#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:16:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179102 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306463.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_4306463
loop_
_publ_author_name
'Mathias U. Kramer'
'Dominique Robert'
'Stefan Arndt'
'Peter M. Zeimentz'
'Thomas P. Spaniol'
'Ahmed Yahia'
'Laurent Maron'
'Odile Eisenstein'
'Jun Okuda'
_publ_contact_author_address
;
        Institute for Inorganic Chemistry
        RWTH Aachen University
        Landoltweg 1
        D-52074 Aachen
        Germany
;
_publ_contact_author_email       jun.okuda@ac.rwth-aachen.de
_publ_contact_author_fax         '0049 241 8092644'
_publ_contact_author_name        'Jun Okuda'
_publ_contact_author_phone       '0049 241 8094645'
_publ_section_title
;
Cationic Methyl Complexes of the Rare-Earth Metals: An Experimental and
Computational Study on Synthesis, Structure, and Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9265
_journal_page_last               9278
_journal_paper_doi               10.1021/ic801259n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
;

  (C25 H51 La O6 2+), (C24 H16 B F4 -)2   

;
_chemical_formula_sum            'C73 H83 B2 F8 La O6'
_chemical_formula_weight         1368.92
_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                 103.8331(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4672(12)
_cell_length_b                   12.7014(11)
_cell_length_c                   18.2100(15)
_cell_measurement_reflns_used    5236
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.16
_cell_volume                     3249.1(5)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      110(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       '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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44720
_diffrn_reflns_theta_full        29.85
_diffrn_reflns_theta_max         29.85
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.7428
_exptl_absorpt_correction_T_min  0.6152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Platon Mulabs'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         9115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0951P)²+1.1052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1811
_reflns_number_gt                6381
_reflns_number_total             9115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801259n_si_002_07.cif
_cod_data_source_block           4'-La
_cod_database_code               4306463
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
La La 0.45908(2) 0.03590(2) 0.486258(18) 0.02911(12) Uani 0.50 1 d P . 1
O3A O 0.2794(3) -0.0015(3) 0.4637(3) 0.0352(9) Uani 0.50 1 d P A 1
C1 C 0.3845(4) 0.2045(5) 0.4397(4) 0.0382(13) Uani 0.50 1 d P B 1
H1A H 0.3410 0.1941 0.3900 0.057 Uiso 0.50 1 calc PR B 1
H1B H 0.4339 0.2553 0.4353 0.057 Uiso 0.50 1 calc PR B 1
H1C H 0.3489 0.2314 0.4752 0.057 Uiso 0.50 1 calc PR B 1
C2A C 0.2393(6) -0.0992(7) 0.4853(5) 0.0560(19) Uiso 0.50 1 d P A 1
H2A1 H 0.2468 -0.1014 0.5408 0.067 Uiso 0.50 1 calc PR A 1
