#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:16:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180420 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208935.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_7208935
loop_
_publ_author_name
'Qin, Xiao'
'Ni, Xin-Long'
'Hu, Jing-Xu'
'Chen, Kai'
'Zhang, Yun-Qian'
'Redshaw, Carl'
'Zhu, Qian-Jiang'
'Xue, Sai-Feng'
'Tao, Zhu'
_publ_section_title
;
 Macrocycle-based metal ion complexation: a study of the lanthanide
 contraction effect towards hexacyclohexanocucurbit[6]uil
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              738
_journal_paper_doi               10.1039/c2ce26225h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C120 H212 La4 N60 O94'
_chemical_formula_weight         4555.14
_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                104.420(4)
_cell_angle_beta                 95.910(4)
_cell_angle_gamma                119.074(4)
_cell_formula_units_Z            1
_cell_length_a                   15.5568(18)
_cell_length_b                   15.6496(19)
_cell_length_c                   21.030(2)
_cell_measurement_temperature    223(2)
_cell_volume                     4179.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44452
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.8667
_exptl_absorpt_correction_T_min  0.7969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         4.390
_refine_diff_density_min         -2.989
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         15836
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0765
_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)+(0.0568P)²+55.9995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                13639
_reflns_number_total             15836
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26225h.txt
_cod_data_source_block           p9
_cod_original_cell_volume        4179.4(8)
_cod_database_code               7208935
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
N27 N -0.6065(7) -0.0076(7) 0.1321(5) 0.051(2) Uani 1 1 d .
N28 N -0.0637(13) 0.8529(11) 0.0816(6) 0.084(4) Uani 1 1 d .
N29 N 0.6150(6) 0.4353(5) 0.4010(3) 0.0427(19) Uani 1 1 d D
N30 N 0.5818(5) 0.6846(7) 0.1400(5) 0.095(5) Uani 1 1 d D
O19 O -0.5334(7) -0.0045(8) 0.1636(5) 0.079(3) Uani 1 1 d .
O20 O -0.6429(10) 0.0362(10) 0.1588(6) 0.106(4) Uani 1 1 d .
O21 O -0.6439(12) -0.0588(11) 0.0708(6) 0.128(5) Uani 1 1 d .
O22 O -0.1258(8) 0.8087(8) 0.1100(5) 0.076(3) Uani 1 1 d .
O23 O 0.0232(8) 0.9379(9) 0.1066(7) 0.121(5) Uani 1 1 d .
O24 O -0.0892(17) 0.8161(14) 0.0166(6) 0.198(9) Uani 1 1 d .
O25 O 0.6200(7) 0.4151(6) 0.4546(3) 0.067(2) Uani 1 1 d D
O26 O 0.6217(7) 0.3803(7) 0.3497(3) 0.078(3) Uani 1 1 d D
O27 O 0.6005(9) 0.5068(6) 0.3999(6) 0.113(5) Uani 1 1 d D
O28 O 0.5988(7) 0.7502(7) 0.1953(5) 0.081(3) Uani 1 1 d D
O29 O 0.5662(13) 0.7094(11) 0.0899(6) 0.222(12) Uani 1 1 d D
O30 O 0.5821(9) 0.6054(10) 0.1411(10) 0.154(7) Uani 1 1 d D
N25 N 0.1513(5) 0.6340(6) 0.2877(3) 0.0305(15) Uani 1 1 d .
N26 N 0.1988(6) 0.8725(5) 0.5920(4) 0.0323(16) Uani 1 1 d .
O1W O 0.0978(5) 0.5282(5) 0.1228(3) 0.0423(15) Uani 1 1 d .
O2W O 0.0604(4) 0.5226(4) 0.3852(3) 0.0315(12) Uani 1 1 d .
O3W O 0.1352(5) 0.4215(5) 0.0101(3) 0.0368(14) Uani 1 1 d .
O4W O 0.0220(5) 0.6079(5) 0.5117(3) 0.0404(15) Uani 1 1 d .
O5W O 0.2198(5) 0.6228(5) 0.5366(3) 0.0399(15) Uani 1 1 d .
O6W O 0.1178(5) 0.6730(6) 0.0352(3) 0.0510(19) Uani 1 1 d .
O7W O 0.3879(6) 0.7758(6) 0.0623(4) 0.062(2) Uani 1 1 d .
O8W O 0.3521(6) 0.5649(7) 0.0176(3) 0.065(2) Uani 1 1 d .
O13 O 0.1874(5) 0.7065(4) 0.3461(3) 0.0333(13) Uani 1 1 d .
O14 O 0.0772(6) 0.6158(6) 0.2473(4) 0.060(2) Uani 1 1 d .
O15 O 0.1970(7) 0.5908(8) 0.2731(4) 0.077(3) Uani 1 1 d .
O16 O 0.2612(4) 0.8423(5) 0.5884(3) 0.0367(14) Uani 1 1 d .
O17 O 0.1282(4) 0.8331(5) 0.5392(3) 0.0358(13) Uani 1 1 d .
O18 O 0.2078(6) 0.9369(5) 0.6440(4) 0.0530(19) Uani 1 1 d .
La1 La 0.17061(3) 0.70718(3) 0.46295(2) 0.02140(12) Uani 1 1 d .
La2 La 0.23286(3) 0.61458(4) 0.06596(2) 0.02595(13) Uani 1 1 d .
C1 C 0.3842(5) 0.7081(5) 0.4024(3) 0.0187(14) Uani 1 1 d .
C2 C 0.4676(5) 0.6634(5) 0.3262(4) 0.0184(14) Uani 1 1 d .
C3 C 0.4920(5) 0.7764(6) 0.3346(4) 0.0198(14) Uani 1 1 d .
C4 C 0.3994(5) 0.6663(5) 0.2223(4) 0.0187(14) Uani 1 1 d .
C5 C 0.4575(5) 0.8961(5) 0.4203(4) 0.0207(15) Uani 1 1 d .
H5A H 0.5280 0.9488 0.4240 0.025 Uiso 1 1 calc R
H5B H 0.4510 0.9004 0.4667 0.025 Uiso 1 1 calc R
C6 C 0.4475(5) 0.8472(5) 0.2470(4) 0.0188(14) Uani 1 1 d .
