# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2005


data_global

_journal_coden_Cambridge         1145

loop_
_publ_author_name
'A. Jones'
'H. Aspinall'
'Jamie Bickley'
'P. Chalker'
'Gary W. Critchlow'
'Yim Fun Loo.'
'Troy D. Manning'
'Lesley M. Smith'

_publ_contact_author_name        'Prof Anthony Jones'
_publ_contact_author_address     
;
Department of Chemistry
University of Liverpool
Crown Street
Liverpool
L69 7ZD
UNITED KINGDOM
;

_publ_contact_author_email       TJCONSULTANCY@BTCONNECT.COM

_publ_requested_journal          'Journal of Materials Chemistry'

_publ_section_title              
;
Deposition of LaAlO3 films by liquid injection MOCVD
using a New [La-Al] Single Source Alkoxide Precursor
;

data_tdm75m
_database_code_depnum_ccdc_archive 'CCDC 272251'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H98 Al2 La2 O14'
_chemical_formula_weight         1158.98

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'
Al Al 0.0645 0.0514 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8000(10)
_cell_length_b                   12.5617(13)
_cell_length_c                   13.7551(14)
_cell_angle_alpha                78.436(2)
_cell_angle_beta                 70.332(2)
_cell_angle_gamma                68.465(2)
_cell_volume                     1477.5(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             602
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8774
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         28.12
_reflns_number_total             6233
_reflns_number_gt                5679
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+11.6967P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6233
_refine_ls_number_parameters     285
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.1757
_refine_ls_wR_factor_gt          0.1734
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_restrained_S_all      1.294
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Al1 Al 0.4628(3) 0.1626(2) 0.71438(18) 0.0214(5) Uani 1 1 d . A .
C1 C 0.8082(13) 0.4131(11) 0.5112(11) 0.021(4) Uiso 0.60(3) 1 d PD A 1
H1 H 0.8788 0.4413 0.4487 0.026 Uiso 0.60(3) 1 calc PR A 1
C2 C 0.858(2) 0.2822(12) 0.5308(17) 0.036(4) Uiso 0.60(3) 1 d PD A 1
H2A H 0.7691 0.2588 0.5737 0.053 Uiso 0.60(3) 1 calc PR A 1
H2B H 0.9369 0.2557 0.5668 0.053 Uiso 0.60(3) 1 calc PR A 1
H2C H 0.8989 0.2481 0.4645 0.053 Uiso 0.60(3) 1 calc PR A 1
C3 C 0.812(2) 0.4411(16) 0.6134(12) 0.038(5) Uiso 0.60(3) 1 d PD A 1
H3A H 0.7732 0.5246 0.6165 0.056 Uiso 0.60(3) 1 calc PR A 1
H3B H 0.9175 0.4109 0.6175 0.056 Uiso 0.60(3) 1 calc PR A 1
H3C H 0.7474 0.4057 0.6716 0.056 Uiso 0.60(3) 1 calc PR A 1
C1' C 0.779(3) 0.3925(19) 0.551(3) 0.064(10) Uiso 0.40(3) 1 d PD A 2
H1' H 0.7338 0.3628 0.6233 0.076 Uiso 0.40(3) 1 calc PR A 2
C2' C 0.877(3) 0.286(2) 0.490(2) 0.031(6) Uiso 0.40(3) 1 d PD A 2
H2'1 H 0.8289 0.2257 0.5158 0.046 Uiso 0.40(3) 1 calc PR A 2
H2'2 H 0.9798 0.2572 0.4991 0.046 Uiso 0.40(3) 1 calc PR A 2
H2'3 H 0.8847 0.3069 0.4162 0.046 Uiso 0.40(3) 1 calc PR A 2
C3' C 0.853(3) 0.477(2) 0.561(3) 0.051(8) Uiso 0.40(3) 1 d PD A 2
H3'1 H 0.8986 0.5086 0.4919 0.076 Uiso 0.40(3) 1 calc PR A 2
H3'2 H 0.9322 0.4360 0.5960 0.076 Uiso 0.40(3) 1 calc PR A 2
H3'3 H 0.7743 0.5389 0.6017 0.076 Uiso 0.40(3) 1 calc PR A 2
C4 C 0.3633(9) 0.6328(7) 0.8304(6) 0.0265(18) Uani 1 1 d D A .
