#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/36/1513606.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_1513606
loop_
_publ_author_name
'Duan, Jingui'
'Higuchi, Masakazu'
'Krishna, Rajamani'
'Kiyonaga, Tomokazu'
'Tsutsumi, Yosuke'
'Sato, Yohei'
'Kubota, Yoshiki'
'Takata, Masaki'
'Kitagawa, Susumu'
_publ_section_title
;
 High CO2/N2/O2/CO separation in a chemically robust porous coordination
 polymer with low binding energy
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              660
_journal_paper_doi               10.1039/c3sc52177j
_journal_volume                  5
_journal_year                    2014
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C126 H84 La3 N3 O21'
_chemical_formula_sum            'C126 H84 La3 N3 O21'
_chemical_formula_weight         2392.7
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      170
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   34.2658(14)
_cell_length_b                   34.2658(14)
_cell_length_c                   21.8681(14)
_cell_measurement_reflns_used    46092
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.60
_cell_volume                     22236.3(19)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63729
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             7200.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.33
_refine_diff_density_min         -0.93
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  11708 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1339
_refine_ls_number_reflns         25026
_refine_ls_number_restraints     1539
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.066
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1357P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2573
_reflns_number_gt                16509
_reflns_number_total             25026
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c3sc52177j.txt
_cod_data_source_block           SX232
_cod_database_code               1513606
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +X-Y,+X,5/6+Z
3 -Y,+X-Y,2/3+Z
4 -X,-Y,1/2+Z
5 -X+Y,-X,1/3+Z
6 +Y,-X+Y,1/6+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
La1 La 0.04516(4) -0.03081(3) 0.66368(12) 0.0315(2) Uani 1 6 d .
La2A La 0.40953(4) 0.69778(4) 0.37481(12) 0.0408(3) Uani 1 6 d .
La3A La 0.36418(4) 0.62098(4) 0.54099(12) 0.0418(3) Uani 1 6 d .
O1 O 0.1301(4) 0.0385(4) 0.6928(6) 0.0473(10) Uani 1 6 d .
O2 O -0.0148(5) -0.1156(5) 0.6403(6) 0.070(2) Uani 1 6 d .
O3 O -0.0183(4) -0.0250(5) 0.6195(6) 0.0573(19) Uani 1 6 d .
O4 O 0.0574(4) -0.0365(3) 0.5518(5) 0.0418(9) Uani 1 6 d .
O5 O 0.0495(4) -0.0542(5) 0.7727(6) 0.0544(17) Uani 1 6 d .
O6 O 0.0357(4) 0.0244(4) 0.7263(6) 0.0517(10) Uani 1 6 d .
O10 O 0.4301(4) 0.7149(4) 0.2615(6) 0.0465(17) Uani 1 6 d .
O11 O 0.3449(4) 0.6474(4) 0.3177(6) 0.0505(16) Uani 1 6 d .
O12 O 0.4906(3) 0.7287(4) 0.3914(4) 0.0403(8) Uani 1 6 d .
O13 O 0.3431(5) 0.6913(5) 0.4258(6) 0.0550(18) Uani 1 6 d .
O14 O 0.4343(5) 0.7799(4) 0.3999(6) 0.0593(17) Uani 1 6 d .
O15 O 0.4143(4) 0.7123(4) 0.4938(6) 0.0451(11) Uani 1 6 d .
O20 O 0.3119(4) 0.6347(4) 0.4843(7) 0.0570(16) Uani 1 6 d .
O21 O 0.3582(5) 0.6817(4) 0.5916(6) 0.063(2) Uani 1 6 d .
O22 O 0.3920(4) 0.5696(4) 0.5591(5) 0.0446(9) Uani 1 6 d .
O23 O 0.3816(4) 0.6172(4) 0.4267(6) 0.0443(6) Uani 1 6 d .
O24 O 0.3017(4) 0.5408(4) 0.5154(6) 0.0515(9) Uani 1 6 d .
O25 O 0.4450(4) 0.6763(5) 0.5635(6) 0.0606(19) Uani 1 6 d .
O26 O 0.4280(4) 0.6355(4) 0.3527(5) 0.0437(7) Uani 1 6 d .
O30 O 0.0858(5) -0.0752(4) 0.6541(6) 0.0706(16) Uani 1 6 d .
O37 O -0.2524(4) -0.6229(4) 0.4927(6) 0.0470(13) Uani 1 6 d .
N16 N 0.1250(4) -0.1081(5) 0.6337(6) 0.0726(17) Uani 1 6 d .
N17A N 0.4669(5) 0.5751(7) 0.5296(8) 0.0474(14) Uiso 0.439(11) 6 d .
N17B N 0.4144(6) 0.5171(5) 0.5938(7) 0.0479(15) Uiso 0.561(11) 6 d .
N18A N 0.5581(6) 0.7934(5) 0.3647(6) 0.0420(11) Uiso 0.585(12) 6 d .
N18B N 0.5560(8) 0.7430(7) 0.4219(8) 0.0413(11) Uiso 0.415(12) 6 d .
C4 C 0.0704(5) -0.0907(6) 0.4923(8) 0.0445(8) Uani 1 6 d .
C5 C -0.1749(3) -0.5783(3) 0.5397(6) 0.0501(11) Uani 1 6 d .
C7 C -0.1324(6) 0.3198(6) 0.6418(9) 0.0527(10) Uani 1 6 d .
C8 C -0.2454(6) 0.2619(6) 0.7068(10) 0.0530(11) Uani 1 6 d .
C9 C 0.1707(7) 0.1042(7) 0.6432(9) 0.0472(9) Uani 1 6 d .
C11 C -0.0930(6) 0.3191(6) 0.6465(9) 0.0526(9) Uani 1 6 d .
C12 C 0.1331(6) 0.0624(7) 0.6509(10) 0.0482(10) Uani 1 6 d .
C14 C 0.1638(5) -0.3732(5) 0.5490(8) 0.0545(9) Uani 1 6 d .
C15 C -0.0041(6) 0.0178(6) 0.7519(10) 0.0515(9) Uani 1 6 d .
C16A C 0.4296(4) 0.5839(6) 0.5369(7) 0.0472(12) Uiso 0.439(11) 6 d .
C16B C 0.5012(10) 0.6122(9) 0.4937(14) 0.049(2) Uiso 0.439(11) 6 d .
C16C C 0.4938(9) 0.5530(10) 0.5343(14) 0.048(2) Uiso 0.439(11) 6 d .
C16D C 0.4186(6) 0.5556(6) 0.5608(8) 0.0471(12) Uiso 0.561(11) 6 d .
C16E C 0.3720(7) 0.4946(9) 0.6276(12) 0.048(2) Uiso 0.561(11) 6 d .
C16F C 0.4280(8) 0.4853(8) 0.6147(11) 0.051(2) Uiso 0.561(11) 6 d .
C17A C 0.5321(4) 0.7486(5) 0.3943(7) 0.0410(9) Uiso 0.585(12) 6 d .
C17B C 0.6057(5) 0.8266(7) 0.3577(10) 0.044(2) Uiso 0.585(12) 6 d .
C17C C 0.5435(7) 0.8202(8) 0.3308(11) 0.045(2) Uiso 0.585(12) 6 d .
C17D C 0.5303(5) 0.7590(6) 0.3862(10) 0.0410(9) Uiso 0.415(12) 6 d .
C17E C 0.6026(7) 0.7575(10) 0.4389(13) 0.043(2) Uiso 0.415(12) 6 d .
C17F C 0.5389(10) 0.7009(8) 0.4561(14) 0.041(2) Uiso 0.415(12) 6 d .
C18 C 0.4596(6) 0.3314(7) 0.5178(10) 0.0462(8) Uani 1 6 d .
C19 C 0.1727(7) 0.1383(6) 0.6127(9) 0.0469(10) Uani 1 6 d .
C20 C 0.2926(7) 0.2231(6) 0.6032(9) 0.0461(9) Uani 1 6 d .
C21 C 0.0354(6) 0.2870(6) 0.6635(7) 0.0514(9) Uani 1 6 d .
C22 C 0.0688(7) -0.2126(6) 0.4820(9) 0.0480(8) Uani 1 6 d .
C23 C 0.0435(5) -0.1254(6) 0.5251(7) 0.0460(8) Uani 1 6 d .
C25 C 0.0689(6) -0.1724(6) 0.4802(8) 0.0471(8) Uani 1 6 d .
C26 C 0.2547(6) 0.1848(6) 0.6211(9) 0.0464(9) Uani 1 6 d .
C27 C 0.2520(6) 0.2496(6) 0.5385(7) 0.0463(9) Uani 1 6 d .
C28 C 0.0003(5) 0.2054(7) 0.6836(9) 0.0521(8) Uani 1 6 d .
C29 C 0.4163(6) 0.3679(6) 0.4989(7) 0.0453(7) Uani 1 6 d .
C30 C 0.0135(4) 0.0900(4) 0.7001(6) 0.0526(9) Uani 1 6 d .
C31 C 0.4172(6) 0.3328(8) 0.5194(8) 0.0453(7) Uani 1 6 d .
C32 C -0.0405(6) 0.2502(6) 0.6893(6) 0.0520(8) Uani 1 6 d .
C33 C 0.2112(6) 0.2100(6) 0.5562(8) 0.0467(9) Uani 1 6 d .
C34 C 0.0403(6) -0.3743(6) 0.5208(6) 0.0517(8) Uani 1 6 d .
C35 C 0.0839(7) -0.2940(7) 0.5105(6) 0.0514(8) Uani 1 6 d .
C36 C -0.0018(6) 0.2508(7) 0.6792(6) 0.0517(8) Uani 1 6 d .
C38 C 0.1993(3) -0.3475(4) 0.5060(5) 0.0550(9) Uani 1 6 d .
C39 C 0.0968(6) -0.0947(6) 0.4502(8) 0.0449(9) Uani 1 6 d .
C40 C 0.1982(3) -0.3151(4) 0.4689(6) 0.0550(9) Uani 1 6 d .
C41 C 0.3769(6) 0.2940(6) 0.5414(6) 0.0455(8) Uani 1 6 d .
C42 C 0.0395(6) -0.2487(6) 0.5247(9) 0.0495(8) Uani 1 6 d .
C43 C 0.3354(6) 0.2941(6) 0.5399(6) 0.0452(7) Uani 1 6 d .
C44 C -0.1617(6) 0.2638(6) 0.7182(9) 0.0529(10) Uani 1 6 d .
C45 C 0.0745(6) -0.0447(6) 0.5028(9) 0.0426(8) Uani 1 6 d .
C46 C -0.0055(6) 0.3277(6) 0.6678(7) 0.0517(9) Uani 1 6 d .
C47 C 0.1250(6) -0.3338(8) 0.5162(11) 0.0535(8) Uani 1 6 d .
C48 C 0.2952(6) 0.2584(6) 0.5598(8) 0.0460(8) Uani 1 6 d .
C49 C 0.2349(3) -0.3559(4) 0.5013(5) 0.0553(10) Uani 1 6 d .
C50 C 0.4861(6) 0.3492(6) 0.4739(9) 0.0467(9) Uani 1 6 d .
C51 C 0.0097(4) 0.1283(3) 0.6938(5) 0.0527(9) Uani 1 6 d .
C52 C 0.1452(6) 0.4132(6) 0.5797(9) 0.0524(9) Uani 1 6 d .
C53 C 0.0404(7) -0.2929(7) 0.5191(6) 0.0504(7) Uani 1 6 d .
C54 C 0.2112(6) 0.1148(6) 0.6679(9) 0.0473(10) Uani 1 6 d .
C55 C 0.0269(6) 0.1584(6) 0.6374(9) 0.0528(9) Uani 1 6 d .
C56 C 0.0818(6) -0.3346(8) 0.5115(7) 0.0520(8) Uani 1 6 d .
C57 C 0.0941(6) -0.1357(6) 0.4423(8) 0.0459(9) Uani 1 6 d .
C58 C -0.1219(6) 0.2607(6) 0.7222(9) 0.0527(9) Uani 1 6 d .
C60 C 0.4016(6) 0.4810(6) 0.4211(8) 0.0446(7) Uani 1 6 d .
C61 C -0.0438(6) 0.2891(6) 0.6839(6) 0.0519(8) Uani 1 6 d .
C62 C 0.0096(6) -0.2465(6) 0.5616(9) 0.0493(8) Uani 1 6 d .
C63 C 0.0774(6) 0.3718(6) 0.6352(9) 0.0516(9) Uani 1 6 d .
C64 C 0.4045(6) 0.4406(6) 0.4362(8) 0.0447(7) Uani 1 6 d .
C65 C -0.1422(3) -0.5737(3) 0.5814(5) 0.0509(11) Uani 1 6 d .
C66 C -0.0962(3) -0.4957(3) 0.5532(6) 0.0515(10) Uani 1 6 d .
C67 C -0.0523(6) -0.4541(6) 0.5543(9) 0.0516(10) Uani 1 6 d .
C69 C 0.2693(3) -0.3320(4) 0.4595(6) 0.0557(10) Uani 1 6 d .
C70 C 0.5742(5) 0.3170(6) 0.5044(8) 0.0475(9) Uani 1 6 d .
C71 C 0.1962(6) 0.4949(6) 0.5945(9) 0.0529(10) Uani 1 6 d .
C72 C 0.0341(6) 0.3270(6) 0.6573(7) 0.0514(8) Uani 1 6 d .
C73 C 0.2681(3) -0.2997(4) 0.4223(5) 0.0558(11) Uani 1 6 d .
C74 C -0.0154(4) 0.1371(3) 0.7359(6) 0.0525(9) Uani 1 6 d .
C75 C 0.2513(6) 0.1508(6) 0.6619(9) 0.0467(10) Uani 1 6 d .
C77 C 0.0015(6) -0.3313(7) 0.5276(6) 0.0509(8) Uani 1 6 d .
C78 C 0.0119(7) -0.2075(6) 0.5622(9) 0.0486(8) Uani 1 6 d .
C79 C 0.3406(6) 0.4186(6) 0.4983(8) 0.0453(7) Uani 1 6 d .
C80 C 0.5362(5) 0.3216(5) 0.5091(8) 0.0471(9) Uani 1 6 d .
C81 C -0.0076(4) 0.0605(3) 0.7484(6) 0.0522(9) Uani 1 6 d .
C82 C 0.3733(6) 0.3696(6) 0.4959(7) 0.0449(7) Uani 1 6 d .
C83 C 0.3374(6) 0.4551(6) 0.4813(8) 0.0453(7) Uani 1 6 d .
C84 C 0.0824(6) 0.4116(6) 0.6612(8) 0.0517(10) Uani 1 6 d .
C85 C 0.1070(6) 0.3724(6) 0.5983(9) 0.0517(10) Uani 1 6 d .
C86 C 0.0005(7) -0.3746(6) 0.5286(5) 0.0511(8) Uani 1 6 d .
C87 C 0.3668(6) 0.5287(6) 0.4301(7) 0.0444(7) Uani 1 6 d .
C88 C -0.0327(4) 0.0693(3) 0.7905(5) 0.0522(9) Uani 1 6 d .
C89 C 0.2115(6) 0.1781(6) 0.5982(9) 0.0465(9) Uani 1 6 d .
C90 C 0.2268(6) 0.4956(6) 0.5586(10) 0.0530(10) Uani 1 6 d .
C91 C 0.0216(6) 0.1955(6) 0.6421(10) 0.0527(9) Uani 1 6 d .
C92 C 0.3990(6) 0.5615(6) 0.3918(8) 0.0442(6) Uani 1 6 d .
C93 C -0.2097(6) 0.2941(6) 0.6718(9) 0.0529(10) Uani 1 6 d .
C94 C -0.0222(5) 0.1739(6) 0.7353(9) 0.0523(9) Uani 1 6 d .
C95 C 0.5068(6) 0.3028(5) 0.5565(8) 0.0468(9) Uani 1 6 d .
C96 C 0.2736(6) 0.5379(6) 0.5545(10) 0.0535(10) Uani 1 6 d .
C97 C 0.6033(5) 0.3352(6) 0.4588(8) 0.0479(10) Uani 1 6 d .
C98 C -0.1289(4) -0.5002(3) 0.5115(6) 0.0511(10) Uani 1 6 d .
C99 C 0.3730(6) 0.4117(6) 0.4737(8) 0.0451(7) Uani 1 6 d .
C100 C -0.1682(3) -0.5415(3) 0.5048(5) 0.0506(11) Uani 1 6 d .
C101 C 0.3683(6) 0.4865(5) 0.4454(7) 0.0447(7) Uani 1 6 d .
C102 C 0.1800(6) 0.4131(6) 0.5445(10) 0.0526(10) Uani 1 6 d .
C103 C -0.1677(6) 0.2949(6) 0.6751(9) 0.0528(10) Uani 1 6 d .
C104 C 0.5305(6) 0.3490(6) 0.4645(8) 0.0473(9) Uani 1 6 d .
C105 C -0.0458(6) -0.4186(6) 0.5232(9) 0.0515(9) Uani 1 6 d .
C106 C 0.1557(6) -0.3119(6) 0.4757(9) 0.0544(9) Uani 1 6 d .
C107 C 0.1199(6) 0.4505(6) 0.6474(8) 0.0525(10) Uani 1 6 d .
C108 C 0.3364(6) 0.3312(7) 0.5178(7) 0.0453(8) Uani 1 6 d .
C109 C -0.0866(6) 0.2888(5) 0.6874(8) 0.0525(9) Uani 1 6 d .
C111 C 0.0396(5) -0.1694(5) 0.5254(7) 0.0471(8) Uani 1 6 d .
C112 C 0.4338(6) 0.5118(6) 0.3822(8) 0.0445(7) Uani 1 6 d .
C113 C -0.1154(6) -0.4629(6) 0.4805(8) 0.0514(10) Uani 1 6 d .
C114 C -0.2381(6) 0.2369(6) 0.7479(9) 0.0532(11) Uani 1 6 d .
C116 C -0.1029(3) -0.5324(4) 0.5881(5) 0.0515(11) Uani 1 6 d .
C119 C 0.4676(6) 0.3055(5) 0.5648(9) 0.0465(9) Uani 1 6 d .
C120 C -0.0366(4) 0.1076(4) 0.7842(5) 0.0525(9) Uani 1 6 d .
C121 C 0.5623(6) 0.3664(6) 0.4169(8) 0.0480(10) Uani 1 6 d .
C122 C -0.2181(4) -0.6224(4) 0.5326(8) 0.0487(12) Uani 1 6 d .
C124 C -0.0785(6) -0.4243(6) 0.4840(8) 0.0516(10) Uani 1 6 d .
C125 C 0.1286(6) -0.3688(5) 0.5567(8) 0.0541(9) Uani 1 6 d .
C128 C 0.4339(6) 0.5559(6) 0.3669(8) 0.0445(7) Uani 1 6 d .
C131 C 0.2326(4) -0.2912(4) 0.4270(6) 0.0556(10) Uani 1 6 d .
C132 C 0.1514(6) 0.4525(6) 0.6090(10) 0.0526(9) Uani 1 6 d .
C134 C -0.1987(6) 0.2375(6) 0.7545(9) 0.0532(10) Uani 1 6 d .
C135 C 0.5987(5) 0.3597(6) 0.4105(8) 0.0482(10) Uani 1 6 d .
C136 C 0.2210(6) 0.4533(6) 0.5341(9) 0.0530(10) Uani 1 6 d .
C142 C -0.2893(6) 0.2591(6) 0.6974(10) 0.0531(12) Uani 1 6 d .
C149 C 0.4023(6) 0.6056(6) 0.3877(9) 0.0442(6) Uani 1 6 d .
C150 C 0.6440(5) 0.3275(6) 0.4542(8) 0.0480(11) Uani 1 6 d .
C151 C 0.3097(5) -0.3385(6) 0.4575(9) 0.0557(11) Uani 1 6 d .
C152 C 0.0847(5) -0.1119(5) 0.6632(8) 0.0719(17) Uani 1 6 d .
C153 C 0.1547(7) -0.0642(5) 0.6038(9) 0.074(2) Uani 1 6 d .
