#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:30:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180265 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/51/7115141.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_7115141
loop_
_publ_author_name
'Bretonnière, Yann'
'Mazzanti, Marinella'
'Wietzke, Raphael'
'Pécaut, Jacques'
_publ_section_title
;
 Unprecedented self-assembly of M3L2 trinuclear lanthanide complexes
 assisted by a flexible tripodal ligand containing terpyridine binding
 units
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1543
_journal_paper_doi               10.1039/b004152l
_journal_year                    2000
_chemical_formula_sum            'C121 H104 F27 La3 N28 O37 S9'
_chemical_formula_weight         3760.59
_chemical_name_common
'[La3(?3-trenterpy)2(Otf)4(H2O)2](Otf)5.2H2O.2CH3CN'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2737(9)
_cell_length_b                   26.4590(12)
_cell_length_c                   30.2609(14)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      29.12
_cell_measurement_theta_min      1.51
_cell_volume                     15396.7(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_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  0.1029
_diffrn_reflns_av_sigmaI/netI    0.1779
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            50062
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7520
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.498
_refine_diff_density_min         -2.400
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         18848
_refine_ls_number_restraints     999
_refine_ls_restrained_S_all      1.319
_refine_ls_R_factor_all          0.2163
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.934
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2492
_refine_ls_wR_factor_ref         0.2881
_reflns_number_gt                7659
_reflns_number_total             18848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004152l.txt
_cod_data_source_block           La3(trenterpy)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7115141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.5000 0.41368(2) 0.2500 0.03918(15) Uani 1 2 d SU
La2 La 0.53770(2) 0.739366(16) 0.090490(13) 0.05164(12) Uani 1 1 d U
O1 O 0.5697(2) 0.48675(16) 0.22640(13) 0.0442(11) Uani 1 1 d U
O2 O 0.5740(3) 0.73183(17) 0.17160(15) 0.0631(15) Uani 1 1 d U
O3 O 0.5344(3) 0.66882(16) 0.38022(15) 0.0601(14) Uani 1 1 d U
O4 O 0.6263(3) 0.66801(18) 0.10525(18) 0.0712(15) Uani 1 1 d U
N1 N 0.6481(5) 0.6269(2) 0.2714(2) 0.120(3) Uani 1 1 d U
N11 N 0.6218(3) 0.5362(2) 0.17869(19) 0.0601(16) Uani 1 1 d U
H11N H 0.6426 0.5391 0.1538 0.072 Uiso 1 1 calc R
N12 N 0.5732(3) 0.4057(2) 0.17543(16) 0.0502(14) Uani 1 1 d U
N13 N 0.4879(4) 0.3285(2) 0.19622(19) 0.0659(16) Uani 1 1 d U
N14 N 0.3775(4) 0.3606(2) 0.23825(18) 0.0594(15) Uani 1 1 d U
N21 N 0.5912(4) 0.7574(2) 0.24202(19) 0.068(2) Uani 1 1 d U