H4 H 0.3591 0.5842 0.8978 0.032 Uiso 1 1 calc R . .
C5 C 0.4990(12) 0.6763(10) 0.8038(7) 0.039(2) Uani 1 1 d D . .
H5A H 0.5940 0.6109 0.7956 0.058 Uiso 1 1 calc R . .
H5B H 0.4863 0.7198 0.8597 0.058 Uiso 1 1 calc R . .
H5C H 0.5037 0.7263 0.7390 0.058 Uiso 1 1 calc R . .
C6 C 0.2122(11) 0.7329(8) 0.8444(8) 0.039(2) Uani 1 1 d D . .
H6A H 0.2139 0.7824 0.7794 0.058 Uiso 1 1 calc R . .
H6B H 0.1994 0.7776 0.8995 0.058 Uiso 1 1 calc R . .
H6C H 0.1267 0.7028 0.8632 0.058 Uiso 1 1 calc R . .
C7 C 0.0376(10) 0.4696(8) 0.8172(7) 0.0300(19) Uani 1 1 d . A .
H7 H 0.0844 0.4761 0.8692 0.036 Uiso 1 1 calc R . .
C8 C -0.0795(12) 0.4106(9) 0.8715(9) 0.046(3) Uani 1 1 d . . .
H8A H -0.1202 0.3971 0.8208 0.070 Uiso 1 1 calc R . .
H8B H -0.1631 0.4592 0.9230 0.070 Uiso 1 1 calc R . .
H8C H -0.0315 0.3370 0.9063 0.070 Uiso 1 1 calc R . .
C9 C -0.0287(11) 0.5887(8) 0.7694(7) 0.033(2) Uani 1 1 d . . .
H9A H 0.0531 0.6226 0.7352 0.050 Uiso 1 1 calc R . .
H9B H -0.1065 0.6366 0.8237 0.050 Uiso 1 1 calc R . .
H9C H -0.0756 0.5845 0.7183 0.050 Uiso 1 1 calc R . .
C10 C 0.4681(11) 0.2254(8) 0.4956(6) 0.0290(19) Uani 1 1 d . A .
H10 H 0.4788 0.2939 0.4460 0.035 Uiso 1 1 calc R . .
C11 C 0.3138(13) 0.2180(12) 0.5069(8) 0.050(3) Uani 1 1 d . . .
H11A H 0.2978 0.1524 0.5560 0.075 Uiso 1 1 calc R . .
H11B H 0.3091 0.2080 0.4394 0.075 Uiso 1 1 calc R . .
H11C H 0.2338 0.2889 0.5327 0.075 Uiso 1 1 calc R . .
C12 C 0.6020(13) 0.1249(9) 0.4524(8) 0.042(2) Uani 1 1 d . . .
H12A H 0.6971 0.1407 0.4418 0.062 Uiso 1 1 calc R . .
H12B H 0.5971 0.1117 0.3861 0.062 Uiso 1 1 calc R . .
H12C H 0.5999 0.0566 0.5011 0.062 Uiso 1 1 calc R . .
C13 C 0.4980(10) 0.2515(7) 0.8748(6) 0.0223(17) Uani 1 1 d . A .
H13 H 0.5221 0.1680 0.8991 0.027 Uiso 1 1 calc R . .
C14 C 0.3416(9) 0.3178(7) 0.9449(6) 0.0206(16) Uani 1 1 d . . .
H14A H 0.3125 0.3988 0.9180 0.031 Uiso 1 1 calc R . .
H14B H 0.3483 0.3117 1.0154 0.031 Uiso 1 1 calc R . .
H14C H 0.2643 0.2852 0.9459 0.031 Uiso 1 1 calc R . .
