#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/26/4332616.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332616
loop_
_publ_author_name
'Omata, Kenji'
'Hoshi, Nagayasu'
'Kabuto, Kuninobu'
'Kabuto, Chizuko'
'Sasaki, Yoichi'
_publ_section_title
;
 Largest Discrete Supramolecular Architecture Based on a Lanthanide Ion:
 [Lanthanum(III)18{N,N‘-bis(2-pyridylmethyl)-N,N‘-1,2-ethanediylbis(d-alaninate)}18(H2O)36]18+
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5263
_journal_page_last               5265
_journal_paper_doi               10.1021/ic0605625
_journal_volume                  45
_journal_year                    2006
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C360 H642 Cl18 La18 N72 O177 '
_chemical_formula_sum            'C360 H642 Cl18 La18 N72 O177'
_chemical_formula_weight         11949.86
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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            3
_cell_length_a                   43.6681(13)
_cell_length_b                   43.6681(13)
_cell_length_c                   28.6224(7)
_cell_measurement_reflns_used    44709
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     47268(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            196806
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         4.14
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             18162.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.061
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1888
_refine_ls_number_reflns         43337
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0888P)²+148.1017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                42248
_reflns_number_total             43337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0605625sup1.cif
_cod_data_source_block           la18complex
_cod_original_sg_symbol_H-M      'R 3:H'
_cod_original_formula_sum        'C360 H642 Cl18 La18 N72 O177 '
_cod_database_code               4332616
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 2/3+X,1/3+Y,1/3+Z
5 2/3-Y,1/3+X-Y,1/3+Z
6 2/3-X+Y,1/3-X,1/3+Z
7 1/3+X,2/3+Y,2/3+Z
8 1/3-Y,2/3+X-Y,2/3+Z
9 1/3-X+Y,2/3-X,2/3+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 0.622904(9) 0.178807(9) 0.330133(12) 0.02277(8) Uani 1 1 d .
La2 La 0.778292(9) 0.289274(9) 0.030632(12) 0.02080(8) Uani 1 1 d .
La3 La 0.637362(9) 0.104284(9) 0.192532(12) 0.02093(8) Uani 1 1 d .
La4 La 0.512117(9) 0.102682(9) 0.064854(13) 0.02167(8) Uani 1 1 d .
La5 La 0.670590(9) 0.163415(9) -0.020894(12) 0.02159(8) Uani 1 1 d .
La6 La 0.604011(11) 0.235074(10) 0.486021(13) 0.02857(9) Uani 1 1 d .
Cl1 Cl 0.63168(5) 0.20943(5) 0.12084(7) 0.0414(4) Uani 1 1 d .
Cl2 Cl 0.51681(14) 0.01149(13) 0.45306(19) 0.1257(15) Uani 1 1 d .
Cl3 Cl 0.90133(15) 0.22962(14) -0.0368(2) 0.1311(16) Uani 1 1 d .
Cl4 Cl 0.8518(2) 0.25326(17) -0.1719(3) 0.178(3) Uani 1 1 d .
Cl5 Cl 0.6667 0.3333 0.36056(12) 0.0478(8) Uani 1 3 d S
Cl6 Cl 0.5749(2) 0.00522(19) 0.3874(3) 0.187(3) Uani 1 1 d .
O1 O 0.58462(13) 0.08003(12) 0.24463(18) 0.0318(11) Uani 1 1 d .
O2 O 0.62017(11) 0.12767(12) 0.28584(17) 0.0268(9) Uani 1 1 d .
O3 O 0.64441(16) 0.20998(15) 0.48287(17) 0.0404(12) Uani 1 1 d .
O4 O 0.61624(12) 0.18950(13) 0.41642(16) 0.0281(10) Uani 1 1 d .
O5 O 0.61316(15) 0.23142(13) 0.3245(2) 0.0386(12) Uani 1 1 d .
O6 O 0.65345(15) 0.20891(14) 0.25346(17) 0.0399(12) Uani 1 1 d .
O7 O 0.67524(13) 0.23845(13) 0.36490(19) 0.0378(12) Uani 1 1 d .
O8 O 0.58026(13) 0.15850(13) 0.25592(16) 0.0314(10) Uani 1 1 d .
O21 O 0.87690(13) 0.38872(12) -0.01688(18) 0.0341(11) Uani 1 1 d .
O22 O 0.84167(11) 0.34012(12) 0.02294(16) 0.0256(9) Uani 1 1 d .
O23 O 0.72808(13) 0.17199(12) 0.0091(2) 0.0341(11) Uani 1 1 d .
O24 O 0.74484(12) 0.22797(12) -0.00479(16) 0.0256(9) Uani 1 1 d .
O25 O 0.71415(13) 0.27370(14) 0.04586(19) 0.0362(11) Uani 1 1 d .
O26 O 0.78167(14) 0.32674(13) 0.10107(18) 0.0331(11) Uani 1 1 d .
O27 O 0.74451(12) 0.23801(12) 0.09145(16) 0.0283(10) Uani 1 1 d .
O28 O 0.78411(13) 0.35058(12) 0.00899(19) 0.0322(11) Uani 1 1 d .
O41 O 0.65435(12) 0.11087(12) 0.03593(16) 0.0277(10) Uani 1 1 d .
O42 O 0.65563(12) 0.12434(11) 0.11054(15) 0.0256(9) Uani 1 1 d .
O43 O 0.72350(13) 0.21959(13) 0.18227(18) 0.0341(11) Uani 1 1 d .
O44 O 0.67701(12) 0.16936(12) 0.20402(17) 0.0287(10) Uani 1 1 d .
O45 O 0.60582(12) 0.14036(12) 0.17622(16) 0.0282(10) Uani 1 1 d .
O61 O 0.58181(12) 0.06825(11) 0.13786(16) 0.0269(10) Uani 1 1 d .
O62 O 0.55248(12) 0.09579(11) 0.12012(16) 0.0272(10) Uani 1 1 d .
O63 O 0.53411(13) 0.16703(12) 0.19781(17) 0.0299(10) Uani 1 1 d .
O64 O 0.52260(12) 0.14852(12) 0.12487(15) 0.0251(9) Uani 1 1 d .
O65 O 0.57189(12) 0.16141(11) 0.05371(16) 0.0260(9) Uani 1 1 d .
O81 O 0.55478(12) 0.09098(12) 0.01578(17) 0.0278(10) Uani 1 1 d .
O82 O 0.60753(12) 0.13842(12) 0.00240(16) 0.0263(9) Uani 1 1 d .
O83 O 0.63584(12) 0.24582(12) -0.01570(19) 0.0325(11) Uani 1 1 d .
O84 O 0.66692(12) 0.21812(12) -0.01152(16) 0.0264(9) Uani 1 1 d .
O85 O 0.67599(12) 0.18466(11) 0.06549(16) 0.0256(9) Uani 1 1 d .
O101 O 0.61826(14) 0.34054(14) 0.53300(17) 0.0334(11) Uani 1 1 d .
O102 O 0.60532(13) 0.29267(13) 0.49066(16) 0.0298(10) Uani 1 1 d .
O103 O 0.55494(15) 0.25750(14) 0.35955(18) 0.0371(12) Uani 1 1 d .
O104 O 0.58376(13) 0.23981(13) 0.40633(16) 0.0307(10) Uani 1 1 d .
O105 O 0.65539(13) 0.27467(14) 0.42894(16) 0.0327(11) Uani 1 1 d .
O801 O 0.6515(7) 0.2559(7) -0.2239(9) 0.125(8) Uiso 0.50 1 d P
O802 O 0.9167(6) 0.2886(6) -0.1038(7) 0.099(6) Uiso 0.50 1 d P
O803 O 0.2898(6) 0.0188(6) -0.0083(8) 0.111(7) Uiso 0.50 1 d P
O804 O 0.6544(5) 0.2752(5) 0.2389(7) 0.086(5) Uiso 0.50 1 d P
O805 O 0.6807(8) 0.1325(8) 0.5926(11) 0.146(10) Uiso 0.50 1 d P
O806 O 0.7282(6) 0.2071(6) 0.5941(7) 0.099(6) Uiso 0.50 1 d P
O807 O 0.6195(6) 0.2701(5) 0.0780(7) 0.096(6) Uiso 0.50 1 d P
O808 O 0.6561(5) 0.2931(5) 0.0575(6) 0.078(4) Uiso 0.50 1 d P
O809 O 0.8516(6) 0.2624(6) 0.3027(8) 0.109(6) Uiso 0.50 1 d P
O810 O 0.6635(7) 0.2877(7) 0.2769(9) 0.124(8) Uiso 0.50 1 d P
O811 O 0.4127(8) 0.0561(8) -0.1038(11) 0.147(10) Uiso 0.50 1 d P
O812 O 0.6376(5) 0.0183(5) 0.5737(7) 0.089(5) Uiso 0.50 1 d P
O813 O 0.4131(7) 0.0290(7) 0.4682(10) 0.132(8) Uiso 0.50 1 d P
O814 O 0.4125(4) 0.0483(4) 0.4385(6) 0.069(4) Uiso 0.50 1 d P
O815 O 0.5790(4) 0.2399(4) 0.1956(6) 0.072(4) Uiso 0.50 1 d P
O816 O 0.6023(5) 0.2305(5) 0.2090(7) 0.097(6) Uiso 0.50 1 d P
O901 O 0.73845(19) 0.0261(2) 0.1239(2) 0.0594(18) Uani 1 1 d .
O902 O 0.4563(2) 0.01712(19) 0.4037(3) 0.081(2) Uani 1 1 d .
O903 O 0.4744(2) -0.0281(2) 0.2322(3) 0.086(3) Uani 1 1 d .
O904 O 0.6781(4) -0.0372(3) 0.1367(5) 0.169(7) Uani 1 1 d .
O905 O 0.6170(5) 0.1144(4) 0.5674(6) 0.160(6) Uani 1 1 d .
O906 O 0.7412(4) 0.2945(3) -0.2677(3) 0.141(5) Uani 1 1 d .
O907 O 0.5841(4) 0.0504(3) 0.5134(4) 0.136(5) Uani 1 1 d .
O908 O 0.7096(4) 0.2737(4) 0.1576(11) 0.252(14) Uani 1 1 d .
O909 O 0.5839(6) 0.2757(4) 0.2704(5) 0.185(8) Uani 1 1 d .
O910 O 0.6687(5) 0.1232(6) -0.2144(6) 0.201(8) Uani 1 1 d .
O911 O 0.8670(6) 0.1928(6) 0.2137(9) 0.242(11) Uani 1 1 d .
N1 N 0.57477(15) 0.10996(14) 0.35767(19) 0.0260(11) Uani 1 1 d .
N2 N 0.64717(17) 0.15067(17) 0.3985(2) 0.0347(13) Uani 1 1 d .
N3 N 0.55081(16) 0.15874(15) 0.3439(2) 0.0315(12) Uani 1 1 d .
N4 N 0.69320(15) 0.19064(16) 0.3242(2) 0.0324(13) Uani 1 1 d .
N21 N 0.81351(15) 0.30134(14) -0.0545(2) 0.0281(12) Uani 1 1 d .
N22 N 0.81296(14) 0.25095(15) 0.0169(2) 0.0269(12) Uani 1 1 d .
N23 N 0.74414(15) 0.29343(14) -0.0524(2) 0.0273(12) Uani 1 1 d .
N24 N 0.81791(14) 0.28267(15) 0.1056(2) 0.0292(12) Uani 1 1 d .
