#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:25:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179059 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302166.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_4302166
loop_
_publ_author_name
'Felipe Gándara'
'Víctor A. de la Peña-O'Shea'
'Francesc Illas'
'Natalia Snejko'
'David M. Proserpio'
'Enrique Gutiérrez-Puebla'
'M. Angeles Monge'
_publ_contact_author_address
;Instituto de Ciencia de Materiales de Madrid
CSIC
Campus Cantoblanco
28049, Madrid, 
Spain
;
_publ_contact_author_email       amonge@icmm.csic.es
_publ_contact_author_fax         +34913720623
_publ_contact_author_name        'Prof. M. A. Monge'
_publ_contact_author_phone       +34913349024
_publ_section_title
;
Three Lanthanum MOF Polymorphs: Insights into Kinetically and
Thermodynamically Controlled Phases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4707
_journal_page_last               4713
_journal_paper_doi               10.1021/ic801779j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C51 H24 F18 La2 O12'
_chemical_formula_sum            'C51 H24 F18 La2 O12'
_chemical_formula_weight         1448.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.8540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5600(3)
_cell_length_b                   24.8914(10)
_cell_length_c                   29.6752(12)
_cell_measurement_reflns_used    6763
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.55
_cell_volume                     5583.6(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0949
_diffrn_reflns_av_sigmaI/netI    0.1232
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37558
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_T_max  0.9087
_exptl_absorpt_correction_T_min  0.7367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.142
_refine_diff_density_min         -2.485
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         10731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0707P)²+41.7961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.2042
_reflns_number_gt                7189
_reflns_number_total             10731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801779j_si_002_2.cif
_cod_data_source_block           RPF-4beta
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4302166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.8038(17) 0.7392(5) -0.0799(4) 0.032(2) Uani 1 1 d . . .
C2 C 0.6840(15) 0.7410(5) -0.1182(4) 0.032(3) Uani 1 1 d . . .
C3 C 0.7349(16) 0.7662(6) -0.1562(4) 0.053(4) Uani 1 1 d . . .
H3 H 0.8430 0.7840 -0.1567 0.064 Uiso 1 1 calc R . .
C4 C 0.6277(17) 0.7656(6) -0.1943(4) 0.053(4) Uani 1 1 d . . .
H4 H 0.6640 0.7838 -0.2199 0.064 Uiso 1 1 calc R . .
C5 C 0.4674(15) 0.7386(5) -0.1951(4) 0.030(3) Uani 1 1 d . . .
C6 C 0.4128(17) 0.7145(6) -0.1559(4) 0.042(3) Uani 1 1 d . . .
H6 H 0.3032 0.6975 -0.1555 0.051 Uiso 1 1 calc R . .
C7 C 0.5144(16) 0.7148(5) -0.1181(4) 0.036(3) Uani 1 1 d . . .
H7 H 0.4749 0.6981 -0.0921 0.043 Uiso 1 1 calc R . .
C8 C 0.3546(15) 0.7392(5) -0.2391(4) 0.033(3) Uani 1 1 d . . .
C9 C 0.2282(18) 0.7889(6) -0.2353(4) 0.044(4) Uani 1 1 d . . .
C10 C 0.2438(17) 0.6868(6) -0.2433(4) 0.040(3) Uani 1 1 d . . .
C11 C 0.4692(16) 0.7413(5) -0.2817(4) 0.036(3) Uani 1 1 d . . .
C12 C 0.6161(17) 0.7087(6) -0.2845(4) 0.043(4) Uani 1 1 d . . .
H12 H 0.6405 0.6845 -0.2614 0.052 Uiso 1 1 calc R . .
C13 C 0.7283(17) 0.7114(6) -0.3210(4) 0.044(4) Uani 1 1 d . . .
H13 H 0.8310 0.6908 -0.3212 0.052 Uiso 1 1 calc R . .
C14 C 0.6877(13) 0.7444(5) -0.3569(4) 0.024(3) Uani 1 1 d . . .
C15 C 0.5335(16) 0.7756(5) -0.3547(4) 0.041(3) Uani 1 1 d . . .
H15 H 0.5026 0.7981 -0.3785 0.050 Uiso 1 1 calc R . .
C16 C 0.4282(16) 0.7731(6) -0.3176(4) 0.039(3) Uani 1 1 d . . .