H6A H 0.4356 0.8272 0.1974 0.023 Uiso 1 1 calc R
H6B H 0.5163 0.9093 0.2675 0.023 Uiso 1 1 calc R
C7 C 0.3076(5) 0.9097(5) 0.4104(3) 0.0173(14) Uani 1 1 d .
C8 C 0.3952(5) 0.9552(5) 0.3292(3) 0.0156(13) Uani 1 1 d .
C9 C 0.2981(5) 0.9622(5) 0.3166(3) 0.0151(13) Uani 1 1 d .
C10 C 0.2832(5) 0.8333(5) 0.2225(3) 0.0157(13) Uani 1 1 d .
C11 C 0.1615(5) 0.9272(5) 0.3850(3) 0.0176(13) Uani 1 1 d .
H11A H 0.1605 0.9264 0.4313 0.021 Uiso 1 1 calc R
H11B H 0.1641 0.9903 0.3830 0.021 Uiso 1 1 calc R
C12 C 0.1497(5) 0.8736(6) 0.2080(3) 0.0172(14) Uani 1 1 d .
H12A H 0.1609 0.9434 0.2174 0.021 Uiso 1 1 calc R
H12B H 0.1474 0.8473 0.1600 0.021 Uiso 1 1 calc R
C13 C 0.0090(5) 0.7501(5) 0.3550(3) 0.0181(14) Uani 1 1 d .
C14 C 0.0157(5) 0.8355(5) 0.2762(3) 0.0163(13) Uani 1 1 d .
C15 C -0.0949(5) 0.7362(5) 0.2577(3) 0.0148(13) Uani 1 1 d .
C16 C -0.0200(5) 0.7154(5) 0.1695(3) 0.0170(14) Uani 1 1 d .
C17 C -0.1701(5) 0.6046(5) 0.3208(4) 0.0205(14) Uani 1 1 d .
H17A H -0.1503 0.6071 0.3673 0.025 Uiso 1 1 calc R
H17B H -0.2284 0.6135 0.3174 0.025 Uiso 1 1 calc R
C18 C -0.2016(5) 0.5829(5) 0.1452(3) 0.0184(14) Uani 1 1 d .
H18A H -0.2562 0.5958 0.1520 0.022 Uiso 1 1 calc R
H18B H -0.1982 0.5762 0.0980 0.022 Uiso 1 1 calc R
C19 C -0.1933(5) 0.4338(6) 0.2995(4) 0.0240(16) Uani 1 1 d .
C20 C -0.2758(5) 0.4516(6) 0.2077(4) 0.0209(15) Uani 1 1 d .
C21 C -0.3002(5) 0.3367(6) 0.1883(4) 0.0218(15) Uani 1 1 d .
C22 C -0.2191(5) 0.4121(6) 0.1116(4) 0.0210(15) Uani 1 1 d .
C23 C -0.2634(6) 0.2449(6) 0.2638(4) 0.0261(16) Uani 1 1 d .
H23A H -0.2573 0.2574 0.3125 0.031 Uiso 1 1 calc R
H23B H -0.3328 0.1864 0.2391 0.031 Uiso 1 1 calc R
C24 C -0.2539(6) 0.2350(6) 0.0956(4) 0.0253(16) Uani 1 1 d .
H24A H -0.3220 0.1736 0.0866 0.030 Uiso 1 1 calc R
H24B H -0.2405 0.2391 0.0516 0.030 Uiso 1 1 calc R
C25 C -0.1098(6) 0.2411(5) 0.2920(4) 0.0227(15) Uani 1 1 d .
C26 C -0.2003(6) 0.1589(5) 0.1756(4) 0.0212(15) Uani 1 1 d .
C27 C -0.1028(5) 0.1500(6) 0.1872(4) 0.0213(15) Uani 1 1 d .
C28 C -0.0889(6) 0.2499(6) 0.1178(3) 0.0211(15) Uani 1 1 d .
C29 C 0.0309(5) 0.2110(6) 0.2986(4) 0.0214(15) Uani 1 1 d .
H29A H 0.0303 0.2251 0.3466 0.026 Uiso 1 1 calc R
H29B H 0.0267 0.1443 0.2822 0.026 Uiso 1 1 calc R
C30 C 0.0448(5) 0.2109(6) 0.1293(4) 0.0219(15) Uani 1 1 d .
H30A H 0.0346 0.1417 0.1205 0.026 Uiso 1 1 calc R
H30B H 0.0490 0.2259 0.0867 0.026 Uiso 1 1 calc R
C31 C 0.1845(6) 0.3869(6) 0.3433(4) 0.0224(15) Uani 1 1 d .
C32 C 0.1774(5) 0.2761(5) 0.2425(3) 0.0191(14) Uani 1 1 d .
C33 C 0.2890(5) 0.3773(5) 0.2726(3) 0.0184(14) Uani 1 1 d .
C34 C 0.2159(6) 0.3673(6) 0.1653(4) 0.0247(16) Uani 1 1 d .
C35 C 0.3604(5) 0.5342(5) 0.3837(4) 0.0231(15) Uani 1 1 d .
H35A H 0.4171 0.5235 0.3917 0.028 Uiso 1 1 calc R
H35B H 0.3385 0.5414 0.4258 0.028 Uiso 1 1 calc R
C36 C 0.3957(5) 0.5053(5) 0.2163(4) 0.0212(15) Uani 1 1 d .
H36A H 0.3941 0.5010 0.1688 0.025 Uiso 1 1 calc R
H36B H 0.4532 0.5006 0.2345 0.025 Uiso 1 1 calc R
C37 C 0.5631(6) 0.6628(6) 0.3476(4) 0.0252(16) Uani 1 1 d .
H37A H 0.6023 0.6762 0.3138 0.030 Uiso 1 1 calc R
H37B H 0.5441 0.5939 0.3491 0.030 Uiso 1 1 calc R
C38 C 0.6292(6) 0.7447(6) 0.4171(4) 0.0333(19) Uani 1 1 d .
H38A H 0.6916 0.7440 0.4282 0.040 Uiso 1 1 calc R
H38B H 0.5924 0.7267 0.4514 0.040 Uiso 1 1 calc R
C39 C 0.6587(6) 0.8556(6) 0.4204(4) 0.0289(17) Uani 1 1 d .
