#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:00:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179772 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/68/7006870.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_7006870
loop_
_publ_author_name
'Natrajan, Louise'
'Pécaut, Jacques'
'Mazzanti, Marinella'
_publ_section_title
;
 Fixation of atmospheric CO2 by a dimeric lanthanum hydroxide complex;
 assembly of an unusual hexameric carbonate.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1002
_journal_page_last               1005
_journal_paper_doi               10.1039/b514910j
_journal_year                    2006
_chemical_formula_sum            'C132 H140 F18 La6 N32 O38 S6'
_chemical_formula_weight         4150.58
_chemical_name_common            (La6(tpen)4(CO3)6(OTF)6)8CH3CN.2H20
_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
_cell_angle_alpha                100.72(3)
_cell_angle_beta                 105.91(3)
_cell_angle_gamma                118.09(3)
_cell_formula_units_Z            1
_cell_length_a                   15.965(3)
_cell_length_b                   16.947(3)
_cell_length_c                   18.924(4)
_cell_measurement_temperature    298(2)
_cell_volume                     4033(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.779
_diffrn_measured_fraction_theta_max 0.779
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19405
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         16219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0381
_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)+(0.0439P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                12508
_reflns_number_total             16219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b514910j.txt
_cod_data_source_block           struc_[La6(tpen)4(CO3)6(OTF)6]8CH3CN.2H20,_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4033.1(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006870
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 0.360762(18) 0.375811(17) 0.219254(12) 0.02708(6) Uani 1 1 d . . .
La2 La 0.637239(17) 0.797076(16) 0.499336(13) 0.02510(6) Uani 1 1 d . . .
La3 La 0.346606(17) 0.462535(16) 0.430976(12) 0.02442(6) Uani 1 1 d . . .
N1 N 0.3038(3) 0.3172(2) 0.05587(19) 0.0342(8) Uani 1 1 d . . .
N2 N 0.2995(3) 0.4796(2) 0.14907(19) 0.0341(8) Uani 1 1 d . . .
N3 N 0.4457(3) 0.2883(3) 0.1601(2) 0.0429(9) Uani 1 1 d . . .
N4 N 0.2268(3) 0.1814(3) 0.1322(2) 0.0400(9) Uani 1 1 d . . .
N5 N 0.5063(3) 0.5189(3) 0.1951(2) 0.0396(9) Uani 1 1 d . . .
N6 N 0.1641(3) 0.3361(3) 0.1890(2) 0.0400(9) Uani 1 1 d . . .
N31 N 0.7060(3) 0.9895(2) 0.5718(2) 0.0342(8) Uani 1 1 d . . .
N32 N 0.7232(2) 0.9206(2) 0.42384(19) 0.0310(8) Uani 1 1 d . . .
N33 N 0.8356(3) 0.9237(3) 0.6186(2) 0.0379(9) Uani 1 1 d . . .
N34 N 0.5143(3) 0.8334(3) 0.5567(2) 0.0352(8) Uani 1 1 d . . .
N35 N 0.5070(3) 0.8132(2) 0.3788(2) 0.0340(8) Uani 1 1 d . . .
N36 N 0.7757(3) 0.7883(3) 0.4429(2) 0.0346(8) Uani 1 1 d . . .
C1 C 0.3815(4) 0.3049(4) 0.0353(3) 0.0465(12) Uani 1 1 d . . .
H1A H 0.4377 0.3672 0.0413 0.056 Uiso 1 1 calc R . .
H1B H 0.3481 0.2636 -0.0201 0.056 Uiso 1 1 calc R . .
C2 C 0.4280(3) 0.2630(3) 0.0833(2) 0.0374(10) Uani 1 1 d . . .
C3 C 0.4573(4) 0.2067(4) 0.0498(3) 0.0545(13) Uani 1 1 d . . .
H3 H 0.4431 0.1896 -0.0038 0.065 Uiso 1 1 calc R . .
C4 C 0.5083(5) 0.1759(4) 0.0972(3) 0.0690(17) Uani 1 1 d . . .
H4 H 0.5304 0.1389 0.0765 0.083 Uiso 1 1 calc R . .
C5 C 0.5255(5) 0.2009(4) 0.1753(3) 0.0686(17) Uani 1 1 d . . .
H5 H 0.5588 0.1805 0.2083 0.082 Uiso 1 1 calc R . .
C6 C 0.4932(4) 0.2562(4) 0.2040(3) 0.0573(15) Uani 1 1 d . . .
H6 H 0.5050 0.2723 0.2571 0.069 Uiso 1 1 calc R . .
C7 C 0.1996(3) 0.2247(3) 0.0168(2) 0.0416(11) Uani 1 1 d . . .
H7A H 0.1846 0.1977 -0.0385 0.050 Uiso 1 1 calc R . .
H7B H 0.1472 0.2378 0.0187 0.050 Uiso 1 1 calc R . .
C8 C 0.1901(3) 0.1510(3) 0.0529(2) 0.0367(10) Uani 1 1 d . . .
C9 C 0.1395(4) 0.0548(3) 0.0063(3) 0.0517(13) Uani 1 1 d . . .
H9 H 0.1143 0.0351 -0.0485 0.062 Uiso 1 1 calc R . .
C10 C 0.1271(5) -0.0106(4) 0.0419(3) 0.0607(15) Uani 1 1 d . . .
H10 H 0.0927 -0.0755 0.0114 0.073 Uiso 1 1 calc R . .
C11 C 0.1652(5) 0.0195(4) 0.1221(3) 0.0617(15) Uani 1 1 d . . .
H11 H 0.1583 -0.0240 0.1473 0.074 Uiso 1 1 calc R . .
C12 C 0.2140(4) 0.1154(4) 0.1649(3) 0.0540(14) Uani 1 1 d . . .
H12 H 0.2397 0.1357 0.2198 0.065 Uiso 1 1 calc R . .
C13 C 0.3923(3) 0.5771(3) 0.1695(3) 0.0413(11) Uani 1 1 d . . .
H13A H 0.4074 0.6186 0.2204 0.050 Uiso 1 1 calc R . .