C154 C 0.1554(6) -0.1248(6) 0.6170(9) 0.0741(19) Uani 1 6 d .
H7 H -0.13407 0.33937 0.61256 0.0633 Uiso 1 6 calc R
H11 H -0.0683 0.33955 0.62201 0.0631 Uiso 1 6 calc R
H14 H 0.16621 -0.39479 0.5734 0.0653 Uiso 1 6 calc R
H15A H 0.14043 -0.04561 0.60521 0.1113 Uiso 1 6 calc R
H15B H 0.15974 -0.06926 0.56111 0.1113 Uiso 1 6 calc R
H15C H 0.18369 -0.04874 0.6253 0.1113 Uiso 1 6 calc R
H15D H 0.14498 -0.15425 0.63618 0.1112 Uiso 1 6 calc R
H15E H 0.1859 -0.10353 0.63131 0.1112 Uiso 1 6 calc R
H15F H 0.15558 -0.12783 0.57251 0.1112 Uiso 1 6 calc R
H16A H 0.43757 0.61131 0.51649 0.0566 Uiso 0.439(11) 6 calc R
H16B H 0.52668 0.60723 0.48688 0.0734 Uiso 0.439(11) 6 calc R
H16C H 0.51159 0.64055 0.51579 0.0734 Uiso 0.439(11) 6 calc R
H16D H 0.48844 0.61361 0.45423 0.0734 Uiso 0.439(11) 6 calc R
H16E H 0.52232 0.57086 0.51236 0.0726 Uiso 0.439(11) 6 calc R
H16F H 0.4772 0.52285 0.51636 0.0726 Uiso 0.439(11) 6 calc R
H16G H 0.50009 0.55061 0.57749 0.0726 Uiso 0.439(11) 6 calc R
H16H H 0.44543 0.57217 0.53757 0.0565 Uiso 0.561(11) 6 calc R
H16I H 0.36933 0.46797 0.64838 0.0726 Uiso 0.561(11) 6 calc R
H16J H 0.34676 0.48525 0.59924 0.0726 Uiso 0.561(11) 6 calc R
H16K H 0.37153 0.51533 0.65803 0.0726 Uiso 0.561(11) 6 calc R
H16L H 0.40313 0.46062 0.63703 0.0767 Uiso 0.561(11) 6 calc R
H16M H 0.45426 0.50075 0.64168 0.0767 Uiso 0.561(11) 6 calc R
H16N H 0.43595 0.47302 0.5793 0.0767 Uiso 0.561(11) 6 calc R
H17A H 0.54714 0.73551 0.41505 0.0492 Uiso 0.585(12) 6 calc R
H17B H 0.6239 0.81629 0.37931 0.0666 Uiso 0.585(12) 6 calc R
H17C H 0.61155 0.85548 0.37483 0.0666 Uiso 0.585(12) 6 calc R
H17D H 0.6136 0.83045 0.31416 0.0666 Uiso 0.585(12) 6 calc R
H17E H 0.5105 0.80385 0.32824 0.0677 Uiso 0.585(12) 6 calc R
H17F H 0.55626 0.82577 0.28954 0.0677 Uiso 0.585(12) 6 calc R
H17G H 0.55378 0.84893 0.35185 0.0677 Uiso 0.585(12) 6 calc R
H17H H 0.54159 0.78646 0.3641 0.0492 Uiso 0.415(12) 6 calc R
H17I H 0.62266 0.78766 0.42223 0.0640 Uiso 0.415(12) 6 calc R
H17J H 0.61114 0.73627 0.42236 0.0640 Uiso 0.415(12) 6 calc R
H17K H 0.60533 0.75844 0.48359 0.0640 Uiso 0.415(12) 6 calc R
H17L H 0.506 0.68343 0.45242 0.0612 Uiso 0.415(12) 6 calc R
H17M H 0.54724 0.70765 0.49925 0.0612 Uiso 0.415(12) 6 calc R
H17N H 0.55196 0.68342 0.43943 0.0612 Uiso 0.415(12) 6 calc R
H19 H 0.14499 0.13522 0.59927 0.0563 Uiso 1 6 calc R
H20 H 0.32033 0.22811 0.61991 0.0553 Uiso 1 6 calc R
H21 H 0.06242 0.28631 0.65647 0.0617 Uiso 1 6 calc R
H22 H 0.0879 -0.21715 0.45516 0.0576 Uiso 1 6 calc R
H23 H 0.02397 -0.12149 0.55202 0.0552 Uiso 1 6 calc R
H27 H 0.25041 0.27062 0.51182 0.0555 Uiso 1 6 calc R
H29 H 0.44362 0.39318 0.4854 0.0543 Uiso 1 6 calc R
H30 H 0.03067 0.08405 0.67138 0.0631 Uiso 1 6 calc R
H32 H -0.06642 0.22266 0.70054 0.0623 Uiso 1 6 calc R
H33 H 0.1833 0.20475 0.53972 0.0561 Uiso 1 6 calc R
H34 H 0.03992 -0.40224 0.52176 0.0620 Uiso 1 6 calc R
H35 H 0.11179 -0.26703 0.50463 0.0617 Uiso 1 6 calc R
H39 H 0.11702 -0.06945 0.42623 0.0539 Uiso 1 6 calc R
H41 H 0.37803 0.2686 0.55667 0.0546 Uiso 1 6 calc R
H46 H -0.00585 0.3551 0.66379 0.0620 Uiso 1 6 calc R
H49 H 0.23569 -0.37799 0.52666 0.0664 Uiso 1 6 calc R
H50 H 0.47815 0.36397 0.44389 0.0560 Uiso 1 6 calc R
H54 H 0.21052 0.09226 0.69396 0.0567 Uiso 1 6 calc R
H55 H 0.03982 0.1522 0.60295 0.0633 Uiso 1 6 calc R
H57 H 0.11029 -0.13912 0.40939 0.0550 Uiso 1 6 calc R
H58 H -0.12036 0.2396 0.74872 0.0632 Uiso 1 6 calc R
H62 H -0.01148 -0.27131 0.58542 0.0592 Uiso 1 6 calc R
H64 H 0.42738 0.43571 0.42005 0.0536 Uiso 1 6 calc R
H65 H -0.14671 -0.59878 0.60525 0.0611 Uiso 1 6 calc R
H67 H -0.02835 -0.45281 0.57783 0.0619 Uiso 1 6 calc R
H70 H 0.57938 0.30037 0.5348 0.0570 Uiso 1 6 calc R
H71 H 0.20208 0.52246 0.61286 0.0635 Uiso 1 6 calc R
H73 H 0.29165 -0.28334 0.39372 0.0670 Uiso 1 6 calc R
H75 H 0.27675 0.15405 0.68377 0.0560 Uiso 1 6 calc R
H77 H -0.02558 -0.33059 0.533 0.0611 Uiso 1 6 calc R
H78 H -0.00724 -0.20412 0.59044 0.0583 Uiso 1 6 calc R
H79 H 0.32012 0.3979 0.52741 0.0544 Uiso 1 6 calc R
H83 H 0.3128 0.45803 0.49531 0.0544 Uiso 1 6 calc R
H84 H 0.06001 0.41106 0.68751 0.0620 Uiso 1 6 calc R
H85 H 0.10313 0.34463 0.58322 0.0620 Uiso 1 6 calc R
H87 H 0.34358 0.53301 0.44679 0.0533 Uiso 1 6 calc R
H88 H -0.04719 0.04915 0.82352 0.0626 Uiso 1 6 calc R
H91 H 0.03534 0.21715 0.61044 0.0632 Uiso 1 6 calc R
H93 H -0.21319 0.31468 0.64668 0.0635 Uiso 1 6 calc R
H94 H -0.03959 0.17843 0.76531 0.0628 Uiso 1 6 calc R
H95 H 0.51326 0.28664 0.58614 0.0562 Uiso 1 6 calc R
H100 H -0.19056 -0.54467 0.47634 0.0607 Uiso 1 6 calc R
H102 H 0.17564 0.38562 0.52774 0.0631 Uiso 1 6 calc R
H106 H 0.1515 -0.29256 0.44867 0.0653 Uiso 1 6 calc R
H107 H 0.12425 0.4776 0.66552 0.0629 Uiso 1 6 calc R
H108 H 0.30853 0.33087 0.5172 0.0544 Uiso 1 6 calc R
H112 H 0.45575 0.50601 0.36483 0.0534 Uiso 1 6 calc R
H113 H -0.13608 -0.46434 0.45038 0.0617 Uiso 1 6 calc R
H114 H -0.2623 0.21754 0.77388 0.0639 Uiso 1 6 calc R
H116 H -0.08054 -0.52926 0.61657 0.0619 Uiso 1 6 calc R
H119 H 0.4477 0.2917 0.59833 0.0558 Uiso 1 6 calc R
H120 H -0.05372 0.1136 0.81296 0.0629 Uiso 1 6 calc R
H121 H 0.55854 0.38415 0.38664 0.0576 Uiso 1 6 calc R
H124 H -0.07461 -0.39995 0.45896 0.0620 Uiso 1 6 calc R
H125 H 0.10602 -0.3864 0.586 0.0649 Uiso 1 6 calc R
H128 H 0.45664 0.57832 0.34168 0.0534 Uiso 1 6 calc R
H131 H 0.23177 -0.26914 0.40165 0.0667 Uiso 1 6 calc R
H134 H -0.19632 0.21916 0.78524 0.0639 Uiso 1 6 calc R
H135 H 0.6187 0.37053 0.37657 0.0578 Uiso 1 6 calc R
H136 H 0.2445 0.45301 0.51153 0.0636 Uiso 1 6 calc R
H152 H 0.06225 -0.13725 0.68487 0.0863 Uiso 1 6 calc R
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
La La -0.2871 2.4523
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 La1 O2 154.0(6) yes . .
O1 La1 O3 127.7(5) yes . .
O1 La1 O4 98.5(3) yes . .
O1 La1 O4 141.3(4) yes . 6_555
O1 La1 O5 81.5(4) yes . .
O1 La1 O5 47.3(4) yes . 2_554
O1 La1 O6 72.5(4) yes . .
O1 La1 O30 82.9(4) yes . .
O1 La1 C45 161.8(5) yes . 6_555
O2 La1 O3 77.4(6) yes . .
O2 La1 O4 78.1(4) yes . .
O2 La1 O4 46.2(4) yes . 6_555
O2 La1 O5 88.3(4) yes . .
O2 La1 O5 141.7(4) yes . 2_554
O2 La1 O6 128.3(5) yes . .
O2 La1 O30 71.4(5) yes . .
O2 La1 C45 22.0(5) yes . 6_555
O3 La1 O4 79.2(5) yes . .
O3 La1 O4 69.6(4) yes . 6_555
O3 La1 O5 125.6(5) yes . .
O3 La1 O5 88.3(5) yes . 2_554
O3 La1 O6 72.5(5) yes . .
O3 La1 O30 141.7(5) yes . .
O3 La1 C45 66.8(5) yes . 6_555
O4 La1 O4 119.8(3) yes . 6_555
O4 La1 O5 148.5(5) yes . .
O4 La1 O5 64.3(3) yes . 2_554
O4 La1 O6 133.5(4) yes . .
O4 La1 O30 73.1(4) yes . .
O4 La1 C45 95.1(4) yes . 6_555
O4 La1 O5 63.3(4) yes 6_555 .
O4 La1 O5 155.1(4) yes 6_555 2_554
O4 La1 O6 83.8(4) yes 6_555 .
O4 La1 O30 102.1(4) yes 6_555 .
O4 La1 C45 25.5(5) yes 6_555 6_555
O5 La1 O5 127.8(4) yes . 2_554
O5 La1 O6 76.9(5) yes . .
O5 La1 O30 75.7(5) yes . .
O5 La1 C45 80.6(4) yes . 6_555
O5 La1 O6 78.4(4) yes 2_554 .
O5 La1 O30 102.5(4) yes 2_554 .
O5 La1 C45 150.9(5) yes 2_554 6_555
O6 La1 O30 145.4(5) yes . .
O6 La1 C45 106.3(4) yes . 6_555
O30 La1 C45 89.6(4) yes . 6_555
O10 La2A O11 73.0(4) yes . .
O10 La2A O12 85.5(4) yes . .
O10 La2A O13 126.8(5) yes . .
O10 La2A O14 93.0(4) yes . .
O10 La2A O15 157.8(3) yes . .
O10 La2A O23 124.1(4) yes . .
O10 La2A O26 81.6(5) yes . .
O10 La2A O37 70.0(5) yes . 2_564
O10 La2A C122 81.8(5) yes . 2_564
O10 La2A C149 101.4(5) yes . .
O11 La2A O12 146.7(5) yes . .
O11 La2A O13 71.6(5) yes . .
O11 La2A O14 126.0(6) yes . .
O11 La2A O15 127.1(4) yes . .
O11 La2A O23 75.6(4) yes . .
O11 La2A O26 79.9(5) yes . .
O11 La2A O37 72.0(5) yes . 2_564
O11 La2A C122 100.6(5) yes . 2_564
O11 La2A C149 74.5(5) yes . .
O12 La2A O13 140.7(4) yes . .
O12 La2A O14 79.2(5) yes . .
O12 La2A O15 79.8(4) yes . .
O12 La2A O23 97.3(4) yes . .
O12 La2A O26 71.9(4) yes . .
O12 La2A O37 124.4(4) yes . 2_564
O12 La2A C122 101.2(4) yes . 2_564
O12 La2A C149 85.6(5) yes . .
O13 La2A O14 77.5(5) yes . .
O13 La2A O15 62.2(4) yes . .
O13 La2A O23 82.9(5) yes . .
O13 La2A O26 128.2(4) yes . .
O13 La2A O37 62.0(5) yes . 2_564
O13 La2A C122 67.3(5) yes . 2_564
O13 La2A C149 105.9(5) yes . .
O14 La2A O15 68.0(4) yes . .
O14 La2A O23 142.5(4) yes . .
O14 La2A O26 150.9(4) yes . .
O14 La2A O37 54.5(5) yes . 2_564
O14 La2A C122 25.6(5) yes . 2_564
O14 La2A C149 158.1(5) yes . .
O15 La2A O23 74.5(4) yes . .
O15 La2A O26 109.0(4) yes . .
O15 La2A O37 105.0(4) yes . 2_564
O15 La2A C122 84.8(5) yes . 2_564
O15 La2A C149 94.0(5) yes . .
O23 La2A O26 48.0(4) yes . .
O23 La2A O37 138.0(4) yes . 2_564
O23 La2A C122 149.3(5) yes . 2_564
O23 La2A C149 24.9(5) yes . .
O26 La2A O37 144.6(4) yes . 2_564
O26 La2A C122 162.5(4) yes . 2_564
O26 La2A C149 23.2(4) yes . .
O37 La2A C122 28.8(4) yes 2_564 2_564
O37 La2A C149 146.5(5) yes 2_564 .
C122 La2A C149 172.8(5) yes 2_564 .
O10 La3A O15 136.5(4) yes 5_565 .
O10 La3A O20 75.0(4) yes 5_565 .
O10 La3A O21 82.4(4) yes 5_565 .
O10 La3A O22 95.4(3) yes 5_565 .
O10 La3A O23 125.4(4) yes 5_565 .
O10 La3A O24 50.2(4) yes 5_565 .
O10 La3A O25 142.3(4) yes 5_565 .
O10 La3A O37 72.3(4) yes 5_565 6_665
O10 La3A C96 25.8(5) yes 5_565 .
O10 La3A C142 149.6(4) yes 5_565 2_664
O15 La3A O20 72.7(4) yes . .
O15 La3A O21 60.1(4) yes . .
O15 La3A O22 127.4(4) yes . .
O15 La3A O23 71.5(4) yes . .
O15 La3A O24 143.6(4) yes . .
O15 La3A O25 54.5(5) yes . .
O15 La3A O37 104.8(4) yes . 6_665
O15 La3A C96 146.3(6) yes . .
O15 La3A C142 29.8(5) yes . 2_664
O20 La3A O21 71.4(5) yes . .
O20 La3A O22 146.0(4) yes . .
O20 La3A O23 74.1(5) yes . .
O20 La3A O24 78.1(4) yes . .
O20 La3A O25 127.0(5) yes . .
O20 La3A O37 126.0(4) yes . 6_665
O20 La3A C96 73.7(5) yes . .
O20 La3A C142 102.5(5) yes . 2_664
O21 La3A O22 140.7(4) yes . .
O21 La3A O23 126.7(5) yes . .
O21 La3A O24 129.0(5) yes . .
O21 La3A O25 78.3(5) yes . .
O21 La3A O37 62.6(5) yes . 6_665
O21 La3A C96 106.0(6) yes . .
O21 La3A C142 68.5(5) yes . 2_664
O22 La3A O23 86.4(4) yes . .
O22 La3A O24 71.2(4) yes . .
O22 La3A O25 80.2(5) yes . .
O22 La3A O37 79.2(4) yes . 6_665
O22 La3A C96 83.7(5) yes . .
O22 La3A C142 101.5(4) yes . 2_664
O23 La3A O24 79.9(4) yes . .
O23 La3A O25 91.9(4) yes . .
O23 La3A O37 158.5(4) yes . 6_665
O23 La3A C96 101.7(5) yes . .
O23 La3A C142 81.0(5) yes . 2_664
O24 La3A O25 150.6(6) yes . .
O24 La3A O37 109.9(5) yes . 6_665
O24 La3A C96 24.5(6) yes . .
O24 La3A C142 160.0(5) yes . 2_664
O25 La3A O37 70.1(4) yes . 6_665
O25 La3A C96 158.2(6) yes . .
O25 La3A C142 24.7(5) yes . 2_664
O37 La3A C96 92.6(5) yes 6_665 .
O37 La3A C142 86.2(5) yes 6_665 2_664
C96 La3A C142 174.3(6) yes . 2_664
La1 O1 C12 96.0(10) yes . .
La1 O2 C45 99.7(15) yes . 6_555
La1 O3 C15 135.7(16) yes . 2_554
La1 O4 La1 107.6(4) yes . 2_554
La1 O4 C45 156.9(14) yes . .
La1 O4 C45 87.8(10) yes 2_554 .
La1 O5 La1 107.8(6) yes . 6_555
La1 O5 C12 157.0(14) yes . 6_555
La1 O5 C12 92.6(10) yes 6_555 6_555
La1 O6 C15 126.3(9) yes . .
La2A O10 La3A 110.9(5) yes . 3_664
La2A O10 C96 146.9(12) yes . 3_664
La3A O10 C96 91.7(11) yes 3_664 3_664
La2A O11 C150 145.6(12) yes . 2_554
La2A O13 C151 137.3(15) yes . 1_565
La2A O14 C122 95.7(8) yes . 2_564
La2A O15 La3A 101.5(4) yes . .
La2A O15 C142 119.0(11) yes . 2_664
La3A O15 C142 80.2(9) yes . 2_664
La3A O20 C151 142.1(10) yes . 1_565
La3A O21 C150 134.2(12) yes . 6_565
La2A O23 La3A 109.3(5) yes . .
La2A O23 C149 94.0(10) yes . .
La3A O23 C149 145.9(14) yes . .
La3A O24 C96 97.6(10) yes . .
La3A O25 C142 101.9(13) yes . 2_664
La2A O26 C149 101.8(14) yes . .
La1 O30 C152 147.0(11) yes . .
La2A O37 La3A 103.7(4) yes 6_445 2_544
La2A O37 C122 80.6(7) yes 6_445 .
La3A O37 C122 124.9(11) yes 2_544 .
C152 N16 C153 115.0(16) yes . .
C152 N16 C154 153.5(14) yes . .
C153 N16 C154 91.4(14) yes . .
C16A N17A C16B 107(2) yes . .
C16A N17A C16C 160.6(18) yes . .
C16B N17A C16C 93(2) yes . .
C16D N17B C16E 111(2) yes . .
C16D N17B C16F 156.2(19) yes . .
C16E N17B C16F 92.9(18) yes . .
C17A N18A C17B 135.4(19) yes . .
C17A N18A C17C 131.3(16) yes . .
C17B N18A C17C 93.3(15) yes . .