H39A H 0.6411 0.8864 0.4595 0.035 Uiso 1 1 calc R
H39B H 0.7327 0.8986 0.4278 0.035 Uiso 1 1 calc R
C40 C 0.6058(5) 0.8574(6) 0.3563(4) 0.0240(15) Uani 1 1 d .
H40A H 0.6163 0.9267 0.3645 0.029 Uiso 1 1 calc R
H40B H 0.6361 0.8438 0.3194 0.029 Uiso 1 1 calc R
C41 C 0.4934(5) 1.0582(5) 0.3407(4) 0.0261(16) Uani 1 1 d .
H41A H 0.4956 1.0733 0.2982 0.031 Uiso 1 1 calc R
H41B H 0.5522 1.0526 0.3541 0.031 Uiso 1 1 calc R
C42 C 0.4998(7) 1.1478(6) 0.3967(5) 0.040(2) Uani 1 1 d .
H42A H 0.5089 1.1379 0.4406 0.048 Uiso 1 1 calc R
H42B H 0.5598 1.2138 0.3998 0.048 Uiso 1 1 calc R
C43 C 0.4070(6) 1.1542(6) 0.3839(4) 0.0317(18) Uani 1 1 d .
H43A H 0.4279 1.2228 0.3809 0.038 Uiso 1 1 calc R
H43B H 0.3782 1.1490 0.4230 0.038 Uiso 1 1 calc R
C44 C 0.3245(6) 1.0718(5) 0.3201(4) 0.0211(15) Uani 1 1 d .
H44A H 0.3475 1.0855 0.2801 0.025 Uiso 1 1 calc R
H44B H 0.2632 1.0753 0.3194 0.025 Uiso 1 1 calc R
C45 C 0.0131(6) 0.9342(6) 0.2832(4) 0.0210(15) Uani 1 1 d .
H45A H 0.0830 0.9947 0.2968 0.025 Uiso 1 1 calc R
H45B H -0.0216 0.9280 0.2391 0.025 Uiso 1 1 calc R
C46 C -0.0422(6) 0.9502(6) 0.3358(4) 0.0283(17) Uani 1 1 d .
H46A H -0.0518 1.0071 0.3343 0.034 Uiso 1 1 calc R
H46B H 0.0005 0.9712 0.3811 0.034 Uiso 1 1 calc R
C47 C -0.1469(6) 0.8524(6) 0.3250(4) 0.0274(16) Uani 1 1 d .
H47A H -0.1451 0.8286 0.3637 0.033 Uiso 1 1 calc R
H47B H -0.1989 0.8706 0.3237 0.033 Uiso 1 1 calc R
C48 C -0.1766(6) 0.7644(6) 0.2599(4) 0.0223(15) Uani 1 1 d .
H48A H -0.1858 0.7851 0.2207 0.027 Uiso 1 1 calc R
H48B H -0.2417 0.7030 0.2567 0.027 Uiso 1 1 calc R
C49 C -0.3720(5) 0.4552(6) 0.2065(4) 0.0232(15) Uani 1 1 d .
H49A H -0.3544 0.5272 0.2167 0.028 Uiso 1 1 calc R
H49B H -0.4028 0.4299 0.2414 0.028 Uiso 1 1 calc R
C50 C -0.4487(6) 0.3872(7) 0.1360(4) 0.0297(17) Uani 1 1 d .
H50A H -0.4216 0.4188 0.1022 0.036 Uiso 1 1 calc R
H50B H -0.5127 0.3847 0.1373 0.036 Uiso 1 1 calc R
C51 C -0.4703(6) 0.2754(7) 0.1143(5) 0.039(2) Uani 1 1 d .
H51A H -0.5438 0.2263 0.1047 0.047 Uiso 1 1 calc R
H51B H -0.4503 0.2613 0.0721 0.047 Uiso 1 1 calc R
C52 C -0.4153(6) 0.2564(6) 0.1669(5) 0.0309(18) Uani 1 1 d .
H52A H -0.4276 0.1864 0.1482 0.037 Uiso 1 1 calc R
H52B H -0.4423 0.2602 0.2069 0.037 Uiso 1 1 calc R
C53 C -0.2989(6) 0.0528(6) 0.1457(5) 0.0309(18) Uani 1 1 d .
H53A H -0.3573 0.0613 0.1452 0.037 Uiso 1 1 calc R
H53B H -0.3028 0.0187 0.0986 0.037 Uiso 1 1 calc R
C54 C -0.3033(7) -0.0148(7) 0.1877(6) 0.042(2) Uani 1 1 d .
H54A H -0.3667 -0.0832 0.1674 0.051 Uiso 1 1 calc R
H54B H -0.3045 0.0173 0.2338 0.051 Uiso 1 1 calc R
C55 C -0.2117(7) -0.0295(7) 0.1923(5) 0.041(2) Uani 1 1 d .
H55A H -0.1801 -0.0117 0.2402 0.050 Uiso 1 1 calc R
H55B H -0.2366 -0.1030 0.1688 0.050 Uiso 1 1 calc R
C56 C -0.1321(6) 0.0365(6) 0.1614(4) 0.0276(16) Uani 1 1 d .
H56A H -0.1585 0.0082 0.1117 0.033 Uiso 1 1 calc R
H56B H -0.0712 0.0334 0.1726 0.033 Uiso 1 1 calc R
C57 C 0.1777(6) 0.1757(6) 0.2292(4) 0.0248(16) Uani 1 1 d .
H57A H 0.1925 0.1664 0.2725 0.030 Uiso 1 1 calc R
H57B H 0.1103 0.1160 0.2017 0.030 Uiso 1 1 calc R
C58 C 0.2579(6) 0.1807(6) 0.1919(4) 0.0301(17) Uani 1 1 d .
H58A H 0.2428 0.1905 0.1488 0.036 Uiso 1 1 calc R
H58B H 0.2548 0.1145 0.1813 0.036 Uiso 1 1 calc R
C59 C 0.3654(6) 0.2693(6) 0.2340(4) 0.0300(17) Uani 1 1 d .
H59A H 0.4025 0.3042 0.2043 0.036 Uiso 1 1 calc R
H59B H 0.4015 0.2401 0.2520 0.036 Uiso 1 1 calc R
C60 C 0.3663(6) 0.3505(6) 0.2937(4) 0.0238(16) Uani 1 1 d .