H2A2 H 0.2727 -0.1607 0.4703 0.067 Uiso 0.50 1 calc PR A 1
C3A C 0.1377(6) -0.1022(7) 0.4463(5) 0.062(2) Uiso 0.50 1 d P A 1
H3A1 H 0.1001 -0.1377 0.4778 0.074 Uiso 0.50 1 calc PR A 1
H3A2 H 0.1281 -0.1398 0.3974 0.074 Uiso 0.50 1 calc PR A 1
C4A C 0.1094(5) 0.0105(6) 0.4341(4) 0.0500(16) Uiso 0.50 1 d P A 1
H4A1 H 0.0565 0.0197 0.3887 0.060 Uiso 0.50 1 calc PR A 1
H4A2 H 0.0907 0.0405 0.4786 0.060 Uiso 0.50 1 calc PR A 1
C5A C 0.1973(5) 0.0574(6) 0.4237(4) 0.0368(14) Uiso 0.50 1 d P A 1
H5A1 H 0.1961 0.0590 0.3691 0.044 Uiso 0.50 1 calc PR A 1
H5A2 H 0.2021 0.1309 0.4424 0.044 Uiso 0.50 1 calc PR A 1
O3B O 0.6374(4) -0.0131(6) 0.5270(3) 0.077(2) Uani 0.50 1 d P C 2
C2B C 0.6802(10) -0.1126(11) 0.5565(8) 0.112(4) Uiso 0.50 1 d P C 2
H2B1 H 0.6781 -0.1643 0.5155 0.135 Uiso 0.50 1 calc PR C 2
H2B2 H 0.6483 -0.1427 0.5941 0.135 Uiso 0.50 1 calc PR C 2
C3B C 0.7814(12) -0.0804(13) 0.5930(10) 0.119(5) Uiso 0.50 1 d P C 2
H3B1 H 0.7892 -0.0719 0.6482 0.142 Uiso 0.50 1 calc PR C 2
H3B2 H 0.8260 -0.1358 0.5847 0.142 Uiso 0.50 1 calc PR C 2
C4B C 0.8024(15) 0.0158(17) 0.5610(12) 0.156(7) Uiso 0.50 1 d P C 2
H4B1 H 0.8374 0.0008 0.5217 0.187 Uiso 0.50 1 calc PR C 2
H4B2 H 0.8443 0.0587 0.6008 0.187 Uiso 0.50 1 calc PR C 2
C5B C 0.7130(11) 0.0784(14) 0.5261(9) 0.119(5) Uiso 0.50 1 d P C 2
H5B1 H 0.7118 0.1024 0.4742 0.143 Uiso 0.50 1 calc PR C 2
H5B2 H 0.7042 0.1392 0.5577 0.143 Uiso 0.50 1 calc PR C 2
O1 O 0.5508(3) 0.0518(2) 0.38291(18) 0.0899(13) Uani 1 1 d . . .
O2 O 0.4431(3) -0.1469(3) 0.41084(17) 0.0941(13) Uani 1 1 d . . .
F1 F 0.82530(15) -0.58694(18) 0.74829(10) 0.0546(5) Uani 1 1 d . . .
F2 F 1.02659(16) -0.8110(3) 0.32156(14) 0.0852(9) Uani 1 1 d . . .
F3 F 0.38032(14) -0.6138(3) 0.26204(14) 0.0992(12) Uani 1 1 d . . .
F4 F 0.85747(18) -0.08579(17) 0.37911(12) 0.0639(6) Uani 1 1 d . . .
B B 0.7695(2) -0.5250(3) 0.42378(19) 0.0348(7) Uani 1 1 d . . .
C6 C 0.5438(3) 0.1508(3) 0.3430(2) 0.0607(11) Uani 1 1 d . . .
H6A H 0.5815 0.2058 0.3755 0.073 Uiso 1 1 calc R . .
H6B H 0.4767 0.1743 0.3275 0.073 Uiso 1 1 calc R . .
C7 C 0.5829(2) 0.1302(3) 0.27466(19) 0.0483(8) Uani 1 1 d . . .
H7A H 0.5322 0.1062 0.2312 0.058 Uiso 1 1 calc R . .
H7B H 0.6132 0.1941 0.2599 0.058 Uiso 1 1 calc R . .
C8 C 0.6546(3) 0.0454(3) 0.30126(19) 0.0486(8) Uani 1 1 d . . .
H8A H 0.6674 0.0050 0.2582 0.058 Uiso 1 1 calc R . .
H8B H 0.7152 0.0746 0.3317 0.058 Uiso 1 1 calc R . .
C9 C 0.6063(6) -0.0210(4) 0.3483(3) 0.108(2) Uani 1 1 d . . .
H9A H 0.5642 -0.0734 0.3165 0.130 Uiso 1 1 calc R . .
H9B H 0.6538 -0.0588 0.3877 0.130 Uiso 1 1 calc R . .
C10 C 0.4668(6) -0.2556(7) 0.4178(5) 0.154(4) Uani 1 1 d . . .
H10A H 0.4464 -0.2870 0.4612 0.185 Uiso 1 1 calc R . .
H10B H 0.5363 -0.2655 0.4256 0.185 Uiso 1 1 calc R . .
C11 C 0.4147(6) -0.3056(5) 0.3451(5) 0.130(3) Uani 1 1 d . . .
H11A H 0.4607 -0.3345 0.3179 0.156 Uiso 1 1 calc R . .
H11B H 0.3744 -0.3641 0.3555 0.156 Uiso 1 1 calc R . .
C12 C 0.3561(4) -0.2261(4) 0.2994(3) 0.0916(18) Uani 1 1 d . . .
H12A H 0.3699 -0.2219 0.2488 0.110 Uiso 1 1 calc R . .
H12B H 0.2877 -0.2425 0.2931 0.110 Uiso 1 1 calc R . .
C13 C 0.3787(6) -0.1336(4) 0.3378(3) 0.134(3) Uani 1 1 d . . .
