#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:33:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179066 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302882.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_4302882
loop_
_publ_author_name
'Fabrice Pointillart'
'Olivier Maury'
'Yann Le Gal'
'Stéphane Golhen'
'Olivier Cador'
_publ_contact_author_address
;Organométalliques et Matériaux Moléculaires
UMR 6226 CNRS-UR1 Sciences Chimiques de Rennes
Université de Rennes 1
35042, Rennes Cedex
France
;
_publ_contact_author_email       lacene.ouahab@univ-rennes1.fr
_publ_contact_author_fax         '+33(0)2 23 23 68 40'
_publ_contact_author_name        Ouahab
_publ_contact_author_phone       '+33(0)2 23 23 56 59'
_publ_section_title
;
4-(2-Tetrathiafulvalenyl-ethenyl)pyridine (TTF-CH=CH-Py) Radical
Cation Salts Containing Poly(β-diketonate) Rare Earth Complexes:
Synthesis, Crystal Structure, Photoluminescent and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7421
_journal_page_last               7429
_journal_paper_doi               10.1021/ic901052b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C51 H23 F30 La N2 O10 S8'
_chemical_formula_weight         1789.10
_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                 115.236(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.2646(13)
_cell_length_b                   19.0458(8)
_cell_length_c                   22.0307(4)
_cell_measurement_reflns_used    25483
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      0.998
_cell_volume                     13764.1(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare al, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20651
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.948
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         12325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0764
_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)+(0.1673P)²+38.9094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2155
_refine_ls_wR_factor_ref         0.2598
_reflns_number_gt                8182
_reflns_number_total             12325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901052b_si_002_2.cif
_cod_data_source_block           La(hfac)5(ttfchchpy)2
_cod_database_code               4302882
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2133(6) -0.0881(8) 0.8099(8) 0.133(6) Uani 1 1 d . . .
C2 C 0.1861(3) -0.0425(6) 0.7508(5) 0.078(3) Uani 1 1 d . . .
C3 C 0.1539(4) -0.0762(6) 0.6980(6) 0.100(4) Uani 1 1 d . . .
H3 H 0.1505 -0.1244 0.7002 0.119 Uiso 1 1 calc R . .
C4 C 0.1269(3) -0.0391(6) 0.6425(5) 0.076(3) Uani 1 1 d . . .
C5 C 0.0960(5) -0.0817(7) 0.5859(8) 0.119(5) Uani 1 1 d . . .
C6 C 0.0714(4) 0.0170(7) 0.7973(5) 0.090(3) Uani 1 1 d . . .
C7 C 0.1081(2) 0.0581(5) 0.8015(4) 0.0592(19) Uani 1 1 d . . .
C8 C 0.1344(3) 0.0846(5) 0.8660(5) 0.072(2) Uani 1 1 d . . .
H8 H 0.1267 0.0800 0.9010 0.086 Uiso 1 1 calc R . .
C9 C 0.1699(3) 0.1160(4) 0.8779(4) 0.0582(19) Uani 1 1 d . . .
C10 C 0.1962(4) 0.1404(7) 0.9495(5) 0.089(3) Uani 1 1 d . . .
C11 C 0.0099(3) 0.1464(8) 0.5868(6) 0.089(3) Uani 1 1 d . . .
C12 C 0.0503(2) 0.1664(5) 0.6424(4) 0.064(2) Uani 1 1 d . . .
C13 C 0.0497(2) 0.2071(5) 0.6961(4) 0.068(2) Uani 1 1 d . . .
H13 H 0.0247 0.2186 0.6959 0.081 Uiso 1 1 calc R . .
C14 C 0.0844(2) 0.2296(4) 0.7475(4) 0.0585(19) Uani 1 1 d . . .
C15 C 0.0789(3) 0.2760(6) 0.7989(6) 0.081(3) Uani 1 1 d . . .
