#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:33:28 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/64/7226417.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_7226417
loop_
_publ_author_name
'Rong, Jiewei'
'Zhang, Wenwei'
'Bai, Junfeng'
_publ_section_title
;
 Highly thermostable lanthanide(iii) MOFs constructed from
 4,4′,4′′-s-triazine-2,4,6-triyl-tribenzoate ligand:
 synthesis, structure, and tunable white-light emission
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7728
_journal_paper_doi               10.1039/C6CE01585A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C60 H60 La2 N6 O18 S6'
_chemical_formula_weight         1623.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           Triclinic'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-29 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                111.4575(19)
_cell_angle_beta                 110.595(2)
_cell_angle_gamma                96.010(2)
_cell_formula_units_Z            2
_cell_length_a                   16.1738(12)
_cell_length_b                   16.3065(12)
_cell_length_c                   17.2609(12)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.36
_cell_volume                     3821.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32835
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.7957
_exptl_absorpt_correction_T_min  0.7070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         3.584
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         17198
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0676P)²+68.0264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2367
_reflns_number_gt                13790
_reflns_number_total             17198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01585a2.cif
_cod_data_source_block           la
_cod_depositor_comments
'Adding full bibliography for 7226417--7226424.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7226417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.69320(3) 0.18805(4) 0.38781(3) 0.02969(15) Uani 1 1 d . . 4
La2 La -0.30869(3) -0.32228(4) -0.63814(3) 0.02558(13) Uani 1 1 d . . 4
S1 S 0.7727(3) 0.0077(3) 0.4566(4) 0.1035(17) Uani 1 1 d U . 4
S2 S 0.6744(5) -0.0156(4) 0.1698(4) 0.1150(18) Uani 1 1 d U . 4
S3 S 0.6893(3) 0.4266(2) 0.5038(2) 0.0623(8) Uani 1 1 d U . 4
S5 S -0.3439(3) -0.5547(2) -0.8296(3) 0.0777(11) Uani 1 1 d U . 4
S6 S -0.4834(2) -0.2220(2) -0.5826(2) 0.0572(8) Uani 1 1 d U . 4
O1 O 0.5419(4) 0.0753(6) 0.3584(5) 0.0516(19) Uani 1 1 d . . 4
O2 O 0.5309(5) 0.1457(7) 0.2673(6) 0.072(3) Uani 1 1 d . . 4
O3 O -0.2033(6) -0.1979(5) 0.3483(5) 0.055(2) Uani 1 1 d U . 4
O4 O -0.2958(5) -0.3182(6) 0.2185(5) 0.051(2) Uani 1 1 d . . 4
O5 O -0.2737(5) -0.3172(5) -0.4799(4) 0.0417(16) Uani 1 1 d . . 4
O6 O -0.1864(5) -0.1975(5) -0.4708(4) 0.0456(18) Uani 1 1 d . . 4
O7 O 0.7056(5) 0.2393(7) 0.2675(5) 0.056(2) Uani 1 1 d . . 4
O8 O 0.8378(5) 0.2607(8) 0.3763(5) 0.067(3) Uani 1 1 d . . 4
O9 O 1.5403(4) 0.5891(5) 0.3498(4) 0.0348(14) Uani 1 1 d . . 4
O10 O 1.5270(4) 0.6235(5) 0.2333(5) 0.0434(17) Uani 1 1 d . . 4
O11 O 0.8096(4) 0.3023(5) -0.4492(4) 0.0424(17) Uani 1 1 d . . 4
O12 O 0.6860(4) 0.2266(6) -0.4533(4) 0.0475(19) Uani 1 1 d . . 4
O13 O 0.7869(7) 0.1020(6) 0.4605(7) 0.071(3) Uani 1 1 d . . 4
O14 O 0.6958(9) 0.0506(8) 0.2640(7) 0.087(3) Uani 1 1 d . . 4
O15 O 0.6455(6) 0.3317(6) 0.4250(6) 0.057(2) Uani 1 1 d . . 4
O16 O -0.1612(5) -0.3653(6) -0.6048(6) 0.056(2) Uani 1 1 d . . 4
O17 O -0.3343(6) -0.4872(6) -0.7366(6) 0.066(2) Uani 1 1 d . . 4
O18 O -0.3881(5) -0.2056(6) -0.5832(6) 0.0503(18) Uani 1 1 d . . 4
N1 N 0.0635(5) -0.1067(6) 0.1317(5) 0.0351(18) Uani 1 1 d . . 4
N2 N -0.0710(5) -0.1685(6) -0.0060(5) 0.0380(19) Uani 1 1 d . . 4
N3 N 0.0647(5) -0.0925(6) -0.0003(5) 0.0360(18) Uani 1 1 d . . 4
N4 N 1.0658(5) 0.3974(6) 0.1480(5) 0.0335(17) Uani 1 1 d . . 4
N5 N 0.9232(5) 0.3380(6) 0.0152(5) 0.0343(17) Uani 1 1 d . . 4
N6 N 1.0577(5) 0.4068(6) 0.0114(5) 0.0357(18) Uani 1 1 d . . 4
C1 C 0.4958(6) 0.0912(7) 0.2897(7) 0.040(2) Uani 1 1 d . . 4
C2 C 0.3938(6) 0.0475(8) 0.2382(6) 0.040(2) Uani 1 1 d . . 4
C3 C 0.3475(7) -0.0031(9) 0.2668(7) 0.050(3) Uani 1 1 d . . 4
H3 H 0.3796 -0.0110 0.3189 0.060 Uiso 1 1 calc R . 4
C4 C 0.3430(7) 0.0579(11) 0.1597(9) 0.068(4) Uani 1 1 d . . 4
H4 H 0.3727 0.0932 0.1405 0.082 Uiso 1 1 calc R . 4
C5 C 0.2541(7) -0.0421(8) 0.2185(7) 0.049(3) Uani 1 1 d . . 4
H5 H 0.2237 -0.0741 0.2399 0.059 Uiso 1 1 calc R . 4
C6 C 0.2507(7) 0.0176(10) 0.1103(9) 0.066(4) Uani 1 1 d . . 4
H6 H 0.2183 0.0245 0.0577 0.080 Uiso 1 1 calc R . 4