H13A H 0.3195 -0.1000 0.3444 0.161 Uiso 1 1 calc R . .
H13B H 0.4082 -0.0856 0.3070 0.161 Uiso 1 1 calc R . .
C14 C 0.78746(19) -0.5435(2) 0.51572(17) 0.0341(6) Uani 1 1 d . . .
C15 C 0.8367(2) -0.6290(3) 0.55356(18) 0.0430(7) Uani 1 1 d . . .
H15 H 0.8622 -0.6793 0.5252 0.052 Uiso 1 1 calc R . .
C16 C 0.8504(2) -0.6446(3) 0.63155(19) 0.0480(8) Uani 1 1 d . . .
H16 H 0.8844 -0.7040 0.6558 0.058 Uiso 1 1 calc R . .
C17 C 0.8134(2) -0.5718(3) 0.67178(17) 0.0409(7) Uani 1 1 d . . .
C18 C 0.7654(2) -0.4845(3) 0.63894(18) 0.0406(7) Uani 1 1 d . . .
C19 H 0.7410 -0.4343 0.6681 0.049 Uiso 1 1 calc R . .
H19 C 0.7537(2) -0.4719(2) 0.56168(18) 0.0378(7) Uani 1 1 d . . .
C20 H 0.7208 -0.4111 0.5385 0.045 Uiso 1 1 calc R . .
H20 C 0.84055(19) -0.6023(3) 0.39077(16) 0.0385(7) Uani 1 1 d . . .
C21 C 0.8203(2) -0.7088(3) 0.37721(18) 0.0425(7) Uani 1 1 d . . .
H21 H 0.7614 -0.7346 0.3844 0.051 Uiso 1 1 calc R . .
C22 C 0.8808(2) -0.7802(3) 0.35386(19) 0.0516(9) Uani 1 1 d . . .
H22 H 0.8640 -0.8522 0.3451 0.062 Uiso 1 1 calc R . .
C23 C 0.9660(2) -0.7418(4) 0.3440(2) 0.0563(10) Uani 1 1 d . . .
C24 C 0.9911(2) -0.6396(4) 0.3551(2) 0.0624(12) Uani 1 1 d . . .
H24 H 1.0499 -0.6154 0.3468 0.075 Uiso 1 1 calc R . .
C25 C 0.9296(2) -0.5697(3) 0.37904(19) 0.0490(9) Uani 1 1 d . . .
H25 H 0.9481 -0.4981 0.3877 0.059 Uiso 1 1 calc R . .
C26 C 0.65841(19) -0.5523(2) 0.38118(16) 0.0318(6) Uani 1 1 d . . .
C27 C 0.6333(2) -0.5683(3) 0.30302(17) 0.0372(6) Uani 1 1 d . . .
H27 H 0.6822 -0.5657 0.2763 0.045 Uiso 1 1 calc R . .
C28 C 0.5409(2) -0.5878(3) 0.26214(18) 0.0423(7) Uani 1 1 d . . .
H28 H 0.5266 -0.5976 0.2089 0.051 Uiso 1 1 calc R . .
C29 C 0.4716(2) -0.5922(3) 0.3012(2) 0.0553(10) Uani 1 1 d . . .
C30 C 0.4906(2) -0.5773(4) 0.3777(2) 0.0567(10) Uani 1 1 d . . .
H30 H 0.4408 -0.5800 0.4035 0.068 Uiso 1 1 calc R . .
C31 C 0.5836(2) -0.5581(3) 0.41698(18) 0.0367(6) Uani 1 1 d . . .
H31 H 0.5968 -0.5485 0.4702 0.044 Uiso 1 1 calc R . .
C32 C 0.7913(2) -0.4007(3) 0.40914(17) 0.0405(7) Uani 1 1 d . . .
C33 C 0.8707(3) -0.3508(3) 0.4543(2) 0.0518(9) Uani 1 1 d . . .
H33 H 0.9109 -0.3905 0.4935 0.062 Uiso 1 1 calc R . .
C34 C 0.8944(3) -0.2467(3) 0.4453(2) 0.0568(10) Uani 1 1 d . . .
H34 H 0.9488 -0.2155 0.4776 0.068 Uiso 1 1 calc R . .
C35 C 0.8366(3) -0.1902(3) 0.38827(19) 0.0514(9) Uani 1 1 d . . .