N41 N 0.66408(14) 0.07043(13) 0.1376(2) 0.0255(11) Uani 1 1 d .
N42 N 0.71101(14) 0.13306(14) 0.1969(2) 0.0268(12) Uani 1 1 d .
N43 N 0.60446(14) 0.03053(14) 0.1983(2) 0.0256(11) Uani 1 1 d .
N44 N 0.66547(14) 0.08889(14) 0.26792(19) 0.0255(11) Uani 1 1 d .
N61 N 0.49386(15) 0.03596(14) 0.0980(2) 0.0281(12) Uani 1 1 d .
N62 N 0.47303(15) 0.08285(15) 0.1481(2) 0.0284(12) Uani 1 1 d .
N63 N 0.47977(15) 0.04419(15) 0.0023(2) 0.0299(12) Uani 1 1 d .
N64 N 0.44222(15) 0.07979(15) 0.0595(2) 0.0303(12) Uani 1 1 d .
N81 N 0.61726(15) 0.10928(15) -0.07385(19) 0.0269(12) Uani 1 1 d .
N82 N 0.64398(15) 0.18550(15) -0.0933(2) 0.0298(12) Uani 1 1 d .
N83 N 0.68203(15) 0.10946(14) -0.05443(19) 0.0272(12) Uani 1 1 d .
N84 N 0.70937(15) 0.18810(15) -0.0998(2) 0.0280(12) Uani 1 1 d .
N101 N 0.57110(19) 0.24873(19) 0.5609(2) 0.0423(16) Uani 1 1 d .
N102 N 0.53328(17) 0.21599(17) 0.4708(2) 0.0372(14) Uani 1 1 d .
N103 N 0.6091(2) 0.21128(18) 0.5762(2) 0.0430(16) Uani 1 1 d .
N104 N 0.55509(18) 0.16597(16) 0.4936(2) 0.0372(14) Uani 1 1 d .
C1 C 0.5924(2) 0.09351(18) 0.3847(3) 0.0327(15) Uani 1 1 d .
C2 C 0.6178(2) 0.11821(19) 0.4202(2) 0.0320(15) Uani 1 1 d .
C3 C 0.56016(18) 0.09001(17) 0.3129(2) 0.0290(14) Uani 1 1 d .
C4 C 0.59079(18) 0.09977(17) 0.2792(2) 0.0271(14) Uani 1 1 d .
C5 C 0.6648(2) 0.1796(2) 0.4342(3) 0.0381(17) Uani 1 1 d .
C6 C 0.6394(2) 0.19376(19) 0.4450(3) 0.0337(15) Uani 1 1 d .
C7 C 0.54651(19) 0.10940(19) 0.3869(2) 0.0314(15) Uani 1 1 d .
C8 C 0.5287(2) 0.12750(18) 0.3635(2) 0.0312(15) Uani 1 1 d .
C9 C 0.4922(2) 0.1125(2) 0.3636(3) 0.0389(17) Uani 1 1 d .
C10 C 0.4773(2) 0.1309(3) 0.3445(3) 0.049(2) Uani 1 1 d .
C11 C 0.4992(2) 0.1634(2) 0.3241(3) 0.0403(18) Uani 1 1 d .
C12 C 0.5350(2) 0.17607(19) 0.3242(2) 0.0319(15) Uani 1 1 d .
C13 C 0.6728(2) 0.1407(2) 0.3782(3) 0.0400(18) Uani 1 1 d .
C14 C 0.7019(2) 0.1712(2) 0.3528(3) 0.0410(18) Uani 1 1 d .
C15 C 0.7374(2) 0.1794(3) 0.3586(3) 0.051(2) Uani 1 1 d .
C16 C 0.7636(2) 0.2072(3) 0.3317(4) 0.064(3) Uani 1 1 d .
C17 C 0.7549(2) 0.2261(2) 0.3027(3) 0.052(2) Uani 1 1 d .
C18 C 0.7196(2) 0.2173(2) 0.3002(3) 0.0442(19) Uani 1 1 d .
C19 C 0.5366(2) 0.04933(19) 0.3182(3) 0.0401(18) Uani 1 1 d .
C20 C 0.6767(3) 0.1690(3) 0.4794(4) 0.066(3) Uani 1 1 d .
C21 C 0.83937(18) 0.28870(19) -0.0542(2) 0.0305(15) Uani 1 1 d .
C22 C 0.82370(18) 0.25218(19) -0.0330(3) 0.0306(15) Uani 1 1 d .
C23 C 0.83207(19) 0.34005(18) -0.0604(2) 0.0325(15) Uani 1 1 d .
C24 C 0.85206(18) 0.35759(19) -0.0153(2) 0.0301(14) Uani 1 1 d .
C25 C 0.78697(18) 0.21357(17) 0.0302(3) 0.0291(14) Uani 1 1 d .
C26 C 0.75123(16) 0.20424(17) 0.0094(2) 0.0246(13) Uani 1 1 d .
C27 C 0.7879(2) 0.2837(2) -0.0938(3) 0.0399(18) Uani 1 1 d .
C28 C 0.75892(19) 0.29384(18) -0.0936(3) 0.0336(15) Uani 1 1 d .
C29 C 0.7480(2) 0.3001(2) -0.1359(3) 0.0421(19) Uani 1 1 d .
C30 C 0.7194(3) 0.3072(2) -0.1352(3) 0.052(2) Uani 1 1 d .
C31 C 0.7045(2) 0.3070(2) -0.0929(4) 0.046(2) Uani 1 1 d .
C32 C 0.71778(19) 0.30045(17) -0.0526(3) 0.0307(15) Uani 1 1 d .
C33 C 0.84574(18) 0.26539(18) 0.0460(3) 0.0306(15) Uani 1 1 d .
C34 C 0.83810(18) 0.26867(17) 0.0965(3) 0.0318(15) Uani 1 1 d .
C35 C 0.8534(2) 0.25834(19) 0.1313(3) 0.0406(18) Uani 1 1 d .
C36 C 0.8487(2) 0.2640(2) 0.1785(3) 0.0409(19) Uani 1 1 d .
C37 C 0.8279(2) 0.2791(2) 0.1881(3) 0.045(2) Uani 1 1 d .
C38 C 0.81287(18) 0.28773(19) 0.1518(3) 0.0327(15) Uani 1 1 d .
C39 C 0.8565(2) 0.3547(2) -0.1041(3) 0.052(2) Uani 1 1 d .
C40 C 0.79737(19) 0.18626(18) 0.0179(3) 0.0391(18) Uani 1 1 d .
C41 C 0.70306(18) 0.09178(19) 0.1312(3) 0.0318(15) Uani 1 1 d .
C42 C 0.72212(18) 0.10856(19) 0.1756(3) 0.0354(17) Uani 1 1 d .
C43 C 0.64526(19) 0.06626(17) 0.0922(2) 0.0279(14) Uani 1 1 d .
C44 C 0.65222(15) 0.10302(16) 0.0773(2) 0.0213(12) Uani 1 1 d .
C45 C 0.72617(17) 0.16739(17) 0.1709(2) 0.0282(14) Uani 1 1 d .
C46 C 0.70767(18) 0.18702(17) 0.1872(2) 0.0273(14) Uani 1 1 d .
C47 C 0.65605(19) 0.03584(18) 0.1569(2) 0.0291(14) Uani 1 1 d .
C48 C 0.61717(18) 0.01361(17) 0.1715(2) 0.0271(14) Uani 1 1 d .
C49 C 0.59860(19) -0.02144(18) 0.1605(2) 0.0296(14) Uani 1 1 d .
C50 C 0.5643(2) -0.04128(19) 0.1775(3) 0.0369(17) Uani 1 1 d .
C51 C 0.55076(18) -0.02554(17) 0.2048(2) 0.0287(14) Uani 1 1 d .
C52 C 0.57180(17) 0.01078(18) 0.2134(2) 0.0269(13) Uani 1 1 d .
C53 C 0.72168(19) 0.13895(19) 0.2467(3) 0.0343(16) Uani 1 1 d .
C54 C 0.69979(19) 0.10748(19) 0.2763(3) 0.0324(15) Uani 1 1 d .
C55 C 0.7147(2) 0.0996(2) 0.3143(3) 0.0442(19) Uani 1 1 d .
C56 C 0.6937(2) 0.0717(2) 0.3432(3) 0.048(2) Uani 1 1 d .
C57 C 0.6593(2) 0.05344(19) 0.3355(3) 0.0430(19) Uani 1 1 d .
C58 C 0.64462(19) 0.06188(18) 0.2977(3) 0.0335(15) Uani 1 1 d .
C59 C 0.6551(2) 0.0478(2) 0.0542(3) 0.0417(19) Uani 1 1 d .
C60 C 0.76654(19) 0.1899(2) 0.1738(3) 0.0386(17) Uani 1 1 d .
C61 C 0.4819(2) 0.03093(18) 0.1487(2) 0.0323(15) Uani 1 1 d .
C62 C 0.45680(18) 0.04427(17) 0.1571(3) 0.0320(15) Uani 1 1 d .
C63 C 0.52823(18) 0.03604(17) 0.0945(3) 0.0285(14) Uani 1 1 d .
C64 C 0.55675(17) 0.06891(17) 0.1198(2) 0.0234(13) Uani 1 1 d .
C65 C 0.49794(19) 0.10452(17) 0.1849(3) 0.0311(15) Uani 1 1 d .
C66 C 0.52025(17) 0.14415(17) 0.1683(2) 0.0265(13) Uani 1 1 d .
C67 C 0.46580(19) 0.00709(17) 0.0709(3) 0.0357(17) Uani 1 1 d .
C68 C 0.47000(18) 0.01214(18) 0.0188(3) 0.0353(16) Uani 1 1 d .
C69 C 0.4601(2) -0.0165(2) -0.0108(4) 0.050(2) Uani 1 1 d .
C70 C 0.4600(3) -0.0128(2) -0.0578(4) 0.062(3) Uani 1 1 d .
C71 C 0.4701(3) 0.0191(3) -0.0749(3) 0.053(2) Uani 1 1 d .
C72 C 0.48055(19) 0.0472(2) -0.0444(3) 0.0354(16) Uani 1 1 d .
C73 C 0.44402(18) 0.09092(19) 0.1432(3) 0.0330(15) Uani 1 1 d .
C74 C 0.42363(17) 0.07794(19) 0.0984(3) 0.0330(15) Uani 1 1 d .
C75 C 0.38830(19) 0.06680(19) 0.0968(3) 0.0374(17) Uani 1 1 d .
C76 C 0.3708(2) 0.0581(2) 0.0549(3) 0.046(2) Uani 1 1 d .
C77 C 0.3894(2) 0.0614(2) 0.0147(3) 0.045(2) Uani 1 1 d .
C78 C 0.42452(19) 0.0711(2) 0.0182(3) 0.0392(18) Uani 1 1 d .
C79 C 0.5262(2) 0.00165(19) 0.1112(3) 0.0386(17) Uani 1 1 d .
C80 C 0.4820(2) 0.1024(2) 0.2341(3) 0.0391(17) Uani 1 1 d .
C81 C 0.5976(2) 0.1220(2) -0.1026(3) 0.0344(16) Uani 1 1 d .
C82 C 0.6229(2) 0.1568(2) -0.1269(3) 0.0344(16) Uani 1 1 d .
C83 C 0.59355(18) 0.08451(17) -0.0373(3) 0.0301(15) Uani 1 1 d .
