#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/13/7111376.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111376
loop_
_publ_author_name
'Hill, Robert J.'
'Long, De-Liang'
'Turvey, Mark S.'
'Blake, Alexander J.'
'Champness, Neil R.'
'Hubberstey, Peter'
'Wilson, Claire'
'Schr�der, Martin'
_publ_section_title
;
 Unprecedented bilayer topologies in 5- and 6-connected framework
 polymersElectronic supplementary information (ESI) available: synthesis,
 characterisation, additional views and crystallographic details. See
 http://www.rsc.org/suppdata/cc/b4/b407554d/
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1792
_journal_page_last               1793
_journal_paper_doi               10.1039/b407554d
_journal_year                    2004
_chemical_formula_moiety
'(C40 H32 La N8 O8 3+), 3(Cl O4 -), (C6 H5 Cl), (C H4 O)'
_chemical_formula_sum            'C47 H41 Cl4 La N8 O21'
_chemical_formula_weight         1334.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier methods'
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.664(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.6846(8)
_cell_length_b                   19.8749(9)
_cell_length_c                   32.669(2)
_cell_measurement_reflns_used    19023
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      2.8
_cell_volume                     10646.1(10)
_computing_cell_refinement       'SAINT version 6.02a (Bruker, 2001)'
_computing_data_collection       'SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC version 6.12 (Bruker, 2001)'
_computing_publication_material
'enCIFer (Allen et al., 2004; PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.118
_diffrn_reflns_av_sigmaI/netI    0.065
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            94959
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  1.310
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(XABS2; Parkin et al., 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.00
_refine_diff_density_rms         0.14
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1496
_refine_ls_number_reflns         20663
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.111P)²+6.01] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.175
_refine_ls_wR_factor_ref         0.194
_reflns_number_gt                13084
_reflns_number_total             20663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b407554dsup1.cif
_cod_data_source_block           LACLBZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'placed geometrically' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        10646(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7111376
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
La1 La 0.81039(2) 0.850462(16) 0.397305(11) 0.01978(11) Uani 1 1 d . . .
La2 La 0.31081(2) 0.347431(16) 0.415392(12) 0.02235(12) Uani 1 1 d . . .
O110 O 0.8887(3) 0.8093(2) 0.34567(14) 0.0340(11) Uani 1 1 d . . .
O120 O 0.8712(3) 0.9483(2) 0.36377(14) 0.0322(11) Uani 1 1 d . . .
O130 O 0.6974(3) 0.8991(2) 0.34630(15) 0.0334(11) Uani 1 1 d . . .
O140 O 0.7236(3) 0.7580(2) 0.35890(14) 0.0326(11) Uani 1 1 d . . .
O150 O 0.8518(3) 0.7473(2) 0.43518(15) 0.0333(11) Uani 1 1 d . . .
O160 O 0.9558(3) 0.8626(2) 0.44029(15) 0.0312(11) Uani 1 1 d . . .
O170 O 0.7995(3) 0.9525(2) 0.43723(14) 0.0292(10) Uani 1 1 d . . .
O180 O 0.6953(3) 0.8335(2) 0.43709(15) 0.0295(10) Uani 1 1 d . . .
O210 O 0.3442(3) 0.4525(2) 0.45806(14) 0.0280(10) Uani 1 1 d . . .
O220 O 1.2118(3) 0.3617(2) 0.46599(16) 0.0333(11) Uani 1 1 d . . .
O230 O 1.3208(3) 1.2412(2) 0.45526(15) 0.0310(11) Uani 1 1 d . . .
O240 O 0.4583(3) 1.3387(2) 0.44992(17) 0.0387(13) Uani 1 1 d . . .
O250 O 1.1932(3) 0.3987(2) 0.37099(16) 0.0399(12) Uani 1 1 d . . .
O260 O 0.2874(3) 0.7594(2) 0.11900(14) 0.0323(11) Uani 1 1 d . . .
O270 O 0.3755(3) 1.2961(2) 0.35948(16) 0.0426(13) Uani 1 1 d . . .
O280 O 1.1327(3) 0.9375(2) 0.12442(14) 0.0319(11) Uani 1 1 d . . .
N110 N 0.9325(3) 0.7537(3) 0.34472(17) 0.0294(13) Uani 1 1 d . . .
C111 C 1.0117(5) 0.7569(4) 0.3500(4) 0.073(3) Uani 1 1 d . . .
H111 H 1.0375 0.7997 0.3531 0.087 Uiso 1 1 calc R . .
C112 C 1.0587(5) 0.7000(4) 0.3513(3) 0.064(3) Uani 1 1 d . . .
H112 H 1.1165 0.7042 0.3568 0.077 Uiso 1 1 calc R . .
C113 C 1.0254(4) 0.6389(3) 0.3451(2) 0.0369(17) Uani 1 1 d . . .
C114 C 0.9421(6) 0.6389(4) 0.3365(5) 0.124(7) Uani 1 1 d . . .
H114 H 0.9143 0.5974 0.3303 0.149 Uiso 1 1 calc R . .
C115 C 0.8972(6) 0.6967(4) 0.3364(4) 0.095(5) Uani 1 1 d . . .
H115 H 0.8394 0.6945 0.3302 0.114 Uiso 1 1 calc R . .
N120 N 0.9071(3) 0.9429(3) 0.33074(18) 0.0311(13) Uani 1 1 d . . .
C121 C 0.9893(5) 0.9448(4) 0.3361(2) 0.045(2) Uani 1 1 d . . .
H121 H 1.0205 0.9502 0.3633 0.054 Uiso 1 1 calc R . .
C122 C 1.0280(4) 0.9390(4) 0.3032(2) 0.046(2) Uani 1 1 d . . .
H122 H 1.0859 0.9399 0.3075 0.056 Uiso 1 1 calc R . .
C123 C 0.9819(4) 0.9317(3) 0.2622(2) 0.0291(15) Uani 1 1 d . . .
C124 C 0.8980(4) 0.9296(3) 0.2591(2) 0.0311(15) Uani 1 1 d . . .
H124 H 0.8647 0.9240 0.2324 0.037 Uiso 1 1 calc R . .
C125 C 0.8617(4) 0.9353(3) 0.2927(2) 0.0313(15) Uani 1 1 d . . .
H125 H 0.8039 0.9338 0.2893 0.038 Uiso 1 1 calc R . .
N130 N 0.6512(3) 0.9534(3) 0.34509(18) 0.0324(13) Uani 1 1 d . . .
C131 C 0.6842(5) 1.0145(3) 0.3425(3) 0.052(2) Uani 1 1 d . . .
H131 H 0.7403 1.0190 0.3411 0.062 Uiso 1 1 calc R . .
C132 C 0.6361(6) 1.0701(4) 0.3417(4) 0.078(4) Uani 1 1 d . . .
H132 H 0.6594 1.1134 0.3400 0.094 Uiso 1 1 calc R . .
C133 C 0.5529(6) 1.0648(4) 0.3435(3) 0.059(3) Uani 1 1 d . . .
C134 C 0.5224(5) 1.0012(4) 0.3458(2) 0.0407(18) Uani 1 1 d . . .
H134 H 0.4664 0.9952 0.3470 0.049 Uiso 1 1 calc R . .