C17D N18B C17E 139.7(19) yes . .
C17D N18B C17F 128(2) yes . .
C17E N18B C17F 92(2) yes . .
C23 C4 C39 119(2) yes . .
C23 C4 C45 121.2(18) yes . .
C39 C4 C45 119.3(15) yes . .
C65 C5 C100 120.0(7) yes . .
C65 C5 C122 120.9(10) yes . .
C100 C5 C122 119.1(11) yes . .
C11 C7 C103 123(2) yes . .
C93 C8 C114 120(2) yes . .
C93 C8 C142 116(2) yes . .
C114 C8 C142 124.1(16) yes . .
C12 C9 C19 127(2) yes . .
C12 C9 C54 122(2) yes . .
C19 C9 C54 111.7(16) yes . .
C7 C11 C109 123.9(15) yes . .
O1 C12 O5 123.6(15) yes . 2_554
O1 C12 C9 121.4(18) yes . .
O5 C12 C9 114.7(19) yes 2_554 .
C38 C14 C125 124.5(17) yes . .
O3 C15 O6 128(2) yes 6_555 .
O3 C15 C81 116(2) yes 6_555 .
O6 C15 C81 111.5(13) yes . .
O22 C16A N17A 144.6(19) yes . .
O22 C16D N17B 128.1(16) yes . .
O12 C17A N18A 118.5(17) yes . .
O12 C17D N18B 104.5(17) yes . .
C31 C18 C50 119(2) yes . .
C31 C18 C119 119.1(17) yes . .
C50 C18 C119 121(2) yes . .
C9 C19 C89 126(2) yes . .
C26 C20 C48 127(2) yes . .
C36 C21 C72 117(2) yes . .
C25 C22 C42 121(2) yes . .
C4 C23 C111 127.6(19) yes . .
C22 C25 C57 128(2) yes . .
C22 C25 C111 113.3(16) yes . .
C57 C25 C111 119(2) yes . .
C20 C26 C75 128(2) yes . .
C20 C26 C89 117(2) yes . .
C75 C26 C89 115.0(15) yes . .
C33 C27 C48 122.0(18) yes . .
C36 C28 C91 120.8(17) yes . .
C36 C28 C94 119.7(18) yes . .
C91 C28 C94 120(2) yes . .
C31 C29 C82 121.9(15) yes . .
C51 C30 C81 120.0(13) yes . .
C18 C31 C29 120.0(16) yes . .
C18 C31 C41 119(2) yes . .
C29 C31 C41 121(2) yes . .
C36 C32 C61 121.7(16) yes . .
C27 C33 C89 121.3(19) yes . .
C56 C34 C86 123(2) yes . .
C53 C35 C56 118.2(16) yes . .
C21 C36 C28 116(2) yes . .
C21 C36 C32 123(2) yes . .
C28 C36 C32 120.3(15) yes . .
C14 C38 C40 121.1(14) yes . .
C14 C38 C49 118.9(13) yes . .
C40 C38 C49 120.0(10) yes . .
C4 C39 C57 119.1(16) yes . .
C38 C40 C106 114.2(11) yes . .
C38 C40 C131 120.0(13) yes . .
C106 C40 C131 125.6(14) yes . .
C31 C41 C43 119(2) yes . .
C22 C42 C53 116.0(19) yes . .
C22 C42 C62 124(2) yes . .
C53 C42 C62 119.9(16) yes . .
C41 C43 C48 123(2) yes . .
C41 C43 C108 117.2(14) yes . .
C48 C43 C108 120(2) yes . .
C58 C44 C103 124.3(16) yes . .
C58 C44 C134 121(2) yes . .
C103 C44 C134 115(2) yes . .
La1 C45 O2 58.3(12) yes 2_554 2_554
La1 C45 O4 66.7(10) yes 2_554 .
La1 C45 C4 168.3(13) yes 2_554 .
O2 C45 O4 119.5(17) yes 2_554 .
O2 C45 C4 117.1(19) yes 2_554 .
O4 C45 C4 121.4(15) yes . .
C61 C46 C72 120(2) yes . .
C56 C47 C106 119(2) yes . .
C56 C47 C125 119.8(16) yes . .
C106 C47 C125 119(2) yes . .
C20 C48 C27 113.3(14) yes . .
C20 C48 C43 123(2) yes . .
C27 C48 C43 123.6(19) yes . .
C38 C49 C69 120.0(12) yes . .
C18 C50 C104 126(2) yes . .
C30 C51 C55 122.0(14) yes . .
C30 C51 C74 120.0(10) yes . .
C55 C51 C74 117.5(14) yes . .
C85 C52 C102 121(2) yes . .
C85 C52 C132 115.9(19) yes . .
C102 C52 C132 121.5(14) yes . .
C35 C53 C42 122.5(15) yes . .
C35 C53 C77 120(2) yes . .
C42 C53 C77 117(2) yes . .
C9 C54 C75 131(2) yes . .
C51 C55 C91 112.2(17) yes . .
C34 C56 C35 120(2) yes . .
C34 C56 C47 122(2) yes . .
C35 C56 C47 116.4(17) yes . .
C25 C57 C39 123.0(19) yes . .
C44 C58 C109 117.8(19) yes . .
C64 C60 C101 119.9(15) yes . .
C64 C60 C112 117(2) yes . .
C101 C60 C112 123(2) yes . .
C32 C61 C46 117(2) yes . .
C32 C61 C109 123.2(14) yes . .
C46 C61 C109 120(2) yes . .
C42 C62 C78 114.2(17) yes . .
C72 C63 C84 114.6(17) yes . .
C72 C63 C85 123.7(19) yes . .
C84 C63 C85 121.6(15) yes . .
C60 C64 C99 116(2) yes . .
C5 C65 C116 120.0(10) yes . .
C67 C66 C98 119.9(12) yes . .
C67 C66 C116 119.6(13) yes . .
C98 C66 C116 120.0(7) yes . .
C66 C67 C105 120.5(19) yes . .
C49 C69 C73 120.0(12) yes . .
C49 C69 C151 120.1(13) yes . .
C73 C69 C151 119.7(11) yes . .
C80 C70 C97 122.0(19) yes . .
C90 C71 C132 124.1(19) yes . .
C21 C72 C46 120.8(15) yes . .
C21 C72 C63 120.2(19) yes . .
C46 C72 C63 119.0(19) yes . .
C69 C73 C131 120.0(10) yes . .
C51 C74 C94 126.3(12) yes . .
C51 C74 C120 120.0(12) yes . .
C94 C74 C120 113.7(13) yes . .
C26 C75 C54 117(2) yes . .
C53 C77 C86 121(2) yes . .
C62 C78 C111 128(2) yes . .
C83 C79 C99 120.0(16) yes . .
C70 C80 C95 121.1(18) yes . .
C70 C80 C104 117.8(15) yes . .
C95 C80 C104 121.0(19) yes . .
C15 C81 C30 118.1(14) yes . .
C15 C81 C88 121.8(12) yes . .
C30 C81 C88 120.0(13) yes . .
C29 C82 C99 121.3(13) yes . .
C29 C82 C108 113.3(19) yes . .
C99 C82 C108 125(2) yes . .
C79 C83 C101 121(2) yes . .
C63 C84 C107 117.6(18) yes . .
C52 C85 C63 122(2) yes . .
C34 C86 C77 118.0(15) yes . .
C34 C86 C105 122(2) yes . .
C77 C86 C105 119(2) yes . .
C92 C87 C101 120.7(19) yes . .
C81 C88 C120 120.0(10) yes . .
C19 C89 C26 118(2) yes . .
C19 C89 C33 122.0(19) yes . .
C26 C89 C33 119.5(15) yes . .
C71 C90 C96 120.4(19) yes . .
C71 C90 C136 119.6(15) yes . .
C96 C90 C136 118.2(19) yes . .
C28 C91 C55 129.7(19) yes . .
C87 C92 C128 120(2) yes . .
C87 C92 C149 119.2(19) yes . .
C128 C92 C149 119.1(14) yes . .
C8 C93 C103 118(2) yes . .
C28 C94 C74 113.8(18) yes . .
C80 C95 C119 125.1(19) yes . .
La3A C96 O10 62.5(9) yes . 5_565
La3A C96 O24 57.8(8) yes . .
La3A C96 C90 177.5(15) yes . .
O10 C96 O24 120.1(15) yes 5_565 .
O10 C96 C90 118.9(19) yes 5_565 .
O24 C96 C90 120.9(18) yes . .
C70 C97 C135 124.3(19) yes . .
C70 C97 C150 120.0(18) yes . .
C135 C97 C150 115.6(15) yes . .
C66 C98 C100 120.0(10) yes . .
C66 C98 C113 110.9(10) yes . .
C100 C98 C113 128.9(13) yes . .
C64 C99 C79 123(2) yes . .
C64 C99 C82 121(2) yes . .
C79 C99 C82 115.4(15) yes . .
C5 C100 C98 120.0(10) yes . .
C60 C101 C83 120(2) yes . .
C60 C101 C87 118.8(14) yes . .
C83 C101 C87 121(2) yes . .
C52 C102 C136 120.8(19) yes . .
C7 C103 C44 114(2) yes . .
C7 C103 C93 126(2) yes . .
C44 C103 C93 120.5(15) yes . .
C50 C104 C80 111.7(14) yes . .
C50 C104 C121 131.1(19) yes . .
C80 C104 C121 117(2) yes . .
C67 C105 C86 118.5(19) yes . .
C67 C105 C124 117.0(15) yes . .
C86 C105 C124 124.2(17) yes . .
C40 C106 C47 124(2) yes . .
C84 C107 C132 123(2) yes . .
C43 C108 C82 127(2) yes . .
C11 C109 C58 117(2) yes . .
C11 C109 C61 117.8(14) yes . .
C58 C109 C61 125.3(19) yes . .
C23 C111 C25 111.5(13) yes . .
C23 C111 C78 129.1(18) yes . .
C25 C111 C78 119.4(19) yes . .
C60 C112 C128 120(2) yes . .
C98 C113 C124 130.8(19) yes . .
C8 C114 C134 124.5(17) yes . .
C65 C116 C66 120.0(10) yes . .
C18 C119 C95 115.0(16) yes . .
C74 C120 C88 120.0(12) yes . .
C104 C121 C135 125.3(19) yes . .
La2A C122 O14 58.6(7) yes 6_445 6_445
La2A C122 O37 70.6(5) yes 6_445 .
La2A C122 C5 170.1(11) yes 6_445 .
O14 C122 O37 129.2(10) yes 6_445 .
O14 C122 C5 113.5(13) yes 6_445 .
O37 C122 C5 117.2(11) yes . .
C105 C124 C113 120.2(19) yes . .
C14 C125 C47 116.9(15) yes . .
C92 C128 C112 117.4(14) yes . .
C40 C131 C73 120.0(12) yes . .
C52 C132 C71 114.4(19) yes . .
C52 C132 C107 120.2(15) yes . .
C71 C132 C107 125.4(19) yes . .
C44 C134 C114 122(2) yes . .
C97 C135 C121 113.7(16) yes . .
C90 C136 C102 119(2) yes . .
La3A C142 O15 70.0(9) yes 6_455 6_455
La3A C142 O25 53.5(10) yes 6_455 6_455
La3A C142 C8 167.5(15) yes 6_455 .
O15 C142 O25 123.3(18) yes 6_455 6_455
O15 C142 C8 115.2(13) yes 6_455 .
O25 C142 C8 119.6(19) yes 6_455 .
La2A C149 O23 61.0(10) yes . .
La2A C149 O26 55.0(12) yes . .
La2A C149 C92 178.2(13) yes . .
O23 C149 O26 115.4(19) yes . .
O23 C149 C92 120.6(15) yes . .
O26 C149 C92 123(2) yes . .
O11 C150 O21 123.0(18) yes 6_555 2_654
O11 C150 C97 122.4(15) yes 6_555 .
O21 C150 C97 112.7(17) yes 2_654 .
O13 C151 O20 122.1(19) yes 1_545 1_545
O13 C151 C69 114.5(18) yes 1_545 .
O20 C151 C69 123.3(14) yes 1_545 .
O30 C152 N16 106.6(12) yes . .
C11 C7 H7 118.267 no . .
C103 C7 H7 118.289 no . .
C7 C11 H11 118.056 no . .
C109 C11 H11 118.081 no . .
C38 C14 H14 117.764 no . .
C125 C14 H14 117.757 no . .
O22 C16A H16A 107.704 no . .
N17A C16A H16A 107.690 no . .
N17A C16B H16B 109.463 no . .
N17A C16B H16C 109.466 no . .
N17A C16B H16D 109.467 no . .
H16B C16B H16C 109.473 no . .
H16B C16B H16D 109.463 no . .
H16C C16B H16D 109.495 no . .
N17A C16C H16E 109.465 no . .
N17A C16C H16F 109.488 no . .
N17A C16C H16G 109.464 no . .
H16E C16C H16F 109.468 no . .
H16E C16C H16G 109.475 no . .
H16F C16C H16G 109.467 no . .
O22 C16D H16H 115.951 no . .
N17B C16D H16H 115.914 no . .
N17B C16E H16I 109.475 no . .
N17B C16E H16J 109.465 no . .
N17B C16E H16K 109.469 no . .
H16I C16E H16J 109.477 no . .
H16I C16E H16K 109.484 no . .
H16J C16E H16K 109.456 no . .
N17B C16F H16L 109.472 no . .
N17B C16F H16M 109.485 no . .
N17B C16F H16N 109.479 no . .
H16L C16F H16M 109.474 no . .
H16L C16F H16N 109.467 no . .
H16M C16F H16N 109.450 no . .
O12 C17A H17A 120.731 no . .
N18A C17A H17A 120.738 no . .
N18A C17B H17B 109.475 no . .
N18A C17B H17C 109.475 no . .
N18A C17B H17D 109.465 no . .
H17B C17B H17C 109.467 no . .
H17B C17B H17D 109.479 no . .
H17C C17B H17D 109.466 no . .
N18A C17C H17E 109.454 no . .
N18A C17C H17F 109.453 no . .
N18A C17C H17G 109.476 no . .
H17E C17C H17F 109.471 no . .
H17E C17C H17G 109.486 no . .
H17F C17C H17G 109.487 no . .
O12 C17D H17H 127.780 no . .
N18B C17D H17H 127.744 no . .
N18B C17E H17I 109.475 no . .
N18B C17E H17J 109.471 no . .
N18B C17E H17K 109.468 no . .
H17I C17E H17J 109.483 no . .
H17I C17E H17K 109.458 no . .
H17J C17E H17K 109.472 no . .
N18B C17F H17L 109.471 no . .
N18B C17F H17M 109.488 no . .
N18B C17F H17N 109.477 no . .
H17L C17F H17M 109.480 no . .
H17L C17F H17N 109.447 no . .
H17M C17F H17N 109.464 no . .
C9 C19 H19 116.864 no . .
C89 C19 H19 116.865 no . .
C26 C20 H20 116.555 no . .
C48 C20 H20 116.542 no . .
C36 C21 H21 121.270 no . .
C72 C21 H21 121.267 no . .
C25 C22 H22 119.334 no . .
C42 C22 H22 119.309 no . .
C4 C23 H23 116.209 no . .
C111 C23 H23 116.195 no . .
C33 C27 H27 119.010 no . .
C48 C27 H27 119.018 no . .
C31 C29 H29 119.075 no . .
C82 C29 H29 119.071 no . .
C51 C30 H30 119.978 no . .
C81 C30 H30 120.024 no . .
C36 C32 H32 119.152 no . .
C61 C32 H32 119.113 no . .
C27 C33 H33 119.365 no . .
C89 C33 H33 119.368 no . .
C56 C34 H34 118.447 no . .
C86 C34 H34 118.439 no . .
C53 C35 H35 120.879 no . .
C56 C35 H35 120.900 no . .
C4 C39 H39 120.435 no . .
C57 C39 H39 120.462 no . .
C31 C41 H41 120.448 no . .
C43 C41 H41 120.438 no . .
C61 C46 H46 119.904 no . .
C72 C46 H46 119.918 no . .
C38 C49 H49 120.010 no . .
C69 C49 H49 119.980 no . .
C18 C50 H50 117.234 no . .
C104 C50 H50 117.204 no . .
C9 C54 H54 114.409 no . .
C75 C54 H54 114.386 no . .
C51 C55 H55 123.896 no . .
C91 C55 H55 123.866 no . .
C25 C57 H57 118.484 no . .
C39 C57 H57 118.470 no . .
C44 C58 H58 121.100 no . .
C109 C58 H58 121.055 no . .
C42 C62 H62 122.872 no . .
C78 C62 H62 122.882 no . .
C60 C64 H64 122.175 no . .
C99 C64 H64 122.161 no . .
C5 C65 H65 119.999 no . .
C116 C65 H65 119.992 no . .
C66 C67 H67 119.750 no . .
C105 C67 H67 119.762 no . .
C80 C70 H70 118.987 no . .
C97 C70 H70 118.998 no . .
C90 C71 H71 117.940 no . .
C132 C71 H71 117.938 no . .
C69 C73 H73 120.017 no . .
C131 C73 H73 119.993 no . .
C26 C75 H75 121.670 no . .
C54 C75 H75 121.678 no . .
C53 C77 H77 119.752 no . .
C86 C77 H77 119.738 no . .
C62 C78 H78 116.255 no . .
C111 C78 H78 116.240 no . .
C83 C79 H79 120.018 no . .
C99 C79 H79 120.000 no . .
C79 C83 H83 119.593 no . .
C101 C83 H83 119.623 no . .
C63 C84 H84 121.193 no . .
C107 C84 H84 121.232 no . .
C52 C85 H85 119.100 no . .
C63 C85 H85 119.087 no . .
C92 C87 H87 119.661 no . .
C101 C87 H87 119.654 no . .
C81 C88 H88 119.991 no . .
C120 C88 H88 120.011 no . .
C28 C91 H91 115.142 no . .
C55 C91 H91 115.163 no . .
C8 C93 H93 121.050 no . .
C103 C93 H93 121.070 no . .
C28 C94 H94 123.073 no . .
C74 C94 H94 123.079 no . .
C80 C95 H95 117.473 no . .
C119 C95 H95 117.475 no . .
C5 C100 H100 119.996 no . .
C98 C100 H100 120.001 no . .
C52 C102 H102 119.606 no . .
C136 C102 H102 119.599 no . .
C40 C106 H106 118.171 no . .
C47 C106 H106 118.157 no . .
C84 C107 H107 118.729 no . .
C132 C107 H107 118.717 no . .
C43 C108 H108 116.314 no . .
C82 C108 H108 116.322 no . .
C60 C112 H112 120.169 no . .
C128 C112 H112 120.138 no . .
C98 C113 H113 114.616 no . .
C124 C113 H113 114.609 no . .
C8 C114 H114 117.723 no . .
C134 C114 H114 117.738 no . .
C65 C116 H116 120.007 no . .
C66 C116 H116 119.998 no . .
C18 C119 H119 122.530 no . .
C95 C119 H119 122.500 no . .
C74 C120 H120 119.995 no . .
C88 C120 H120 119.995 no . .
C104 C121 H121 117.364 no . .
C135 C121 H121 117.372 no . .
C105 C124 H124 119.914 no . .
C113 C124 H124 119.933 no . .
C14 C125 H125 121.532 no . .
C47 C125 H125 121.535 no . .
C92 C128 H128 121.289 no . .
C112 C128 H128 121.318 no . .
C40 C131 H131 120.015 no . .
C73 C131 H131 119.985 no . .
C44 C134 H134 118.943 no . .
C114 C134 H134 118.912 no . .
C97 C135 H135 123.171 no . .
C121 C135 H135 123.128 no . .
C90 C136 H136 120.482 no . .
C102 C136 H136 120.500 no . .
O30 C152 H152 126.691 no . .
N16 C152 H152 126.693 no . .
N16 C153 H15A 109.464 no . .
N16 C153 H15B 109.459 no . .
N16 C153 H15C 109.469 no . .
H15A C153 H15B 109.472 no . .
H15A C153 H15C 109.482 no . .
