#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:03:08 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178592 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/03/4070320.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_4070320
loop_
_publ_author_name
'Dietrich, H. Martin'
'Törnroos, Karl W.'
'Herdtweck, Eberhardt'
'Anwander, Reiner'
_publ_section_title
;
 Tetramethylaluminate and Tetramethylgallate Coordination in Rare-Earth
 Metal Half-Sandwich and Metallocene Complexes
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6739
_journal_paper_doi               10.1021/om9007168
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C48 H84 Al2 La2, 4(C7 H8)'
_chemical_formula_sum            'C76 H116 Al2 La2'
_chemical_formula_weight         1361.47
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                107.1632(4)
_cell_angle_beta                 100.7283(4)
_cell_angle_gamma                111.1447(4)
_cell_formula_units_Z            1
_cell_length_a                   11.2689(1)
_cell_length_b                   12.8630(1)
_cell_length_c                   15.3727(2)
_cell_measurement_reflns_used    6844
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      1.47
_cell_volume                     1875.63(3)
_computing_cell_refinement       'DENZO (Nonius, 2001b)'
_computing_data_collection       'Kappa-CCD Control Software (Nonius, 2001a)'
_computing_data_reduction        'DENZO (Nonius, 2001b)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 100.0
_diffrn_measured_fraction_theta_max 100.0
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Nonius κ-CCD diffractometer'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37027
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(applied during the scaling procedure; Nonius, 2001b)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.061
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(Fo²)+(0.0347P)²+1.5823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                6361
_reflns_number_total             6868
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om9007168_si_002.cif
_cod_data_source_block           Compound3bprime
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4070320
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
La La Uani 0.27348(1) 0.79560(1) 0.16075(1) 1.000 0.0288(1) . .
Al Al Uani 0.21904(8) 0.39020(7) -0.02386(6) 1.000 0.0355(3) . .
C1 C Uani 0.2509(3) 0.5614(2) 0.0547(2) 1.000 0.0370(9) . .
C2 C Uani 0.0154(3) 0.3087(3) -0.0901(2) 1.000 0.0376(9) . .
C3 C Uani 0.3140(5) 0.3906(4) -0.1200(3) 1.000 0.0657(14) . .
C4 C Uani 0.2648(4) 0.3162(3) 0.0653(3) 1.000 0.0558(12) . .
C11 C Uani 0.2160(3) 0.7877(3) 0.3302(2) 1.000 0.0525(11) . .
C12 C Uani 0.3091(3) 0.9072(3) 0.3556(2) 1.000 0.0465(10) . .
C13 C Uani 0.4336(3) 0.9084(3) 0.35319(19) 1.000 0.0420(9) . .
C14 C Uani 0.4175(3) 0.7876(3) 0.3250(2) 1.000 0.0462(10) . .
C15 C Uani 0.2808(4) 0.7126(3) 0.3107(2) 1.000 0.0523(10) . .
C21 C Uani 0.0741(4) 0.7486(5) 0.3351(3) 1.000 0.093(2) . .
C22 C Uani 0.2846(5) 1.0186(4) 0.3899(3) 1.000 0.0778(18) . .
C23 C Uani 0.5651(4) 1.0206(3) 0.3875(3) 1.000 0.0698(11) . .
C24 C Uani 0.5261(5) 0.7469(4) 0.3175(3) 1.000 0.0816(16) . .
C25 C Uani 0.2192(6) 0.5777(3) 0.2875(3) 1.000 0.0954(19) . .
C31 C Uani 0.2589(3) 0.8285(2) -0.01225(19) 1.000 0.0389(8) . .
C32 C Uani 0.2425(3) 0.9251(2) 0.04861(19) 1.000 0.0356(8) . .
C33 C Uani 0.3647(3) 1.0042(2) 0.1239(2) 1.000 0.0404(9) . .
C34 C Uani 0.4582(3) 0.9577(3) 0.1101(2) 1.000 0.0489(10) . .
C35 C Uani 0.3931(3) 0.8483(3) 0.0260(2) 1.000 0.0474(11) . .