H21N H 0.5975 0.7826 0.2608 0.082 Uiso 1 1 calc R
N22 N 0.5719(4) 0.8248(2) 0.1392(2) 0.0654(17) Uani 1 1 d U
N23 N 0.5222(4) 0.8343(2) 0.05412(19) 0.0654(17) Uani 1 1 d U
N24 N 0.4395(4) 0.7607(2) 0.0228(2) 0.0650(16) Uani 1 1 d U
N41 N 0.5584(3) 0.5869(2) 0.37168(18) 0.0515(15) Uani 1 1 d U
H41N H 0.5626 0.5566 0.3837 0.062 Uiso 1 1 calc R
N42 N 0.4935(3) 0.6561(2) 0.46126(18) 0.0543(16) Uani 1 1 d U
N43 N 0.4069(3) 0.7271(2) 0.48900(18) 0.0591(17) Uani 1 1 d U
N44 N 0.3328(3) 0.7762(2) 0.42369(19) 0.0641(18) Uani 1 1 d U
C1 C 0.6658(5) 0.5875(3) 0.2426(2) 0.075(2) Uani 1 1 d U
H1A H 0.6712 0.5555 0.2596 0.090 Uiso 1 1 calc R
H1B H 0.7110 0.5953 0.2304 0.090 Uiso 1 1 calc R
C2 C 0.6136(4) 0.5807(3) 0.2066(3) 0.067(2) Uani 1 1 d U
H2A H 0.6134 0.6111 0.1875 0.080 Uiso 1 1 calc R
H2B H 0.5675 0.5787 0.2191 0.080 Uiso 1 1 calc R
C3 C 0.5988(3) 0.4926(3) 0.1905(2) 0.0439(16) Uani 1 1 d U
C4 C 0.6069(3) 0.4459(3) 0.16136(19) 0.0440(16) Uani 1 1 d U
C5 C 0.6480(4) 0.4453(3) 0.1264(2) 0.064(2) Uani 1 1 d U
H5A H 0.6721 0.4748 0.1182 0.077 Uiso 1 1 calc R
C6 C 0.6536(4) 0.4005(4) 0.1032(3) 0.082(2) Uani 1 1 d U
H6A H 0.6806 0.3990 0.0781 0.099 Uiso 1 1 calc R
C7 C 0.6194(5) 0.3584(4) 0.1170(3) 0.088(3) Uani 1 1 d U
H7A H 0.6230 0.3274 0.1015 0.105 Uiso 1 1 calc R
C8 C 0.5782(4) 0.3612(3) 0.1546(2) 0.062(2) Uani 1 1 d U
C9 C 0.5394(5) 0.3177(3) 0.1715(2) 0.064(2) Uani 1 1 d U
C10 C 0.5527(6) 0.2677(3) 0.1609(3) 0.090(3) Uani 1 1 d U
H10A H 0.5907 0.2589 0.1440 0.108 Uiso 1 1 calc R
C11 C 0.5085(7) 0.2312(4) 0.1760(3) 0.111(3) Uani 1 1 d U
H11A H 0.5167 0.1966 0.1698 0.133 Uiso 1 1 calc R
C12 C 0.4537(6) 0.2443(3) 0.1993(3) 0.099(3) Uani 1 1 d U
H12A H 0.4223 0.2193 0.2085 0.119 Uiso 1 1 calc R
C13 C 0.4448(5) 0.2927(3) 0.2092(3) 0.073(2) Uani 1 1 d U
C14 C 0.3820(5) 0.3115(3) 0.2305(3) 0.076(2) Uani 1 1 d U
C15 C 0.3280(6) 0.2783(4) 0.2423(3) 0.117(3) Uani 1 1 d U
H15A H 0.3319 0.2428 0.2385 0.140 Uiso 1 1 calc R
C16 C 0.2707(6) 0.2988(4) 0.2591(4) 0.121(3) Uani 1 1 d U
H16A H 0.2332 0.2778 0.2665 0.145 Uiso 1 1 calc R
C17 C 0.2677(5) 0.3496(4) 0.2654(3) 0.096(3) Uani 1 1 d U
H17A H 0.2285 0.3646 0.2778 0.115 Uiso 1 1 calc R
C18 C 0.3214(4) 0.3785(3) 0.2538(2) 0.073(2) Uani 1 1 d U
H18A H 0.3179 0.4140 0.2572 0.088 Uiso 1 1 calc R
C21 C 0.6580(4) 0.6793(3) 0.2584(2) 0.068(2) Uani 1 1 d U
H21A H 0.6757 0.6806 0.2284 0.081 Uiso 1 1 calc R
H21B H 0.6925 0.6958 0.2794 0.081 Uiso 1 1 calc R
C22 C 0.5897(4) 0.7062(3) 0.2585(2) 0.059(2) Uani 1 1 d U
H22A H 0.5545 0.6868 0.2402 0.071 Uiso 1 1 calc R
H22B H 0.5748 0.7068 0.2892 0.071 Uiso 1 1 calc R
C23 C 0.5833(4) 0.7670(3) 0.1987(2) 0.059(2) Uani 1 1 d U
C24 C 0.5834(5) 0.8205(3) 0.1833(2) 0.067(2) Uani 1 1 d U
C25 C 0.5977(6) 0.8615(3) 0.2093(3) 0.103(4) Uani 1 1 d U
H25A H 0.6049 0.8576 0.2405 0.124 Uiso 1 1 calc R
C26 C 0.6018(7) 0.9084(3) 0.1905(4) 0.128(5) Uani 1 1 d U
H26A H 0.6138 0.9369 0.2085 0.154 Uiso 1 1 calc R