C16 C 0.1205(5) 0.3593(6) 0.5996(7) 0.103(4) Uani 1 1 d . . .
C17 C 0.1470(3) 0.3123(5) 0.6563(4) 0.065(2) Uani 1 1 d . . .
C18 C 0.1729(4) 0.3459(5) 0.7159(5) 0.085(3) Uani 1 1 d . . .
H18 H 0.1719 0.3945 0.7190 0.102 Uiso 1 1 calc R . .
C19 C 0.2000(3) 0.3079(5) 0.7704(5) 0.070(2) Uani 1 1 d . . .
C20 C 0.2289(6) 0.3526(8) 0.8299(8) 0.128(6) Uani 1 1 d . . .
C21 C 0.1808(4) 0.0791(11) 0.5113(6) 0.121(5) Uani 1 1 d . . .
C22 C 0.1930(3) 0.1043(6) 0.5836(4) 0.073(2) Uani 1 1 d . . .
C23 C 0.2344(3) 0.1052(8) 0.6254(5) 0.096(4) Uani 1 1 d . . .
H23 H 0.2525 0.0923 0.6075 0.115 Uiso 1 1 calc R . .
C24 C 0.2499(3) 0.1239(6) 0.6912(5) 0.086(3) Uani 1 1 d . . .
C25 C 0.2952(4) 0.1332(14) 0.7286(9) 0.157(9) Uani 1 1 d . . .
C26 C -0.0946(3) 0.3250(7) 0.3785(7) 0.109(4) Uani 1 1 d . . .
H26 H -0.1190 0.3001 0.3612 0.131 Uiso 1 1 calc R . .
C27 C -0.0618(4) 0.2984(6) 0.4256(8) 0.117(5) Uani 1 1 d . . .
H27 H -0.0621 0.2532 0.4414 0.141 Uiso 1 1 calc R . .
C28 C -0.0392(3) 0.4153(6) 0.4004(5) 0.079(3) Uani 1 1 d . . .
C29 C -0.0162(3) 0.4669(6) 0.3941(5) 0.085(3) Uani 1 1 d . . .
C30 C 0.0096(3) 0.5824(8) 0.3683(6) 0.114(5) Uani 1 1 d . . .
H30 H 0.0116 0.6248 0.3489 0.137 Uiso 1 1 calc R . .
C31 C 0.0420(3) 0.5565(6) 0.4194(5) 0.084(3) Uani 1 1 d . . .
C32 C 0.0814(3) 0.5908(7) 0.4515(5) 0.088(3) Uani 1 1 d . . .
H32 H 0.0835 0.6359 0.4371 0.105 Uiso 1 1 calc R . .
C33 C 0.1140(3) 0.5640(6) 0.4988(5) 0.077(3) Uani 1 1 d . . .
H33 H 0.1122 0.5173 0.5095 0.093 Uiso 1 1 calc R . .
C34 C 0.1530(3) 0.5980(6) 0.5369(5) 0.075(3) Uani 1 1 d . . .
C35 C 0.1601(3) 0.6679(8) 0.5291(6) 0.117(5) Uani 1 1 d . . .
H35 H 0.1396 0.6940 0.4960 0.141 Uiso 1 1 calc R . .
C36 C 0.1964(3) 0.7003(7) 0.5687(5) 0.107(5) Uani 1 1 d . . .
H36 H 0.1998 0.7482 0.5649 0.128 Uiso 1 1 calc R . .
C37 C 0.2224(3) 0.5930(7) 0.6216(5) 0.089(3) Uani 1 1 d . . .
H37 H 0.2437 0.5671 0.6531 0.107 Uiso 1 1 calc R . .
C38 C 0.1851(3) 0.5605(6) 0.5825(5) 0.080(3) Uani 1 1 d . . .
H38 H 0.1821 0.5126 0.5875 0.096 Uiso 1 1 calc R . .