H13B H 0.3738 0.6030 0.1307 0.050 Uiso 1 1 calc R . .
C14 C 0.4903(4) 0.5833(3) 0.1736(2) 0.0417(11) Uani 1 1 d . . .
C15 C 0.5654(4) 0.6596(4) 0.1622(3) 0.0556(14) Uani 1 1 d . . .
H15 H 0.5514 0.7021 0.1457 0.067 Uiso 1 1 calc R . .
C16 C 0.6598(5) 0.6712(5) 0.1758(3) 0.0752(19) Uani 1 1 d . . .
H16 H 0.7115 0.7224 0.1695 0.090 Uiso 1 1 calc R . .
C17 C 0.6774(4) 0.6046(5) 0.1992(3) 0.0708(17) Uani 1 1 d . . .
H17 H 0.7408 0.6105 0.2085 0.085 Uiso 1 1 calc R . .
C18 C 0.5986(4) 0.5301(4) 0.2080(3) 0.0541(13) Uani 1 1 d . . .
H18 H 0.6101 0.4858 0.2236 0.065 Uiso 1 1 calc R . .
C19 C 0.2278(3) 0.4925(3) 0.1786(3) 0.0388(10) Uani 1 1 d . . .
H19A H 0.1980 0.5195 0.1472 0.047 Uiso 1 1 calc R . .
H19B H 0.2676 0.5382 0.2329 0.047 Uiso 1 1 calc R . .
C20 C 0.1409(3) 0.3998(3) 0.1752(2) 0.0391(11) Uani 1 1 d . . .
C21 C 0.0449(4) 0.3857(4) 0.1628(3) 0.0582(14) Uani 1 1 d . . .
H21 H 0.0319 0.4321 0.1548 0.070 Uiso 1 1 calc R . .
C22 C -0.0325(5) 0.2997(5) 0.1627(4) 0.0744(18) Uani 1 1 d . . .
H22 H -0.0985 0.2873 0.1538 0.089 Uiso 1 1 calc R . .
C23 C -0.0096(4) 0.2339(4) 0.1760(3) 0.0613(15) Uani 1 1 d . . .
H23 H -0.0600 0.1764 0.1765 0.074 Uiso 1 1 calc R . .
C24 C 0.0872(4) 0.2535(4) 0.1886(3) 0.0523(13) Uani 1 1 d . . .
H24 H 0.1016 0.2081 0.1973 0.063 Uiso 1 1 calc R . .
C25 C 0.2951(4) 0.3891(3) 0.0254(2) 0.0379(10) Uani 1 1 d . . .
H25A H 0.2560 0.3595 -0.0316 0.045 Uiso 1 1 calc R . .
H25B H 0.3644 0.4425 0.0371 0.045 Uiso 1 1 calc R . .
C26 C 0.2415(3) 0.4271(3) 0.0614(2) 0.0376(10) Uani 1 1 d . . .
H26A H 0.2336 0.4702 0.0371 0.045 Uiso 1 1 calc R . .
H26B H 0.1721 0.3736 0.0495 0.045 Uiso 1 1 calc R . .
C31 C 0.7684(4) 1.0197(3) 0.6572(2) 0.0414(11) Uani 1 1 d . . .
H31A H 0.7227 0.9849 0.6804 0.050 Uiso 1 1 calc R . .
H31B H 0.7992 1.0878 0.6833 0.050 Uiso 1 1 calc R . .
C32 C 0.8539(3) 1.0012(3) 0.6715(2) 0.0371(10) Uani 1 1 d . . .
C33 C 0.9469(4) 1.0603(4) 0.7403(3) 0.0534(13) Uani 1 1 d . . .
H33 H 0.9597 1.1152 0.7753 0.064 Uiso 1 1 calc R . .
C34 C 1.0192(4) 1.0360(4) 0.7553(3) 0.0591(15) Uani 1 1 d . . .
H34 H 1.0814 1.0744 0.8008 0.071 Uiso 1 1 calc R . .
C35 C 0.9986(4) 0.9541(4) 0.7024(3) 0.0552(14) Uani 1 1 d . . .
H35 H 1.0453 0.9352 0.7122 0.066 Uiso 1 1 calc R . .
C36 C 0.9072(4) 0.9016(3) 0.6347(3) 0.0458(12) Uani 1 1 d . . .
H36 H 0.8943 0.8477 0.5982 0.055 Uiso 1 1 calc R . .
C37 C 0.6150(4) 0.9970(3) 0.5623(3) 0.0419(11) Uani 1 1 d . . .
H37A H 0.5809 0.9882 0.5078 0.050 Uiso 1 1 calc R . .
H37B H 0.6393 1.0610 0.5957 0.050 Uiso 1 1 calc R . .
C38 C 0.5365(3) 0.9230(3) 0.5837(2) 0.0359(10) Uani 1 1 d . . .
C39 C 0.4890(4) 0.9464(4) 0.6267(3) 0.0468(12) Uani 1 1 d . . .
H39 H 0.5079 1.0097 0.6460 0.056 Uiso 1 1 calc R . .
C40 C 0.4137(4) 0.8762(4) 0.6411(3) 0.0566(14) Uani 1 1 d . . .
H40 H 0.3798 0.8907 0.6690 0.068 Uiso 1 1 calc R . .
C41 C 0.3899(4) 0.7843(4) 0.6132(3) 0.0533(13) Uani 1 1 d . . .
H41 H 0.3391 0.7350 0.6217 0.064 Uiso 1 1 calc R . .
C42 C 0.4422(3) 0.7660(3) 0.5724(3) 0.0410(11) Uani 1 1 d . . .
H42 H 0.4267 0.7037 0.5549 0.049 Uiso 1 1 calc R . .
C43 C 0.6510(3) 0.8651(3) 0.3386(2) 0.0365(10) Uani 1 1 d . . .
H43A H 0.6527 0.8087 0.3206 0.044 Uiso 1 1 calc R . .
H43B H 0.6752 0.9046 0.3085 0.044 Uiso 1 1 calc R . .