C7 C 0.2058(6) -0.0344(7) 0.1404(6) 0.039(2) Uani 1 1 d . . 4
C8 C 0.1057(6) -0.0799(7) 0.0878(6) 0.034(2) Uani 1 1 d . . 4
C9 C -0.0263(6) -0.1497(6) 0.0809(6) 0.0324(19) Uani 1 1 d . . 4
C10 C -0.0768(6) -0.1765(7) 0.1288(6) 0.034(2) Uani 1 1 d . . 4
C11 C -0.0438(7) -0.1342(9) 0.2237(7) 0.054(3) Uani 1 1 d . . 4
H11 H 0.0121 -0.0897 0.2588 0.065 Uiso 1 1 calc R . 4
C12 C -0.1595(7) -0.2416(8) 0.0785(6) 0.049(3) Uani 1 1 d . . 4
H12 H -0.1831 -0.2693 0.0147 0.058 Uiso 1 1 calc R . 4
C13 C -0.0938(7) -0.1581(9) 0.2660(6) 0.055(3) Uani 1 1 d . . 4
H13 H -0.0710 -0.1296 0.3296 0.065 Uiso 1 1 calc R . 4
C14 C -0.2081(7) -0.2665(8) 0.1222(7) 0.047(3) Uani 1 1 d . . 4
H14 H -0.2625 -0.3130 0.0878 0.057 Uiso 1 1 calc R . 4
C15 C -0.1766(6) -0.2231(7) 0.2159(6) 0.0338(19) Uani 1 1 d . . 4
C16 C -0.2301(6) -0.2478(7) 0.2638(6) 0.034(2) Uani 1 1 d . . 4
C17 C -0.0232(6) -0.1393(6) -0.0448(6) 0.0319(19) Uani 1 1 d . . 4
C18 C -0.0723(6) -0.1609(7) -0.1431(6) 0.0321(19) Uani 1 1 d . . 4
C19 C -0.1568(7) -0.2260(8) -0.1958(7) 0.049(3) Uani 1 1 d . . 4
H19 H -0.1837 -0.2526 -0.1682 0.058 Uiso 1 1 calc R . 4
C20 C -0.0333(6) -0.1209(7) -0.1865(6) 0.040(2) Uani 1 1 d . . 4
H20 H 0.0239 -0.0785 -0.1528 0.048 Uiso 1 1 calc R . 4
C21 C -0.2013(6) -0.2514(8) -0.2896(6) 0.045(3) Uani 1 1 d . . 4
H21 H -0.2573 -0.2957 -0.3243 0.054 Uiso 1 1 calc R . 4
C22 C -0.0797(7) -0.1444(7) -0.2789(7) 0.042(2) Uani 1 1 d . . 4
H22 H -0.0553 -0.1151 -0.3063 0.051 Uiso 1 1 calc R . 4
C23 C -0.1634(6) -0.2119(7) -0.3316(5) 0.0331(19) Uani 1 1 d . . 4
C24 C -0.2117(6) -0.2441(7) -0.4344(6) 0.0337(19) Uani 1 1 d . . 4
C25 C 0.7912(6) 0.2596(8) 0.3008(7) 0.041(2) Uani 1 1 d . . 4
C26 C 0.8400(6) 0.2845(7) 0.2492(6) 0.037(2) Uani 1 1 d . . 4
C27 C 0.9348(6) 0.3189(8) 0.2900(6) 0.043(3) Uani 1 1 d . . 4
H27 H 0.9686 0.3256 0.3491 0.052 Uiso 1 1 calc R . 4
C28 C 0.7899(7) 0.2721(9) 0.1608(7) 0.047(3) Uani 1 1 d . . 4
H28 H 0.7265 0.2489 0.1335 0.056 Uiso 1 1 calc R . 4
C29 C 0.9785(6) 0.3428(8) 0.2434(6) 0.040(2) Uani 1 1 d . . 4
H29 H 1.0418 0.3672 0.2716 0.048 Uiso 1 1 calc R . 4
C30 C 0.8343(6) 0.2943(8) 0.1128(7) 0.046(3) Uani 1 1 d . . 4
H30 H 0.8005 0.2848 0.0527 0.055 Uiso 1 1 calc R . 4
C31 C 0.9289(6) 0.3308(7) 0.1536(6) 0.0321(19) Uani 1 1 d . . 4
C32 C 0.9762(5) 0.3564(7) 0.1031(6) 0.0311(19) Uani 1 1 d . . 4
C33 C 1.1029(5) 0.4198(6) 0.0978(6) 0.0298(18) Uani 1 1 d . . 4
C34 C 1.2023(6) 0.4633(7) 0.1432(6) 0.034(2) Uani 1 1 d . . 4
C35 C 1.2553(6) 0.4783(8) 0.2324(6) 0.042(2) Uani 1 1 d . . 4
H35 H 1.2272 0.4617 0.2652 0.050 Uiso 1 1 calc R . 4
C36 C 1.2460(6) 0.4919(8) 0.0971(6) 0.042(2) Uani 1 1 d . . 4
H36 H 1.2119 0.4828 0.0371 0.050 Uiso 1 1 calc R . 4
C37 C 1.3487(6) 0.5170(8) 0.2740(6) 0.045(3) Uani 1 1 d . . 4
H37 H 1.3831 0.5249 0.3334 0.054 Uiso 1 1 calc R . 4
C38 C 1.3389(6) 0.5335(8) 0.1389(7) 0.046(3) Uani 1 1 d . . 4
H38 H 1.3662 0.5543 0.1078 0.056 Uiso 1 1 calc R . 4
C39 C 1.3915(6) 0.5444(7) 0.2263(6) 0.039(2) Uani 1 1 d . . 4
C40 C 1.4926(6) 0.5889(7) 0.2724(6) 0.035(2) Uani 1 1 d . . 4
C41 C 0.9689(6) 0.3640(7) -0.0266(6) 0.0318(19) Uani 1 1 d . . 4
C42 C 0.9153(6) 0.3436(7) -0.1245(6) 0.0334(19) Uani 1 1 d U . 4
C43 C 0.8228(6) 0.3003(9) -0.1688(7) 0.049(3) Uani 1 1 d . . 4
H43 H 0.7931 0.2848 -0.1367 0.059 Uiso 1 1 calc R . 4
C44 C 0.9575(6) 0.3694(9) -0.1729(7) 0.050(3) Uani 1 1 d . . 4
H44 H 1.0193 0.4009 -0.1431 0.060 Uiso 1 1 calc R . 4
C45 C 0.7735(6) 0.2795(8) -0.2605(6) 0.047(3) Uani 1 1 d . . 4
H45 H 0.7112 0.2500 -0.2899 0.056 Uiso 1 1 calc R . 4
C46 C 0.9099(7) 0.3493(9) -0.2630(6) 0.051(3) Uani 1 1 d . . 4
H46 H 0.9397 0.3668 -0.2940 0.061 Uiso 1 1 calc R . 4
C47 C 0.8179(6) 0.3033(6) -0.3090(5) 0.0306(18) Uani 1 1 d . . 4
C48 C 0.7672(6) 0.2755(7) -0.4109(6) 0.034(2) Uani 1 1 d . . 4
C49 C 0.758(2) 0.025(2) 0.5637(19) 0.161(11) Uani 1 1 d U . 4
H49A H 0.8052 0.0770 0.6148 0.242 Uiso 1 1 calc R . 4
H49B H 0.7618 -0.0283 0.5744 0.242 Uiso 1 1 calc R . 4
H49C H 0.6991 0.0360 0.5570 0.242 Uiso 1 1 calc R . 4
C50 C 0.8808(12) -0.0033(12) 0.5054(13) 0.093(5) Uani 1 1 d U . 4
H50A H 0.9080 -0.0142 0.4625 0.140 Uiso 1 1 calc R . 4
H50B H 0.8773 -0.0538 0.5213 0.140 Uiso 1 1 calc R . 4
H50C H 0.9177 0.0518 0.5598 0.140 Uiso 1 1 calc R . 4
C51 C 0.7688(17) -0.0022(18) 0.1518(17) 0.141(7) Uani 1 1 d U . 4
H51A H 0.7862 0.0585 0.1574 0.212 Uiso 1 1 calc R . 4
H51B H 0.7568 -0.0460 0.0913 0.212 Uiso 1 1 calc R . 4
H51C H 0.8176 -0.0115 0.1964 0.212 Uiso 1 1 calc R . 4
C52 C 0.6174(17) 0.0318(17) 0.0957(16) 0.136(8) Uani 1 1 d U . 4
H52A H 0.5712 0.0554 0.1125 0.204 Uiso 1 1 calc R . 4
