#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:56:39 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/60/7236097.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_7236097
loop_
_publ_author_name
'Seth, Soana'
'Savitha, Govardhan'
'Moorthy, Jarugu Narasimha'
_publ_section_title
;
 Diverse isostructural MOFs by postsynthetic metal node metathesis:
 anionic-to-cationic framework conversion, luminescence and separation of
 dyes
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              22915
_journal_paper_doi               10.1039/C5TA04551G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C91 H67 Cd1.46 La1.54 N O26'
_chemical_formula_sum            'C91 H67 Cd1.46 La1.54 N O26'
_chemical_formula_weight         1968.53
_chemical_name_systematic
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/5
_audit_update_record
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                104.422(3)
_cell_angle_beta                 92.252(3)
_cell_angle_gamma                108.122(3)
_cell_formula_units_Z            2
_cell_length_a                   15.744(3)
_cell_length_b                   18.343(3)
_cell_length_c                   28.121(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     7415(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    SHELX-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.1196
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44502
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.325
_diffrn_reflns_theta_min         0.754
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.539
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00000(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         31902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          4.506
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1048P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17529
_reflns_number_total             31902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ta04551g2.cif
_cod_data_source_block           La@MOF
_cod_database_code               7236097
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/5
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
La1 La 0.67649(3) 0.73461(2) 0.23129(2) 0.03071(17) Uani 0.876(17) 1 d . . P
La2 La 0.52189(3) 0.85982(3) 0.27771(2) 0.0410(2) Uani 0.389(17) 1 d . . P
La3 La 0.87049(3) 0.64948(3) 0.24077(2) 0.0421(2) Uani 0.280(17) 1 d . . P
Cd1 Cd 0.67649(3) 0.73461(2) 0.23129(2) 0.03071(17) Uani 0.124(17) 1 d . . P
Cd2 Cd 0.52189(3) 0.85982(3) 0.27771(2) 0.0410(2) Uani 0.611(17) 1 d . . P
Cd3 Cd 0.87049(3) 0.64948(3) 0.24077(2) 0.0421(2) Uani 0.720(17) 1 d . . P
O1 O 0.6391(3) 0.8578(3) 0.22875(17) 0.0398(11) Uani 1 1 d . . .
O2 O 0.6469(3) 0.9757(3) 0.27590(18) 0.0395(11) Uani 1 1 d . . .
O3 O 0.9740(3) 1.1625(3) 0.13604(18) 0.0402(11) Uani 1 1 d . . .
O4 O 1.2707(3) 1.1469(3) 0.13545(19) 0.0455(12) Uani 1 1 d . . .
O5 O 1.0945(3) 1.1502(3) 0.03119(19) 0.0467(12) Uani 1 1 d . . .
O6 O 1.2021(3) 1.3029(3) 0.20142(18) 0.0445(12) Uani 1 1 d . . .
O7 O 1.2176(3) 1.2917(3) -0.17424(19) 0.0505(14) Uani 1 1 d . . .
O8 O 1.1348(4) 1.3726(3) -0.15880(19) 0.0503(13) Uani 1 1 d . . .
O9 O 1.4077(3) 1.7432(3) 0.2485(2) 0.0576(15) Uani 1 1 d . . .
O10 O 1.5211(3) 1.6957(3) 0.2490(2) 0.0486(13) Uani 1 1 d . . .
O11 O 1.4610(3) 0.8962(3) 0.2113(2) 0.0508(13) Uani 1 1 d . . .
O12 O 1.4170(4) 0.9254(3) 0.28525(19) 0.0501(13) Uani 1 1 d . . .
O13 O 0.8284(3) 0.8300(3) 0.26512(18) 0.0397(11) Uani 1 1 d . . .
O14 O 0.9409(4) 0.7782(3) 0.2655(2) 0.0522(14) Uani 1 1 d . . .
O15 O 1.1537(3) 1.2152(3) 0.32126(18) 0.0493(13) Uani 1 1 d . . .
O16 O 1.3347(4) 1.3537(3) 0.4764(2) 0.0596(15) Uani 1 1 d . . .
C15 C 1.3085(10) 1.3965(8) 0.5148(6) 0.146(6) Uani 1 1 d . . .
H15A H 1.2809 1.4303 0.5037 0.218 Uiso 1 1 calc R U .
H15B H 1.3599 1.4289 0.5388 0.218 Uiso 1 1 calc R U .
H15C H 1.2659 1.3615 0.5295 0.218 Uiso 1 1 calc R U .
O17 O 1.3323(3) 1.1958(3) 0.68324(18) 0.0510(14) Uani 1 1 d . . .
O18 O 1.4383(4) 1.1520(3) 0.64876(19) 0.0560(15) Uani 1 1 d . . .
O19 O 1.4154(3) 1.3449(3) 0.3761(2) 0.0485(13) Uani 1 1 d . . .
O20 O 1.1237(3) 1.3693(3) 0.3856(2) 0.0536(14) Uani 1 1 d . . .
O21 O 0.9386(4) 1.6327(3) 0.3161(2) 0.0519(13) Uani 1 1 d . . .
O22 O 0.9866(4) 1.6035(4) 0.2437(2) 0.0574(15) Uani 1 1 d . . .
O23 O 1.7544(3) 1.5353(3) 0.2478(2) 0.0496(13) Uani 1 1 d . . .
O24 O 1.7357(3) 1.6534(3) 0.27392(17) 0.0407(11) Uani 1 1 d . . .
O25 O 0.6134(3) 0.5874(3) 0.1842(2) 0.0487(13) Uani 1 1 d . . .
O26 O 0.5970(4) 0.7235(3) 0.14727(19) 0.0540(14) Uani 1 1 d . . .
N1 N 0.5343(5) 0.4692(4) 0.1300(3) 0.069(2) Uani 1 1 d . . .
C1 C 0.9108(5) 0.8344(4) 0.2739(3) 0.0425(17) Uani 1 1 d . . .
C2 C 0.9779(4) 0.9161(4) 0.2969(3) 0.0396(16) Uani 1 1 d . . .
C3 C 0.9586(6) 0.9844(4) 0.2979(3) 0.058(2) Uani 1 1 d . . .
H3 H 0.9038 0.9804 0.2820 0.069 Uiso 1 1 calc R U .
C4 C 1.0199(5) 1.0601(4) 0.3224(3) 0.053(2) Uani 1 1 d . . .
H4 H 1.0073 1.1060 0.3211 0.064 Uiso 1 1 calc R U .
C5 C 1.1004(5) 1.0660(4) 0.3489(3) 0.0478(19) Uani 1 1 d . . .
