#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/95/7019556.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_7019556
loop_
_publ_author_name
'Deacon, Glen B.'
'Forsyth, Craig M.'
'Junk, Peter C.'
'Kelly, Rory P.'
'Urbatsch, Aron'
'Wang, Jun'
_publ_section_title
;
 The effects of light lanthanoid elements (La, Ce, Nd) on (Ar)CF-Ln
 coordination and C-F activation in
 N,N-dialkyl-N'-2,3,5,6-tetrafluorophenylethane-1,2-diaminate complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8624
_journal_page_last               8634
_journal_paper_doi               10.1039/c2dt30604b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C60 H66 F27 La3 N12,1.5(C7 H8)'
_chemical_formula_sum            'C70.5 H78 F27 La3 N12'
_chemical_formula_weight         2023.18
_chemical_name_systematic
;
hexa(N,N-dimethyl-N'-(2,3,5,6-tetrafluorophenyl)ethylenediamine-F,N,N')
-tris-fluoro-trislanthanum(iii) toluene solvate
;
_chemical_temperature_decomposition 508.15
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   22.6999(3)
_cell_length_b                   22.6999(3)
_cell_length_c                   53.1241(12)
_cell_measurement_reflns_used    259544
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      30.095
_cell_measurement_theta_min      1.790
_cell_volume                     23706.6(7)
_computing_cell_refinement       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_collection       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_reduction        'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            178478
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_T_max  0.8900
_exptl_absorpt_correction_T_min  0.5487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             11988
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.327
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9264
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0368P)²+848.8799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                6352
_reflns_number_total             9264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30604b.txt
_cod_data_source_block           '[LaF(p-HC6F4NC2H4NMe2)2]3.3/2PhMe.CIF'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '235\%C (dec.)'. The value '235\%C (dec.)' was changed to '508.15'
- it was converted from degrees Celsius(C) to
Kelvins(K).

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C70.50 H78 F27 La3 N12'
_cod_database_code               7019556
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.86920(2) 0.96343(2) 0.108181(8) 0.02489(13) Uani 1 1 d . . .
F1 F 0.9039(2) 0.9491(2) 0.06235(8) 0.0301(10) Uani 1 1 d . . .
N1 N 0.7802(3) 0.8690(3) 0.08186(13) 0.0292(15) Uani 1 1 d . . .
C1 C 0.7164(4) 0.8211(4) 0.09446(16) 0.036(2) Uani 1 1 d . . .
H1A H 0.7094 0.7745 0.0932 0.043 Uiso 1 1 calc R . .
H1B H 0.6779 0.8216 0.0859 0.043 Uiso 1 1 calc R . .
La2 La 0.70402(2) 0.23979(2) 0.003372(9) 0.03228(15) Uani 1 1 d . . .
F2 F 0.9474(2) 0.9174(2) 0.02081(9) 0.0358(11) Uani 1 1 d . . .
N2 N 0.7802(3) 0.8537(3) 0.13509(13) 0.0311(15) Uani 1 1 d . . .
C2 C 0.7172(4) 0.8393(5) 0.12189(16) 0.035(2) Uani 1 1 d . . .
H2A H 0.7117 0.8798 0.1231 0.043 Uiso 1 1 calc R . .
H2B H 0.6779 0.8013 0.1305 0.043 Uiso 1 1 calc R . .
F3 F 0.7292(3) 0.7312(3) 0.00695(10) 0.0509(14) Uani 1 1 d . . .
N3 N 0.8176(3) 1.0182(4) 0.13373(13) 0.0319(16) Uani 1 1 d . . .
C3 C 0.7936(4) 0.8522(4) 0.05916(14) 0.0252(16) Uani 1 1 d . . .
F4 F 0.6851(2) 0.7562(3) 0.04884(10) 0.0474(13) Uani 1 1 d . . .
N4 N 0.8275(3) 1.0360(3) 0.08044(13) 0.0306(15) Uani 1 1 d . . .
C4 C 0.7515(4) 0.7973(4) 0.04322(16) 0.0338(19) Uani 1 1 d . . .
F5 F 0.9165(2) 1.0026(3) 0.15426(9) 0.0371(11) Uani 1 1 d . . .