H52B H 0.5893 -0.0146 0.0336 0.204 Uiso 1 1 calc R . 4
H52C H 0.6609 0.0805 0.1008 0.204 Uiso 1 1 calc R . 4
C53 C 0.7707(12) 0.4795(13) 0.4758(14) 0.098(5) Uani 1 1 d U . 4
H53A H 0.8147 0.4449 0.4718 0.147 Uiso 1 1 calc R . 4
H53B H 0.8015 0.5407 0.5228 0.147 Uiso 1 1 calc R . 4
H53C H 0.7392 0.4812 0.4180 0.147 Uiso 1 1 calc R . 4
C54 C 0.6088(9) 0.4886(10) 0.4825(10) 0.067(3) Uani 1 1 d U . 4
H54A H 0.5936 0.4866 0.4227 0.100 Uiso 1 1 calc R . 4
H54B H 0.6342 0.5510 0.5280 0.100 Uiso 1 1 calc R . 4
H54C H 0.5545 0.4623 0.4851 0.100 Uiso 1 1 calc R . 4
C57 C -0.4287(13) -0.5317(14) -0.9130(12) 0.100(6) Uani 1 1 d U . 4
H57A H -0.4887 -0.5622 -0.9245 0.151 Uiso 1 1 calc R . 4
H57B H -0.4208 -0.5535 -0.9690 0.151 Uiso 1 1 calc R . 4
H57C H -0.4219 -0.4670 -0.8902 0.151 Uiso 1 1 calc R . 4
C58 C -0.2464(13) -0.5140(13) -0.8460(14) 0.104(6) Uani 1 1 d U . 4
H58A H -0.2504 -0.4588 -0.8534 0.157 Uiso 1 1 calc R . 4
H58B H -0.2457 -0.5597 -0.8999 0.157 Uiso 1 1 calc R . 4
H58C H -0.1912 -0.5020 -0.7936 0.157 Uiso 1 1 calc R . 4
C59 C -0.5038(9) -0.1137(9) -0.5454(10) 0.066(3) Uani 1 1 d U . 4
H59A H -0.4536 -0.0724 -0.4883 0.099 Uiso 1 1 calc R . 4
H59B H -0.5594 -0.1185 -0.5369 0.099 Uiso 1 1 calc R . 4
H59C H -0.5097 -0.0910 -0.5906 0.099 Uiso 1 1 calc R . 4
C60 C -0.4661(10) -0.2416(10) -0.4842(9) 0.066(3) Uani 1 1 d U . 4
H60A H -0.4180 -0.1922 -0.4312 0.099 Uiso 1 1 calc R . 4
H60B H -0.4492 -0.2980 -0.4925 0.099 Uiso 1 1 calc R . 4
H60C H -0.5217 -0.2454 -0.4757 0.099 Uiso 1 1 calc R . 4
S4 S -0.0666(2) -0.3316(3) -0.5322(2) 0.0445(12) Uani 0.747(9) 1 d PU A 1
C55 C -0.0075(16) -0.2329(17) -0.5243(17) 0.068(6) Uani 0.747(9) 1 d PU A 1
H55A H -0.0120 -0.2416 -0.5839 0.102 Uiso 0.747(9) 1 calc PR A 1
H55B H 0.0558 -0.2179 -0.4831 0.102 Uiso 0.747(9) 1 calc PR A 1
H55C H -0.0332 -0.1838 -0.5015 0.102 Uiso 0.747(9) 1 calc PR A 1
C56 C -0.0080(13) -0.4082(13) -0.5643(13) 0.047(4) Uani 0.747(9) 1 d PU A 1
H56A H -0.0256 -0.4605 -0.5545 0.070 Uiso 0.747(9) 1 calc PR A 1
H56B H 0.0566 -0.3804 -0.5284 0.070 Uiso 0.747(9) 1 calc PR A 1
H56C H -0.0219 -0.4273 -0.6281 0.070 Uiso 0.747(9) 1 calc PR A 1
S4' S -0.0745(7) -0.3408(9) -0.6043(8) 0.050(4) Uani 0.253(9) 1 d PU A 2
C55' C -0.010(4) -0.247(4) -0.557(4) 0.043(11) Uani 0.253(9) 1 d PU A 2
H55D H -0.0435 -0.2035 -0.5633 0.065 Uiso 0.253(9) 1 calc PR A 2
H55E H 0.0328 -0.2466 -0.5843 0.065 Uiso 0.253(9) 1 calc PR A 2
H55F H 0.0235 -0.2321 -0.4931 0.065 Uiso 0.253(9) 1 calc PR A 2
C56' C -0.016(3) -0.426(3) -0.596(3) 0.034(10) Uani 0.253(9) 1 d PU A 2
H56D H -0.0180 -0.4395 -0.5473 0.051 Uiso 0.253(9) 1 calc PR A 2
H56E H 0.0470 -0.4034 -0.5839 0.051 Uiso 0.253(9) 1 calc PR A 2
H56F H -0.0445 -0.4801 -0.6530 0.051 Uiso 0.253(9) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O15 La1 O14 145.7(3) . .
O15 La1 O13 142.2(3) . .
O14 La1 O13 71.7(4) . .
O15 La1 O2 74.9(3) . .
O14 La1 O2 80.1(4) . .
O13 La1 O2 133.8(3) . .
O15 La1 O7 76.7(3) . .
O14 La1 O7 74.1(3) . .
O13 La1 O7 128.7(3) . .
O2 La1 O7 73.9(2) . .
O15 La1 O11 72.7(3) . 1_556
O14 La1 O11 135.2(3) . 1_556
O13 La1 O11 71.8(3) . 1_556
O2 La1 O11 144.7(3) . 1_556
O7 La1 O11 111.1(2) . 1_556
O15 La1 O8 92.9(3) . .
O14 La1 O8 81.7(4) . .
O13 La1 O8 88.1(3) . .
O2 La1 O8 123.7(2) . .
O7 La1 O8 49.8(2) . .
O11 La1 O8 71.8(2) 1_556 .
O15 La1 O12 75.1(3) . 1_556
O14 La1 O12 135.9(3) . 1_556
O13 La1 O12 72.5(3) . 1_556
O2 La1 O12 107.9(3) . 1_556
O7 La1 O12 150.0(3) . 1_556
O11 La1 O12 50.0(2) 1_556 1_556
O8 La1 O12 121.8(2) . 1_556
O15 La1 O1 98.8(3) . .
O14 La1 O1 82.6(3) . .
O13 La1 O1 89.1(3) . .
O2 La1 O1 50.7(3) . .
O7 La1 O1 122.9(2) . .
O11 La1 O1 121.8(2) 1_556 .
O8 La1 O1 164.2(3) . .
O12 La1 O1 71.9(2) 1_556 .
O15 La1 C48 75.4(3) . 1_556
O14 La1 C48 138.7(3) . 1_556
O13 La1 C48 67.0(3) . 1_556
O2 La1 C48 130.4(3) . 1_556
O7 La1 C48 134.4(3) . 1_556
O11 La1 C48 25.2(2) 1_556 1_556
O8 La1 C48 96.5(2) . 1_556
O12 La1 C48 25.3(2) 1_556 1_556
O1 La1 C48 96.7(2) . 1_556
O15 La1 C25 86.1(3) . .
O14 La1 C25 74.8(3) . .
O13 La1 C25 108.0(3) . .
O2 La1 C25 98.7(3) . .
O7 La1 C25 25.0(2) . .
O11 La1 C25 92.7(2) 1_556 .
O8 La1 C25 25.0(2) . .
O12 La1 C25 141.6(3) 1_556 .
O1 La1 C25 145.2(3) . .
C48 La1 C25 117.8(3) 1_556 .
O15 La1 C1 86.7(3) . .
O14 La1 C1 79.9(4) . .
O13 La1 C1 112.3(3) . .
O2 La1 C1 24.8(3) . .
O7 La1 C1 97.8(3) . .
O11 La1 C1 138.7(2) 1_556 .
O8 La1 C1 146.3(2) . .
O12 La1 C1 90.7(2) 1_556 .
O1 La1 C1 26.0(3) . .
C48 La1 C1 115.8(3) 1_556 .
C25 La1 C1 121.8(3) . .
O16 La2 O18 145.5(3) . .
O16 La2 O17 69.2(3) . .
O18 La2 O17 143.4(3) . .
O16 La2 O5 79.5(3) . .
O18 La2 O5 80.7(3) . .
O17 La2 O5 103.3(3) . .