C6 C 1.1193(5) 0.9943(5) 0.3457(3) 0.053(2) Uani 1 1 d . . .
H6 H 1.1737 0.9970 0.3615 0.064 Uiso 1 1 calc R U .
C7 C 1.0614(5) 0.9231(5) 0.3209(3) 0.052(2) Uani 1 1 d . . .
H7 H 1.0764 0.8775 0.3194 0.062 Uiso 1 1 calc R U .
C8 C 1.1611(5) 1.1420(4) 0.3812(3) 0.0480(19) Uani 1 1 d . . .
C9 C 1.1865(5) 1.2157(4) 0.3688(3) 0.0456(18) Uani 1 1 d . . .
C10 C 1.2425(5) 1.2849(4) 0.3995(3) 0.0436(17) Uani 1 1 d . . .
C11 C 1.2786(5) 1.2851(4) 0.4462(3) 0.0459(18) Uani 1 1 d . . .
C12 C 1.2546(5) 1.2146(4) 0.4602(3) 0.0448(18) Uani 1 1 d . . .
C13 C 1.1966(5) 1.1451(5) 0.4284(3) 0.058(2) Uani 1 1 d . . .
H13 H 1.1805 1.0987 0.4386 0.069 Uiso 1 1 calc R U .
C14 C 1.2118(7) 1.2029(5) 0.2847(3) 0.067(3) Uani 1 1 d . . .
H14A H 1.1805 1.1928 0.2525 0.101 Uiso 1 1 calc R U .
H14B H 1.2296 1.1579 0.2862 0.101 Uiso 1 1 calc R U .
H14C H 1.2642 1.2496 0.2908 0.101 Uiso 1 1 calc R U .
C16 C 1.2889(5) 1.2106(4) 0.5107(3) 0.0432(18) Uani 1 1 d . . .
C17 C 1.2400(8) 1.2126(8) 0.5477(4) 0.095(4) Uani 1 1 d . . .
H17 H 1.1844 1.2195 0.5433 0.114 Uiso 1 1 calc R U .
C18 C 1.2682(6) 1.2048(7) 0.5930(3) 0.086(4) Uani 1 1 d . . .
H18 H 1.2334 1.2090 0.6189 0.103 Uiso 1 1 calc R U .
C19 C 1.3455(5) 1.1914(4) 0.5991(2) 0.0405(17) Uani 1 1 d . . .
C20 C 1.4026(8) 1.1974(10) 0.5648(4) 0.135(6) Uani 1 1 d . . .
H20 H 1.4595 1.1931 0.5695 0.162 Uiso 1 1 calc R U .
C21 C 1.3698(8) 1.2106(11) 0.5204(4) 0.151(7) Uani 1 1 d . . .
H21 H 1.4094 1.2198 0.4972 0.181 Uiso 1 1 calc R U .
C22 C 1.3744(5) 1.1776(4) 0.6482(3) 0.0450(18) Uani 1 1 d . . .
C23 C 1.2701(5) 1.3584(4) 0.3827(3) 0.0428(17) Uani 1 1 d . . .
C24 C 1.3583(5) 1.3867(4) 0.3707(3) 0.0388(16) Uani 1 1 d . . .
C25 C 1.3870(4) 1.4538(4) 0.3524(3) 0.0407(17) Uani 1 1 d . . .
C26 C 1.3225(5) 1.4895(4) 0.3458(3) 0.0409(17) Uani 1 1 d . . .
H26 H 1.3396 1.5335 0.3332 0.049 Uiso 1 1 calc R U .
C27 C 1.2341(4) 1.4636(4) 0.3567(3) 0.0388(16) Uani 1 1 d . . .
C28 C 1.2093(4) 1.3963(4) 0.3746(3) 0.0384(16) Uani 1 1 d . . .
C29 C 1.1059(9) 1.3781(8) 0.4337(5) 0.119(5) Uani 1 1 d . . .
H29A H 1.1310 1.3459 0.4482 0.178 Uiso 1 1 calc R U .
H29B H 1.0420 1.3615 0.4344 0.178 Uiso 1 1 calc R U .
H29C H 1.1325 1.4331 0.4522 0.178 Uiso 1 1 calc R U .
C30 C 1.4963(5) 1.3875(6) 0.4093(4) 0.070(3) Uani 1 1 d . . .
H30A H 1.5350 1.3555 0.4061 0.106 Uiso 1 1 calc R U .
H30B H 1.4821 1.3991 0.4426 0.106 Uiso 1 1 calc R U .
H30C H 1.5264 1.4364 0.4015 0.106 Uiso 1 1 calc R U .
C31 C 1.1712(4) 1.5022(4) 0.3423(3) 0.0373(16) Uani 1 1 d . . .
C32 C 1.1748(4) 1.5182(4) 0.2954(3) 0.0396(16) Uani 1 1 d . . .
H32 H 1.2169 1.5058 0.2755 0.048 Uiso 1 1 calc R U .
C33 C 1.1166(4) 1.5518(4) 0.2793(3) 0.0433(18) Uani 1 1 d . . .
H33 H 1.1191 1.5613 0.2483 0.052 Uiso 1 1 calc R U .
C34 C 1.0541(5) 1.5719(4) 0.3089(3) 0.0418(17) Uani 1 1 d . . .
C35 C 1.0509(5) 1.5575(5) 0.3551(3) 0.052(2) Uani 1 1 d . . .
H35 H 1.0098 1.5712 0.3753 0.062 Uiso 1 1 calc R U .
C36 C 1.1089(5) 1.5228(5) 0.3711(3) 0.052(2) Uani 1 1 d . . .
H36 H 1.1058 1.5131 0.4021 0.062 Uiso 1 1 calc R U .
C37 C 0.9893(5) 1.6056(5) 0.2896(3) 0.050(2) Uani 1 1 d . . .
C38 C 1.4733(5) 1.4828(4) 0.3344(3) 0.0394(17) Uani 1 1 d . . .
C39 C 1.5079(4) 1.4329(4) 0.3003(3) 0.0423(18) Uani 1 1 d . . .
H39 H 1.4783 1.3780 0.2914 0.051 Uiso 1 1 calc R U .
C40 C 1.5831(5) 1.4623(4) 0.2801(3) 0.0493(19) Uani 1 1 d . . .
H40 H 1.6042 1.4273 0.2578 0.059 Uiso 1 1 calc R U .
C41 C 1.6312(5) 1.5465(4) 0.2921(3) 0.0426(18) Uani 1 1 d . . .
C42 C 1.5977(5) 1.5951(4) 0.3269(3) 0.0471(19) Uani 1 1 d . . .
H42 H 1.6279 1.6498 0.3365 0.056 Uiso 1 1 calc R U .