N5 N 0.6504(4) 0.1332(4) 0.02900(14) 0.0395(18) Uani 1 1 d . . .
C5 C 0.7747(4) 0.7848(4) 0.02083(17) 0.0345(19) Uani 1 1 d . . .
F6 F 0.9763(3) 1.0589(3) 0.19753(10) 0.0540(15) Uani 1 1 d . . .
N6 N 0.6300(4) 0.1251(4) -0.02413(15) 0.0409(18) Uani 1 1 d . . .
C6 C 0.8398(5) 0.8226(4) 0.01264(16) 0.035(2) Uani 1 1 d . . .
H6 H 0.8553 0.8114 -0.0022 0.042 Uiso 1 1 calc R . .
F7 F 0.8143(4) 1.1272(3) 0.21114(11) 0.0708(19) Uani 1 1 d . . .
N7 N 0.7980(4) 0.2461(4) -0.02261(14) 0.0363(17) Uani 1 1 d . . .
C7 C 0.8821(4) 0.8780(4) 0.02712(14) 0.0273(17) Uani 1 1 d . . .
F8 F 0.7619(3) 1.0836(3) 0.16681(11) 0.0578(16) Uani 1 1 d . . .
N8 N 0.8145(4) 0.2606(4) 0.03049(14) 0.0379(17) Uani 1 1 d . . .
C8 C 0.8588(4) 0.8924(4) 0.04864(15) 0.0287(17) Uani 1 1 d . . .
F9 F 0.9367(2) 0.9123(2) 0.10815(9) 0.0328(10) Uani 1 1 d . . .
C9 C 0.7915(5) 0.7951(5) 0.13371(18) 0.042(2) Uani 1 1 d . . .
H9A H 0.8333 0.8059 0.1428 0.062 Uiso 1 1 calc R . .
H9B H 0.7959 0.7854 0.1161 0.062 Uiso 1 1 calc R . .
H9C H 0.7529 0.7552 0.1414 0.062 Uiso 1 1 calc R . .
F10 F 0.6657(3) 0.2479(3) 0.04975(10) 0.0430(12) Uani 1 1 d . . .
C10 C 0.7741(5) 0.8661(5) 0.16194(17) 0.046(2) Uani 1 1 d . . .
H10A H 0.7343 0.8264 0.1691 0.068 Uiso 1 1 calc R . .
H10B H 0.7687 0.9062 0.1636 0.068 Uiso 1 1 calc R . .
H10C H 0.8152 0.8741 0.1709 0.068 Uiso 1 1 calc R . .
F11 F 0.6060(3) 0.2499(3) 0.09251(11) 0.0559(15) Uani 1 1 d . . .
C11 C 0.7693(4) 1.0338(5) 0.12081(17) 0.038(2) Uani 1 1 d . . .
H11A H 0.7858 1.0832 0.1221 0.045 Uiso 1 1 calc R . .
H11B H 0.7244 1.0090 0.1292 0.045 Uiso 1 1 calc R . .
F12 F 0.5281(5) 0.0175(4) 0.10429(15) 0.099(3) Uani 1 1 d . . .
C12 C 0.7620(4) 1.0136(5) 0.09338(16) 0.036(2) Uani 1 1 d . . .
H12A H 0.7340 0.9635 0.0922 0.043 Uiso 1 1 calc R . .
H12B H 0.7373 1.0332 0.0845 0.043 Uiso 1 1 calc R . .
F13 F 0.5819(4) 0.0114(3) 0.06137(13) 0.075(2) Uani 1 1 d . . .
C13 C 0.8385(4) 1.0425(4) 0.15735(15) 0.0324(19) Uani 1 1 d . . .
F14 F 0.7183(2) 0.2891(3) -0.04294(10) 0.0419(12) Uani 1 1 d . . .
C14 C 0.8913(4) 1.0367(4) 0.16816(16) 0.0341(19) Uani 1 1 d . . .
F15 F 0.7453(3) 0.3571(3) -0.08620(11) 0.0525(14) Uani 1 1 d . . .
C15 C 0.9219(5) 1.0632(5) 0.19095(18) 0.044(2) Uani 1 1 d . . .