C15 C 0.6249(10) 0.2916(9) 0.8781(7) 0.032(2) Uani 1 1 d . . .
H15A H 0.7210 0.2528 0.8279 0.048 Uiso 1 1 calc R . .
H15B H 0.6377 0.2729 0.9479 0.048 Uiso 1 1 calc R . .
H15C H 0.5980 0.3748 0.8607 0.048 Uiso 1 1 calc R . .
C16 C 0.2224(10) 0.0684(7) 0.8118(7) 0.0260(18) Uani 1 1 d . A .
H16 H 0.3023 0.0001 0.7768 0.031 Uiso 1 1 calc R . .
C17 C 0.0744(12) 0.0868(10) 0.7892(9) 0.043(3) Uani 1 1 d . . .
H17A H -0.0058 0.1528 0.8240 0.065 Uiso 1 1 calc R . .
H17B H 0.0436 0.0180 0.8148 0.065 Uiso 1 1 calc R . .
H17C H 0.0893 0.1016 0.7143 0.065 Uiso 1 1 calc R . .
C18 C 0.2046(14) 0.0449(9) 0.9279(7) 0.043(2) Uani 1 1 d . . .
H18A H 0.3034 0.0297 0.9399 0.064 Uiso 1 1 calc R . .
H18B H 0.1700 -0.0220 0.9550 0.064 Uiso 1 1 calc R . .
H18C H 0.1290 0.1121 0.9633 0.064 Uiso 1 1 calc R . .
C19 C 0.7320(12) -0.0072(12) 0.7389(8) 0.026(3) Uiso 0.68(3) 1 d PD A 1
H19 H 0.7435 0.0636 0.7531 0.032 Uiso 0.68(3) 1 calc PR A 1
C20 C 0.8589(17) -0.0512(16) 0.6418(11) 0.038(4) Uiso 0.68(3) 1 d PD A 1
H20A H 0.8348 -0.1065 0.6147 0.057 Uiso 0.68(3) 1 calc PR A 1
H20B H 0.9562 -0.0889 0.6587 0.057 Uiso 0.68(3) 1 calc PR A 1
H20C H 0.8676 0.0133 0.5893 0.057 Uiso 0.68(3) 1 calc PR A 1
C21 C 0.747(3) -0.0929(17) 0.8307(14) 0.051(6) Uiso 0.68(3) 1 d PD A 1
H21A H 0.6649 -0.0621 0.8924 0.077 Uiso 0.68(3) 1 calc PR A 1
H21B H 0.8466 -0.1084 0.8418 0.077 Uiso 0.68(3) 1 calc PR A 1
H21C H 0.7397 -0.1644 0.8182 0.077 Uiso 0.68(3) 1 calc PR A 1
C19' C 0.7305(18) -0.0622(18) 0.7208(16) 0.023(7) Uiso 0.32(3) 1 d PD A 2
H19' H 0.7409 -0.1286 0.6861 0.027 Uiso 0.32(3) 1 calc PR A 2
C20' C 0.852(3) -0.008(3) 0.654(2) 0.030(7) Uiso 0.32(3) 1 d PD A 2
H20D H 0.8388 0.0155 0.5840 0.045 Uiso 0.32(3) 1 calc PR A 2
H20E H 0.9541 -0.0635 0.6490 0.045 Uiso 0.32(3) 1 calc PR A 2
H20F H 0.8400 0.0601 0.6847 0.045 Uiso 0.32(3) 1 calc PR A 2
C21' C 0.710(4) -0.099(3) 0.8353(16) 0.021(7) Uiso 0.32(3) 1 d PD A 2
H21D H 0.7242 -0.0426 0.8676 0.032 Uiso 0.32(3) 1 calc PR A 2
H21E H 0.7851 -0.1743 0.8440 0.032 Uiso 0.32(3) 1 calc PR A 2
H21F H 0.6061 -0.1033 0.8682 0.032 Uiso 0.32(3) 1 calc PR A 2
La1 La 0.42112(5) 0.44448(4) 0.64445(3) 0.01615(14) Uani 1 1 d . . .