C27 C 0.5886(7) 0.9138(3) 0.1456(4) 0.114(4) Uani 1 1 d U
H27A H 0.5891 0.9463 0.1322 0.137 Uiso 1 1 calc R
C28 C 0.5746(5) 0.8711(3) 0.1203(3) 0.079(3) Uani 1 1 d U
C29 C 0.5600(6) 0.8731(3) 0.0717(3) 0.087(3) Uani 1 1 d U
C30 C 0.5786(7) 0.9141(4) 0.0464(4) 0.120(4) Uani 1 1 d U
H30A H 0.6028 0.9421 0.0597 0.144 Uiso 1 1 calc R
C31 C 0.5611(7) 0.9132(4) 0.0011(4) 0.144(4) Uani 1 1 d U
H31A H 0.5802 0.9374 -0.0178 0.173 Uiso 1 1 calc R
C32 C 0.5183(7) 0.8789(4) -0.0151(3) 0.115(4) Uani 1 1 d U
H32A H 0.4997 0.8812 -0.0450 0.138 Uiso 1 1 calc R
C33 C 0.4994(5) 0.8382(3) 0.0120(3) 0.075(2) Uani 1 1 d U
C34 C 0.4471(5) 0.7993(3) -0.0039(2) 0.068(2) Uani 1 1 d U
C35 C 0.4048(6) 0.8054(4) -0.0422(3) 0.093(3) Uani 1 1 d U
H35A H 0.4142 0.8321 -0.0619 0.112 Uiso 1 1 calc R
C36 C 0.3478(5) 0.7728(4) -0.0528(3) 0.089(3) Uani 1 1 d U
H36A H 0.3176 0.7779 -0.0785 0.107 Uiso 1 1 calc R
C37 C 0.3383(5) 0.7346(4) -0.0251(3) 0.084(3) Uani 1 1 d U
H37A H 0.3011 0.7115 -0.0311 0.101 Uiso 1 1 calc R
C38 C 0.3834(5) 0.7288(3) 0.0127(3) 0.073(2) Uani 1 1 d U
H38A H 0.3754 0.7018 0.0324 0.087 Uiso 1 1 calc R
C41 C 0.6420(4) 0.6174(3) 0.3189(2) 0.065(2) Uani 1 1 d U
H41A H 0.6472 0.6495 0.3356 0.078 Uiso 1 1 calc R
H41B H 0.6791 0.5939 0.3302 0.078 Uiso 1 1 calc R
C42 C 0.5720(4) 0.5947(3) 0.3252(2) 0.058(2) Uani 1 1 d U
H42A H 0.5356 0.6171 0.3113 0.070 Uiso 1 1 calc R
H42B H 0.5686 0.5618 0.3096 0.070 Uiso 1 1 calc R
C43 C 0.5396(4) 0.6262(2) 0.3956(2) 0.0467(17) Uani 1 1 d U
C44 C 0.5246(4) 0.6174(3) 0.4435(2) 0.0574(19) Uani 1 1 d U
C45 C 0.5422(4) 0.5732(3) 0.4665(2) 0.055(2) Uani 1 1 d U
H45A H 0.5638 0.5456 0.4529 0.066 Uiso 1 1 calc R
C46 C 0.5260(4) 0.5718(3) 0.5115(2) 0.060(2) Uani 1 1 d U
H46A H 0.5386 0.5433 0.5294 0.072 Uiso 1 1 calc R
C47 C 0.4925(4) 0.6113(3) 0.5287(2) 0.065(2) Uani 1 1 d U
H47A H 0.4788 0.6096 0.5582 0.078 Uiso 1 1 calc R
C48 C 0.4780(4) 0.6544(3) 0.5034(2) 0.0563(19) Uani 1 1 d U
C49 C 0.4394(4) 0.6979(3) 0.5195(2) 0.067(2) Uani 1 1 d U
C50 C 0.4386(4) 0.7079(4) 0.5647(2) 0.078(2) Uani 1 1 d U
H50A H 0.4646 0.6877 0.5859 0.094 Uiso 1 1 calc R
C51 C 0.3980(5) 0.7487(4) 0.5779(3) 0.097(3) Uani 1 1 d U
H51A H 0.3964 0.7566 0.6084 0.116 Uiso 1 1 calc R
C52 C 0.3614(5) 0.7764(4) 0.5472(3) 0.090(3) Uani 1 1 d U
H52A H 0.3331 0.8035 0.5561 0.108 Uiso 1 1 calc R
C53 C 0.3649(5) 0.7655(3) 0.5021(2) 0.072(2) Uani 1 1 d U
C54 C 0.3206(4) 0.7901(3) 0.4661(2) 0.066(2) Uani 1 1 d U
C55 C 0.2666(4) 0.8237(3) 0.4742(3) 0.072(2) Uani 1 1 d U
H55A H 0.2588 0.8331 0.5038 0.086 Uiso 1 1 calc R
C56 C 0.2262(5) 0.8425(3) 0.4407(3) 0.079(3) Uani 1 1 d U
H56A H 0.1917 0.8671 0.4457 0.095 Uiso 1 1 calc R
C57 C 0.2360(5) 0.8248(3) 0.3981(3) 0.074(2) Uani 1 1 d U
H57A H 0.2052 0.8351 0.3739 0.089 Uiso 1 1 calc R
C58 C 0.2897(5) 0.7926(3) 0.3910(3) 0.071(2) Uani 1 1 d U
H58A H 0.2962 0.7817 0.3617 0.086 Uiso 1 1 calc R
S1 S 0.40440(9) 0.44408(6) 0.13783(5) 0.0408(4) Uani 1 1 d U