C44 C 0.5399(3) 0.8335(3) 0.3223(2) 0.0303(9) Uani 1 1 d . . .
C45 C 0.4743(4) 0.8227(3) 0.2504(3) 0.0428(11) Uani 1 1 d . . .
H45 H 0.4991 0.8381 0.2127 0.051 Uiso 1 1 calc R . .
C46 C 0.3716(4) 0.7887(3) 0.2360(3) 0.0465(12) Uani 1 1 d . . .
H46 H 0.3260 0.7802 0.1880 0.056 Uiso 1 1 calc R . .
C47 C 0.3374(3) 0.7678(3) 0.2933(3) 0.0464(12) Uani 1 1 d . . .
H47 H 0.2685 0.7451 0.2849 0.056 Uiso 1 1 calc R . .
C48 C 0.4071(3) 0.7809(3) 0.3637(3) 0.0401(11) Uani 1 1 d . . .
H48 H 0.3837 0.7668 0.4024 0.048 Uiso 1 1 calc R . .
C49 C 0.8280(3) 0.9442(3) 0.4339(3) 0.0386(11) Uani 1 1 d . . .
H49A H 0.8779 0.9912 0.4869 0.046 Uiso 1 1 calc R . .
H49B H 0.8469 0.9736 0.3967 0.046 Uiso 1 1 calc R . .
C50 C 0.8360(3) 0.8587(3) 0.4217(2) 0.0334(10) Uani 1 1 d . . .
C51 C 0.9042(4) 0.8540(4) 0.3927(3) 0.0498(13) Uani 1 1 d . . .
H51 H 0.9445 0.9032 0.3780 0.060 Uiso 1 1 calc R . .
C52 C 0.9126(4) 0.7765(4) 0.3856(4) 0.0658(16) Uani 1 1 d . . .
H52 H 0.9598 0.7733 0.3674 0.079 Uiso 1 1 calc R . .
C53 C 0.8500(4) 0.7027(4) 0.4060(3) 0.0566(14) Uani 1 1 d . . .
H53 H 0.8537 0.6490 0.4012 0.068 Uiso 1 1 calc R . .
C54 C 0.7823(4) 0.7114(4) 0.4335(3) 0.0450(12) Uani 1 1 d . . .
H54 H 0.7392 0.6616 0.4463 0.054 Uiso 1 1 calc R . .
C55 C 0.7716(3) 1.0552(3) 0.5395(3) 0.0411(11) Uani 1 1 d . . .
H55A H 0.8419 1.0699 0.5626 0.049 Uiso 1 1 calc R . .
H55B H 0.7754 1.1152 0.5544 0.049 Uiso 1 1 calc R . .
C56 C 0.7285(3) 1.0115(3) 0.4504(3) 0.0386(10) Uani 1 1 d . . .
H56A H 0.6590 0.9987 0.4272 0.046 Uiso 1 1 calc R . .
H56B H 0.7725 1.0572 0.4318 0.046 Uiso 1 1 calc R . .
C201 C 0.4725(3) 0.6051(3) 0.3743(2) 0.0291(9) Uani 1 1 d . . .
O201 O 0.3977(2) 0.51858(18) 0.32397(15) 0.0291(6) Uani 1 1 d . . .
O202 O 0.5504(2) 0.6611(2) 0.36450(16) 0.0361(7) Uani 1 1 d . . .
O203 O 0.4640(2) 0.63388(18) 0.43990(15) 0.0292(6) Uani 1 1 d . . .
C202 C 0.4367(3) 0.5420(3) 0.6028(2) 0.0290(9) Uani 1 1 d . . .
O211 O 0.4855(2) 0.5259(2) 0.56284(15) 0.0311(6) Uani 1 1 d . . .
O212 O 0.3458(2) 0.5211(2) 0.56141(16) 0.0420(8) Uani 1 1 d . . .
O213 O 0.4776(2) 0.5764(2) 0.67763(15) 0.0389(7) Uani 1 1 d . . .
C203 C 0.3225(3) 0.2771(3) 0.3730(2) 0.0283(9) Uani 1 1 d . . .
O221 O 0.3153(2) 0.30553(19) 0.43875(15) 0.0284(6) Uani 1 1 d . . .
O222 O 0.3030(2) 0.31386(19) 0.32102(15) 0.0308(6) Uani 1 1 d . . .
O223 O 0.3468(2) 0.2165(2) 0.36320(16) 0.0381(7) Uani 1 1 d . . .
N104 N 0.1383(3) 0.3484(3) 0.3984(3) 0.0543(11) Uani 1 1 d . . .
C61 C 0.0545(4) 0.3127(4) 0.3880(3) 0.0590(14) Uani 1 1 d . . .
C62 C -0.0543(5) 0.2677(6) 0.3754(5) 0.120(3) Uani 1 1 d . . .
H10J H -0.0851 0.2935 0.3443 0.181 Uiso 1 1 calc R . .
H10K H -0.0583 0.2804 0.4256 0.181 Uiso 1 1 calc R . .
H10L H -0.0914 0.1994 0.3481 0.181 Uiso 1 1 calc R . .
O1 O 0.2388(3) 0.5361(3) 0.3862(2) 0.0562(9) Uani 1 1 d . . .
H1O H 0.1602 0.5289 0.3871 0.050 Uiso 1 1 d . . .
H2O H 0.2579 0.5521 0.4383 0.050 Uiso 1 1 d . . .
S1 S 0.72513(10) -0.01786(10) 0.18168(8) 0.0538(3) Uani 1 1 d . . .
F1S1 F 0.5938(4) 0.0300(4) 0.1831(3) 0.1245(16) Uani 1 1 d . . .
F2S1 F 0.7241(4) 0.1313(3) 0.1686(3) 0.1322(18) Uani 1 1 d . . .
F3S1 F 0.6031(3) 0.0015(3) 0.0724(2) 0.1067(14) Uani 1 1 d . . .
O1S1 O 0.6438(3) -0.1163(3) 0.1558(2) 0.0691(11) Uani 1 1 d . . .
O2S1 O 0.7772(3) 0.0322(3) 0.2657(2) 0.0796(12) Uani 1 1 d . . .