C135 C 0.5725(4) 0.9462(3) 0.3463(2) 0.0342(16) Uani 1 1 d . . .
H135 H 0.5505 0.9024 0.3476 0.041 Uiso 1 1 calc R . .
N140 N 0.6641(3) 0.7616(3) 0.32537(17) 0.0289(12) Uani 1 1 d . . .
C141 C 0.5876(4) 0.7424(4) 0.3290(2) 0.0413(18) Uani 1 1 d . . .
H141 H 0.5776 0.7268 0.3551 0.050 Uiso 1 1 calc R . .
C142 C 0.5260(5) 0.7453(4) 0.2960(2) 0.050(2) Uani 1 1 d . . .
H142 H 0.4729 0.7319 0.2993 0.060 Uiso 1 1 calc R . .
C143 C 0.5384(4) 0.7678(3) 0.2566(2) 0.0290(15) Uani 1 1 d . . .
C144 C 0.6176(4) 0.7852(3) 0.2545(2) 0.0316(15) Uani 1 1 d . . .
H144 H 0.6298 0.7997 0.2286 0.038 Uiso 1 1 calc R . .
C145 C 0.6789(4) 0.7824(3) 0.2884(2) 0.0338(16) Uani 1 1 d . . .
H145 H 0.7326 0.7952 0.2859 0.041 Uiso 1 1 calc R . .
N150 N 0.9012(3) 0.6943(2) 0.44150(18) 0.0305(13) Uani 1 1 d . . .
C151 C 0.8689(5) 0.6336(3) 0.4302(3) 0.054(2) Uani 1 1 d . . .
H151 H 0.8125 0.6293 0.4186 0.065 Uiso 1 1 calc R . .
C152 C 0.9188(5) 0.5772(4) 0.4356(3) 0.061(3) Uani 1 1 d . . .
H152 H 0.8964 0.5344 0.4272 0.074 Uiso 1 1 calc R . .
C153 C 1.0009(4) 0.5824(3) 0.4531(2) 0.0349(17) Uani 1 1 d . . .
C154 C 1.0297(5) 0.6460(3) 0.4644(3) 0.046(2) Uani 1 1 d . . .
H154 H 1.0854 0.6520 0.4768 0.056 Uiso 1 1 calc R . .
C155 C 0.9792(4) 0.7006(4) 0.4578(3) 0.045(2) Uani 1 1 d . . .
H155 H 1.0008 0.7441 0.4651 0.053 Uiso 1 1 calc R . .
N160 N 1.0091(3) 0.9131(2) 0.44706(17) 0.0265(12) Uani 1 1 d . . .
C161 C 1.0882(4) 0.9009(3) 0.4535(3) 0.0390(18) Uani 1 1 d . . .
H161 H 1.1073 0.8558 0.4544 0.047 Uiso 1 1 calc R . .
C162 C 1.1434(4) 0.9535(3) 0.4589(3) 0.0424(19) Uani 1 1 d . . .
H162 H 1.2000 0.9436 0.4634 0.051 Uiso 1 1 calc R . .
C163 C 1.1189(4) 1.0196(3) 0.4579(2) 0.0263(14) Uani 1 1 d . . .
C164 C 1.0359(4) 1.0295(3) 0.4530(2) 0.0362(17) Uani 1 1 d . . .
H164 H 1.0154 1.0740 0.4536 0.043 Uiso 1 1 calc R . .
C165 C 0.9826(4) 0.9766(3) 0.4474(2) 0.0362(17) Uani 1 1 d . . .
H165 H 0.9257 0.9851 0.4437 0.043 Uiso 1 1 calc R . .
N170 N 0.7546(3) 1.0064(2) 0.43967(18) 0.0300(13) Uani 1 1 d . . .
C171 C 0.7865(5) 1.0681(3) 0.4364(3) 0.058(3) Uani 1 1 d . . .
H171 H 0.8411 1.0722 0.4323 0.069 Uiso 1 1 calc R . .
C172 C 0.7415(5) 1.1245(4) 0.4389(4) 0.075(4) Uani 1 1 d . . .
H172 H 0.7639 1.1676 0.4351 0.090 Uiso 1 1 calc R . .
C173 C 0.6635(5) 1.1191(3) 0.4468(3) 0.053(2) Uani 1 1 d . . .
C174 C 0.6316(4) 1.0557(3) 0.4500(2) 0.0373(17) Uani 1 1 d . . .
H174 H 0.5772 1.0508 0.4544 0.045 Uiso 1 1 calc R . .
C175 C 0.6782(4) 0.9998(3) 0.4468(2) 0.0270(15) Uani 1 1 d . . .
H175 H 0.6564 0.9563 0.4496 0.032 Uiso 1 1 calc R . .
N180 N 0.6468(3) 0.7808(2) 0.43935(16) 0.0248(12) Uani 1 1 d . . .
C181 C 0.5650(4) 0.7888(3) 0.4295(2) 0.0279(15) Uani 1 1 d . . .
H181 H 0.5428 0.8318 0.4211 0.034 Uiso 1 1 calc R . .
C182 C 0.5136(4) 0.7355(3) 0.4315(2) 0.0291(15) Uani 1 1 d . . .
H182 H 0.4563 0.7413 0.4238 0.035 Uiso 1 1 calc R . .
C183 C 0.5458(4) 0.6727(3) 0.4449(2) 0.0262(14) Uani 1 1 d . . .
C184 C 0.6300(4) 0.6676(3) 0.4549(2) 0.0294(15) Uani 1 1 d . . .
H184 H 0.6541 0.6257 0.4642 0.035 Uiso 1 1 calc R . .
C185 C 0.6789(4) 0.7216(3) 0.4518(2) 0.0279(15) Uani 1 1 d . . .
H185 H 0.7364 0.7167 0.4585 0.034 Uiso 1 1 calc R . .
N210 N 0.3932(3) 0.5045(2) 0.45553(16) 0.0257(12) Uani 1 1 d . . .
C211 C 0.3639(4) 0.5675(3) 0.4581(2) 0.0319(16) Uani 1 1 d . . .
H211 H 0.3094 0.5741 0.4621 0.038 Uiso 1 1 calc R . .
C212 C 0.4136(4) 0.6224(3) 0.4550(2) 0.0336(16) Uani 1 1 d . . .
H212 H 0.3929 0.6665 0.4571 0.040 Uiso 1 1 calc R . .
C213 C 0.4919(4) 0.6143(3) 0.4489(2) 0.0262(14) Uani 1 1 d . . .
C214 C 0.5205(4) 0.5478(3) 0.4474(2) 0.0269(14) Uani 1 1 d . . .
H214 H 0.5750 0.5401 0.4438 0.032 Uiso 1 1 calc R . .
C215 C 0.4716(4) 0.4948(3) 0.4510(2) 0.0267(14) Uani 1 1 d . . .
H215 H 0.4923 0.4504 0.4505 0.032 Uiso 1 1 calc R . .
N220 N 1.1601(3) 0.4140(3) 0.46374(19) 0.0326(14) Uani 1 1 d . . .
C221 C 1.1837(4) 0.4705(3) 0.4845(2) 0.0312(16) Uani 1 1 d . . .