F11 F 0.2802(2) 0.4289(2) 0.16549(16) 0.0888(15) Uani 1 1 d U
F12 F 0.2807(3) 0.4551(2) 0.09847(17) 0.0905(17) Uani 1 1 d U
F13 F 0.3053(3) 0.50672(18) 0.15106(19) 0.0957(18) Uani 1 1 d U
O11 O 0.4286(2) 0.45219(16) 0.18375(14) 0.0466(12) Uani 1 1 d U
O12 O 0.4055(2) 0.39274(16) 0.12251(14) 0.0497(13) Uani 1 1 d U
O13 O 0.4315(3) 0.48113(16) 0.10855(14) 0.0552(14) Uani 1 1 d U
C61 C 0.3132(4) 0.4600(3) 0.1378(3) 0.065(2) Uani 1 1 d U
S2 S 0.37877(17) 0.80727(10) 0.13936(8) 0.1093(9) Uani 1 1 d U
F21A F 0.3035(6) 0.8841(4) 0.1240(3) 0.138(3) Uani 0.613(5) 1 d PU
F22A F 0.3369(8) 0.8463(6) 0.0669(3) 0.201(5) Uani 0.613(5) 1 d PU
F23A F 0.4163(6) 0.8849(5) 0.1110(4) 0.183(4) Uani 0.613(5) 1 d PU
F21B F 0.2504(11) 0.8154(9) 0.1300(7) 0.198(6) Uani 0.387(5) 1 d PU
F22B F 0.3003(8) 0.7444(7) 0.1511(6) 0.134(4) Uani 0.387(5) 1 d PU
F23B F 0.2998(9) 0.7671(11) 0.0894(6) 0.195(7) Uani 0.387(5) 1 d PU
O21 O 0.4322(3) 0.77576(19) 0.12535(17) 0.0707(14) Uani 1 1 d U
O22 O 0.3853(4) 0.8223(2) 0.18397(18) 0.103(2) Uani 1 1 d U
C62A C 0.3671(7) 0.8562(5) 0.1067(4) 0.126(3) Uani 1 1 d U
C62B C 0.2977(7) 0.7784(6) 0.1284(5) 0.136(3) Uani 1 1 d U
S3 S 0.3258(2) 0.44074(12) -0.05227(12) 0.2206(19) Uani 1 1 d GU
F31 F 0.2207(4) 0.4536(3) -0.0146(4) 0.349(6) Uani 1 1 d GU
F32 F 0.2655(5) 0.5156(2) -0.0317(3) 0.417(5) Uani 1 1 d GU
F33 F 0.3083(6) 0.4768(3) 0.0183(2) 0.456(7) Uani 1 1 d GU
O31 O 0.3329(3) 0.39694(18) -0.03159(18) 0.153(3) Uani 1 1 d GU
O32 O 0.2877(4) 0.4406(2) -0.09066(18) 0.416(5) Uani 1 1 d GU
O33 O 0.3855(3) 0.4662(2) -0.0522(3) 0.362(6) Uani 1 1 d GU
C63 C 0.2779(4) 0.4735(2) -0.0186(2) 0.233(4) Uani 1 1 d GU
O101 O 0.2025(7) 0.4697(4) 0.2901(3) 0.207(5) Uani 1 1 d U
S4 S 0.2118(2) 0.33909(16) -0.16166(12) 0.1949(17) Uani 1 1 d GU
F41 F 0.1978(9) 0.3800(3) -0.0840(3) 0.493(5) Uani 1 1 d GU
F42 F 0.1048(6) 0.3758(5) -0.1245(5) 0.661(8) Uani 1 1 d GU
F43 F 0.1806(8) 0.4304(3) -0.1400(3) 0.690(8) Uani 1 1 d GU
O41 O 0.2829(3) 0.3550(4) -0.1578(3) 0.303(7) Uani 1 1 d GU
O42 O 0.1971(5) 0.2904(2) -0.1429(2) 0.281(7) Uiso 1 1 d GU
O43 O 0.1788(5) 0.3487(3) -0.2052(2) 0.379(7) Uani 1 1 d GU
C64 C 0.1715(6) 0.3833(3) -0.1259(3) 1.800 Uiso 1 1 d GU
N201 N 0.2187(13) 0.5778(7) 0.0367(8) 0.353(10) Uani 1 1 d U
C201 C 0.2770(7) 0.6193(5) 0.0226(7) 0.220(8) Uani 1 1 d U
S5 S 0.94091(19) 0.43127(14) -0.13795(13) 0.0673(12) Uiso 0.50 1 d PGU
F51 F 0.8252(4) 0.3847(3) -0.1336(3) 0.495(9) Uani 0.50 1 d PGU
F52 F 0.8687(4) 0.3774(3) -0.1935(3) 0.097(3) Uiso 0.50 1 d PGU
F53 F 0.8236(4) 0.4462(3) -0.1783(3) 0.165(6) Uani 0.50 1 d PGU
O51 O 0.9193(3) 0.4642(2) -0.1055(2) 0.143(5) Uani 0.50 1 d PGU
O52 O 0.9758(3) 0.3870(2) -0.1226(2) 0.113(5) Uani 0.50 1 d PGU
O53 O 0.9715(3) 0.4569(2) -0.1727(2) 0.141(5) Uani 0.50 1 d PGU
C65 C 0.8610(3) 0.4087(2) -0.1621(2) 0.24(2) Uiso 0.50 1 d PGU
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
O1 La1 O1 77.92(19) 2_655 .
