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N3 1.442(6) .
C42 N28 1.444(6) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
O5 La1 2.577(3) 2_666
O12 La2 2.523(3) 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 -0.270 0.000 0.685 1176 487 ' '
2 0.233 0.264 0.254 179 71 ' '
3 0.766 0.736 0.746 179 66 ' '