H16 H 0.3257 0.7938 -0.3169 0.047 Uiso 1 1 calc R . .
C17 C 0.3099(17) 0.7499(5) 0.1046(4) 0.032(2) Uani 1 1 d . . .
C18 C 0.7921(16) 0.6359(5) 0.0704(4) 0.032(3) Uani 1 1 d . . .
C19 C 0.9059(15) 0.5957(4) 0.0936(4) 0.025(3) Uani 1 1 d . . .
C20 C 1.0783(16) 0.5857(5) 0.0795(4) 0.044(4) Uani 1 1 d . . .
H20 H 1.1239 0.6041 0.0550 0.053 Uiso 1 1 calc R . .
C21 C 1.1792(16) 0.5487(5) 0.1021(5) 0.040(3) Uani 1 1 d . . .
H21 H 1.2945 0.5431 0.0926 0.048 Uiso 1 1 calc R . .
C22 C 1.1210(15) 0.5197(5) 0.1373(4) 0.027(3) Uani 1 1 d . . .
C23 C 0.9492(17) 0.5292(6) 0.1515(5) 0.049(4) Uani 1 1 d . . .
H23 H 0.9041 0.5098 0.1754 0.058 Uiso 1 1 calc R . .
C24 C 0.8449(15) 0.5676(5) 0.1301(4) 0.042(4) Uani 1 1 d . . .
H24 H 0.7318 0.5743 0.1406 0.050 Uiso 1 1 calc R . .
C25 C 1.2484(15) 0.4797(5) 0.1614(4) 0.032(3) Uani 1 1 d . . .
C26 C 1.1525(18) 0.4320(7) 0.1834(5) 0.055(4) Uani 1 1 d . . .
C27 C 1.346(2) 0.5119(7) 0.1980(5) 0.055(4) Uani 1 1 d . . .
C28 C 1.3755(15) 0.4537(4) 0.1265(4) 0.028(3) Uani 1 1 d . . .
C29 C 1.3037(15) 0.4330(5) 0.0866(4) 0.035(3) Uani 1 1 d . . .
H29 H 1.1829 0.4366 0.0810 0.042 Uiso 1 1 calc R . .
C30 C 1.4057(16) 0.4077(5) 0.0556(4) 0.037(3) Uani 1 1 d . . .
H30 H 1.3542 0.3941 0.0293 0.044 Uiso 1 1 calc R . .
C31 C 1.5826(15) 0.4022(5) 0.0631(4) 0.029(3) Uani 1 1 d . . .
C32 C 1.6576(16) 0.4230(6) 0.1028(5) 0.048(4) Uani 1 1 d . . .
H32 H 1.7784 0.4190 0.1082 0.057 Uiso 1 1 calc R . .
C33 C 1.5569(16) 0.4490(5) 0.1340(4) 0.042(3) Uani 1 1 d . . .
H33 H 1.6091 0.4634 0.1599 0.050 Uiso 1 1 calc R . .
C34 C 1.2953(17) 0.6300(5) -0.0339(4) 0.032(3) Uani 1 1 d . . .
C35 C 0.9191(14) 0.8181(5) 0.0402(4) 0.028(3) Uani 1 1 d . . .
C36 C 0.8768(16) 0.8672(5) 0.0671(4) 0.031(3) Uani 1 1 d . . .
C37 C 0.9413(19) 0.9167(5) 0.0525(5) 0.051(4) Uani 1 1 d . . .
H37 H 1.0097 0.9186 0.0268 0.061 Uiso 1 1 calc R . .
C38 C 0.903(2) 0.9623(6) 0.0763(5) 0.054(4) Uani 1 1 d . . .
H38 H 0.9423 0.9954 0.0658 0.065 Uiso 1 1 calc R . .
C39 C 0.810(2) 0.9599(5) 0.1150(4) 0.050(4) Uani 1 1 d . . .
C40 C 0.745(2) 0.9113(5) 0.1305(5) 0.055(4) Uani 1 1 d . . .
H40 H 0.6818 0.9095 0.1571 0.066 Uiso 1 1 calc R . .
C41 C 0.7784(18) 0.8654(6) 0.1053(4) 0.043(3) Uani 1 1 d . . .
H41 H 0.7323 0.8326 0.1147 0.052 Uiso 1 1 calc R . .