O1 La1 O11 69.13(13) 2_655 .
O1 La1 O11 74.84(14) . .
O1 La1 O11 74.84(14) 2_655 2_655
O1 La1 O11 69.13(13) . 2_655
O11 La1 O11 133.19(19) . 2_655
O1 La1 N14 87.65(16) 2_655 .
O1 La1 N14 146.73(16) . .
O11 La1 N14 72.02(16) . .
O11 La1 N14 135.63(15) 2_655 .
O1 La1 N14 146.73(16) 2_655 2_655
O1 La1 N14 87.64(16) . 2_655
O11 La1 N14 135.63(15) . 2_655
O11 La1 N14 72.02(16) 2_655 2_655
N14 La1 N14 118.5(3) . 2_655
O1 La1 N12 60.43(15) 2_655 2_655
O1 La1 N12 127.76(15) . 2_655
O11 La1 N12 113.20(16) . 2_655
O11 La1 N12 70.54(15) 2_655 2_655
N14 La1 N12 65.39(16) . 2_655
N14 La1 N12 109.78(17) 2_655 2_655
O1 La1 N12 127.76(15) 2_655 .
O1 La1 N12 60.43(15) . .
O11 La1 N12 70.54(15) . .
O11 La1 N12 113.20(16) 2_655 .
N14 La1 N12 109.77(17) . .
N14 La1 N12 65.38(16) 2_655 .
N12 La1 N12 171.2(2) 2_655 .
O1 La1 N13 119.19(16) 2_655 2_655
O1 La1 N13 140.63(18) . 2_655
O11 La1 N13 142.99(17) . 2_655
O11 La1 N13 81.11(16) 2_655 2_655
N14 La1 N13 72.44(19) . 2_655
N14 La1 N13 58.19(19) 2_655 2_655
N12 La1 N13 58.99(18) 2_655 2_655
N12 La1 N13 113.03(18) . 2_655
O1 La1 N13 140.63(18) 2_655 .
O1 La1 N13 119.19(16) . .
O11 La1 N13 81.11(16) . .
O11 La1 N13 142.99(17) 2_655 .
N14 La1 N13 58.19(19) . .
N14 La1 N13 72.44(19) 2_655 .
N12 La1 N13 113.03(18) 2_655 .
N12 La1 N13 58.99(18) . .
N13 La1 N13 71.7(2) 2_655 .
O2 La2 O3 73.86(16) . 2_655
O2 La2 O21 78.63(17) . .
O3 La2 O21 70.10(15) 2_655 .
O2 La2 O4 68.49(17) . .
O3 La2 O4 76.71(16) 2_655 .
O21 La2 O4 138.44(17) . .
O2 La2 N43 139.00(19) . 2_655
O3 La2 N43 118.78(16) 2_655 2_655
O21 La2 N43 141.81(18) . 2_655
O4 La2 N43 76.66(18) . 2_655
O2 La2 N44 89.11(18) . 2_655
O3 La2 N44 147.88(18) 2_655 2_655
O21 La2 N44 133.87(18) . 2_655
O4 La2 N44 71.70(18) . 2_655
N43 La2 N44 59.13(18) 2_655 2_655
O2 La2 N23 118.60(16) . .
O3 La2 N23 140.23(18) 2_655 .
O21 La2 N23 75.63(18) . .
O4 La2 N23 142.67(19) . .
N43 La2 N23 78.07(18) 2_655 .
N44 La2 N23 71.8(2) 2_655 .
O2 La2 N42 121.92(16) . 2_655
O3 La2 N42 60.14(15) 2_655 2_655
O21 La2 N42 112.97(17) . 2_655
O4 La2 N42 68.03(17) . 2_655
N43 La2 N42 58.89(17) 2_655 2_655
N44 La2 N42 111.24(18) 2_655 2_655
N23 La2 N42 119.40(18) . 2_655
O2 La2 N24 151.03(18) . .
O3 La2 N24 92.60(18) 2_655 .
O21 La2 N24 72.65(18) . .
O4 La2 N24 134.19(18) . .
N43 La2 N24 69.97(19) 2_655 .
N44 La2 N24 113.52(19) 2_655 .
N23 La2 N24 57.61(19) . .
N42 La2 N24 68.11(18) 2_655 .
O2 La2 N22 60.14(16) . .
O3 La2 N22 122.47(16) 2_655 .