O3S1 O 0.7934(3) 0.0004(4) 0.1425(3) 0.0949(15) Uani 1 1 d . . .
C1S C 0.6598(5) 0.0387(5) 0.1492(4) 0.0723(17) Uani 1 1 d . . .
S2 S 0.12017(11) 0.65942(12) 0.41321(9) 0.0600(4) Uani 1 1 d . . .
F1S2 F -0.0588(3) 0.5927(3) 0.2985(3) 0.1108(14) Uani 1 1 d . . .
F2S2 F 0.0530(4) 0.5830(4) 0.2616(3) 0.1354(18) Uani 1 1 d . . .
F3S2 F 0.0702(3) 0.7181(3) 0.3020(2) 0.1055(14) Uani 1 1 d . . .
O1S2 O 0.2238(3) 0.7142(3) 0.4198(3) 0.0878(14) Uani 1 1 d . . .
O2S2 O 0.0911(4) 0.7098(3) 0.4602(3) 0.0859(13) Uani 1 1 d . . .
O3S2 O 0.0881(4) 0.5644(3) 0.4130(3) 0.0997(16) Uani 1 1 d . . .
C2S C 0.0421(5) 0.6359(5) 0.3140(4) 0.0721(17) Uani 1 1 d . . .
S3 S 0.04655(12) 0.74308(10) 0.10126(8) 0.0601(4) Uani 1 1 d . . .
F1S3 F -0.0341(3) 0.5667(2) 0.0100(2) 0.0922(12) Uani 1 1 d . . .
F2S3 F 0.1274(3) 0.6610(3) 0.0421(3) 0.1161(15) Uani 1 1 d . . .
F3S3 F 0.0789(4) 0.6111(3) 0.1254(2) 0.1120(15) Uani 1 1 d . . .
O1S3 O -0.0398(4) 0.7047(3) 0.1233(3) 0.0946(14) Uani 1 1 d . . .
O2S3 O 0.0247(4) 0.7655(3) 0.0323(2) 0.0850(14) Uani 1 1 d . . .
O3S3 O 0.1467(3) 0.8123(3) 0.1652(2) 0.0856(13) Uani 1 1 d . . .
C3S C 0.0540(5) 0.6402(4) 0.0692(3) 0.0616(15) Uani 1 1 d . . .
N111 N 0.6234(7) 0.4198(6) 0.0320(5) 0.126(3) Uani 1 1 d . . .
C101 C 0.6929(8) 0.4187(7) 0.0661(6) 0.111(3) Uani 1 1 d . . .
C102 C 0.7794(8) 0.4179(9) 0.1085(6) 0.200(6) Uani 1 1 d . . .
H10A H 0.8290 0.4782 0.1524 0.301 Uiso 1 1 calc R . .
H10B H 0.8115 0.4087 0.0744 0.301 Uiso 1 1 calc R . .
H10C H 0.7569 0.3663 0.1278 0.301 Uiso 1 1 calc R . .
N112 N 0.3594(11) 0.8035(10) 0.0356(9) 0.209(6) Uani 1 1 d . . .
C103 C 0.3318(10) 0.8567(10) 0.0480(8) 0.146(5) Uani 1 1 d . . .
C104 C 0.3057(11) 0.9189(9) 0.0729(10) 0.245(10) Uani 1 1 d . . .
H10D H 0.2695 0.9271 0.0281 0.368 Uiso 1 1 calc R . .
H10E H 0.3679 0.9800 0.1089 0.368 Uiso 1 1 calc R . .
H10F H 0.2612 0.8936 0.0991 0.368 Uiso 1 1 calc R . .
N113 N 0.2016(10) 0.6455(9) 0.7182(8) 0.220(6) Uani 1 1 d . . .
C105 C 0.1817(9) 0.5911(10) 0.6579(9) 0.163(5) Uani 1 1 d . . .
C106 C 0.1537(7) 0.5313(7) 0.5821(6) 0.121(3) Uani 1 1 d . . .
H10G H 0.1822 0.4927 0.5866 0.182 Uiso 1 1 calc R . .
H10H H 0.1807 0.5702 0.5530 0.182 Uiso 1 1 calc R . .
H10I H 0.0789 0.4901 0.5549 0.182 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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'
F F 0.0171 0.0103 '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'
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
_geom_angle_publ_flag
O213 La1 O201 77.76(10) 2_666 . ?
O213 La1 O222 77.00(9) 2_666 . ?
O201 La1 O222 73.85(9) . . ?
O213 La1 N5 76.53(11) 2_666 . ?
O201 La1 N5 80.34(11) . . ?
O222 La1 N5 146.23(10) . . ?
O213 La1 N3 70.65(11) 2_666 . ?
O201 La1 N3 145.39(10) . . ?
O222 La1 N3 111.25(10) . . ?
N5 La1 N3 78.90(12) . . ?
O213 La1 N6 143.83(10) 2_666 . ?
O201 La1 N6 77.86(11) . . ?
O222 La1 N6 70.80(10) . . ?
N5 La1 N6 124.61(12) . . ?
N3 La1 N6 136.71(12) . . ?
O213 La1 N4 115.26(12) 2_666 . ?
O201 La1 N4 146.22(10) . . ?
O222 La1 N4 78.94(10) . . ?
N5 La1 N4 131.86(11) . . ?
N3 La1 N4 64.16(12) . . ?
N6 La1 N4 74.51(12) . . ?
O213 La1 N2 131.88(11) 2_666 . ?
O201 La1 N2 70.07(9) . . ?
O222 La1 N2 124.11(10) . . ?
N5 La1 N2 63.76(11) . . ?
N3 La1 N2 122.81(10) . . ?
N6 La1 N2 61.00(11) . . ?
N4 La1 N2 111.36(11) . . ?
O213 La1 N1 127.75(10) 2_666 . ?
O201 La1 N1 135.12(9) . . ?
O222 La1 N1 140.59(10) . . ?
N5 La1 N1 73.08(11) . . ?
N3 La1 N1 62.54(11) . . ?
N6 La1 N1 88.21(11) . . ?