C36 C 0.7579(3) -0.2337(3) 0.34044(19) 0.0458(8) Uani 1 1 d . . .
H36 H 0.7194 -0.1937 0.3006 0.055 Uiso 1 1 calc R . .
C37 C 0.7364(2) -0.3375(3) 0.35191(17) 0.0397(7) Uani 1 1 d . . .
H37 H 0.6815 -0.3676 0.3193 0.048 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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
La La C1 154.39(15) 3_656 . ?
La La O2 80.23(10) 3_656 3_656 ?
C1 La O2 83.68(18) . 3_656 ?
La La O1 77.53(10) 3_656 . ?
C1 La O1 86.53(17) . . ?
O2 La O1 101.95(12) 3_656 . ?
La La O3A 129.35(10) 3_656 . ?
C1 La O3A 76.25(18) . . ?
O2 La O3A 126.36(15) 3_656 . ?
O1 La O3A 125.33(13) . . ?
La La O3B 24.99(17) 3_656 . ?
C1 La O3B 129.4(2) . . ?
O2 La O3B 64.7(2) 3_656 . ?
O1 La O3B 64.67(15) . . ?
O3A La O3B 154.3(2) . . ?
La La O1 69.53(9) 3_656 3_656 ?
C1 La O1 124.06(16) . 3_656 ?
O2 La O1 72.96(9) 3_656 3_656 ?
O1 La O1 147.07(4) . 3_656 ?
O3A La O1 78.35(13) . 3_656 ?
O3B La O1 84.60(15) . 3_656 ?
La La O2 66.70(8) 3_656 . ?
C1 La O2 127.00(17) . . ?
O2 La O2 146.93(4) 3_656 . ?
O1 La O2 71.79(10) . . ?
O3A La O2 78.38(13) . . ?
O3B La O2 84.1(2) . . ?
O1 La O2 94.56(9) 3_656 . ?
C5A O3A C2A 104.2(5) . . ?
C5A O3A La 131.4(4) . . ?
C2A O3A La 124.2(4) . . ?
O3A C2A C3A 107.8(6) . . ?
O3A C2A H2A1 110.1 . . ?
C3A C2A H2A1 110.1 . . ?
O3A C2A H2A2 110.1 . . ?
C3A C2A H2A2 110.1 . . ?
H2A1 C2A H2A2 108.5 . . ?
C2A C3A C4A 104.7(7) . . ?
C2A C3A H3A1 110.8 . . ?
C4A C3A H3A1 110.8 . . ?
C2A C3A H3A2 110.8 . . ?
C4A C3A H3A2 110.8 . . ?
H3A1 C3A H3A2 108.9 . . ?
C5A C4A C3A 101.2(6) . . ?
C5A C4A H4A1 111.5 . . ?
C3A C4A H4A1 111.5 . . ?
C5A C4A H4A2 111.5 . . ?
C3A C4A H4A2 111.5 . . ?
H4A1 C4A H4A2 109.3 . . ?
O3A C5A C4A 111.1(6) . . ?
O3A C5A H5A1 109.4 . . ?
C4A C5A H5A1 109.4 . . ?
O3A C5A H5A2 109.4 . . ?
C4A C5A H5A2 109.4 . . ?
H5A1 C5A H5A2 108.0 . . ?
C2B O3B C5B 113.8(9) . . ?
C2B O3B La 128.6(7) . . ?
C5B O3B La 117.5(7) . . ?
O3B C2B C3B 102.2(11) . . ?
O3B C2B H2B1 111.3 . . ?
C3B C2B H2B1 111.3 . . ?
O3B C2B H2B2 111.3 . . ?
C3B C2B H2B2 111.3 . . ?
H2B1 C2B H2B2 109.2 . . ?
C4B C3B C2B 109.4(15) . . ?
C4B C3B H3B1 109.8 . . ?
C2B C3B H3B1 109.8 . . ?
C4B C3B H3B2 109.8 . . ?
C2B C3B H3B2 109.8 . . ?
H3B1 C3B H3B2 108.2 . . ?
C3B C4B C5B 112.2(17) . . ?
C3B C4B H4B1 109.2 . . ?
C5B C4B H4B1 109.2 . . ?
C3B C4B H4B2 109.2 . . ?
C5B C4B H4B2 109.2 . . ?
H4B1 C4B H4B2 107.9 . . ?
C4B C5B O3B 97.6(13) . . ?