O16 La2 O4 86.3(3) . 1_554
O18 La2 O4 108.2(3) . 1_554
O17 La2 O4 77.7(3) . 1_554
O5 La2 O4 164.3(2) . 1_554
O16 La2 O10 140.3(3) . 1_344
O18 La2 O10 74.0(3) . 1_344
O17 La2 O10 73.6(3) . 1_344
O5 La2 O10 123.2(2) . 1_344
O4 La2 O10 72.4(2) 1_554 1_344
O16 La2 O9 126.2(3) . 1_344
O18 La2 O9 73.5(2) . 1_344
O17 La2 O9 72.9(3) . 1_344
O5 La2 O9 73.62(19) . 1_344
O4 La2 O9 120.96(19) 1_554 1_344
O10 La2 O9 50.75(19) 1_344 1_344
O16 La2 O3 76.9(3) . 1_554
O18 La2 O3 88.6(3) . 1_554
O17 La2 O3 118.8(3) . 1_554
O5 La2 O3 118.8(2) . 1_554
O4 La2 O3 50.3(2) 1_554 1_554
O10 La2 O3 110.6(2) 1_344 1_554
O9 La2 O3 156.6(3) 1_344 1_554
O16 La2 O6 71.9(3) . .
O18 La2 O6 73.7(3) . .
O17 La2 O6 136.2(3) . .
O5 La2 O6 49.7(2) . .
O4 La2 O6 119.2(2) 1_554 .
O10 La2 O6 147.8(3) 1_344 .
O9 La2 O6 117.58(19) 1_344 .
O3 La2 O6 69.4(2) 1_554 .
O16 La2 C16 78.4(3) . 1_554
O18 La2 C16 101.4(3) . 1_554
O17 La2 C16 97.1(3) . 1_554
O5 La2 C16 142.2(2) . 1_554
O4 La2 C16 25.1(2) 1_554 1_554
O10 La2 C16 93.0(2) 1_344 1_554
O9 La2 C16 143.7(2) 1_344 1_554
O3 La2 C16 25.4(2) 1_554 1_554
O6 La2 C16 94.1(2) . 1_554
O16 La2 C40 139.2(3) . 1_344
O18 La2 C40 71.7(3) . 1_344
O17 La2 C40 71.7(3) . 1_344
O5 La2 C40 98.8(2) . 1_344
O4 La2 C40 96.4(2) 1_554 1_344
O10 La2 C40 25.0(2) 1_344 1_344
O9 La2 C40 25.8(2) 1_344 1_344
O3 La2 C40 134.2(3) 1_554 1_344
O6 La2 C40 136.5(2) . 1_344
C16 La2 C40 117.9(2) 1_554 1_344
O16 La2 C24 74.1(3) . .
O18 La2 C24 76.2(3) . .
O17 La2 C24 121.2(3) . .
O5 La2 C24 24.5(2) . .
O4 La2 C24 143.2(2) 1_554 .
O10 La2 C24 140.1(2) 1_344 .
O9 La2 C24 95.5(2) 1_344 .
O3 La2 C24 94.4(2) 1_554 .
O6 La2 C24 25.2(2) . .
C16 La2 C24 118.6(3) 1_554 .
C40 La2 C24 118.8(2) 1_344 .
O13 S1 C50 105.1(8) . .
O13 S1 C49 103.4(10) . .
C50 S1 C49 90.1(11) . .
O14 S2 C51 108.1(11) . .
O14 S2 C52 107.0(10) . .
C51 S2 C52 93.2(13) . .
O15 S3 C54 105.3(6) . .
O15 S3 C53 104.3(7) . .
C54 S3 C53 98.1(8) . .
O17 S5 C57 106.0(7) . .
O17 S5 C58 107.5(7) . .
C57 S5 C58 97.5(10) . .
O18 S6 C59 105.6(6) . .
O18 S6 C60 105.2(6) . .
C59 S6 C60 99.6(7) . .
C1 O1 La1 89.4(6) . .
C1 O2 La1 96.9(6) . .
C16 O3 La2 90.7(6) . 1_556
C16 O4 La2 93.9(6) . 1_556
C24 O5 La2 97.2(5) . .
C24 O6 La2 90.3(5) . .
C25 O7 La1 94.9(6) . .
C25 O8 La1 92.7(6) . .
C40 O9 La2 92.4(5) . 1_766
C40 O10 La2 94.0(5) . 1_766
C48 O11 La1 93.8(5) . 1_554
C48 O12 La1 91.3(5) . 1_554
S1 O13 La1 136.9(6) . .
S2 O14 La1 157.8(8) . .
S3 O15 La1 133.5(5) . .
S5 O17 La2 144.1(6) . .
S6 O18 La2 127.8(5) . .
C8 N1 C9 114.7(7) . .
C9 N2 C17 116.5(7) . .
C17 N3 C8 115.1(7) . .
C32 N4 C33 114.2(7) . .
C41 N5 C32 113.9(7) . .
C41 N6 C33 114.6(7) . .
O2 C1 O1 122.9(8) . .
O2 C1 C2 118.1(9) . .
O1 C1 C2 118.9(9) . .
O2 C1 La1 58.3(5) . .
O1 C1 La1 64.6(5) . .
C2 C1 La1 175.9(8) . .
C3 C2 C4 117.9(9) . .
C3 C2 C1 121.7(9) . .
C4 C2 C1 120.4(9) . .
C5 C3 C2 120.5(9) . .
C5 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C6 C4 C2 121.9(10) . .
C6 C4 H4 119.1 . .
C2 C4 H4 119.1 . .
C7 C5 C3 121.1(9) . .
C7 C5 H5 119.4 . .
C3 C5 H5 119.4 . .
C4 C6 C7 118.9(10) . .
C4 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
C5 C7 C6 119.6(8) . .
C5 C7 C8 120.1(8) . .
C6 C7 C8 120.3(8) . .
N1 C8 N3 124.9(8) . .
N1 C8 C7 116.6(8) . .
N3 C8 C7 118.5(7) . .
N2 C9 N1 124.8(8) . .
N2 C9 C10 118.9(7) . .
N1 C9 C10 116.3(7) . .
C12 C10 C11 119.1(8) . .
C12 C10 C9 119.6(8) . .
C11 C10 C9 121.2(8) . .
C13 C11 C10 119.9(9) . .
C13 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C10 C12 C14 120.3(9) . .
C10 C12 H12 119.9 . .
C14 C12 H12 119.9 . .
C15 C13 C11 121.2(9) . .
C15 C13 H13 119.4 . .
C11 C13 H13 119.4 . .
C15 C14 C12 120.5(8) . .
C15 C14 H14 119.7 . .
C12 C14 H14 119.7 . .
C14 C15 C13 118.9(8) . .
C14 C15 C16 120.9(8) . .
C13 C15 C16 120.1(8) . .
O4 C16 O3 124.1(8) . .
O4 C16 C15 118.2(8) . .
O3 C16 C15 117.7(8) . .
O4 C16 La2 61.0(5) . 1_556
O3 C16 La2 63.9(5) . 1_556
C15 C16 La2 167.6(7) . 1_556
N3 C17 N2 124.0(8) . .
N3 C17 C18 118.8(8) . .
N2 C17 C18 117.3(7) . .
C19 C18 C20 118.7(8) . .
C19 C18 C17 119.6(8) . .
C20 C18 C17 121.7(8) . .
C18 C19 C21 120.5(9) . .
C18 C19 H19 119.8 . .
C21 C19 H19 119.8 . .
C22 C20 C18 120.2(8) . .
C22 C20 H20 119.9 . .
C18 C20 H20 119.9 . .
C23 C21 C19 120.7(8) . .
C23 C21 H21 119.6 . .
C19 C21 H21 119.6 . .
C20 C22 C23 120.4(8) . .
C20 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C21 C23 C22 119.4(8) . .
C21 C23 C24 119.3(8) . .
C22 C23 C24 121.3(8) . .