F16 F 0.9315(3) 0.3241(4) -0.09921(11) 0.0661(18) Uani 1 1 d . . .
C16 C 0.8978(6) 1.0958(5) 0.20589(18) 0.051(3) Uani 1 1 d . . .
H16 H 0.9177 1.1151 0.2217 0.061 Uiso 1 1 calc R . .
F17 F 0.9102(3) 0.2616(3) -0.05584(11) 0.0572(16) Uani 1 1 d . . .
C17 C 0.8429(6) 1.0986(5) 0.1966(2) 0.054(3) Uani 1 1 d . . .
F18 F 0.7543(2) 0.3583(2) 0.00361(10) 0.0407(12) Uani 1 1 d . . .
C18 C 0.8146(5) 1.0754(5) 0.17361(17) 0.043(2) Uani 1 1 d . . .
C19 C 0.8726(4) 1.1105(4) 0.08258(18) 0.038(2) Uani 1 1 d . . .
H19A H 0.8512 1.1336 0.0743 0.057 Uiso 1 1 calc R . .
H19B H 0.9163 1.1238 0.0745 0.057 Uiso 1 1 calc R . .
H19C H 0.8801 1.1234 0.1004 0.057 Uiso 1 1 calc R . .
C20 C 0.8134(5) 1.0178(5) 0.05395(16) 0.038(2) Uani 1 1 d . . .
H20A H 0.7829 0.9686 0.0524 0.056 Uiso 1 1 calc R . .
H20B H 0.8561 1.0309 0.0451 0.056 Uiso 1 1 calc R . .
H20C H 0.7917 1.0417 0.0465 0.056 Uiso 1 1 calc R . .
C21 C 0.6328(5) 0.0694(5) 0.01626(19) 0.045(2) Uani 1 1 d . . .
H21A H 0.5832 0.0376 0.0176 0.055 Uiso 1 1 calc R . .
H21B H 0.6566 0.0480 0.0244 0.055 Uiso 1 1 calc R . .
C22 C 0.6532(5) 0.0830(5) -0.01124(18) 0.041(2) Uani 1 1 d . . .
H22A H 0.7034 0.1059 -0.0124 0.049 Uiso 1 1 calc R . .
H22B H 0.6344 0.0389 -0.0201 0.049 Uiso 1 1 calc R . .
C23 C 0.6236(5) 0.1291(5) 0.05203(17) 0.039(2) Uani 1 1 d . . .
C24 C 0.6302(5) 0.1887(5) 0.06322(18) 0.041(2) Uani 1 1 d . . .
C25 C 0.6009(5) 0.1909(5) 0.08563(18) 0.044(2) Uani 1 1 d . . .
C26 C 0.5654(6) 0.1338(6) 0.1001(2) 0.062(3) Uani 1 1 d . . .
H26 H 0.5448 0.1346 0.1156 0.074 Uiso 1 1 calc R . .
C27 C 0.5613(7) 0.0752(6) 0.0909(2) 0.070(3) Uani 1 1 d . . .
C28 C 0.5887(6) 0.0720(5) 0.0682(2) 0.052(3) Uani 1 1 d . . .
C29 C 0.5563(5) 0.0956(5) -0.0222(2) 0.050(2) Uani 1 1 d . . .
H29A H 0.5336 0.0484 -0.0281 0.075 Uiso 1 1 calc R . .
H29B H 0.5420 0.1219 -0.0326 0.075 Uiso 1 1 calc R . .
H29C H 0.5438 0.0968 -0.0046 0.075 Uiso 1 1 calc R . .
C30 C 0.6486(5) 0.1301(5) -0.05106(19) 0.049(2) Uani 1 1 d . . .
H30A H 0.6221 0.0854 -0.0590 0.074 Uiso 1 1 calc R . .
H30B H 0.6972 0.1456 -0.0526 0.074 Uiso 1 1 calc R . .
H30C H 0.6388 0.1627 -0.0594 0.074 Uiso 1 1 calc R . .
C31 C 0.8478(5) 0.2313(5) -0.01057(17) 0.042(2) Uani 1 1 d . . .
H31A H 0.8940 0.2716 -0.0117 0.050 Uiso 1 1 calc R . .