C4B C5B H5B1 112.2 . . ?
O3B C5B H5B1 112.2 . . ?
C4B C5B H5B2 112.2 . . ?
O3B C5B H5B2 112.2 . . ?
H5B1 C5B H5B2 109.8 . . ?
C6 O1 C9 108.3(3) . . ?
C6 O1 La 116.9(2) . . ?
C9 O1 La 134.6(3) . . ?
C6 O1 La 143.3(2) . 3_656 ?
C9 O1 La 105.9(3) . 3_656 ?
La O1 La 32.93(4) . 3_656 ?
C10 O2 C13 106.6(5) . . ?
C10 O2 La 113.6(4) . 3_656 ?
C13 O2 La 138.8(3) . 3_656 ?
C10 O2 La 143.8(4) . . ?
C13 O2 La 109.2(3) . . ?
La O2 La 33.07(4) 3_656 . ?
H20 B C32 110.8(2) . . ?
H20 B C26 109.2(3) . . ?
C32 B C26 109.2(2) . . ?
H20 B C14 109.1(2) . . ?
C32 B C14 108.1(3) . . ?
C26 B C14 110.3(2) . . ?
O1 C6 C7 105.6(3) . . ?
O1 C6 H6A 110.6 . . ?
C7 C6 H6A 110.6 . . ?
O1 C6 H6B 110.6 . . ?
C7 C6 H6B 110.6 . . ?
H6A C6 H6B 108.8 . . ?
C8 C7 C6 103.1(3) . . ?
C8 C7 H7A 111.1 . . ?
C6 C7 H7A 111.1 . . ?
C8 C7 H7B 111.1 . . ?
C6 C7 H7B 111.1 . . ?
H7A C7 H7B 109.1 . . ?
C9 C8 C7 102.1(4) . . ?
C9 C8 H8A 111.3 . . ?
C7 C8 H8A 111.3 . . ?
C9 C8 H8B 111.3 . . ?
C7 C8 H8B 111.3 . . ?
H8A C8 H8B 109.2 . . ?
O1 C9 C8 105.8(3) . . ?
O1 C9 H9A 110.6 . . ?
C8 C9 H9A 110.6 . . ?
O1 C9 H9B 110.6 . . ?
C8 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
O2 C10 C11 105.8(5) . . ?
O2 C10 H10A 110.6 . . ?
C11 C10 H10A 110.6 . . ?
O2 C10 H10B 110.6 . . ?
C11 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
C12 C11 C10 108.3(5) . . ?
C12 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C13 C12 C11 105.7(5) . . ?
C13 C12 H12A 110.6 . . ?
C11 C12 H12A 110.6 . . ?
C13 C12 H12B 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
C12 C13 O2 113.2(5) . . ?
C12 C13 H13A 108.9 . . ?
O2 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
O2 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 H19 115.0(3) . . ?
C15 C14 B 123.6(3) . . ?
H19 C14 B 121.5(3) . . ?
C14 C15 C16 123.1(3) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C17 C16 C15 118.0(3) . . ?
C17 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C18 C17 C16 122.5(3) . . ?
C18 C17 F1 118.9(3) . . ?
C16 C17 F1 118.6(3) . . ?
C17 C18 H19 117.7(3) . . ?
C17 C18 C19 121.2 . . ?
H19 C18 C19 121.2 . . ?
C18 H19 C14 123.8(3) . . ?
C18 H19 C20 118.1 . . ?
C14 H19 C20 118.1 . . ?
C21 H20 C25 114.6(3) . . ?
C21 H20 B 121.6(3) . . ?
C25 H20 B 123.6(3) . . ?
H20 C21 C22 124.3(3) . . ?
H20 C21 H21 117.8 . . ?
C22 C21 H21 117.8 . . ?
C23 C22 C21 117.1(4) . . ?
C23 C22 H22 121.4 . . ?
C21 C22 H22 121.4 . . ?
C24 C23 F2 119.5(3) . . ?
C24 C23 C22 122.6(4) . . ?
F2 C23 C22 117.9(4) . . ?
C23 C24 C25 119.3(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H20 122.0(4) . . ?
C24 C25 H25 119.0 . . ?
H20 C25 H25 119.0 . . ?
C31 C26 C27 115.3(3) . . ?
C31 C26 B 124.8(3) . . ?
C27 C26 B 119.9(3) . . ?
C28 C27 C26 123.7(3) . . ?