C84 C 0.58421(16) 0.10574(17) -0.0036(2) 0.0252(13) Uani 1 1 d .
C85 C 0.62240(19) 0.19963(18) -0.0704(2) 0.0295(14) Uani 1 1 d .
C86 C 0.64334(18) 0.22330(17) -0.0303(2) 0.0272(14) Uani 1 1 d .
C87 C 0.6318(2) 0.0922(2) -0.1053(3) 0.0335(15) Uani 1 1 d .
C88 C 0.65614(19) 0.08309(18) -0.0808(2) 0.0308(15) Uani 1 1 d .
C89 C 0.6542(2) 0.0506(2) -0.0867(3) 0.0393(17) Uani 1 1 d .
C90 C 0.6794(2) 0.0444(2) -0.0667(3) 0.0404(18) Uani 1 1 d .
C91 C 0.7062(2) 0.0715(2) -0.0405(3) 0.0329(15) Uani 1 1 d .
C92 C 0.70595(18) 0.10286(18) -0.0349(3) 0.0301(14) Uani 1 1 d .
C93 C 0.67347(19) 0.21446(18) -0.1186(2) 0.0299(14) Uani 1 1 d .
C94 C 0.70129(19) 0.20612(19) -0.1317(3) 0.0311(14) Uani 1 1 d .
C95 C 0.7205(2) 0.2189(2) -0.1725(3) 0.0414(18) Uani 1 1 d .
C96 C 0.7493(3) 0.2138(2) -0.1809(3) 0.050(2) Uani 1 1 d .
C97 C 0.7571(2) 0.1956(2) -0.1482(3) 0.0406(18) Uani 1 1 d .
C98 C 0.73715(18) 0.18335(18) -0.1098(2) 0.0292(14) Uani 1 1 d .
C99 C 0.5609(2) 0.05106(19) -0.0560(3) 0.0405(18) Uani 1 1 d .
C100 C 0.6078(2) 0.2175(2) -0.1031(3) 0.0363(16) Uani 1 1 d .
C101 C 0.5378(2) 0.2472(2) 0.5460(3) 0.048(2) Uani 1 1 d .
C102 C 0.5159(2) 0.2155(2) 0.5160(3) 0.048(2) Uani 1 1 d .
C103 C 0.5979(2) 0.2862(2) 0.5740(3) 0.0405(18) Uani 1 1 d .
C104 C 0.60851(19) 0.3086(2) 0.5291(2) 0.0335(16) Uani 1 1 d .
C105 C 0.5330(2) 0.2407(2) 0.4370(3) 0.0363(16) Uani 1 1 d .
C106 C 0.55905(19) 0.24637(18) 0.3970(3) 0.0321(15) Uani 1 1 d .
C107 C 0.5634(3) 0.2242(2) 0.5997(3) 0.053(2) Uani 1 1 d .
C108 C 0.5919(3) 0.2170(2) 0.6117(3) 0.050(2) Uani 1 1 d .
C109 C 0.5993(4) 0.2137(3) 0.6571(3) 0.073(3) Uani 1 1 d .
C110 C 0.6243(4) 0.2035(4) 0.6669(4) 0.078(4) Uani 1 1 d .
C111 C 0.6389(3) 0.1958(3) 0.6317(4) 0.063(3) Uani 1 1 d .
C112 C 0.6327(3) 0.2013(2) 0.5864(3) 0.047(2) Uani 1 1 d .
C113 C 0.5146(2) 0.1785(2) 0.4509(3) 0.0419(19) Uani 1 1 d .
C114 C 0.5218(2) 0.1539(2) 0.4772(3) 0.0404(18) Uani 1 1 d .
C115 C 0.4959(2) 0.1186(2) 0.4810(3) 0.050(2) Uani 1 1 d .
C116 C 0.5046(3) 0.0951(2) 0.5009(4) 0.060(3) Uani 1 1 d .
C117 C 0.5370(3) 0.1063(2) 0.5167(3) 0.047(2) Uani 1 1 d .
C118 C 0.5629(2) 0.1418(2) 0.5136(3) 0.0422(18) Uani 1 1 d .
C119 C 0.5865(3) 0.3011(2) 0.6136(3) 0.051(2) Uani 1 1 d .
C120 C 0.4971(2) 0.2333(3) 0.4187(3) 0.053(2) Uani 1 1 d .
H1 H 0.5735 0.0727 0.4000 0.039 Uiso 1 1 d .
H2 H 0.6034 0.0858 0.3630 0.039 Uiso 1 1 d .
H3 H 0.6278 0.1061 0.4364 0.044 Uiso 1 1 d .
H4 H 0.6058 0.1248 0.4418 0.044 Uiso 1 1 d .
H5 H 0.5292 0.0851 0.3942 0.038 Uiso 1 1 d .
H6 H 0.5563 0.1209 0.4165 0.038 Uiso 1 1 d .
H7 H 0.6823 0.1335 0.4038 0.047 Uiso 1 1 d .
H8 H 0.6608 0.1216 0.3577 0.047 Uiso 1 1 d .
H9 H 0.5453 0.0979 0.2979 0.034 Uiso 1 1 d .
H10 H 0.6860 0.1988 0.4198 0.051 Uiso 1 1 d .
H11 H 0.4780 0.0906 0.3791 0.047 Uiso 1 1 d .
H12 H 0.4523 0.1213 0.3459 0.055 Uiso 1 1 d .
H13 H 0.4895 0.1769 0.3111 0.050 Uiso 1 1 d .
H14 H 0.5502 0.1982 0.3093 0.039 Uiso 1 1 d .
H15 H 0.7429 0.1653 0.3812 0.064 Uiso 1 1 d .
H16 H 0.7876 0.2121 0.3341 0.070 Uiso 1 1 d .
H17 H 0.7720 0.2448 0.2844 0.064 Uiso 1 1 d .
H18 H 0.7137 0.2308 0.2795 0.053 Uiso 1 1 d .
H21 H 0.8463 0.2882 -0.0864 0.037 Uiso 1 1 d .
H22 H 0.8595 0.3047 -0.0374 0.037 Uiso 1 1 d .
H23 H 0.8415 0.2454 -0.0359 0.040 Uiso 1 1 d .
H24 H 0.8041 0.2365 -0.0523 0.040 Uiso 1 1 d .
H25 H 0.7999 0.2905 -0.1233 0.041 Uiso 1 1 d .
H26 H 0.7773 0.2584 -0.0912 0.041 Uiso 1 1 d .
H27 H 0.8548 0.2493 0.0452 0.040 Uiso 1 1 d .
H28 H 0.8631 0.2876 0.0354 0.040 Uiso 1 1 d .
H29 H 0.8142 0.3470 -0.0646 0.039 Uiso 1 1 d .
H30 H 0.7849 0.2136 0.0648 0.037 Uiso 1 1 d .
H31 H 0.7597 0.3003 -0.1644 0.056 Uiso 1 1 d .
H32 H 0.7104 0.3113 -0.1634 0.063 Uiso 1 1 d .
H33 H 0.6851 0.3116 -0.0898 0.052 Uiso 1 1 d .
H34 H 0.7087 0.3019 -0.0236 0.041 Uiso 1 1 d .
H35 H 0.8679 0.2478 0.1218 0.048 Uiso 1 1 d .
H36 H 0.8590 0.2576 0.2034 0.054 Uiso 1 1 d .
H37 H 0.8231 0.2823 0.2192 0.049 Uiso 1 1 d .
H38 H 0.7981 0.2969 0.1579 0.041 Uiso 1 1 d .
H41 H 0.7109 0.0762 0.1196 0.039 Uiso 1 1 d .
H42 H 0.7080 0.1095 0.1088 0.039 Uiso 1 1 d .
H43 H 0.7468 0.1212 0.1709 0.041 Uiso 1 1 d .
H44 H 0.7170 0.0902 0.1989 0.041 Uiso 1 1 d .
H45 H 0.6605 0.0229 0.1342 0.037 Uiso 1 1 d .
H46 H 0.6702 0.0394 0.1837 0.037 Uiso 1 1 d .
H47 H 0.7466 0.1453 0.2494 0.038 Uiso 1 1 d .
H48 H 0.7209 0.1594 0.2585 0.038 Uiso 1 1 d .
H49 H 0.6212 0.0522 0.0986 0.038 Uiso 1 1 d .
H50 H 0.7199 0.1614 0.1377 0.039 Uiso 1 1 d .
H51 H 0.6088 -0.0320 0.1421 0.036 Uiso 1 1 d .
H52 H 0.5505 -0.0654 0.1702 0.043 Uiso 1 1 d .
H53 H 0.5278 -0.0389 0.2176 0.035 Uiso 1 1 d .
H54 H 0.5617 0.0218 0.2310 0.032 Uiso 1 1 d .
H55 H 0.7392 0.1134 0.3202 0.053 Uiso 1 1 d .
H56 H 0.7039 0.0658 0.3685 0.059 Uiso 1 1 d .
H57 H 0.6445 0.0342 0.3556 0.053 Uiso 1 1 d .
H58 H 0.6197 0.0484 0.2920 0.040 Uiso 1 1 d .
H61 H 0.4705 0.0060 0.1564 0.043 Uiso 1 1 d .
H62 H 0.5023 0.0430 0.1683 0.043 Uiso 1 1 d .
H63 H 0.4495 0.0397 0.1898 0.044 Uiso 1 1 d .
H64 H 0.4368 0.0318 0.1383 0.044 Uiso 1 1 d .
H65 H 0.4647 -0.0145 0.0794 0.045 Uiso 1 1 d .
H66 H 0.4437 0.0055 0.0796 0.045 Uiso 1 1 d .
H67 H 0.4279 0.0808 0.1687 0.041 Uiso 1 1 d .
H68 H 0.4539 0.1164 0.1448 0.041 Uiso 1 1 d .
H69 H 0.5343 0.0381 0.0619 0.038 Uiso 1 1 d .
H70 H 0.5143 0.0961 0.1880 0.034 Uiso 1 1 d .
H71 H 0.4540 -0.0395 0.0012 0.062 Uiso 1 1 d .
H72 H 0.4529 -0.0319 -0.0787 0.072 Uiso 1 1 d .
H73 H 0.4691 0.0225 -0.1073 0.065 Uiso 1 1 d .
H74 H 0.4897 0.0709 -0.0579 0.048 Uiso 1 1 d .
H75 H 0.3761 0.0656 0.1264 0.051 Uiso 1 1 d .
H76 H 0.3464 0.0508 0.0523 0.058 Uiso 1 1 d .
H77 H 0.3787 0.0575 -0.0149 0.055 Uiso 1 1 d .
H78 H 0.4370 0.0715 -0.0084 0.046 Uiso 1 1 d .
H81 H 0.5834 0.1040 -0.1249 0.041 Uiso 1 1 d .
H82 H 0.5818 0.1251 -0.0823 0.041 Uiso 1 1 d .
H83 H 0.6101 0.1638 -0.1467 0.046 Uiso 1 1 d .
H84 H 0.6392 0.1533 -0.1459 0.046 Uiso 1 1 d .
H85 H 0.6121 0.0707 -0.1173 0.041 Uiso 1 1 d .
H86 H 0.6434 0.1076 -0.1304 0.041 Uiso 1 1 d .
H87 H 0.6654 0.2205 -0.1457 0.037 Uiso 1 1 d .
H88 H 0.6844 0.2357 -0.0985 0.037 Uiso 1 1 d .
H89 H 0.6073 0.0767 -0.0204 0.039 Uiso 1 1 d .