C39 C -0.1510(6) 0.5402(11) 0.1320(10) 0.151(7) Uani 1 1 d . . .
H39 H -0.1527 0.5845 0.1484 0.181 Uiso 1 1 calc R . .
C40 C -0.1842(7) 0.5098(10) 0.0770(12) 0.176(9) Uani 1 1 d . . .
H40 H -0.2087 0.5334 0.0533 0.211 Uiso 1 1 calc R . .
C41 C -0.1278(4) 0.4102(8) 0.1258(6) 0.101(4) Uani 1 1 d . . .
C42 C -0.1104(3) 0.3497(7) 0.1462(5) 0.093(4) Uani 1 1 d . . .
C43 C -0.1012(4) 0.2264(10) 0.1798(8) 0.129(6) Uani 1 1 d . . .
H43 H -0.1052 0.1791 0.1853 0.155 Uiso 1 1 calc R . .
C44 C -0.0762(5) 0.2534(7) 0.2170(6) 0.101(4) Uani 1 1 d . . .
C45 C -0.0421(4) 0.2080(9) 0.2788(5) 0.110(4) Uani 1 1 d . . .
H45 H -0.0462 0.1598 0.2786 0.132 Uiso 1 1 calc R . .
C46 C -0.0105(3) 0.2331(8) 0.3274(5) 0.101(4) Uani 1 1 d . . .
H46 H -0.0052 0.2809 0.3277 0.121 Uiso 1 1 calc R . .
C47 C 0.0190(3) 0.1874(7) 0.3846(4) 0.077(3) Uani 1 1 d . . .
C48 C 0.0173(3) 0.1165(7) 0.3918(5) 0.086(3) Uani 1 1 d . . .
H48 H -0.0033 0.0912 0.3583 0.103 Uiso 1 1 calc R . .
C49 C 0.0447(3) 0.0814(6) 0.4460(5) 0.087(3) Uani 1 1 d . . .
H49 H 0.0419 0.0332 0.4493 0.105 Uiso 1 1 calc R . .
C50 C 0.0798(3) 0.1837(7) 0.4896(5) 0.090(3) Uani 1 1 d . . .
H50 H 0.1015 0.2067 0.5233 0.108 Uiso 1 1 calc R . .
C51 C 0.0525(3) 0.2217(7) 0.4356(5) 0.084(3) Uani 1 1 d . . .
H51 H 0.0562 0.2697 0.4328 0.100 Uiso 1 1 calc R . .
O1 O 0.19450(19) 0.0207(3) 0.7554(3) 0.0737(17) Uani 1 1 d . . .
O2 O 0.12443(18) 0.0244(3) 0.6331(3) 0.0680(15) Uani 1 1 d . . .
O3 O 0.11249(16) 0.0617(3) 0.7498(3) 0.0607(13) Uani 1 1 d . . .
O4 O 0.18525(16) 0.1281(3) 0.8380(3) 0.0590(13) Uani 1 1 d . . .
O5 O 0.08081(16) 0.1498(3) 0.6330(3) 0.0599(14) Uani 1 1 d . . .
O6 O 0.12067(15) 0.2197(3) 0.7576(3) 0.0567(13) Uani 1 1 d . . .
O7 O 0.14417(17) 0.2488(3) 0.6436(3) 0.0640(14) Uani 1 1 d . . .
O8 O 0.20396(17) 0.2434(3) 0.7787(3) 0.0668(15) Uani 1 1 d . . .
O9 O 0.16444(17) 0.1204(3) 0.5975(3) 0.0617(14) Uani 1 1 d . . .
O10 O 0.23040(17) 0.1375(3) 0.7253(3) 0.0711(17) Uani 1 1 d . . .
F1 F 0.2532(4) -0.0753(6) 0.8234(7) 0.198(6) Uani 1 1 d . . .
F2 F 0.2117(5) -0.1514(5) 0.7996(7) 0.262(10) Uani 1 1 d . . .