O1 O 0.6517(6) 0.4557(5) 0.5095(4) 0.0217(12) Uani 1 1 d D . .
O2 O 0.3799(7) 0.5638(5) 0.7549(4) 0.0277(13) Uani 1 1 d D . .
O3 O 0.1598(6) 0.4015(5) 0.7358(4) 0.0221(12) Uani 1 1 d . . .
O4 O 0.4733(7) 0.2473(5) 0.5939(4) 0.0246(13) Uani 1 1 d . . .
O5 O 0.4935(6) 0.2663(5) 0.7693(4) 0.0200(11) Uani 1 1 d . . .
O6 O 0.2732(6) 0.1659(5) 0.7718(4) 0.0237(12) Uani 1 1 d . . .
O7 O 0.5870(7) 0.0256(6) 0.7187(5) 0.0333(15) Uani 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Al1 0.0182(12) 0.0312(14) 0.0158(11) -0.0050(10) -0.0021(9) -0.0102(10)
C4 0.042(5) 0.028(4) 0.017(4) 0.005(3) -0.012(4) -0.020(4)
C5 0.048(6) 0.062(7) 0.021(4) -0.011(4) -0.004(4) -0.036(5)
C6 0.041(6) 0.035(5) 0.042(6) -0.018(4) -0.003(4) -0.015(4)
C7 0.027(4) 0.038(5) 0.021(4) -0.001(4) -0.004(3) -0.009(4)
C8 0.037(6) 0.032(5) 0.050(6) -0.006(5) 0.020(5) -0.016(4)
C9 0.029(5) 0.037(5) 0.026(4) -0.006(4) 0.002(4) -0.009(4)
C10 0.044(5) 0.037(5) 0.014(4) -0.001(3) -0.013(4) -0.019(4)
C11 0.044(6) 0.095(10) 0.031(5) -0.023(6) -0.012(5) -0.034(6)
C12 0.057(7) 0.040(6) 0.031(5) -0.013(4) -0.012(5) -0.014(5)
C13 0.028(4) 0.027(4) 0.011(3) 0.002(3) -0.011(3) -0.006(3)
C14 0.019(4) 0.035(5) 0.011(3) 0.001(3) -0.009(3) -0.010(3)
C15 0.026(4) 0.053(6) 0.023(4) -0.008(4) -0.006(3) -0.017(4)
C16 0.022(4) 0.027(4) 0.026(4) -0.007(3) -0.002(3) -0.007(3)
C17 0.035(5) 0.045(6) 0.059(7) -0.001(5) -0.014(5) -0.025(5)
C18 0.061(7) 0.045(6) 0.027(5) 0.005(4) -0.008(5) -0.032(5)
La1 0.0187(2) 0.0259(2) 0.00697(19) 0.00138(14) -0.00290(14) -0.01295(16)
O1 0.017(3) 0.041(3) 0.010(2) 0.000(2) -0.004(2) -0.014(2)
O2 0.031(3) 0.035(3) 0.020(3) -0.002(2) -0.006(2) -0.016(3)
O3 0.016(3) 0.031(3) 0.017(3) -0.003(2) 0.002(2) -0.011(2)
O4 0.028(3) 0.040(3) 0.009(2) -0.008(2) -0.002(2) -0.014(3)
O5 0.025(3) 0.028(3) 0.009(2) 0.005(2) -0.008(2) -0.012(2)
O6 0.021(3) 0.024(3) 0.027(3) -0.002(2) -0.002(2) -0.013(2)
O7 0.024(3) 0.042(4) 0.028(3) -0.006(3) -0.008(3) -0.003(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Al1 O7 1.708(7) . ?
Al1 O6 1.746(6) . ?
Al1 O4 1.775(6) . ?
Al1 O5 1.787(6) . ?
Al1 La1 3.386(3) . ?
C1 O1 1.434(11) . ?
C1 C2 1.529(13) . ?
C1 C3 1.531(13) . ?
C1' O1 1.443(16) . ?
C1' C3' 1.529(15) . ?