C41 C Uani 0.1551(4) 0.7298(3) -0.1059(2) 1.000 0.0675(13) . .
C42 C Uani 0.1188(4) 0.9464(3) 0.0302(3) 1.000 0.0608(14) . .
C43 C Uani 0.3903(5) 1.1231(3) 0.1995(2) 1.000 0.0711(13) . .
C44 C Uani 0.6065(3) 1.0184(5) 0.1650(3) 1.000 0.0925(18) . .
C45 C Uani 0.4616(5) 0.7762(4) -0.0193(4) 1.000 0.094(2) . .
C51 C Uani 0.0792(5) 0.1895(4) 0.3364(5) 1.000 0.093(2) . .
C52 C Uani 0.0067(6) 0.0952(6) 0.2563(4) 1.000 0.111(2) . .
C53 C Uani -0.0819(7) -0.0153(7) 0.2436(8) 1.000 0.184(5) . .
C54 C Uani -0.0951(11) -0.0160(13) 0.3289(13) 1.000 0.214(9) . .
C55 C Uani -0.0230(17) 0.0747(16) 0.4203(9) 1.000 0.236(10) . .
C56 C Uani 0.0653(11) 0.1806(10) 0.4214(6) 1.000 0.164(6) . .
C57 C Uani 0.1710(8) 0.2995(7) 0.3429(10) 1.000 0.251(7) . .
C61 C Uani 0.7629(7) 0.3808(5) 0.3971(5) 1.000 0.122(2) . .
C62 C Uani 0.7462(7) 0.4414(5) 0.3386(4) 1.000 0.104(2) . .
C63 C Uani 0.6380(8) 0.4707(6) 0.3297(5) 1.000 0.117(3) . .
C64 C Uani 0.5521(7) 0.4448(6) 0.3737(5) 1.000 0.118(3) . .
C65 C Uani 0.5676(9) 0.3846(5) 0.4342(4) 1.000 0.125(3) . .
C66 C Uani 0.6701(9) 0.3541(5) 0.4449(4) 1.000 0.110(2) . .
C67 C Uani 0.8649(8) 0.3434(7) 0.4098(6) 1.000 0.212(4) . .
H11 H Uiso 0.196(3) 0.553(3) 0.095(2) 1.000 0.050(9) . .
H12 H Uiso 0.339(4) 0.609(3) 0.092(2) 1.000 0.054(9) . .
H13 H Uiso 0.223(3) 0.593(3) 0.010(2) 1.000 0.049(9) . .
H21 H Uiso -0.022(3) 0.310(3) -0.041(2) 1.000 0.052(9) . .
H22 H Uiso -0.013(3) 0.227(3) -0.132(2) 1.000 0.053(9) . .
H23 H Uiso -0.009(3) 0.355(3) -0.120(2) 1.000 0.052(9) . .
H31 H Uiso 0.279(7) 0.419(6) -0.159(5) 1.000 0.16(3) . .
H32 H Uiso 0.406(6) 0.439(4) -0.099(3) 1.000 0.103(16) . .
H33 H Uiso 0.300(5) 0.311(5) -0.152(4) 1.000 0.124(19) . .
H41 H Uiso 0.211(5) 0.311(4) 0.106(3) 1.000 0.092(15) . .
H42 H Uiso 0.247(4) 0.232(4) 0.032(3) 1.000 0.081(12) . .
H43 H Uiso 0.361(5) 0.358(4) 0.106(3) 1.000 0.096(14) . .