C28 C27 H27 118.1 . . ?
C26 C27 H27 118.1 . . ?
C29 C28 C27 117.5(3) . . ?
C29 C28 H28 121.2 . . ?
C27 C28 H28 121.2 . . ?
C28 C29 C30 122.2(3) . . ?
C28 C29 F3 118.4(3) . . ?
C30 C29 F3 119.5(3) . . ?
C29 C30 C31 119.0(3) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C30 C31 C26 122.3(3) . . ?
C30 C31 H31 118.8 . . ?
C26 C31 H31 118.8 . . ?
C33 C32 C37 114.8(3) . . ?
C33 C32 B 120.2(3) . . ?
C37 C32 B 125.0(3) . . ?
C34 C33 C32 123.7(3) . . ?
C34 C33 H33 118.1 . . ?
C32 C33 H33 118.1 . . ?
C35 C34 C33 117.8(3) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C34 C35 C36 122.2(3) . . ?
C34 C35 F4 118.9(3) . . ?
C36 C35 F4 118.9(3) . . ?
C35 C36 C37 118.1(3) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
C36 C37 C32 123.4(3) . . ?
C36 C37 H37 118.3 . . ?
C32 C37 H37 118.3 . . ?
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
La La 1.4835(6) 3_656 ?
La C1 2.456(6) . ?
La O2 2.497(3) 3_656 ?
La O1 2.556(2) . ?
La O3A 2.578(4) . ?
La O3B 2.583(5) . ?
La O1 2.664(3) 3_656 ?
La O2 2.679(3) . ?
O3A C5A 1.444(8) . ?
O3A C2A 1.463(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2A C3A 1.473(12) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.490(11) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.458(11) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
O3B C2B 1.453(14) . ?
O3B C5B 1.598(17) . ?
C2B C3B 1.512(19) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.42(2) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C5B 1.52(2) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
O1 C6 1.444(6) . ?
O1 C9 1.463(6) . ?
O1 La 2.664(3) 3_656 ?
O2 C10 1.421(8) . ?
O2 C13 1.440(6) . ?
O2 La 2.497(3) 3_656 ?
F1 C17 1.376(3) . ?
F2 C23 1.371(4) . ?
F3 C29 1.370(3) . ?
F4 C35 1.379(4) . ?
B H20 1.635(5) . ?
B C32 1.645(5) . ?
B C26 1.646(4) . ?
B C14 1.648(4) . ?
C6 C7 1.509(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.494(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.490(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.499(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.447(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.365(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.388(4) . ?
C14 H19 1.401(5) . ?
C15 C16 1.400(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(5) . ?
C18 H19 1.386(4) . ?
C18 C19 0.9500 . ?
H19 C20 0.9500 . ?
H20 C21 1.395(5) . ?
H20 C25 1.417(4) . ?
C21 C22 1.395(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.350(6) . ?
C24 C25 1.398(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.392(4) . ?
C26 C27 1.397(4) . ?
C27 C28 1.387(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.362(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.367(5) . ?
C30 C31 1.387(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.395(4) . ?
C32 C37 1.402(4) . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(5) . ?
C36 C37 1.381(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La La O3A C5A -165.9(4) 3_656 . . . ?
C1 La O3A C5A 13.4(5) . . . . ?
O2 La O3A C5A 84.7(5) 3_656 . . . ?
O1 La O3A C5A -62.1(5) . . . . ?
O3B La O3A C5A -167.4(5) . . . . ?
O1 La O3A C5A 143.2(5) 3_656 . . . ?
O2 La O3A C5A -119.6(5) . . . . ?
La La O3A C2A 7.7(5) 3_656 . . . ?
C1 La O3A C2A -172.9(5) . . . . ?
O2 La O3A C2A -101.6(5) 3_656 . . . ?
O1 La O3A C2A 111.6(5) . . . . ?
O3B La O3A C2A 6.2(7) . . . . ?
O1 La O3A C2A -43.2(5) 3_656 . . . ?
O2 La O3A C2A 54.0(5) . . . . ?
C5A O3A C2A C3A 9.5(8) . . . . ?
La O3A C2A C3A -165.6(5) . . . . ?
O3A C2A C3A C4A -27.0(9) . . . . ?
C2A C3A C4A C5A 32.6(8) . . . . ?
C2A O3A C5A C4A 12.3(7) . . . . ?
La O3A C5A C4A -173.1(4) . . . . ?