C42 C 0.792(2) 1.0128(6) 0.1427(4) 0.057(4) Uani 1 1 d . . .
C43 C 0.973(3) 1.0236(6) 0.1665(6) 0.080(5) Uani 1 1 d . . .
C44 C 0.655(3) 1.0086(6) 0.1791(5) 0.080(5) Uani 1 1 d . . .
C45 C 0.736(2) 1.0596(5) 0.1115(5) 0.052(4) Uani 1 1 d . . .
C46 C 0.800(2) 1.1119(6) 0.1185(5) 0.057(4) Uani 1 1 d . . .
H46 H 0.8760 1.1191 0.1426 0.068 Uiso 1 1 calc R . .
C47 C 0.7496(17) 1.1527(5) 0.0896(4) 0.040(3) Uani 1 1 d . . .
H47 H 0.7940 1.1871 0.0943 0.048 Uiso 1 1 calc R . .
C48 C 0.6369(15) 1.1437(5) 0.0546(4) 0.032(3) Uani 1 1 d . . .
C49 C 0.5659(19) 1.0925(6) 0.0492(5) 0.055(4) Uani 1 1 d . . .
H49 H 0.4840 1.0862 0.0261 0.065 Uiso 1 1 calc R . .
C50 C 0.614(2) 1.0511(5) 0.0771(5) 0.052(4) Uani 1 1 d . . .
H50 H 0.5639 1.0172 0.0731 0.062 Uiso 1 1 calc R . .
C51 C 0.4114(16) 0.8136(5) -0.0224(4) 0.030(3) Uani 1 1 d . . .
F1 F 0.1468(11) 0.7894(4) -0.1954(3) 0.066(3) Uani 1 1 d . . .
F2 F 0.3175(12) 0.8340(3) -0.2392(3) 0.061(2) Uani 1 1 d . . .
F3 F 0.1013(11) 0.7880(4) -0.2667(3) 0.068(3) Uani 1 1 d . . .
F4 F 0.1053(10) 0.6862(4) -0.2149(3) 0.064(3) Uani 1 1 d . . .
F5 F 0.3389(12) 0.6443(4) -0.2358(3) 0.066(2) Uani 1 1 d . . .
F6 F 0.1698(11) 0.6826(4) -0.2850(3) 0.067(3) Uani 1 1 d . . .
F7 F 1.0360(11) 0.4090(4) 0.1549(3) 0.069(3) Uani 1 1 d . . .
F8 F 1.2631(11) 0.3942(4) 0.1967(3) 0.073(3) Uani 1 1 d . . .
F9 F 1.0622(13) 0.4467(4) 0.2195(3) 0.082(3) Uani 1 1 d . . .
F10 F 1.4473(12) 0.4811(5) 0.2246(3) 0.088(3) Uani 1 1 d . . .
F11 F 1.2338(11) 0.5379(4) 0.2236(3) 0.079(3) Uani 1 1 d . . .
F12 F 1.4508(11) 0.5486(4) 0.1789(3) 0.071(3) Uani 1 1 d . . .
F13 F 1.0431(18) 0.9773(4) 0.1847(4) 0.115(5) Uani 1 1 d . . .
F14 F 1.0980(17) 1.0386(5) 0.1364(4) 0.107(4) Uani 1 1 d . . .
F15 F 0.9743(19) 1.0595(4) 0.1983(3) 0.119(5) Uani 1 1 d . . .
F16 F 0.714(2) 0.9760(4) 0.2133(3) 0.129(5) Uani 1 1 d . . .
F17 F 0.633(2) 1.0570(4) 0.1997(4) 0.143(6) Uani 1 1 d . . .
F18 F 0.5001(16) 0.9924(4) 0.1624(4) 0.097(4) Uani 1 1 d . . .
La1 La 1.06301(8) 0.72139(3) -0.00250(2) 0.02188(18) Uani 1 1 d . . .
La2 La 0.56690(8) 0.72579(3) 0.03277(2) 0.02191(19) Uani 1 1 d . . .
O1 O 0.9669(11) 0.7459(4) -0.0809(3) 0.054(3) Uani 1 1 d . . .
O2 O 0.7409(9) 0.7244(3) -0.0397(2) 0.0316(19) Uani 1 1 d . . .
O3 O 0.4641(11) 0.7654(4) 0.1067(3) 0.043(2) Uani 1 1 d . . .