H60A H 0.3510 0.3230 0.3309 0.029 Uiso 1 1 calc R
H60B H 0.4345 0.4139 0.3107 0.029 Uiso 1 1 calc R
N1 N 0.3981(5) 0.6316(4) 0.3701(3) 0.0203(12) Uani 1 1 d .
N2 N 0.4399(4) 0.7941(4) 0.3854(3) 0.0175(12) Uani 1 1 d .
N3 N 0.4140(5) 0.6062(5) 0.2545(3) 0.0214(13) Uani 1 1 d .
N4 N 0.4424(4) 0.7634(4) 0.2675(3) 0.0177(12) Uani 1 1 d .
N5 N 0.3898(4) 0.9221(4) 0.3885(3) 0.0158(11) Uani 1 1 d .
N6 N 0.2536(4) 0.9335(5) 0.3720(3) 0.0188(12) Uani 1 1 d .
N7 N 0.3739(4) 0.8728(4) 0.2667(3) 0.0154(11) Uani 1 1 d .
N8 N 0.2359(4) 0.8823(4) 0.2499(3) 0.0157(11) Uani 1 1 d .
N9 N 0.0673(4) 0.8378(4) 0.3386(3) 0.0177(12) Uani 1 1 d .
N10 N -0.0859(4) 0.6919(5) 0.3101(3) 0.0191(12) Uani 1 1 d .
N11 N 0.0529(4) 0.8073(5) 0.2180(3) 0.0185(12) Uani 1 1 d .
N12 N -0.1062(4) 0.6720(4) 0.1901(3) 0.0161(11) Uani 1 1 d .
N13 N -0.2029(5) 0.5031(4) 0.2746(3) 0.0191(12) Uani 1 1 d .
N14 N -0.2485(5) 0.3369(5) 0.2500(3) 0.0231(13) Uani 1 1 d .
N15 N -0.2279(4) 0.4857(4) 0.1544(3) 0.0174(12) Uani 1 1 d .
N16 N -0.2530(5) 0.3280(5) 0.1326(3) 0.0214(13) Uani 1 1 d .
N17 N -0.1924(5) 0.2164(5) 0.2449(3) 0.0240(13) Uani 1 1 d .
N18 N -0.0586(4) 0.2006(5) 0.2607(3) 0.0217(13) Uani 1 1 d .
N19 N -0.1792(5) 0.2218(5) 0.1320(3) 0.0214(12) Uani 1 1 d .
N20 N -0.0443(4) 0.2087(5) 0.1484(3) 0.0153(11) Uani 1 1 d .
N21 N 0.1269(5) 0.2916(5) 0.2943(3) 0.0217(13) Uani 1 1 d .
N22 N 0.2768(4) 0.4423(4) 0.3305(3) 0.0191(12) Uani 1 1 d .
N23 N 0.1412(5) 0.2872(5) 0.1803(3) 0.0214(13) Uani 1 1 d .
N24 N 0.3031(5) 0.4175(5) 0.2173(3) 0.0216(13) Uani 1 1 d .
O1 O 0.3318(4) 0.7029(4) 0.4439(2) 0.0224(11) Uani 1 1 d .
O2 O 0.2886(4) 0.8859(4) 0.4620(2) 0.0202(10) Uani 1 1 d .
O3 O 0.0355(4) 0.7299(4) 0.4038(3) 0.0262(12) Uani 1 1 d .
O4 O -0.1443(4) 0.4546(4) 0.3557(3) 0.0266(11) Uani 1 1 d .
O5 O -0.0860(4) 0.2898(4) 0.3525(3) 0.0292(12) Uani 1 1 d .
O6 O 0.1587(4) 0.4190(4) 0.3928(3) 0.0284(12) Uani 1 1 d .
O7 O 0.3552(4) 0.6365(4) 0.1623(3) 0.0239(11) Uani 1 1 d .
O8 O 0.2489(4) 0.7646(4) 0.1661(2) 0.0229(11) Uani 1 1 d .
O9 O -0.0098(4) 0.6788(4) 0.1139(2) 0.0234(11) Uani 1 1 d .
O10 O -0.1861(4) 0.4189(4) 0.0605(3) 0.0241(11) Uani 1 1 d .
O11 O -0.0529(4) 0.3040(4) 0.0810(3) 0.0298(12) Uani 1 1 d .
O12 O 0.2079(5) 0.3894(5) 0.1149(3) 0.0403(15) 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'
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
O20 N27 O19 121.7(12) . .
O20 N27 O21 118.1(13) . .
O19 N27 O21 120.1(12) . .
O22 N28 O23 129.3(13) . .
O22 N28 O24 117.1(17) . .
O23 N28 O24 113.3(15) . .
O26 N29 O25 118.0(7) . .
O26 N29 O27 122.7(9) . .
O25 N29 O27 119.3(8) . .
O28 N30 O30 118.2(13) . .
O28 N30 O29 112.9(12) . .
O30 N30 O29 128.9(14) . .
O15 N25 O14 122.1(8) . .
O15 N25 O13 118.0(7) . .
O14 N25 O13 119.6(7) . .
O18 N26 O17 122.3(8) . .
O18 N26 O16 121.9(8) . .
O17 N26 O16 115.8(6) . .
O18 N26 La1 178.3(6) . .
O17 N26 La1 57.0(4) . .
O16 N26 La1 58.8(4) . .
N25 O13 La1 133.7(5) . .
N26 O16 La1 97.0(4) . .
N26 O17 La1 99.2(5) . .
O2W La1 O13 73.18(19) . .
O2W La1 O2 141.24(17) . .
O13 La1 O2 68.07(17) . .
O2W La1 O5W 81.7(2) . .
O13 La1 O5W 129.8(2) . .
O2 La1 O5W 124.01(18) . .
O2W La1 O3 84.27(18) . .
O13 La1 O3 70.13(19) . .
O2 La1 O3 82.80(16) . .
O5W La1 O3 149.57(19) . .
O2W La1 O4W 70.6(2) . .
O13 La1 O4W 134.36(19) . .
O2 La1 O4W 141.21(19) . .
O5W La1 O4W 70.4(2) . .
O3 La1 O4W 79.46(19) . .
O2W La1 O17 131.92(19) . .
O13 La1 O17 121.37(19) . .
O2 La1 O17 72.13(17) . .
O5W La1 O17 107.8(2) . .
O3 La1 O17 63.65(18) . .