C3A C4A C5A O3A -28.3(8) . . . . ?
La La O3B C2B -3.7(8) 3_656 . . . ?
C1 La O3B C2B 178.0(8) . . . . ?
O2 La O3B C2B 121.1(9) 3_656 . . . ?
O1 La O3B C2B -120.4(9) . . . . ?
O3A La O3B C2B -1.0(11) . . . . ?
O1 La O3B C2B 47.4(9) 3_656 . . . ?
O2 La O3B C2B -47.8(9) . . . . ?
La La O3B C5B -178.7(9) 3_656 . . . ?
C1 La O3B C5B 3.0(8) . . . . ?
O2 La O3B C5B -53.9(8) 3_656 . . . ?
O1 La O3B C5B 64.6(7) . . . . ?
O3A La O3B C5B -175.9(7) . . . . ?
O1 La O3B C5B -127.6(8) 3_656 . . . ?
O2 La O3B C5B 137.2(8) . . . . ?
C5B O3B C2B C3B 13.5(14) . . . . ?
La O3B C2B C3B -161.6(8) . . . . ?
O3B C2B C3B C4B -21.6(18) . . . . ?
C2B C3B C4B C5B 23(2) . . . . ?
C3B C4B C5B O3B -12.9(18) . . . . ?
C2B O3B C5B C4B -1.4(15) . . . . ?
La O3B C5B C4B 174.3(9) . . . . ?
La La O1 C6 -150.4(3) 3_656 . . . ?
C1 La O1 C6 9.4(3) . . . . ?
O2 La O1 C6 -73.4(3) 3_656 . . . ?
O3A La O1 C6 79.8(3) . . . . ?
O3B La O1 C6 -127.7(3) . . . . ?
O1 La O1 C6 -150.4(3) 3_656 . . . ?
O2 La O1 C6 140.3(3) . . . . ?
La La O1 C9 35.2(5) 3_656 . . . ?
C1 La O1 C9 -165.0(5) . . . . ?
O2 La O1 C9 112.2(5) 3_656 . . . ?
O3A La O1 C9 -94.6(5) . . . . ?
O3B La O1 C9 57.9(6) . . . . ?
O1 La O1 C9 35.2(5) 3_656 . . . ?
O2 La O1 C9 -34.1(5) . . . . ?
C1 La O1 La 159.83(16) . . . 3_656 ?
O2 La O1 La 77.03(9) 3_656 . . 3_656 ?
O3A La O1 La -129.73(13) . . . 3_656 ?
O3B La O1 La 22.7(2) . . . 3_656 ?
O1 La O1 La 0.0 3_656 . . 3_656 ?
O2 La O1 La -69.28(9) . . . 3_656 ?
La La O2 C10 31.2(7) 3_656 . . . ?
C1 La O2 C10 -174.0(7) . . . . ?
O2 La O2 C10 31.2(7) 3_656 . . . ?
O1 La O2 C10 115.1(8) . . . . ?
O3A La O2 C10 -111.3(7) . . . . ?
O3B La O2 C10 49.9(7) . . . . ?
O1 La O2 C10 -34.2(7) 3_656 . . . ?
La La O2 C13 -157.6(5) 3_656 . . . ?
C1 La O2 C13 -2.8(5) . . . . ?
O2 La O2 C13 -157.6(5) 3_656 . . . ?
O1 La O2 C13 -73.7(5) . . . . ?
O3A La O2 C13 59.9(5) . . . . ?
O3B La O2 C13 -138.9(5) . . . . ?
O1 La O2 C13 137.0(5) 3_656 . . . ?
C1 La O2 La 154.81(19) . . . 3_656 ?
O2 La O2 La 0.0 3_656 . . 3_656 ?
O1 La O2 La 83.93(12) . . . 3_656 ?
O3A La O2 La -142.50(11) . . . 3_656 ?
O3B La O2 La 18.68(12) . . . 3_656 ?
O1 La O2 La -65.40(10) 3_656 . . 3_656 ?
C9 O1 C6 C7 9.3(5) . . . . ?
La O1 C6 C7 -166.5(2) . . . . ?
La O1 C6 C7 166.8(3) 3_656 . . . ?
O1 C6 C7 C8 -30.1(4) . . . . ?
C6 C7 C8 C9 38.6(4) . . . . ?
C6 O1 C9 C8 15.3(6) . . . . ?