H90 H 0.6022 0.1795 -0.0566 0.037 Uiso 1 1 d .
H91 H 0.6347 0.0319 -0.1033 0.047 Uiso 1 1 d .
H92 H 0.6790 0.0225 -0.0704 0.044 Uiso 1 1 d .
H93 H 0.7244 0.0684 -0.0289 0.039 Uiso 1 1 d .
H94 H 0.7240 0.1209 -0.0154 0.036 Uiso 1 1 d .
H95 H 0.7137 0.2311 -0.1940 0.051 Uiso 1 1 d .
H96 H 0.7630 0.2228 -0.2094 0.056 Uiso 1 1 d .
H97 H 0.7778 0.1922 -0.1503 0.048 Uiso 1 1 d .
H98 H 0.7414 0.1692 -0.0880 0.035 Uiso 1 1 d .
H101 H 0.5241 0.2457 0.5736 0.058 Uiso 1 1 d .
H102 H 0.5429 0.2683 0.5298 0.058 Uiso 1 1 d .
H103 H 0.4939 0.2150 0.5090 0.057 Uiso 1 1 d .
H104 H 0.5109 0.1951 0.5325 0.057 Uiso 1 1 d .
H105 H 0.5584 0.2333 0.6274 0.062 Uiso 1 1 d .
H106 H 0.5435 0.2022 0.5921 0.062 Uiso 1 1 d .
H107 H 0.4897 0.1698 0.4516 0.051 Uiso 1 1 d .
H108 H 0.5221 0.1794 0.4198 0.051 Uiso 1 1 d .
H109 H 0.6181 0.2856 0.5850 0.049 Uiso 1 1 d .
H110 H 0.5432 0.2633 0.4534 0.042 Uiso 1 1 d .
H111 H 0.5869 0.2192 0.6808 0.090 Uiso 1 1 d .
H112 H 0.6287 0.2010 0.7011 0.098 Uiso 1 1 d .
H113 H 0.6561 0.1867 0.6343 0.076 Uiso 1 1 d .
H114 H 0.6443 0.1975 0.5615 0.056 Uiso 1 1 d .
H115 H 0.4722 0.1104 0.4689 0.059 Uiso 1 1 d .
H116 H 0.4873 0.0694 0.5015 0.068 Uiso 1 1 d .
H117 H 0.5424 0.0895 0.5314 0.061 Uiso 1 1 d .
H118 H 0.5866 0.1502 0.5264 0.054 Uiso 1 1 d .
H119 H 0.6062 0.3253 0.6203 0.060 Uiso 1 1 d .
H120 H 0.5668 0.3030 0.6056 0.060 Uiso 1 1 d .
H121 H 0.5825 0.2879 0.6415 0.060 Uiso 1 1 d .
H123 H 0.4830 0.2330 0.4448 0.064 Uiso 1 1 d .
H124 H 0.5006 0.2524 0.3987 0.064 Uiso 1 1 d .
H125 H 0.4861 0.2121 0.4031 0.064 Uiso 1 1 d .
H191 H 0.5120 0.0431 0.3218 0.048 Uiso 1 1 d .
H192 H 0.5391 0.0379 0.2897 0.048 Uiso 1 1 d .
H193 H 0.5443 0.0414 0.3452 0.048 Uiso 1 1 d .
H201 H 0.6557 0.1492 0.4948 0.076 Uiso 1 1 d .
H202 H 0.6927 0.1610 0.4714 0.076 Uiso 1 1 d .
H203 H 0.6866 0.1875 0.5019 0.078 Uiso 1 1 d .
H391 H 0.8750 0.3492 -0.1011 0.063 Uiso 1 1 d .
H392 H 0.8433 0.3440 -0.1315 0.063 Uiso 1 1 d .
H393 H 0.8674 0.3803 -0.1046 0.058 Uiso 1 1 d .
H401 H 0.7796 0.1634 0.0296 0.047 Uiso 1 1 d .
H402 H 0.7994 0.1853 -0.0150 0.047 Uiso 1 1 d .
H403 H 0.8193 0.1918 0.0342 0.056 Uiso 1 1 d .
H591 H 0.6497 0.0248 0.0636 0.050 Uiso 1 1 d .
H592 H 0.6423 0.0458 0.0263 0.050 Uiso 1 1 d .
H593 H 0.6798 0.0613 0.0465 0.052 Uiso 1 1 d .
H601 H 0.7774 0.1775 0.1609 0.045 Uiso 1 1 d .
H602 H 0.7743 0.2112 0.1561 0.045 Uiso 1 1 d .
H603 H 0.7736 0.1962 0.2047 0.042 Uiso 1 1 d .
H791 H 0.5205 -0.0014 0.1436 0.046 Uiso 1 1 d .
H792 H 0.5083 -0.0178 0.0944 0.046 Uiso 1 1 d .
H793 H 0.5491 0.0037 0.1074 0.048 Uiso 1 1 d .
H801 H 0.5008 0.1165 0.2552 0.047 Uiso 1 1 d .
H802 H 0.4660 0.1111 0.2328 0.047 Uiso 1 1 d .
H803 H 0.4706 0.0784 0.2446 0.050 Uiso 1 1 d .
H991 H 0.5458 0.0567 -0.0734 0.049 Uiso 1 1 d .
H992 H 0.5684 0.0386 -0.0757 0.049 Uiso 1 1 d .
H993 H 0.5470 0.0359 -0.0301 0.049 Uiso 1 1 d .
H994 H 0.6274 0.2380 -0.1167 0.044 Uiso 1 1 d .
H995 H 0.5941 0.2016 -0.1269 0.044 Uiso 1 1 d .
H996 H 0.5944 0.2252 -0.0850 0.043 Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 La1 O5 144.51(17) . .
O2 La1 O4 133.55(15) . .
O5 La1 O4 79.08(17) . .
O2 La1 O6 78.79(16) . .
O5 La1 O6 76.20(18) . .
O4 La1 O6 144.18(17) . .
O2 La1 O7 134.00(15) . .
O5 La1 O7 65.67(18) . .
O4 La1 O7 65.13(16) . .
O6 La1 O7 81.13(17) . .
O2 La1 O8 65.71(15) . .
O5 La1 O8 81.10(17) . .
O4 La1 O8 134.88(15) . .
O6 La1 O8 65.57(17) . .
O7 La1 O8 137.75(16) . .
O2 La1 N1 60.64(15) . .
O5 La1 N1 128.05(17) . .
O4 La1 N1 80.23(16) . .
O6 La1 N1 135.58(17) . .
O7 La1 N1 140.16(17) . .
O8 La1 N1 80.91(16) . .
O2 La1 N2 79.79(17) . .
O5 La1 N2 135.67(18) . .
O4 La1 N2 60.33(16) . .
O6 La1 N2 127.77(19) . .
O7 La1 N2 80.71(18) . .
O8 La1 N2 140.27(17) . .
N1 La1 N2 64.75(18) . .
O2 La1 N3 104.02(15) . .
O5 La1 N3 68.12(17) . .
O4 La1 N3 73.31(16) . .
O6 La1 N3 119.27(18) . .
O7 La1 N3 121.89(16) . .
O8 La1 N3 61.72(16) . .
N1 La1 N3 60.40(16) . .
N2 La1 N3 111.93(18) . .
O2 La1 N4 72.56(15) . .
O5 La1 N4 118.94(17) . .
O4 La1 N4 103.58(16) . .
O6 La1 N4 67.62(19) . .
O7 La1 N4 61.56(16) . .
O8 La1 N4 121.48(16) . .
N1 La1 N4 112.05(17) . .
N2 La1 N4 60.63(19) . .
N3 La1 N4 172.00(17) . .
O24 La2 O22 133.42(14) . .
O24 La2 O26 144.20(16) . .
O22 La2 O26 79.65(16) . .
O24 La2 O25 79.15(16) . .
O22 La2 O25 144.21(15) . .
O26 La2 O25 75.03(17) . .
O24 La2 O27 65.40(15) . .
O22 La2 O27 134.56(14) . .
O26 La2 O27 81.42(16) . .
O25 La2 O27 65.71(15) . .
O24 La2 O28 133.77(15) . .
O22 La2 O28 65.36(14) . .
O26 La2 O28 65.74(16) . .
O25 La2 O28 81.22(16) . .
O27 La2 O28 138.50(16) . .
O24 La2 N21 79.74(15) . .
O22 La2 N21 60.24(15) . .
O26 La2 N21 136.00(16) . .
O25 La2 N21 128.61(17) . .
O27 La2 N21 139.57(15) . .
O28 La2 N21 80.71(17) . .
O24 La2 N22 60.57(15) . .
O22 La2 N22 80.32(15) . .
O26 La2 N22 128.39(16) . .
O25 La2 N22 135.43(16) . .
O27 La2 N22 79.89(15) . .
O28 La2 N22 140.46(16) . .
N21 La2 N22 64.94(16) . .
O24 La2 N23 72.00(15) . .
O22 La2 N23 104.27(15) . .
O26 La2 N23 118.71(16) . .
O25 La2 N23 67.88(17) . .
O27 La2 N23 121.06(15) . .
O28 La2 N23 61.85(15) . .
N21 La2 N23 61.13(17) . .
N22 La2 N23 112.18(17) . .
O24 La2 N24 104.60(15) . .
O22 La2 N24 72.82(15) . .
O26 La2 N24 68.16(16) . .
O25 La2 N24 118.72(17) . .
O27 La2 N24 61.81(15) . .
O28 La2 N24 121.54(15) . .
N21 La2 N24 111.77(17) . .
N22 La2 N24 60.56(16) . .
N23 La2 N24 172.32(16) . .
O1 La3 O42 141.09(17) . .
O1 La3 O44 111.82(15) . .
O42 La3 O44 78.85(15) . .
O1 La3 O45 73.04(15) . .
O42 La3 O45 77.97(14) . .
O44 La3 O45 67.11(15) . .
O1 La3 O61 73.94(15) . .
O42 La3 O61 71.89(15) . .
O44 La3 O61 131.42(15) . .
O45 La3 O61 69.40(14) . .
O1 La3 N44 81.72(17) . .
O42 La3 N44 136.64(16) . .
O44 La3 N44 92.00(16) . .
O45 La3 N44 136.98(16) . .
O61 La3 N44 135.52(15) . .
O1 La3 N41 131.00(15) . .
O42 La3 N41 60.60(15) . .
O44 La3 N41 116.22(15) . .
O45 La3 N41 135.23(15) . .
O61 La3 N41 81.55(15) . .
N44 La3 N41 87.48(16) . .
O1 La3 N43 69.04(15) . .
O42 La3 N43 110.46(15) . .
O44 La3 N43 164.69(16) . .
O45 La3 N43 125.79(15) . .
O61 La3 N43 63.88(15) . .
N44 La3 N43 72.86(16) . .
N41 La3 N43 62.11(16) . .
O1 La3 N42 140.45(17) . .
O42 La3 N42 77.96(16) . .
O44 La3 N42 59.93(16) . .
O45 La3 N42 124.84(15) . .
O61 La3 N42 142.83(15) . .
N44 La3 N42 61.27(16) . .
N41 La3 N42 64.71(16) . .
N43 La3 N42 109.03(16) . .
O62 La4 O64 78.67(14) . .
O62 La4 O21 139.82(16) . 3_665
O64 La4 O21 112.83(15) . 3_665
O62 La4 O81 72.41(15) . .
O64 La4 O81 132.17(15) . .