N4 La1 N1 63.15(11) . . ?
N2 La1 N1 65.90(10) . . ?
O213 La1 La3 73.11(7) 2_666 . ?
O201 La1 La3 36.38(6) . . ?
O222 La1 La3 37.50(6) . . ?
N5 La1 La3 113.59(9) . . ?
N3 La1 La3 137.31(8) . . ?
N6 La1 La3 71.38(9) . . ?
N4 La1 La3 114.47(8) . . ?
N2 La1 La3 98.16(7) . . ?
N1 La1 La3 158.82(7) . . ?
O221 La2 O203 76.81(9) 2_666 . ?
O221 La2 O202 87.31(9) 2_666 . ?
O203 La2 O202 51.10(9) . . ?
O221 La2 O223 50.75(9) 2_666 2_666 ?
O203 La2 O223 86.73(10) . 2_666 ?
O202 La2 O223 128.38(9) . 2_666 ?
O221 La2 N34 110.97(9) 2_666 . ?
O203 La2 N34 76.27(10) . . ?
O202 La2 N34 118.94(10) . . ?
O223 La2 N34 65.38(10) 2_666 . ?
O221 La2 N36 75.62(9) 2_666 . ?
O203 La2 N36 111.04(10) . . ?
O202 La2 N36 65.66(10) . . ?
O223 La2 N36 118.25(10) 2_666 . ?
N34 La2 N36 171.52(11) . . ?
O221 La2 N33 74.18(10) 2_666 . ?
O203 La2 N33 148.84(10) . . ?
O202 La2 N33 137.15(11) . . ?
O223 La2 N33 66.12(10) 2_666 . ?
N34 La2 N33 103.80(11) . . ?
N36 La2 N33 72.35(11) . . ?
O221 La2 N35 150.54(10) 2_666 . ?
O203 La2 N35 75.99(10) . . ?
O202 La2 N35 66.77(10) . . ?
O223 La2 N35 137.68(10) 2_666 . ?
N34 La2 N35 73.02(10) . . ?
N36 La2 N35 104.03(10) . . ?
N33 La2 N35 134.51(11) . . ?
O221 La2 N32 134.29(9) 2_666 . ?
O203 La2 N32 128.43(9) . . ?
O202 La2 N32 85.42(10) . . ?
O223 La2 N32 144.22(10) 2_666 . ?
N34 La2 N32 111.97(10) . . ?
N36 La2 N32 60.32(10) . . ?
N33 La2 N32 81.12(10) . . ?
N35 La2 N32 60.26(10) . . ?
O221 La2 N31 128.06(10) 2_666 . ?
O203 La2 N31 136.17(10) . . ?
O202 La2 N31 143.49(10) . . ?
O223 La2 N31 86.64(10) 2_666 . ?
N34 La2 N31 61.67(11) . . ?
N36 La2 N31 110.20(11) . . ?
N33 La2 N31 60.46(11) . . ?
N35 La2 N31 80.33(11) . . ?
N32 La2 N31 64.00(10) . . ?
O221 La2 C201 80.99(10) 2_666 . ?
O203 La2 C201 26.24(9) . . ?
O202 La2 C201 24.87(9) . . ?
O223 La2 C201 108.55(11) 2_666 . ?
N34 La2 C201 98.64(11) . . ?
N36 La2 C201 87.52(11) . . ?
N33 La2 C201 151.12(11) . . ?
N35 La2 C201 69.60(11) . . ?
N32 La2 C201 107.10(10) . . ?
N31 La2 C201 148.21(11) . . ?
O221 La2 C203 25.81(10) 2_666 2_666 ?
O203 La2 C203 80.96(10) . 2_666 ?
O202 La2 C203 108.85(10) . 2_666 ?
O223 La2 C203 24.94(10) 2_666 2_666 ?
N34 La2 C203 87.73(11) . 2_666 ?
N36 La2 C203 97.55(11) . 2_666 ?
N33 La2 C203 67.96(11) . 2_666 ?
N35 La2 C203 152.80(10) . 2_666 ?
N32 La2 C203 146.80(10) . 2_666 ?
N31 La2 C203 107.65(11) . 2_666 ?
C201 La2 C203 95.33(11) . 2_666 ?
O211 La3 O212 52.47(9) . . ?
O211 La3 O221 81.66(10) . . ?
O212 La3 O221 94.78(10) . . ?
O211 La3 O203 81.27(10) . . ?
O212 La3 O203 91.96(10) . . ?
O221 La3 O203 152.26(9) . . ?
O211 La3 O211 62.86(10) . 2_666 ?
O212 La3 O211 115.31(9) . 2_666 ?
O221 La3 O211 76.29(9) . 2_666 ?
O203 La3 O211 76.50(9) . 2_666 ?
O211 La3 O201 118.43(9) . . ?
O212 La3 O201 142.58(10) . . ?
O221 La3 O201 121.19(9) . . ?
O203 La3 O201 51.55(9) . . ?
O211 La3 O201 68.77(9) 2_666 . ?
O211 La3 O222 119.37(9) . . ?
O212 La3 O222 145.14(10) . . ?
O221 La3 O222 51.46(8) . . ?
O203 La3 O222 121.79(9) . . ?
O211 La3 O222 69.59(9) 2_666 . ?
O201 La3 O222 72.26(8) . . ?
O211 La3 O1 125.62(11) . . ?
O212 La3 O1 83.61(11) . . ?
O221 La3 O1 138.93(10) . . ?
O203 La3 O1 68.56(10) . . ?
O211 La3 O1 140.88(10) 2_666 . ?
O201 La3 O1 75.83(10) . . ?
O222 La3 O1 114.97(10) . . ?
O211 La3 N104 122.45(11) . . ?
O212 La3 N104 78.27(12) . . ?
O221 La3 N104 74.06(11) . . ?
O203 La3 N104 133.68(11) . . ?
O211 La3 N104 148.33(11) 2_666 . ?
O201 La3 N104 118.84(11) . . ?
O222 La3 N104 83.25(12) . . ?
O1 La3 N104 65.41(12) . . ?