O21 La2 N22 68.67(19) . .
O4 La2 N22 112.25(19) . .
N43 La2 N22 118.53(18) 2_655 .
N44 La2 N22 66.70(19) 2_655 .
N23 La2 N22 58.68(18) . .
N42 La2 N22 177.38(17) 2_655 .
N24 La2 N22 110.96(19) . .
C3 O1 La1 128.4(4) . .
C23 O2 La2 127.0(4) . .
C43 O3 La2 125.7(4) . 2_655
C1 N1 C41 120.9(6) . .
C1 N1 C21 119.5(6) . .
C41 N1 C21 116.5(6) . .
C3 N11 C2 120.4(6) . .
C8 N12 C4 119.9(6) . .
C8 N12 La1 120.6(5) . .
C4 N12 La1 119.4(4) . .
C9 N13 C13 121.6(7) . .
C9 N13 La1 118.2(5) . .
C13 N13 La1 115.5(5) . .
C14 N14 C18 119.2(7) . .
C14 N14 La1 117.3(6) . .
C18 N14 La1 119.7(5) . .
C23 N21 C22 121.0(6) . .
C28 N22 C24 119.1(6) . .
C28 N22 La2 122.2(5) . .
C24 N22 La2 118.7(4) . .
C33 N23 C29 117.1(7) . .
C33 N23 La2 118.4(5) . .
C29 N23 La2 119.8(5) . .
C34 N24 C38 117.0(7) . .
C34 N24 La2 121.1(5) . .
C38 N24 La2 121.7(5) . .
C43 N41 C42 119.0(6) . .
C44 N42 C48 120.2(6) . .
C44 N42 La2 118.5(4) . 2_655
C48 N42 La2 121.2(5) . 2_655
C49 N43 C53 119.4(6) . .
C49 N43 La2 119.3(5) . 2_655
C53 N43 La2 116.2(4) . 2_655
C58 N44 C54 118.2(7) . .
C58 N44 La2 122.2(5) . 2_655
C54 N44 La2 117.3(5) . 2_655
N1 C1 C2 111.8(8) . .
C1 C2 N11 115.9(6) . .
O1 C3 N11 121.6(6) . .
O1 C3 C4 117.6(6) . .
N11 C3 C4 120.7(5) . .
N12 C4 C5 124.1(7) . .
N12 C4 C3 112.9(5) . .
C5 C4 C3 122.8(7) . .
C4 C5 C6 118.2(8) . .
C7 C6 C5 119.0(7) . .
C6 C7 C8 120.1(8) . .
N12 C8 C7 118.7(7) . .
N12 C8 C9 117.8(6) . .
C7 C8 C9 123.5(7) . .
N13 C9 C10 119.7(8) . .
N13 C9 C8 116.4(7) . .
C10 C9 C8 123.8(8) . .
C11 C10 C9 117.6(10) . .
C12 C11 C10 120.8(9) . .
C13 C12 C11 118.7(10) . .
N13 C13 C12 121.6(9) . .
N13 C13 C14 115.5(7) . .
C12 C13 C14 122.5(9) . .
N14 C14 C15 120.2(9) . .
N14 C14 C13 117.8(7) . .
C15 C14 C13 122.0(8) . .
C16 C15 C14 118.2(9) . .
C15 C16 C17 119.4(10) . .
C18 C17 C16 118.7(10) . .
N14 C18 C17 124.1(9) . .
N1 C21 C22 108.7(7) . .
N21 C22 C21 114.0(6) . .
O2 C23 N21 120.4(7) . .
O2 C23 C24 120.4(6) . .
N21 C23 C24 119.1(6) . .
C25 C24 N22 121.5(7) . .
C25 C24 C23 125.6(7) . .
N22 C24 C23 112.8(6) . .
C24 C25 C26 119.9(9) . .
C27 C26 C25 119.6(9) . .
C26 C27 C28 118.6(8) . .
N22 C28 C27 121.3(8) . .
N22 C28 C29 116.2(7) . .
C27 C28 C29 122.5(8) . .
N23 C29 C30 122.0(8) . .
N23 C29 C28 115.2(7) . .
C30 C29 C28 122.6(8) . .
C29 C30 C31 118.5(10) . .
C32 C31 C30 119.4(10) . .
C31 C32 C33 119.5(10) . .
N23 C33 C32 122.3(8) . .
N23 C33 C34 115.3(7) . .
C32 C33 C34 122.1(8) . .
N24 C34 C35 121.5(8) . .
N24 C34 C33 115.9(7) . .
C35 C34 C33 122.4(8) . .
C36 C35 C34 121.6(9) . .
C37 C36 C35 117.2(9) . .
C36 C37 C38 119.6(9) . .
N24 C38 C37 123.0(8) . .
N1 C41 C42 108.9(7) . .
N41 C42 C41 113.5(6) . .