F3 F 0.2135(7) -0.0706(9) 0.8626(6) 0.279(11) Uani 1 1 d . . .
F4 F 0.0642(5) -0.0849(16) 0.5853(11) 0.41(2) Uani 1 1 d . . .
F5 F 0.1074(7) -0.1445(7) 0.5798(8) 0.306(14) Uani 1 1 d . . .
F6 F 0.0904(5) -0.0646(6) 0.5285(6) 0.231(8) Uani 1 1 d . . .
F7 F 0.0804(4) -0.0471(6) 0.8163(9) 0.238(8) Uani 1 1 d . . .
F8 F 0.0438(3) 0.0094(7) 0.7379(5) 0.196(6) Uani 1 1 d . . .
F9 F 0.0543(3) 0.0361(8) 0.8326(6) 0.209(7) Uani 1 1 d . . .
F10 F 0.2291(3) 0.1005(6) 0.9767(4) 0.147(3) Uani 1 1 d . . .
F11 F 0.1779(3) 0.1400(5) 0.9899(4) 0.138(3) Uani 1 1 d . . .
F12 F 0.2099(3) 0.2040(4) 0.9513(3) 0.129(3) Uani 1 1 d . . .
F13 F 0.0096(3) 0.0771(6) 0.5740(6) 0.180(5) Uani 1 1 d . . .
F14 F -0.0216(2) 0.1560(7) 0.5980(4) 0.185(5) Uani 1 1 d . . .
F15 F 0.0029(2) 0.1730(6) 0.5297(4) 0.137(3) Uani 1 1 d . . .
F16 F 0.1107(3) 0.2797(7) 0.8547(5) 0.201(6) Uani 1 1 d . . .
F17 F 0.0732(6) 0.3376(6) 0.7848(6) 0.250(9) Uani 1 1 d . . .
F18 F 0.0497(4) 0.2597(9) 0.8126(7) 0.243(8) Uani 1 1 d . . .
F19 F 0.0819(3) 0.3426(5) 0.5780(7) 0.190(6) Uani 1 1 d . . .
F20 F 0.1264(5) 0.3486(6) 0.5458(5) 0.197(6) Uani 1 1 d . . .
F21 F 0.1226(3) 0.4247(4) 0.6107(4) 0.169(5) Uani 1 1 d . . .
F22 F 0.2300(4) 0.3318(5) 0.8856(4) 0.161(4) Uani 1 1 d . . .
F23 F 0.2685(3) 0.3347(7) 0.8404(6) 0.187(5) Uani 1 1 d . . .
F24 F 0.2262(4) 0.4181(4) 0.8237(5) 0.195(6) Uani 1 1 d . . .
F25 F 0.1554(5) 0.0243(8) 0.5006(6) 0.221(7) Uani 1 1 d . . .
F26 F 0.1563(4) 0.1215(7) 0.4671(4) 0.185(5) Uani 1 1 d . . .
F27 F 0.2072(3) 0.0535(7) 0.4975(4) 0.178(5) Uani 1 1 d . . .
F28 F 0.3075(3) 0.1721(10) 0.7794(6) 0.216(7) Uani 1 1 d . . .
F29 F 0.3145(3) 0.1403(11) 0.6957(6) 0.308(12) Uani 1 1 d . . .
F30 F 0.3092(3) 0.0680(10) 0.7643(8) 0.255(9) Uani 1 1 d . . .
S1 S -0.09149(7) 0.40612(18) 0.35011(15) 0.0907(8) Uani 1 1 d . . .
S2 S -0.01786(9) 0.34717(17) 0.45820(18) 0.0977(9) Uani 1 1 d . . .
S3 S -0.03563(9) 0.5377(2) 0.33835(18) 0.1274(15) Uani 1 1 d . . .
S4 S 0.03590(8) 0.47418(18) 0.44796(17) 0.1032(10) Uani 1 1 d . . .