O4 O 0.2517(10) 0.7285(3) 0.0673(2) 0.0270(17) Uani 1 1 d . . .
O5 O 0.6429(12) 0.6471(4) 0.0855(3) 0.052(3) Uani 1 1 d . . .
O6 O 0.8504(10) 0.6614(3) 0.0366(3) 0.0329(19) Uani 1 1 d . . .
O7 O 1.1360(12) 0.6349(4) -0.0426(3) 0.053(3) Uani 1 1 d . . .
O8 O 1.3677(11) 0.6571(3) -0.0016(3) 0.036(2) Uani 1 1 d . . .
O9 O 1.0192(13) 0.8197(4) 0.0104(3) 0.0477(17) Uani 1 1 d . . .
O10 O 0.8463(10) 0.7730(3) 0.0505(3) 0.0300(18) Uani 1 1 d . . .
O11 O 0.5296(12) 0.8207(3) 0.0067(3) 0.0477(17) Uani 1 1 d . . .
O12 O 0.3396(9) 0.7665(3) -0.0250(2) 0.0231(17) 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'
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
O1 C1 O2 114.9(10) . . ?
O1 C1 C2 126.0(10) . . ?
O2 C1 C2 118.8(11) . . ?
O1 C1 La1 53.7(6) . . ?
O2 C1 La1 61.3(5) . . ?
C2 C1 La1 173.0(9) . . ?
C3 C2 C1 119.2(11) . . ?
C3 C2 C7 118.5(10) . . ?
C1 C2 C7 122.2(10) . . ?
C2 C3 C4 120.5(11) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 121.5(11) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 117.9(11) . . ?
C6 C5 C8 123.2(10) . . ?
C4 C5 C8 118.8(10) . . ?
C7 C6 C5 121.7(12) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C2 119.7(11) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C11 C8 C5 112.4(9) . . ?
C11 C8 C10 105.7(10) . . ?
C5 C8 C10 110.5(10) . . ?
C11 C8 C9 112.4(10) . . ?
C5 C8 C9 106.0(9) . . ?
C10 C8 C9 109.9(11) . . ?
F2 C9 F3 108.6(12) . . ?
F2 C9 F1 108.2(11) . . ?
F3 C9 F1 106.4(10) . . ?
F2 C9 C8 110.6(11) . . ?
F3 C9 C8 111.8(11) . . ?
F1 C9 C8 111.0(11) . . ?
F5 C10 F4 108.4(11) . . ?
F5 C10 F6 108.4(12) . . ?
F4 C10 F6 104.7(10) . . ?
F5 C10 C8 112.0(10) . . ?
F4 C10 C8 112.2(11) . . ?
F6 C10 C8 110.7(11) . . ?
C16 C11 C12 118.0(12) . . ?
C16 C11 C8 122.5(11) . . ?
C12 C11 C8 119.4(11) . . ?
C11 C12 C13 121.5(12) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 120.1(11) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 118.0(10) . . ?
C13 C14 C17 121.2(10) . 4_675 ?
C15 C14 C17 120.6(10) . 4_675 ?
C16 C15 C14 120.4(11) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C11 C16 C15 121.8(12) . . ?
C11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
O3 C17 O4 118.8(11) . . ?
O3 C17 C14 122.0(11) . 4_576 ?
O4 C17 C14 119.2(11) . 4_576 ?
O3 C17 La2 57.9(6) . . ?
O4 C17 La2 61.5(6) . . ?
C14 C17 La2 172.9(8) 4_576 . ?
O5 C18 O6 119.8(11) . . ?
O5 C18 C19 120.3(10) . . ?
O6 C18 C19 119.8(10) . . ?
O5 C18 La2 57.4(6) . . ?
O6 C18 La2 62.5(6) . . ?
C19 C18 La2 173.4(8) . . ?
C24 C19 C20 118.0(10) . . ?
C24 C19 C18 120.7(10) . . ?
C20 C19 C18 121.3(10) . . ?
C21 C20 C19 119.4(11) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 123.7(11) . . ?
C22 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?
C21 C22 C23 117.3(11) . . ?
C21 C22 C25 119.5(10) . . ?
C23 C22 C25 123.1(11) . . ?
C24 C23 C22 120.5(11) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C19 C24 C23 121.1(11) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C27 C25 C26 109.2(11) . . ?