O4W La1 O17 69.1(2) . .
O2W La1 O1 89.55(17) . .
O13 La1 O1 69.64(18) . .
O2 La1 O1 77.28(16) . .
O5W La1 O1 67.47(18) . .
O3 La1 O1 139.37(16) . .
O4W La1 O1 135.52(19) . .
O17 La1 O1 138.16(17) . .
O2W La1 O16 148.89(19) . .
O13 La1 O16 136.89(19) . .
O2 La1 O16 69.37(17) . .
O5W La1 O16 71.7(2) . .
O3 La1 O16 110.90(19) . .
O4W La1 O16 85.24(19) . .
O17 La1 O16 48.04(18) . .
O1 La1 O16 94.70(17) . .
O2W La1 N26 145.95(18) . .
O13 La1 N26 133.62(18) . .
O2 La1 N26 69.41(16) . .
O5W La1 N26 89.6(2) . .
O3 La1 N26 87.11(19) . .
O4W La1 N26 75.46(19) . .
O17 La1 N26 23.78(19) . .
O1 La1 N26 117.36(18) . .
O16 La1 N26 24.28(19) . .
O7 La2 O6W 142.9(2) . .
O7 La2 O3W 100.19(18) . .
O6W La2 O3W 106.7(2) . .
O7 La2 O1W 86.8(2) . .
O6W La2 O1W 79.7(2) . .
O3W La2 O1W 69.0(2) . .
O7 La2 O7W 82.6(2) . .
O6W La2 O7W 92.4(3) . .
O3W La2 O7W 139.9(2) . .
O1W La2 O7W 150.5(2) . .
O7 La2 O10 146.17(17) . 2_565
O6W La2 O10 67.49(18) . 2_565
O3W La2 O10 74.42(17) . 2_565
O1W La2 O10 120.19(19) . 2_565
O7W La2 O10 81.5(2) . 2_565
O7 La2 O8W 72.3(2) . .
O6W La2 O8W 140.2(2) . .
O3W La2 O8W 72.1(3) . .
O1W La2 O8W 131.3(3) . .
O7W La2 O8W 70.8(3) . .
O10 La2 O8W 74.3(2) 2_565 .
O7 La2 O8 76.52(16) . .
O6W La2 O8 66.61(19) . .
O3W La2 O8 142.94(18) . .
O1W La2 O8 73.91(18) . .
O7W La2 O8 76.9(2) . .
O10 La2 O8 127.73(16) 2_565 .
O8W La2 O8 137.3(2) . .
O1 C1 N1 125.2(6) . .
O1 C1 N2 124.7(7) . .
N1 C1 N2 110.0(6) . .
N3 C2 N1 111.5(6) . .
N3 C2 C37 114.1(6) . .
N1 C2 C37 112.8(6) . .
N3 C2 C3 102.8(5) . .
N1 C2 C3 102.7(5) . .
C37 C2 C3 111.9(6) . .
N4 C3 N2 112.1(5) . .
N4 C3 C40 112.7(6) . .
N2 C3 C40 112.9(6) . .
N4 C3 C2 102.6(5) . .
N2 C3 C2 102.7(5) . .
C40 C3 C2 113.0(5) . .
O7 C4 N4 125.7(6) . .
O7 C4 N3 125.4(7) . .
N4 C4 N3 108.9(6) . .
N2 C5 N5 115.7(6) . .
N2 C5 H5A 108.3 . .
N5 C5 H5A 108.3 . .
N2 C5 H5B 108.3 . .
N5 C5 H5B 108.3 . .
H5A C5 H5B 107.4 . .
N4 C6 N7 113.0(5) . .
N4 C6 H6A 109.0 . .
N7 C6 H6A 109.0 . .
N4 C6 H6B 109.0 . .
N7 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
O2 C7 N6 125.2(7) . .
O2 C7 N5 124.0(6) . .
N6 C7 N5 110.6(6) . .
N5 C8 N7 112.4(5) . .
N5 C8 C41 113.1(6) . .
N7 C8 C41 112.8(6) . .
N5 C8 C9 102.9(5) . .
N7 C8 C9 102.2(5) . .
C41 C8 C9 112.5(5) . .
N8 C9 N6 112.3(5) . .
N8 C9 C44 113.6(5) . .
N6 C9 C44 111.7(6) . .
N8 C9 C8 103.6(5) . .
N6 C9 C8 102.5(5) . .
C44 C9 C8 112.4(5) . .
O8 C10 N7 125.4(6) . .
O8 C10 N8 125.4(6) . .
N7 C10 N8 109.3(6) . .
N9 C11 N6 115.4(6) . .
N9 C11 H11A 108.4 . .
N6 C11 H11A 108.4 . .
N9 C11 H11B 108.4 . .
N6 C11 H11B 108.4 . .
H11A C11 H11B 107.5 . .
N11 C12 N8 114.7(5) . .
N11 C12 H12A 108.6 . .
N8 C12 H12A 108.6 . .
N11 C12 H12B 108.6 . .
N8 C12 H12B 108.6 . .
H12A C12 H12B 107.6 . .
O3 C13 N10 125.4(6) . .
O3 C13 N9 126.1(6) . .
N10 C13 N9 108.4(6) . .
N9 C14 N11 112.6(5) . .
N9 C14 C45 113.8(6) . .
N11 C14 C45 112.3(5) . .
N9 C14 C15 103.6(5) . .
N11 C14 C15 101.9(5) . .
C45 C14 C15 111.7(5) . .
N12 C15 N10 112.3(5) . .
N12 C15 C48 113.3(5) . .
N10 C15 C48 112.4(5) . .
N12 C15 C14 103.5(5) . .
N10 C15 C14 102.3(5) . .
C48 C15 C14 112.1(5) . .
O9 C16 N12 125.1(6) . .
O9 C16 N11 124.7(6) . .
N12 C16 N11 110.2(6) . .
N13 C17 N10 115.8(6) . .
N13 C17 H17A 108.3 . .
N10 C17 H17A 108.3 . .
N13 C17 H17B 108.3 . .
N10 C17 H17B 108.3 . .
H17A C17 H17B 107.4 . .
N15 C18 N12 114.7(5) . .
N15 C18 H18A 108.6 . .
N12 C18 H18A 108.6 . .
N15 C18 H18B 108.6 . .