O5 C24 O6 122.8(8) . .
O5 C24 C23 117.9(8) . .
O6 C24 C23 119.2(8) . .
O5 C24 La2 58.3(4) . .
O6 C24 La2 64.5(5) . .
C23 C24 La2 175.6(7) . .
O8 C25 O7 121.8(8) . .
O8 C25 C26 118.8(8) . .
O7 C25 C26 119.3(8) . .
O8 C25 La1 62.3(5) . .
O7 C25 La1 60.1(5) . .
C26 C25 La1 173.2(8) . .
C28 C26 C27 120.1(8) . .
C28 C26 C25 119.5(8) . .
C27 C26 C25 120.5(8) . .
C29 C27 C26 120.2(8) . .
C29 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C26 C28 C30 119.7(9) . .
C26 C28 H28 120.1 . .
C30 C28 H28 120.1 . .
C27 C29 C31 120.5(8) . .
C27 C29 H29 119.7 . .
C31 C29 H29 119.7 . .
C28 C30 C31 120.7(9) . .
C28 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
C30 C31 C29 118.7(8) . .
C30 C31 C32 120.8(8) . .
C29 C31 C32 120.5(7) . .
N4 C32 N5 125.6(7) . .
N4 C32 C31 118.1(7) . .
N5 C32 C31 116.3(7) . .
N6 C33 N4 125.7(7) . .
N6 C33 C34 117.7(7) . .
N4 C33 C34 116.6(7) . .
C35 C34 C36 117.8(8) . .
C35 C34 C33 121.9(7) . .
C36 C34 C33 120.4(8) . .
C37 C35 C34 121.7(8) . .
C37 C35 H35 119.1 . .
C34 C35 H35 119.1 . .
C38 C36 C34 121.1(8) . .
C38 C36 H36 119.5 . .
C34 C36 H36 119.5 . .
C35 C37 C39 119.7(8) . .
C35 C37 H37 120.2 . .
C39 C37 H37 120.2 . .
C39 C38 C36 120.5(8) . .
C39 C38 H38 119.8 . .
C36 C38 H38 119.8 . .
C38 C39 C37 119.2(8) . .
C38 C39 C40 121.1(8) . .
C37 C39 C40 119.7(8) . .
O10 C40 O9 122.8(8) . .
O10 C40 C39 118.4(8) . .
O9 C40 C39 118.8(8) . .
O10 C40 La2 61.0(4) . 1_766
O9 C40 La2 61.8(4) . 1_766
C39 C40 La2 179.3(7) . 1_766
N6 C41 N5 125.9(8) . .
N6 C41 C42 117.3(7) . .
N5 C41 C42 116.8(7) . .
C43 C42 C44 118.6(8) . .
C43 C42 C41 121.0(8) . .
C44 C42 C41 120.5(8) . .
C42 C43 C45 120.8(8) . .
C42 C43 H43 119.6 . .
C45 C43 H43 119.6 . .
C46 C44 C42 121.1(8) . .
C46 C44 H44 119.4 . .
C42 C44 H44 119.4 . .
C43 C45 C47 119.8(8) . .
C43 C45 H45 120.1 . .
C47 C45 H45 120.1 . .
C44 C46 C47 120.8(8) . .
C44 C46 H46 119.6 . .
C47 C46 H46 119.6 . .
C46 C47 C45 118.8(8) . .
C46 C47 C48 120.4(8) . .
C45 C47 C48 120.8(7) . .
O11 C48 O12 122.8(8) . .
O11 C48 C47 117.6(8) . .
O12 C48 C47 119.5(8) . .
O11 C48 La1 61.0(5) . 1_554
O12 C48 La1 63.4(5) . 1_554
C47 C48 La1 166.2(7) . 1_554
C56 S4 C55 103.7(11) . .
C55' S4' C56' 112(3) . .
S4' C55' H55D 109.5 . .
S4' C55' H55E 109.5 . .
H55D C55' H55E 109.5 . .
S4' C55' H55F 109.5 . .
H55D C55' H55F 109.5 . .
H55E C55' H55F 109.5 . .
S4' C56' H56D 109.5 . .
S4' C56' H56E 109.5 . .
H56D C56' H56E 109.5 . .
S4' C56' H56F 109.5 . .
H56D C56' H56F 109.5 . .
H56E C56' H56F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O15 2.473(9) .
La1 O14 2.484(10) .
La1 O13 2.497(9) .
La1 O2 2.534(7) .
La1 O7 2.565(7) .
La1 O11 2.576(6) 1_556
La1 O8 2.613(7) .
La1 O12 2.628(6) 1_556
La1 O1 2.670(7) .
La1 C48 2.938(8) 1_556
La1 C25 2.949(9) .
La1 C1 2.956(9) .
La2 O16 2.488(7) .
La2 O18 2.494(8) .
La2 O17 2.494(9) .
La2 O5 2.555(6) .
La2 O4 2.579(7) 1_554
La2 O10 2.587(6) 1_344
La2 O9 2.603(6) 1_344
La2 O3 2.641(8) 1_554
La2 O6 2.689(7) .
La2 C16 2.941(8) 1_554
La2 C40 2.951(8) 1_344
La2 C24 2.979(8) .
S1 O13 1.504(10) .
S1 C50 1.715(17) .
S1 C49 1.87(3) .
S2 O14 1.473(10) .
S2 C51 1.67(2) .
S2 C52 1.77(2) .
S3 O15 1.517(9) .
S3 C54 1.750(14) .
S3 C53 1.794(18) .
S5 O17 1.519(10) .
S5 C57 1.791(19) .
S5 C58 1.80(2) .
S6 O18 1.541(7) .
S6 C59 1.755(13) .
S6 C60 1.774(14) .
O1 C1 1.294(13) .
O2 C1 1.248(12) .
O3 C16 1.261(11) .
O3 La2 2.642(8) 1_556
O4 C16 1.250(11) .
O4 La2 2.579(7) 1_556
O5 C24 1.247(11) .
O6 C24 1.267(11) .
O7 C25 1.251(11) .
O8 C25 1.247(12) .
O9 C40 1.285(10) .
O9 La2 2.603(6) 1_766
O10 C40 1.249(10) .
O10 La2 2.587(6) 1_766
O11 C48 1.252(10) .
O11 La1 2.576(6) 1_554
O12 C48 1.255(11) .
O12 La1 2.628(6) 1_554
N1 C8 1.331(11) .
N1 C9 1.346(10) .
N2 C9 1.312(11) .
N2 C17 1.339(11) .
N3 C17 1.330(11) .
N3 C8 1.352(11) .
N4 C32 1.332(10) .
N4 C33 1.339(10) .
N5 C41 1.335(10) .
N5 C32 1.351(10) .
N6 C41 1.331(11) .
N6 C33 1.332(11) .
C1 C2 1.509(12) .
C2 C3 1.384(14) .
C2 C4 1.397(14) .
C3 C5 1.381(13) .
C3 H3 0.9300 .
C4 C6 1.371(15) .
C4 H4 0.9300 .
C5 C7 1.359(13) .
C5 H5 0.9300 .
C6 C7 1.405(13) .
C6 H6 0.9300 .
C7 C8 1.490(11) .
C9 C10 1.486(11) .
C10 C12 1.371(13) .
C10 C11 1.388(13) .
C11 C13 1.376(13) .
C11 H11 0.9300 .
C12 C14 1.390(13) .
C12 H12 0.9300 .
C13 C15 1.372(13) .
C13 H13 0.9300 .
C14 C15 1.371(13) .
C14 H14 0.9300 .
C15 C16 1.507(11) .
C16 La2 2.941(8) 1_556
C17 C18 1.480(11) .
C18 C19 1.391(12) .
C18 C20 1.409(12) .
C19 C21 1.392(13) .
C19 H19 0.9300 .
C20 C22 1.379(13) .