H31B H 0.8482 0.1930 -0.0194 0.050 Uiso 1 1 calc R . .
C32 C 0.8283(5) 0.2126(5) 0.01700(17) 0.041(2) Uani 1 1 d . . .
H32A H 0.7873 0.1669 0.0178 0.049 Uiso 1 1 calc R . .
H32B H 0.8656 0.2102 0.0257 0.049 Uiso 1 1 calc R . .
C33 C 0.8142(4) 0.2742(5) -0.04604(17) 0.037(2) Uani 1 1 d . . .
C34 C 0.7730(4) 0.2985(5) -0.05666(17) 0.037(2) Uani 1 1 d . . .
C35 C 0.7858(5) 0.3326(5) -0.07900(18) 0.041(2) Uani 1 1 d . . .
C36 C 0.8400(5) 0.3437(5) -0.09392(19) 0.048(2) Uani 1 1 d . . .
H36 H 0.8501 0.3679 -0.1094 0.057 Uiso 1 1 calc R . .
C37 C 0.8784(5) 0.3169(6) -0.0847(2) 0.052(3) Uani 1 1 d . . .
C38 C 0.8676(5) 0.2849(5) -0.06233(18) 0.041(2) Uani 1 1 d . . .
C39 C 0.8016(5) 0.2399(5) 0.05711(18) 0.047(2) Uani 1 1 d . . .
H39A H 0.8437 0.2466 0.0649 0.070 Uiso 1 1 calc R . .
H39B H 0.7666 0.1918 0.0582 0.070 Uiso 1 1 calc R . .
H39C H 0.7860 0.2675 0.0659 0.070 Uiso 1 1 calc R . .
C40 C 0.8724(5) 0.3305(5) 0.0288(2) 0.048(2) Uani 1 1 d . . .
H40A H 0.9132 0.3320 0.0356 0.071 Uiso 1 1 calc R . .
H40B H 0.8623 0.3611 0.0386 0.071 Uiso 1 1 calc R . .
H40C H 0.8802 0.3450 0.0112 0.071 Uiso 1 1 calc R . .
C41 C 0.611(2) 0.605(2) 0.1215(8) 0.140(12) Uiso 0.40 1 d PDU A 1
H41A H 0.6425 0.6017 0.1329 0.210 Uiso 0.40 1 calc PR A 1
H41B H 0.6337 0.6267 0.1057 0.210 Uiso 0.40 1 calc PR A 1
H41C H 0.5721 0.5599 0.1180 0.210 Uiso 0.40 1 calc PR A 1
C42 C 0.5859(14) 0.6464(14) 0.1331(5) 0.138(10) Uiso 0.40 1 d PDU A 1
C43 C 0.598(2) 0.661(2) 0.1579(5) 0.129(10) Uiso 0.40 1 d PDU A 1
H43 H 0.6206 0.6432 0.1676 0.155 Uiso 0.40 1 calc PR A 1
C44 C 0.576(2) 0.702(2) 0.1690(6) 0.121(10) Uiso 0.40 1 d PDU A 1
H44 H 0.5879 0.7170 0.1860 0.145 Uiso 0.40 1 calc PR A 1
C45 C 0.538(2) 0.722(2) 0.1551(7) 0.137(10) Uiso 0.40 1 d PDU A 1
H45 H 0.5150 0.7418 0.1632 0.164 Uiso 0.40 1 calc PR A 1
C46 C 0.532(2) 0.712(2) 0.1295(7) 0.138(11) Uiso 0.40 1 d PDU A 1
H46 H 0.5181 0.7365 0.1190 0.165 Uiso 0.40 1 calc PR A 1
C47 C 0.548(2) 0.665(2) 0.1192(5) 0.138(11) Uiso 0.40 1 d PDU A 1
H47 H 0.5323 0.6467 0.1029 0.166 Uiso 0.40 1 calc PR A 1
C51 C 0.4615(10) 0.7045(12) 0.1170(4) 0.099(7) Uiso 0.60 1 d PDU B 2
H51A H 0.4209 0.6953 0.1265 0.148 Uiso 0.60 1 calc PR B 2
H51B H 0.4490 0.6701 0.1038 0.148 Uiso 0.60 1 calc PR B 2