H211 H Uiso 0.01860 0.66290 0.29220 1.000 0.1400 calc R
H212 H Uiso 0.03540 0.79810 0.31480 1.000 0.1400 calc R
H213 H Uiso 0.07670 0.75950 0.40140 1.000 0.1400 calc R
H221 H Uiso 0.20510 1.00790 0.34250 1.000 0.1170 calc R
H222 H Uiso 0.36330 1.09020 0.39720 1.000 0.1170 calc R
H223 H Uiso 0.26950 1.02960 0.45200 1.000 0.1170 calc R
H231 H Uiso 0.63240 0.99810 0.36640 1.000 0.1050 calc R
H232 H Uiso 0.59640 1.05960 0.45800 1.000 0.1050 calc R
H233 H Uiso 0.55190 1.07720 0.36030 1.000 0.1050 calc R
H241 H Uiso 0.48500 0.66070 0.27500 1.000 0.1220 calc R
H242 H Uiso 0.57700 0.75900 0.38170 1.000 0.1220 calc R
H243 H Uiso 0.58700 0.79450 0.29100 1.000 0.1220 calc R
H251 H Uiso 0.27490 0.54300 0.26010 1.000 0.1430 calc R
H252 H Uiso 0.12820 0.53830 0.24080 1.000 0.1430 calc R
H253 H Uiso 0.21470 0.56440 0.34660 1.000 0.1430 calc R
H411 H Uiso 0.06480 0.71030 -0.10090 1.000 0.1010 calc R
H412 H Uiso 0.17040 0.65720 -0.11930 1.000 0.1010 calc R
H413 H Uiso 0.16260 0.75770 -0.15830 1.000 0.1010 calc R
H421 H Uiso 0.04090 0.87030 -0.01470 1.000 0.0910 calc R
H422 H Uiso 0.13280 1.00740 0.00220 1.000 0.0910 calc R
H423 H Uiso 0.10220 0.97540 0.09110 1.000 0.0910 calc R
H431 H Uiso 0.48070 1.15950 0.24650 1.000 0.1070 calc R
H432 H Uiso 0.32320 1.10850 0.23250 1.000 0.1070 calc R
H433 H Uiso 0.38370 1.17830 0.16870 1.000 0.1070 calc R
H441 H Uiso 0.62960 0.96490 0.19140 1.000 0.1390 calc R
H442 H Uiso 0.62920 1.09480 0.21780 1.000 0.1390 calc R
H443 H Uiso 0.65740 1.03510 0.12150 1.000 0.1390 calc R
H451 H Uiso 0.51030 0.75780 0.02930 1.000 0.1400 calc R
H452 H Uiso 0.52520 0.82370 -0.04430 1.000 0.1400 calc R
H453 H Uiso 0.39380 0.70040 -0.07220 1.000 0.1400 calc R
H521 H Uiso 0.01800 0.10590 0.19930 1.000 0.1330 calc R
H531 H Uiso -0.12850 -0.08300 0.18360 1.000 0.2210 calc R
H541 H Uiso -0.16300 -0.08840 0.32590 1.000 0.2540 calc R
H551 H Uiso -0.03420 0.06390 0.47720 1.000 0.2790 calc R
H561 H Uiso 0.11750 0.24850 0.48080 1.000 0.1960 calc R
H571 H Uiso 0.23480 0.34590 0.40870 1.000 0.3760 calc R
H572 H Uiso 0.12330 0.34530 0.32690 1.000 0.3760 calc R
H573 H Uiso 0.21990 0.28550 0.29770 1.000 0.3760 calc R
H621 H Uiso 0.80750 0.46280 0.30490 1.000 0.1250 calc R
H631 H Uiso 0.62720 0.51190 0.28890 1.000 0.1400 calc R
H641 H Uiso 0.47960 0.46600 0.36540 1.000 0.1410 calc R
H651 H Uiso 0.50560 0.36520 0.46790 1.000 0.1490 calc R
H661 H Uiso 0.67930 0.31330 0.48630 1.000 0.1320 calc R
H671 H Uiso 0.93970 0.39200 0.39320 1.000 0.3170 calc R
H672 H Uiso 0.82930 0.25750 0.36780 1.000 0.3170 calc R