C20 H20 0.9300 .
C21 C23 1.373(13) .
C21 H21 0.9300 .
C22 C23 1.400(13) .
C22 H22 0.9300 .
C23 C24 1.515(11) .
C25 C26 1.507(11) .
C26 C28 1.377(12) .
C26 C27 1.391(12) .
C27 C29 1.368(12) .
C27 H27 0.9300 .
C28 C30 1.385(13) .
C28 H28 0.9300 .
C29 C31 1.398(12) .
C29 H29 0.9300 .
C30 C31 1.392(12) .
C30 H30 0.9300 .
C31 C32 1.478(11) .
C33 C34 1.474(11) .
C34 C35 1.385(12) .
C34 C36 1.397(11) .
C35 C37 1.379(12) .
C35 H35 0.9300 .
C36 C38 1.380(13) .
C36 H36 0.9300 .
C37 C39 1.400(12) .
C37 H37 0.9300 .
C38 C39 1.379(13) .
C38 H38 0.9300 .
C39 C40 1.499(11) .
C40 La2 2.951(8) 1_766
C41 C42 1.489(11) .
C42 C43 1.378(12) .
C42 C44 1.392(12) .
C43 C45 1.386(12) .
C43 H43 0.9300 .
C44 C46 1.361(13) .
C44 H44 0.9300 .
C45 C47 1.402(12) .
C45 H45 0.9300 .
C46 C47 1.381(12) .
C46 H46 0.9300 .
C47 C48 1.515(11) .
C48 La1 2.938(8) 1_554
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
S4 C56 1.696(19) .
S4 C55 1.72(2) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
S4' C55' 1.50(5) .
S4' C56' 1.78(5) .
C55' H55D 0.9600 .
C55' H55E 0.9600 .
C55' H55F 0.9600 .
C56' H56D 0.9600 .
C56' H56E 0.9600 .
C56' H56F 0.9600 .
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_site_symmetry_1
_geom_torsion_site_symmetry_4
O15 La1 O1 C1 63.3(6) . .
O14 La1 O1 C1 -82.1(7) . .
O13 La1 O1 C1 -153.8(6) . .
O2 La1 O1 C1 1.1(6) . .
O7 La1 O1 C1 -16.5(7) . .
O11 La1 O1 C1 138.3(6) 1_556 .
O8 La1 O1 C1 -74.0(12) . .
O12 La1 O1 C1 134.3(7) 1_556 .
C48 La1 O1 C1 139.5(6) 1_556 .
C25 La1 O1 C1 -32.6(8) . .
O15 La1 O2 C1 -116.3(8) . .
O14 La1 O2 C1 87.4(8) . .
O13 La1 O2 C1 34.8(10) . .
O7 La1 O2 C1 163.5(9) . .
O11 La1 O2 C1 -92.5(9) 1_556 .
O8 La1 O2 C1 160.4(7) . .
O12 La1 O2 C1 -47.9(9) 1_556 .
O1 La1 O2 C1 -1.2(7) . .
C48 La1 O2 C1 -61.2(9) 1_556 .
C25 La1 O2 C1 160.2(8) . .
O16 La2 O5 C24 74.6(6) . .
O18 La2 O5 C24 -77.1(6) . .
O17 La2 O5 C24 140.1(6) . .
O4 La2 O5 C24 48.6(13) 1_554 .
O10 La2 O5 C24 -140.9(6) 1_344 .
O9 La2 O5 C24 -152.4(7) 1_344 .
O3 La2 O5 C24 6.1(7) 1_554 .
O6 La2 O5 C24 -0.5(6) . .
C16 La2 O5 C24 19.5(8) 1_554 .
C40 La2 O5 C24 -146.8(6) 1_344 .
O16 La2 O6 C24 -90.9(6) . .
O18 La2 O6 C24 92.0(6) . .
O17 La2 O6 C24 -62.7(7) . .
O5 La2 O6 C24 0.5(6) . .
O4 La2 O6 C24 -165.9(6) 1_554 .
O10 La2 O6 C24 90.5(7) 1_344 .
O9 La2 O6 C24 31.2(7) 1_344 .
O3 La2 O6 C24 -173.3(7) 1_554 .
C16 La2 O6 C24 -167.3(6) 1_554 .
C40 La2 O6 C24 53.4(7) 1_344 .
O15 La1 O7 C25 110.0(8) . .
O14 La1 O7 C25 -88.1(8) . .
O13 La1 O7 C25 -38.3(9) . .
O2 La1 O7 C25 -172.1(8) . .
O11 La1 O7 C25 44.8(8) 1_556 .
O8 La1 O7 C25 4.5(7) . .
O12 La1 O7 C25 89.8(8) 1_556 .
O1 La1 O7 C25 -158.0(7) . .
C48 La1 O7 C25 56.4(9) 1_556 .
C1 La1 O7 C25 -165.2(7) . .
O15 La1 O8 C25 -74.4(8) . .
O14 La1 O8 C25 71.6(8) . .
O13 La1 O8 C25 143.4(8) . .
O2 La1 O8 C25 -0.6(9) . .
O7 La1 O8 C25 -4.5(7) . .
O11 La1 O8 C25 -145.1(8) 1_556 .
O12 La1 O8 C25 -148.6(7) 1_556 .
O1 La1 O8 C25 63.4(14) . .
C48 La1 O8 C25 -150.0(8) 1_556 .
C1 La1 O8 C25 14.0(11) . .
C50 S1 O13 La1 164.7(10) . .
C49 S1 O13 La1 -101.5(12) . .
O15 La1 O13 S1 126.8(8) . .
O14 La1 O13 S1 -59.0(9) . .
O2 La1 O13 S1 -3.6(12) . .
O7 La1 O13 S1 -109.6(9) . .
O11 La1 O13 S1 147.5(10) 1_556 .
O8 La1 O13 S1 -141.0(10) . .
O12 La1 O13 S1 94.8(10) 1_556 .
O1 La1 O13 S1 23.5(10) . .
C48 La1 O13 S1 121.1(10) 1_556 .
C25 La1 O13 S1 -125.6(9) . .
C1 La1 O13 S1 11.4(11) . .
C51 S2 O14 La1 108(2) . .
C52 S2 O14 La1 9(2) . .
O15 La1 O14 S2 -8(2) . .
O13 La1 O14 S2 178(2) . .
O2 La1 O14 S2 35(2) . .
O7 La1 O14 S2 -41(2) . .
O11 La1 O14 S2 -144.9(19) 1_556 .
O8 La1 O14 S2 -91(2) . .
O12 La1 O14 S2 140.8(18) 1_556 .
O1 La1 O14 S2 86(2) . .
C48 La1 O14 S2 178.2(18) 1_556 .
C25 La1 O14 S2 -67(2) . .
C1 La1 O14 S2 60(2) . .
C54 S3 O15 La1 -177.1(7) . .
C53 S3 O15 La1 80.2(9) . .
O14 La1 O15 S3 -141.5(7) . .
O13 La1 O15 S3 28.6(10) . .
O2 La1 O15 S3 173.9(7) . .
O7 La1 O15 S3 -109.5(7) . .
O11 La1 O15 S3 8.0(6) 1_556 .
O8 La1 O15 S3 -62.0(7) . .
O12 La1 O15 S3 60.2(7) 1_556 .
O1 La1 O15 S3 128.7(7) . .
C48 La1 O15 S3 34.0(7) 1_556 .
C25 La1 O15 S3 -86.0(7) . .
C1 La1 O15 S3 151.7(7) . .
C57 S5 O17 La2 -51.3(12) . .
C58 S5 O17 La2 52.1(12) . .
O16 La2 O17 S5 -94.2(10) . .
O18 La2 O17 S5 100.5(10) . .
O5 La2 O17 S5 -167.3(9) . .