H221 H 1.2363 0.4732 0.5015 0.037 Uiso 1 1 calc R . .
C222 C 1.1324(4) 0.5248(3) 0.4815(2) 0.0358(17) Uani 1 1 d . . .
H222 H 1.1510 0.5649 0.4961 0.043 Uiso 1 1 calc R . .
C223 C 1.0544(4) 0.5232(3) 0.4580(2) 0.0348(17) Uani 1 1 d . . .
C224 C 1.0310(5) 0.4619(4) 0.4389(3) 0.050(2) Uani 1 1 d . . .
H224 H 0.9772 0.4566 0.4235 0.060 Uiso 1 1 calc R . .
C225 C 1.0849(5) 0.4087(3) 0.4418(3) 0.046(2) Uani 1 1 d . . .
H225 H 1.0680 0.3676 0.4279 0.055 Uiso 1 1 calc R . .
N230 N 1.2733(3) 1.1882(2) 0.45798(16) 0.0261(12) Uani 1 1 d . . .
C231 C 1.3031(4) 1.1262(3) 0.4532(2) 0.0301(15) Uani 1 1 d . . .
H231 H 1.3577 1.1211 0.4491 0.036 Uiso 1 1 calc R . .
C232 C 1.2549(4) 1.0704(3) 0.4544(2) 0.0308(15) Uani 1 1 d . . .
H232 H 1.2763 1.0269 0.4511 0.037 Uiso 1 1 calc R . .
C233 C 1.1741(4) 1.0774(3) 0.4604(2) 0.0267(14) Uani 1 1 d . . .
C234 C 1.1485(4) 1.1424(3) 0.4675(2) 0.0297(15) Uani 1 1 d . . .
H234 H 1.0958 1.1489 0.4738 0.036 Uiso 1 1 calc R . .
C235 C 1.1974(4) 1.1968(3) 0.4655(2) 0.0278(14) Uani 1 1 d . . .
H235 H 1.1779 1.2407 0.4695 0.033 Uiso 1 1 calc R . .
N240 N 0.5100(3) 1.2874(3) 0.4506(2) 0.0449(17) Uani 1 1 d . . .
C241 C 0.4979(4) 1.2311(3) 0.4703(2) 0.0272(14) Uani 1 1 d . . .
H241 H 0.4543 1.2290 0.4853 0.033 Uiso 1 1 calc R . .
C242 C 0.5471(4) 1.1756(3) 0.4696(2) 0.0309(15) Uani 1 1 d . . .
H242 H 0.5358 1.1351 0.4829 0.037 Uiso 1 1 calc R A .
C243 C 0.6126(5) 1.1790(4) 0.4497(3) 0.060(3) Uani 1 1 d . A .
C244 C 0.6417(9) 1.2432(7) 0.4474(6) 0.041(4) Uani 0.50 1 d P A 1
C245 C 0.5891(10) 1.2984(6) 0.4461(6) 0.037(4) Uani 0.50 1 d P A 1
C246 C 0.6117(8) 1.2346(6) 0.4172(5) 0.028(3) Uani 0.50 1 d P A 2
C247 C 0.5595(9) 1.2913(7) 0.4185(5) 0.034(3) Uani 0.50 1 d P A 2
N250 N 1.1572(3) 0.4571(3) 0.36177(19) 0.0352(14) Uani 1 1 d . . .
C251 C 1.0825(5) 0.4583(4) 0.3404(4) 0.086(4) Uani 1 1 d . . .
H251 H 1.0585 0.4177 0.3285 0.103 Uiso 1 1 calc R . .
C252 C 1.0380(6) 0.5172(4) 0.3348(4) 0.089(4) Uani 1 1 d . . .
H252 H 0.9827 0.5161 0.3209 0.107 Uiso 1 1 calc R . .
C253 C 1.0731(5) 0.5772(3) 0.3490(3) 0.0417(19) Uani 1 1 d . . .
C254 C 1.1534(4) 0.5748(3) 0.3696(2) 0.0347(17) Uani 1 1 d . . .
H254 H 1.1805 0.6152 0.3796 0.042 Uiso 1 1 calc R . .
C255 C 1.1944(4) 0.5148(3) 0.3757(2) 0.0337(16) Uani 1 1 d . . .
H255 H 1.2496 0.5140 0.3898 0.040 Uiso 1 1 calc R . .
N260 N 0.3466(3) 0.7645(3) 0.15157(17) 0.0290(12) Uani 1 1 d . . .
C261 C 0.4240(4) 0.7603(3) 0.1463(2) 0.0314(15) Uani 1 1 d . . .
H261 H 0.4357 0.7553 0.1190 0.038 Uiso 1 1 calc R . .
C262 C 0.4879(4) 0.7634(3) 0.1806(2) 0.0307(15) Uani 1 1 d . . .
H262 H 0.5428 0.7615 0.1765 0.037 Uiso 1 1 calc R . .
C263 C 0.4717(4) 0.7690(3) 0.2204(2) 0.0307(15) Uani 1 1 d . . .
C264 C 0.3903(4) 0.7734(4) 0.2244(2) 0.0398(18) Uani 1 1 d . . .
H264 H 0.3765 0.7775 0.2512 0.048 Uiso 1 1 calc R . .
C265 C 0.3300(4) 0.7719(4) 0.1899(2) 0.0371(17) Uani 1 1 d . . .
H265 H 0.2748 0.7763 0.1932 0.045 Uiso 1 1 calc R . .
N270 N 0.4143(4) 1.2411(3) 0.3541(2) 0.0487(18) Uani 1 1 d . . .
C271 C 0.3860(4) 1.1809(3) 0.3617(2) 0.0350(16) Uani 1 1 d . . .
H271 H 0.3345 1.1774 0.3700 0.042 Uiso 1 1 calc R . .
C272 C 0.4298(4) 1.1236(3) 0.3579(2) 0.0338(16) Uani 1 1 d . . .
H272 H 0.4079 1.0814 0.3639 0.041 Uiso 1 1 calc R B .
C273 C 0.5026(6) 1.1249(4) 0.3459(3) 0.072(3) Uani 1 1 d . B .
C274 C 0.5104(9) 1.1828(6) 0.3210(5) 0.032(3) Uani 0.50 1 d P B 1
C275 C 0.4666(9) 1.2406(6) 0.3263(5) 0.027(3) Uani 0.50 1 d P B 1
C276 C 0.5504(10) 1.1952(7) 0.3540(5) 0.040(4) Uani 0.50 1 d P B 2
C277 C 0.5003(10) 1.2508(7) 0.3543(6) 0.041(4) Uani 0.50 1 d P B 2
N280 N 1.0982(3) 0.9333(3) 0.15711(17) 0.0282(12) Uani 1 1 d . . .
C281 C 1.0168(4) 0.9416(3) 0.1525(2) 0.0342(16) Uani 1 1 d . . .
H281 H 0.9855 0.9491 0.1255 0.041 Uiso 1 1 calc R . .
C282 C 0.9782(4) 0.9394(3) 0.1862(2) 0.0311(15) Uani 1 1 d . . .
H282 H 0.9207 0.9450 0.1822 0.037 Uiso 1 1 calc R . .
C283 C 1.0228(4) 0.9290(3) 0.2260(2) 0.0285(15) Uani 1 1 d . . .