C43 C 1.5201(5) 1.5644(4) 0.3480(3) 0.0466(18) Uani 1 1 d . . .
H43 H 1.4996 1.5987 0.3712 0.056 Uiso 1 1 calc R U .
C44 C 1.7117(5) 1.5771(4) 0.2691(3) 0.0462(18) Uani 1 1 d . . .
C45 C 0.6765(5) 0.9341(4) 0.2426(3) 0.0401(16) Uani 1 1 d . . .
C46 C 0.7548(4) 0.9682(3) 0.2180(3) 0.0337(15) Uani 1 1 d . . .
C47 C 0.7859(4) 0.9187(4) 0.1831(3) 0.0376(16) Uani 1 1 d . . .
H47 H 0.7538 0.8644 0.1720 0.045 Uiso 1 1 calc R U .
C48 C 0.8655(5) 0.9504(4) 0.1643(3) 0.0486(19) Uani 1 1 d . . .
H48 H 0.8855 0.9172 0.1401 0.058 Uiso 1 1 calc R U .
C49 C 0.9149(5) 1.0301(4) 0.1812(3) 0.0433(18) Uani 1 1 d . . .
C50 C 0.8810(5) 1.0795(4) 0.2145(3) 0.0413(17) Uani 1 1 d . . .
H50 H 0.9117 1.1341 0.2238 0.050 Uiso 1 1 calc R U .
C51 C 0.8036(5) 1.0506(4) 0.2345(3) 0.0426(17) Uani 1 1 d . . .
H51 H 0.7838 1.0846 0.2584 0.051 Uiso 1 1 calc R U .
C52 C 1.0062(4) 1.0604(4) 0.1660(3) 0.0378(16) Uani 1 1 d . . .
C53 C 1.0687(5) 1.0262(4) 0.1758(3) 0.0427(17) Uani 1 1 d . . .
H53 H 1.0511 0.9827 0.1888 0.051 Uiso 1 1 calc R U .
C54 C 1.1593(4) 1.0551(4) 0.1666(3) 0.0393(17) Uani 1 1 d . . .
C55 C 1.1831(4) 1.1178(4) 0.1469(3) 0.0368(15) Uani 1 1 d . . .
C56 C 1.1219(4) 1.1536(4) 0.1361(2) 0.0332(14) Uani 1 1 d . . .
C57 C 1.0334(5) 1.1238(4) 0.1446(3) 0.0378(16) Uani 1 1 d . . .
C58 C 0.9086(5) 1.1198(4) 0.0950(3) 0.052(2) Uani 1 1 d . . .
H58A H 0.8682 1.1488 0.0922 0.078 Uiso 1 1 calc R U .
H58B H 0.8754 1.0686 0.0991 0.078 Uiso 1 1 calc R U .
H58C H 0.9375 1.1126 0.0655 0.078 Uiso 1 1 calc R U .
C59 C 1.3360(5) 1.1946(5) 0.1761(4) 0.062(2) Uani 1 1 d . . .
H59A H 1.3948 1.2058 0.1654 0.093 Uiso 1 1 calc R U .
H59B H 1.3331 1.1667 0.2010 0.093 Uiso 1 1 calc R U .
H59C H 1.3247 1.2437 0.1895 0.093 Uiso 1 1 calc R U .
C60 C 1.1504(4) 1.2261(4) 0.1171(3) 0.0357(15) Uani 1 1 d . . .
C61 C 1.1883(4) 1.2995(4) 0.1507(2) 0.0343(15) Uani 1 1 d . . .
C62 C 1.2124(5) 1.3709(4) 0.1372(2) 0.0364(15) Uani 1 1 d . . .
C63 C 1.1973(4) 1.3651(4) 0.0877(2) 0.0360(15) Uani 1 1 d . . .
H63 H 1.2119 1.4118 0.0779 0.043 Uiso 1 1 calc R U .
C64 C 1.1611(4) 1.2922(4) 0.0514(2) 0.0330(15) Uani 1 1 d . . .
C65 C 1.1362(4) 1.2210(4) 0.0668(3) 0.0349(15) Uani 1 1 d . . .
C66 C 1.1334(6) 1.3203(5) 0.2296(3) 0.055(2) Uani 1 1 d . . .
H66A H 1.1476 1.3218 0.2634 0.083 Uiso 1 1 calc R U .
H66B H 1.0764 1.2795 0.2160 0.083 Uiso 1 1 calc R U .
H66C H 1.1300 1.3711 0.2281 0.083 Uiso 1 1 calc R U .
C67 C 1.2631(4) 1.4496(4) 0.1704(2) 0.0346(15) Uani 1 1 d . . .
C68 C 1.3387(5) 1.4618(4) 0.2028(3) 0.0407(16) Uani 1 1 d . . .
H68 H 1.3508 1.4181 0.2087 0.049 Uiso 1 1 calc R U .
C69 C 1.3978(4) 1.5402(4) 0.2269(3) 0.0391(16) Uani 1 1 d . . .
H69 H 1.4508 1.5480 0.2463 0.047 Uiso 1 1 calc R U .
C70 C 1.3747(4) 1.6051(4) 0.2209(3) 0.0335(15) Uani 1 1 d . . .
C71 C 1.2949(5) 1.5917(4) 0.1923(3) 0.0385(16) Uani 1 1 d . . .
H71 H 1.2777 1.6350 0.1902 0.046 Uiso 1 1 calc R U .
C72 C 1.2400(5) 1.5156(4) 0.1666(3) 0.0416(17) Uani 1 1 d . . .
H72 H 1.1877 1.5084 0.1469 0.050 Uiso 1 1 calc R U .
C73 C 1.4361(4) 1.6857(4) 0.2405(2) 0.0311(14) Uani 1 1 d . . .
C74 C 1.1540(5) 1.2936(4) -0.0013(2) 0.0371(15) Uani 1 1 d . . .
C75 C 1.1140(5) 1.3422(4) -0.0161(3) 0.0385(16) Uani 1 1 d . . .
H75 H 1.0835 1.3685 0.0059 0.046 Uiso 1 1 calc R U .
C76 C 1.1176(5) 1.3534(4) -0.0631(3) 0.0409(17) Uani 1 1 d . . .
H76 H 1.0884 1.3854 -0.0726 0.049 Uiso 1 1 calc R U .
C77 C 1.1661(4) 1.3157(4) -0.0964(2) 0.0335(15) Uani 1 1 d . . .
C78 C 1.2060(5) 1.2643(4) -0.0812(3) 0.0465(18) Uani 1 1 d . . .
H78 H 1.2372 1.2382 -0.1028 0.056 Uiso 1 1 calc R U .