H673 H Uiso 0.89700 0.35450 0.47720 1.000 0.3170 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
C C 0.0033 0.0016 '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
C1 La C11 106.52(9) . . yes
C1 La C12 129.90(9) . . yes
C1 La C13 116.49(10) . . yes
C1 La C14 87.54(9) . . yes
C1 La C15 82.15(9) . . yes
C1 La C31 85.51(8) . . yes
C1 La C32 114.17(8) . . yes
C1 La C33 128.88(9) . . yes
C1 La C34 105.93(9) . . yes
C1 La C35 80.52(9) . . yes
C1 La C2 87.70(10) . 2_565 yes
C11 La C12 28.78(11) . . yes
C11 La C13 47.87(10) . . yes
C11 La C14 48.15(10) . . yes
C11 La C15 28.91(12) . . yes
C11 La C31 160.05(10) . . yes
C11 La C32 133.71(10) . . yes
C11 La C33 124.17(10) . . yes
C11 La C34 137.27(9) . . yes
C11 La C35 165.60(10) . . yes
C2 La C11 79.84(9) 2_565 . yes
C12 La C13 29.24(11) . . yes
C12 La C14 48.37(10) . . yes
C12 La C15 47.86(11) . . yes
C12 La C31 144.48(10) . . yes
C12 La C32 115.86(10) . . yes
C12 La C33 97.54(10) . . yes
C12 La C34 108.80(10) . . yes
C12 La C35 138.22(10) . . yes
C2 La C12 97.62(10) 2_565 . yes
C13 La C14 29.49(11) . . yes
C13 La C15 48.25(11) . . yes
C13 La C31 140.43(10) . . yes
C13 La C32 122.55(10) . . yes
C13 La C33 95.13(10) . . yes
C13 La C34 92.53(10) . . yes
C13 La C35 117.81(10) . . yes
C2 La C13 125.80(9) 2_565 . yes
C14 La C15 29.47(12) . . yes
C14 La C31 150.60(10) . . yes
C14 La C32 149.48(10) . . yes
C14 La C33 120.27(10) . . yes
C14 La C34 107.02(10) . . yes
C14 La C35 121.28(10) . . yes
C2 La C14 123.33(10) 2_565 . yes
C15 La C31 167.66(9) . . yes
C15 La C32 162.40(10) . . yes
C15 La C33 142.69(9) . . yes
C15 La C34 136.38(11) . . yes
C15 La C35 146.64(12) . . yes
C2 La C15 94.04(11) 2_565 . yes
C31 La C32 29.32(9) . . yes
C31 La C33 48.52(8) . . yes
C31 La C34 48.44(9) . . yes
C31 La C35 29.33(10) . . yes
C2 La C31 84.93(9) 2_565 . yes
C32 La C33 29.25(9) . . yes
C32 La C34 48.16(10) . . yes
C32 La C35 48.31(10) . . yes
C2 La C32 80.67(10) 2_565 . yes
C33 La C34 29.33(11) . . yes
C33 La C35 48.64(10) . . yes
C2 La C33 105.89(10) 2_565 . yes
C34 La C35 29.57(9) . . yes
C2 La C34 128.46(10) 2_565 . yes
C2 La C35 113.43(9) 2_565 . yes
C1 Al C2 100.89(15) . . yes
C1 Al C3 110.71(17) . . yes
C1 Al C4 108.87(15) . . yes
C2 Al C3 110.75(17) . . yes
C2 Al C4 109.58(17) . . yes
C3 Al C4 115.1(2) . . yes
La C1 Al 175.54(17) . . yes
La C2 Al 173.16(14) 2_565 . yes
La C11 C12 74.48(18) . . yes
La C11 C15 75.22(18) . . yes
La C11 C21 122.2(2) . . yes
C12 C11 C15 108.5(3) . . no
C12 C11 C21 125.2(4) . . no
C15 C11 C21 125.9(4) . . no