C27 C25 C22 106.4(11) . . ?
C26 C25 C22 113.3(10) . . ?
C27 C25 C28 113.0(10) . . ?
C26 C25 C28 105.0(10) . . ?
C22 C25 C28 110.1(9) . . ?
F8 C26 F9 106.7(11) . . ?
F8 C26 F7 107.0(14) . . ?
F9 C26 F7 106.6(12) . . ?
F8 C26 C25 112.1(11) . . ?
F9 C26 C25 112.3(13) . . ?
F7 C26 C25 111.8(11) . . ?
F11 C27 F10 108.0(12) . . ?
F11 C27 F12 107.3(13) . . ?
F10 C27 F12 107.9(14) . . ?
F11 C27 C25 110.8(13) . . ?
F10 C27 C25 112.7(13) . . ?
F12 C27 C25 109.8(12) . . ?
C33 C28 C29 118.5(11) . . ?
C33 C28 C25 122.8(10) . . ?
C29 C28 C25 118.7(10) . . ?
C30 C29 C28 121.8(11) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C31 C30 C29 120.0(11) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 119.1(11) . . ?
C30 C31 C34 124.7(11) . 3_865 ?
C32 C31 C34 115.9(10) . 3_865 ?
C33 C32 C31 121.5(11) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C28 119.1(12) . . ?
C32 C33 H33 120.4 . . ?
C28 C33 H33 120.4 . . ?
O7 C34 O8 120.6(11) . . ?
O7 C34 C31 122.4(11) . 3_865 ?
O8 C34 C31 116.7(11) . 3_865 ?
O7 C34 La1 54.7(6) . . ?
O8 C34 La1 67.6(6) . . ?
C31 C34 La1 159.9(8) 3_865 . ?
O9 C35 O10 119.4(11) . . ?
O9 C35 C36 121.3(11) . . ?
O10 C35 C36 119.3(10) . . ?
O9 C35 La1 57.0(7) . . ?
O10 C35 La1 63.3(6) . . ?
C36 C35 La1 169.3(8) . . ?
C41 C36 C37 119.0(12) . . ?
C41 C36 C35 122.6(11) . . ?
C37 C36 C35 118.4(11) . . ?
C38 C37 C36 119.7(13) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 121.0(13) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 120.6(13) . . ?
C38 C39 C42 117.5(13) . . ?
C40 C39 C42 121.8(12) . . ?
C39 C40 C41 118.2(13) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 H40 120.9 . . ?
C36 C41 C40 121.5(13) . . ?
C36 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C44 C42 C45 107.5(13) . . ?
C44 C42 C43 107.1(14) . . ?
C45 C42 C43 111.8(13) . . ?
C44 C42 C39 112.7(13) . . ?
C45 C42 C39 110.2(11) . . ?
C43 C42 C39 107.5(13) . . ?
F15 C43 F14 107.0(18) . . ?
F15 C43 F13 107.0(13) . . ?
F14 C43 F13 102.8(17) . . ?
F15 C43 C42 116.3(18) . . ?
F14 C43 C42 111.3(13) . . ?
F13 C43 C42 111.4(15) . . ?
F18 C44 F17 108.6(18) . . ?
F18 C44 F16 111.8(17) . . ?
F17 C44 F16 103.4(13) . . ?
F18 C44 C42 111.3(14) . . ?
F17 C44 C42 110.5(16) . . ?
F16 C44 C42 110.9(17) . . ?
C50 C45 C46 118.4(12) . . ?
C50 C45 C42 119.9(13) . . ?
C46 C45 C42 121.6(14) . . ?
C47 C46 C45 120.2(13) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C46 121.3(13) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C47 C48 C49 118.6(12) . . ?
C47 C48 C51 121.8(11) . 3_675 ?
C49 C48 C51 119.7(11) . 3_675 ?
C50 C49 C48 121.5(13) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C45 119.9(13) . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
O11 C51 O12 117.8(10) . . ?
O11 C51 C48 121.1(11) . 3_675 ?
O12 C51 C48 121.0(10) . 3_675 ?
O11 C51 La2 56.4(6) . . ?
O12 C51 La2 61.8(5) . . ?
C48 C51 La2 169.7(8) 3_675 . ?
O12 La1 O6 162.0(2) 1_655 . ?