C284 C 1.1061(4) 0.9204(4) 0.2292(2) 0.046(2) Uani 1 1 d . . .
H284 H 1.1387 0.9128 0.2559 0.055 Uiso 1 1 calc R . .
C285 C 1.1434(4) 0.9225(4) 0.1948(2) 0.0381(17) Uani 1 1 d . . .
H285 H 1.2007 0.9163 0.1980 0.046 Uiso 1 1 calc R . .
Cl1 Cl 0.06723(10) 0.44633(8) 0.06267(6) 0.0362(4) Uani 1 1 d . . .
O11 O 0.0715(3) 0.4067(3) 0.09962(17) 0.0512(14) Uani 1 1 d . . .
O12 O 0.1345(3) 0.4298(2) 0.04265(17) 0.0446(13) Uani 1 1 d . . .
O13 O -0.0083(3) 0.4320(2) 0.03498(17) 0.0412(12) Uani 1 1 d . . .
O14 O 0.0711(3) 0.5171(2) 0.07294(18) 0.0486(14) Uani 1 1 d . . .
Cl2 Cl 0.56326(12) 0.72520(10) 0.06258(8) 0.0536(6) Uani 1 1 d . . .
O21 O 0.4891(4) 0.7619(3) 0.05639(19) 0.0579(15) Uiso 1 1 d . . .
O22 O 0.5581(4) 0.6730(3) 0.0328(2) 0.0608(16) Uiso 1 1 d . . .
O23 O 0.5733(5) 0.6929(4) 0.1010(3) 0.103(3) Uiso 1 1 d . . .
O24 O 0.6282(5) 0.7675(4) 0.0557(3) 0.103(3) Uiso 1 1 d . . .
Cl3 Cl 0.1297(5) 0.4452(3) 0.23548(18) 0.077(2) Uani 0.50 1 d PDU C -1
O31 O 0.0523(8) 0.4248(8) 0.2368(6) 0.118(6) Uiso 0.50 1 d PDU C -1
O32 O 0.1683(11) 0.4682(9) 0.2793(4) 0.129(7) Uiso 0.50 1 d PDU C -1
O33 O 0.1383(10) 0.5052(7) 0.2129(5) 0.100(5) Uiso 0.50 1 d PDU C -1
O34 O 0.1892(12) 0.3956(9) 0.2297(7) 0.139(10) Uiso 0.50 1 d PDU C -1
Cl3' Cl 0.1572(5) 0.4160(5) 0.2200(3) 0.122(4) Uani 0.50 1 d PD D -2
O31' O 0.1706(9) 0.4309(8) 0.2651(4) 0.089(5) Uiso 0.50 1 d PD D -2
O32' O 0.2249(11) 0.3641(9) 0.2216(7) 0.179(10) Uiso 0.50 1 d PD D -2
O33' O 0.1765(10) 0.4699(7) 0.1962(5) 0.103(5) Uiso 0.50 1 d PD D -2
O34' O 0.0869(8) 0.3853(7) 0.2043(5) 0.097(5) Uiso 0.50 1 d PD D -2
Cl4 Cl 0.7935(3) 0.9569(2) 0.08393(15) 0.0567(11) Uani 0.50 1 d PD E -1
O41 O 0.8243(6) 0.9439(5) 0.0487(3) 0.040(2) Uiso 0.50 1 d PD E -1
O42 O 0.7083(6) 0.9413(5) 0.0776(4) 0.060(3) Uiso 0.50 1 d PD E -1
O43 O 0.8382(8) 0.9122(6) 0.1146(4) 0.086(4) Uiso 0.50 1 d PD E -1
O44 O 0.8053(12) 1.0237(7) 0.0988(6) 0.131(8) Uiso 0.50 1 d PD E -1
Cl4' Cl 0.8114(3) 1.0603(2) 0.14644(19) 0.0720(16) Uani 0.50 1 d PD F -2
O41' O 0.7959(7) 0.9944(5) 0.1590(4) 0.066(3) Uiso 0.50 1 d PD F -2
O42' O 0.7559(9) 1.1067(7) 0.1550(5) 0.117(6) Uiso 0.50 1 d PD F -2
O43' O 0.8937(8) 1.0751(8) 0.1544(6) 0.131(7) Uiso 0.50 1 d PD F -2
O44' O 0.7894(14) 1.0543(12) 0.0983(4) 0.173(11) Uiso 0.50 1 d PD F -2
Cl5 Cl 0.2680(8) 0.2277(6) 0.0485(5) 0.105(6) Uani 0.50 1 d PD G -1
O51 O 0.2752(7) 0.1634(5) 0.0329(4) 0.063(3) Uiso 0.50 1 d PD G -1
O52 O 0.2377(8) 0.2208(7) 0.0880(4) 0.077(4) Uiso 0.50 1 d PD G -1
O53 O 0.3481(7) 0.2573(6) 0.0593(4) 0.079(4) Uiso 0.50 1 d PD G -1
O54 O 0.2126(11) 0.2665(9) 0.0208(6) 0.150(8) Uiso 0.50 1 d PD G -1
Cl5' Cl 0.2646(8) 0.2483(6) 0.0569(4) 0.074(3) Uani 0.50 1 d PD H -2
O51' O 0.2759(10) 0.1808(6) 0.0625(6) 0.103(5) Uiso 0.50 1 d PD H -2
O52' O 0.1810(7) 0.2664(6) 0.0612(4) 0.079(4) Uiso 0.50 1 d PD H -2
O53' O 0.3127(10) 0.2867(8) 0.0936(5) 0.144(7) Uiso 0.50 1 d PD H -2
O54' O 0.2831(11) 0.2831(8) 0.0230(5) 0.124(6) Uiso 0.50 1 d PD H -2
Cl6 Cl 0.6800(2) 1.27920(18) 0.30276(13) 0.0452(9) Uani 0.50 1 d PD I -1
O61 O 0.6199(6) 1.2588(5) 0.2625(3) 0.051(3) Uiso 0.50 1 d PD I -1
O62 O 0.6325(7) 1.3179(6) 0.3254(4) 0.069(4) Uiso 0.50 1 d PD I -1
O63 O 0.7411(6) 1.3197(6) 0.2905(4) 0.068(3) Uiso 0.50 1 d PD I -1
O64 O 0.7094(8) 1.2239(6) 0.3267(4) 0.085(4) Uiso 0.50 1 d PD I -1
Cl6' Cl 0.6494(3) 0.9473(2) 0.19728(17) 0.0684(14) Uani 0.50 1 d PD J -2
O61' O 0.6384(6) 0.9714(5) 0.2369(3) 0.043(2) Uiso 0.50 1 d PD J -2
O62' O 0.5876(7) 0.8997(6) 0.1806(4) 0.080(4) Uiso 0.50 1 d PD J -2
O63' O 0.6525(9) 0.9994(6) 0.1682(4) 0.086(4) Uiso 0.50 1 d PD J -2
O64' O 0.7249(7) 0.9104(7) 0.2074(5) 0.106(5) Uiso 0.50 1 d PD J -2
Cl10 Cl 0.8753(4) 1.1154(3) 0.3115(2) 0.0938(19) Uani 0.50 1 d P K -1
C11 C 0.9729(8) 1.1022(8) 0.3106(4) 0.054(4) Uiso 0.50 1 d PD K -1