O21 La4 O81 72.23(15) 3_665 .
O62 La4 O65 77.07(14) . .
O64 La4 O65 66.67(15) . .
O21 La4 O65 73.52(16) 3_665 .
O81 La4 O65 70.20(14) . .
O62 La4 N64 136.65(17) . .
O64 La4 N64 93.21(16) . .
O21 La4 N64 82.69(18) 3_665 .
O81 La4 N64 133.67(16) . .
O65 La4 N64 138.39(16) . .
O62 La4 N61 60.43(15) . .
O64 La4 N61 116.59(16) . .
O21 La4 N61 129.98(16) 3_665 .
O81 La4 N61 80.49(16) . .
O65 La4 N61 134.06(15) . .
N64 La4 N61 87.28(17) . .
O62 La4 N62 77.39(16) . .
O64 La4 N62 60.19(16) . .
O21 La4 N62 142.43(16) 3_665 .
O81 La4 N62 142.16(16) . .
O65 La4 N62 124.27(16) . .
N64 La4 N62 62.16(18) . .
N61 La4 N62 64.83(17) . .
O62 La4 N63 110.72(15) . .
O64 La4 N63 163.70(15) . .
O21 La4 N63 69.13(17) 3_665 .
O81 La4 N63 64.13(15) . .
O65 La4 N63 127.49(16) . .
N64 La4 N63 70.76(17) . .
N61 La4 N63 61.32(17) . .
N62 La4 N63 107.76(17) . .
O62 La4 O22 141.53(13) . 3_665
O64 La4 O22 70.12(13) . 3_665
O21 La4 O22 46.04(14) 3_665 3_665
O81 La4 O22 113.28(13) . 3_665
O65 La4 O22 70.35(13) . 3_665
N64 La4 O22 68.55(15) . 3_665
N61 La4 O22 155.57(14) . 3_665
N62 La4 O22 104.54(14) . 3_665
N63 La4 O22 105.21(15) . 3_665
O62 La4 C24 146.41(17) . 3_665
O64 La4 C24 92.05(16) . 3_665
O21 La4 C24 22.15(17) 3_665 3_665
O81 La4 C24 91.69(17) . 3_665
O65 La4 C24 69.66(16) . 3_665
N64 La4 C24 75.44(19) . 3_665
N61 La4 C24 147.50(17) . 3_665
N62 La4 C24 125.68(18) . 3_665
N63 La4 C24 86.82(17) . 3_665
O22 La4 C24 23.91(16) 3_665 3_665
O84 La5 O82 78.70(15) . .
O84 La5 O23 111.20(15) . .
O82 La5 O23 141.35(17) . .
O84 La5 O41 131.20(14) . .
O82 La5 O41 72.10(15) . .
O23 La5 O41 74.21(16) . .
O84 La5 O85 66.06(14) . .
O82 La5 O85 77.64(14) . .
O23 La5 O85 73.47(16) . .
O41 La5 O85 70.00(14) . .
O84 La5 N84 92.04(16) . .
O82 La5 N84 137.11(17) . .
O23 La5 N84 81.12(18) . .
O41 La5 N84 135.51(15) . .
O85 La5 N84 136.29(16) . .
O84 La5 N82 60.49(16) . .
O82 La5 N82 77.83(16) . .
O23 La5 N82 140.26(17) . .
O41 La5 N82 142.72(16) . .
O85 La5 N82 124.29(16) . .
N84 La5 N82 61.62(17) . .
O84 La5 N81 116.39(15) . .
O82 La5 N81 60.24(15) . .
O23 La5 N81 131.56(15) . .
O41 La5 N81 81.29(15) . .
O85 La5 N81 134.73(15) . .
N84 La5 N81 88.55(17) . .
N82 La5 N81 64.66(17) . .
O84 La5 N83 164.96(15) . .
O82 La5 N83 110.17(15) . .
O23 La5 N83 69.91(16) . .
O41 La5 N83 63.84(15) . .
O85 La5 N83 126.82(15) . .
N84 La5 N83 73.16(16) . .
N82 La5 N83 108.48(17) . .
N81 La5 N83 61.81(16) . .
O102 La6 O104 78.16(15) . .
O102 La6 O3 141.21(18) . .
O104 La6 O3 111.15(16) . .
O102 La6 O101 72.74(16) . 2_655
O104 La6 O101 131.49(16) . 2_655
O3 La6 O101 73.83(17) . 2_655
O102 La6 O105 77.67(15) . .
O104 La6 O105 66.13(16) . .
O3 La6 O105 72.94(17) . .
O101 La6 O105 70.24(15) 2_655 .
O102 La6 N104 137.00(18) . .
O104 La6 N104 92.91(18) . .
O3 La6 N104 81.4(2) . .
O101 La6 N104 134.42(18) 2_655 .
O105 La6 N104 136.80(17) . .
O102 La6 N102 76.93(17) . .
O104 La6 N102 59.90(17) . .
O3 La6 N102 141.11(19) . .
O101 La6 N102 142.59(18) 2_655 .
O105 La6 N102 123.68(17) . .
N104 La6 N102 62.7(2) . .
O102 La6 N101 60.02(18) . .
O104 La6 N101 116.16(19) . .
O3 La6 N101 131.99(19) . .
O101 La6 N101 81.00(19) 2_655 .
O105 La6 N101 134.38(18) . .
N104 La6 N101 88.5(2) . .
N102 La6 N101 64.9(2) . .
O102 La6 N103 110.82(17) . .
O104 La6 N103 163.88(18) . .
O3 La6 N103 70.75(19) . .
O101 La6 N103 64.64(18) 2_655 .
O105 La6 N103 127.92(19) . .
N104 La6 N103 71.3(2) . .
N102 La6 N103 108.0(2) . .
N101 La6 N103 61.6(2) . .
O102 La6 C6 146.38(17) . .
O104 La6 C6 90.15(17) . .
O3 La6 C6 22.29(18) . .
O101 La6 C6 93.19(18) 2_655 .
O105 La6 C6 68.80(17) . .
N104 La6 C6 74.25(19) . .
N102 La6 C6 123.97(19) . .
N101 La6 C6 149.5(2) . .
N103 La6 C6 88.8(2) . .
C4 O1 La3 110.3(4) . .
C4 O2 La1 120.3(4) . .
C6 O3 La6 108.6(5) . .
C6 O4 La1 120.3(4) . .
C24 O21 La4 108.6(4) . 2_655
C24 O22 La2 120.0(4) . .
C24 O22 La4 82.8(4) . 2_655
La2 O22 La4 144.77(18) . 2_655
C26 O23 La5 110.8(4) . .
C26 O24 La2 119.3(4) . .
C44 O41 La5 143.2(4) . .
C44 O42 La3 122.7(4) . .
C46 O44 La3 124.4(4) . .
C64 O61 La3 143.3(4) . .
C64 O62 La4 122.8(4) . .
C66 O64 La4 126.2(4) . .
C84 O81 La4 143.3(4) . .
C84 O82 La5 122.6(4) . .
C86 O84 La5 124.7(4) . .
C104 O101 La6 143.1(5) . 3_665
C104 O102 La6 122.6(5) . .
C106 O104 La6 125.9(4) . .
C7 N1 C3 111.3(5) . .
C7 N1 C1 108.9(5) . .
C3 N1 C1 109.4(5) . .
C7 N1 La1 110.5(4) . .
C3 N1 La1 104.9(4) . .
C1 N1 La1 111.8(4) . .
C2 N2 C5 110.7(6) . .
C2 N2 C13 107.3(6) . .
C5 N2 C13 111.3(6) . .
C2 N2 La1 112.0(4) . .
C5 N2 La1 104.8(4) . .
C13 N2 La1 110.9(4) . .
C8 N3 C12 115.3(6) . .
C8 N3 La1 119.8(5) . .
C12 N3 La1 123.8(5) . .
C18 N4 C14 117.4(7) . .
C18 N4 La1 124.4(5) . .
C14 N4 La1 117.5(5) . .
C23 N21 C21 110.0(5) . .
C23 N21 C27 110.2(6) . .
C21 N21 C27 109.0(6) . .
C23 N21 La2 104.6(4) . .
C21 N21 La2 112.0(4) . .
C27 N21 La2 111.0(4) . .
C22 N22 C33 107.5(5) . .
C22 N22 C25 109.6(5) . .
C33 N22 C25 111.1(5) . .
C22 N22 La2 111.6(4) . .
C33 N22 La2 111.1(4) . .
C25 N22 La2 106.0(4) . .
C32 N23 C28 117.3(6) . .
C32 N23 La2 123.8(5) . .
C28 N23 La2 118.0(5) . .
C34 N24 C38 117.5(6) . .
C34 N24 La2 118.2(5) . .
C38 N24 La2 123.4(4) . .
C47 N41 C41 107.4(5) . .
C47 N41 C43 111.4(5) . .
C41 N41 C43 110.8(5) . .
C47 N41 La3 112.6(4) . .
C41 N41 La3 112.9(4) . .
C43 N41 La3 101.8(4) . .
C53 N42 C45 111.2(5) . .
C53 N42 C42 109.1(6) . .
C45 N42 C42 111.8(5) . .
C53 N42 La3 108.1(4) . .
C45 N42 La3 105.0(4) . .
C42 N42 La3 111.5(4) . .
C52 N43 C48 115.6(6) . .
C52 N43 La3 122.5(4) . .
C48 N43 La3 118.5(4) . .
C54 N44 C58 118.6(6) . .
C54 N44 La3 120.2(4) . .
C58 N44 La3 121.2(4) . .
C67 N61 C63 111.8(5) . .
C67 N61 C61 107.5(6) . .
C63 N61 C61 109.6(5) . .
C67 N61 La4 113.6(4) . .
C63 N61 La4 102.3(4) . .
C61 N61 La4 112.0(4) . .
C65 N62 C73 111.2(5) . .
C65 N62 C62 112.7(5) . .
C73 N62 C62 107.8(5) . .
C65 N62 La4 105.7(4) . .
C73 N62 La4 107.9(4) . .
C62 N62 La4 111.6(4) . .
C68 N63 C72 115.8(6) . .
C68 N63 La4 118.4(5) . .
C72 N63 La4 124.2(5) . .
C74 N64 C78 117.2(6) . .
C74 N64 La4 120.5(5) . .
C78 N64 La4 122.2(5) . .
C81 N81 C83 109.8(5) . .
C81 N81 C87 108.8(5) . .
C83 N81 C87 112.0(5) . .
C81 N81 La5 112.2(4) . .
C83 N81 La5 102.5(4) . .
C87 N81 La5 111.5(4) . .
C93 N82 C82 108.5(6) . .
C93 N82 C85 108.7(5) . .
C82 N82 C85 112.1(5) . .
C93 N82 La5 109.1(4) . .
C82 N82 La5 112.5(4) . .
C85 N82 La5 105.8(4) . .
C92 N83 C88 117.1(6) . .
C92 N83 La5 121.5(4) . .
C88 N83 La5 118.4(4) . .
C98 N84 C94 117.1(6) . .
C98 N84 La5 123.0(4) . .
C94 N84 La5 119.9(4) . .
C107 N101 C101 109.0(7) . .
C107 N101 C103 112.1(7) . .
C101 N101 C103 109.4(7) . .
C107 N101 La6 112.2(5) . .
C101 N101 La6 111.4(5) . .
C103 N101 La6 102.6(4) . .
C105 N102 C102 113.3(7) . .
C105 N102 C113 110.4(6) . .