O12 La1 O1 82.7(3) 1_655 . ?
O6 La1 O1 113.4(3) . . ?
O12 La1 O4 73.6(2) 1_655 1_655 ?
O6 La1 O4 91.2(3) . 1_655 ?
O1 La1 O4 155.0(3) . 1_655 ?
O12 La1 O9 73.2(3) 1_655 . ?
O6 La1 O9 115.3(3) . . ?
O1 La1 O9 82.3(3) . . ?
O4 La1 O9 83.1(3) 1_655 . ?
O12 La1 O7 93.9(3) 1_655 . ?
O6 La1 O7 81.7(3) . . ?
O1 La1 O7 80.3(3) . . ?
O4 La1 O7 108.9(3) 1_655 . ?
O9 La1 O7 159.6(3) . . ?
O12 La1 O10 118.6(2) 1_655 . ?
O6 La1 O10 66.5(2) . . ?
O1 La1 O10 105.2(3) . . ?
O4 La1 O10 79.8(2) 1_655 . ?
O9 La1 O10 49.0(3) . . ?
O7 La1 O10 147.4(3) . . ?
O12 La1 O2 130.3(2) 1_655 . ?
O6 La1 O2 67.5(2) . . ?
O1 La1 O2 49.9(2) . . ?
O4 La1 O2 148.0(2) 1_655 . ?
O9 La1 O2 85.0(3) . . ?
O7 La1 O2 91.9(3) . . ?
O10 La1 O2 70.1(2) . . ?
O12 La1 O8 64.2(2) 1_655 . ?
O6 La1 O8 100.9(2) . . ?
O1 La1 O8 112.0(3) . . ?
O4 La1 O8 64.8(2) 1_655 . ?
O9 La1 O8 131.9(3) . . ?
O7 La1 O8 48.1(3) . . ?
O10 La1 O8 142.6(2) . . ?
O2 La1 O8 140.0(2) . . ?
O12 La1 C35 93.7(3) 1_655 . ?
O6 La1 C35 92.6(3) . . ?
O1 La1 C35 95.6(3) . . ?
O4 La1 C35 78.2(3) 1_655 . ?
O9 La1 C35 23.2(3) . . ?
O7 La1 C35 170.8(3) . . ?
O10 La1 C35 26.1(3) . . ?
O2 La1 C35 79.2(3) . . ?
O8 La1 C35 140.7(3) . . ?
O12 La1 C34 76.2(3) 1_655 . ?
O6 La1 C34 94.2(3) . . ?
O1 La1 C34 93.4(3) . . ?
O4 La1 C34 88.9(3) 1_655 . ?
O9 La1 C34 149.4(3) . . ?
O7 La1 C34 23.5(3) . . ?
O10 La1 C34 157.2(3) . . ?
O2 La1 C34 115.1(3) . . ?
O8 La1 C34 25.1(3) . . ?
C35 La1 C34 165.6(3) . . ?
O12 La1 C1 105.6(3) 1_655 . ?
O6 La1 C1 91.5(3) . . ?
O1 La1 C1 23.6(3) . . ?
O4 La1 C1 166.2(3) 1_655 . ?
O9 La1 C1 83.5(3) . . ?
O7 La1 C1 84.9(3) . . ?
O10 La1 C1 88.9(3) . . ?
O2 La1 C1 26.3(3) . . ?
O8 La1 C1 127.8(3) . . ?
C35 La1 C1 88.1(3) . . ?
C34 La1 C1 104.4(3) . . ?
O10 La2 O8 157.8(3) . 1_455 ?
O10 La2 O11 73.0(3) . . ?
O8 La2 O11 117.2(3) 1_455 . ?
O10 La2 O3 84.4(3) . . ?
O8 La2 O3 115.5(3) 1_455 . ?
O11 La2 O3 82.2(3) . . ?
O10 La2 O2 74.6(2) . . ?
O8 La2 O2 87.8(3) 1_455 . ?
O11 La2 O2 79.0(3) . . ?
O3 La2 O2 155.1(3) . . ?
O10 La2 O5 92.9(3) . . ?
O8 La2 O5 81.6(3) 1_455 . ?
O11 La2 O5 158.8(3) . . ?
O3 La2 O5 80.7(3) . . ?
O2 La2 O5 113.1(3) . . ?