C1' C2' 1.546(15) . ?
C4 O2 1.415(9) . ?
C4 C5 1.525(10) . ?
C4 C6 1.533(10) . ?
C7 O3 1.467(10) . ?
C7 C8 1.499(13) . ?
C7 C9 1.508(13) . ?
C10 O4 1.454(9) . ?
C10 C12 1.492(13) . ?
C10 C11 1.503(13) . ?
C13 O5 1.438(8) . ?
C13 C15 1.520(12) . ?
C13 C14 1.537(11) . ?
C16 O6 1.429(10) . ?
C16 C17 1.511(13) . ?
C16 C18 1.526(12) . ?
C19 O7 1.434(11) . ?
C19 C21 1.497(13) . ?
C19 C20 1.520(12) . ?
C19' O7 1.439(14) . ?
C19' C21' 1.514(14) . ?
C19' C20' 1.530(15) . ?
La1 O2 2.184(6) . ?
La1 O1 2.421(5) 2_666 ?
La1 O1 2.424(5) . ?
La1 O4 2.530(6) . ?
La1 O5 2.564(5) . ?
La1 O3 2.647(5) . ?
La1 La1 3.9183(9) 2_666 ?
O1 La1 2.421(5) 2_666 ?

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
O7 Al1 O6 111.2(3) . . ?
O7 Al1 O4 119.4(3) . . ?
O6 Al1 O4 108.1(3) . . ?
O7 Al1 O5 116.6(3) . . ?
O6 Al1 O5 108.2(3) . . ?
O4 Al1 O5 91.5(3) . . ?
O7 Al1 La1 146.8(3) . . ?
O6 Al1 La1 102.0(2) . . ?
O4 Al1 La1 46.89(19) . . ?
O5 Al1 La1 48.10(17) . . ?
O1 C1 C2 109.0(11) . . ?
O1 C1 C3 107.7(11) . . ?
C2 C1 C3 98.7(14) . . ?
O1 C1' C3' 108.8(19) . . ?
O1 C1' C2' 108.3(17) . . ?
C3' C1' C2' 120(2) . . ?
O2 C4 C5 111.8(7) . . ?
O2 C4 C6 110.3(7) . . ?
C5 C4 C6 111.0(8) . . ?
O3 C7 C8 110.5(8) . . ?
O3 C7 C9 108.6(7) . . ?
C8 C7 C9 113.4(8) . . ?
O4 C10 C12 110.6(7) . . ?
O4 C10 C11 110.0(7) . . ?
C12 C10 C11 115.4(9) . . ?
O5 C13 C15 108.8(7) . . ?
O5 C13 C14 110.3(6) . . ?
C15 C13 C14 111.6(7) . . ?
O6 C16 C17 110.7(7) . . ?
O6 C16 C18 109.7(7) . . ?
C17 C16 C18 111.3(8) . . ?
O7 C19 C21 114.0(12) . . ?
O7 C19 C20 108.9(10) . . ?
C21 C19 C20 111.1(14) . . ?
O7 C19' C21' 103.3(17) . . ?
O7 C19' C20' 104.3(17) . . ?
C21' C19' C20' 123(2) . . ?
O2 La1 O1 111.8(2) . 2_666 ?
O2 La1 O1 105.4(2) . . ?
O1 La1 O1 72.1(2) 2_666 . ?
O2 La1 O4 153.2(2) . . ?
O1 La1 O4 94.04(19) 2_666 . ?
O1 La1 O4 88.86(19) . . ?
O2 La1 O5 93.5(2) . . ?
O1 La1 O5 153.85(19) 2_666 . ?
O1 La1 O5 108.54(18) . . ?
O4 La1 O5 60.11(17) . . ?
O2 La1 O3 94.6(2) . . ?
O1 La1 O3 94.28(17) 2_666 . ?
O1 La1 O3 158.83(17) . . ?
O4 La1 O3 75.74(18) . . ?
O5 La1 O3 76.51(17) . . ?
O2 La1 Al1 122.48(16) . . ?