C102 N102 C113 108.2(6) . .
C105 N102 La6 107.4(4) . .
C102 N102 La6 110.3(5) . .
C113 N102 La6 107.2(4) . .
C112 N103 C108 118.9(7) . .
C112 N103 La6 122.2(5) . .
C108 N103 La6 117.5(6) . .
C114 N104 C118 118.1(7) . .
C114 N104 La6 120.1(5) . .
C118 N104 La6 121.8(5) . .
C2 C1 N1 112.1(6) . .
C2 C1 H1 110.0 . .
N1 C1 H1 106.2 . .
C2 C1 H2 112.3 . .
N1 C1 H2 107.8 . .
H1 C1 H2 108.0 . .
N2 C2 C1 112.3(6) . .
N2 C2 H3 108.2 . .
C1 C2 H3 108.1 . .
N2 C2 H4 109.1 . .
C1 C2 H4 110.1 . .
H3 C2 H4 109.0 . .
N1 C3 C4 108.6(5) . .
N1 C3 C19 115.4(6) . .
C4 C3 C19 111.5(6) . .
N1 C3 H9 109.7 . .
C4 C3 H9 105.6 . .
C19 C3 H9 105.7 . .
O1 C4 O2 123.1(6) . .
O1 C4 C3 116.8(6) . .
O2 C4 C3 119.9(6) . .
N2 C5 C6 107.6(6) . .
N2 C5 C20 115.1(7) . .
C6 C5 C20 111.6(7) . .
N2 C5 H10 107.6 . .
C6 C5 H10 107.7 . .
C20 C5 H10 107.1 . .
O4 C6 O3 123.5(7) . .
O4 C6 C5 120.3(6) . .
O3 C6 C5 116.2(7) . .
O4 C6 La6 74.4(4) . .
O3 C6 La6 49.2(4) . .
C5 C6 La6 164.5(5) . .
N1 C7 C8 112.6(5) . .
N1 C7 H5 109.1 . .
C8 C7 H5 110.1 . .
N1 C7 H6 109.7 . .
C8 C7 H6 109.0 . .
H5 C7 H6 106.2 . .
N3 C8 C9 123.8(7) . .
N3 C8 C7 114.7(6) . .
C9 C8 C7 121.5(7) . .
C10 C9 C8 119.4(7) . .
C10 C9 H11 120.7 . .
C8 C9 H11 119.7 . .
C9 C10 C11 118.8(7) . .
C9 C10 H12 119.9 . .
C11 C10 H12 121.3 . .
C12 C11 C10 118.3(7) . .
C12 C11 H13 121.1 . .
C10 C11 H13 120.6 . .
N3 C12 C11 124.3(7) . .
N3 C12 H14 117.1 . .
C11 C12 H14 118.6 . .
C14 C13 N2 111.0(6) . .
C14 C13 H7 110.3 . .
N2 C13 H7 107.5 . .
C14 C13 H8 109.9 . .
N2 C13 H8 109.4 . .
H7 C13 H8 108.7 . .
N4 C14 C15 121.6(8) . .
N4 C14 C13 118.0(6) . .
C15 C14 C13 120.5(8) . .
C16 C15 C14 117.8(10) . .
C16 C15 H15 123.0 . .
C14 C15 H15 119.2 . .
C17 C16 C15 120.5(8) . .
C17 C16 H16 120.9 . .
C15 C16 H16 118.6 . .
C16 C17 C18 118.3(9) . .
C16 C17 H17 121.7 . .
C18 C17 H17 120.0 . .
N4 C18 C17 124.3(9) . .
N4 C18 H18 118.1 . .
C17 C18 H18 117.6 . .
C3 C19 H191 109.8 . .
C3 C19 H192 108.8 . .
H191 C19 H192 109.1 . .
C3 C19 H193 109.6 . .
H191 C19 H193 110.3 . .
H192 C19 H193 109.2 . .
C5 C20 H201 109.4 . .
C5 C20 H202 109.0 . .
H201 C20 H202 108.2 . .
C5 C20 H203 112.9 . .
H201 C20 H203 105.8 . .
H202 C20 H203 111.5 . .
N21 C21 C22 111.6(5) . .
N21 C21 H21 107.7 . .
C22 C21 H21 109.7 . .
N21 C21 H22 109.3 . .
C22 C21 H22 110.0 . .
H21 C21 H22 108.5 . .
N22 C22 C21 112.8(5) . .
N22 C22 H23 111.0 . .
C21 C22 H23 106.3 . .
N22 C22 H24 111.8 . .
C21 C22 H24 107.1 . .
H23 C22 H24 107.5 . .
N21 C23 C24 109.0(6) . .
N21 C23 C39 115.7(6) . .
C24 C23 C39 111.6(6) . .
N21 C23 H29 107.8 . .
C24 C23 H29 106.9 . .
C39 C23 H29 105.3 . .
O21 C24 O22 122.5(6) . .
O21 C24 C23 118.8(6) . .
O22 C24 C23 118.6(6) . .
O21 C24 La4 49.3(4) . 2_655
O22 C24 La4 73.3(4) . 2_655
C23 C24 La4 166.9(5) . 2_655
N22 C25 C40 115.9(6) . .
N22 C25 C26 107.9(5) . .
C40 C25 C26 111.6(6) . .
N22 C25 H30 105.9 . .
C40 C25 H30 107.2 . .
C26 C25 H30 107.9 . .
O23 C26 O24 122.1(6) . .
O23 C26 C25 116.4(6) . .
O24 C26 C25 121.4(6) . .
N21 C27 C28 111.2(6) . .
N21 C27 H25 110.3 . .
C28 C27 H25 108.4 . .
N21 C27 H26 109.8 . .
C28 C27 H26 109.8 . .
H25 C27 H26 107.3 . .
N23 C28 C29 124.3(7) . .
N23 C28 C27 117.4(6) . .
C29 C28 C27 118.2(7) . .
C28 C29 C30 117.3(8) . .
C28 C29 H31 120.8 . .
C30 C29 H31 121.9 . .
C31 C30 C29 118.2(7) . .
C31 C30 H32 120.7 . .
C29 C30 H32 121.1 . .
C30 C31 C32 119.3(8) . .
C30 C31 H33 122.8 . .
C32 C31 H33 117.9 . .
N23 C32 C31 123.5(7) . .
N23 C32 H34 117.1 . .
C31 C32 H34 119.3 . .
N22 C33 C34 111.4(5) . .
N22 C33 H27 109.5 . .
C34 C33 H27 106.5 . .
N22 C33 H28 111.3 . .
C34 C33 H28 108.5 . .
H27 C33 H28 109.5 . .
N24 C34 C35 123.0(7) . .
N24 C34 C33 117.6(6) . .
C35 C34 C33 119.3(7) . .
C34 C35 C36 119.5(8) . .
C34 C35 H35 118.3 . .
C36 C35 H35 122.2 . .
C37 C36 C35 117.5(7) . .
C37 C36 H36 120.4 . .
C35 C36 H36 122.1 . .
C38 C37 C36 119.6(7) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.3 . .
N24 C38 C37 122.9(7) . .
N24 C38 H38 116.8 . .
C37 C38 H38 120.2 . .
C23 C39 H391 108.5 . .
C23 C39 H392 109.7 . .
H391 C39 H392 109.5 . .
C23 C39 H393 109.1 . .
H391 C39 H393 107.5 . .
H392 C39 H393 112.4 . .
C25 C40 H401 109.5 . .
C25 C40 H402 109.8 . .
H401 C40 H402 110.0 . .
C25 C40 H403 109.7 . .
H401 C40 H403 105.6 . .
H402 C40 H403 112.3 . .
N41 C41 C42 112.6(6) . .
N41 C41 H41 107.4 . .
C42 C41 H41 109.5 . .
N41 C41 H42 108.6 . .
C42 C41 H42 109.4 . .
H41 C41 H42 109.2 . .
C41 C42 N42 113.2(6) . .
C41 C42 H43 111.0 . .
N42 C42 H43 108.7 . .
C41 C42 H44 109.5 . .
N42 C42 H44 106.6 . .
H43 C42 H44 107.6 . .
N41 C43 C59 113.4(6) . .
N41 C43 C44 107.7(5) . .
C59 C43 C44 112.9(5) . .
N41 C43 H49 106.3 . .
C59 C43 H49 108.1 . .
C44 C43 H49 108.2 . .
O41 C44 O42 123.2(6) . .
O41 C44 C43 120.6(6) . .
O42 C44 C43 116.2(5) . .
N42 C45 C46 108.6(5) . .
N42 C45 C60 113.9(6) . .
C46 C45 C60 112.8(6) . .
N42 C45 H50 106.8 . .
C46 C45 H50 106.9 . .
C60 C45 H50 107.5 . .
O43 C46 O44 123.9(6) . .
O43 C46 C45 117.7(6) . .
O44 C46 C45 118.4(6) . .
N41 C47 C48 111.8(5) . .
N41 C47 H45 110.0 . .
C48 C47 H45 107.7 . .
N41 C47 H46 109.6 . .
C48 C47 H46 108.0 . .
H45 C47 H46 109.9 . .
N43 C48 C49 124.4(6) . .
N43 C48 C47 115.6(6) . .
C49 C48 C47 119.8(6) . .
C48 C49 C50 118.0(7) . .
C48 C49 H51 121.1 . .
C50 C49 H51 120.9 . .
C51 C50 C49 119.6(7) . .
C51 C50 H52 119.9 . .
C49 C50 H52 120.5 . .
C50 C51 C52 118.0(6) . .
C50 C51 H53 120.4 . .
C52 C51 H53 121.6 . .
N43 C52 C51 124.4(6) . .
N43 C52 H54 118.1 . .
C51 C52 H54 117.5 . .
N42 C53 C54 112.7(6) . .
N42 C53 H47 109.5 . .
C54 C53 H47 109.0 . .
N42 C53 H48 110.0 . .
C54 C53 H48 110.5 . .
H47 C53 H48 104.8 . .
N44 C54 C55 121.0(7) . .
N44 C54 C53 118.2(6) . .
C55 C54 C53 120.5(7) . .
C56 C55 C54 120.0(7) . .
C56 C55 H55 119.8 . .
C54 C55 H55 120.2 . .
C57 C56 C55 119.2(7) . .
C57 C56 H56 120.6 . .
C55 C56 H56 120.2 . .
C56 C57 C58 120.2(7) . .
C56 C57 H57 119.7 . .
C58 C57 H57 120.1 . .
N44 C58 C57 120.9(7) . .
N44 C58 H58 119.0 . .
C57 C58 H58 120.1 . .
C43 C59 H591 111.5 . .
C43 C59 H592 109.6 . .
H591 C59 H592 108.5 . .
C43 C59 H593 111.4 . .
H591 C59 H593 108.6 . .
H592 C59 H593 107.1 . .
C45 C60 H601 110.7 . .
C45 C60 H602 109.2 . .
H601 C60 H602 108.0 . .
C45 C60 H603 110.1 . .
H601 C60 H603 110.4 . .
H602 C60 H603 108.2 . .
C62 C61 N61 111.4(6) . .
C62 C61 H61 109.8 . .
N61 C61 H61 109.0 . .
C62 C61 H62 110.6 . .
N61 C61 H62 108.8 . .
H61 C61 H62 107.2 . .
N62 C62 C61 112.7(6) . .
N62 C62 H63 108.6 . .
C61 C62 H63 107.7 . .
N62 C62 H64 109.6 . .