O10 La2 O4 133.5(2) . . ?
O8 La2 O4 68.1(2) 1_455 . ?
O11 La2 O4 89.9(3) . . ?
O3 La2 O4 50.0(2) . . ?
O2 La2 O4 145.2(2) . . ?
O5 La2 O4 88.7(2) . . ?
O10 La2 O12 120.5(2) . . ?
O8 La2 O12 67.0(2) 1_455 . ?
O11 La2 O12 50.3(3) . . ?
O3 La2 O12 102.1(3) . . ?
O2 La2 O12 78.1(2) . . ?
O5 La2 O12 146.6(3) . . ?
O4 La2 O12 69.7(2) . . ?
O10 La2 O6 66.0(2) . . ?
O8 La2 O6 94.9(3) 1_455 . ?
O11 La2 O6 131.7(3) . . ?
O3 La2 O6 116.9(3) . . ?
O2 La2 O6 66.6(2) . . ?
O5 La2 O6 49.2(2) . . ?
O4 La2 O6 137.2(2) . . ?
O12 La2 O6 141.0(2) . . ?
O10 La2 C51 95.6(3) . . ?
O8 La2 C51 92.7(3) 1_455 . ?
O11 La2 C51 24.5(3) . . ?
O3 La2 C51 93.8(3) . . ?
O2 La2 C51 75.4(3) . . ?
O5 La2 C51 169.4(3) . . ?
O4 La2 C51 80.8(3) . . ?
O12 La2 C51 25.9(3) . . ?
O6 La2 C51 140.9(3) . . ?
O10 La2 C17 108.6(3) . . ?
O8 La2 C17 92.0(3) 1_455 . ?
O11 La2 C17 87.6(3) . . ?
O3 La2 C17 24.2(3) . . ?
O2 La2 C17 164.7(3) . . ?
O5 La2 C17 81.9(3) . . ?
O4 La2 C17 26.0(3) . . ?
O12 La2 C17 87.8(3) . . ?
O6 La2 C17 128.6(3) . . ?
C51 La2 C17 89.3(3) . . ?
O10 La2 C18 78.3(3) . . ?
O8 La2 C18 88.7(3) 1_455 . ?
O11 La2 C18 151.1(3) . . ?
O3 La2 C18 98.4(3) . . ?
O2 La2 C18 90.4(3) . . ?
O5 La2 C18 24.2(3) . . ?
O4 La2 C18 112.8(3) . . ?
O12 La2 C18 153.2(3) . . ?
O6 La2 C18 24.9(3) . . ?
C51 La2 C18 165.7(3) . . ?
C17 La2 C18 104.8(3) . . ?
C1 O1 La1 102.7(7) . . ?
C1 O2 La2 160.7(7) . . ?
C1 O2 La1 92.5(7) . . ?
La2 O2 La1 97.5(2) . . ?
C17 O3 La2 97.8(7) . . ?
C17 O4 La1 156.2(7) . 1_455 ?
C17 O4 La2 92.6(7) . . ?
La1 O4 La2 100.7(2) 1_455 . ?
C18 O5 La2 98.4(7) . . ?
C18 O6 La1 154.0(8) . . ?
C18 O6 La2 92.5(7) . . ?
La1 O6 La2 98.2(3) . . ?
C34 O7 La1 101.8(7) . . ?
C34 O8 La2 156.1(8) . 1_655 ?
C34 O8 La1 87.3(7) . . ?
La2 O8 La1 95.9(3) 1_655 . ?
C35 O9 La1 99.8(8) . . ?
C35 O10 La2 137.0(7) . . ?
C35 O10 La1 90.6(6) . . ?
La2 O10 La1 100.4(3) . . ?
C51 O11 La2 99.0(7) . . ?
C51 O12 La1 138.6(7) . 1_455 ?
C51 O12 La2 92.3(6) . . ?
La1 O12 La2 101.4(2) 1_455 . ?
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 O1 1.245(14) . ?
C1 O2 1.342(13) . ?
C1 C2 1.443(16) . ?
C1 La1 3.031(12) . ?
C2 C3 1.350(16) . ?
C2 C7 1.439(16) . ?
C3 C4 1.381(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(15) . ?
C5 C8 1.547(15) . ?
C6 C7 1.351(16) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C11 1.545(17) . ?