O3 C43 N41 122.2(6) . .
O3 C43 C44 119.3(6) . .
N41 C43 C44 118.4(6) . .
N42 C44 C45 123.3(6) . .
N42 C44 C43 113.1(6) . .
C45 C44 C43 123.6(6) . .
C44 C45 C46 116.2(7) . .
C47 C46 C45 119.4(7) . .
C46 C47 C48 120.3(7) . .
N42 C48 C47 120.4(7) . .
N42 C48 C49 116.3(6) . .
C47 C48 C49 123.0(6) . .
N43 C49 C50 122.3(7) . .
N43 C49 C48 116.8(6) . .
C50 C49 C48 120.9(7) . .
C49 C50 C51 117.9(8) . .
C52 C51 C50 119.9(8) . .
C51 C52 C53 120.1(8) . .
N43 C53 C52 120.1(7) . .
N43 C53 C54 115.7(6) . .
C52 C53 C54 123.9(7) . .
N44 C54 C55 120.8(7) . .
N44 C54 C53 116.1(7) . .
C55 C54 C53 123.0(7) . .
C56 C55 C54 120.3(8) . .
C55 C56 C57 118.0(8) . .
C58 C57 C56 120.2(8) . .
N44 C58 C57 122.1(7) . .
O12 S1 O11 116.0(3) . .
O12 S1 O13 115.5(3) . .
O11 S1 O13 112.4(3) . .
O12 S1 C61 104.9(3) . .
O11 S1 C61 102.4(3) . .
O13 S1 C61 103.5(4) . .
S1 O11 La1 144.1(3) . .
F12 C61 F13 108.2(7) . .
F12 C61 F11 106.4(7) . .
F13 C61 F11 108.3(7) . .
F12 C61 S1 112.4(6) . .
F13 C61 S1 110.7(6) . .
F11 C61 S1 110.7(6) . .
O22 S2 O21 115.9(4) . .
O22 S2 C62A 110.9(5) . .
O21 S2 C62A 111.1(5) . .
O22 S2 C62B 109.1(6) . .
O21 S2 C62B 110.2(5) . .
C62A S2 C62B 98.3(7) . .
S2 O21 La2 165.5(3) . .
F23A C62A F22A 120.8(13) . .
F23A C62A F21A 107.2(12) . .
F22A C62A F21A 95.3(11) . .
F23A C62A S2 110.7(11) . .
F22A C62A S2 115.3(11) . .
F21A C62A S2 104.5(8) . .
F22B C62B F23B 113(2) . .
F22B C62B F21B 124.0(18) . .
F23B C62B F21B 106.4(18) . .
F22B C62B S2 103.3(13) . .
F23B C62B S2 101.7(13) . .
F21B C62B S2 106.0(14) . .
O31 S3 O32 116.3 . .
O31 S3 O33 112.5 . .
O32 S3 O33 115.4 . .
O31 S3 C63 102.1 . .
O32 S3 C63 103.8 . .
O33 S3 C63 104.5 . .
F32 C63 F33 107.8 . .
F32 C63 F31 105.6 . .
F33 C63 F31 108.3 . .
F32 C63 S3 112.7 . .
F33 C63 S3 110.1 . .
F31 C63 S3 112.1 . .
O41 S4 O42 116.3 . .
O41 S4 O43 112.5 . .
O42 S4 O43 115.4 . .
O41 S4 C64 102.1 . .
O42 S4 C64 103.8 . .
O43 S4 C64 104.5 . .
F42 C64 F43 107.8 . .
F42 C64 F41 105.6 . .
F43 C64 F41 108.3 . .
F42 C64 S4 112.7 . .
F43 C64 S4 110.1 . .
F41 C64 S4 112.1 . .
O51 S5 O52 116.3 . .
O51 S5 O53 112.5 . .
O52 S5 O53 115.4 . .
O51 S5 C65 102.1 . .
O52 S5 C65 103.8 . .
O53 S5 C65 104.5 . .
F52 C65 F53 107.8 . .
F52 C65 F51 105.6 . .
F53 C65 F51 108.3 . .
F52 C65 S5 112.7 . .
F53 C65 S5 110.1 . .
F51 C65 S5 112.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O1 2.487(4) 2_655
La1 O1 2.487(4) .
La1 O11 2.565(4) .
La1 O11 2.565(4) 2_655
La1 N14 2.750(6) .
La1 N14 2.750(6) 2_655
La1 N12 2.748(5) 2_655
La1 N12 2.748(5) .
La1 N13 2.781(6) 2_655
La1 N13 2.781(6) .
La2 O2 2.514(5) .
La2 O3 2.523(5) 2_655
La2 O21 2.542(5) .
La2 O4 2.565(5) .
La2 N43 2.717(5) 2_655
La2 N44 2.740(6) 2_655
La2 N23 2.750(6) .