H15B C153 H15C 109.481 no . .
N16 C154 H15D 109.471 no . .
N16 C154 H15E 109.480 no . .
N16 C154 H15F 109.482 no . .
H15D C154 H15E 109.452 no . .
H15D C154 H15F 109.466 no . .
H15E C154 H15F 109.476 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
La1 O1 2.759(10) yes .
La1 O2 2.637(12) yes .
La1 O3 2.476(17) yes .
La1 O4 2.507(12) yes .
La1 O4 2.808(12) yes 6_555
La1 O5 2.542(14) yes .
La1 O5 2.768(15) yes 2_554
La1 O6 2.482(16) yes .
La1 O30 2.532(18) yes .
La1 C45 3.06(2) yes 6_555
La2A O10 2.563(13) yes .
La2A O11 2.371(11) yes .
La2A O12 2.455(11) yes .
La2A O13 2.444(16) yes .
La2A O14 2.559(15) yes .
La2A O15 2.638(13) yes .
La2A O23 2.680(13) yes .
La2A O26 2.559(15) yes .
La2A O37 2.850(12) yes 2_564
La2A C122 2.982(9) yes 2_564
La2A C149 3.06(2) yes .
La3A O10 2.661(16) yes 5_565
La3A O15 2.904(12) yes .
La3A O20 2.411(16) yes .
La3A O21 2.454(16) yes .
La3A O22 2.416(15) yes .
La3A O23 2.588(13) yes .
La3A O24 2.561(10) yes .
La3A O25 2.500(11) yes .
La3A O37 2.617(14) yes 6_665
La3A C96 2.998(15) yes .
La3A C142 3.05(2) yes 2_664
O1 C12 1.20(3) yes .
O2 C45 1.16(2) yes 6_555
O3 C15 1.09(2) yes 2_554
O4 C45 1.32(3) yes .
O5 C12 1.32(3) yes 6_555
O6 C15 1.39(3) yes .
O10 C96 1.31(2) yes 3_664
O11 C150 1.13(3) yes 2_554
O12 C17A 1.234(17) yes .
O12 C17D 1.235(15) yes .
O13 C151 1.290(19) yes 1_565
O14 C122 1.30(2) yes 2_564
O15 C142 1.54(3) yes 2_664
O20 C151 1.12(3) yes 1_565
O21 C150 1.26(2) yes 6_565
O22 C16A 1.227(18) yes .
O22 C16D 1.23(3) yes .
O23 C149 1.29(3) yes .
O24 C96 1.26(3) yes .
O25 C142 1.30(2) yes 2_664
O26 C149 1.23(2) yes .
O30 C152 1.26(2) yes .
O37 C122 1.46(2) yes .
N16 C152 1.47(2) yes .
N16 C153 1.482(19) yes .
N16 C154 1.46(3) yes .
N17A C16A 1.46(3) yes .
N17A C16B 1.46(3) yes .
N17A C16C 1.46(5) yes .
N17B C16D 1.45(3) yes .
N17B C16E 1.46(3) yes .
N17B C16F 1.46(4) yes .
N18A C17A 1.483(19) yes .
N18A C17B 1.46(2) yes .
N18A C17C 1.45(4) yes .
N18B C17D 1.48(4) yes .
N18B C17E 1.46(3) yes .
N18B C17F 1.46(4) yes .
C4 C23 1.30(2) yes .
C4 C39 1.34(3) yes .
C4 C45 1.53(3) yes .
C5 C65 1.390(16) yes .
C5 C100 1.390(15) yes .
C5 C122 1.506(12) yes .
C7 C11 1.36(3) yes .
C7 C103 1.30(2) yes .
C8 C93 1.40(2) yes .
C8 C114 1.35(3) yes .
C8 C142 1.47(3) yes .
C9 C12 1.38(2) yes .
C9 C19 1.31(3) yes .
C9 C54 1.36(3) yes .
C11 C109 1.47(3) yes .
C14 C38 1.440(18) yes .
C14 C125 1.30(3) yes .
C15 C81 1.53(3) yes .
C18 C31 1.48(3) yes .
C18 C50 1.25(3) yes .
C18 C119 1.47(3) yes .
C19 C89 1.38(2) yes .
C20 C26 1.36(2) yes .
C20 C48 1.50(3) yes .
C21 C36 1.31(2) yes .
C21 C72 1.40(3) yes .
C22 C25 1.37(3) yes .
C22 C42 1.47(2) yes .
C23 C111 1.45(3) yes .
C25 C57 1.39(2) yes .
C25 C111 1.45(3) yes .
C26 C75 1.42(3) yes .
C26 C89 1.47(3) yes .
C27 C33 1.43(2) yes .
C27 C48 1.43(3) yes .
C28 C36 1.60(4) yes .
C28 C91 1.31(3) yes .
C28 C94 1.49(3) yes .
C29 C31 1.30(4) yes .
C29 C82 1.51(3) yes .
C30 C51 1.39(2) yes .
C30 C81 1.390(16) yes .
C31 C41 1.44(2) yes .
C32 C36 1.33(3) yes .
C32 C61 1.40(3) yes .
C33 C89 1.43(3) yes .
C34 C56 1.41(2) yes .
C34 C86 1.37(3) yes .
C35 C53 1.52(4) yes .
C35 C56 1.36(4) yes .
C38 C40 1.390(19) yes .
C38 C49 1.390(19) yes .
C39 C57 1.37(3) yes .
C40 C106 1.52(3) yes .
C40 C131 1.390(15) yes .
C41 C43 1.43(3) yes .
C42 C53 1.54(4) yes .
C42 C62 1.33(3) yes .
C43 C48 1.38(2) yes .
C43 C108 1.34(3) yes .
C44 C58 1.42(3) yes .
C44 C103 1.51(3) yes .
C44 C134 1.38(2) yes .
C46 C61 1.36(2) yes .
C46 C72 1.39(3) yes .
C47 C56 1.47(3) yes .
C47 C106 1.29(3) yes .
C47 C125 1.54(3) yes .
C49 C69 1.390(15) yes .
C50 C104 1.54(3) yes .
C51 C55 1.52(2) yes .
C51 C74 1.390(19) yes .
C52 C85 1.42(2) yes .
C52 C102 1.42(3) yes .
C52 C132 1.41(3) yes .
C53 C77 1.34(2) yes .
C54 C75 1.32(2) yes .
C55 C91 1.37(3) yes .
C58 C109 1.34(2) yes .
C60 C64 1.47(3) yes .
C60 C101 1.36(3) yes .
C60 C112 1.37(2) yes .
C61 C109 1.46(3) yes .
C62 C78 1.30(3) yes .
C63 C72 1.58(2) yes .
C63 C84 1.41(3) yes .
C63 C85 1.29(3) yes .
C64 C99 1.32(2) yes .
C65 C116 1.390(11) yes .
C66 C67 1.468(17) yes .
C66 C98 1.390(17) yes .
C66 C116 1.390(16) yes .
C67 C105 1.31(3) yes .
C69 C73 1.390(19) yes .
C69 C151 1.51(2) yes .
C70 C80 1.39(3) yes .
C70 C97 1.33(2) yes .
C71 C90 1.30(3) yes .
C71 C132 1.53(2) yes .
C73 C131 1.39(2) yes .
C74 C94 1.39(3) yes .
C74 C120 1.390(15) yes .
C77 C86 1.47(4) yes .
C78 C111 1.42(2) yes .
C79 C83 1.36(3) yes .
C79 C99 1.36(3) yes .
C80 C95 1.36(2) yes .
C80 C104 1.43(3) yes .
C81 C88 1.39(2) yes .
C82 C99 1.53(3) yes .
C82 C108 1.38(2) yes .
C83 C101 1.33(2) yes .
C84 C107 1.34(2) yes .
C86 C105 1.55(2) yes .
C87 C92 1.39(2) yes .
C87 C101 1.51(3) yes .
C88 C120 1.39(2) yes .
C90 C96 1.54(2) yes .
C90 C136 1.46(3) yes .
C92 C128 1.41(3) yes .
C92 C149 1.46(3) yes .
C93 C103 1.42(3) yes .
C95 C119 1.40(3) yes .
C97 C135 1.41(3) yes .
C97 C150 1.55(3) yes .
C98 C100 1.390(11) yes .
C98 C113 1.31(2) yes .
C102 C136 1.41(2) yes .
C104 C121 1.41(2) yes .
C105 C124 1.35(3) yes .
C107 C132 1.34(3) yes .
C112 C128 1.54(3) yes .
C113 C124 1.30(2) yes .
C114 C134 1.35(3) yes .
C121 C135 1.38(3) yes .
C7 H7 0.950 no .
C11 H11 0.950 no .
C14 H14 0.950 no .
C16A H16A 0.950 no .
C16B H16B 0.980 no .
C16B H16C 0.980 no .
C16B H16D 0.980 no .
C16C H16E 0.980 no .
C16C H16F 0.980 no .
C16C H16G 0.980 no .
C16D H16H 0.950 no .
C16E H16I 0.980 no .
C16E H16J 0.980 no .
C16E H16K 0.980 no .
C16F H16L 0.980 no .
C16F H16M 0.980 no .
C16F H16N 0.980 no .
C17A H17A 0.950 no .
C17B H17B 0.980 no .
C17B H17C 0.980 no .
C17B H17D 0.980 no .
C17C H17E 0.980 no .
C17C H17F 0.980 no .
C17C H17G 0.980 no .
C17D H17H 0.950 no .
C17E H17I 0.980 no .
C17E H17J 0.980 no .
C17E H17K 0.980 no .
C17F H17L 0.980 no .
C17F H17M 0.980 no .
C17F H17N 0.980 no .
C19 H19 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C22 H22 0.950 no .
C23 H23 0.950 no .
C27 H27 0.950 no .
C29 H29 0.950 no .
C30 H30 0.950 no .
C32 H32 0.950 no .
C33 H33 0.950 no .
C34 H34 0.950 no .
C35 H35 0.950 no .
C39 H39 0.950 no .
C41 H41 0.950 no .
C46 H46 0.950 no .
C49 H49 0.950 no .
C50 H50 0.950 no .
C54 H54 0.950 no .
C55 H55 0.950 no .
C57 H57 0.950 no .
C58 H58 0.950 no .
C62 H62 0.950 no .
C64 H64 0.950 no .
C65 H65 0.950 no .
C67 H67 0.950 no .
C70 H70 0.950 no .
C71 H71 0.950 no .
C73 H73 0.950 no .
C75 H75 0.950 no .
C77 H77 0.950 no .
C78 H78 0.950 no .
C79 H79 0.950 no .
C83 H83 0.950 no .
C84 H84 0.950 no .
C85 H85 0.950 no .
C87 H87 0.950 no .
C88 H88 0.950 no .
C91 H91 0.950 no .
C93 H93 0.950 no .
C94 H94 0.950 no .
C95 H95 0.950 no .
C100 H100 0.950 no .
C102 H102 0.950 no .
C106 H106 0.950 no .
C107 H107 0.950 no .
C108 H108 0.950 no .
C112 H112 0.950 no .
C113 H113 0.950 no .
C114 H114 0.950 no .
C116 H116 0.950 no .
C119 H119 0.950 no .
C120 H120 0.950 no .
C121 H121 0.950 no .
C124 H124 0.950 no .
C125 H125 0.950 no .
C128 H128 0.950 no .
C131 H131 0.950 no .
C134 H134 0.950 no .
C135 H135 0.950 no .
C136 H136 0.950 no .
C152 H152 0.950 no .
C153 H15A 0.980 no .
C153 H15B 0.980 no .
C153 H15C 0.980 no .
C154 H15D 0.980 no .
C154 H15E 0.980 no .
C154 H15F 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
O1 C19 3.45(2) no .
O1 C19 3.26(3) no 6_555
O1 C54 2.755(18) no .
O2 C23 3.33(2) no .
O2 C23 3.47(2) no 6_555
O2 C39 2.72(2) no 6_555
O2 C152 3.39(3) no .
O3 C15 3.17(3) no .
O3 C30 3.45(2) no 2_554
O3 C88 2.75(2) no 2_554
O4 C15 3.49(2) no 2_554
O4 C23 2.90(2) no .
O5 C19 2.77(2) no 6_555
O5 C54 3.49(2) no 6_555
O6 C12 3.35(2) no .
O6 C15 3.53(3) no 2_554
O6 C30 2.77(2) no .
O6 C30 3.574(18) no 6_555
O10 C71 2.83(2) no 3_664
O10 C150 3.45(2) no 2_554
O11 C70 2.83(2) no 2_554
O11 C135 3.53(3) no 2_554
O11 C151 3.41(2) no 1_565
O12 C8 3.36(2) no 2_664
O12 C17C 3.03(2) no .
O12 C17F 2.69(4) no .
O12 C71 3.12(2) no 3_664
O12 C93 3.21(2) no 2_664
O12 C142 3.26(2) no 2_664
O13 C73 2.74(2) no 1_565
O13 C150 3.34(2) no 2_554
O14 C65 2.739(19) no 2_564
O14 C93 3.03(3) no 2_664
O15 C93 2.76(2) no 2_664
O15 C135 3.57(2) no 6_565
O15 C151 3.204(18) no 1_565
O20 C49 2.84(2) no 1_565
O20 C73 3.54(2) no 1_565
O20 C150 3.33(2) no 6_565
O21 C70 3.52(2) no 6_565
O21 C135 2.71(3) no 6_565
O21 C151 3.27(2) no 1_565
O22 C5 3.365(16) no 6_665
O22 C16B 3.57(3) no .
O22 C16E 2.75(3) no .
O22 C87 3.076(18) no .
O22 C100 3.255(15) no 6_665
O22 C101 3.56(2) no .
O22 C122 3.30(2) no 6_665
O23 C16A 3.42(2) no .
O23 C87 2.81(2) no .
O23 C151 3.55(3) no 1_565
O24 C71 3.59(2) no .
O24 C87 3.09(3) no .
O24 C136 2.918(17) no .
O25 C16A 3.00(3) no .
O25 C100 3.077(19) no 6_665
O25 C114 2.87(2) no 2_664
O26 C71 3.18(2) no 3_664
O26 C128 2.85(3) no .
O30 C4 3.58(2) no .
O30 C9 3.45(2) no 6_555
O30 C19 3.19(2) no 6_555
O30 C23 3.246(19) no .
O30 C45 3.55(2) no .
O30 C153 2.46(3) no .
O37 C100 2.850(13) no .
O37 C150 3.189(19) no 1_445
N16 C23 3.49(2) no .
N16 C111 3.527(19) no .
N17B C5 3.59(2) no 6_665
N17B C83 3.45(2) no .
N17B C101 3.53(2) no .
N18A C71 3.56(3) no 3_664
N18B C107 3.38(3) no 3_664
N18B C132 3.49(3) no 3_664
C4 C25 2.79(3) no .
C4 C153 3.54(3) no .
C5 C16D 3.46(2) no 2_544
C5 C16E 3.48(3) no 2_544
C5 C66 2.780(10) no .
C7 C17C 3.52(3) no 6_455
C7 C58 2.83(3) no .
C7 C134 3.58(3) no .
C8 C44 2.85(3) no .
C9 C26 2.86(2) no .
C9 C152 3.48(3) no 2_554
C11 C44 2.67(2) no .
C11 C46 2.90(3) no .
C14 C106 2.76(3) no .
C16A C87 3.10(2) no .
C16A C92 3.31(2) no .
C16A C100 3.215(19) no 6_665
C16A C101 3.54(2) no .
C16B C128 3.50(3) no .
C16D C87 3.25(2) no .
C16D C100 3.21(2) no 6_665
C16D C101 3.30(2) no .
C16E C65 3.48(3) no 6_665
C16E C83 3.45(3) no .
C17A C71 3.23(3) no 3_664
C17A C107 3.52(3) no 3_664
C17A C132 3.29(3) no 3_664
C17C C90 3.51(3) no 3_664
C17C C136 3.40(3) no 3_664
C17D C71 3.23(3) no 3_664
C17D C132 3.41(3) no 3_664
C17F C107 3.37(4) no 3_664
C17F C142 3.57(4) no 2_664
C18 C80 2.81(3) no .
C19 C75 2.73(3) no .
C19 C152 3.46(3) no 2_554
C20 C33 2.79(3) no .
C20 C41 3.01(2) no .
C21 C61 2.79(3) no .
C21 C85 3.07(2) no .
C21 C91 2.97(3) no .
C22 C35 3.15(4) no .
C22 C78 2.69(3) no .
C23 C57 2.65(3) no .
C23 C152 3.27(2) no .
C25 C62 2.93(2) no .
C26 C27 2.90(3) no .
C27 C108 2.88(2) no .
C28 C51 2.82(3) no .
C29 C43 2.81(2) no .
C29 C50 2.82(3) no .
C29 C64 3.05(3) no .
C30 C120 2.78(2) no .
C31 C108 2.74(3) no .
C32 C58 3.07(3) no .
C32 C72 2.69(2) no .
C32 C94 3.14(3) no .
C33 C153 3.31(3) no 2_554
C34 C53 2.79(4) no .
C34 C67 3.07(2) no .
C34 C106 3.57(3) no .
C34 C125 3.04(3) no .
C35 C86 2.84(2) no .
C35 C106 2.92(4) no .
C36 C46 2.71(3) no .
C38 C47 2.82(3) no .
C38 C73 2.780(14) no .
C39 C111 2.84(2) no .
C40 C69 2.78(2) no .
C40 C125 2.895(19) no .
C41 C50 3.56(2) no .
C41 C82 2.84(3) no .
C41 C119 2.97(3) no .
C42 C111 2.71(3) no .
C46 C84 2.95(2) no .
C48 C89 2.93(2) no .
C49 C131 2.780(19) no .
C50 C95 2.72(3) no .
C51 C88 2.780(14) no .
C52 C84 2.77(3) no .
C52 C90 2.85(2) no .
C54 C89 2.65(3) no .
C55 C94 2.93(3) no .
C56 C77 2.83(4) no .
C60 C79 2.71(2) no .
C60 C92 2.87(3) no .
C62 C77 2.88(3) no .
C63 C132 2.72(2) no .
C64 C83 2.76(3) no .
C65 C98 2.780(15) no .
C66 C124 2.67(2) no .
C67 C113 2.59(3) no .
C70 C121 2.72(3) no .
C71 C102 2.79(3) no .
C74 C81 2.780(18) no .
C74 C91 2.70(2) no .
C77 C124 3.14(2) no .
C79 C108 2.96(3) no .
C80 C135 2.85(2) no .
C83 C112 3.60(2) no .
C85 C107 2.71(3) no .
C87 C112 2.83(3) no .
C93 C134 2.81(3) no .
C97 C104 2.77(3) no .
C98 C105 2.835(17) no .
C99 C101 2.72(3) no .
C99 C112 3.60(2) no .
C100 C116 2.780(16) no .
C101 C128 2.88(2) no .
C103 C109 2.90(3) no .
C103 C114 2.74(2) no .
C104 C119 2.91(2) no .
C111 C152 3.51(2) no .
C113 C116 3.52(2) no .
C132 C136 2.88(3) no .
La1 H19 3.5804 no 6_555
La2A H71 3.4073 no 3_664
La2A H93 3.5576 no 2_664
La3A H87 3.4206 no .
La3A H100 3.5770 no 6_665
O1 H19 2.3697 no 6_555
O1 H33 2.9093 no 6_555
O1 H54 2.4300 no .
O1 H55 2.8074 no 6_555
O2 H15A 3.5599 no 6_555
O2 H23 2.4078 no .
O2 H39 2.4359 no 6_555
O2 H78 3.3525 no .
O2 H152 3.2284 no .
O3 H30 3.4342 no .
O3 H88 2.5228 no 2_554
O3 H88 3.5370 no 3_554
O4 H15A 3.2331 no .
O4 H23 2.5410 no .
O4 H88 3.4430 no 3_554
O5 H19 2.5492 no 6_555
O5 H30 3.5588 no 6_555
O6 H30 2.4518 no .
O6 H30 2.8388 no 6_555
O10 H17E 3.2572 no .