O4 La2 O17 S5 -3.4(9) 1_554 .
O10 La2 O17 S5 71.6(9) 1_344 .
O9 La2 O17 S5 124.7(10) 1_344 .
O3 La2 O17 S5 -33.3(10) 1_554 .
O6 La2 O17 S5 -122.9(8) . .
C16 La2 O17 S5 -19.5(10) 1_554 .
C40 La2 O17 S5 97.7(9) 1_344 .
C24 La2 O17 S5 -149.2(8) . .
C59 S6 O18 La2 -174.9(7) . .
C60 S6 O18 La2 80.3(7) . .
O16 La2 O18 S6 -135.7(6) . .
O17 La2 O18 S6 19.5(9) . .
O5 La2 O18 S6 -80.2(6) . .
O4 La2 O18 S6 113.2(6) 1_554 .
O10 La2 O18 S6 48.3(5) 1_344 .
O9 La2 O18 S6 -4.7(5) 1_344 .
O3 La2 O18 S6 160.2(6) 1_554 .
O6 La2 O18 S6 -130.8(6) . .
C16 La2 O18 S6 138.2(6) 1_554 .
C40 La2 O18 S6 22.3(5) 1_344 .
C24 La2 O18 S6 -104.9(6) . .
La1 O2 C1 O1 2.2(13) . .
La1 O2 C1 C2 177.7(8) . .
La1 O1 C1 O2 -2.1(12) . .
La1 O1 C1 C2 -177.6(9) . .
O15 La1 C1 O2 60.1(8) . .
O14 La1 C1 O2 -88.2(8) . .
O13 La1 C1 O2 -153.5(8) . .
O7 La1 C1 O2 -16.0(8) . .
O11 La1 C1 O2 119.0(8) 1_556 .
O8 La1 C1 O2 -30.2(11) . .
O12 La1 C1 O2 135.1(8) 1_556 .
O1 La1 C1 O2 178.0(12) . .
C48 La1 C1 O2 132.2(8) 1_556 .
C25 La1 C1 O2 -23.3(9) . .
O15 La1 C1 O1 -117.8(6) . .
O14 La1 C1 O1 93.9(7) . .
O13 La1 C1 O1 28.5(7) . .
O2 La1 C1 O1 -178.0(12) . .
O7 La1 C1 O1 166.1(6) . .
O11 La1 C1 O1 -59.0(8) 1_556 .
O8 La1 C1 O1 151.9(6) . .
O12 La1 C1 O1 -42.8(6) 1_556 .
C48 La1 C1 O1 -45.8(7) 1_556 .
C25 La1 C1 O1 158.8(6) . .
O15 La1 C1 C2 31(10) . .
O14 La1 C1 C2 -118(10) . .
O13 La1 C1 C2 177(10) . .
O2 La1 C1 C2 -30(10) . .
O7 La1 C1 C2 -46(10) . .
O11 La1 C1 C2 89(10) 1_556 .
O8 La1 C1 C2 -60(10) . .
O12 La1 C1 C2 106(10) 1_556 .
O1 La1 C1 C2 148(10) . .
C48 La1 C1 C2 103(10) 1_556 .
C25 La1 C1 C2 -53(10) . .
O2 C1 C2 C3 -170.6(12) . .
O1 C1 C2 C3 5.1(17) . .
La1 C1 C2 C3 -142(9) . .
O2 C1 C2 C4 8.8(18) . .
O1 C1 C2 C4 -175.5(12) . .
La1 C1 C2 C4 37(10) . .
C4 C2 C3 C5 0.3(19) . .
C1 C2 C3 C5 179.7(11) . .
C3 C2 C4 C6 -2(2) . .
C1 C2 C4 C6 178.6(14) . .
C2 C3 C5 C7 2(2) . .
C2 C4 C6 C7 1(2) . .
C3 C5 C7 C6 -3(2) . .
C3 C5 C7 C8 177.8(11) . .
C4 C6 C7 C5 1(2) . .
C4 C6 C7 C8 -179.4(13) . .
C9 N1 C8 N3 0.5(15) . .
C9 N1 C8 C7 -178.2(9) . .
C17 N3 C8 N1 -3.4(15) . .
C17 N3 C8 C7 175.3(9) . .
C5 C7 C8 N1 16.5(16) . .
C6 C7 C8 N1 -162.7(12) . .
C5 C7 C8 N3 -162.3(11) . .
C6 C7 C8 N3 18.5(17) . .
C17 N2 C9 N1 -2.3(16) . .
C17 N2 C9 C10 177.1(9) . .
C8 N1 C9 N2 2.5(15) . .
C8 N1 C9 C10 -177.0(9) . .
N2 C9 C10 C12 18.8(15) . .
N1 C9 C10 C12 -161.7(10) . .
N2 C9 C10 C11 -158.5(11) . .
N1 C9 C10 C11 21.0(15) . .
C12 C10 C11 C13 0.2(19) . .
C9 C10 C11 C13 177.6(12) . .
C11 C10 C12 C14 -1.7(19) . .
C9 C10 C12 C14 -179.2(11) . .
C10 C11 C13 C15 0(2) . .
C10 C12 C14 C15 3.4(19) . .
C12 C14 C15 C13 -3.5(18) . .
C12 C14 C15 C16 178.4(11) . .
C11 C13 C15 C14 2(2) . .
C11 C13 C15 C16 -179.9(12) . .
La2 O4 C16 O3 -11.2(11) 1_556 .
La2 O4 C16 C15 165.9(7) 1_556 .
La2 O3 C16 O4 10.9(11) 1_556 .
La2 O3 C16 C15 -166.3(8) 1_556 .
C14 C15 C16 O4 11.3(15) . .
C13 C15 C16 O4 -166.9(11) . .
C14 C15 C16 O3 -171.4(11) . .
C13 C15 C16 O3 10.4(15) . .
C14 C15 C16 La2 94(3) . 1_556
C13 C15 C16 La2 -84(3) . 1_556
C8 N3 C17 N2 3.6(15) . .
C8 N3 C17 C18 -176.6(9) . .
C9 N2 C17 N3 -1.0(15) . .
C9 N2 C17 C18 179.2(9) . .
N3 C17 C18 C19 165.9(10) . .
N2 C17 C18 C19 -14.2(15) . .
N3 C17 C18 C20 -10.6(15) . .
N2 C17 C18 C20 169.3(10) . .
C20 C18 C19 C21 0.6(18) . .
C17 C18 C19 C21 -175.9(11) . .
C19 C18 C20 C22 1.7(17) . .
C17 C18 C20 C22 178.2(10) . .
C18 C19 C21 C23 -1.0(19) . .
C18 C20 C22 C23 -3.7(17) . .
C19 C21 C23 C22 -1.0(18) . .
C19 C21 C23 C24 177.5(11) . .
C20 C22 C23 C21 3.4(17) . .
C20 C22 C23 C24 -175.0(10) . .
La2 O5 C24 O6 1.0(11) . .
La2 O5 C24 C23 -177.3(7) . .
La2 O6 C24 O5 -0.9(10) . .
La2 O6 C24 C23 177.3(8) . .
C21 C23 C24 O5 -14.2(15) . .
C22 C23 C24 O5 164.1(10) . .
C21 C23 C24 O6 167.4(10) . .
C22 C23 C24 O6 -14.2(15) . .
C21 C23 C24 La2 -46(8) . .
C22 C23 C24 La2 133(8) . .
O16 La2 C24 O5 -99.6(6) . .
O18 La2 C24 O5 97.9(6) . .
O17 La2 C24 O5 -46.9(7) . .
O4 La2 C24 O5 -160.1(6) 1_554 .
O10 La2 C24 O5 55.4(8) 1_344 .
O9 La2 C24 O5 26.5(6) 1_344 .
O3 La2 C24 O5 -174.7(6) 1_554 .