S5 S -0.17538(11) 0.4217(2) 0.05660(17) 0.1127(11) Uani 1 1 d . . .
S6 S -0.10691(14) 0.4898(3) 0.1669(2) 0.1347(14) Uani 1 1 d . . .
S7 S -0.13502(11) 0.2711(2) 0.10731(17) 0.1178(12) Uani 1 1 d . . .
S8 S -0.06368(11) 0.3369(2) 0.21479(17) 0.1118(11) Uani 1 1 d . . .
La1 La 0.156728(11) 0.13586(2) 0.709566(18) 0.04587(18) Uani 1 1 d . . .
N1 N 0.2271(2) 0.6608(6) 0.6135(4) 0.092(3) Uani 1 1 d . . .
N2 N 0.0754(3) 0.1145(5) 0.4942(4) 0.082(2) Uani 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'
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'
N N 0.0061 0.0033 '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
F3 C1 F2 116(2) . . ?
F3 C1 F1 99.7(17) . . ?
F2 C1 F1 100.2(17) . . ?
F3 C1 C2 113.7(15) . . ?
F2 C1 C2 116.2(13) . . ?
F1 C1 C2 108.7(16) . . ?
O1 C2 C3 127.1(9) . . ?
O1 C2 C1 116.0(10) . . ?
C3 C2 C1 116.9(11) . . ?
C4 C3 C2 121.4(10) . . ?
O2 C4 C3 128.7(9) . . ?
O2 C4 C5 114.6(10) . . ?
C3 C4 C5 116.7(10) . . ?
F4 C5 F6 106(2) . . ?
F4 C5 F5 108.3(18) . . ?
F6 C5 F5 93.2(17) . . ?
F4 C5 C4 115.3(17) . . ?
F6 C5 C4 116.3(12) . . ?
F5 C5 C4 115.2(15) . . ?
F9 C6 F8 107.0(13) . . ?
F9 C6 F7 101.6(12) . . ?
F8 C6 F7 101.8(13) . . ?
F9 C6 C7 118.4(10) . . ?
F8 C6 C7 114.0(9) . . ?
F7 C6 C7 112.1(12) . . ?
O3 C7 C8 128.0(8) . . ?
O3 C7 C6 115.8(8) . . ?
C8 C7 C6 116.1(7) . . ?
C9 C8 C7 122.0(8) . . ?
O4 C9 C8 128.7(8) . . ?
O4 C9 C10 113.8(8) . . ?
C8 C9 C10 117.4(8) . . ?
F12 C10 F11 106.2(9) . . ?
F12 C10 F10 105.1(11) . . ?
F11 C10 F10 107.8(11) . . ?
F12 C10 C9 112.1(9) . . ?
F11 C10 C9 115.2(10) . . ?
F10 C10 C9 109.9(9) . . ?
F15 C11 F14 108.3(11) . . ?
F15 C11 F13 101.7(10) . . ?
F14 C11 F13 104.6(12) . . ?
F15 C11 C12 114.6(10) . . ?
F14 C11 C12 116.5(9) . . ?
F13 C11 C12 109.7(9) . . ?
O5 C12 C13 127.2(7) . . ?
O5 C12 C11 115.1(8) . . ?
C13 C12 C11 117.4(8) . . ?
C14 C13 C12 122.0(7) . . ?
O6 C14 C13 129.2(8) . . ?
O6 C14 C15 114.7(7) . . ?
C13 C14 C15 116.0(8) . . ?
F17 C15 F18 103.3(13) . . ?
F17 C15 F16 100.3(13) . . ?
F18 C15 F16 106.7(12) . . ?
F17 C15 C14 116.0(11) . . ?
F18 C15 C14 115.3(10) . . ?
F16 C15 C14 113.6(8) . . ?
F21 C16 F20 107.9(12) . . ?
F21 C16 F19 106.0(14) . . ?