O10 H49 3.3547 no 3_554
O10 H71 2.4963 no 3_664
O11 H49 3.3669 no 3_554
O11 H70 2.5457 no 2_554
O12 H17E 2.6916 no .
O12 H17L 2.2991 no .
O12 H17M 3.3543 no .
O12 H17N 3.3460 no .
O12 H71 2.8743 no 3_664
O12 H93 3.0625 no 2_664
O13 H70 3.5632 no 2_554
O13 H73 2.4257 no 1_565
O13 H135 3.1357 no 6_565
O14 H7 3.2222 no 2_664
O14 H16K 2.8300 no 3_664
O14 H17E 2.7937 no .
O14 H65 2.4256 no 2_564
O14 H93 2.1215 no 2_664
O15 H93 2.3407 no 2_664
O15 H135 2.6989 no 6_565
O20 H49 2.5948 no 1_565
O20 H70 3.0301 no 2_554
O21 H73 3.5713 no 5_665
O21 H135 2.4610 no 6_565
O22 H16J 2.6555 no .
O22 H16K 2.7070 no .
O22 H87 2.8774 no .
O22 H100 3.0384 no 6_665
O23 H16A 2.8213 no .
O23 H70 3.3353 no 2_554
O23 H87 2.5408 no .
O24 H16J 3.5083 no .
O24 H17E 3.5904 no 5_565
O24 H83 3.0759 no .
O24 H87 2.1820 no .
O24 H95 3.0798 no 2_554
O24 H136 2.6471 no .
O25 H16A 2.3499 no .
O25 H16C 3.2565 no .
O25 H17L 3.1351 no .
O25 H17M 3.4131 no .
O25 H100 2.1461 no 6_665
O25 H113 3.3974 no 6_665
O25 H114 2.5604 no 2_664
O26 H14 3.3121 no 3_554
O26 H16D 3.3654 no .
O26 H17L 3.1941 no .
O26 H71 2.2714 no 3_664
O26 H107 3.0926 no 3_664
O26 H128 2.6027 no .
O30 H15A 1.9437 no .
O30 H15B 3.1755 no .
O30 H15C 3.0710 no .
O30 H19 3.1740 no 6_555
O30 H23 2.9377 no .
O37 H73 2.7843 no 6_555
O37 H100 2.4749 no .
N17A H113 3.5164 no 6_665
N18B H107 3.5049 no 3_664
C4 H15A 3.2456 no .
C4 H15B 3.1501 no .
C4 H57 3.1891 no .
C5 H16K 2.6536 no 2_544
C5 H116 3.2650 no .
C7 H17C 3.2640 no 6_455
C7 H17G 2.8013 no 6_455
C7 H65 3.1687 no 1_565
C7 H93 2.6885 no .
C8 H134 3.2221 no .
C9 H55 2.8809 no 6_555
C9 H75 3.2727 no .
C9 H152 3.4548 no 2_554
C11 H17C 3.2380 no 6_455
C11 H17G 3.2916 no 6_455
C11 H46 2.6274 no .
C11 H58 3.2779 no .
C12 H19 2.5806 no .
C12 H19 3.5521 no 6_555
C12 H33 3.5918 no 6_555
C12 H54 2.5004 no .
C12 H55 2.9969 no 6_555
C14 H49 2.5981 no .
C15 H30 2.6410 no .
C15 H30 3.2351 no 6_555
C15 H88 2.7166 no .
C15 H88 3.4984 no 2_554
C16A H16B 3.2002 no .
C16A H16C 2.5343 no .
C16A H16D 2.5140 no .
C16A H16E 3.4636 no .
C16A H16F 3.2624 no .
C16A H16G 3.2666 no .
C16A H87 3.2365 no .
C16A H100 2.9667 no 6_665
C16B H16A 2.2225 no .
C16B H16E 1.9280 no .
C16B H16F 2.7876 no .
C16B H16G 2.7797 no .
C16B H113 3.2292 no 6_665
C16B H128 3.5996 no .
C16C H16A 3.4215 no .
C16C H16B 1.9241 no .
C16C H16C 2.7753 no .
C16C H16D 2.7921 no .
C16D H16I 3.2357 no .
C16D H16J 2.5784 no .
C16D H16K 2.6081 no .
C16D H16L 3.4542 no .
C16D H16M 3.2328 no .
C16D H16N 3.1954 no .
C16D H87 3.3821 no .
C16D H100 3.2383 no 6_665
C16E H7 3.4576 no 6_555
C16E H16H 3.2542 no .
C16E H16L 1.9419 no .
C16E H16M 2.7355 no .
C16E H16N 2.8422 no .
C16E H65 3.5314 no 6_665
C16E H83 3.3939 no .
C16F H16H 3.2081 no .
C16F H16I 1.9368 no .
C16F H16J 2.8056 no .
C16F H16K 2.7762 no .
C17A H17B 2.8431 no .
C17A H17C 3.3217 no .
C17A H17D 3.3018 no .
C17A H17E 2.7609 no .
C17A H17F 3.2768 no .
C17A H17G 3.2680 no .
C17A H71 3.3111 no 3_664
C17B H17A 3.0137 no .
C17B H17E 3.0191 no .
C17B H17F 2.2448 no .
C17B H17G 2.2634 no .
C17C H7 3.1679 no 2_664
C17C H17A 3.4904 no .
C17C H17B 3.0168 no .
C17C H17C 2.2381 no .
C17C H17D 2.2769 no .
C17C H136 3.4985 no 3_664
C17D H17I 2.9162 no .
C17D H17J 3.3284 no .
C17D H17K 3.3479 no .
C17D H17L 2.7105 no .
C17D H17M 3.2523 no .
C17D H17N 3.2480 no .
C17D H71 3.3453 no 3_664
C17E H17H 3.1792 no .
C17E H17L 3.0154 no .
C17E H17M 2.2408 no .
C17E H17N 2.2488 no .
C17F H17H 3.5179 no .
C17F H17I 3.0148 no .
C17F H17J 2.2672 no .
C17F H17K 2.2230 no .
C17F H107 3.1728 no 3_664
C18 H29 2.5377 no .
C18 H41 2.6726 no .
C18 H95 3.2850 no .
C19 H33 2.6537 no .
C19 H54 3.0595 no .
C19 H55 3.5266 no 6_555
C20 H15E 3.2687 no 2_554
C20 H27 3.3293 no .
C20 H41 2.7329 no .
C20 H75 2.7781 no .
C20 H85 3.5693 no 6_555
C21 H32 3.1630 no .
C21 H46 3.2773 no .
C21 H85 2.7888 no .
C21 H91 2.6590 no .
C22 H15F 3.5443 no .
C22 H35 2.9415 no .
C22 H57 2.7021 no .
C22 H62 3.3450 no .
C23 H15A 3.5359 no .
C23 H15B 3.5398 no .
C23 H39 3.1414 no .
C23 H57 3.5968 no .
C23 H78 2.7657 no .
C25 H15F 3.2692 no .
C25 H23 3.2522 no .
C25 H39 3.2784 no .
C25 H78 3.3118 no .
C26 H19 3.2958 no .
C26 H33 3.3612 no .
C26 H54 3.1752 no .
C27 H15C 2.6615 no 2_554
C27 H15E 3.4369 no 2_554
C27 H20 3.3035 no .
C27 H108 2.5163 no .
C28 H21 2.5827 no .
C28 H32 2.6583 no .
C28 H55 3.2769 no .
C29 H41 3.2287 no .
C29 H50 2.4972 no .
C29 H64 2.7642 no .
C29 H108 3.2755 no .
C30 H55 2.8187 no .
C30 H88 3.2649 no .
C31 H50 2.4501 no .
C31 H119 2.7448 no .
C32 H21 3.1803 no .
C32 H46 3.2211 no .
C32 H58 2.8842 no .
C32 H94 2.9807 no .
C33 H15A 3.3149 no 2_554
C33 H15C 2.5595 no 2_554
C33 H19 2.6043 no .
C33 H54 3.2545 no 2_554
C34 H35 3.2611 no .
C34 H67 2.8279 no .
C34 H77 3.2862 no .
C34 H125 2.8643 no .
C35 H22 2.8399 no .
C35 H34 3.2386 no .
C35 H77 3.3442 no .
C35 H106 2.6609 no .
C36 H91 2.5837 no .
C36 H94 2.8565 no .
C38 H106 3.2982 no .
C38 H125 3.2857 no .
C38 H131 3.2652 no .
C39 H15B 3.0682 no .
C39 H23 3.1208 no .
C39 H78 3.2854 no 2_554
C39 H120 3.2633 no 4_554
C40 H14 3.2994 no .
C40 H49 3.2650 no .
C40 H73 3.2650 no .
C41 H20 2.7257 no .
C41 H29 3.2411 no .
C41 H108 3.2146 no .
C41 H119 2.7617 no .
C42 H35 2.8777 no .
C42 H77 2.5732 no .
C42 H78 3.0675 no .
C43 H20 2.6967 no .
C43 H27 2.6764 no .
C44 H7 3.2383 no .
C44 H93 3.4159 no .
C44 H114 3.2260 no .
C45 H15A 3.1930 no .
C45 H23 2.5547 no .
C45 H23 3.5110 no 2_554
C45 H39 2.6252 no .
C46 H11 2.5847 no .
C46 H21 3.2833 no .
C46 H32 3.2113 no .
C46 H84 2.6399 no .
C47 H14 3.2965 no .
C47 H34 2.6781 no .
C47 H35 2.5587 no .
C48 H15C 3.2517 no 2_554
C48 H15E 3.1711 no 2_554
C48 H33 3.3505 no .
C48 H41 2.6818 no .
C48 H108 2.4712 no .
C49 H14 2.5816 no .
C49 H73 3.2652 no .
C50 H29 2.5795 no .
C50 H119 3.2273 no .
C50 H121 2.8753 no .
C51 H91 3.2688 no .
C51 H94 3.3369 no .
C51 H120 3.2651 no .
C52 H17D 3.3637 no 5_565
C52 H71 3.3242 no .
C52 H107 3.2395 no .
C52 H119 3.4040 no 2_554
C52 H136 3.3199 no .
C53 H22 2.6689 no .
C53 H62 2.6686 no .
C54 H19 3.0798 no .
C54 H33 3.2059 no 6_555
C54 H55 2.9803 no 6_555
C54 H91 3.2486 no 6_555
C55 H30 2.7178 no .
C56 H106 2.4958 no .
C56 H125 2.8231 no .
C57 H15B 3.4450 no .
C57 H15F 3.4704 no .
C57 H22 2.7049 no .
C57 H23 3.5983 no .
C57 H120 3.3973 no 4_554
C58 H11 3.2420 no .
C58 H32 2.8339 no .
C58 H134 2.6063 no .
C60 H16F 3.0638 no .
C60 H83 3.1815 no .
C60 H87 3.3145 no .
C60 H128 3.3756 no .
C61 H11 2.6403 no .
C61 H58 2.7051 no .
C62 H22 3.3055 no .
C62 H77 2.5836 no .
C63 H17J 3.0004 no 5_565
C63 H21 2.7478 no .
C63 H46 2.6867 no .
C63 H107 3.2168 no .
C64 H16F 3.1938 no .
C64 H16N 3.3154 no .
C64 H29 2.7903 no .
C64 H79 3.2006 no .
C64 H112 2.5700 no .
C65 H7 3.2011 no 1_545
C65 H16K 2.7016 no 2_544
C65 H100 3.2651 no .
C65 H121 3.3534 no 5_555
C66 H16G 3.5206 no 2_544
C66 H16M 3.4200 no 2_544
C66 H65 3.2650 no .
C66 H100 3.2652 no .
C66 H113 3.0879 no .
C67 H16G 3.5233 no 2_544
C67 H34 2.8337 no .
C67 H113 3.5392 no .
C67 H116 2.6335 no .
C67 H124 3.1292 no .
C69 H131 3.2651 no .
C70 H95 2.5419 no .
C70 H135 3.2719 no .
C71 H17H 3.3913 no 5_565
C71 H107 2.7172 no .
C71 H136 3.2352 no .
C72 H17J 3.4984 no 5_565
C72 H84 2.6379 no .
C72 H85 2.6762 no .
C73 H49 3.2651 no .
C74 H30 3.2649 no .
C74 H55 3.3648 no .
C74 H88 3.2650 no .
C75 H20 2.6804 no .
C75 H91 3.1757 no 6_555
C77 H34 3.2929 no .
C77 H35 3.3249 no .
C77 H62 2.6358 no .
C77 H124 2.9075 no .
C78 H23 2.7735 no .
C78 H39 3.2791 no 6_555
C78 H152 3.4385 no .
C79 H16I 3.5971 no .
C79 H16J 3.1072 no .
C79 H16L 3.5755 no .
C79 H16N 3.3465 no .
C79 H64 3.2204 no .
C79 H108 2.6659 no .
C80 H50 3.3134 no .
C80 H119 3.3082 no .
C80 H121 3.2721 no .
C81 H120 3.2649 no .
C82 H16N 3.5884 no .
C82 H64 2.6676 no .
C82 H79 2.5493 no .
C83 H16J 2.7376 no .
C83 H87 2.6804 no .
C83 H136 3.2181 no .
C84 H17J 2.8585 no 5_565
C84 H17N 2.8705 no 5_565
C84 H46 2.6527 no .
C84 H85 3.2126 no .
C85 H17J 3.4922 no 5_565
C85 H20 3.5493 no 2_554
C85 H21 2.8528 no .
C85 H84 3.2084 no .
C85 H102 2.6550 no .
C86 H67 2.5811 no .
C86 H124 2.7314 no .
C87 H16A 3.2551 no .
C87 H16H 3.3154 no .
C87 H83 2.6160 no .
C87 H128 3.2979 no .
C88 H30 3.2651 no .
C89 H15C 3.1194 no 2_554
C89 H20 3.2675 no .
C89 H27 3.3412 no .
C89 H54 3.5980 no .
C89 H75 3.3204 no .
C90 H17E 3.2869 no 5_565
C90 H17F 3.1450 no 5_565
C90 H17H 3.4675 no 5_565
C90 H95 3.1021 no 2_554
C90 H102 3.3365 no .
C90 H119 3.5068 no 2_554
C91 H21 2.7188 no .
C91 H94 3.2822 no .
C92 H14 3.3209 no 3_554
C92 H16A 3.1367 no .
C92 H16D 2.9944 no .
C92 H16H 3.4986 no .
C92 H112 3.3811 no .
C93 H7 2.6033 no .
C93 H65 3.5122 no 1_565
C93 H114 3.2216 no .
C94 H32 2.8645 no .
C94 H91 3.2592 no .
C94 H120 2.4663 no .
C95 H70 2.5756 no .
C96 H71 2.5720 no .
C96 H87 3.4253 no .
C96 H95 3.2663 no 2_554
C96 H136 2.7281 no .
C97 H121 3.1979 no .
C98 H16C 3.5748 no 2_544
C98 H16G 3.4693 no 2_544
C98 H67 3.3194 no .
C98 H116 3.2651 no .
C98 H124 3.1939 no .
C99 H16N 3.1417 no .
C99 H29 2.8017 no .
C99 H83 3.2072 no .
C99 H108 2.7095 no .
C100 H16A 3.4497 no 2_544
C100 H16H 3.3807 no 2_544
C100 H16K 3.4860 no 2_544
C100 H65 3.2650 no .
C100 H113 2.5911 no .
C100 H114 3.5880 no 3_554
C101 H16H 3.4505 no .
C101 H16J 3.4406 no .
C101 H64 3.3112 no .
C101 H79 3.1868 no .
C101 H112 3.2445 no .
C102 H17D 2.9422 no 5_565
C102 H17F 3.1973 no 5_565
C102 H85 2.6423 no .
C102 H119 3.0246 no 2_554
C103 H11 3.1744 no .
C103 H58 3.4485 no .
C103 H134 3.3103 no .
C104 H70 3.2785 no .
C104 H95 3.2762 no .
C104 H135 3.3399 no .
C105 H34 2.6998 no .
C105 H77 2.7457 no .
C105 H113 3.1169 no .
C106 H35 2.7073 no .
C106 H125 3.2996 no .
C106 H131 2.7838 no .
C107 H17A 3.1943 no 5_565
C107 H17J 3.2375 no 5_565
C107 H17L 3.5109 no 5_565
C107 H17N 2.7773 no 5_565
C107 H71 2.7644 no .
C107 H128 3.2089 no 5_565
C108 H27 2.6257 no .
C108 H29 3.2717 no .
C108 H41 3.2273 no .
C108 H79 2.6185 no .
C109 H7 3.3393 no .
C109 H32 2.6940 no .
C109 H46 2.6083 no .
C111 H22 3.2355 no .
C111 H57 3.2951 no .
C111 H62 3.2961 no .
C112 H16D 3.4092 no .
C112 H16F 3.2251 no .
C112 H64 2.6387 no .
C112 H125 3.1657 no 3_554
C113 H16C 2.9710 no 2_544
C113 H16G 3.4196 no 2_544
C113 H67 3.5381 no .
C113 H100 2.6981 no .
C113 H114 3.3641 no 3_554
C114 H93 3.2338 no .
C114 H113 3.3799 no 5_555
C114 H131 3.5124 no 4_555
C116 H16K 3.5587 no 2_544
C116 H16M 3.3078 no 2_544
C116 H67 2.6540 no .
C116 H121 3.5957 no 5_555
C119 H41 2.6759 no .
C119 H50 3.2258 no .
C120 H94 2.5143 no .
C121 H50 2.9048 no .
C122 H16K 2.8050 no 2_544
C122 H17E 3.4273 no 6_445
C122 H65 2.6808 no .
C122 H73 3.4117 no 6_555
C122 H93 3.3559 no 1_545
C122 H100 2.6434 no .
C124 H16C 3.5666 no 2_544
C124 H16G 3.5617 no 2_544
C124 H67 3.1304 no .
C124 H77 2.9870 no .
C125 H34 2.7649 no .
C125 H106 3.3138 no .
C128 H14 3.1238 no 3_554
C128 H16D 2.7122 no .
C128 H87 3.2907 no .
C128 H107 3.1642 no 3_664
C128 H125 3.1744 no 3_554
C131 H106 2.7956 no .
C132 H17A 3.2986 no 5_565
C132 H84 3.2118 no .
C132 H85 3.2566 no .
C132 H102 3.3184 no .
C134 H58 2.6522 no .
C135 H70 3.2577 no .
C136 H17D 3.3326 no 5_565
C136 H17E 3.5187 no 5_565
C136 H17F 2.6811 no 5_565
C136 H71 3.2448 no .
C136 H83 3.1840 no .
C136 H95 3.1842 no 2_554
C136 H119 3.0958 no 2_554
C142 H16A 3.2079 no 6_455
C142 H17L 3.0025 no 6_455
C142 H17M 3.3995 no 6_455
C142 H93 2.5863 no .
C142 H100 3.3558 no 5_555
C142 H114 2.6444 no .
C149 H14 3.5259 no 3_554
C149 H71 3.4853 no 3_664
C149 H87 2.6252 no .
C149 H128 2.6637 no .
C150 H49 3.4570 no 2_554
C150 H70 2.6092 no .
C150 H135 2.6619 no .
C151 H49 2.6675 no .
C151 H70 3.1435 no 2_544
C151 H73 2.6590 no .
C151 H135 3.3155 no 6_555
C152 H15A 2.4654 no .
C152 H15B 3.1574 no .
C152 H15C 3.0873 no .
C152 H15D 3.1155 no .
C152 H15E 3.4041 no .
C152 H15F 3.3830 no .
C152 H23 3.1098 no .
C152 H78 3.5334 no .
C153 H15D 3.0167 no .
C153 H15E 2.1808 no .
C153 H15F 2.2987 no .
C153 H33 3.3993 no 6_555
C153 H152 3.3940 no .
C154 H15A 3.0135 no .
C154 H15B 2.2036 no .
C154 H15C 2.2886 no .
C154 H152 3.3469 no .
H7 H11 2.2601 no .