C12 C 0.9937(10) 1.0938(10) 0.2709(5) 0.072(6) Uiso 0.50 1 d PD K -1
C13 C 1.0789(11) 1.0829(13) 0.2716(6) 0.087(8) Uiso 0.50 1 d PD K -1
C14 C 1.1373(11) 1.0794(13) 0.3054(6) 0.107(8) Uiso 0.50 1 d PD K -1
C15 C 1.1153(10) 1.0894(13) 0.3420(6) 0.097(8) Uiso 0.50 1 d PD K -1
C16 C 1.0327(10) 1.0987(10) 0.3469(5) 0.071(5) Uiso 0.50 1 d PD K -1
Cl20 Cl 1.0435(3) 1.1016(2) 0.2468(2) 0.0811(17) Uani 0.50 1 d P L -2
C21 C 0.9424(8) 1.1005(5) 0.2483(4) 0.041(4) Uiso 0.50 1 d PD L -2
C22 C 0.9209(8) 1.1120(6) 0.2873(4) 0.050(4) Uiso 0.50 1 d PD L -2
C23 C 0.8350(9) 1.1148(7) 0.2871(5) 0.066(6) Uiso 0.50 1 d PD L -2
C24 C 0.7774(10) 1.1075(7) 0.2538(5) 0.070(5) Uiso 0.50 1 d PD L -2
C25 C 0.8000(9) 1.0966(7) 0.2173(5) 0.081(6) Uiso 0.50 1 d PD L -2
C26 C 0.8828(9) 1.0922(6) 0.2118(4) 0.059(5) Uiso 0.50 1 d PD L -2
Cl30 Cl 0.1136(3) 0.1143(2) 0.15428(13) 0.0613(12) Uani 0.50 1 d P M -1
C31 C 0.1920(10) 0.1487(6) 0.1846(5) 0.058(5) Uiso 0.50 1 d PD M -1
C32 C 0.2117(9) 0.2169(6) 0.1808(5) 0.044(4) Uiso 0.50 1 d PD M -1
C33 C 0.2782(13) 0.2431(9) 0.2100(7) 0.112(9) Uiso 0.50 1 d PD M -1
C34 C 0.3239(15) 0.2058(10) 0.2387(8) 0.139(11) Uiso 0.50 1 d PD M -1
C35 C 0.3050(12) 0.1416(9) 0.2409(6) 0.087(7) Uiso 0.50 1 d PD M -1
C36 C 0.2397(10) 0.1071(7) 0.2148(5) 0.065(5) Uiso 0.50 1 d PD M -1
C41 C 0.6204(12) 1.0425(9) 0.2447(10) 0.124(10) Uiso 0.50 1 d PD I 1
C42 C 0.6877(11) 1.0858(10) 0.2458(8) 0.094(7) Uiso 0.50 1 d PD I 1
C43 C 0.6751(13) 1.1558(10) 0.2520(10) 0.124(10) Uiso 0.50 1 d PD I 1
C44 C 0.6044(12) 1.1850(9) 0.2553(9) 0.105(8) Uiso 0.50 1 d PD I 1
C45 C 0.5425(10) 1.1426(8) 0.2548(7) 0.074(6) Uiso 0.50 1 d PD I 1
C46 C 0.5465(11) 1.0712(9) 0.2514(8) 0.096(7) Uiso 0.50 1 d PD I 1
O1 O 0.7503(7) 1.2180(6) 0.3627(4) 0.062(3) Uiso 0.50 1 d PD N 2
C1 C 0.7529(12) 1.2820(8) 0.3471(6) 0.071(5) Uiso 0.50 1 d PD N 2
O2 O 0.6307(8) 0.9567(6) 0.1294(4) 0.067(3) Uiso 0.50 1 d PD O 1
C2 C 0.6182(14) 0.8908(9) 0.1390(8) 0.089(7) Uiso 0.50 1 d PD O 1
O3 O 0.3451(10) 0.2588(8) 0.2509(5) 0.022(4) Uiso 0.25 1 d P P 2
C4 C 0.2849(11) 0.4280(8) 0.1335(5) 0.053(4) Uiso 0.50 1 d PD Q 1
O4 O 0.2729(14) 0.4284(11) 0.1684(6) 0.057(6) Uiso 0.25 1 d PD Q 1
O4' O 0.2807(13) 0.3716(9) 0.1273(7) 0.051(6) Uiso 0.25 1 d PD Q 1
O5 O 1.1756(15) 1.0898(12) 0.3513(8) 0.066(7) Uiso 0.25 1 d PD R 2
C5 C 1.2483(16) 1.0757(15) 0.3519(10) 0.044(7) Uiso 0.25 1 d PD R 2
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'
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
O150 La1 O170 118.19(16) . .
O150 La1 O110 86.08(15) . .
O170 La1 O110 138.28(15) . .
O150 La1 O130 141.60(15) . .
O170 La1 O130 84.97(15) . .
O110 La1 O130 95.94(15) . .
O150 La1 O140 73.82(15) . .
O170 La1 O140 141.20(14) . .
O110 La1 O140 75.25(16) . .
O130 La1 O140 69.75(14) . .
O150 La1 O180 78.30(14) . .
O170 La1 O180 72.39(14) . .
O110 La1 O180 149.09(14) . .
O130 La1 O180 80.89(15) . .
O140 La1 O180 74.84(15) . .
O150 La1 O120 140.32(15) . .
O170 La1 O120 70.61(14) . .
O110 La1 O120 69.66(14) . .
O130 La1 O120 74.01(15) . .
O140 La1 O120 125.61(15) . .
O180 La1 O120 136.56(13) . .
O150 La1 O160 69.63(14) . .
O170 La1 O160 77.65(14) . .
O110 La1 O160 80.73(16) . .
O130 La1 O160 148.63(14) . .
O140 La1 O160 137.20(13) . .
O180 La1 O160 117.34(15) . .
O120 La1 O160 75.64(14) . .
O250 La2 O230 129.78(15) 1_455 1_445
O250 La2 O280 74.35(16) 1_455 2_645
O230 La2 O280 153.12(14) 1_445 2_645
O250 La2 O270 98.30(17) 1_455 1_545
O230 La2 O270 92.31(15) 1_445 1_545
O280 La2 O270 69.95(14) 2_645 1_545
O250 La2 O260 68.84(14) 1_455 2_545
O230 La2 O260 67.42(14) 1_445 2_545
O280 La2 O260 122.91(15) 2_645 2_545
O270 La2 O260 73.95(16) 1_545 2_545
O250 La2 O210 93.08(15) 1_455 .
O230 La2 O210 115.52(15) 1_445 .
O280 La2 O210 68.12(14) 2_645 .
O270 La2 O210 131.42(15) 1_545 .
O260 La2 O210 152.15(14) 2_545 .