C79 C 1.1992(5) 1.2527(4) -0.0351(3) 0.0439(18) Uani 1 1 d . . .
H79 H 1.2244 1.2177 -0.0259 0.053 Uiso 1 1 calc R U .
C80 C 1.1717(4) 1.3273(4) -0.1456(3) 0.0372(16) Uani 1 1 d . . .
C81 C 1.2240(5) 1.0177(4) 0.1838(3) 0.0422(17) Uani 1 1 d . . .
C82 C 1.2884(5) 1.0005(4) 0.1562(3) 0.0429(18) Uani 1 1 d . . .
H82 H 1.2918 1.0099 0.1252 0.051 Uiso 1 1 calc R U .
C83 C 1.3496(5) 0.9689(4) 0.1742(3) 0.053(2) Uani 1 1 d . . .
H83 H 1.3917 0.9559 0.1545 0.063 Uiso 1 1 calc R U .
C84 C 1.3479(5) 0.9571(4) 0.2203(3) 0.0393(16) Uani 1 1 d . . .
C85 C 1.2808(4) 0.9741(4) 0.2491(3) 0.0403(17) Uani 1 1 d . . .
H85 H 1.2782 0.9662 0.2805 0.048 Uiso 1 1 calc R U .
C86 C 1.2198(5) 1.0024(4) 0.2300(3) 0.0467(19) Uani 1 1 d . . .
H86 H 1.1744 1.0117 0.2483 0.056 Uiso 1 1 calc R U .
C87 C 1.4147(5) 0.9240(4) 0.2402(3) 0.0447(18) Uani 1 1 d . . .
C88 C 0.5494(6) 0.5437(5) 0.1532(3) 0.052(2) Uani 1 1 d . . .
H88 H 0.5071 0.5661 0.1454 0.062 Uiso 1 1 calc R U .
C89 C 0.4558(8) 0.4183(6) 0.0939(4) 0.108(4) Uani 1 1 d . . .
H89A H 0.4267 0.3711 0.1038 0.162 Uiso 1 1 calc R U .
H89B H 0.4748 0.4038 0.0619 0.162 Uiso 1 1 calc R U .
H89C H 0.4143 0.4469 0.0924 0.162 Uiso 1 1 calc R U .
C90 C 0.5954(10) 0.4296(7) 0.1397(6) 0.138(6) Uani 1 1 d . . .
H90A H 0.5929 0.3876 0.1109 0.208 Uiso 1 1 calc R U .
H90B H 0.5789 0.4075 0.1669 0.208 Uiso 1 1 calc R U .
H90C H 0.6555 0.4672 0.1480 0.208 Uiso 1 1 calc R U .
C91 C 1.1369(7) 1.0890(5) 0.0230(4) 0.079(3) Uani 1 1 d . . .
H91A H 1.1413 1.0713 -0.0117 0.119 Uiso 1 1 calc R U .
H91B H 1.1013 1.0448 0.0339 0.119 Uiso 1 1 calc R U .
H91C H 1.1961 1.1106 0.0412 0.119 Uiso 1 1 calc R U .
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O7 La1 O10 146.60(18) 2_775 1_445
O7 La1 O17 142.72(17) 2_775 2_776
O10 La1 O17 69.78(17) 1_445 2_776
O7 La1 O13 70.79(17) 2_775 .
O10 La1 O13 142.60(17) 1_445 .
O17 La1 O13 73.26(16) 2_776 .
O7 La1 O24 82.49(15) 2_775 1_445
O10 La1 O24 99.99(16) 1_445 1_445
O17 La1 O24 82.04(17) 2_776 1_445
O13 La1 O24 80.16(15) . 1_445
O7 La1 O1 112.59(15) 2_775 .
O10 La1 O1 79.75(15) 1_445 .
O17 La1 O1 72.62(17) 2_776 .
O13 La1 O1 84.09(15) . .
O24 La1 O1 153.15(15) 1_445 .
O7 La1 O25 73.03(17) 2_775 .
O10 La1 O25 76.79(16) 1_445 .
O17 La1 O25 130.84(17) 2_776 .
O13 La1 O25 134.94(16) . .
O24 La1 O25 69.26(16) 1_445 .
O1 La1 O25 135.19(16) . .
O7 La1 O26 76.72(17) 2_775 .
O10 La1 O26 80.77(18) 1_445 .
O17 La1 O26 133.12(17) 2_776 .
O13 La1 O26 122.79(16) . .
O24 La1 O26 140.06(16) 1_445 .
O1 La1 O26 66.71(16) . .
O25 La1 O26 72.19(16) . .
O7 La1 La3 48.16(10) 2_775 .
O10 La1 La3 133.90(11) 1_445 .
O17 La1 La3 105.22(12) 2_776 .
O13 La1 La3 62.21(11) . .
O24 La1 La3 36.12(11) 1_445 .
O1 La1 La3 144.52(10) . .
O25 La1 La3 73.80(12) . .
O26 La1 La3 121.38(12) . .
O7 La1 La2 147.53(11) 2_775 .
O10 La1 La2 48.38(11) 1_445 .
O17 La1 La2 51.74(12) 2_776 .
O13 La1 La2 102.60(11) . .
O24 La1 La2 128.70(11) 1_445 .
O1 La1 La2 35.49(10) . .
O25 La1 La2 122.26(12) . .
O26 La1 La2 81.41(12) . .
La3 La1 La2 156.674(17) . .
O18 La2 O9 99.7(2) 2_776 1_445
O18 La2 O12 109.10(19) 2_776 1_455
O9 La2 O12 88.7(2) 1_445 1_455
O18 La2 O1 109.32(18) 2_776 .
O9 La2 O1 108.45(19) 1_445 .
O12 La2 O1 134.09(16) 1_455 .
O18 La2 O11 164.70(18) 2_776 1_455
O9 La2 O11 84.18(19) 1_445 1_455
O12 La2 O11 55.95(17) 1_455 1_455
O1 La2 O11 83.06(16) . 1_455
O18 La2 O2 99.33(19) 2_776 .
O9 La2 O2 158.32(19) 1_445 .
O12 La2 O2 94.76(17) 1_455 .
O1 La2 O2 54.94(16) . .
O11 La2 O2 80.16(17) 1_455 .
O18 La2 C87 137.4(2) 2_776 1_455
O9 La2 C87 85.5(2) 1_445 1_455
O12 La2 C87 28.3(2) 1_455 1_455
O1 La2 C87 108.9(2) . 1_455
O11 La2 C87 27.6(2) 1_455 1_455
O2 La2 C87 87.50(17) . 1_455
O18 La2 C45 107.6(2) 2_776 .