O211 La3 C202 26.50(10) . . ?
O212 La3 C202 25.97(10) . . ?
O221 La3 C202 88.00(11) . . ?
O203 La3 C202 86.39(11) . . ?
O211 La3 C202 89.35(10) 2_666 . ?
O201 La3 C202 135.30(10) . . ?
O222 La3 C202 137.01(10) . . ?
O1 La3 C202 105.07(12) . . ?
N104 La3 C202 100.43(13) . . ?
O211 La3 C203 97.03(11) . . ?
O212 La3 C203 121.03(11) . . ?
O221 La3 C203 26.32(9) . . ?
O203 La3 C203 137.02(10) . . ?
O211 La3 C203 65.15(10) 2_666 . ?
O201 La3 C203 95.03(10) . . ?
O222 La3 C203 26.40(9) . . ?
O1 La3 C203 135.83(12) . . ?
N104 La3 C203 83.26(12) . . ?
C202 La3 C203 110.87(11) . . ?
O211 La3 C201 96.34(11) . . ?
O212 La3 C201 118.43(12) . . ?
O221 La3 C201 136.44(10) . . ?
O203 La3 C201 26.57(10) . . ?
O211 La3 C201 64.69(10) 2_666 . ?
O201 La3 C201 26.29(10) . . ?
O222 La3 C201 95.29(10) . . ?
O1 La3 C201 76.21(11) . . ?
N104 La3 C201 136.31(12) . . ?
C202 La3 C201 109.29(12) . . ?
C203 La3 C201 113.47(11) . . ?
C7 N1 C1 110.2(4) . . ?
C7 N1 C25 108.2(3) . . ?
C1 N1 C25 108.0(3) . . ?
C7 N1 La1 107.8(2) . . ?
C1 N1 La1 111.7(2) . . ?
C25 N1 La1 110.9(2) . . ?
C19 N2 C13 107.7(3) . . ?
C19 N2 C26 107.4(3) . . ?
C13 N2 C26 111.0(3) . . ?
C19 N2 La1 110.2(2) . . ?
C13 N2 La1 110.0(2) . . ?
C26 N2 La1 110.5(2) . . ?
C6 N3 C2 117.3(4) . . ?
C6 N3 La1 120.2(3) . . ?
C2 N3 La1 121.7(3) . . ?
C12 N4 C8 117.5(4) . . ?
C12 N4 La1 122.4(3) . . ?
C8 N4 La1 118.7(3) . . ?
C18 N5 C14 118.5(4) . . ?
C18 N5 La1 120.5(3) . . ?
C14 N5 La1 120.9(3) . . ?
C20 N6 C24 117.1(4) . . ?
C20 N6 La1 120.5(3) . . ?
C24 N6 La1 122.4(3) . . ?
C37 N31 C31 109.0(3) . . ?
C37 N31 C55 108.8(3) . . ?
C31 N31 C55 109.1(3) . . ?
C37 N31 La2 109.9(2) . . ?
C31 N31 La2 106.9(2) . . ?
C55 N31 La2 113.0(2) . . ?
C49 N32 C56 108.8(3) . . ?
C49 N32 C43 108.7(3) . . ?
C56 N32 C43 109.6(3) . . ?
C49 N32 La2 112.5(2) . . ?
C56 N32 La2 112.8(2) . . ?
C43 N32 La2 104.4(2) . . ?
C36 N33 C32 118.2(4) . . ?
C36 N33 La2 122.2(3) . . ?
C32 N33 La2 118.2(3) . . ?
C42 N34 C38 117.2(4) . . ?
C42 N34 La2 120.4(3) . . ?
C38 N34 La2 121.2(3) . . ?
C48 N35 C44 117.9(4) . . ?
C48 N35 La2 124.4(3) . . ?
C44 N35 La2 115.8(3) . . ?
C54 N36 C50 118.1(4) . . ?
C54 N36 La2 120.2(3) . . ?
C50 N36 La2 121.7(3) . . ?
N1 C1 C2 115.4(3) . . ?
N3 C2 C3 122.7(4) . . ?
N3 C2 C1 117.3(4) . . ?
C3 C2 C1 119.9(4) . . ?
C2 C3 C4 118.7(5) . . ?
C5 C4 C3 118.7(5) . . ?
C6 C5 C4 119.1(5) . . ?
N3 C6 C5 123.5(4) . . ?
N1 C7 C8 114.5(3) . . ?
N4 C8 C9 121.7(4) . . ?
N4 C8 C7 116.9(4) . . ?
C9 C8 C7 121.3(4) . . ?
C10 C9 C8 119.1(4) . . ?
C9 C10 C11 119.7(5) . . ?
C10 C11 C12 118.4(5) . . ?
N4 C12 C11 123.6(5) . . ?
N2 C13 C14 116.7(4) . . ?
N5 C14 C15 122.2(5) . . ?
N5 C14 C13 117.8(4) . . ?
C15 C14 C13 119.7(5) . . ?
C16 C15 C14 119.1(5) . . ?
C15 C16 C17 118.9(5) . . ?
C18 C17 C16 118.4(6) . . ?
N5 C18 C17 122.7(5) . . ?
N2 C19 C20 112.7(4) . . ?
N6 C20 C21 123.1(4) . . ?
N6 C20 C19 116.6(4) . . ?
C21 C20 C19 120.2(4) . . ?
C20 C21 C22 118.1(5) . . ?
C23 C22 C21 119.1(5) . . ?
C24 C23 C22 119.3(5) . . ?
C23 C24 N6 123.2(5) . . ?
N1 C25 C26 112.2(3) . . ?
N2 C26 C25 113.2(3) . . ?
N31 C31 C32 112.3(4) . . ?
N33 C32 C33 121.5(4) . . ?
N33 C32 C31 118.0(4) . . ?
C33 C32 C31 120.5(4) . . ?
C34 C33 C32 119.1(5) . . ?
C33 C34 C35 119.5(5) . . ?
C36 C35 C34 118.1(5) . . ?
N33 C36 C35 123.6(5) . . ?
N31 C37 C38 112.4(4) . . ?