O250 La2 O240 155.30(15) 1_455 1_545
O230 La2 O240 74.91(14) 1_445 1_545
O280 La2 O240 81.41(15) 2_645 1_545
O270 La2 O240 77.37(17) 1_545 1_545
O260 La2 O240 130.88(14) 2_545 1_545
O210 La2 O240 73.20(14) . 1_545
O250 La2 O220 78.08(16) 1_455 1_455
O230 La2 O220 75.09(14) 1_445 1_455
O280 La2 O220 127.43(13) 2_645 1_455
O270 La2 O220 158.88(16) 1_545 1_455
O260 La2 O220 85.46(15) 2_545 1_455
O210 La2 O220 69.70(14) . 1_455
O240 La2 O220 114.36(17) 1_545 1_455
N110 O110 La1 131.1(4) . .
N120 O120 La1 124.4(3) . .
N130 O130 La1 135.0(4) . .
N140 O140 La1 129.7(3) . .
N150 O150 La1 149.0(4) . .
N160 O160 La1 133.9(4) . .
N170 O170 La1 143.9(4) . .
N180 O180 La1 131.2(3) . .
N210 O210 La2 133.3(3) . .
N220 O220 La2 122.3(3) . 1_655
N230 O230 La2 136.8(4) . 1_665
N240 O240 La2 129.5(4) . 1_565
N250 O250 La2 142.0(4) . 1_655
N260 O260 La2 129.6(3) . 2
N270 O270 La2 137.3(4) . 1_565
N280 O280 La2 130.2(3) . 2_655
C115 N110 C111 119.1(7) . .
C115 N110 O110 120.5(6) . .
C111 N110 O110 120.3(6) . .
N110 C111 C112 121.6(8) . .
C113 C112 C111 121.7(8) . .
C112 C113 C114 114.2(7) . .
C112 C113 C253 123.2(7) . .
C114 C113 C253 122.5(7) . .
C113 C114 C115 122.4(8) . .
N110 C115 C114 120.7(8) . .
O120 N120 C125 119.9(6) . .
O120 N120 C121 119.5(6) . .
C125 N120 C121 120.6(6) . .
N120 C121 C122 121.1(7) . .
C121 C122 C123 120.0(7) . .
C124 C123 C122 115.8(6) . .
C124 C123 C283 123.6(6) . .
C122 C123 C283 120.5(6) . .
C125 C124 C123 122.4(6) . .
N120 C125 C124 120.1(6) . .
O130 N130 C135 119.1(5) . .
O130 N130 C131 119.8(6) . .
C135 N130 C131 121.1(6) . .
N130 C131 C132 119.2(7) . .
C131 C132 C133 121.4(7) . .
C134 C133 C132 116.9(7) . .
C134 C133 C273 121.6(8) . .
C132 C133 C273 121.3(7) . .
C133 C134 C135 120.2(7) . .
N130 C135 C134 121.1(6) . .
O140 N140 C145 121.4(6) . .
O140 N140 C141 118.7(6) . .
C145 N140 C141 119.9(6) . .
C142 C141 N140 120.5(7) . .
C141 C142 C143 121.7(7) . .
C144 C143 C142 115.3(6) . .
C144 C143 C263 123.1(6) . .
C142 C143 C263 121.5(6) . .
C145 C144 C143 122.1(7) . .
N140 C145 C144 120.6(6) . .
C155 N150 O150 121.6(5) . .
C155 N150 C151 120.8(6) . .
O150 N150 C151 117.6(6) . .
N150 C151 C152 119.2(7) . .
C153 C152 C151 121.1(7) . .
C154 C153 C152 116.6(6) . .
C154 C153 C223 122.1(7) . .
C152 C153 C223 121.3(6) . .
C155 C154 C153 120.8(7) . .
N150 C155 C154 121.5(7) . .
C161 N160 O160 120.4(5) . .
C161 N160 C165 119.6(6) . .
O160 N160 C165 120.0(5) . .
N160 C161 C162 120.3(6) . .
C163 C162 C161 122.1(7) . .
C162 C163 C164 115.3(6) . .
C162 C163 C233 124.6(6) . .
C164 C163 C233 120.1(6) . .
C165 C164 C163 121.4(6) . .
N160 C165 C164 121.2(6) . .
O170 N170 C175 119.9(5) . .
O170 N170 C171 119.8(5) . .
C175 N170 C171 120.2(5) . .
N170 C171 C172 121.0(7) . .
C171 C172 C173 119.9(7) . .
C172 C173 C174 118.4(6) . .
C172 C173 C243 121.6(7) . .
C174 C173 C243 119.9(7) . .
C175 C174 C173 120.2(6) . .
N170 C175 C174 120.2(6) . .
C185 N180 O180 119.9(5) . .
C185 N180 C181 120.7(5) . .
O180 N180 C181 119.4(5) . .
N180 C181 C182 120.6(6) . .
C181 C182 C183 119.9(6) . .
C184 C183 C182 116.9(6) . .
C184 C183 C213 121.7(6) . .
C182 C183 C213 121.4(6) . .
C185 C184 C183 121.3(6) . .
N180 C185 C184 120.6(6) . .
O210 N210 C211 118.8(5) . .
O210 N210 C215 120.9(5) . .
C211 N210 C215 120.3(5) . .
N210 C211 C212 119.8(6) . .
C213 C212 C211 121.2(6) . .
C212 C213 C214 117.0(6) . .
C212 C213 C183 122.0(6) . .
C214 C213 C183 121.0(6) . .
C215 C214 C213 121.0(6) . .
C214 C215 N210 120.6(6) . .
C225 N220 C221 120.1(6) . .
C225 N220 O220 120.0(6) . .
C221 N220 O220 119.9(6) . .
N220 C221 C222 120.4(7) . .
C221 C222 C223 122.2(7) . .
C222 C223 C224 115.2(6) . .
C222 C223 C153 122.2(7) . .
C224 C223 C153 122.6(7) . .
C225 C224 C223 121.0(8) . .
N220 C225 C224 120.9(7) . .
O230 N230 C235 120.3(5) . .
O230 N230 C231 118.6(5) . .
C235 N230 C231 121.1(5) . .
N230 C231 C232 120.3(6) . .
C231 C232 C233 120.4(6) . .
C234 C233 C232 116.5(6) . .
C234 C233 C163 121.8(6) . .
C232 C233 C163 121.7(6) . .
C235 C234 C233 121.5(6) . .
N230 C235 C234 120.0(6) . .
C241 N240 O240 119.9(6) . .
C241 N240 C245 115.0(8) . .
O240 N240 C245 120.6(7) . .
C241 N240 C247 123.6(8) . .
O240 N240 C247 113.6(8) . .
N240 C241 C242 121.6(6) . .
C243 C242 C241 119.8(7) . .
C244 C243 C242 113.0(8) . .
C244 C243 C173 122.3(9) . .
C242 C243 C173 120.5(7) . .
C242 C243 C246 117.2(8) . .
C173 C243 C246 118.1(8) . .
C243 C244 C245 120.4(12) . .
N240 C245 C244 118.8(11) . .
C247 C246 C243 118.4(12) . .
C246 C247 N240 114.4(12) . .
C251 N250 O250 119.0(6) . .
C251 N250 C255 120.0(6) . .
O250 N250 C255 120.9(6) . .
N250 C251 C252 121.3(7) . .
C253 C252 C251 120.5(8) . .
C252 C253 C254 116.7(7) . .
C252 C253 C113 120.8(7) . .