C61 C62 H64 109.6 . .
H63 C62 H64 108.5 . .
N61 C63 C64 108.3(5) . .
N61 C63 C79 114.1(6) . .
C64 C63 C79 113.1(6) . .
N61 C63 H69 107.1 . .
C64 C63 H69 108.2 . .
C79 C63 H69 105.8 . .
O61 C64 O62 124.1(6) . .
O61 C64 C63 119.7(6) . .
O62 C64 C63 116.2(5) . .
N62 C65 C80 116.6(6) . .
N62 C65 C66 110.0(5) . .
C80 C65 C66 110.5(6) . .
N62 C65 H70 105.8 . .
C80 C65 H70 107.0 . .
C66 C65 H70 106.2 . .
O63 C66 O64 126.5(6) . .
O63 C66 C65 118.3(6) . .
O64 C66 C65 115.2(6) . .
N61 C67 C68 114.2(6) . .
N61 C67 H65 109.0 . .
C68 C67 H65 109.8 . .
N61 C67 H66 107.6 . .
C68 C67 H66 108.0 . .
H65 C67 H66 108.0 . .
N63 C68 C69 121.6(8) . .
N63 C68 C67 117.2(6) . .
C69 C68 C67 120.8(7) . .
C70 C69 C68 121.0(9) . .
C70 C69 H71 117.6 . .
C68 C69 H71 121.3 . .
C71 C70 C69 118.2(8) . .
C71 C70 H72 119.0 . .
C69 C70 H72 122.8 . .
C70 C71 C72 119.2(9) . .
C70 C71 H73 120.7 . .
C72 C71 H73 120.1 . .
N63 C72 C71 124.1(8) . .
N63 C72 H74 118.0 . .
C71 C72 H74 117.9 . .
N62 C73 C74 114.0(6) . .
N62 C73 H67 109.6 . .
C74 C73 H67 108.5 . .
N62 C73 H68 108.9 . .
C74 C73 H68 108.2 . .
H67 C73 H68 107.5 . .
N64 C74 C75 122.0(7) . .
N64 C74 C73 117.0(6) . .
C75 C74 C73 120.8(7) . .
C74 C75 C76 120.1(8) . .
C74 C75 H75 118.2 . .
C76 C75 H75 121.7 . .
C75 C76 C77 118.9(7) . .
C75 C76 H76 122.6 . .
C77 C76 H76 118.5 . .
C78 C77 C76 118.9(8) . .
C78 C77 H77 120.0 . .
C76 C77 H77 121.1 . .
N64 C78 C77 122.7(8) . .
N64 C78 H78 117.5 . .
C77 C78 H78 119.8 . .
C63 C79 H791 108.9 . .
C63 C79 H792 109.6 . .
H791 C79 H792 109.0 . .
C63 C79 H793 108.9 . .
H791 C79 H793 108.2 . .
H792 C79 H793 112.1 . .
C65 C80 H801 108.6 . .
C65 C80 H802 109.9 . .
H801 C80 H802 109.7 . .
C65 C80 H803 108.6 . .
H801 C80 H803 108.5 . .
H802 C80 H803 111.4 . .
N81 C81 C82 111.0(6) . .
N81 C81 H81 108.4 . .
C82 C81 H81 111.2 . .
N81 C81 H82 108.0 . .
C82 C81 H82 110.5 . .
H81 C81 H82 107.6 . .
N82 C82 C81 112.4(6) . .
N82 C82 H83 109.5 . .
C81 C82 H83 110.1 . .
N82 C82 H84 107.7 . .
C81 C82 H84 108.7 . .
H83 C82 H84 108.3 . .
N81 C83 C84 107.6(5) . .
N81 C83 C99 115.1(6) . .
C84 C83 C99 113.2(6) . .
N81 C83 H89 106.4 . .
C84 C83 H89 107.5 . .
C99 C83 H89 106.6 . .
O81 C84 O82 123.8(6) . .
O81 C84 C83 119.2(6) . .
O82 C84 C83 117.0(5) . .
N82 C85 C86 108.8(6) . .
N82 C85 C100 116.2(6) . .
C86 C85 C100 112.2(6) . .
N82 C85 H90 106.0 . .
C86 C85 H90 106.0 . .
C100 C85 H90 106.9 . .
O83 C86 O84 123.3(6) . .
O83 C86 C85 118.9(6) . .
O84 C86 C85 117.7(6) . .
C88 C87 N81 112.8(6) . .
C88 C87 H85 108.3 . .
N81 C87 H85 107.9 . .
C88 C87 H86 110.4 . .
N81 C87 H86 108.5 . .
H85 C87 H86 108.9 . .
N83 C88 C89 122.0(7) . .
N83 C88 C87 115.8(6) . .
C89 C88 C87 122.1(7) . .
C90 C89 C88 120.2(7) . .
C90 C89 H91 119.4 . .
C88 C89 H91 120.3 . .
C89 C90 C91 117.9(7) . .
C89 C90 H92 122.4 . .
C91 C90 H92 119.6 . .
C92 C91 C90 118.8(7) . .
C92 C91 H93 122.3 . .
C90 C91 H93 118.9 . .
N83 C92 C91 124.0(7) . .
N83 C92 H94 118.2 . .
C91 C92 H94 117.8 . .
N82 C93 C94 112.9(6) . .
N82 C93 H87 110.8 . .
C94 C93 H87 109.1 . .
N82 C93 H88 109.0 . .
C94 C93 H88 108.1 . .
H87 C93 H88 106.7 . .
N84 C94 C95 121.3(7) . .
N84 C94 C93 116.9(6) . .
C95 C94 C93 121.5(7) . .
C94 C95 C96 119.4(7) . .
C94 C95 H95 118.5 . .
C96 C95 H95 122.1 . .
C97 C96 C95 118.5(7) . .
C97 C96 H96 121.6 . .
C95 C96 H96 119.9 . .
C98 C97 C96 119.3(7) . .
C98 C97 H97 116.9 . .
C96 C97 H97 123.7 . .
C97 C98 N84 124.4(7) . .
C97 C98 H98 119.6 . .
N84 C98 H98 115.9 . .
C83 C99 H991 111.6 . .
C83 C99 H992 109.2 . .
H991 C99 H992 108.7 . .
C83 C99 H993 110.3 . .
H991 C99 H993 106.9 . .
H992 C99 H993 110.0 . .
C85 C100 H994 108.3 . .
C85 C100 H995 109.7 . .
H994 C100 H995 109.8 . .
C85 C100 H996 109.0 . .
H994 C100 H996 107.9 . .
H995 C100 H996 111.9 . .
N101 C101 C102 111.3(7) . .
N101 C101 H101 109.0 . .
C102 C101 H101 108.6 . .
N101 C101 H102 110.1 . .
C102 C101 H102 110.4 . .
H101 C101 H102 107.3 . .
N102 C102 C101 113.5(7) . .
N102 C102 H103 108.1 . .
C101 C102 H103 107.7 . .
N102 C102 H104 109.0 . .
C101 C102 H104 109.3 . .
H103 C102 H104 109.1 . .
N101 C103 C119 114.2(7) . .
N101 C103 C104 107.9(6) . .
C119 C103 C104 114.4(7) . .
N101 C103 H109 106.4 . .
C119 C103 H109 105.8 . .
C104 C103 H109 107.7 . .
O101 C104 O102 125.0(7) . .
O101 C104 C103 117.6(6) . .
O102 C104 C103 117.3(7) . .
N102 C105 C120 117.4(7) . .
N102 C105 C106 109.6(6) . .
C120 C105 C106 112.1(7) . .
N102 C105 H110 105.0 . .
C120 C105 H110 106.1 . .
C106 C105 H110 105.7 . .
O103 C106 O104 125.4(7) . .
O103 C106 C105 118.0(6) . .
O104 C106 C105 116.5(7) . .
N101 C107 C108 115.3(7) . .
N101 C107 H105 109.8 . .
C108 C107 H105 107.0 . .
N101 C107 H106 109.1 . .
C108 C107 H106 106.5 . .
H105 C107 H106 109.0 . .
N103 C108 C109 120.8(10) . .
N103 C108 C107 118.1(8) . .
C109 C108 C107 120.9(9) . .
C108 C109 C110 119.2(10) . .
C108 C109 H111 117.1 . .
C110 C109 H111 123.7 . .
C111 C110 C109 118.7(10) . .
C111 C110 H112 124.5 . .
C109 C110 H112 116.7 . .
C110 C111 C112 120.9(11) . .
C110 C111 H113 126.2 . .
C112 C111 H113 112.8 . .
N103 C112 C111 121.1(9) . .
N103 C112 H114 117.6 . .
C111 C112 H114 121.3 . .
C114 C113 N102 113.4(7) . .
C114 C113 H107 108.4 . .
N102 C113 H107 108.0 . .
C114 C113 H108 108.8 . .
N102 C113 H108 108.5 . .
H107 C113 H108 109.8 . .
N104 C114 C115 121.7(8) . .
N104 C114 C113 118.2(7) . .
C115 C114 C113 119.9(8) . .
C116 C115 C114 118.8(9) . .
C116 C115 H115 120.6 . .
C114 C115 H115 120.6 . .
C117 C116 C115 120.6(8) . .
C117 C116 H116 118.5 . .
C115 C116 H116 120.7 . .
C116 C117 C118 120.7(8) . .
C116 C117 H117 119.2 . .
C118 C117 H117 120.1 . .
N104 C118 C117 120.2(8) . .
N104 C118 H118 119.2 . .
C117 C118 H118 120.6 . .
C103 C119 H119 107.8 . .
C103 C119 H120 111.8 . .
H119 C119 H120 107.5 . .
C103 C119 H121 111.7 . .
H119 C119 H121 106.4 . .
H120 C119 H121 111.4 . .
C105 C120 H123 108.7 . .
C105 C120 H124 108.7 . .
H123 C120 H124 107.3 . .
C105 C120 H125 110.0 . .
H123 C120 H125 110.7 . .
H124 C120 H125 111.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O2 2.518(5) .
La1 O5 2.542(5) .
La1 O4 2.557(4) .
La1 O6 2.563(5) .
La1 O7 2.654(5) .
La1 O8 2.667(5) .
La1 N1 2.785(5) .
La1 N2 2.787(6) .
La1 N3 2.842(6) .
La1 N4 2.852(6) .
La2 O24 2.533(4) .
La2 O22 2.548(4) .
La2 O26 2.554(5) .
La2 O25 2.568(5) .
La2 O27 2.630(5) .
La2 O28 2.633(4) .
La2 N21 2.788(6) .
La2 N22 2.789(6) .
La2 N23 2.860(6) .
La2 N24 2.861(6) .
La3 O1 2.492(5) .
La3 O42 2.492(4) .
La3 O44 2.502(4) .
La3 O45 2.601(5) .
La3 O61 2.644(5) .
La3 N44 2.728(5) .
La3 N41 2.783(6) .
La3 N43 2.800(5) .
La3 N42 2.810(5) .
La4 O62 2.496(5) .
La4 O64 2.500(4) .
La4 O21 2.506(5) 3_665
La4 O81 2.580(4) .
La4 O65 2.607(4) .
La4 N64 2.700(6) .
La4 N61 2.775(6) .
La4 N62 2.804(6) .
La4 N63 2.849(6) .
La4 O22 3.025(5) 3_665
La4 C24 3.134(7) 3_665
La5 O84 2.488(4) .
La5 O82 2.493(4) .
La5 O23 2.498(5) .
La5 O41 2.605(5) .