N12 C18 H18B 108.6 . .
H18A C18 H18B 107.6 . .
O4 C19 N14 125.4(7) . .
O4 C19 N13 125.8(7) . .
N14 C19 N13 108.7(6) . .
N13 C20 N15 112.6(5) . .
N13 C20 C49 114.6(6) . .
N15 C20 C49 111.8(6) . .
N13 C20 C21 102.6(5) . .
N15 C20 C21 102.4(5) . .
C49 C20 C21 111.7(6) . .
N14 C21 N16 113.1(6) . .
N14 C21 C52 112.5(6) . .
N16 C21 C52 112.3(6) . .
N14 C21 C20 103.3(6) . .
N16 C21 C20 102.8(5) . .
C52 C21 C20 112.0(6) . .
O10 C22 N15 125.5(7) . .
O10 C22 N16 125.0(7) . .
N15 C22 N16 109.5(6) . .
N17 C23 N14 113.8(6) . .
N17 C23 H23A 108.8 . .
N14 C23 H23A 108.8 . .
N17 C23 H23B 108.8 . .
N14 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
N19 C24 N16 113.3(6) . .
N19 C24 H24A 108.9 . .
N16 C24 H24A 108.9 . .
N19 C24 H24B 108.9 . .
N16 C24 H24B 108.9 . .
H24A C24 H24B 107.7 . .
O5 C25 N17 125.9(7) . .
O5 C25 N18 125.2(7) . .
N17 C25 N18 108.8(6) . .
N19 C26 N17 112.1(6) . .
N19 C26 C53 114.3(6) . .
N17 C26 C53 112.3(6) . .
N19 C26 C27 103.1(6) . .
N17 C26 C27 101.7(6) . .
C53 C26 C27 112.2(6) . .
N20 C27 N18 113.8(6) . .
N20 C27 C56 112.5(6) . .
N18 C27 C56 113.4(6) . .
N20 C27 C26 101.6(5) . .
N18 C27 C26 103.0(6) . .
C56 C27 C26 111.4(6) . .
O11 C28 N19 124.9(6) . .
O11 C28 N20 125.9(7) . .
N19 C28 N20 109.1(6) . .
N21 C29 N18 115.1(6) . .
N21 C29 H29A 108.5 . .
N18 C29 H29A 108.5 . .
N21 C29 H29B 108.5 . .
N18 C29 H29B 108.5 . .
H29A C29 H29B 107.5 . .
N23 C30 N20 114.2(6) . .
N23 C30 H30A 108.7 . .
N20 C30 H30A 108.7 . .
N23 C30 H30B 108.7 . .
N20 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
O6 C31 N21 125.3(7) . .
O6 C31 N22 124.7(7) . .
N21 C31 N22 110.1(6) . .
N21 C32 N23 112.9(6) . .
N21 C32 C57 113.2(6) . .
N23 C32 C57 112.6(6) . .
N21 C32 C33 102.6(5) . .
N23 C32 C33 102.1(5) . .
C57 C32 C33 112.5(6) . .
N24 C33 N22 112.6(5) . .
N24 C33 C60 114.3(6) . .
N22 C33 C60 113.0(6) . .
N24 C33 C32 102.5(5) . .
N22 C33 C32 102.2(5) . .
C60 C33 C32 111.1(5) . .
O12 C34 N23 126.5(7) . .
O12 C34 N24 125.5(7) . .
N23 C34 N24 108.0(6) . .
N22 C35 N1 115.5(6) . .
N22 C35 H35A 108.4 . .
N1 C35 H35A 108.4 . .
N22 C35 H35B 108.4 . .
N1 C35 H35B 108.4 . .
H35A C35 H35B 107.5 . .
N24 C36 N3 115.0(6) . .
N24 C36 H36A 108.5 . .
N3 C36 H36A 108.5 . .
N24 C36 H36B 108.5 . .
N3 C36 H36B 108.5 . .
H36A C36 H36B 107.5 . .
C2 C37 C38 111.4(6) . .
C2 C37 H37A 109.3 . .
C38 C37 H37A 109.3 . .
C2 C37 H37B 109.3 . .
C38 C37 H37B 109.3 . .
H37A C37 H37B 108.0 . .
C37 C38 C39 113.0(6) . .
C37 C38 H38A 109.0 . .
C39 C38 H38A 109.0 . .
C37 C38 H38B 109.0 . .
C39 C38 H38B 109.0 . .
H38A C38 H38B 107.8 . .
C40 C39 C38 113.0(6) . .
C40 C39 H39A 109.0 . .
C38 C39 H39A 109.0 . .
C40 C39 H39B 109.0 . .
C38 C39 H39B 109.0 . .
H39A C39 H39B 107.8 . .
C3 C40 C39 111.4(6) . .
C3 C40 H40A 109.3 . .
C39 C40 H40A 109.3 . .
C3 C40 H40B 109.3 . .
C39 C40 H40B 109.3 . .
H40A C40 H40B 108.0 . .
C8 C41 C42 110.7(7) . .
C8 C41 H41A 109.5 . .
C42 C41 H41A 109.5 . .
C8 C41 H41B 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 108.1 . .
C43 C42 C41 113.0(7) . .
C43 C42 H42A 109.0 . .
C41 C42 H42A 109.0 . .
C43 C42 H42B 109.0 . .
C41 C42 H42B 109.0 . .
H42A C42 H42B 107.8 . .
C42 C43 C44 115.0(7) . .
C42 C43 H43A 108.5 . .
C44 C43 H43A 108.5 . .
C42 C43 H43B 108.5 . .
C44 C43 H43B 108.5 . .
H43A C43 H43B 107.5 . .
C43 C44 C9 111.4(6) . .
C43 C44 H44A 109.3 . .
C9 C44 H44A 109.3 . .
C43 C44 H44B 109.3 . .
C9 C44 H44B 109.3 . .
H44A C44 H44B 108.0 . .
C46 C45 C14 110.6(6) . .
C46 C45 H45A 109.5 . .
C14 C45 H45A 109.5 . .
C46 C45 H45B 109.5 . .
C14 C45 H45B 109.5 . .
H45A C45 H45B 108.1 . .
C45 C46 C47 113.4(6) . .
C45 C46 H46A 108.9 . .
C47 C46 H46A 108.9 . .
C45 C46 H46B 108.9 . .