F20 C16 F19 101.2(13) . . ?
F21 C16 C17 117.4(11) . . ?
F20 C16 C17 111.6(13) . . ?
F19 C16 C17 111.3(11) . . ?
O7 C17 C18 128.1(8) . . ?
O7 C17 C16 115.6(8) . . ?
C18 C17 C16 116.3(9) . . ?
C19 C18 C17 121.1(9) . . ?
O8 C19 C18 129.7(8) . . ?
O8 C19 C20 115.3(9) . . ?
C18 C19 C20 115.0(10) . . ?
F24 C20 F22 112.6(16) . . ?
F24 C20 F23 106.8(16) . . ?
F22 C20 F23 99.0(13) . . ?
F24 C20 C19 117.6(12) . . ?
F22 C20 C19 112.2(13) . . ?
F23 C20 C19 106.6(14) . . ?
F27 C21 F26 115.0(13) . . ?
F27 C21 F25 101.5(16) . . ?
F26 C21 F25 98.8(13) . . ?
F27 C21 C22 118.2(11) . . ?
F26 C21 C22 112.9(14) . . ?
F25 C21 C22 107.3(12) . . ?
O9 C22 C23 128.1(8) . . ?
O9 C22 C21 115.6(9) . . ?
C23 C22 C21 116.3(9) . . ?
C24 C23 C22 123.3(9) . . ?
O10 C24 C23 127.4(9) . . ?
O10 C24 C25 114.3(10) . . ?
C23 C24 C25 118.2(10) . . ?
F29 C25 F28 113.2(19) . . ?
F29 C25 F30 105.3(18) . . ?
F28 C25 F30 96.5(16) . . ?
F29 C25 C24 117.6(15) . . ?
F28 C25 C24 116.5(13) . . ?
F30 C25 C24 104.2(17) . . ?
C27 C26 S1 117.9(9) . . ?
C26 C27 S2 119.5(10) . . ?
C29 C28 S2 121.4(7) . . ?
C29 C28 S1 124.3(8) . . ?
S2 C28 S1 114.2(6) . . ?
C28 C29 S3 123.9(7) . . ?
C28 C29 S4 121.8(8) . . ?
S3 C29 S4 114.0(6) . . ?
C31 C30 S3 119.8(10) . . ?
C30 C31 C32 125.2(11) . . ?
C30 C31 S4 116.2(8) . . ?
C32 C31 S4 118.7(8) . . ?
C33 C32 C31 125.7(11) . . ?
C32 C33 C34 128.1(11) . . ?
C38 C34 C35 116.8(9) . . ?
C38 C34 C33 120.3(10) . . ?
C35 C34 C33 122.9(9) . . ?
C36 C35 C34 122.0(10) . . ?
N1 C36 C35 118.7(12) . . ?
N1 C37 C38 119.7(9) . . ?
C34 C38 C37 121.0(11) . . ?
C40 C39 S6 116.0(16) . . ?
C39 C40 S5 114.6(15) . . ?
C42 C41 S6 123.2(10) . . ?
C42 C41 S5 124.1(12) . . ?
S6 C41 S5 112.6(8) . . ?
C41 C42 S8 125.0(11) . . ?
C41 C42 S7 120.9(10) . . ?
S8 C42 S7 114.0(7) . . ?
C44 C43 S7 120.1(18) . . ?
C43 C44 C45 118.6(16) . . ?
C43 C44 S8 126.6(16) . . ?
C45 C44 S8 114.2(10) . . ?
C46 C45 C44 125.8(15) . . ?
C45 C46 C47 122.6(14) . . ?
C48 C47 C51 115.5(9) . . ?
C48 C47 C46 127.5(9) . . ?
C51 C47 C46 117.0(11) . . ?
C49 C48 C47 122.4(10) . . ?
N2 C49 C48 121.4(12) . . ?
N2 C50 C51 121.1(10) . . ?