La2 N42 2.747(5) 2_655
La2 N24 2.752(7) .
La2 N22 2.753(6) .
O1 C3 1.266(7) .
O2 C23 1.246(8) .
O3 C43 1.222(7) .
O3 La2 2.523(4) 2_655
N1 C1 1.416(10) .
N1 C41 1.472(9) .
N1 C21 1.458(9) .
N11 C3 1.295(8) .
N11 C2 1.463(9) .
N12 C8 1.342(9) .
N12 C4 1.330(9) .
N13 C9 1.314(10) .
N13 C13 1.336(10) .
N14 C14 1.324(10) .
N14 C18 1.298(10) .
N21 C23 1.333(9) .
N21 C22 1.444(9) .
N22 C28 1.354(9) .
N22 C24 1.345(9) .
N23 C33 1.325(10) .
N23 C29 1.349(10) .
N24 C34 1.318(10) .
N24 C38 1.388(10) .
N41 C43 1.331(8) .
N41 C42 1.464(9) .
N42 C44 1.319(9) .
N42 C48 1.329(8) .
N42 La2 2.747(5) 2_655
N43 C49 1.328(9) .
N43 C53 1.372(9) .
N43 La2 2.717(5) 2_655
N44 C58 1.321(10) .
N44 C54 1.370(9) .
N44 La2 2.740(6) 2_655
C1 C2 1.445(11) .
C3 C4 1.531(9) .
C4 C5 1.364(9) .
C5 C6 1.385(11) .
C6 C7 1.373(13) .
C7 C8 1.434(11) .
C8 C9 1.481(11) .
C9 C10 1.388(11) .
C10 C11 1.384(14) .
C11 C12 1.355(16) .
C12 C13 1.330(11) .
C13 C14 1.494(13) .
C14 C15 1.426(13) .
C15 C16 1.359(16) .
C16 C17 1.362(13) .
C17 C18 1.352(11) .
C21 C22 1.497(11) .
C23 C24 1.490(10) .
C24 C25 1.357(11) .
C25 C26 1.369(13) .
C26 C27 1.374(14) .
C27 C28 1.381(12) .
C28 C29 1.481(12) .
C29 C30 1.388(12) .
C30 C31 1.389(15) .
C31 C32 1.300(15) .
C32 C33 1.417(12) .
C33 C34 1.497(12) .
C34 C35 1.379(12) .
C35 C36 1.418(14) .
C36 C37 1.332(13) .
C37 C38 1.399(12) .
C41 C42 1.500(11) .
C43 C44 1.515(9) .
C44 C45 1.392(9) .
C45 C46 1.418(10) .
C46 C47 1.351(11) .
C47 C48 1.392(10) .
C48 C49 1.471(10) .
C49 C50 1.394(10) .
C50 C51 1.407(12) .
C51 C52 1.346(12) .
C52 C53 1.402(10) .
C53 C54 1.490(11) .
C54 C55 1.402(11) .
C55 C56 1.332(11) .
C56 C57 1.397(12) .
C57 C58 1.369(11) .
S1 O12 1.436(5) .
S1 O11 1.451(4) .
S1 O13 1.443(5) .
S1 C61 1.807(9) .
F11 C61 1.363(9) .
F12 C61 1.314(9) .
F13 C61 1.310(9) .
S2 O22 1.405(6) .
S2 O21 1.412(6) .
S2 C62A 1.636(12) .
S2 C62B 1.750(15) .
F21A C62A 1.552(16) .
F22A C62A 1.327(16) .
F23A C62A 1.215(17) .
F21B C62B 1.34(2) .
F22B C62B 1.13(2) .
F23B C62B 1.22(2) .
S3 O31 1.320(3) .
S3 O32 1.333(3) .
S3 O33 1.333(3) .
S3 C63 1.664(4) .
F31 C63 1.234(3) .
F32 C63 1.203(3) .
F33 C63 1.229(3) .
S4 O41 1.430(4) .
S4 O42 1.444(4) .
S4 O43 1.445(4) .
S4 C64 1.804(5) .
F41 C64 1.337(4) .
F42 C64 1.304(4) .
F43 C64 1.332(4) .
N201 C201 1.65(3) .
S5 O51 1.399(3) .
S5 O52 1.412(4) .
S5 O53 1.413(4) .
S5 C65 1.764(4) .
F51 C65 1.307(3) .
F52 C65 1.275(3) .
F53 C65 1.303(3) .
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
N21 H21N O22 0.88 1.98 2.835(8) 162.7 2_655
N41 H41N O13 0.88 2.01 2.865(7) 162.4 2_655
C1 H1B O43 0.99 2.74 3.68(9) 159.2 5_665
C12 H12A O42 0.95 2.95 3.40(5) 110.4 7
C21 H21A O43 0.99 3.04 3.70(11) 125.6 5_665