O6 La2 C24 O5 179.1(10) . .
C16 La2 C24 O5 -166.5(6) 1_554 .
C40 La2 C24 O5 38.2(7) 1_344 .
O16 La2 C24 O6 81.3(6) . .
O18 La2 C24 O6 -81.1(6) . .
O17 La2 C24 O6 134.1(6) . .
O5 La2 C24 O6 -179.1(10) . .
O4 La2 C24 O6 20.8(8) 1_554 .
O10 La2 C24 O6 -123.7(6) 1_344 .
O9 La2 C24 O6 -152.6(6) 1_344 .
O3 La2 C24 O6 6.3(6) 1_554 .
C16 La2 C24 O6 14.4(7) 1_554 .
C40 La2 C24 O6 -140.9(6) 1_344 .
O16 La2 C24 C23 -67(8) . .
O18 La2 C24 C23 131(8) . .
O17 La2 C24 C23 -14(8) . .
O5 La2 C24 C23 33(8) . .
O4 La2 C24 C23 -127(8) 1_554 .
O10 La2 C24 C23 88(8) 1_344 .
O9 La2 C24 C23 59(8) 1_344 .
O3 La2 C24 C23 -142(8) 1_554 .
O6 La2 C24 C23 -148(8) . .
C16 La2 C24 C23 -134(8) 1_554 .
C40 La2 C24 C23 71(8) 1_344 .
La1 O8 C25 O7 8.4(13) . .
La1 O8 C25 C26 -172.4(9) . .
La1 O7 C25 O8 -8.6(13) . .
La1 O7 C25 C26 172.3(9) . .
O15 La1 C25 O8 105.4(8) . .
O14 La1 C25 O8 -103.4(8) . .
O13 La1 C25 O8 -38.8(8) . .
O2 La1 C25 O8 179.5(8) . .
O7 La1 C25 O8 171.8(13) . .
O11 La1 C25 O8 33.0(8) 1_556 .
O12 La1 C25 O8 45.5(10) 1_556 .
O1 La1 C25 O8 -154.8(7) . .
C48 La1 C25 O8 34.1(9) 1_556 .
C1 La1 C25 O8 -170.9(7) . .
O15 La1 C25 O7 -66.4(7) . .
O14 La1 C25 O7 84.9(8) . .
O13 La1 C25 O7 149.4(7) . .
O2 La1 C25 O7 7.7(8) . .
O11 La1 C25 O7 -138.8(7) 1_556 .
O8 La1 C25 O7 -171.8(13) . .
O12 La1 C25 O7 -126.3(7) 1_556 .
O1 La1 C25 O7 33.4(10) . .
C48 La1 C25 O7 -137.7(7) 1_556 .
C1 La1 C25 O7 17.3(9) . .
O15 La1 C25 C26 -153(6) . .
O14 La1 C25 C26 -2(6) . .
O13 La1 C25 C26 63(6) . .
O2 La1 C25 C26 -79(6) . .
O7 La1 C25 C26 -87(6) . .
O11 La1 C25 C26 134(6) 1_556 .
O8 La1 C25 C26 101(6) . .
O12 La1 C25 C26 147(6) 1_556 .
O1 La1 C25 C26 -53(6) . .
C48 La1 C25 C26 135(6) 1_556 .
C1 La1 C25 C26 -70(6) . .
O8 C25 C26 C28 171.6(12) . .
O7 C25 C26 C28 -9.2(17) . .
La1 C25 C26 C28 74(6) . .
O8 C25 C26 C27 -7.7(17) . .
O7 C25 C26 C27 171.5(11) . .
La1 C25 C26 C27 -105(6) . .
C28 C26 C27 C29 1.7(18) . .
C25 C26 C27 C29 -179.0(11) . .
C27 C26 C28 C30 -0.3(18) . .
C25 C26 C28 C30 -179.6(11) . .
C26 C27 C29 C31 -1.6(18) . .
C26 C28 C30 C31 -1.3(19) . .
C28 C30 C31 C29 1.4(18) . .
C28 C30 C31 C32 -178.7(11) . .
C27 C29 C31 C30 0.1(17) . .
C27 C29 C31 C32 -179.8(10) . .
C33 N4 C32 N5 -0.7(15) . .
C33 N4 C32 C31 -178.8(9) . .
C41 N5 C32 N4 0.6(15) . .
C41 N5 C32 C31 178.7(9) . .
C30 C31 C32 N4 175.0(10) . .
C29 C31 C32 N4 -5.1(15) . .
C30 C31 C32 N5 -3.2(15) . .
C29 C31 C32 N5 176.7(10) . .
C41 N6 C33 N4 -3.1(15) . .
C41 N6 C33 C34 177.5(9) . .
C32 N4 C33 N6 2.0(15) . .
C32 N4 C33 C34 -178.6(9) . .
N6 C33 C34 C35 -178.9(10) . .
N4 C33 C34 C35 1.6(15) . .
N6 C33 C34 C36 1.8(15) . .
N4 C33 C34 C36 -177.7(10) . .
C36 C34 C35 C37 -2.3(18) . .
C33 C34 C35 C37 178.4(11) . .
C35 C34 C36 C38 0.1(17) . .
C33 C34 C36 C38 179.4(11) . .
C34 C35 C37 C39 1.7(19) . .
C34 C36 C38 C39 2.6(19) . .
C36 C38 C39 C37 -3.2(19) . .
C36 C38 C39 C40 179.6(11) . .
C35 C37 C39 C38 1.1(18) . .
C35 C37 C39 C40 178.3(11) . .
La2 O10 C40 O9 -1.0(11) 1_766 .
La2 O10 C40 C39 179.8(8) 1_766 .
La2 O9 C40 O10 1.0(11) 1_766 .
La2 O9 C40 C39 -179.8(9) 1_766 .
C38 C39 C40 O10 6.4(17) . .
C37 C39 C40 O10 -170.7(11) . .
C38 C39 C40 O9 -172.9(11) . .
C37 C39 C40 O9 10.0(16) . .
C38 C39 C40 La2 25(79) . 1_766
C37 C39 C40 La2 -152(78) . 1_766
C33 N6 C41 N5 3.0(15) . .
C33 N6 C41 C42 -177.2(9) . .
C32 N5 C41 N6 -1.9(15) . .
C32 N5 C41 C42 178.4(9) . .
N6 C41 C42 C43 -179.3(11) . .
N5 C41 C42 C43 0.4(15) . .
N6 C41 C42 C44 -0.5(15) . .
N5 C41 C42 C44 179.3(10) . .
C44 C42 C43 C45 2.6(19) . .
C41 C42 C43 C45 -178.6(11) . .
C43 C42 C44 C46 -2.7(19) . .
C41 C42 C44 C46 178.5(11) . .
C42 C43 C45 C47 0(2) . .
C42 C44 C46 C47 1(2) . .
C44 C46 C47 C45 1.6(19) . .
C44 C46 C47 C48 -175.7(11) . .
C43 C45 C47 C46 -1.7(18) . .
C43 C45 C47 C48 175.7(11) . .
La1 O11 C48 O12 -14.8(11) 1_554 .
La1 O11 C48 C47 164.4(8) 1_554 .
La1 O12 C48 O11 14.5(11) 1_554 .
La1 O12 C48 C47 -164.7(8) 1_554 .
C46 C47 C48 O11 -5.8(15) . .
C45 C47 C48 O11 176.9(10) . .
C46 C47 C48 O12 173.5(11) . .
C45 C47 C48 O12 -3.8(16) . .
C46 C47 C48 La1 75(3) . 1_554
C45 C47 C48 La1 -103(3) . 1_554
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
1 0.075 0.931 0.652 27.8 -0.2
2 0.489 0.242 0.015 303.1 18.6
3 0.511 0.758 -0.015 303.2 19.1
4 0.925 0.069 0.348 27.8 0.7