La C12 C11 76.74(17) . . yes
La C12 C13 74.75(16) . . yes
La C12 C22 119.5(2) . . yes
C11 C12 C13 108.4(3) . . no
C11 C12 C22 126.0(4) . . no
C13 C12 C22 125.4(4) . . no
La C13 C12 76.02(17) . . yes
La C13 C14 75.71(16) . . yes
La C13 C23 120.7(2) . . yes
C12 C13 C14 108.2(3) . . no
C12 C13 C23 125.5(3) . . no
C14 C13 C23 125.9(3) . . no
La C14 C13 74.80(18) . . yes
La C14 C15 76.22(18) . . yes
La C14 C24 117.7(2) . . yes
C13 C14 C15 107.1(3) . . no
C13 C14 C24 126.5(4) . . no
C15 C14 C24 126.3(4) . . no
La C15 C11 75.88(19) . . yes
La C15 C14 74.31(19) . . yes
La C15 C25 120.0(2) . . yes
C11 C15 C14 107.9(3) . . no
C11 C15 C25 125.8(4) . . no
C14 C15 C25 126.1(4) . . no
La C31 C32 74.83(15) . . yes
La C31 C35 74.96(17) . . yes
La C31 C41 120.6(2) . . yes
C32 C31 C35 107.6(3) . . no
C32 C31 C41 125.4(3) . . no
C35 C31 C41 126.8(3) . . no
La C32 C31 75.84(16) . . yes
La C32 C33 74.97(16) . . yes
La C32 C42 120.3(2) . . yes
C31 C32 C33 108.8(3) . . no
C31 C32 C42 125.5(3) . . no
C33 C32 C42 125.5(3) . . no
La C33 C32 75.78(16) . . yes
La C33 C34 75.45(19) . . yes
La C33 C43 119.1(2) . . yes
C32 C33 C34 107.8(3) . . no
C32 C33 C43 124.5(3) . . no
C34 C33 C43 127.5(3) . . no
La C34 C33 75.22(19) . . yes
La C34 C35 75.6(2) . . yes
La C34 C44 121.5(3) . . yes
C33 C34 C35 108.3(3) . . no
C33 C34 C44 127.2(3) . . no
C35 C34 C44 124.0(3) . . no
La C35 C31 75.72(18) . . yes
La C35 C34 74.80(19) . . yes
La C35 C45 120.9(3) . . yes
C31 C35 C34 107.6(3) . . no
C31 C35 C45 126.9(3) . . no
C34 C35 C45 125.1(4) . . no
La C1 H11 72(2) . . no
La C1 H12 73(3) . . no
La C1 H13 71.4(19) . . no
Al C1 H11 106(2) . . no
Al C1 H12 111(3) . . no
Al C1 H13 107.0(19) . . no
H11 C1 H12 110(3) . . no
H11 C1 H13 112(3) . . no
H12 C1 H13 111(3) . . no
Al C2 H21 106(2) . . no
Al C2 H22 110(2) . . no
Al C2 H23 110(2) . . no
H21 C2 H22 110(3) . . no
H21 C2 H23 107(3) . . no
La C2 H21 68(2) 2_565 . no
H22 C2 H23 114(3) . . no
La C2 H22 75(2) 2_565 . no
La C2 H23 72(2) 2_565 . no
Al C3 H31 106(5) . . no
Al C3 H32 119(3) . . no
Al C3 H33 108(4) . . no
H31 C3 H32 105(6) . . no
H31 C3 H33 113(6) . . no
H32 C3 H33 107(5) . . no
Al C4 H41 112(3) . . no
Al C4 H42 113(3) . . no
Al C4 H43 114(3) . . no
H41 C4 H42 103(4) . . no
H41 C4 H43 109(4) . . no
H42 C4 H43 105(4) . . no
C11 C21 H211 109.42 . . no
C11 C21 H212 109.43 . . no
C11 C21 H213 109.51 . . no
H211 C21 H212 109.50 . . no
H211 C21 H213 109.49 . . no
H212 C21 H213 109.49 . . no
C12 C22 H221 109.45 . . no
C12 C22 H222 109.47 . . no
C12 C22 H223 109.48 . . no
H221 C22 H222 109.44 . . no