C254 C253 C113 122.4(6) . .
C255 C254 C253 120.9(6) . .
N250 C255 C254 120.4(6) . .
O260 N260 C261 119.3(6) . .
O260 N260 C265 120.6(6) . .
C261 N260 C265 120.0(6) . .
N260 C261 C262 120.3(6) . .
C263 C262 C261 120.4(6) . .
C262 C263 C264 117.2(6) . .
C262 C263 C143 120.5(6) . .
C264 C263 C143 122.3(6) . .
C265 C264 C263 120.4(7) . .
N260 C265 C264 121.7(7) . .
O270 N270 C271 122.0(6) . .
O270 N270 C275 119.3(7) . .
C271 N270 C275 114.3(8) . .
O270 N270 C277 113.9(8) . .
C271 N270 C277 120.5(8) . .
N270 C271 C272 121.2(7) . .
C273 C272 C271 122.5(7) . .
C272 C273 C274 111.4(8) . .
C272 C273 C133 123.8(7) . .
C274 C273 C133 120.7(8) . .
C272 C273 C276 114.6(9) . .
C274 C273 C276 45.4(8) . .
C133 C273 C276 116.4(9) . .
C275 C274 C273 119.2(11) . .
N270 C275 C274 120.2(11) . .
C277 C276 C273 114.4(13) . .
C276 C277 N270 119.4(13) . .
O280 N280 C285 120.3(6) . .
O280 N280 C281 119.2(6) . .
C285 N280 C281 120.5(6) . .
N280 C281 C282 121.2(7) . .
C281 C282 C283 120.3(6) . .
C284 C283 C282 116.4(6) . .
C284 C283 C123 123.6(6) . .
C282 C283 C123 119.9(6) . .
C285 C284 C283 122.2(7) . .
N280 C285 C284 119.4(7) . .
O11 Cl1 O13 108.8(3) . .
O11 Cl1 O12 109.7(3) . .
O13 Cl1 O12 109.6(3) . .
O11 Cl1 O14 110.3(3) . .
O13 Cl1 O14 109.6(3) . .
O12 Cl1 O14 108.9(3) . .
O23 Cl2 O22 105.3(4) . .
O23 Cl2 O21 108.8(4) . .
O22 Cl2 O21 109.8(4) . .
O23 Cl2 O24 116.5(5) . .
O22 Cl2 O24 106.0(4) . .
O21 Cl2 O24 110.1(4) . .
O31 Cl3 O33 117.0(10) . .
O31 Cl3 O34 118.9(11) . .
O33 Cl3 O34 111.6(11) . .
O31 Cl3 O32 107.3(10) . .
O33 Cl3 O32 99.8(9) . .
O34 Cl3 O32 98.4(10) . .
O34' Cl3' O33' 114.3(10) . .
O34' Cl3' O31' 115.8(10) . .
O33' Cl3' O31' 113.2(11) . .
O34' Cl3' O32' 107.2(11) . .
O33' Cl3' O32' 107.0(11) . .
O31' Cl3' O32' 97.4(10) . .
O41 Cl4 O44 114.6(9) . .
O41 Cl4 O42 110.8(7) . .
O44 Cl4 O42 108.9(9) . .
O41 Cl4 O43 104.1(7) . .
O44 Cl4 O43 108.6(9) . .
O42 Cl4 O43 109.8(7) . .
O42' Cl4' O43' 120.2(10) . .
O42' Cl4' O41' 113.5(9) . .
O43' Cl4' O41' 111.8(8) . .
O42' Cl4' O44' 102.6(10) . .
O43' Cl4' O44' 104.3(10) . .
O41' Cl4' O44' 101.6(9) . .
O51 Cl5 O54 111.2(12) . .
O51 Cl5 O53 109.0(11) . .
O54 Cl5 O53 113.8(12) . .
O51 Cl5 O52 107.7(10) . .
O54 Cl5 O52 108.8(12) . .
O53 Cl5 O52 106.0(11) . .
O51' Cl5' O54' 123.6(13) . .
O51' Cl5' O52' 109.7(10) . .
O54' Cl5' O52' 108.1(11) . .
O51' Cl5' O53' 110.3(11) . .
O54' Cl5' O53' 102.5(11) . .
O52' Cl5' O53' 100.0(11) . .
O64 Cl6 O62 108.2(7) . .
O64 Cl6 O63 114.4(8) . .
O62 Cl6 O63 110.1(7) . .
O64 Cl6 O61 112.1(7) . .
O62 Cl6 O61 104.5(6) . .
O63 Cl6 O61 107.1(7) . .
C44 O61 Cl6 117.0(12) . .
O63' Cl6' O61' 113.1(7) . .
O63' Cl6' O62' 110.0(8) . .
O61' Cl6' O62' 111.3(7) . .
O63' Cl6' O64' 112.8(9) . .
O61' Cl6' O64' 102.6(8) . .
O62' Cl6' O64' 106.7(8) . .
C16 C11 C12 120.9(12) . .
C16 C11 Cl10 122.7(11) . .
C12 C11 Cl10 116.4(11) . .
C11 C12 C13 114.5(11) . .
C14 C13 C12 126.4(13) . .
C13 C14 C15 117.1(16) . .
C14 C15 C16 123.6(13) . .
C11 C16 C15 117.4(11) . .
C22 C21 C26 121.7(11) . .
C22 C21 Cl20 116.5(10) . .
C26 C21 Cl20 121.7(9) . .
C21 C22 C23 115.2(10) . .
C24 C23 C22 125.0(12) . .
C23 C24 C25 118.2(15) . .
C24 C25 C26 124.2(12) . .
C21 C26 C25 115.7(10) . .
C32 C31 C36 121.0(11) . .
C32 C31 Cl30 121.5(10) . .
C36 C31 Cl30 117.5(10) . .
C31 C32 C33 117.4(10) . .
C34 C33 C32 123.1(13) . .
C35 C34 C33 118.1(16) . .
C34 C35 C36 126.4(13) . .
C31 C36 C35 113.9(10) . .
C42 C41 C46 117.5(12) . .
C41 C42 C43 117.5(11) . .
C44 C43 C42 126.2(13) . .
C45 C44 C43 114.7(15) . .
C45 C44 O61 137.0(16) . .
C43 C44 O61 108.0(15) . .
C44 C45 C46 125.7(13) . .
C41 C46 C45 118.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O150 2.429(4) .
La1 O170 2.436(4) .
La1 O110 2.457(4) .
La1 O130 2.470(4) .
La1 O140 2.525(4) .
La1 O180 2.533(4) .
La1 O120 2.534(4) .
La1 O160 2.580(5) .
La2 O250 2.437(4) 1_455
La2 O230 2.470(4) 1_445
La2 O280 2.498(4) 2_645
La2 O270 2.504(5) 1_545
La2 O260 2.515(4) 2_545
La2 O210 2.515(4) .
La2 O240 2.516(5) 1_545
La2 O220 2.560(4) 1_455
O110 N110 1.329(6) .
O120 N120 1.332(7) .
O130 N130 1.322(6) .
O140 N140 1.338(7) .
O150 N150 1.329(6) .
O160 N160 1.332(6) .
O170 N170 1.320(6) .
O180 N180 1.334(6) .