C50 C51 C47 119.9(12) . . ?
C2 O1 La1 137.1(6) . . ?
C4 O2 La1 134.6(6) . . ?
C7 O3 La1 134.8(5) . . ?
C9 O4 La1 134.2(5) . . ?
C12 O5 La1 134.2(5) . . ?
C14 O6 La1 134.8(5) . . ?
C17 O7 La1 136.5(5) . . ?
C19 O8 La1 131.7(5) . . ?
C22 O9 La1 134.3(6) . . ?
C24 O10 La1 137.9(6) . . ?
C26 S1 C28 94.7(5) . . ?
C27 S2 C28 93.1(6) . . ?
C30 S3 C29 94.6(5) . . ?
C31 S4 C29 95.3(5) . . ?
C41 S5 C40 96.5(10) . . ?
C39 S6 C41 97.7(9) . . ?
C43 S7 C42 87.6(8) . . ?
C44 S8 C42 89.0(7) . . ?
O7 La1 O10 89.4(2) . . ?
O7 La1 O1 153.3(2) . . ?
O10 La1 O1 66.5(2) . . ?
O7 La1 O5 69.68(18) . . ?
O10 La1 O5 149.50(19) . . ?
O1 La1 O5 126.5(2) . . ?
O7 La1 O6 73.04(19) . . ?
O10 La1 O6 128.91(18) . . ?
O1 La1 O6 130.9(2) . . ?
O5 La1 O6 67.18(16) . . ?
O7 La1 O3 133.04(18) . . ?
O10 La1 O3 137.36(19) . . ?
O1 La1 O3 72.5(2) . . ?
O5 La1 O3 68.20(18) . . ?
O6 La1 O3 72.28(19) . . ?
O7 La1 O4 124.85(18) . . ?
O10 La1 O4 86.81(18) . . ?
O1 La1 O4 67.63(19) . . ?
O5 La1 O4 123.19(17) . . ?
O6 La1 O4 67.51(17) . . ?
O3 La1 O4 66.74(17) . . ?
O7 La1 O9 67.57(19) . . ?
O10 La1 O9 66.50(18) . . ?
O1 La1 O9 91.2(2) . . ?
O5 La1 O9 84.68(17) . . ?
O6 La1 O9 137.61(18) . . ?
O3 La1 O9 126.79(18) . . ?
O4 La1 O9 151.36(18) . . ?
O7 La1 O2 113.19(19) . . ?
O10 La1 O2 104.48(19) . . ?
O1 La1 O2 65.24(19) . . ?
O5 La1 O2 66.67(19) . . ?
O6 La1 O2 126.60(18) . . ?
O3 La1 O2 66.80(18) . . ?
O4 La1 O2 121.00(18) . . ?
O9 La1 O2 60.46(19) . . ?
O7 La1 O8 65.91(18) . . ?
O10 La1 O8 62.29(19) . . ?
O1 La1 O8 109.00(19) . . ?
O5 La1 O8 122.80(18) . . ?
O6 La1 O8 66.75(17) . . ?
O3 La1 O8 124.48(18) . . ?
O4 La1 O8 63.88(18) . . ?
O9 La1 O8 108.73(18) . . ?
O2 La1 O8 166.43(19) . . ?
C37 N1 C36 121.6(9) . . ?
C49 N2 C50 119.6(9) . . ?
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
C1 F3 1.205(19) . ?
C1 F2 1.223(17) . ?
C1 F1 1.37(2) . ?
C1 C2 1.526(16) . ?
C2 O1 1.235(12) . ?
C2 C3 1.405(15) . ?
C3 C4 1.389(15) . ?
C4 O2 1.224(11) . ?
C4 C5 1.510(15) . ?
C5 F4 1.15(2) . ?
C5 F6 1.238(19) . ?
C5 F5 1.29(2) . ?
C6 F9 1.239(14) . ?
C6 F8 1.274(13) . ?