H7 H16I 3.0772 no 2_554
H7 H16K 2.9526 no 2_554
H7 H17C 3.4738 no 6_455
H7 H17E 3.2057 no 6_455
H7 H17G 2.4458 no 6_455
H7 H17H 3.5046 no 6_455
H7 H65 2.3712 no 1_565
H7 H93 2.5157 no .
H11 H16I 3.5491 no 2_554
H11 H17C 3.4784 no 6_455
H11 H17G 3.3415 no 6_455
H11 H46 2.1349 no .
H14 H49 2.3820 no .
H14 H125 2.2372 no .
H14 H128 2.9195 no 5_555
H15A H15E 3.1280 no .
H15A H15F 3.1907 no .
H15A H33 3.1574 no 6_555
H15A H152 3.4146 no .
H15B H15D 3.1558 no .
H15B H15E 2.3647 no .
H15B H15F 1.9556 no .
H15B H39 3.2914 no .
H15B H78 3.5287 no 2_554
H15C H15D 3.1767 no .
H15C H15E 1.9209 no .
H15C H15F 2.6447 no .
H15C H27 2.9614 no 6_555
H15C H33 2.7775 no 6_555
H15D H152 3.3407 no .
H15E H41 3.5629 no 6_555
H16A H16B 3.1920 no .
H16A H16C 2.2127 no .
H16A H16D 2.1820 no .
H16A H87 3.3546 no .
H16A H100 2.9510 no 6_665
H16B H16E 1.3037 no .
H16B H16F 2.5977 no .
H16B H16G 2.5986 no .
H16B H84 3.4592 no 3_664
H16B H113 3.5219 no 6_665
H16C H16E 2.5925 no .
H16C H16F 3.5919 no .
H16C H16G 3.2030 no .
H16C H100 3.4413 no 6_665
H16C H113 2.4175 no 6_665
H16C H124 3.5750 no 6_665
H16D H16E 2.6096 no .
H16D H16F 3.2355 no .
H16D H16G 3.5982 no .
H16D H107 2.9053 no 3_664
H16D H128 2.7184 no .
H16F H64 3.3419 no .
H16F H112 3.3808 no .
H16H H16J 3.4714 no .
H16H H16K 3.4947 no .
H16H H16M 3.4647 no .
H16H H16N 3.3730 no .
H16H H100 3.3100 no 6_665
H16I H16L 1.3259 no .
H16I H16M 2.5463 no .
H16I H16N 2.6699 no .
H16I H79 3.3996 no .
H16J H16L 2.5993 no .
H16J H16M 3.5715 no .
H16J H16N 3.3146 no .
H16J H79 3.0866 no .
H16J H83 2.5108 no .
H16K H16L 2.6320 no .
H16K H16M 3.1353 no .
H16K H65 2.7110 no 6_665
H16L H79 3.5132 no .
H16M H116 3.4528 no 6_665
H16N H29 3.5340 no .
H17A H17B 2.8125 no .
H17A H107 3.2698 no 3_664
H17B H17F 3.1755 no .
H17B H17G 3.1736 no .
H17C H17E 3.1672 no .
H17C H17F 2.4851 no .
H17C H17G 1.9435 no .
H17D H17E 3.1916 no .
H17D H17F 1.9649 no .
H17D H17G 2.5651 no .
H17D H102 2.9689 no 3_664
H17D H136 3.5755 no 3_664
H17F H79 3.5435 no 3_664
H17F H83 3.0814 no 3_664
H17F H102 3.4977 no 3_664
H17F H136 2.6525 no 3_664
H17H H17I 3.0365 no .
H17I H17M 3.1538 no .
H17I H17N 3.1805 no .
H17J H17L 3.1885 no .
H17J H17M 2.5369 no .
H17J H17N 1.9644 no .
H17J H84 3.0787 no 3_664
H17K H17L 3.1476 no .
H17K H17M 1.9089 no .
H17K H17N 2.4868 no .
H17L H107 3.0863 no 3_664
H17M H113 2.7963 no 6_665
H17N H84 2.8236 no 3_664
H17N H107 2.6147 no 3_664
H19 H33 2.4429 no .
H19 H54 3.5125 no 2_554
H20 H41 2.2368 no .
H20 H75 2.6135 no .
H20 H85 2.9328 no 6_555
H20 H102 3.0717 no 6_555
H21 H85 2.3912 no .
H21 H91 2.3003 no .
H22 H35 2.4821 no .
H22 H57 2.5861 no .
H23 H39 2.9793 no 6_555
H23 H78 2.6150 no .
H23 H88 3.3178 no 3_554
H23 H152 3.3407 no .
H27 H33 2.3589 no .
H27 H108 2.0324 no .
H29 H50 2.1000 no .
H29 H64 2.2993 no .
H30 H55 2.6568 no .
H32 H58 2.4364 no .
H32 H94 2.5577 no .
H33 H54 2.3496 no 2_554
H34 H67 2.4341 no .
H34 H125 2.4837 no .
H35 H106 2.3032 no .
H39 H57 2.3103 no .
H39 H78 2.4904 no 2_554
H39 H88 3.5942 no 4_554
H39 H120 3.1381 no 4_554
H41 H119 2.2948 no .
H46 H84 2.1706 no .
H49 H71 3.5478 no 1_545
H50 H121 2.7801 no .
H54 H55 2.9299 no 6_555
H54 H75 2.2086 no .
H54 H91 3.4751 no 6_555
H55 H91 2.3120 no .
H57 H120 3.2656 no 4_554
H58 H134 2.4658 no .
H62 H77 2.1661 no .
H62 H78 2.2359 no .
H64 H112 2.4216 no .
H65 H93 2.8370 no 1_545
H65 H116 2.3400 no .
H65 H121 3.2253 no 5_555
H67 H116 2.4685 no .
H70 H95 2.3556 no .
H71 H107 2.5888 no .
H71 H128 3.4530 no 5_565
H73 H100 3.3559 no 2_554
H73 H131 2.3399 no .
H75 H85 3.0839 no 6_555
H75 H91 3.3443 no 6_555
H75 H102 3.2395 no 6_555
H77 H124 2.6645 no .
H78 H152 3.1190 no .
H79 H83 2.3060 no .
H79 H108 2.1380 no .
H83 H87 2.4758 no .
H83 H136 2.2869 no .
H84 H107 2.2927 no .
H85 H102 2.4755 no .
H87 H136 3.4262 no .
H88 H120 2.3398 no .
H93 H135 3.3608 no 5_565
H94 H120 2.2759 no .
H95 H119 2.3531 no .
H95 H136 3.1552 no 6_555
H100 H113 2.4991 no .
H100 H114 2.9079 no 3_554
H102 H119 3.2900 no 2_554
H102 H136 2.3615 no .
H106 H131 2.6569 no .
H107 H128 2.3080 no 5_565
H112 H125 3.2822 no 3_554
H112 H128 2.5141 no .
H113 H114 2.5763 no 3_554
H113 H124 2.1662 no .
H114 H131 3.1903 no 4_555
H114 H134 2.2474 no .
H119 H136 3.4246 no 6_555
H121 H135 2.3405 no .
H125 H128 3.3408 no 5_555
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 La1 O2 C45 135.4(10) no . . 6_555
O2 La1 O1 C12 127.2(10) no . . .
O1 La1 O3 C15 39.2(18) no . . 2_554
O3 La1 O1 C12 -35.8(10) no . . .
O1 La1 O4 La1 -63.5(5) no . . 2_554
O1 La1 O4 C45 66.4(15) no . . .
O4 La1 O1 C12 47.1(9) no . . .
O1 La1 O4 La1 6.6(8) no . 6_555 6_555
O1 La1 O4 C45 -155.9(6) no . 6_555 6_555
O4 La1 O1 C12 -140.9(6) no 6_555 . .
O1 La1 O5 La1 133.7(6) no . . 6_555
O1 La1 O5 C12 -74.7(18) no . . 6_555
O5 La1 O1 C12 -164.8(9) no . . .
O1 La1 O5 La1 165.3(8) no . 2_554 2_554
O1 La1 O5 C12 -3.9(5) no . 2_554 .
O5 La1 O1 C12 4.3(6) no 2_554 . .
O1 La1 O6 C15 -168.5(11) no . . .
O6 La1 O1 C12 -86.0(8) no . . .
O1 La1 O30 C152 141.1(16) no . . .
O30 La1 O1 C12 118.7(8) no . . .
O2 La1 O3 C15 -133.3(17) no . . 2_554
O3 La1 O2 C45 -58.3(9) no . . 6_555
O2 La1 O4 La1 142.7(6) no . . 2_554
O2 La1 O4 C45 -87.4(15) no . . .
O4 La1 O2 C45 -139.8(10) no . . 6_555
O2 La1 O4 La1 149.2(8) no . 6_555 6_555
O2 La1 O4 C45 -13.3(6) no . 6_555 6_555
O4 La1 O2 C45 15.3(6) no 6_555 . 6_555
O2 La1 O5 La1 -70.3(6) no . . 6_555
O2 La1 O5 C12 81.3(19) no . . 6_555
O5 La1 O2 C45 68.8(10) no . . 6_555
O2 La1 O5 La1 21.8(11) no . 2_554 2_554
O2 La1 O5 C12 -147.5(8) no . 2_554 .
O5 La1 O2 C45 -129.0(8) no 2_554 . 6_555
O2 La1 O6 C15 -6.3(13) no . . .
O6 La1 O2 C45 -3.0(13) no . . 6_555
O2 La1 O30 C152 -35.0(15) no . . .
O30 La1 O2 C45 144.2(10) no . . 6_555
O2 La1 C45 O2 -0.0(10) no . 6_555 .
O2 La1 C45 O4 153.7(18) no . 6_555 6_555
C45 La1 O2 C45 -0.0(10) no 6_555 . 6_555
O3 La1 O4 La1 63.4(5) no . . 2_554
O3 La1 O4 C45 -166.7(15) no . . .
O4 La1 O3 C15 -53.3(15) no . . 2_554
O3 La1 O4 La1 -118.8(6) no . 6_555 6_555
O3 La1 O4 C45 78.7(6) no . 6_555 6_555
O4 La1 O3 C15 179.1(17) no 6_555 . 2_554
O3 La1 O5 La1 2.9(8) no . . 6_555
O3 La1 O5 C12 154.4(17) no . . 6_555
O5 La1 O3 C15 148.1(14) no . . 2_554
O3 La1 O5 La1 -45.3(6) no . 2_554 2_554
O3 La1 O5 C12 145.4(7) no . 2_554 .
O5 La1 O3 C15 10.9(16) no 2_554 . 2_554
O3 La1 O6 C15 51.0(10) no . . .
O6 La1 O3 C15 89.3(16) no . . 2_554
O3 La1 O30 C152 -72.1(18) no . . .
O30 La1 O3 C15 -97.4(17) no . . 2_554
O3 La1 C45 O2 115.3(11) no . 6_555 .
O3 La1 C45 O4 -91.0(8) no . 6_555 6_555
C45 La1 O3 C15 -153.6(18) no 6_555 . 2_554
O4 La1 O4 La1 177.5(4) no . 6_555 6_555
O4 La1 O4 C45 15.0(7) no . 6_555 6_555
O4 La1 O4 La1 122.2(3) no 6_555 . 2_554
O4 La1 O4 C45 -107.9(14) no 6_555 . .
O4 La1 O5 La1 -133.9(6) no . . 6_555
O4 La1 O5 C12 18(2) no . . 6_555
O5 La1 O4 La1 -151.1(5) no . . 2_554
O5 La1 O4 C45 -21.2(18) no . . .
O4 La1 O5 La1 33.5(5) no . 2_554 2_554
O4 La1 O5 C12 -135.7(8) no . 2_554 .
O5 La1 O4 La1 -29.9(4) no 2_554 . 2_554
O5 La1 O4 C45 100.0(15) no 2_554 . .
O4 La1 O6 C15 106.4(9) no . . .
O6 La1 O4 La1 10.4(7) no . . 2_554
O6 La1 O4 C45 140.3(14) no . . .
O4 La1 O30 C152 -117.7(15) no . . .
O30 La1 O4 La1 -143.4(4) no . . 2_554
O30 La1 O4 C45 -13.5(14) no . . .
O4 La1 C45 O2 39.3(10) no . 6_555 .
O4 La1 C45 O4 -167.0(8) no . 6_555 6_555
C45 La1 O4 La1 128.6(5) no 6_555 . 2_554
C45 La1 O4 C45 -101.5(15) no 6_555 . .
O4 La1 O5 La1 -29.8(4) no 6_555 . 6_555
O4 La1 O5 C12 122(2) no 6_555 . 6_555
O5 La1 O4 La1 33.3(5) no . 6_555 6_555
O5 La1 O4 C45 -129.3(7) no . 6_555 6_555
O4 La1 O5 La1 -72.4(10) no 6_555 2_554 2_554
O4 La1 O5 C12 118.4(10) no 6_555 2_554 .
O5 La1 O4 La1 -89.8(9) no 2_554 6_555 6_555
O5 La1 O4 C45 107.7(10) no 2_554 6_555 6_555
O4 La1 O6 C15 -19.5(10) no 6_555 . .
O6 La1 O4 La1 -45.2(5) no . 6_555 6_555
O6 La1 O4 C45 152.3(6) no . 6_555 6_555
O4 La1 O30 C152 0.1(16) no 6_555 . .
O30 La1 O4 La1 100.2(5) no . 6_555 6_555
O30 La1 O4 C45 -62.3(6) no . 6_555 6_555
O4 La1 C45 O2 -153.7(17) no 6_555 6_555 .
O4 La1 C45 O4 -0.0(5) no 6_555 6_555 6_555
C45 La1 O4 La1 162.5(11) no 6_555 6_555 6_555
C45 La1 O4 C45 -0.0(8) no 6_555 6_555 6_555
O5 La1 O5 La1 179.0(6) no . 2_554 2_554
O5 La1 O5 C12 9.8(10) no . 2_554 .
O5 La1 O5 La1 123.6(5) no 2_554 . 6_555
O5 La1 O5 C12 -85(2) no 2_554 . 6_555
O5 La1 O6 C15 -83.5(10) no . . .
O6 La1 O5 La1 59.8(5) no . . 6_555
O6 La1 O5 C12 -148.7(19) no . . 6_555
O5 La1 O30 C152 58.1(15) no . . .
O30 La1 O5 La1 -141.5(5) no . . 6_555
O30 La1 O5 C12 10.0(18) no . . 6_555
O5 La1 C45 O2 -109.2(10) no . 6_555 .
O5 La1 C45 O4 44.5(8) no . 6_555 6_555
C45 La1 O5 La1 -49.5(5) no 6_555 . 6_555
C45 La1 O5 C12 102.0(19) no 6_555 . 6_555
O5 La1 O6 C15 142.9(11) no 2_554 . .
O6 La1 O5 La1 -117.8(6) no . 2_554 2_554
O6 La1 O5 C12 72.9(7) no . 2_554 .
O5 La1 O30 C152 -175.6(15) no 2_554 . .
O30 La1 O5 La1 97.6(5) no . 2_554 2_554
O30 La1 O5 C12 -71.7(7) no . 2_554 .
O5 La1 C45 O2 82.0(13) no 2_554 6_555 .
O5 La1 C45 O4 -124.3(9) no 2_554 6_555 6_555
C45 La1 O5 La1 -15.0(12) no 6_555 2_554 2_554
C45 La1 O5 C12 175.8(8) no 6_555 2_554 .
O6 La1 O30 C152 96.7(15) no . . .
O30 La1 O6 C15 -121.8(10) no . . .
O6 La1 C45 O2 177.6(9) no . 6_555 .
O6 La1 C45 O4 -28.8(9) no . 6_555 6_555
C45 La1 O6 C15 -7.5(12) no 6_555 . .
O30 La1 C45 O2 -33.7(9) no . 6_555 .
O30 La1 C45 O4 120.0(8) no . 6_555 6_555
C45 La1 O30 C152 -22.3(15) no 6_555 . .
O10 La2A O11 C150 -71.1(17) no . . 2_554
O11 La2A O10 La3A 62.7(5) no . . 3_664
O11 La2A O10 C96 -167(2) no . . 3_664
O10 La2A O12 C17D 54.6(15) no . . .
O12 La2A O10 La3A -143.0(5) no . . 3_664
O12 La2A O10 C96 -13.2(19) no . . 3_664
O10 La2A O13 C151 122.8(11) no . . 1_565
O13 La2A O10 La3A 12.5(7) no . . 3_664
O13 La2A O10 C96 142.4(18) no . . 3_664
O10 La2A O14 C122 63.9(7) no . . 2_564
O14 La2A O10 La3A -64.1(5) no . . 3_664
O14 La2A O10 C96 65.7(19) no . . 3_664
O10 La2A O15 La3A -162.5(11) no . . .
O10 La2A O15 C142 -77.4(16) no . . 2_664
O15 La2A O10 La3A -94.5(13) no . . 3_664
O15 La2A O10 C96 35(3) no . . 3_664
O10 La2A O23 La3A -178.4(4) no . . .
O10 La2A O23 C149 26.8(8) no . . .
O23 La2A O10 La3A 121.3(5) no . . 3_664
O23 La2A O10 C96 -108.9(18) no . . 3_664
O10 La2A O26 C149 -148.2(7) no . . .
O26 La2A O10 La3A 144.7(4) no . . 3_664
O26 La2A O10 C96 -85.5(19) no . . 3_664
O10 La2A O37 La3A 13.5(4) no . 2_564 3_664
O10 La2A O37 C122 -110.3(7) no . 2_564 2_564
O37 La2A O10 La3A -13.8(4) no 2_564 . 3_664
O37 La2A O10 C96 116(2) no 2_564 . 3_664
O10 La2A C122 O14 -115.0(8) no . 2_564 .
O10 La2A C122 O37 62.9(6) no . 2_564 2_564
C122 La2A O10 La3A -41.0(5) no 2_564 . 3_664
C122 La2A O10 C96 88.8(19) no 2_564 . 3_664
O10 La2A C149 O23 -157.6(7) no . . .
O10 La2A C149 O26 32.1(9) no . . .
C149 La2A O10 La3A 132.5(5) no . . 3_664
C149 La2A O10 C96 -97.7(19) no . . 3_664
O11 La2A O12 C17D 103.8(17) no . . .
O12 La2A O11 C150 -123.2(17) no . . 2_554
O11 La2A O13 C151 72.1(11) no . . 1_565
O13 La2A O11 C150 68.5(17) no . . 2_554
O11 La2A O14 C122 -7.2(10) no . . 2_564
O14 La2A O11 C150 10.1(19) no . . 2_554
O11 La2A O15 La3A 45.1(8) no . . .
O11 La2A O15 C142 130.2(7) no . . 2_664
O15 La2A O11 C150 98.4(16) no . . 2_554
O11 La2A O23 La3A -121.1(6) no . . .
O11 La2A O23 C149 84.2(7) no . . .
O23 La2A O11 C150 155.7(18) no . . 2_554
O11 La2A O26 C149 -74.1(7) no . . .
O26 La2A O11 C150 -155.3(17) no . . 2_554
O11 La2A O37 La3A -64.4(5) no . 2_564 3_664
O11 La2A O37 C122 171.8(7) no . 2_564 2_564
O37 La2A O11 C150 2.9(16) no 2_564 . 2_554
O11 La2A C122 O14 174.1(7) no . 2_564 .
O11 La2A C122 O37 -8.0(7) no . 2_564 2_564
C122 La2A O11 C150 6.9(18) no 2_564 . 2_554
O11 La2A C149 O23 -89.0(8) no . . .
O11 La2A C149 O26 100.7(9) no . . .
C149 La2A O11 C150 -178.5(18) no . . 2_554
O12 La2A O13 C151 -97.8(12) no . . 1_565
O13 La2A O12 C17D -93.9(15) no . . .
O12 La2A O14 C122 148.7(7) no . . 2_564
O14 La2A O12 C17D -39.4(15) no . . .
O12 La2A O15 La3A -113.2(5) no . . .
O12 La2A O15 C142 -28.1(6) no . . 2_664
O15 La2A O12 C17D -108.7(16) no . . .
O12 La2A O23 La3A 92.1(5) no . . .
O12 La2A O23 C149 -62.7(6) no . . .