O9 La2 C45 134.3(2) 1_445 .
O12 La2 C45 114.74(19) 1_455 .
O1 La2 C45 27.84(18) . .
O11 La2 C45 78.97(19) 1_455 .
O2 La2 C45 27.17(17) . .
C87 La2 C45 97.5(2) 1_455 .
O18 La2 O10 80.32(18) 2_776 1_445
O9 La2 O10 48.83(17) 1_445 1_445
O12 La2 O10 137.46(17) 1_455 1_445
O1 La2 O10 73.49(15) . 1_445
O11 La2 O10 112.61(17) 1_455 1_445
O2 La2 O10 125.38(14) . 1_445
C87 La2 O10 128.84(19) 1_455 1_445
C45 La2 O10 100.37(17) . 1_445
O18 La2 C22 22.8(2) 2_776 2_776
O9 La2 C22 101.4(2) 1_445 2_776
O12 La2 C22 131.6(2) 1_455 2_776
O1 La2 C22 87.5(2) . 2_776
O11 La2 C22 170.2(2) 1_455 2_776
O2 La2 C22 92.27(18) . 2_776
C87 La2 C22 159.4(2) 1_455 2_776
C45 La2 C22 91.4(2) . 2_776
O10 La2 C22 66.83(19) 1_445 2_776
O18 La2 C73 90.56(19) 2_776 1_445
O9 La2 C73 23.24(17) 1_445 1_445
O12 La2 C73 111.94(18) 1_455 1_445
O1 La2 C73 91.82(16) . 1_445
O11 La2 C73 98.18(18) 1_455 1_445
O2 La2 C73 146.74(16) . 1_445
C87 La2 C73 106.45(19) 1_455 1_445
C45 La2 C73 119.63(19) . 1_445
O10 La2 C73 25.58(14) 1_445 1_445
C22 La2 C73 84.72(19) 2_776 1_445
O18 La2 La1 84.15(14) 2_776 .
O9 La2 La1 85.01(15) 1_445 .
O12 La2 La1 166.16(13) 1_455 .
O1 La2 La1 38.58(11) . .
O11 La2 La1 111.01(12) 1_455 .
O2 La2 La1 86.72(11) . .
C87 La2 La1 138.44(19) 1_455 .
C45 La2 La1 62.79(14) . .
O10 La2 La1 38.68(9) 1_445 .
C22 La2 La1 61.98(17) 2_776 .
C73 La2 La1 62.64(12) 1_445 .
O14 La3 O8 100.93(19) . 2_775
O14 La3 O22 100.8(2) . 1_545
O8 La3 O22 91.13(19) 2_775 1_545
O14 La3 O24 96.02(18) . 1_445
O8 La3 O24 116.07(18) 2_775 1_445
O22 La3 O24 144.57(17) 1_545 1_445
O14 La3 O23 149.8(2) . 1_445
O8 La3 O23 101.82(19) 2_775 1_445
O22 La3 O23 98.32(19) 1_545 1_445
O24 La3 O23 56.00(16) 1_445 1_445
O14 La3 O21 90.62(19) . 1_545
O8 La3 O21 146.28(18) 2_775 1_545
O22 La3 O21 55.42(18) 1_545 1_545
O24 La3 O21 93.72(17) 1_445 1_545
O23 La3 O21 81.24(18) 1_445 1_545
O14 La3 C44 123.6(2) . 1_445
O8 La3 C44 112.9(2) 2_775 1_445
O22 La3 C44 121.3(2) 1_545 1_445
O24 La3 C44 28.86(18) 1_445 1_445
O23 La3 C44 27.25(18) 1_445 1_445
O21 La3 C44 85.2(2) 1_545 1_445
O14 La3 C37 97.2(2) . 1_545
O8 La3 C37 119.0(2) 2_775 1_545
O22 La3 C37 28.1(2) 1_545 1_545
O24 La3 C37 119.1(2) 1_445 1_545
O23 La3 C37 88.8(2) 1_445 1_545
O21 La3 C37 27.35(19) 1_545 1_545
C44 La3 C37 103.3(2) 1_445 1_545
O14 La3 O7 77.28(18) . 2_775
O8 La3 O7 49.96(17) 2_775 2_775
O22 La3 O7 138.49(17) 1_545 2_775
O24 La3 O7 75.60(15) 1_445 2_775
O23 La3 O7 103.01(16) 1_445 2_775
O21 La3 O7 162.71(17) 1_545 2_775
C44 La3 O7 91.20(17) 1_445 2_775
C37 La3 O7 165.03(19) 1_545 2_775
O14 La3 C80 86.5(2) . 2_775
O8 La3 C80 24.47(17) 2_775 2_775
O22 La3 C80 113.39(19) 1_545 2_775
O24 La3 C80 98.48(17) 1_445 2_775
O23 La3 C80 106.94(19) 1_445 2_775
O21 La3 C80 167.70(18) 1_545 2_775
C44 La3 C80 106.3(2) 1_445 2_775
C37 La3 C80 141.4(2) 1_545 2_775
O7 La3 C80 25.88(15) 2_775 2_775
O14 La3 C1 17.55(19) . .
O8 La3 C1 100.77(19) 2_775 .
O22 La3 C1 118.3(2) 1_545 .
O24 La3 C1 80.36(17) 1_445 .
O23 La3 C1 136.18(18) 1_445 .
O21 La3 C1 99.45(19) 1_545 .
C44 La3 C1 108.9(2) 1_445 .
C37 La3 C1 111.8(2) 1_545 .
O7 La3 C1 65.73(18) 2_775 .
C80 La3 C1 81.14(19) 2_775 .
O14 La3 La1 77.68(14) . .
O8 La3 La1 86.80(13) 2_775 .
O22 La3 La1 177.10(14) 1_545 .
O24 La3 La1 38.31(11) 1_445 .
O23 La3 La1 84.09(11) 1_445 .
O21 La3 La1 126.78(13) 1_545 .
C44 La3 La1 61.48(14) 1_445 .
C37 La3 La1 154.14(18) 1_545 .
O7 La3 La1 38.92(10) 2_775 .
C80 La3 La1 64.21(13) 2_775 .
C1 La3 La1 60.27(14) . .
C45 O1 La2 93.6(4) . .
C45 O1 La1 138.9(4) . .
La2 O1 La1 105.93(17) . .
C45 O2 La2 91.2(4) . .
C57 O3 C58 114.0(5) . .
C55 O4 C59 115.3(6) . .
C65 O5 C91 118.7(6) . .
C61 O6 C66 114.5(5) . .