C47 C46 H46B 108.9 . .
H46A C46 H46B 107.7 . .
C48 C47 C46 112.6(6) . .
C48 C47 H47A 109.1 . .
C46 C47 H47A 109.1 . .
C48 C47 H47B 109.1 . .
C46 C47 H47B 109.1 . .
H47A C47 H47B 107.8 . .
C47 C48 C15 111.3(6) . .
C47 C48 H48A 109.4 . .
C15 C48 H48A 109.4 . .
C47 C48 H48B 109.4 . .
C15 C48 H48B 109.4 . .
H48A C48 H48B 108.0 . .
C20 C49 C50 110.2(6) . .
C20 C49 H49A 109.6 . .
C50 C49 H49A 109.6 . .
C20 C49 H49B 109.6 . .
C50 C49 H49B 109.6 . .
H49A C49 H49B 108.1 . .
C49 C50 C51 111.6(7) . .
C49 C50 H50A 109.3 . .
C51 C50 H50A 109.3 . .
C49 C50 H50B 109.3 . .
C51 C50 H50B 109.3 . .
H50A C50 H50B 108.0 . .
C52 C51 C50 113.8(7) . .
C52 C51 H51A 108.8 . .
C50 C51 H51A 108.8 . .
C52 C51 H51B 108.8 . .
C50 C51 H51B 108.8 . .
H51A C51 H51B 107.7 . .
C51 C52 C21 111.3(7) . .
C51 C52 H52A 109.4 . .
C21 C52 H52A 109.4 . .
C51 C52 H52B 109.4 . .
C21 C52 H52B 109.4 . .
H52A C52 H52B 108.0 . .
C54 C53 C26 110.2(7) . .
C54 C53 H53A 109.6 . .
C26 C53 H53A 109.6 . .
C54 C53 H53B 109.6 . .
C26 C53 H53B 109.6 . .
H53A C53 H53B 108.1 . .
C53 C54 C55 112.5(8) . .
C53 C54 H54A 109.1 . .
C55 C54 H54A 109.1 . .
C53 C54 H54B 109.1 . .
C55 C54 H54B 109.1 . .
H54A C54 H54B 107.8 . .
C56 C55 C54 112.9(7) . .
C56 C55 H55A 109.0 . .
C54 C55 H55A 109.0 . .
C56 C55 H55B 109.0 . .
C54 C55 H55B 109.0 . .
H55A C55 H55B 107.8 . .
C55 C56 C27 111.8(7) . .
C55 C56 H56A 109.3 . .
C27 C56 H56A 109.3 . .
C55 C56 H56B 109.3 . .
C27 C56 H56B 109.3 . .
H56A C56 H56B 107.9 . .
C58 C57 C32 109.9(6) . .
C58 C57 H57A 109.7 . .
C32 C57 H57A 109.7 . .
C58 C57 H57B 109.7 . .
C32 C57 H57B 109.7 . .
H57A C57 H57B 108.2 . .
C57 C58 C59 112.1(6) . .
C57 C58 H58A 109.2 . .
C59 C58 H58A 109.2 . .
C57 C58 H58B 109.2 . .
C59 C58 H58B 109.2 . .
H58A C58 H58B 107.9 . .
C58 C59 C60 113.0(6) . .
C58 C59 H59A 109.0 . .
C60 C59 H59A 109.0 . .
C58 C59 H59B 109.0 . .
C60 C59 H59B 109.0 . .
H59A C59 H59B 107.8 . .
C33 C60 C59 111.7(6) . .
C33 C60 H60A 109.3 . .
C59 C60 H60A 109.3 . .
C33 C60 H60B 109.3 . .
C59 C60 H60B 109.3 . .
H60A C60 H60B 107.9 . .
C1 N1 C35 124.0(6) . .
C1 N1 C2 112.0(5) . .
C35 N1 C2 123.5(6) . .
C1 N2 C5 124.2(6) . .
C1 N2 C3 112.3(6) . .
C5 N2 C3 123.0(6) . .
C4 N3 C36 121.3(6) . .
C4 N3 C2 112.3(6) . .
C36 N3 C2 125.2(6) . .
C4 N4 C6 121.7(6) . .
C4 N4 C3 113.2(5) . .
C6 N4 C3 124.7(6) . .
C7 N5 C5 120.6(6) . .
C7 N5 C8 112.1(5) . .
C5 N5 C8 127.2(6) . .
C7 N6 C11 121.8(6) . .
C7 N6 C9 111.9(6) . .
C11 N6 C9 126.2(5) . .
C10 N7 C6 121.3(6) . .
C10 N7 C8 113.1(5) . .
C6 N7 C8 124.8(6) . .
C10 N8 C12 121.0(5) . .
C10 N8 C9 111.8(5) . .
C12 N8 C9 125.1(5) . .
C13 N9 C11 122.3(6) . .
C13 N9 C14 112.4(5) . .
C11 N9 C14 124.6(6) . .
C13 N10 C17 121.6(6) . .
C13 N10 C15 112.8(5) . .
C17 N10 C15 125.0(6) . .
C16 N11 C12 122.3(6) . .
C16 N11 C14 112.3(5) . .
C12 N11 C14 124.9(6) . .
C16 N12 C18 122.7(6) . .
C16 N12 C15 111.8(5) . .
C18 N12 C15 124.7(5) . .
C19 N13 C17 119.4(6) . .
C19 N13 C20 112.3(6) . .
C17 N13 C20 125.3(6) . .
C19 N14 C21 112.4(6) . .
C19 N14 C23 121.6(6) . .
C21 N14 C23 125.4(6) . .
C22 N15 C18 123.3(6) . .
C22 N15 C20 112.4(6) . .
C18 N15 C20 124.1(6) . .
C22 N16 C21 112.3(6) . .
C22 N16 C24 122.0(6) . .
C21 N16 C24 125.1(6) . .
C25 N17 C23 121.3(7) . .
C25 N17 C26 113.6(6) . .
C23 N17 C26 125.2(6) . .
C25 N18 C29 121.5(6) . .
C25 N18 C27 112.8(6) . .
C29 N18 C27 125.7(6) . .
C28 N19 C24 121.9(6) . .
C28 N19 C26 112.3(6) . .
C24 N19 C26 124.6(6) . .
C28 N20 C27 113.9(6) . .