C8 C10 1.554(17) . ?
C8 C9 1.569(17) . ?
C9 F2 1.315(16) . ?
C9 F3 1.328(14) . ?
C9 F1 1.342(14) . ?
C10 F5 1.296(15) . ?
C10 F4 1.354(14) . ?
C10 F6 1.353(14) . ?
C11 C16 1.359(16) . ?
C11 C12 1.379(17) . ?
C12 C13 1.386(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.403(16) . ?
C14 C17 1.488(15) 4_675 ?
C15 C16 1.369(16) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O3 1.229(14) . ?
C17 O4 1.299(14) . ?
C17 C14 1.488(15) 4_576 ?
C17 La2 2.966(12) . ?
C18 O5 1.251(14) . ?
C18 O6 1.273(13) . ?
C18 C19 1.482(15) . ?
C18 La2 3.015(12) . ?
C19 C24 1.375(15) . ?
C19 C20 1.397(15) . ?
C20 C21 1.365(16) . ?
C20 H20 0.9300 . ?
C21 C22 1.350(16) . ?
C21 H21 0.9300 . ?
C22 C23 1.391(16) . ?
C22 C25 1.551(15) . ?
C23 C24 1.386(16) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C27 1.531(19) . ?
C25 C26 1.542(19) . ?
C25 C28 1.565(16) . ?
C26 F8 1.315(14) . ?
C26 F9 1.330(16) . ?
C26 F7 1.340(18) . ?
C27 F11 1.319(15) . ?
C27 F10 1.331(17) . ?
C27 F12 1.339(18) . ?
C28 C33 1.391(16) . ?
C28 C29 1.393(15) . ?
C29 C30 1.364(16) . ?
C29 H29 0.9300 . ?
C30 C31 1.359(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.400(16) . ?
C31 C34 1.506(16) 3_865 ?
C32 C33 1.370(17) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 O7 1.234(14) . ?
C34 O8 1.286(13) . ?
C34 C31 1.506(16) 3_865 ?
C34 La1 3.029(12) . ?
C35 O9 1.173(13) . ?
C35 O10 1.290(13) . ?
C35 C36 1.499(16) . ?
C35 La1 2.936(11) . ?
C36 C41 1.366(17) . ?
C36 C37 1.395(17) . ?
C37 C38 1.368(18) . ?
C37 H37 0.9300 . ?
C38 C39 1.358(18) . ?
C38 H38 0.9300 . ?
C39 C40 1.386(19) . ?
C39 C42 1.560(19) . ?
C40 C41 1.391(18) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 C44 1.51(2) . ?
C42 C45 1.542(18) . ?
C42 C43 1.56(3) . ?
C43 F15 1.299(18) . ?
C43 F14 1.36(2) . ?
C43 F13 1.375(17) . ?
C44 F18 1.33(2) . ?
C44 F17 1.363(17) . ?
C44 F16 1.368(18) . ?
C45 C50 1.385(19) . ?
C45 C46 1.401(19) . ?
C46 C47 1.379(17) . ?
C46 H46 0.9300 . ?
C47 C48 1.352(16) . ?
C47 H47 0.9300 . ?
C48 C49 1.392(17) . ?
C48 C51 1.473(15) 3_675 ?
C49 C50 1.367(18) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 O11 1.246(13) . ?
C51 O12 1.294(13) . ?
C51 C48 1.473(15) 3_675 ?
C51 La2 2.962(11) . ?
La1 O12 2.474(7) 1_655 ?
La1 O6 2.492(8) . ?
La1 O1 2.503(9) . ?
La1 O4 2.503(7) 1_655 ?
La1 O9 2.500(9) . ?
La1 O7 2.526(8) . ?
La1 O10 2.623(7) . ?
La1 O2 2.660(7) . ?
La1 O8 2.805(8) . ?
La2 O10 2.466(8) . ?
La2 O8 2.488(8) 1_455 ?
La2 O11 2.499(9) . ?
La2 O3 2.537(8) . ?
La2 O2 2.539(7) . ?
La2 O5 2.568(8) . ?
La2 O4 2.609(7) . ?
La2 O12 2.613(7) . ?
La2 O6 2.678(7) . ?
O4 La1 2.503(7) 1_455 ?
O8 La2 2.488(8) 1_655 ?
O12 La1 2.474(7) 1_455 ?