C80 O7 Cd1 162.4(5) . 2_775
C80 O7 La1 162.4(5) . 2_775
Cd1 O7 La1 0.0 2_775 2_775
C80 O7 La3 77.6(4) . 2_775
Cd1 O7 La3 92.92(15) 2_775 2_775
La1 O7 La3 92.92(15) 2_775 2_775
C80 O8 Cd3 108.6(4) . 2_775
C80 O8 La3 108.6(4) . 2_775
Cd3 O8 La3 0.0 2_775 2_775
C73 O9 Cd2 111.0(4) . 1_665
C73 O9 La2 111.0(4) . 1_665
Cd2 O9 La2 0.0 1_665 1_665
C73 O10 Cd1 153.8(4) . 1_665
C73 O10 La1 153.8(4) . 1_665
Cd1 O10 La1 0.0 1_665 1_665
C73 O10 La2 78.6(4) . 1_665
Cd1 O10 La2 92.94(14) 1_665 1_665
La1 O10 La2 92.94(14) 1_665 1_665
C87 O11 Cd2 88.1(4) . 1_655
C87 O11 La2 88.1(4) . 1_655
Cd2 O11 La2 0.0 1_655 1_655
C87 O12 Cd2 91.1(4) . 1_655
C87 O12 La2 91.1(4) . 1_655
Cd2 O12 La2 0.0 1_655 1_655
C1 O13 La1 142.7(4) . .
C1 O14 La3 130.3(5) . .
C9 O15 C14 114.1(6) . .
C15 O16 C11 122.6(8) . .
C22 O17 Cd1 152.9(5) . 2_776
C22 O17 La1 152.9(5) . 2_776
Cd1 O17 La1 0.0 2_776 2_776
C22 O18 Cd2 113.3(5) . 2_776
C22 O18 La2 113.3(5) . 2_776
Cd2 O18 La2 0.0 2_776 2_776
C24 O19 C30 116.8(6) . .
C28 O20 C29 121.2(8) . .
C37 O21 Cd3 87.1(4) . 1_565
C37 O21 La3 87.1(4) . 1_565
Cd3 O21 La3 0.0 1_565 1_565
C37 O22 Cd3 96.4(4) . 1_565
C37 O22 La3 96.4(4) . 1_565
Cd3 O22 La3 0.0 1_565 1_565
C44 O23 Cd3 91.2(4) . 1_665
C44 O23 La3 91.2(4) . 1_665
Cd3 O23 La3 0.0 1_665 1_665
C44 O24 Cd3 89.7(4) . 1_665
C44 O24 La3 89.7(4) . 1_665
Cd3 O24 La3 0.0 1_665 1_665
C44 O24 La1 132.6(4) . 1_665
Cd3 O24 La1 105.58(16) 1_665 1_665
La3 O24 La1 105.58(16) 1_665 1_665
C44 O24 Cd1 132.6(4) . 1_665
Cd3 O24 Cd1 105.58(16) 1_665 1_665
La3 O24 Cd1 105.58(16) 1_665 1_665
La1 O24 Cd1 0.00(2) 1_665 1_665
C88 O25 La1 137.4(5) . .
C88 N1 C90 120.4(9) . .
C88 N1 C89 125.3(9) . .
C90 N1 C89 114.3(9) . .
O14 C1 O13 126.7(7) . .
O14 C1 C2 116.3(7) . .
O13 C1 C2 117.0(6) . .
O14 C1 La3 32.2(3) . .
O13 C1 La3 94.8(4) . .
C2 C1 La3 148.0(5) . .
C3 C2 C7 118.5(7) . .
C3 C2 C1 122.1(6) . .
C7 C2 C1 119.2(6) . .
C2 C3 C4 121.5(7) . .
C3 C4 C5 119.3(7) . .
C4 C5 C6 117.5(7) . .
C4 C5 C8 122.2(7) . .
C6 C5 C8 120.2(7) . .
C7 C6 C5 122.0(7) . .
C6 C7 C2 121.0(7) . .
C13 C8 C9 115.6(7) . .
C13 C8 C5 119.7(6) . .
C9 C8 C5 124.7(7) . .
C10 C9 O15 118.9(6) . .
C10 C9 C8 123.4(7) . .
O15 C9 C8 117.6(6) . .
C9 C10 C11 119.3(6) . .
C9 C10 C23 120.2(6) . .
C11 C10 C23 120.4(7) . .
O16 C11 C12 121.3(6) . .
O16 C11 C10 119.3(6) . .
C12 C11 C10 119.3(7) . .
C13 C12 C11 120.0(7) . .
C13 C12 C16 117.6(6) . .
C11 C12 C16 122.4(7) . .
C12 C13 C8 122.4(7) . .
C21 C16 C17 116.3(8) . .
C21 C16 C12 121.6(8) . .
C17 C16 C12 121.9(7) . .
C16 C17 C18 122.5(9) . .
C19 C18 C17 119.3(8) . .
C18 C19 C20 120.5(7) . .
C18 C19 C22 119.6(7) . .
C20 C19 C22 119.6(7) . .
C19 C20 C21 115.5(8) . .
C16 C21 C20 124.3(9) . .
O18 C22 O17 127.3(6) . .
O18 C22 C19 116.7(7) . .
O17 C22 C19 116.0(6) . .
O18 C22 La2 43.9(3) . 2_776
O17 C22 La2 83.4(4) . 2_776
C19 C22 La2 160.4(5) . 2_776
C28 C23 C24 119.0(6) . .
C28 C23 C10 121.7(6) . .
C24 C23 C10 119.1(6) . .
O19 C24 C25 120.4(6) . .
O19 C24 C23 117.8(6) . .
C25 C24 C23 121.7(6) . .
C26 C25 C24 116.0(6) . .
C26 C25 C38 117.8(6) . .
C24 C25 C38 125.7(6) . .
C27 C26 C25 124.6(6) . .
C26 C27 C28 116.8(6) . .
C26 C27 C31 117.8(6) . .
C28 C27 C31 124.9(6) . .
O20 C28 C23 119.8(6) . .
O20 C28 C27 118.4(6) . .
C23 C28 C27 121.8(6) . .
C36 C31 C32 118.0(6) . .
C36 C31 C27 124.3(6) . .
C32 C31 C27 117.7(6) . .
C33 C32 C31 120.5(7) . .
C32 C33 C34 120.7(7) . .
C33 C34 C35 119.3(6) . .
C33 C34 C37 119.5(6) . .
C35 C34 C37 121.2(7) . .
C36 C35 C34 120.1(7) . .
C31 C36 C35 121.5(7) . .
O21 C37 O22 121.0(7) . .
O21 C37 C34 122.4(7) . .
O22 C37 C34 116.6(7) . .