H221 C22 H223 109.48 . . no
H222 C22 H223 109.51 . . no
C13 C23 H231 109.51 . . no
C13 C23 H232 109.51 . . no
C13 C23 H233 109.46 . . no
H231 C23 H232 109.54 . . no
H231 C23 H233 109.38 . . no
H232 C23 H233 109.43 . . no
C14 C24 H241 109.46 . . no
C14 C24 H242 109.46 . . no
C14 C24 H243 109.45 . . no
H241 C24 H242 109.44 . . no
H241 C24 H243 109.52 . . no
H242 C24 H243 109.49 . . no
C15 C25 H251 109.47 . . no
C15 C25 H252 109.56 . . no
C15 C25 H253 109.48 . . no
H251 C25 H252 109.44 . . no
H251 C25 H253 109.43 . . no
H252 C25 H253 109.46 . . no
C31 C41 H411 109.46 . . no
C31 C41 H412 109.48 . . no
C31 C41 H413 109.51 . . no
H411 C41 H412 109.45 . . no
H411 C41 H413 109.48 . . no
H412 C41 H413 109.45 . . no
C32 C42 H421 109.53 . . no
C32 C42 H422 109.48 . . no
C32 C42 H423 109.48 . . no
H421 C42 H422 109.44 . . no
H421 C42 H423 109.44 . . no
H422 C42 H423 109.46 . . no
C33 C43 H431 109.45 . . no
C33 C43 H432 109.44 . . no
C33 C43 H433 109.49 . . no
H431 C43 H432 109.42 . . no
H431 C43 H433 109.48 . . no
H432 C43 H433 109.54 . . no
C34 C44 H441 109.53 . . no
C34 C44 H442 109.46 . . no
C34 C44 H443 109.40 . . no
H441 C44 H442 109.49 . . no
H441 C44 H443 109.46 . . no
H442 C44 H443 109.48 . . no
C35 C45 H451 109.43 . . no
C35 C45 H452 109.46 . . no
C35 C45 H453 109.43 . . no
H451 C45 H452 109.47 . . no
H451 C45 H453 109.52 . . no
H452 C45 H453 109.51 . . no
C52 C51 C56 118.6(7) . . no
C52 C51 C57 124.4(8) . . no
C56 C51 C57 117.0(9) . . no
C51 C52 C53 128.4(7) . . no
C52 C53 C54 109.8(11) . . no
C53 C54 C55 128.7(16) . . no
C54 C55 C56 114.1(13) . . no
C51 C56 C55 120.1(9) . . no
C51 C52 H521 115.79 . . no
C53 C52 H521 115.83 . . no
C52 C53 H531 125.13 . . no
C54 C53 H531 125.02 . . no
C53 C54 H541 115.66 . . no
C55 C54 H541 115.62 . . no
C54 C55 H551 122.97 . . no
C56 C55 H551 122.90 . . no
C51 C56 H561 119.93 . . no
C55 C56 H561 120.01 . . no
C51 C57 H571 109.51 . . no
C51 C57 H572 109.43 . . no
C51 C57 H573 109.48 . . no
H571 C57 H572 109.40 . . no
H571 C57 H573 109.53 . . no
H572 C57 H573 109.47 . . no
C62 C61 C66 117.0(7) . . no
C62 C61 C67 124.5(8) . . no
C66 C61 C67 118.5(7) . . no
C61 C62 C63 119.1(7) . . no
C62 C63 C64 123.4(7) . . no
C63 C64 C65 118.6(8) . . no
C64 C65 C66 120.2(8) . . no
C61 C66 C65 121.7(6) . . no
C61 C62 H621 120.44 . . no
C63 C62 H621 120.46 . . no
C62 C63 H631 118.32 . . no
C64 C63 H631 118.24 . . no
C63 C64 H641 120.77 . . no
C65 C64 H641 120.62 . . no
C64 C65 H651 119.97 . . no
C66 C65 H651 119.86 . . no
C61 C66 H661 119.14 . . no
C65 C66 H661 119.16 . . no