H51C H 0.4815 0.7497 0.1093 0.148 Uiso 0.60 1 calc PR B 2
C52 C 0.5084(8) 0.7023(8) 0.1330(3) 0.111(6) Uiso 0.60 1 d PDU B 2
C53 C 0.5326(13) 0.7463(11) 0.1529(4) 0.123(7) Uiso 0.60 1 d PDU B 2
H53 H 0.5223 0.7818 0.1545 0.148 Uiso 0.60 1 calc PR B 2
C54 C 0.5721(13) 0.7382(12) 0.1705(4) 0.112(7) Uiso 0.60 1 d PDU B 2
H54 H 0.5855 0.7649 0.1854 0.134 Uiso 0.60 1 calc PR B 2
C55 C 0.5923(14) 0.6912(13) 0.1665(4) 0.095(6) Uiso 0.60 1 d PDU B 2
H55 H 0.6190 0.6849 0.1788 0.114 Uiso 0.60 1 calc PR B 2
C56 C 0.5744(11) 0.6532(11) 0.1449(4) 0.083(5) Uiso 0.60 1 d PDU B 2
H56 H 0.5876 0.6199 0.1424 0.099 Uiso 0.60 1 calc PR B 2
C57 C 0.5371(11) 0.6636(11) 0.1268(3) 0.079(5) Uiso 0.60 1 d PDU B 2
H57 H 0.5314 0.6445 0.1104 0.095 Uiso 0.60 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
F9 La1 F9 82.3(2) . 3_675
F9 La1 N3 146.6(2) . .
F9 La1 N3 91.8(2) 3_675 .
F9 La1 N1 91.30(19) . .
F9 La1 N1 145.63(19) 3_675 .
N3 La1 N1 110.6(2) . .
F9 La1 F1 68.10(15) . .
F9 La1 F1 83.77(14) 3_675 .
N3 La1 F1 144.14(19) . .
N1 La1 F1 62.69(17) . .
F9 La1 F5 84.91(15) . .
F9 La1 F5 68.07(16) 3_675 .
N3 La1 F5 62.64(19) . .
N1 La1 F5 145.23(19) . .
F1 La1 F5 143.47(14) . .
F9 La1 N2 85.19(18) . .
F9 La1 N2 145.66(18) 3_675 .
N3 La1 N2 81.4(2) . .
N1 La1 N2 66.2(2) . .
F1 La1 N2 120.54(17) . .
F5 La1 N2 79.08(18) . .
F9 La1 N4 144.67(18) . .
F9 La1 N4 85.18(18) 3_675 .
N3 La1 N4 66.3(2) . .
N1 La1 N4 80.8(2) . .
F1 La1 N4 77.81(18) . .
F5 La1 N4 120.37(18) . .
N2 La1 N4 121.4(2) . .
C8 F1 La1 118.3(4) . .
C3 N1 C1 118.7(7) . .
C3 N1 La1 122.8(5) . .
C1 N1 La1 116.9(5) . .
N1 C1 C2 111.4(7) . .
N1 C1 H1A 109.4 . .
C2 C1 H1A 109.4 . .
N1 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
F18 La2 F18 82.2(2) . 3_665
F18 La2 N7 91.5(2) . .
F18 La2 N7 146.0(2) 3_665 .
F18 La2 N5 146.3(2) . .
F18 La2 N5 92.0(2) 3_665 .
N7 La2 N5 110.3(2) . .
F18 La2 F10 84.48(17) . .
F18 La2 F10 68.24(17) 3_665 .
N7 La2 F10 144.6(2) . .
N5 La2 F10 62.8(2) . .
F18 La2 F14 68.49(17) . .
F18 La2 F14 84.15(17) 3_665 .
N7 La2 F14 62.66(19) . .
N5 La2 F14 144.2(2) . .
F10 La2 F14 143.84(16) . .
F18 La2 N6 145.0(2) . .
F18 La2 N6 84.6(2) 3_665 .
N7 La2 N6 81.8(2) . .
N5 La2 N6 66.2(2) . .
F10 La2 N6 120.0(2) . .
F14 La2 N6 78.0(2) . .