C6 F7 1.287(16) . ?
C6 C7 1.512(13) . ?
C7 O3 1.216(9) . ?
C7 C8 1.425(12) . ?
C8 C9 1.342(12) . ?
C9 O4 1.244(10) . ?
C9 C10 1.526(13) . ?
C10 F12 1.304(12) . ?
C10 F11 1.317(13) . ?
C10 F10 1.321(15) . ?
C11 F15 1.278(13) . ?
C11 F14 1.282(13) . ?
C11 F13 1.347(15) . ?
C11 C12 1.503(12) . ?
C12 O5 1.250(10) . ?
C12 C13 1.423(12) . ?
C13 C14 1.354(11) . ?
C14 O6 1.252(9) . ?
C14 C15 1.513(12) . ?
C15 F17 1.209(15) . ?
C15 F18 1.258(13) . ?
C15 F16 1.279(13) . ?
C16 F21 1.266(13) . ?
C16 F20 1.307(18) . ?
C16 F19 1.311(17) . ?
C16 C17 1.503(14) . ?
C17 O7 1.236(10) . ?
C17 C18 1.402(13) . ?
C18 C19 1.386(14) . ?
C19 O8 1.242(11) . ?
C19 C20 1.540(15) . ?
C20 F24 1.253(16) . ?
C20 F22 1.274(19) . ?
C20 F23 1.39(2) . ?
C21 F27 1.222(15) . ?
C21 F26 1.285(18) . ?
C21 F25 1.345(19) . ?
C21 C22 1.537(14) . ?
C22 O9 1.238(10) . ?
C22 C23 1.386(13) . ?
C23 C24 1.361(14) . ?
C24 O10 1.258(12) . ?
C24 C25 1.502(17) . ?
C25 F29 1.209(17) . ?
C25 F28 1.25(2) . ?
C25 F30 1.44(3) . ?
C26 C27 1.303(16) . ?
C26 S1 1.689(14) . ?
C27 S2 1.714(12) . ?
C28 C29 1.334(14) . ?
C28 S2 1.750(11) . ?
C28 S1 1.750(9) . ?
C29 S3 1.757(11) . ?
C29 S4 1.758(9) . ?
C30 C31 1.326(14) . ?
C30 S3 1.712(11) . ?
C31 C32 1.452(13) . ?
C31 S4 1.737(12) . ?
C32 C33 1.302(13) . ?
C33 C34 1.453(12) . ?
C34 C38 1.370(13) . ?
C34 C35 1.381(17) . ?
C35 C36 1.377(14) . ?
C36 N1 1.359(13) . ?
C37 N1 1.325(15) . ?
C37 C38 1.400(13) . ?
C39 C40 1.42(3) . ?
C39 S6 1.739(17) . ?
C40 S5 1.80(2) . ?
C41 C42 1.298(17) . ?
C41 S6 1.761(15) . ?
C41 S5 1.763(12) . ?
C42 S8 1.741(10) . ?
C42 S7 1.766(14) . ?
C43 C44 1.061(18) . ?
C43 S7 1.764(11) . ?
C44 C45 1.641(19) . ?
C44 S8 1.660(13) . ?
C45 C46 1.283(15) . ?
C46 C47 1.529(16) . ?
C47 C48 1.365(16) . ?
C47 C51 1.414(14) . ?
C48 C49 1.360(14) . ?
C49 N2 1.324(13) . ?
C50 N2 1.337(15) . ?
C50 C51 1.383(14) . ?
O1 La1 2.554(6) . ?
O2 La1 2.652(6) . ?
O3 La1 2.563(6) . ?
O4 La1 2.569(5) . ?
O5 La1 2.557(5) . ?
O6 La1 2.561(5) . ?
O7 La1 2.526(6) . ?
O8 La1 2.688(6) . ?
O9 La1 2.616(5) . ?
O10 La1 2.544(6) . ?