O23 La2A O12 C17D 178.5(15) no . . .
O12 La2A O26 C149 123.8(7) no . . .
O26 La2A O12 C17D 137.2(16) no . . .
O12 La2A O37 La3A 83.0(6) no . 2_564 3_664
O12 La2A O37 C122 -40.8(8) no . 2_564 2_564
O37 La2A O12 C17D -7.4(17) no 2_564 . .
O12 La2A C122 O14 -31.3(8) no . 2_564 .
O12 La2A C122 O37 146.7(6) no . 2_564 2_564
C122 La2A O12 C17D -26.1(16) no 2_564 . .
O12 La2A C149 O23 117.9(8) no . . .
O12 La2A C149 O26 -52.4(8) no . . .
C149 La2A O12 C17D 156.4(16) no . . .
O13 La2A O14 C122 -63.1(7) no . . 2_564
O14 La2A O13 C151 -152.8(12) no . . 1_565
O13 La2A O15 La3A 77.4(5) no . . .
O13 La2A O15 C142 162.5(8) no . . 2_664
O15 La2A O13 C151 -81.2(12) no . . 1_565
O13 La2A O23 La3A -48.3(5) no . . .
O13 La2A O23 C149 157.0(7) no . . .
O23 La2A O13 C151 -5.0(11) no . . 1_565
O13 La2A O26 C149 -17.4(9) no . . .
O26 La2A O13 C151 11.9(14) no . . 1_565
O13 La2A O37 La3A -142.7(6) no . 2_564 3_664
O13 La2A O37 C122 93.5(6) no . 2_564 2_564
O37 La2A O13 C151 151.0(13) no 2_564 . 1_565
O13 La2A C122 O14 109.2(8) no . 2_564 .
O13 La2A C122 O37 -72.8(6) no . 2_564 2_564
C122 La2A O13 C151 -177.5(13) no 2_564 . 1_565
O13 La2A C149 O23 -23.8(9) no . . .
O13 La2A C149 O26 165.9(8) no . . .
C149 La2A O13 C151 4.9(13) no . . 1_565
O14 La2A O15 La3A 164.5(6) no . . .
O14 La2A O15 C142 -110.4(7) no . . 2_664
O15 La2A O14 C122 -128.0(8) no . . 2_564
O14 La2A O23 La3A 10.4(10) no . . .
O14 La2A O23 C149 -144.3(7) no . . .
O23 La2A O14 C122 -123.4(7) no . . 2_564
O14 La2A O26 C149 130.6(8) no . . .
O26 La2A O14 C122 142.1(8) no . . 2_564
O14 La2A O37 La3A 122.7(7) no . 2_564 3_664
O14 La2A O37 C122 -1.1(5) no . 2_564 2_564
O37 La2A O14 C122 1.2(6) no 2_564 . 2_564
O14 La2A C122 O14 0.0(7) no . 2_564 .
O14 La2A C122 O37 178.0(15) no . 2_564 2_564
C122 La2A O14 C122 -0.0(8) no 2_564 . 2_564
O14 La2A C149 O23 72.2(16) no . . .
O14 La2A C149 O26 -98.1(15) no . . .
C149 La2A O14 C122 -164.7(10) no . . 2_564
O15 La2A O23 La3A 14.8(5) no . . .
O15 La2A O23 C149 -140.0(7) no . . .
O23 La2A O15 La3A -12.7(4) no . . .
O23 La2A O15 C142 72.4(7) no . . 2_664
O15 La2A O26 C149 51.8(7) no . . .
O26 La2A O15 La3A -46.5(5) no . . .
O26 La2A O15 C142 38.6(7) no . . 2_664
O15 La2A O37 La3A 170.8(4) no . 2_564 3_664
O15 La2A O37 C122 47.0(7) no . 2_564 2_564
O37 La2A O15 La3A 123.7(5) no 2_564 . .
O37 La2A O15 C142 -151.2(7) no 2_564 . 2_664
O15 La2A C122 O14 47.2(7) no . 2_564 .
O15 La2A C122 O37 -134.8(7) no . 2_564 2_564
C122 La2A O15 La3A 144.4(5) no 2_564 . .
C122 La2A O15 C142 -130.5(7) no 2_564 . 2_664
O15 La2A C149 O23 38.4(8) no . . .
O15 La2A C149 O26 -131.9(8) no . . .
C149 La2A O15 La3A -28.4(5) no . . .
C149 La2A O15 C142 56.7(7) no . . 2_664
O23 La2A O26 C149 5.5(5) no . . .
O26 La2A O23 La3A 149.6(7) no . . .
O26 La2A O23 C149 -5.1(5) no . . .
O23 La2A O37 La3A -105.7(6) no . 2_564 3_664
O23 La2A O37 C122 130.5(6) no . 2_564 2_564
O37 La2A O23 La3A -80.7(7) no 2_564 . .
O37 La2A O23 C149 124.6(7) no 2_564 . .
O23 La2A C122 O14 94.6(10) no . 2_564 .
O23 La2A C122 O37 -87.5(10) no . 2_564 2_564
C122 La2A O23 La3A -34.7(10) no 2_564 . .
C122 La2A O23 C149 170.6(7) no 2_564 . .
O23 La2A C149 O23 -0.0(6) no . . .
O23 La2A C149 O26 -170.3(17) no . . .
C149 La2A O23 La3A 154.7(13) no . . .
C149 La2A O23 C149 -0.0(8) no . . .
O26 La2A O37 La3A -25.3(10) no . 2_564 3_664
O26 La2A O37 C122 -149.1(5) no . 2_564 2_564
O37 La2A O26 C149 -111.7(8) no 2_564 . .
O26 La2A C149 O23 170.3(17) no . . .
O26 La2A C149 O26 -0.0(7) no . . .
C149 La2A O26 C149 0.0(9) no . . .
O37 La2A C122 O14 -178.0(14) no 2_564 2_564 .
O37 La2A C122 O37 0.0(6) no 2_564 2_564 2_564
C122 La2A O37 La3A 123.8(11) no 2_564 2_564 3_664
C122 La2A O37 C122 -0.0(7) no 2_564 2_564 2_564
O37 La2A C149 O23 -86.7(11) no 2_564 . .
O37 La2A C149 O26 103.0(10) no 2_564 . .
C149 La2A O37 La3A -66.8(10) no . 2_564 3_664
C149 La2A O37 C122 169.4(7) no . 2_564 2_564
O10 La3A O15 La2A -109.1(6) no 5_565 . .
O10 La3A O15 C142 133.0(6) no 5_565 . 2_664
O15 La3A O10 La2A -78.2(7) no . 5_565 5_565
O15 La3A O10 C96 126.6(5) no . 5_565 .
O10 La3A O20 C151 148.7(18) no 5_565 . 1_565
O20 La3A O10 La2A -121.5(5) no . 5_565 5_565
O20 La3A O10 C96 83.3(7) no . 5_565 .
O10 La3A O21 C150 -8.0(13) no 5_565 . 6_565
O21 La3A O10 La2A -48.8(5) no . 5_565 5_565
O21 La3A O10 C96 156.1(7) no . 5_565 .
O10 La3A O22 C16A 178.1(6) no 5_565 . .
O10 La3A O22 C16D -172.3(19) no 5_565 . .
O22 La3A O10 La2A 91.7(4) no . 5_565 5_565
O22 La3A O10 C96 -63.4(6) no . 5_565 .
O10 La3A O23 La2A 120.9(4) no 5_565 . .
O10 La3A O23 C149 -108.6(11) no 5_565 . .
O23 La3A O10 La2A -178.9(5) no . 5_565 5_565
O23 La3A O10 C96 26.0(9) no . 5_565 .
O10 La3A O24 C96 3.6(6) no 5_565 . .
O24 La3A O10 La2A 151.7(7) no . 5_565 5_565
O24 La3A O10 C96 -3.4(6) no . 5_565 .
O10 La3A O25 C142 -124.3(7) no 5_565 . 2_664
O25 La3A O10 La2A 10.8(9) no . 5_565 5_565
O25 La3A O10 C96 -144.4(8) no . 5_565 .
O10 La3A O37 La2A -12.8(4) no 5_565 6_665 5_565
O10 La3A O37 C122 75.2(8) no 5_565 6_665 6_665
O37 La3A O10 La2A 14.9(4) no 6_665 5_565 5_565
O37 La3A O10 C96 -140.3(7) no 6_665 5_565 .
O10 La3A C96 O10 -0.0(6) no 5_565 . 5_565
O10 La3A C96 O24 -174(2) no 5_565 . .
C96 La3A O10 La2A 155.2(14) no . 5_565 5_565
C96 La3A O10 C96 0.0(11) no . 5_565 .
O10 La3A C142 O15 -84.7(12) no 5_565 2_664 .
O10 La3A C142 O25 91.9(11) no 5_565 2_664 .
C142 La3A O10 La2A -32.2(11) no 2_664 5_565 5_565
C142 La3A O10 C96 172.7(8) no 2_664 5_565 .
O15 La3A O20 C151 -1.6(17) no . . 1_565
O20 La3A O15 La2A -65.2(5) no . . .
O20 La3A O15 C142 177.0(7) no . . 2_664
O15 La3A O21 C150 149.0(15) no . . 6_565
O21 La3A O15 La2A -143.3(7) no . . .
O21 La3A O15 C142 98.8(7) no . . 2_664
O15 La3A O22 C16A -10.6(8) no . . .
O15 La3A O22 C16D -1(2) no . . .
O22 La3A O15 La2A 83.6(5) no . . .
O22 La3A O15 C142 -34.3(7) no . . 2_664
O15 La3A O23 La2A -13.6(4) no . . .
O15 La3A O23 C149 116.9(12) no . . .
O23 La3A O15 La2A 13.3(5) no . . .
O23 La3A O15 C142 -104.5(7) no . . 2_664
O15 La3A O24 C96 -113.9(8) no . . .
O24 La3A O15 La2A -27.0(10) no . . .
O24 La3A O15 C142 -144.9(6) no . . 2_664
O15 La3A O25 C142 -2.1(6) no . . 2_664
O25 La3A O15 La2A 119.6(7) no . . .
O25 La3A O15 C142 1.7(5) no . . 2_664
O15 La3A O37 La2A 121.8(5) no . 6_665 5_565
O15 La3A O37 C122 -150.2(7) no . 6_665 6_665
O37 La3A O15 La2A 171.2(4) no 6_665 . .
O37 La3A O15 C142 53.3(6) no 6_665 . 2_664
O15 La3A C96 O10 -84.4(13) no . . 5_565
O15 La3A C96 O24 102.0(13) no . . .
C96 La3A O15 La2A -70.1(11) no . . .
C96 La3A O15 C142 172.0(8) no . . 2_664
O15 La3A C142 O15 -0.0(6) no . 2_664 .
O15 La3A C142 O25 176.6(16) no . 2_664 .
C142 La3A O15 La2A 117.9(11) no 2_664 . .
C142 La3A O15 C142 0.0(8) no 2_664 . 2_664
O20 La3A O21 C150 68.7(13) no . . 6_565
O21 La3A O20 C151 61.9(17) no . . 1_565
O20 La3A O22 C16A 107.0(8) no . . .
O20 La3A O22 C16D 116.6(18) no . . .
O22 La3A O20 C151 -134.2(15) no . . 1_565
O20 La3A O23 La2A 63.1(5) no . . .
O20 La3A O23 C149 -166.4(12) no . . .
O23 La3A O20 C151 -76.8(17) no . . 1_565
O20 La3A O24 C96 -76.8(8) no . . .
O24 La3A O20 C151 -159.6(18) no . . 1_565
O20 La3A O25 C142 -7.8(11) no . . 2_664
O25 La3A O20 C151 3(2) no . . 1_565
O20 La3A O37 La2A 42.7(7) no . 6_665 5_565
O20 La3A O37 C122 130.6(6) no . 6_665 6_665
O37 La3A O20 C151 94.4(18) no 6_665 . 1_565
O20 La3A C96 O10 -89.3(11) no . . 5_565
O20 La3A C96 O24 97.1(11) no . . .
C96 La3A O20 C151 175.5(19) no . . 1_565
O20 La3A C142 O15 -3.0(8) no . 2_664 .
O20 La3A C142 O25 173.6(8) no . 2_664 .
C142 La3A O20 C151 -0.1(19) no 2_664 . 1_565
O21 La3A O22 C16A -97.4(8) no . . .
O21 La3A O22 C16D -88(2) no . . .
O22 La3A O21 C150 -97.2(14) no . . 6_565
O21 La3A O23 La2A 11.8(7) no . . .
O21 La3A O23 C149 142.3(11) no . . .
O23 La3A O21 C150 121.0(12) no . . 6_565
O21 La3A O24 C96 -22.9(11) no . . .
O24 La3A O21 C150 12.2(16) no . . 6_565
O21 La3A O25 C142 -63.5(8) no . . 2_664
O25 La3A O21 C150 -155.4(14) no . . 6_565
O21 La3A O37 La2A 77.7(5) no . 6_665 5_565
O21 La3A O37 C122 165.7(9) no . 6_665 6_665
O37 La3A O21 C150 -82.0(13) no 6_665 . 6_565
O21 La3A C96 O10 -24.7(11) no . . 5_565
O21 La3A C96 O24 161.7(10) no . . .
C96 La3A O21 C150 2.6(15) no . . 6_565
O21 La3A C142 O15 -67.0(7) no . 2_664 .
O21 La3A C142 O25 109.6(10) no . 2_664 .
C142 La3A O21 C150 -179.1(15) no 2_664 . 6_565
O22 La3A O23 La2A -145.1(5) no . . .
O22 La3A O23 C149 -14.6(11) no . . .
O23 La3A O22 C16A 52.8(6) no . . .
O23 La3A O22 C16D 62.4(19) no . . .
O22 La3A O24 C96 118.0(8) no . . .
O24 La3A O22 C16A 133.4(7) no . . .
O24 La3A O22 C16D 143(2) no . . .
O22 La3A O25 C142 149.6(9) no . . 2_664
O25 La3A O22 C16A -39.7(6) no . . .
O25 La3A O22 C16D -30.1(19) no . . .
O22 La3A O37 La2A -112.1(5) no . 6_665 5_565
O22 La3A O37 C122 -24.1(7) no . 6_665 6_665
O37 La3A O22 C16A -111.1(7) no 6_665 . .
O37 La3A O22 C16D -101.5(19) no 6_665 . .
O22 La3A C96 O10 116.4(10) no . . 5_565
O22 La3A C96 O24 -57.2(10) no . . .
C96 La3A O22 C16A 155.0(7) no . . .
C96 La3A O22 C16D 165(2) no . . .
O22 La3A C142 O15 152.8(6) no . 2_664 .
O22 La3A C142 O25 -30.6(9) no . 2_664 .
C142 La3A O22 C16A -27.3(8) no 2_664 . .
C142 La3A O22 C16D -18(2) no 2_664 . .
O23 La3A O24 C96 -152.4(9) no . . .
O24 La3A O23 La2A 143.4(6) no . . .
O24 La3A O23 C149 -86.0(12) no . . .
O23 La3A O25 C142 63.6(9) no . . 2_664
O25 La3A O23 La2A -65.0(6) no . . .
O25 La3A O23 C149 65.5(12) no . . .
O23 La3A O37 La2A -161.0(10) no . 6_665 5_565
O23 La3A O37 C122 -73.0(16) no . 6_665 6_665
O37 La3A O23 La2A -97.2(14) no 6_665 . .
O37 La3A O23 C149 33(2) no 6_665 . .
O23 La3A C96 O10 -158.6(10) no . . 5_565
O23 La3A C96 O24 27.7(12) no . . .
C96 La3A O23 La2A 132.1(6) no . . .
C96 La3A O23 C149 -97.4(12) no . . .
O23 La3A C142 O15 68.4(7) no . 2_664 .
O23 La3A C142 O25 -115.0(9) no . 2_664 .
C142 La3A O23 La2A -42.8(5) no 2_664 . .
C142 La3A O23 C149 87.7(12) no 2_664 . .
O24 La3A O25 C142 136.2(9) no . . 2_664
O25 La3A O24 C96 131.9(9) no . . .
O24 La3A O37 La2A -46.8(6) no . 6_665 5_565
O24 La3A O37 C122 41.2(8) no . 6_665 6_665
O37 La3A O24 C96 47.5(9) no 6_665 . .
O24 La3A C96 O10 174(2) no . . 5_565
O24 La3A C96 O24 0.0(8) no . . .
C96 La3A O24 C96 0.0(11) no . . .
O24 La3A C142 O15 86.5(16) no . 2_664 .
O24 La3A C142 O25 -96.9(17) no . 2_664 .
C142 La3A O24 C96 -170.6(11) no 2_664 . .
O25 La3A O37 La2A 164.5(7) no . 6_665 5_565
O25 La3A O37 C122 -107.5(8) no . 6_665 6_665
O37 La3A O25 C142 -128.4(10) no 6_665 . 2_664
O25 La3A C96 O10 74(2) no . . 5_565
O25 La3A C96 O24 -99.8(17) no . . .
C96 La3A O25 C142 -167.4(13) no . . 2_664
O25 La3A C142 O15 -176.6(17) no . 2_664 .
O25 La3A C142 O25 0.0(9) no . 2_664 .
C142 La3A O25 C142 0.0(9) no 2_664 . 2_664
O37 La3A C96 O10 37.5(10) no 6_665 . 5_565
O37 La3A C96 O24 -136.1(10) no 6_665 . .
C96 La3A O37 La2A -29.0(6) no . 6_665 5_565
C96 La3A O37 C122 59.0(9) no . 6_665 6_665
O37 La3A C142 O15 -129.0(7) no 6_665 2_664 .
O37 La3A C142 O25 47.6(8) no 6_665 2_664 .
C142 La3A O37 La2A 145.4(5) no 2_664 6_665 5_565
C142 La3A O37 C122 -126.6(8) no 2_664 6_665 6_665
La1 O1 C12 O5 -8(2) no . . 2_554
La1 O1 C12 C9 178.9(18) no . . .
La1 O2 C45 La1 0.00(5) no . 6_555 .
La1 O2 C45 O4 -28(2) no . 6_555 6_555
La1 O2 C45 C4 167.7(12) no . 6_555 6_555
La1 O3 C15 O6 -14(3) no . 2_554 2_554
La1 O3 C15 C81 -169.2(11) no . 2_554 2_554
La1 O4 C45 La1 -133(2) no . . 2_554
La1 O4 C45 O2 -107(3) no . . 2_554
La1 O4 C45 C4 56(3) no . . .
La1 O4 C45 La1 -0.00(4) no 2_554 . 2_554
La1 O4 C45 O2 25.7(18) no 2_554 . 2_554
La1 O4 C45 C4 -170.6(14) no 2_554 . .
La1 O5 C12 O1 -145.0(19) no . 6_555 6_555
La1 O5 C12 C9 29(5) no . 6_555 6_555
La1 O5 C12 O1 8(2) no 6_555 6_555 6_555
La1 O5 C12 C9 -178.5(16) no 6_555 6_555 6_555
La1 O6 C15 O3 63(3) no . . 6_555
La1 O6 C15 C81 -141.5(10) no . . .
La2A O10 C96 La3A -134(3) no . 3_664 3_664
La2A O10 C96 O24 -128(2) no . 3_664 3_664
La2A O10 C96 C90 48(4) no . 3_664 3_664
La3A O10 C96 La3A 0.00(4) no 3_664 3_664 3_664
La3A O10 C96 O24 6(2) no 3_664 3_664 3_664
La3A O10 C96 C90 -177.7(16) no 3_664 3_664 3_664
La2A O11 C150 O21 22(4) no . 2_554 3_664
La2A O11 C150 C97 -140.9(14) no . 2_554 2_554
La2A O12 C17D N18B 174.0(15) no . . .
C17A O12 C17D N18B -11(3) no . . .
C17D O12 C17A N18A -8(3) no . . .
La2A O13 C151 O20 25(3) no . 1_565 .
La2A O13 C151 C69 -159.2(10) no . 1_565 1_565
La2A O14 C122 La2A 0.00(5) no . 2_564 .