F18 La2 N8 85.4(2) . .
F18 La2 N8 145.4(2) 3_665 .
N7 La2 N8 66.0(2) . .
N5 La2 N8 80.8(2) . .
F10 La2 N8 78.57(19) . .
F14 La2 N8 120.67(19) . .
N6 La2 N8 121.7(2) . .
C10 N2 C9 107.2(7) . .
C10 N2 C2 109.1(7) . .
C9 N2 C2 111.3(7) . .
C10 N2 La1 115.7(5) . .
C9 N2 La1 114.7(5) . .
C2 N2 La1 98.5(5) . .
N2 C2 C1 113.3(7) . .
N2 C2 H2A 108.9 . .
C1 C2 H2A 108.9 . .
N2 C2 H2B 108.9 . .
C1 C2 H2B 108.9 . .
H2A C2 H2B 107.7 . .
C13 N3 C11 118.7(7) . .
C13 N3 La1 123.5(5) . .
C11 N3 La1 117.2(5) . .
N1 C3 C8 119.1(7) . .
N1 C3 C4 129.7(7) . .
C8 C3 C4 111.2(7) . .
C20 N4 C12 108.1(7) . .
C20 N4 C19 109.0(7) . .
C12 N4 C19 111.1(7) . .
C20 N4 La1 116.6(5) . .
C12 N4 La1 97.8(5) . .
C19 N4 La1 113.6(5) . .
F4 C4 C5 117.1(7) . .
F4 C4 C3 120.4(7) . .
C5 C4 C3 122.4(8) . .
C14 F5 La1 118.1(4) . .
C23 N5 C21 117.5(7) . .
C23 N5 La2 123.1(6) . .
C21 N5 La2 117.8(6) . .
F3 C5 C6 119.6(8) . .
F3 C5 C4 116.9(8) . .
C6 C5 C4 123.4(8) . .
C29 N6 C22 111.7(8) . .
C29 N6 C30 108.6(8) . .
C22 N6 C30 108.7(7) . .
C29 N6 La2 114.8(6) . .
C22 N6 La2 97.0(5) . .
C30 N6 La2 115.5(6) . .
C5 C6 C7 116.1(8) . .
C5 C6 H6 121.9 . .
C7 C6 H6 121.9 . .
C33 N7 C31 116.5(7) . .
C33 N7 La2 123.8(6) . .
C31 N7 La2 118.6(5) . .
F2 C7 C8 118.9(7) . .
F2 C7 C6 120.4(7) . .
C8 C7 C6 120.7(8) . .
C32 N8 C39 108.4(7) . .
C32 N8 C40 111.4(7) . .
C39 N8 C40 109.2(8) . .
C32 N8 La2 97.7(5) . .
C39 N8 La2 115.8(6) . .
C40 N8 La2 113.8(5) . .
C7 C8 F1 117.9(7) . .
C7 C8 C3 125.7(7) . .
F1 C8 C3 116.2(7) . .
La1 F9 La1 157.7(2) . 2_765
N2 C9 H9A 109.5 . .
N2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C24 F10 La2 118.1(5) . .
N2 C10 H10A 109.5 . .
N2 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N2 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3 C11 C12 110.9(7) . .
N3 C11 H11A 109.5 . .
C12 C11 H11A 109.5 . .
N3 C11 H11B 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
N4 C12 C11 113.8(7) . .
N4 C12 H12A 108.8 . .
C11 C12 H12A 108.8 . .
N4 C12 H12B 108.8 . .
C11 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
N3 C13 C14 118.9(7) . .
N3 C13 C18 129.2(8) . .
C14 C13 C18 111.9(8) . .
C34 F14 La2 118.1(5) . .
C15 C14 F5 117.0(8) . .
C15 C14 C13 126.3(8) . .
F5 C14 C13 116.7(7) . .
F6 C15 C16 121.5(9) . .
F6 C15 C14 118.9(9) . .
C16 C15 C14 119.6(10) . .
C15 C16 C17 115.7(9) . .
C15 C16 H16 122.1 . .
C17 C16 H16 122.1 . .
C18 C17 F7 116.7(10) . .
C18 C17 C16 124.8(9) . .
F7 C17 C16 118.5(9) . .