O1 La1 Al1 122.70(15) 2_666 . ?
O1 La1 Al1 107.42(15) . . ?
O4 La1 Al1 30.80(13) . . ?
O5 La1 Al1 31.25(13) . . ?
O3 La1 Al1 65.82(13) . . ?
O2 La1 La1 113.15(16) . 2_666 ?
O1 La1 La1 36.06(12) 2_666 2_666 ?
O1 La1 La1 36.01(12) . 2_666 ?
O4 La1 La1 91.79(12) . 2_666 ?
O5 La1 La1 138.72(12) . 2_666 ?
O3 La1 La1 128.54(12) . 2_666 ?
Al1 La1 La1 121.27(4) . 2_666 ?
C1 O1 C1' 23.5(14) . . ?
C1 O1 La1 121.9(7) . 2_666 ?
C1' O1 La1 144.9(15) . 2_666 ?
C1 O1 La1 130.2(7) . . ?
C1' O1 La1 106.9(15) . . ?
La1 O1 La1 107.9(2) 2_666 . ?
C4 O2 La1 174.7(5) . . ?
C7 O3 La1 122.2(5) . . ?
C10 O4 Al1 131.2(6) . . ?
C10 O4 La1 124.5(5) . . ?
Al1 O4 La1 102.3(2) . . ?
C13 O5 Al1 122.4(5) . . ?
C13 O5 La1 132.9(5) . . ?
Al1 O5 La1 100.7(2) . . ?
C16 O6 Al1 126.1(5) . . ?
C19 O7 C19' 31.7(10) . . ?
C19 O7 Al1 125.3(7) . . ?
C19' O7 Al1 156.1(11) . . ?

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
O7 Al1 La1 O2 -99.1(5) . . . . ?
O6 Al1 La1 O2 79.0(3) . . . . ?
O4 Al1 La1 O2 -177.4(3) . . . . ?
O5 Al1 La1 O2 -24.7(3) . . . . ?
O7 Al1 La1 O1 102.4(5) . . . 2_666 ?
O6 Al1 La1 O1 -79.5(3) . . . 2_666 ?
O4 Al1 La1 O1 24.1(3) . . . 2_666 ?
O5 Al1 La1 O1 176.7(3) . . . 2_666 ?
O7 Al1 La1 O1 22.9(5) . . . . ?
O6 Al1 La1 O1 -159.1(2) . . . . ?
O4 Al1 La1 O1 -55.5(3) . . . . ?
O5 Al1 La1 O1 97.2(3) . . . . ?
O7 Al1 La1 O4 78.3(5) . . . . ?
O6 Al1 La1 O4 -103.6(3) . . . . ?
O5 Al1 La1 O4 152.7(4) . . . . ?
O7 Al1 La1 O5 -74.3(5) . . . . ?
O6 Al1 La1 O5 103.7(3) . . . . ?
O4 Al1 La1 O5 -152.7(4) . . . . ?
O7 Al1 La1 O3 -178.6(5) . . . . ?
O6 Al1 La1 O3 -0.6(2) . . . . ?
O4 Al1 La1 O3 103.0(3) . . . . ?
O5 Al1 La1 O3 -104.3(3) . . . . ?
O7 Al1 La1 La1 59.6(4) . . . 2_666 ?
O6 Al1 La1 La1 -122.3(2) . . . 2_666 ?
O4 Al1 La1 La1 -18.7(3) . . . 2_666 ?
O5 Al1 La1 La1 133.9(2) . . . 2_666 ?
C2 C1 O1 C1' 54(3) . . . . ?
C3 C1 O1 C1' -52(3) . . . . ?
C2 C1 O1 La1 -116.6(12) . . . 2_666 ?
C3 C1 O1 La1 137.3(10) . . . 2_666 ?
C2 C1 O1 La1 62.5(14) . . . . ?
C3 C1 O1 La1 -43.6(14) . . . . ?
C3' C1' O1 C1 60(3) . . . . ?
C2' C1' O1 C1 -73(3) . . . . ?