N34 C38 C39 122.3(4) . . ?
N34 C38 C37 116.1(4) . . ?
C39 C38 C37 121.6(4) . . ?
C40 C39 C38 120.0(5) . . ?
C41 C40 C39 118.2(5) . . ?
C40 C41 C42 119.0(5) . . ?
N34 C42 C41 123.3(5) . . ?
N32 C43 C44 113.0(3) . . ?
N35 C44 C45 122.2(4) . . ?
N35 C44 C43 117.2(3) . . ?
C45 C44 C43 120.6(4) . . ?
C46 C45 C44 118.9(4) . . ?
C47 C46 C45 119.3(4) . . ?
C46 C47 C48 118.7(4) . . ?
N35 C48 C47 123.0(4) . . ?
N32 C49 C50 113.5(3) . . ?
N36 C50 C51 121.8(4) . . ?
N36 C50 C49 116.9(4) . . ?
C51 C50 C49 121.3(4) . . ?
C52 C51 C50 119.6(5) . . ?
C51 C52 C53 119.4(5) . . ?
C54 C53 C52 118.1(5) . . ?
N36 C54 C53 123.1(4) . . ?
N31 C55 C56 112.1(3) . . ?
N32 C56 C55 111.8(3) . . ?
O202 C201 O201 124.7(4) . . ?
O202 C201 O203 118.9(4) . . ?
O201 C201 O203 116.4(3) . . ?
O202 C201 La3 158.9(3) . . ?
O201 C201 La3 60.72(19) . . ?
O203 C201 La3 60.19(19) . . ?
O202 C201 La2 59.8(2) . . ?
O201 C201 La2 175.2(3) . . ?
O203 C201 La2 59.07(19) . . ?
La3 C201 La2 114.45(13) . . ?
C201 O201 La1 142.4(3) . . ?
C201 O201 La3 93.0(2) . . ?
La1 O201 La3 107.86(10) . . ?
C201 O202 La2 95.3(2) . . ?
C201 O203 La3 93.2(2) . . ?
C201 O203 La2 94.7(2) . . ?
La3 O203 La2 152.92(12) . . ?
O213 C202 O212 122.7(4) . . ?
O213 C202 O211 121.6(4) . . ?
O212 C202 O211 115.7(3) . . ?
O213 C202 La3 178.7(3) . . ?
O212 C202 La3 58.5(2) . . ?
O211 C202 La3 57.13(18) . . ?
C202 O211 La3 96.4(2) . . ?
C202 O211 La3 146.5(2) . 2_666 ?
La3 O211 La3 117.14(10) . 2_666 ?
C202 O212 La3 95.5(2) . . ?
C202 O213 La1 135.9(3) . 2_666 ?
O223 C203 O222 124.1(4) . . ?
O223 C203 O221 119.1(3) . . ?
O222 C203 O221 116.8(4) . . ?
O223 C203 La3 159.4(3) . . ?
O222 C203 La3 62.7(2) . . ?
O221 C203 La3 58.5(2) . . ?
O223 C203 La2 60.8(2) . 2_666 ?
O222 C203 La2 175.1(3) . 2_666 ?
O221 C203 La2 58.24(19) . 2_666 ?
La3 C203 La2 112.82(13) . 2_666 ?
C203 O221 La3 95.2(2) . . ?
C203 O221 La2 96.0(2) . 2_666 ?
La3 O221 La2 153.63(12) . 2_666 ?
C203 O222 La1 143.0(2) . . ?
C203 O222 La3 90.9(2) . . ?
La1 O222 La3 105.97(10) . . ?
C203 O223 La2 94.2(2) . 2_666 ?
C61 N104 La3 171.1(5) . . ?
N104 C61 C62 179.0(7) . . ?
O1S1 S1 O3S1 114.5(3) . . ?
O1S1 S1 O2S1 114.8(2) . . ?
O3S1 S1 O2S1 114.5(3) . . ?
O1S1 S1 C1S 104.6(3) . . ?
O3S1 S1 C1S 103.3(3) . . ?
O2S1 S1 C1S 103.2(3) . . ?
F2S1 C1S F3S1 107.3(6) . . ?
F2S1 C1S F1S1 105.9(6) . . ?
F3S1 C1S F1S1 106.0(6) . . ?
F2S1 C1S S1 112.8(5) . . ?
F3S1 C1S S1 113.9(5) . . ?
F1S1 C1S S1 110.5(5) . . ?
O1S2 S2 O2S2 115.9(3) . . ?
O1S2 S2 O3S2 113.2(3) . . ?
O2S2 S2 O3S2 115.8(3) . . ?
O1S2 S2 C2S 103.2(3) . . ?
O2S2 S2 C2S 103.3(3) . . ?
O3S2 S2 C2S 103.0(3) . . ?
F2S2 C2S F1S2 108.7(6) . . ?
F2S2 C2S F3S2 107.2(6) . . ?
F1S2 C2S F3S2 105.8(6) . . ?
F2S2 C2S S2 111.8(5) . . ?
F1S2 C2S S2 112.5(5) . . ?
F3S2 C2S S2 110.5(4) . . ?
O2S3 S3 O3S3 116.1(3) . . ?
O2S3 S3 O1S3 113.3(3) . . ?
O3S3 S3 O1S3 115.4(3) . . ?
O2S3 S3 C3S 103.9(3) . . ?
O3S3 S3 C3S 103.2(3) . . ?
O1S3 S3 C3S 102.4(3) . . ?
F3S3 C3S F1S3 108.8(5) . . ?
F3S3 C3S F2S3 105.1(5) . . ?
F1S3 C3S F2S3 105.6(5) . . ?
F3S3 C3S S3 113.6(4) . . ?
F1S3 C3S S3 112.1(4) . . ?
F2S3 C3S S3 111.0(4) . . ?
N111 C101 C102 179.6(12) . . ?
N112 C103 C104 172.0(18) . . ?
N113 C105 C106 174(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O213 2.409(3) 2_666 ?
La1 O201 2.522(3) . ?
La1 O222 2.544(3) . ?
La1 N5 2.678(4) . ?