O21 C37 Cd3 65.5(4) . 1_565
O22 C37 Cd3 55.5(4) . 1_565
C34 C37 Cd3 170.8(6) . 1_565
O21 C37 La3 65.5(4) . 1_565
O22 C37 La3 55.5(4) . 1_565
C34 C37 La3 170.8(6) . 1_565
Cd3 C37 La3 0.0 1_565 1_565
C43 C38 C39 118.0(6) . .
C43 C38 C25 118.9(7) . .
C39 C38 C25 122.9(6) . .
C40 C39 C38 121.7(6) . .
C39 C40 C41 121.6(7) . .
C42 C41 C40 116.2(6) . .
C42 C41 C44 123.3(6) . .
C40 C41 C44 120.5(7) . .
C41 C42 C43 122.2(7) . .
C38 C43 C42 120.3(7) . .
O23 C44 O24 122.6(7) . .
O23 C44 C41 123.7(6) . .
O24 C44 C41 113.7(7) . .
O23 C44 Cd3 61.6(4) . 1_665
O24 C44 Cd3 61.4(4) . 1_665
C41 C44 Cd3 171.0(6) . 1_665
O23 C44 La3 61.6(4) . 1_665
O24 C44 La3 61.4(4) . 1_665
C41 C44 La3 171.0(6) . 1_665
Cd3 C44 La3 0.0 1_665 1_665
O2 C45 O1 119.9(6) . .
O2 C45 C46 123.3(6) . .
O1 C45 C46 116.8(6) . .
O2 C45 La2 61.6(4) . .
O1 C45 La2 58.5(3) . .
C46 C45 La2 173.4(5) . .
C47 C46 C51 119.9(6) . .
C47 C46 C45 120.2(5) . .
C51 C46 C45 119.5(6) . .
C46 C47 C48 119.7(6) . .
C49 C48 C47 120.8(7) . .
C48 C49 C50 118.8(7) . .
C48 C49 C52 119.7(7) . .
C50 C49 C52 121.4(6) . .
C51 C50 C49 122.1(6) . .
C50 C51 C46 118.5(7) . .
C53 C52 C57 117.9(6) . .
C53 C52 C49 117.8(6) . .
C57 C52 C49 124.2(6) . .
C52 C53 C54 122.1(6) . .
C55 C54 C53 117.8(6) . .
C55 C54 C81 124.9(6) . .
C53 C54 C81 117.0(5) . .
C54 C55 C56 121.9(6) . .
C54 C55 O4 120.3(6) . .
C56 C55 O4 117.7(6) . .
C57 C56 C55 119.4(6) . .
C57 C56 C60 119.2(6) . .
C55 C56 C60 121.3(6) . .
C56 C57 O3 119.0(5) . .
C56 C57 C52 120.7(6) . .
O3 C57 C52 120.1(6) . .
C61 C60 C65 119.6(6) . .
C61 C60 C56 118.4(6) . .
C65 C60 C56 122.0(6) . .
C60 C61 C62 122.9(6) . .
C60 C61 O6 118.4(5) . .
C62 C61 O6 118.7(6) . .
C63 C62 C61 116.9(6) . .
C63 C62 C67 117.7(6) . .
C61 C62 C67 124.9(6) . .
C62 C63 C64 123.2(6) . .
C63 C64 C65 118.1(6) . .
C63 C64 C74 118.0(5) . .
C65 C64 C74 123.9(6) . .
O5 C65 C60 123.1(6) . .
O5 C65 C64 117.6(6) . .
C60 C65 C64 119.3(6) . .
C72 C67 C68 118.7(6) . .
C72 C67 C62 119.1(6) . .
C68 C67 C62 122.0(6) . .
C67 C68 C69 120.9(6) . .
C70 C69 C68 118.8(6) . .
C71 C70 C69 119.3(6) . .
C71 C70 C73 119.5(6) . .
C69 C70 C73 121.0(6) . .
C72 C71 C70 121.9(6) . .
C71 C72 C67 120.0(6) . .
O9 C73 O10 121.6(6) . .
O9 C73 C70 120.5(6) . .
O10 C73 C70 117.9(6) . .
O9 C73 La2 45.7(3) . 1_665
O10 C73 La2 75.8(3) . 1_665
C70 C73 La2 166.2(4) . 1_665
C75 C74 C79 119.2(6) . .
C75 C74 C64 120.7(6) . .
C79 C74 C64 119.6(6) . .
C74 C75 C76 121.9(6) . .
C75 C76 C77 119.4(6) . .
C76 C77 C78 118.3(6) . .
C76 C77 C80 120.3(5) . .
C78 C77 C80 121.3(6) . .
C79 C78 C77 121.0(7) . .
C78 C79 C74 120.1(6) . .
O8 C80 O7 122.1(6) . .
O8 C80 C77 120.5(6) . .
O7 C80 C77 117.4(6) . .
O8 C80 La3 46.9(3) . 2_775
O7 C80 La3 76.6(4) . 2_775
C77 C80 La3 163.2(4) . 2_775
C82 C81 C86 118.6(6) . .
C82 C81 C54 122.2(6) . .
C86 C81 C54 119.1(6) . .
C81 C82 C83 120.7(7) . .
C84 C83 C82 120.8(7) . .
C83 C84 C85 119.0(6) . .
C83 C84 C87 120.9(7) . .
C85 C84 C87 120.1(6) . .
C86 C85 C84 119.1(6) . .
C85 C86 C81 121.8(7) . .
O11 C87 O12 124.7(7) . .
O11 C87 C84 118.5(7) . .
O12 C87 C84 116.8(7) . .
O11 C87 Cd2 64.2(4) . 1_655
O12 C87 Cd2 60.6(4) . 1_655
C84 C87 Cd2 175.8(5) . 1_655
O11 C87 La2 64.2(4) . 1_655
O12 C87 La2 60.6(4) . 1_655
C84 C87 La2 175.8(5) . 1_655
Cd2 C87 La2 0.0 1_655 1_655
O25 C88 N1 127.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O7 2.432(5) 2_775
La1 O10 2.435(5) 1_445
La1 O17 2.456(5) 2_776
La1 O13 2.465(4) .
La1 O24 2.488(4) 1_445
La1 O1 2.523(5) .
La1 O25 2.544(5) .
La1 O26 2.561(5) .
La1 La3 3.8663(8) .
La1 La2 3.8907(8) .
La2 O18 2.218(5) 2_776
La2 O9 2.258(5) 1_445
La2 O12 2.314(5) 1_455
La2 O1 2.349(4) .
La2 O11 2.394(5) 1_455
La2 O2 2.419(5) .
La2 C87 2.657(7) 1_455
La2 C45 2.748(7) .