C61 C67 H671 109.45 . . no
C61 C67 H672 109.47 . . no
C61 C67 H673 109.44 . . no
H671 C67 H672 109.42 . . no
H671 C67 H673 109.52 . . no
H672 C67 H673 109.52 . . no
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 C1 2.862(3) . yes
La C11 2.820(3) . yes
La C12 2.792(3) . yes
La C13 2.776(3) . yes
La C14 2.787(3) . yes
La C15 2.812(3) . yes
La C31 2.798(3) . yes
La C32 2.785(3) . yes
La C33 2.775(3) . yes
La C34 2.778(4) . yes
La C35 2.789(3) . yes
La C2 2.872(4) 2_565 yes
Al C1 2.034(3) . yes
Al C2 2.041(4) . yes
Al C3 1.980(5) . yes
Al C4 1.978(4) . yes
C11 C12 1.395(5) . no
C11 C15 1.406(6) . no
C11 C21 1.517(6) . no
C12 C13 1.405(5) . no
C12 C22 1.517(6) . no
C13 C14 1.416(5) . no
C13 C23 1.508(6) . no
C14 C15 1.424(6) . no
C14 C24 1.505(7) . no
C15 C25 1.515(6) . no
C31 C32 1.413(4) . no
C31 C35 1.414(5) . no
C31 C41 1.509(4) . no
C32 C33 1.404(4) . no
C32 C42 1.508(6) . no
C33 C34 1.406(5) . no
C33 C43 1.510(5) . no
C34 C35 1.421(4) . no
C34 C44 1.503(6) . no
C35 C45 1.509(7) . no
C1 H11 0.96(3) . no
C1 H12 0.91(4) . no
C1 H13 0.96(3) . no
C2 H21 0.93(3) . no
C2 H22 0.95(3) . no
C2 H23 0.94(4) . no
C3 H31 0.89(8) . no
C3 H32 0.93(7) . no
C3 H33 0.93(6) . no
C4 H41 0.95(5) . no
C4 H42 0.98(5) . no
C4 H43 0.99(6) . no
C21 H211 0.9804 . no
C21 H212 0.9798 . no
C21 H213 0.9802 . no
C22 H221 0.9805 . no
C22 H222 0.9798 . no
C22 H223 0.9790 . no
C23 H231 0.9791 . no
C23 H232 0.9797 . no
C23 H233 0.9806 . no
C24 H241 0.9798 . no
C24 H242 0.9805 . no
C24 H243 0.9798 . no
C25 H251 0.9799 . no
C25 H252 0.9798 . no
C25 H253 0.9797 . no
C41 H411 0.9801 . no
C41 H412 0.9798 . no
C41 H413 0.9792 . no
C42 H421 0.9803 . no
C42 H422 0.9804 . no
C42 H423 0.9798 . no
C43 H431 0.9804 . no
C43 H432 0.9803 . no
C43 H433 0.9784 . no
C44 H441 0.9802 . no
C44 H442 0.9801 . no
C44 H443 0.9803 . no
C45 H451 0.9802 . no
C45 H452 0.9797 . no
C45 H453 0.9793 . no
C51 C52 1.298(9) . no
C51 C56 1.377(12) . no
C51 C57 1.380(12) . no
C52 C53 1.340(12) . no
C53 C54 1.35(2) . no
C54 C55 1.39(2) . no
C55 C56 1.36(2) . no
C52 H521 0.9503 . no
C53 H531 0.9490 . no
C54 H541 0.9499 . no
C55 H551 0.9490 . no
C56 H561 0.9494 . no
C57 H571 0.9796 . no
C57 H572 0.9804 . no
C57 H573 0.9794 . no
C61 C62 1.381(9) . no
C61 C66 1.388(12) . no
C61 C67 1.401(13) . no
C62 C63 1.396(12) . no
C63 C64 1.284(12) . no
C64 C65 1.399(10) . no
C65 C66 1.345(14) . no
C62 H621 0.9495 . no
C63 H631 0.9504 . no
C64 H641 0.9490 . no
C65 H651 0.9508 . no
C66 H661 0.9503 . no
C67 H671 0.9801 . no
C67 H672 0.9805 . no
C67 H673 0.9801 . no