La1 N3 2.720(4) . ?
La1 N6 2.742(4) . ?
La1 N4 2.749(4) . ?
La1 N2 2.756(3) . ?
La1 N1 2.800(3) . ?
La1 La3 4.1089(11) . ?
La2 O221 2.546(3) 2_666 ?
La2 O203 2.549(3) . ?
La2 O202 2.571(3) . ?
La2 O223 2.608(3) 2_666 ?
La2 N34 2.733(4) . ?
La2 N36 2.756(3) . ?
La2 N33 2.758(4) . ?
La2 N35 2.787(3) . ?
La2 N32 2.791(3) . ?
La2 N31 2.804(4) . ?
La2 C201 2.961(5) . ?
La2 C203 2.978(4) 2_666 ?
La3 O211 2.455(3) . ?
La3 O212 2.489(3) . ?
La3 O221 2.507(3) . ?
La3 O203 2.548(3) . ?
La3 O211 2.561(3) 2_666 ?
La3 O201 2.561(3) . ?
La3 O222 2.601(3) . ?
La3 O1 2.617(3) . ?
La3 N104 2.748(4) . ?
La3 C202 2.904(4) . ?
La3 C203 2.928(4) . ?
La3 C201 2.932(4) . ?
N1 C7 1.487(5) . ?
N1 C1 1.488(6) . ?
N1 C25 1.487(5) . ?
N2 C19 1.487(5) . ?
N2 C13 1.489(5) . ?
N2 C26 1.495(5) . ?
N3 C6 1.332(6) . ?
N3 C2 1.343(5) . ?
N4 C12 1.337(5) . ?
N4 C8 1.344(5) . ?
N5 C18 1.338(6) . ?
N5 C14 1.339(6) . ?
N6 C20 1.342(6) . ?
N6 C24 1.355(6) . ?
N31 C37 1.481(5) . ?
N31 C31 1.482(5) . ?
N31 C55 1.489(5) . ?
N32 C49 1.471(5) . ?
N32 C56 1.482(5) . ?
N32 C43 1.486(5) . ?
N33 C36 1.340(6) . ?
N33 C32 1.342(5) . ?
N34 C42 1.338(5) . ?
N34 C38 1.340(6) . ?
N35 C48 1.340(5) . ?
N35 C44 1.345(5) . ?
N36 C54 1.340(6) . ?
N36 C50 1.349(5) . ?
C1 C2 1.500(6) . ?
C2 C3 1.375(6) . ?
C3 C4 1.384(7) . ?
C4 C5 1.369(7) . ?
C5 C6 1.362(7) . ?
C7 C8 1.499(6) . ?
C8 C9 1.386(6) . ?
C9 C10 1.367(7) . ?
C10 C11 1.360(7) . ?
C11 C12 1.369(7) . ?
C13 C14 1.498(6) . ?
C14 C15 1.393(6) . ?
C15 C16 1.366(8) . ?
C16 C17 1.402(9) . ?
C17 C18 1.380(7) . ?
C19 C20 1.503(6) . ?
C20 C21 1.378(6) . ?
C21 C22 1.397(7) . ?
C22 C23 1.370(8) . ?
C23 C24 1.358(7) . ?
C25 C26 1.512(6) . ?
C31 C32 1.504(6) . ?
C32 C33 1.400(6) . ?
C33 C34 1.376(7) . ?
C34 C35 1.382(7) . ?
C35 C36 1.375(6) . ?
C37 C38 1.515(6) . ?
C38 C39 1.376(6) . ?
C39 C40 1.375(7) . ?
C40 C41 1.369(7) . ?
C41 C42 1.379(6) . ?
C43 C44 1.507(6) . ?
C44 C45 1.388(6) . ?
C45 C46 1.379(6) . ?
C46 C47 1.373(6) . ?
C47 C48 1.380(6) . ?
C49 C50 1.495(6) . ?
C50 C51 1.374(6) . ?
C51 C52 1.367(7) . ?
C52 C53 1.386(7) . ?
C53 C54 1.374(7) . ?
C55 C56 1.512(6) . ?
C201 O202 1.251(5) . ?
C201 O201 1.300(5) . ?
C201 O203 1.313(5) . ?
C202 O213 1.265(4) . ?
C202 O212 1.278(5) . ?
C202 O211 1.304(5) . ?
O211 La3 2.561(3) 2_666 ?
O213 La1 2.409(3) 2_666 ?
C203 O223 1.259(5) . ?
C203 O222 1.302(5) . ?
C203 O221 1.303(4) . ?
C203 La2 2.978(4) 2_666 ?
O221 La2 2.546(3) 2_666 ?
O223 La2 2.608(3) 2_666 ?
N104 C61 1.116(6) . ?
C61 C62 1.454(8) . ?
S1 O1S1 1.420(4) . ?
S1 O3S1 1.430(4) . ?
S1 O2S1 1.432(4) . ?
S1 C1S 1.787(7) . ?
F1S1 C1S 1.344(7) . ?
F2S1 C1S 1.309(7) . ?
F3S1 C1S 1.316(7) . ?
S2 O1S2 1.419(4) . ?
S2 O2S2 1.433(4) . ?
S2 O3S2 1.440(4) . ?
S2 C2S 1.791(7) . ?
F1S2 C2S 1.330(7) . ?
F2S2 C2S 1.312(7) . ?
F3S2 C2S 1.335(7) . ?
S3 O2S3 1.425(4) . ?
S3 O3S3 1.429(4) . ?
S3 O1S3 1.438(5) . ?
S3 C3S 1.806(6) . ?
F1S3 C3S 1.323(6) . ?
F2S3 C3S 1.330(7) . ?
F3S3 C3S 1.297(6) . ?
N111 C101 1.131(10) . ?
C101 C102 1.402(13) . ?
N112 C103 1.188(16) . ?
C103 C104 1.358(15) . ?
N113 C105 1.178(16) . ?
C105 C106 1.401(15) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O3S2 1.21 1.67 2.817(5) 156.9 .
O1 H2O O212 0.89 2.65 3.405(4) 142.8 .