La2 O10 2.912(5) 1_445
La2 C22 2.936(6) 2_776
La2 C73 2.944(6) 1_445
La3 O14 2.187(5) .
La3 O8 2.232(5) 2_775
La3 O22 2.245(5) 1_545
La3 O24 2.366(5) 1_445
La3 O23 2.370(5) 1_445
La3 O21 2.466(5) 1_545
La3 C44 2.695(8) 1_445
La3 C37 2.706(8) 1_545
La3 O7 2.884(4) 2_775
La3 C80 2.896(7) 2_775
La3 C1 3.134(7) .
O1 C45 1.286(8) .
O2 C45 1.255(8) .
O3 C57 1.385(8) .
O3 C58 1.400(9) .
O4 C55 1.398(8) .
O4 C59 1.406(10) .
O5 C65 1.375(8) .
O5 C91 1.450(10) .
O6 C61 1.417(7) .
O6 C66 1.434(9) .
O7 C80 1.294(8) .
O7 Cd1 2.432(5) 2_775
O7 La1 2.432(5) 2_775
O7 La3 2.884(4) 2_775
O8 C80 1.266(8) .
O8 Cd3 2.232(5) 2_775
O8 La3 2.232(5) 2_775
O9 C73 1.245(8) .
O9 Cd2 2.258(5) 1_665
O9 La2 2.258(5) 1_665
O10 C73 1.297(7) .
O10 Cd1 2.435(5) 1_665
O10 La1 2.435(5) 1_665
O10 La2 2.912(5) 1_665
O11 C87 1.234(8) .
O11 Cd2 2.394(5) 1_655
O11 La2 2.394(5) 1_655
O12 C87 1.260(9) .
O12 Cd2 2.314(5) 1_655
O12 La2 2.314(5) 1_655
O13 C1 1.284(8) .
O14 C1 1.239(8) .
O15 C9 1.413(8) .
O15 C14 1.425(10) .
O16 C15 1.328(14) .
O16 C11 1.342(9) .
O17 C22 1.245(9) .
O17 Cd1 2.456(5) 2_776
O17 La1 2.456(5) 2_776
O18 C22 1.237(8) .
O18 Cd2 2.218(5) 2_776
O18 La2 2.218(5) 2_776
O19 C24 1.377(8) .
O19 C30 1.424(10) .
O20 C28 1.360(8) .
O20 C29 1.373(14) .
O21 C37 1.245(9) .
O21 Cd3 2.466(5) 1_565
O21 La3 2.466(5) 1_565
O22 C37 1.282(9) .
O22 Cd3 2.245(5) 1_565
O22 La3 2.245(5) 1_565
O23 C44 1.234(8) .
O23 Cd3 2.370(5) 1_665
O23 La3 2.370(5) 1_665
O24 C44 1.301(8) .
O24 Cd3 2.366(5) 1_665
O24 La3 2.366(5) 1_665
O24 La1 2.488(4) 1_665
O24 Cd1 2.488(4) 1_665
O25 C88 1.224(9) .
N1 C88 1.300(10) .
N1 C90 1.428(14) .
N1 C89 1.463(12) .
C1 C2 1.502(10) .
C2 C3 1.372(10) .
C2 C7 1.406(10) .
C3 C4 1.405(10) .
C4 C5 1.406(10) .
C5 C6 1.418(10) .
C5 C8 1.468(10) .
C6 C7 1.334(10) .
C8 C13 1.398(10) .
C8 C9 1.421(9) .
C9 C10 1.353(10) .
C10 C11 1.409(9) .
C10 C23 1.483(9) .
C11 C12 1.392(9) .
C12 C13 1.380(10) .
C12 C16 1.524(9) .
C16 C21 1.292(12) .
C16 C17 1.320(12) .
C17 C18 1.389(12) .
C18 C19 1.326(10) .
C19 C20 1.346(11) .
C19 C22 1.541(9) .
C20 C21 1.435(12) .
C22 La2 2.936(6) 2_776
C23 C28 1.389(9) .
C23 C24 1.409(9) .
C24 C25 1.404(8) .
C25 C26 1.399(9) .
C25 C38 1.458(9) .
C26 C27 1.397(9) .
C27 C28 1.398(9) .
C27 C31 1.482(9) .
C31 C36 1.380(10) .
C31 C32 1.419(9) .
C32 C33 1.371(9) .
C33 C34 1.390(9) .
C34 C35 1.391(10) .
C34 C37 1.494(10) .
C35 C36 1.382(10) .
C37 Cd3 2.706(8) 1_565
C37 La3 2.706(8) 1_565
C38 C43 1.392(9) .
C38 C39 1.403(10) .
C39 C40 1.350(9) .
C40 C41 1.436(10) .
C41 C42 1.388(10) .
C41 C44 1.465(10) .
C42 C43 1.399(10) .
C44 Cd3 2.695(8) 1_665
C44 La3 2.695(8) 1_665
C45 C46 1.481(9) .
C46 C47 1.378(9) .
C46 C51 1.411(9) .
C47 C48 1.392(10) .
C48 C49 1.374(10) .
C49 C50 1.378(10) .
C49 C52 1.492(9) .
C50 C51 1.372(9) .
C52 C53 1.373(9) .
C52 C57 1.400(8) .
C53 C54 1.417(9) .
C54 C55 1.354(8) .
C54 C81 1.518(9) .
C55 C56 1.388(9) .
C56 C57 1.383(9) .
C56 C60 1.502(8) .
C60 C61 1.373(9) .
C60 C65 1.397(9) .
C61 C62 1.399(8) .
C62 C63 1.374(9) .
C62 C67 1.465(9) .
C63 C64 1.398(9) .
C64 C65 1.423(8) .
C64 C74 1.489(9) .
C67 C72 1.393(9) .
C67 C68 1.395(9) .
C68 C69 1.423(9) .
C69 C70 1.394(9) .
C70 C71 1.384(9) .
C70 C73 1.444(9) .
C71 C72 1.383(9) .
C73 La2 2.944(6) 1_665
C74 C75 1.371(9) .
C74 C79 1.416(10) .
C75 C76 1.387(9) .
C76 C77 1.415(9) .
C77 C78 1.419(9) .
C77 C80 1.453(9) .
C78 C79 1.368(10) .
C80 La3 2.896(7) 2_775
C81 C82 1.366(9) .
C81 C86 1.394(10) .
C82 C83 1.405(10) .
C83 C84 1.368(10) .
C84 C85 1.419(10) .
C84 C87 1.519(10) .
C85 C86 1.377(9) .
C87 Cd2 2.657(7) 1_655
C87 La2 2.657(7) 1_655