La2 F18 La2 157.8(2) . 2_655
F8 C18 C17 117.9(8) . .
F8 C18 C13 120.6(8) . .
C17 C18 C13 121.5(9) . .
N4 C19 H19A 109.5 . .
N4 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N4 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N4 C20 H20A 109.5 . .
N4 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N4 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N5 C21 C22 109.8(7) . .
N5 C21 H21A 109.7 . .
C22 C21 H21A 109.7 . .
N5 C21 H21B 109.7 . .
C22 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
N6 C22 C21 114.2(7) . .
N6 C22 H22A 108.7 . .
C21 C22 H22A 108.7 . .
N6 C22 H22B 108.7 . .
C21 C22 H22B 108.7 . .
H22A C22 H22B 107.6 . .
N5 C23 C24 119.1(8) . .
N5 C23 C28 129.7(9) . .
C24 C23 C28 111.2(8) . .
F10 C24 C25 118.4(9) . .
F10 C24 C23 116.5(8) . .
C25 C24 C23 125.1(9) . .
F11 C25 C26 120.6(9) . .
F11 C25 C24 118.1(9) . .
C26 C25 C24 121.3(10) . .
C25 C26 C27 116.0(10) . .
C25 C26 H26 122.0 . .
C27 C26 H26 122.0 . .
F12 C27 C26 119.3(11) . .
F12 C27 C28 117.4(11) . .
C26 C27 C28 123.3(10) . .
F13 C28 C27 117.7(9) . .
F13 C28 C23 119.5(9) . .
C27 C28 C23 122.8(10) . .
N6 C29 H29A 109.5 . .
N6 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N6 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N6 C30 H30A 109.5 . .
N6 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N6 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N7 C31 C32 109.2(7) . .
N7 C31 H31A 109.8 . .
C32 C31 H31A 109.8 . .
N7 C31 H31B 109.8 . .
C32 C31 H31B 109.8 . .
H31A C31 H31B 108.3 . .
N8 C32 C31 113.9(7) . .
N8 C32 H32A 108.8 . .
C31 C32 H32A 108.8 . .
N8 C32 H32B 108.8 . .
C31 C32 H32B 108.8 . .
H32A C32 H32B 107.7 . .
N7 C33 C38 130.4(8) . .
N7 C33 C34 118.1(8) . .
C38 C33 C34 111.5(8) . .
F14 C34 C35 118.2(8) . .
F14 C34 C33 116.9(8) . .
C35 C34 C33 124.8(8) . .
F15 C35 C34 119.0(8) . .
F15 C35 C36 119.6(8) . .
C34 C35 C36 121.4(9) . .
C35 C36 C37 114.8(9) . .
C35 C36 H36 122.6 . .
C37 C36 H36 122.6 . .
C38 C37 F16 118.1(9) . .
C38 C37 C36 124.5(9) . .
F16 C37 C36 117.4(9) . .
C37 C38 F17 117.4(8) . .
C37 C38 C33 122.8(9) . .
F17 C38 C33 119.8(8) . .
N8 C39 H39A 109.5 . .
N8 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N8 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N8 C40 H40A 109.5 . .
N8 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N8 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C47 C42 C43 122.2(7) . .
C47 C42 C41 119.0(8) . .
C43 C42 C41 118.6(8) . .
C42 C43 C44 118.9(7) . .
C42 C43 H43 120.6 . .
C44 C43 H43 120.5 . .
C45 C44 C43 118.9(7) . .
C45 C44 H44 120.6 . .
C43 C44 H44 120.6 . .
C44 C45 C46 120.3(8) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.8 . .
C45 C46 C47 118.2(9) . .
C45 C46 H46 120.9 . .
C47 C46 H46 120.9 . .
C42 C47 C46 118.4(9) . .
C42 C47 H47 120.8 . .
C46 C47 H47 120.8 . .
C52 C51 H51A 109.5 . .
C52 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C52 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C53 C52 C57 120.5(8) . .
C53 C52 C51 119.1(8) . .
C57 C52 C51 119.7(8) . .
C52 C53 C54 118.8(8) . .
C52 C53 H53 120.6 . .
C54 C53 H53 120.6 . .