La2A O14 C122 O37 -2.5(18) no . 2_564 2_564
La2A O14 C122 C5 173.2(10) no . 2_564 2_564
La2A O15 C142 La3A -97.8(7) no . 2_664 .
La2A O15 C142 O25 -101.1(17) no . 2_664 .
La2A O15 C142 C8 94.5(13) no . 2_664 2_664
La3A O15 C142 La3A -0.00(5) no . 2_664 .
La3A O15 C142 O25 -3.3(15) no . 2_664 .
La3A O15 C142 C8 -167.7(14) no . 2_664 2_664
La3A O20 C151 O13 32(4) no . 1_565 .
La3A O20 C151 C69 -142.5(14) no . 1_565 1_565
La3A O21 C150 O11 34(3) no . 6_565 5_565
La3A O21 C150 C97 -161.5(10) no . 6_565 6_565
La3A O22 C16A N17A 177.5(18) no . . .
La3A O22 C16D N17B 164.5(17) no . . .
C16A O22 C16D N17B 177(2) no . . .
C16D O22 C16A N17A 2.2(19) no . . .
La2A O23 C149 La2A -0.00(4) no . . .
La2A O23 C149 O26 8.8(16) no . . .
La2A O23 C149 C92 -179.1(13) no . . .
La3A O23 C149 La2A -134.0(16) no . . .
La3A O23 C149 O26 -125.2(17) no . . .
La3A O23 C149 C92 47(2) no . . .
La3A O24 C96 La3A 0.00(5) no . . .
La3A O24 C96 O10 -7(2) no . . 5_565
La3A O24 C96 C90 177.5(16) no . . .
La3A O25 C142 La3A 0.00(5) no . 2_664 .
La3A O25 C142 O15 3.8(19) no . 2_664 .
La3A O25 C142 C8 167.6(13) no . 2_664 2_664
La2A O26 C149 La2A -0.00(5) no . . .
La2A O26 C149 O23 -9.4(17) no . . .
La2A O26 C149 C92 178.7(13) no . . .
La1 O30 C152 N16 172.8(13) no . . .
La2A O37 C122 La2A 0.00(4) no 6_445 . 6_445
La2A O37 C122 O14 2.2(16) no 6_445 . 6_445
La2A O37 C122 C5 -173.3(12) no 6_445 . .
La3A O37 C122 La2A -100.2(8) no 2_544 . 6_445
La3A O37 C122 O14 -98.0(17) no 2_544 . 6_445
La3A O37 C122 C5 86.5(14) no 2_544 . .
C153 N16 C152 O30 0.9(17) no . . .
C154 N16 C152 O30 178(3) no . . .
C16B N17A C16A O22 180(2) no . . .
C16E N17B C16D O22 -0(2) no . . .
C16F N17B C16D O22 180(3) no . . .
C17B N18A C17A O12 -179.8(18) no . . .
C17C N18A C17A O12 0(3) no . . .
C17E N18B C17D O12 180(3) no . . .
C17F N18B C17D O12 -0(3) no . . .
C23 C4 C39 C57 1(3) no . . .
C39 C4 C23 C111 4(3) no . . .
C23 C4 C45 O2 176.5(17) no . . 2_554
C23 C4 C45 O4 12(3) no . . .
C45 C4 C23 C111 -172.4(14) no . . .
C39 C4 C45 O2 -0(3) no . . 2_554
C39 C4 C45 O4 -164.5(17) no . . .
C45 C4 C39 C57 177.8(15) no . . .
C65 C5 C100 C98 0.0(17) no . . .
C100 C5 C65 C116 -0.0(17) no . . .
C65 C5 C122 O14 -2.5(19) no . . 6_445
C65 C5 C122 O37 173.7(11) no . . .
C122 C5 C65 C116 -178.8(11) no . . .
C100 C5 C122 O14 178.7(11) no . . 6_445
C100 C5 C122 O37 -5.1(19) no . . .
C122 C5 C100 C98 178.8(11) no . . .
C11 C7 C103 C44 -2(3) no . . .
C11 C7 C103 C93 -179.6(16) no . . .
C103 C7 C11 C109 3(3) no . . .
C93 C8 C114 C134 -6(3) no . . .
C114 C8 C93 C103 8(3) no . . .
C93 C8 C142 O15 -12(3) no . . 6_455
C93 C8 C142 O25 -177.0(17) no . . 6_455
C142 C8 C93 C103 -174.0(15) no . . .
C114 C8 C142 O15 165.6(17) no . . 6_455
C114 C8 C142 O25 1(3) no . . 6_455
C142 C8 C114 C134 176.2(17) no . . .
C12 C9 C19 C89 -171(2) no . . .
C19 C9 C12 O1 -157(2) no . . .
C19 C9 C12 O5 29(4) no . . 2_554
C12 C9 C54 C75 174(2) no . . .
C54 C9 C12 O1 23(4) no . . .
C54 C9 C12 O5 -151(2) no . . 2_554
C19 C9 C54 C75 -6(3) no . . .
C54 C9 C19 C89 9(3) no . . .
C7 C11 C109 C58 -1(3) no . . .
C7 C11 C109 C61 174.8(15) no . . .
C38 C14 C125 C47 1(2) no . . .
C125 C14 C38 C40 0(2) no . . .
C125 C14 C38 C49 -178.8(13) no . . .
O3 C15 C81 C30 -171.3(15) no 6_555 . .
O3 C15 C81 C88 6(2) no 6_555 . .
O6 C15 C81 C30 29.6(19) no . . .
O6 C15 C81 C88 -153.0(12) no . . .
C31 C18 C50 C104 -177.7(15) no . . .
C50 C18 C31 C29 -36(3) no . . .
C50 C18 C31 C41 141.5(17) no . . .
C31 C18 C119 C95 174.6(15) no . . .
C119 C18 C31 C29 149.9(15) no . . .
C119 C18 C31 C41 -33(2) no . . .
C50 C18 C119 C95 0(2) no . . .
C119 C18 C50 C104 -3(3) no . . .
C9 C19 C89 C26 -3(3) no . . .
C9 C19 C89 C33 169.2(19) no . . .
C26 C20 C48 C27 2(3) no . . .
C26 C20 C48 C43 -173.8(19) no . . .
C48 C20 C26 C75 179.8(18) no . . .
C48 C20 C26 C89 -3(3) no . . .
C36 C21 C72 C46 0(2) no . . .
C36 C21 C72 C63 -177.0(12) no . . .
C72 C21 C36 C28 178.1(11) no . . .
C72 C21 C36 C32 0(2) no . . .
C25 C22 C42 C53 176.2(15) no . . .
C25 C22 C42 C62 4(3) no . . .
C42 C22 C25 C57 -179.3(16) no . . .
C42 C22 C25 C111 3(2) no . . .
C4 C23 C111 C25 -3(2) no . . .
C4 C23 C111 C78 177.3(15) no . . .
C22 C25 C57 C39 -170.1(17) no . . .
C22 C25 C111 C23 175.6(14) no . . .
C22 C25 C111 C78 -5(2) no . . .
C57 C25 C111 C23 -3(2) no . . .
C57 C25 C111 C78 176.6(14) no . . .
C111 C25 C57 C39 8(3) no . . .
C20 C26 C75 C54 -174(2) no . . .
C20 C26 C89 C19 176.2(17) no . . .
C20 C26 C89 C33 4(3) no . . .
C75 C26 C89 C19 -7(3) no . . .
C75 C26 C89 C33 -179.1(17) no . . .
C89 C26 C75 C54 9(3) no . . .
C33 C27 C48 C20 -2(3) no . . .
C33 C27 C48 C43 174.4(16) no . . .
C48 C27 C33 C89 3(3) no . . .
C36 C28 C91 C55 -179.4(15) no . . .
C91 C28 C36 C21 -42(2) no . . .
C91 C28 C36 C32 135.6(15) no . . .
C36 C28 C94 C74 -176.2(12) no . . .
C94 C28 C36 C21 137.8(13) no . . .
C94 C28 C36 C32 -44.2(19) no . . .
C91 C28 C94 C74 4(2) no . . .
C94 C28 C91 C55 0(3) no . . .
C31 C29 C82 C99 178.0(14) no . . .
C31 C29 C82 C108 1(2) no . . .
C82 C29 C31 C18 176.1(13) no . . .
C82 C29 C31 C41 -1(2) no . . .
C51 C30 C81 C15 177.5(9) no . . .
C51 C30 C81 C88 0.0(16) no . . .
C81 C30 C51 C55 -171.8(9) no . . .
C81 C30 C51 C74 -0.0(16) no . . .
C18 C31 C41 C43 -176.6(14) no . . .
C29 C31 C41 C43 1(2) no . . .
C36 C32 C61 C46 -0.2(18) no . . .
C36 C32 C61 C109 172.4(11) no . . .
C61 C32 C36 C21 -0(2) no . . .
C61 C32 C36 C28 -178.0(10) no . . .
C27 C33 C89 C19 -175.7(17) no . . .
C27 C33 C89 C26 -3(3) no . . .
C56 C34 C86 C77 -0.5(19) no . . .
C56 C34 C86 C105 164.9(12) no . . .
C86 C34 C56 C35 1(2) no . . .
C86 C34 C56 C47 166.8(12) no . . .
C53 C35 C56 C34 -1(2) no . . .
C53 C35 C56 C47 -167.3(11) no . . .
C56 C35 C53 C42 174.3(11) no . . .
C56 C35 C53 C77 0.3(18) no . . .
C14 C38 C40 C106 -3.2(16) no . . .
C14 C38 C40 C131 -179.0(10) no . . .
C14 C38 C49 C69 179.0(10) no . . .
C40 C38 C49 C69 -0.0(15) no . . .
C49 C38 C40 C106 175.8(9) no . . .
C49 C38 C40 C131 0.0(16) no . . .
C4 C39 C57 C25 -7(3) no . . .
C38 C40 C106 C47 6(2) no . . .
C38 C40 C131 C73 -0.0(16) no . . .
C106 C40 C131 C73 -175.3(11) no . . .
C131 C40 C106 C47 -178.2(13) no . . .
C31 C41 C43 C48 179.9(13) no . . .
C31 C41 C43 C108 -0(2) no . . .
C22 C42 C53 C35 43(2) no . . .
C22 C42 C53 C77 -143.1(14) no . . .
C22 C42 C62 C78 -8(3) no . . .
C53 C42 C62 C78 -179.5(14) no . . .
C62 C42 C53 C35 -144.7(15) no . . .
C62 C42 C53 C77 29(2) no . . .
C41 C43 C48 C20 21(3) no . . .
C41 C43 C48 C27 -154.9(15) no . . .
C41 C43 C108 C82 0(2) no . . .
C48 C43 C108 C82 -179.8(14) no . . .
C108 C43 C48 C20 -159.1(15) no . . .
C108 C43 C48 C27 25(3) no . . .
C58 C44 C103 C7 -1(3) no . . .
C58 C44 C103 C93 176.7(15) no . . .
C103 C44 C58 C109 3(3) no . . .
C58 C44 C134 C114 -174.1(16) no . . .
C134 C44 C58 C109 -177.2(16) no . . .
C103 C44 C134 C114 6(3) no . . .
C134 C44 C103 C7 179.3(15) no . . .
C134 C44 C103 C93 -3(2) no . . .
C61 C46 C72 C21 -0(2) no . . .
C61 C46 C72 C63 176.7(11) no . . .
C72 C46 C61 C32 0.5(19) no . . .
C72 C46 C61 C109 -172.4(12) no . . .
C56 C47 C106 C40 -168.8(16) no . . .
C106 C47 C56 C34 137.0(19) no . . .
C106 C47 C56 C35 -56(3) no . . .
C56 C47 C125 C14 165.2(16) no . . .
C125 C47 C56 C34 -26(3) no . . .
C125 C47 C56 C35 140.5(16) no . . .
C106 C47 C125 C14 2(3) no . . .
C125 C47 C106 C40 -6(3) no . . .
C38 C49 C69 C73 0.0(15) no . . .
C38 C49 C69 C151 175.4(9) no . . .
C18 C50 C104 C80 6(2) no . . .
C18 C50 C104 C121 177.9(17) no . . .
C30 C51 C55 C91 -177.1(11) no . . .
C30 C51 C74 C94 180.0(9) no . . .
C30 C51 C74 C120 0.0(15) no . . .
C55 C51 C74 C94 -7.9(16) no . . .
C55 C51 C74 C120 172.1(10) no . . .
C74 C51 C55 C91 11.0(17) no . . .
C85 C52 C102 C136 -170.2(18) no . . .
C102 C52 C85 C63 173.1(18) no . . .
C85 C52 C132 C71 171.9(17) no . . .
C85 C52 C132 C107 -6(3) no . . .
C132 C52 C85 C63 7(3) no . . .
C102 C52 C132 C71 5(3) no . . .
C102 C52 C132 C107 -172.6(19) no . . .
C132 C52 C102 C136 -4(3) no . . .
C35 C53 C77 C86 -0.0(18) no . . .
C42 C53 C77 C86 -174.3(12) no . . .
C9 C54 C75 C26 -3(4) no . . .
C51 C55 C91 C28 -8(3) no . . .
C44 C58 C109 C11 -2(2) no . . .
C44 C58 C109 C61 -177.4(14) no . . .
C64 C60 C101 C83 -2(2) no . . .
C64 C60 C101 C87 178.8(12) no . . .
C101 C60 C64 C99 0(2) no . . .
C64 C60 C112 C128 -177.3(13) no . . .
C112 C60 C64 C99 -179.9(14) no . . .
C101 C60 C112 C128 3(2) no . . .
C112 C60 C101 C83 178.1(14) no . . .
C112 C60 C101 C87 -1(2) no . . .
C32 C61 C109 C11 -142.1(12) no . . .
C32 C61 C109 C58 33(2) no . . .
C46 C61 C109 C11 30(2) no . . .
C46 C61 C109 C58 -154.3(13) no . . .
C42 C62 C78 C111 5(3) no . . .
C72 C63 C84 C107 175.8(15) no . . .
C84 C63 C72 C21 -146.3(16) no . . .
C84 C63 C72 C46 37(2) no . . .
C72 C63 C85 C52 180.0(16) no . . .
C85 C63 C72 C21 31(3) no . . .
C85 C63 C72 C46 -146.0(19) no . . .
C84 C63 C85 C52 -3(3) no . . .
C85 C63 C84 C107 -2(3) no . . .
C60 C64 C99 C79 -1(2) no . . .
C60 C64 C99 C82 -176.7(13) no . . .
C5 C65 C116 C66 0.0(18) no . . .
C67 C66 C98 C100 171.6(13) no . . .
C67 C66 C98 C113 -4.5(18) no . . .
C98 C66 C67 C105 10(3) no . . .
C67 C66 C116 C65 -171.7(13) no . . .
C116 C66 C67 C105 -178.0(14) no . . .
C98 C66 C116 C65 -0.0(18) no . . .
C116 C66 C98 C100 0.0(18) no . . .
C116 C66 C98 C113 -176.2(10) no . . .
C66 C67 C105 C86 176.7(15) no . . .
C66 C67 C105 C124 -9(3) no . . .
C49 C69 C73 C131 -0.0(15) no . . .
C49 C69 C151 O13 -167.1(12) no . . 1_545
C49 C69 C151 O20 8(2) no . . 1_545
C73 C69 C151 O13 8(2) no . . 1_545
C73 C69 C151 O20 -176.5(14) no . . 1_545
C151 C69 C73 C131 -175.4(11) no . . .
C80 C70 C97 C135 -2(3) no . . .
C80 C70 C97 C150 -177.3(13) no . . .
C97 C70 C80 C95 -179.6(14) no . . .
C97 C70 C80 C104 -3(2) no . . .
C90 C71 C132 C52 -0(3) no . . .
C90 C71 C132 C107 178(2) no . . .
C132 C71 C90 C96 -170.4(18) no . . .
C132 C71 C90 C136 -6(3) no . . .
C69 C73 C131 C40 0.0(15) no . . .
C51 C74 C94 C28 0.2(19) no . . .
C51 C74 C120 C88 -0.0(15) no . . .
C94 C74 C120 C88 -180.0(10) no . . .
C120 C74 C94 C28 -179.8(10) no . . .
C53 C77 C86 C34 0.2(17) no . . .
C53 C77 C86 C105 -165.8(11) no . . .
C62 C78 C111 C23 -179.3(17) no . . .
C62 C78 C111 C25 1(3) no . . .
C83 C79 C99 C64 5(3) no . . .
C83 C79 C99 C82 -179.8(13) no . . .
C99 C79 C83 C101 -7(2) no . . .
C70 C80 C95 C119 -179.8(13) no . . .
C70 C80 C104 C50 177.6(12) no . . .
C70 C80 C104 C121 5(2) no . . .
C95 C80 C104 C50 -6(2) no . . .
C95 C80 C104 C121 -179.2(13) no . . .
C104 C80 C95 C119 4(2) no . . .
C15 C81 C88 C120 -177.4(11) no . . .
C30 C81 C88 C120 -0.0(16) no . . .
C29 C82 C99 C64 25(2) no . . .
C29 C82 C99 C79 -150.1(13) no . . .
C29 C82 C108 C43 -1(2) no . . .
C99 C82 C108 C43 -177.4(14) no . . .
C108 C82 C99 C64 -158.0(15) no . . .
C108 C82 C99 C79 26(2) no . . .
C79 C83 C101 C60 5(2) no . . .
C79 C83 C101 C87 -175.5(13) no . . .
C63 C84 C107 C132 2(3) no . . .
C34 C86 C105 C67 51(2) no . . .
C34 C86 C105 C124 -123(2) no . . .
C77 C86 C105 C67 -143.9(15) no . . .
C77 C86 C105 C124 43(2) no . . .
C92 C87 C101 C60 -0(2) no . . .
C92 C87 C101 C83 -179.3(13) no . . .
C101 C87 C92 C128 -0(2) no . . .
C101 C87 C92 C149 -167.7(12) no . . .
C81 C88 C120 C74 0.0(15) no . . .
C71 C90 C96 O10 12(3) no . . 5_565
C71 C90 C96 O24 -172(2) no . . .
C71 C90 C136 C102 7(3) no . . .
C96 C90 C136 C102 171.8(17) no . . .
C136 C90 C96 O10 -153.0(19) no . . 5_565
C136 C90 C96 O24 23(3) no . . .
C87 C92 C128 C112 2(2) no . . .
C87 C92 C149 O23 13(2) no . . .
C87 C92 C149 O26 -175.9(15) no . . .
C128 C92 C149 O23 -154.9(15) no . . .
C128 C92 C149 O26 17(3) no . . .
C149 C92 C128 C112 169.1(13) no . . .
C8 C93 C103 C7 173.5(17) no . . .
C8 C93 C103 C44 -4(3) no . . .
C80 C95 C119 C18 -1(2) no . . .
C70 C97 C135 C121 5(2) no . . .
C70 C97 C150 O11 9(2) no . . 6_555
C70 C97 C150 O21 -155.3(15) no . . 2_654
C135 C97 C150 O11 -167.0(15) no . . 6_555
C135 C97 C150 O21 29(2) no . . 2_654
C150 C97 C135 C121 -179.1(12) no . . .
C66 C98 C100 C5 -0.0(18) no . . .
C66 C98 C113 C124 -2(3) no . . .
C100 C98 C113 C124 -177.5(16) no . . .
C113 C98 C100 C5 175.4(16) no . . .
C52 C102 C136 C90 -2(3) no . . .
C50 C104 C121 C135 -172.4(14) no . . .
C80 C104 C121 C135 -1(2) no . . .
C67 C105 C124 C113 3(3) no . . .
C86 C105 C124 C113 176.8(17) no . . .
C84 C107 C132 C52 2(3) no . . .
C84 C107 C132 C71 -175.7(18) no . . .
C60 C112 C128 C92 -3(2) no . . .
C98 C113 C124 C105 3(4) no . . .
C8 C114 C134 C44 -1(3) no . . .
C104 C121 C135 C97 -3(2) no . . .
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 0.042 0.281 0.885 8425 2650 ' '