C28 N20 C30 118.9(6) . .
C27 N20 C30 126.2(5) . .
C31 N21 C29 122.7(6) . .
C31 N21 C32 112.8(6) . .
C29 N21 C32 124.1(6) . .
C31 N22 C35 119.9(6) . .
C31 N22 C33 111.2(6) . .
C35 N22 C33 124.5(6) . .
C34 N23 C30 119.9(6) . .
C34 N23 C32 113.0(6) . .
C30 N23 C32 125.7(6) . .
C34 N24 C36 121.3(6) . .
C34 N24 C33 113.3(6) . .
C36 N24 C33 125.2(6) . .
C1 O1 La1 142.3(4) . .
C7 O2 La1 126.0(4) . .
C13 O3 La1 144.6(5) . .
C4 O7 La2 155.6(5) . .
C10 O8 La2 158.6(5) . .
C22 O10 La2 145.2(5) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N27 O20 1.165(12) .
N27 O19 1.229(12) .
N27 O21 1.233(14) .
N28 O22 1.201(15) .
N28 O23 1.277(17) .
N28 O24 1.278(16) .
N29 O26 1.249(2) .
N29 O25 1.249(2) .
N29 O27 1.249(2) .
N30 O28 1.247(2) .
N30 O30 1.248(2) .
N30 O29 1.251(2) .
N25 O15 1.210(10) .
N25 O14 1.222(9) .
N25 O13 1.287(9) .
N26 O18 1.229(9) .
N26 O17 1.253(9) .
N26 O16 1.271(9) .
N26 La1 3.067(7) .
O1W La2 2.496(6) .
O2W La1 2.493(6) .
O3W La2 2.494(6) .
O4W La1 2.569(6) .
O5W La1 2.547(5) .
O6W La2 2.470(6) .
O7W La2 2.532(7) .
O8W La2 2.544(7) .
O13 La1 2.495(5) .
O16 La1 2.642(6) .
O17 La1 2.607(6) .
La1 O2 2.498(5) .
La1 O3 2.548(5) .
La1 O1 2.609(5) .
La2 O7 2.464(5) .
La2 O10 2.533(5) 2_565
La2 O8 2.620(5) .
C1 O1 1.246(9) .
C1 N1 1.348(9) .
C1 N2 1.364(9) .
C2 N3 1.454(9) .
C2 N1 1.475(9) .
C2 C37 1.513(9) .
C2 C3 1.575(9) .
C3 N4 1.453(9) .
C3 N2 1.458(9) .
C3 C40 1.520(10) .
C4 O7 1.225(9) .
C4 N4 1.350(9) .
C4 N3 1.373(9) .
C5 N2 1.452(9) .
C5 N5 1.460(8) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.448(8) .
C6 N7 1.451(8) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.251(8) .
C7 N6 1.344(9) .
C7 N5 1.344(9) .
C8 N5 1.462(8) .
C8 N7 1.466(9) .
C8 C41 1.525(9) .
C8 C9 1.567(9) .
C9 N8 1.463(9) .
C9 N6 1.471(8) .
C9 C44 1.537(9) .
C10 O8 1.234(8) .
C10 N7 1.355(8) .
C10 N8 1.370(9) .
C11 N9 1.445(9) .
C11 N6 1.447(9) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.430(9) .
C12 N8 1.454(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.236(8) .
C13 N10 1.371(9) .
C13 N9 1.384(9) .
C14 N9 1.449(8) .
C14 N11 1.467(8) .
C14 C45 1.536(9) .
C14 C15 1.577(9) .
C15 N12 1.458(8) .
C15 N10 1.469(8) .
C15 C48 1.536(9) .
C16 O9 1.229(8) .
C16 N12 1.353(9) .
C16 N11 1.357(9) .
C17 N13 1.439(9) .
C17 N10 1.451(9) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.441(9) .
C18 N12 1.444(9) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.211(9) .
C19 N14 1.373(10) .
C19 N13 1.376(9) .
C20 N13 1.460(9) .
C20 N15 1.477(9) .
C20 C49 1.523(10) .
C20 C21 1.574(10) .
C21 N14 1.452(9) .
C21 N16 1.458(9) .
C21 C52 1.534(10) .
C22 O10 1.243(9) .
C22 N15 1.349(9) .
C22 N16 1.368(9) .
C23 N17 1.434(10) .
C23 N14 1.452(9) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N19 1.452(9) .
C24 N16 1.462(9) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.216(9) .
C25 N17 1.359(10) .
C25 N18 1.365(10) .
C26 N19 1.453(9) .
C26 N17 1.467(9) .
C26 C53 1.521(10) .
C26 C27 1.588(10) .
C27 N20 1.432(9) .
C27 N18 1.460(9) .
C27 C56 1.531(10) .
C28 O11 1.260(9) .
C28 N19 1.344(10) .
C28 N20 1.363(8) .
C29 N21 1.443(9) .
C29 N18 1.444(9) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N23 1.454(9) .
C30 N20 1.470(8) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.233(9) .
C31 N21 1.354(10) .
C31 N22 1.368(9) .
C32 N21 1.447(9) .
C32 N23 1.455(8) .
C32 C57 1.528(10) .
C32 C33 1.590(10) .
C33 N24 1.441(9) .
C33 N22 1.474(9) .
C33 C60 1.514(9) .
C34 O12 1.208(9) .
C34 N23 1.371(10) .
C34 N24 1.372(9) .
C35 N22 1.446(9) .
C35 N1 1.461(9) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N24 1.435(9) .
C36 N3 1.451(9) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 C38 1.520(11) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C38 C39 1.545(11) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C39 C40 1.521(10) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C41 C42 1.543(11) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 C43 1.497(12) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C43 C44 1.511(11) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C45 C46 1.514(10) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C46 C47 1.541(11) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C47 C48 1.516(10) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C49 C50 1.539(11) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C50 C51 1.544(12) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C51 C52 1.502(12) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C53 C54 1.521(12) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C54 C55 1.548(12) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C55 C56 1.510(12) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C57 C58 1.521(11) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C58 C59 1.528(11) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C59 C60 1.541(11) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
O10 La2 2.533(5) 2_565
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 -0.005 -0.005 0.500 241 96 ' '
2 0.499 1.499 1.000 221 75 ' '
3 0.500 0.000 0.000 34 10 ' '