C53 C54 C55 119.6(7) . .
C53 C54 H54 120.2 . .
C55 C54 H54 120.2 . .
C56 C55 C54 120.8(7) . .
C56 C55 H55 119.6 . .
C54 C55 H55 119.6 . .
C55 C56 C57 119.4(8) . .
C55 C56 H56 120.3 . .
C57 C56 H56 120.3 . .
C52 C57 C56 118.1(8) . .
C52 C57 H57 121.0 . .
C56 C57 H57 121.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 F9 2.339(4) .
La1 F9 2.345(4) 3_675
La1 N3 2.492(7) .
La1 N1 2.510(6) .
La1 F1 2.628(4) .
La1 F5 2.642(5) .
La1 N2 2.701(7) .
La1 N4 2.710(6) .
F1 C8 1.384(9) .
N1 C3 1.344(10) .
N1 C1 1.468(10) .
C1 C2 1.512(12) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
La2 F18 2.339(5) .
La2 F18 2.340(5) 3_665
La2 N7 2.485(7) .
La2 N5 2.499(7) .
La2 F10 2.650(5) .
La2 F14 2.655(5) .
La2 N6 2.714(8) .
La2 N8 2.721(7) .
F2 C7 1.337(9) .
N2 C10 1.474(11) .
N2 C9 1.476(11) .
N2 C2 1.476(11) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
F3 C5 1.354(9) .
N3 C13 1.357(11) .
N3 C11 1.479(11) .
C3 C8 1.408(11) .
C3 C4 1.412(11) .
F4 C4 1.352(9) .
N4 C20 1.457(11) .
N4 C12 1.479(10) .
N4 C19 1.479(10) .
C4 C5 1.386(12) .
F5 C14 1.383(9) .
N5 C23 1.348(11) .
N5 C21 1.462(12) .
C5 C6 1.356(12) .
F6 C15 1.333(11) .
N6 C29 1.463(12) .
N6 C22 1.469(12) .
N6 C30 1.479(12) .
C6 C7 1.374(12) .
C6 H6 0.9500 .
F7 C17 1.364(11) .
N7 C33 1.362(11) .
N7 C31 1.477(11) .
C7 C8 1.366(11) .
F8 C18 1.349(11) .
N8 C32 1.462(11) .
N8 C39 1.473(12) .
N8 C40 1.473(11) .
F9 La1 2.345(4) 2_765
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
F10 C24 1.371(10) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
F11 C25 1.337(11) .
C11 C12 1.512(12) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
F12 C27 1.341(12) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
F13 C28 1.354(12) .
C13 C14 1.393(12) .
C13 C18 1.415(12) .
F14 C34 1.363(10) .
C14 C15 1.376(12) .
F15 C35 1.346(10) .
C15 C16 1.371(14) .
F16 C37 1.371(11) .
C16 C17 1.372(16) .
C16 H16 0.9500 .
F17 C38 1.357(10) .
C17 C18 1.356(14) .
F18 La2 2.340(5) 2_655
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.517(13) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.417(13) .
C23 C28 1.422(13) .
C24 C25 1.376(13) .
C25 C26 1.370(15) .
C26 C27 1.375(17) .
C26 H26 0.9500 .
C27 C28 1.376(16) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.528(13) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C38 1.409(12) .
C33 C34 1.417(12) .
C34 C35 1.366(13) .
C35 C36 1.376(13) .
C36 C37 1.377(14) .
C36 H36 0.9500 .
C37 C38 1.350(14) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.442(8) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C47 1.353(9) .
C42 C43 1.355(8) .
C43 C44 1.390(8) .
C43 H43 0.9500 .
C44 C45 1.369(9) .
C44 H44 0.9500 .
C45 C46 1.377(9) .
C45 H45 0.9500 .
C46 C47 1.386(9) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C51 C52 1.383(10) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.368(9) .
C52 C57 1.370(8) .
C53 C54 1.368(9) .
C53 H53 0.9500 .
C54 C55 1.372(9) .
C54 H54 0.9500 .
C55 C56 1.368(9) .
C55 H55 0.9500 .
C56 C57 1.380(9) .
C56 H56 0.9500 .
C57 H57 0.9500 .