La O1 C9 C8 -169.9(3) . . . . ?
La O1 C9 C8 -150.9(4) 3_656 . . . ?
C7 C8 C9 O1 -33.6(5) . . . . ?
C13 O2 C10 C11 0.8(9) . . . . ?
La O2 C10 C11 -169.8(5) 3_656 . . . ?
La O2 C10 C11 172.2(5) . . . . ?
O2 C10 C11 C12 -4.2(9) . . . . ?
C10 C11 C12 C13 5.9(9) . . . . ?
C11 C12 C13 O2 -5.6(9) . . . . ?
C10 O2 C13 C12 3.1(9) . . . . ?
La O2 C13 C12 170.1(4) 3_656 . . . ?
La O2 C13 C12 -171.5(6) . . . . ?
H20 B C14 C15 -14.9(4) . . . . ?
C32 B C14 C15 -135.5(3) . . . . ?
C26 B C14 C15 105.2(3) . . . . ?
H20 B C14 H19 164.7(3) . . . . ?
C32 B C14 H19 44.2(3) . . . . ?
C26 B C14 H19 -75.2(3) . . . . ?
H19 C14 C15 C16 1.2(5) . . . . ?
B C14 C15 C16 -179.1(3) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 C18 -1.1(5) . . . . ?
C15 C16 C17 F1 179.1(3) . . . . ?
C16 C17 C18 H19 0.9(5) . . . . ?
F1 C17 C18 H19 -179.4(3) . . . . ?
C17 C18 H19 C14 0.5(4) . . . . ?
C15 C14 H19 C18 -1.5(4) . . . . ?
B C14 H19 C18 178.9(3) . . . . ?
C32 B H20 C21 -162.1(3) . . . . ?
C26 B H20 C21 -41.8(4) . . . . ?
C14 B H20 C21 78.9(3) . . . . ?
C32 B H20 C25 22.8(4) . . . . ?
C26 B H20 C25 143.1(3) . . . . ?
C14 B H20 C25 -96.2(3) . . . . ?
C25 H20 C21 C22 -0.1(5) . . . . ?
B H20 C21 C22 -175.6(3) . . . . ?
H20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C21 C22 C23 F2 179.6(3) . . . . ?
F2 C23 C24 C25 -179.1(3) . . . . ?
C22 C23 C24 C25 1.3(6) . . . . ?
C23 C24 C25 H20 -1.1(5) . . . . ?
C21 H20 C25 C24 0.5(4) . . . . ?
B H20 C25 C24 176.0(3) . . . . ?
H20 B C26 C31 138.4(3) . . . . ?
C32 B C26 C31 -100.3(3) . . . . ?
C14 B C26 C31 18.4(4) . . . . ?
H20 B C26 C27 -43.7(3) . . . . ?
C32 B C26 C27 77.6(3) . . . . ?
C14 B C26 C27 -163.7(3) . . . . ?
C31 C26 C27 C28 0.6(5) . . . . ?
B C26 C27 C28 -177.5(3) . . . . ?
C26 C27 C28 C29 -0.6(5) . . . . ?
C27 C28 C29 C30 0.6(6) . . . . ?
C27 C28 C29 F3 -178.5(4) . . . . ?
C28 C29 C30 C31 -0.7(7) . . . . ?
F3 C29 C30 C31 178.4(4) . . . . ?
C29 C30 C31 C26 0.7(6) . . . . ?
C27 C26 C31 C30 -0.6(5) . . . . ?
B C26 C31 C30 177.4(3) . . . . ?
H20 B C32 C33 -76.3(4) . . . . ?
C26 B C32 C33 163.3(3) . . . . ?
C14 B C32 C33 43.2(4) . . . . ?
H20 B C32 C37 102.1(4) . . . . ?
C26 B C32 C37 -18.2(4) . . . . ?
C14 B C32 C37 -138.3(3) . . . . ?
C37 C32 C33 C34 0.9(6) . . . . ?
B C32 C33 C34 179.5(4) . . . . ?
C32 C33 C34 C35 -0.6(6) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C33 C34 C35 F4 178.7(3) . . . . ?
C34 C35 C36 C37 1.2(6) . . . . ?
F4 C35 C36 C37 -178.0(3) . . . . ?
C35 C36 C37 C32 -0.8(5) . . . . ?
C33 C32 C37 C36 -0.2(5) . . . . ?
B C32 C37 C36 -178.7(3) . . . . ?