O210 N210 1.330(6) .
O220 N220 1.344(6) .
O220 La2 2.560(4) 1_655
O230 N230 1.331(6) .
O230 La2 2.470(4) 1_665
O240 N240 1.332(7) .
O240 La2 2.516(5) 1_565
O250 N250 1.316(6) .
O250 La2 2.437(4) 1_655
O260 N260 1.316(7) .
O260 La2 2.515(4) 2
O270 N270 1.300(7) .
O270 La2 2.504(5) 1_565
O280 N280 1.306(6) .
O280 La2 2.498(4) 2_655
N110 C115 1.282(10) .
N110 C111 1.302(10) .
C111 C112 1.374(10) .
C112 C113 1.336(10) .
C113 C114 1.365(12) .
C113 C253 1.455(9) .
C114 C115 1.371(12) .
N120 C125 1.338(9) .
N120 C121 1.352(9) .
C121 C122 1.357(10) .
C122 C123 1.423(10) .
C123 C124 1.385(9) .
C123 C283 1.471(9) .
C124 C125 1.354(9) .
N130 C135 1.328(9) .
N130 C131 1.344(8) .
C131 C132 1.362(10) .
C132 C133 1.403(12) .
C133 C134 1.369(10) .
C133 C273 1.470(10) .
C134 C135 1.375(9) .
N140 C145 1.342(9) .
N140 C141 1.357(9) .
C141 C142 1.346(10) .
C142 C143 1.413(10) .
C143 C144 1.380(9) .
C143 C263 1.466(9) .
C144 C145 1.361(9) .
N150 C155 1.318(9) .
N150 C151 1.345(9) .
C151 C152 1.388(10) .
C152 C153 1.386(11) .
C153 C154 1.379(9) .
C153 C223 1.469(9) .
C154 C155 1.366(9) .
N160 C161 1.319(8) .
N160 C165 1.339(8) .
C161 C162 1.381(9) .
C162 C163 1.375(9) .
C163 C164 1.378(9) .
C163 C233 1.465(8) .
C164 C165 1.368(9) .
N170 C175 1.343(8) .
N170 C171 1.348(8) .
C171 C172 1.360(10) .
C172 C173 1.378(10) .
C173 C174 1.379(9) .
C173 C243 1.474(10) .
C174 C175 1.371(9) .
N180 C185 1.326(8) .
N180 C181 1.352(8) .
C181 C182 1.373(9) .
C182 C183 1.397(9) .
C183 C184 1.386(9) .
C183 C213 1.488(8) .
C184 C185 1.363(9) .
N210 C211 1.352(8) .
N210 C215 1.357(8) .
C211 C212 1.386(9) .
C212 C213 1.368(9) .
C213 C214 1.408(8) .
C214 C215 1.351(8) .
N220 C225 1.330(9) .
N220 C221 1.334(8) .
C221 C222 1.368(9) .
C222 C223 1.384(10) .
C223 C224 1.392(10) .
C224 C225 1.380(9) .
N230 C235 1.344(8) .
N230 C231 1.349(8) .
C231 C232 1.376(9) .
C232 C233 1.404(9) .
C233 C234 1.394(8) .
C234 C235 1.363(9) .
N240 C241 1.324(8) .
N240 C245 1.373(15) .
N240 C247 1.452(17) .
C241 C242 1.379(8) .
C242 C243 1.374(10) .
C243 C244 1.373(15) .
C243 C246 1.531(16) .
C244 C245 1.40(2) .
C246 C247 1.429(19) .
N250 C251 1.312(9) .
N250 C255 1.342(8) .
C251 C252 1.380(11) .
C252 C253 1.371(10) .
C253 C254 1.385(10) .
C254 C255 1.371(9) .
N260 C261 1.337(8) .
N260 C265 1.341(9) .
C261 C262 1.398(9) .
C262 C263 1.382(9) .
C263 C264 1.392(10) .
C264 C265 1.363(10) .
N270 C271 1.326(9) .
N270 C275 1.371(14) .
N270 C277 1.448(17) .
C271 C272 1.371(9) .
C272 C273 1.344(10) .
C273 C274 1.430(14) .
C273 C276 1.607(17) .
C274 C275 1.390(17) .
C276 C277 1.39(2) .
N280 C285 1.338(9) .
N280 C281 1.349(8) .
C281 C282 1.375(9) .
C282 C283 1.391(9) .
C283 C284 1.385(9) .
C284 C285 1.381(10) .
Cl1 O11 1.432(5) .
Cl1 O13 1.437(5) .
Cl1 O12 1.438(5) .
Cl1 O14 1.444(5) .
Cl2 O23 1.390(9) .
Cl2 O22 1.414(6) .
Cl2 O21 1.419(6) .
Cl2 O24 1.422(8) .
Cl3 O31 1.363(12) .
Cl3 O33 1.424(12) .
Cl3 O34 1.436(13) .
Cl3 O32 1.527(13) .
Cl3' O34' 1.337(12) .
Cl3' O33' 1.395(12) .
Cl3' O31' 1.479(13) .
Cl3' O32' 1.523(14) .
Cl4 O41 1.370(9) .
Cl4 O44 1.417(12) .
Cl4 O42 1.432(9) .
Cl4 O43 1.441(10) .
Cl4' O42' 1.371(11) .
Cl4' O43' 1.382(12) .
Cl4' O41' 1.411(10) .
Cl4' O44' 1.551(13) .
Cl5 O51 1.389(14) .
Cl5 O54 1.399(14) .
Cl5 O53 1.443(14) .
Cl5 O52 1.477(14) .
Cl5' O51' 1.363(14) .
Cl5' O54' 1.387(14) .
Cl5' O52' 1.472(14) .
Cl5' O53' 1.518(15) .
Cl6 O64 1.386(10) .
Cl6 O62 1.409(9) .
Cl6 O63 1.414(9) .
Cl6 O61 1.552(9) .
O61 C44 1.50(2) .
Cl6' O63' 1.413(10) .
Cl6' O61' 1.423(9) .
Cl6' O62' 1.432(10) .
Cl6' O64' 1.442(11) .
Cl10 C11 1.655(15) .
C11 C16 1.404(10) .
C11 C12 1.410(10) .
C12 C13 1.434(12) .
C13 C14 1.330(12) .
C14 C15 1.331(12) .
C15 C16 1.429(12) .
Cl20 C21 1.696(13) .
C21 C22 1.404(10) .
C21 C26 1.413(10) .
C22 C23 1.434(12) .
C23 C24 1.320(12) .
C24 C25 1.332(12) .
C25 C26 1.428(12) .
Cl30 C31 1.637(15) .
C31 C32 1.405(10) .
C31 C36 1.414(10) .
C32 C33 1.422(12) .
C33 C34 1.322(12) .
C34 C35 1.319(12) .
C35 C36 1.428(12) .
C41 C42 1.411(11) .
C41 C46 1.413(11) .
C42 C43 1.427(12) .
C43 C44 1.336(12) .
C44 C45 1.331(12) .
C45 C46 1.426(12) .
O1 C1 1.376(15) .
O2 C2 1.371(16) .
C4 O4' 1.139(16) .
C4 O4 1.195(17) .
O5 C5 1.242(18) .