La5 O85 2.610(4) .
La5 N84 2.704(6) .
La5 N82 2.775(6) .
La5 N81 2.794(6) .
La5 N83 2.810(5) .
La6 O102 2.491(5) .
La6 O104 2.492(5) .
La6 O3 2.501(5) .
La6 O101 2.575(5) 2_655
La6 O105 2.610(5) .
La6 N104 2.696(6) .
La6 N102 2.802(7) .
La6 N101 2.806(6) .
La6 N103 2.832(6) .
La6 C6 3.134(8) .
O1 C4 1.251(8) .
O2 C4 1.266(8) .
O3 C6 1.254(9) .
O4 C6 1.241(9) .
O21 C24 1.246(8) .
O21 La4 2.506(5) 2_655
O22 C24 1.280(8) .
O22 La4 3.025(5) 2_655
O23 C26 1.258(8) .
O24 C26 1.267(8) .
O41 C44 1.224(8) .
O42 C44 1.287(8) .
O43 C46 1.240(8) .
O44 C46 1.259(8) .
O61 C64 1.224(8) .
O62 C64 1.277(8) .
O63 C66 1.214(8) .
O64 C66 1.254(8) .
O81 C84 1.244(8) .
O82 C84 1.285(8) .
O83 C86 1.253(8) .
O84 C86 1.277(8) .
O101 C104 1.243(9) .
O101 La6 2.575(5) 3_665
O102 C104 1.272(8) .
O103 C106 1.226(9) .
O104 C106 1.275(9) .
O804 O810 1.19(3) .
O807 O808 1.52(3) .
O813 O814 1.21(3) .
O815 O816 1.33(2) .
N1 C7 1.481(9) .
N1 C3 1.500(9) .
N1 C1 1.503(9) .
N2 C2 1.490(10) .
N2 C5 1.504(10) .
N2 C13 1.506(10) .
N3 C8 1.339(9) .
N3 C12 1.374(9) .
N4 C18 1.347(10) .
N4 C14 1.364(11) .
N21 C23 1.474(9) .
N21 C21 1.484(9) .
N21 C27 1.498(10) .
N22 C22 1.496(9) .
N22 C33 1.497(9) .
N22 C25 1.499(8) .
N23 C32 1.331(9) .
N23 C28 1.340(10) .
N24 C34 1.326(9) .
N24 C38 1.374(9) .
N41 C47 1.476(8) .
N41 C41 1.488(9) .
N41 C43 1.498(9) .
N42 C53 1.480(10) .
N42 C45 1.499(8) .
N42 C42 1.507(9) .
N43 C52 1.318(8) .
N43 C48 1.361(9) .
N44 C54 1.321(9) .
N44 C58 1.369(9) .
N61 C67 1.464(9) .
N61 C63 1.503(8) .
N61 C61 1.521(9) .
N62 C65 1.469(10) .
N62 C73 1.482(9) .
N62 C62 1.488(8) .
N63 C68 1.329(9) .
N63 C72 1.342(10) .
N64 C74 1.356(10) .
N64 C78 1.358(10) .
N81 C81 1.485(9) .
N81 C83 1.488(9) .
N81 C87 1.496(8) .
N82 C93 1.466(9) .
N82 C82 1.478(9) .
N82 C85 1.510(9) .
N83 C92 1.337(9) .
N83 C88 1.369(9) .
N84 C98 1.359(9) .
N84 C94 1.362(9) .
N101 C107 1.461(11) .
N101 C101 1.486(12) .
N101 C103 1.506(11) .
N102 C105 1.455(10) .
N102 C102 1.495(10) .
N102 C113 1.530(10) .
N103 C112 1.338(12) .
N103 C108 1.358(11) .
N104 C114 1.358(11) .
N104 C118 1.385(11) .
C1 C2 1.493(11) .
C1 H1 0.9754 .
C1 H2 0.9421 .
C2 H3 0.9609 .
C2 H4 0.9448 .
C3 C4 1.527(9) .
C3 C19 1.552(9) .
C3 H9 0.9738 .
C5 C6 1.545(11) .
C5 C20 1.547(12) .
C5 H10 0.9744 .
C7 C8 1.516(10) .
C7 H5 0.9705 .
C7 H6 0.9687 .
C8 C9 1.385(11) .
C9 C10 1.373(13) .
C9 H11 0.9485 .
C10 C11 1.384(13) .
C10 H12 0.9551 .
C11 C12 1.375(11) .
C11 H13 0.9552 .
C12 H14 0.9575 .
C13 C14 1.490(12) .
C13 H7 0.9712 .
C13 H8 0.9382 .
C14 C15 1.417(11) .
C15 C16 1.407(16) .
C15 H15 1.0023 .
C16 C17 1.352(16) .
C16 H16 0.9630 .
C17 C18 1.390(13) .
C17 H17 0.9448 .
C18 H18 0.9571 .
C19 H191 0.9753 .
C19 H192 0.9891 .
C19 H193 0.9745 .
C20 H201 0.9941 .
C20 H202 0.9540 .
C20 H203 0.9513 .
C21 C22 1.512(10) .
C21 H21 0.9752 .
C21 H22 0.9360 .
C22 H23 0.9643 .
C22 H24 0.9595 .
C23 C24 1.532(10) .
C23 C39 1.558(11) .
C23 H29 0.9743 .
C24 La4 3.134(7) 2_655
C25 C40 1.514(9) .
C25 C26 1.523(9) .
C25 H30 0.9926 .
C27 C28 1.535(12) .
C27 H25 0.9616 .
C27 H26 0.9643 .
C28 C29 1.378(11) .
C29 C30 1.430(14) .
C29 H31 0.9613 .
C30 C31 1.373(14) .
C30 H32 0.9503 .
C31 C32 1.384(11) .
C31 H33 0.9688 .
C32 H34 0.9373 .
C33 C34 1.504(11) .
C33 H27 0.9656 .
C33 H28 0.9344 .
C34 C35 1.397(10) .
C35 C36 1.407(13) .
C35 H35 0.9883 .
C36 C37 1.388(13) .
C36 H36 0.9569 .
C37 C38 1.380(12) .
C37 H37 0.9407 .
C38 H38 0.9314 .
C39 H391 0.9536 .
C39 H392 0.9485 .
C39 H393 0.9700 .
C40 H401 0.9684 .
C40 H402 0.9498 .
C40 H403 0.9793 .
C41 C42 1.497(11) .
C41 H41 0.9588 .
C41 H42 0.9442 .
C42 H43 0.9439 .
C42 H44 0.9785 .
C43 C59 1.538(10) .
C43 C44 1.537(9) .
C43 H49 0.9318 .
C45 C46 1.516(10) .
C45 C60 1.533(10) .
C45 H50 0.9881 .
C47 C48 1.533(10) .
C47 H45 0.9462 .
C47 H46 0.9490 .
C48 C49 1.363(9) .
C49 C50 1.389(10) .
C49 H51 0.9443 .
C50 C51 1.357(11) .
C50 H52 0.9399 .
C51 C52 1.402(10) .
C51 H53 0.9462 .
C52 H54 0.9454 .
C53 C54 1.485(11) .
C53 H47 0.9841 .
C53 H48 0.9731 .
C54 C55 1.396(11) .
C55 C56 1.377(12) .
C55 H55 0.9455 .
C56 C57 1.321(12) .
C56 H56 0.9491 .
C57 C58 1.397(11) .
C57 H57 0.9549 .
C58 H58 0.9564 .
C59 H591 0.9492 .
C59 H592 0.9526 .
C59 H593 0.9618 .
C60 H601 0.9575 .
C60 H602 0.9605 .
C60 H603 0.9310 .
C61 C62 1.494(10) .
C61 H61 0.9688 .
C61 H62 0.9586 .
C62 H63 0.9777 .
C62 H64 0.9341 .
C63 C64 1.532(9) .
C63 C79 1.536(10) .
C63 H69 0.9610 .
C65 C80 1.552(10) .
C65 C66 1.576(9) .
C65 H70 0.9600 .
C67 C68 1.507(12) .
C67 H65 0.9509 .
C67 H66 0.9663 .
C68 C69 1.389(11) .
C69 C70 1.355(15) .
C69 H71 0.9645 .
C70 C71 1.326(15) .
C70 H72 0.9451 .
C71 C72 1.383(11) .
C71 H73 0.9425 .
C72 H74 0.9825 .
C73 C74 1.502(11) .
C73 H67 0.9530 .
C73 H68 0.9708 .
C74 C75 1.367(10) .
C75 C76 1.372(12) .
C75 H75 0.9877 .
C76 C77 1.376(13) .
C76 H76 0.9493 .
C77 C78 1.374(11) .
C77 H77 0.9422 .
C78 H78 0.9320 .
C79 H791 0.9514 .
C79 H792 0.9488 .
C79 H793 0.9633 .
C80 H801 0.9542 .
C80 H802 0.9499 .
C80 H803 0.9572 .
C81 C82 1.529(11) .
C81 H81 0.9618 .
C81 H82 0.9603 .
C82 H83 0.9459 .
C82 H84 0.9678 .
C83 C84 1.529(9) .
C83 C99 1.538(10) .
C83 H89 0.9557 .
C85 C86 1.511(10) .
C85 C100 1.545(10) .
C85 H90 0.9657 .
C87 C88 1.487(11) .
C87 H85 0.9657 .
C87 H86 0.9404 .
C88 C89 1.387(10) .
C89 C90 1.382(12) .
C89 H91 0.9598 .
C90 C91 1.398(12) .
C90 H92 0.9523 .
C91 C92 1.385(9) .
C91 H93 0.9313 .
C92 H94 0.9646 .
C93 C94 1.481(10) .
C93 H87 0.9450 .
C93 H88 0.9880 .
C94 C95 1.380(11) .
C95 C96 1.407(12) .
C95 H95 0.9520 .
C96 C97 1.373(12) .
C96 H96 0.9711 .
C97 C98 1.338(11) .
C97 H97 0.9874 .
C98 H98 0.9623 .
C99 H991 0.9537 .
C99 H992 0.9458 .
C99 H993 0.9774 .
C100 H994 0.9589 .
C100 H995 0.9431 .
C100 H996 0.9596 .
C101 C102 1.497(12) .
C101 H101 0.9732 .
C101 H102 0.9530 .
C102 H103 0.9722 .
C102 H104 0.9314 .
C103 C119 1.510(11) .
C103 C104 1.540(10) .
C103 H109 0.9510 .
C105 C120 1.527(11) .
C105 C106 1.543(10) .
C105 H110 0.9753 .
C107 C108 1.466(15) .
C107 H105 0.9603 .
C107 H106 0.9455 .
C108 C109 1.363(13) .
C109 C110 1.401(19) .
C109 H111 0.9676 .
C110 C111 1.322(17) .
C110 H112 1.0143 .
C111 C112 1.370(13) .
C111 H113 1.0101 .
C112 H114 0.9377 .
C113 C114 1.468(13) .
C113 H107 0.9556 .
C113 H108 0.9407 .
C114 C115 1.388(11) .
C115 C116 1.382(15) .
C115 H115 0.9705 .
C116 C117 1.326(15) .
C116 H116 0.9925 .
C117 C118 1.393(12) .
C117 H117 0.9708 .
C118 H118 0.9782 .
C119 H119 0.9916 .
C119 H120 0.9322 .
C119 H121 0.9457 .
C120 H123 0.9659 .
C120 H124 0.9598 .
C120 H125 0.9189 .