C3' C1' O1 La1 73(3) . . . 2_666 ?
C2' C1' O1 La1 -59(3) . . . 2_666 ?
C3' C1' O1 La1 -114(2) . . . . ?
C2' C1' O1 La1 114(2) . . . . ?
O2 La1 O1 C1 72.4(8) . . . . ?
O1 La1 O1 C1 -179.2(9) 2_666 . . . ?
O4 La1 O1 C1 -84.6(8) . . . . ?
O5 La1 O1 C1 -26.8(8) . . . . ?
O3 La1 O1 C1 -127.4(8) . . . . ?
Al1 La1 O1 C1 -59.7(8) . . . . ?
La1 La1 O1 C1 -179.2(9) 2_666 . . . ?
O2 La1 O1 C1' 75.8(10) . . . . ?
O1 La1 O1 C1' -175.8(10) 2_666 . . . ?
O4 La1 O1 C1' -81.2(10) . . . . ?
O5 La1 O1 C1' -23.4(10) . . . . ?
O3 La1 O1 C1' -124.0(10) . . . . ?
Al1 La1 O1 C1' -56.2(10) . . . . ?
La1 La1 O1 C1' -175.8(10) 2_666 . . . ?
O2 La1 O1 La1 -108.4(2) . . . 2_666 ?
O1 La1 O1 La1 0.0 2_666 . . 2_666 ?
O4 La1 O1 La1 94.6(2) . . . 2_666 ?
O5 La1 O1 La1 152.5(2) . . . 2_666 ?
O3 La1 O1 La1 51.8(6) . . . 2_666 ?
Al1 La1 O1 La1 119.58(18) . . . 2_666 ?
C5 C4 O2 La1 76(6) . . . . ?
C6 C4 O2 La1 -160(5) . . . . ?
O1 La1 O2 C4 -159(6) 2_666 . . . ?
O1 La1 O2 C4 -82(6) . . . . ?
O4 La1 O2 C4 38(6) . . . . ?
O5 La1 O2 C4 28(6) . . . . ?
O3 La1 O2 C4 105(6) . . . . ?
Al1 La1 O2 C4 41(6) . . . . ?
La1 La1 O2 C4 -120(6) 2_666 . . . ?
C8 C7 O3 La1 -166.8(7) . . . . ?
C9 C7 O3 La1 68.3(8) . . . . ?
O2 La1 O3 C7 11.2(6) . . . . ?
O1 La1 O3 C7 -101.1(6) 2_666 . . . ?
O1 La1 O3 C7 -149.7(6) . . . . ?
O4 La1 O3 C7 165.8(6) . . . . ?
O5 La1 O3 C7 103.7(6) . . . . ?
Al1 La1 O3 C7 134.8(6) . . . . ?
La1 La1 O3 C7 -113.5(5) 2_666 . . . ?
C12 C10 O4 Al1 -63.6(10) . . . . ?
C11 C10 O4 Al1 65.1(11) . . . . ?
C12 C10 O4 La1 135.8(7) . . . . ?
C11 C10 O4 La1 -95.5(9) . . . . ?
O7 Al1 O4 C10 54.3(8) . . . . ?
O6 Al1 O4 C10 -74.1(7) . . . . ?
O5 Al1 O4 C10 176.2(7) . . . . ?
La1 Al1 O4 C10 -163.8(8) . . . . ?
O7 Al1 O4 La1 -142.0(3) . . . . ?
O6 Al1 O4 La1 89.7(3) . . . . ?
O5 Al1 O4 La1 -20.0(3) . . . . ?
O2 La1 O4 C10 170.1(6) . . . . ?
O1 La1 O4 C10 5.3(6) 2_666 . . . ?
O1 La1 O4 C10 -66.6(6) . . . . ?
O5 La1 O4 C10 -178.8(7) . . . . ?
O3 La1 O4 C10 98.7(6) . . . . ?
Al1 La1 O4 C10 165.2(7) . . . . ?
La1 La1 O4 C10 -30.7(6) 2_666 . . . ?
O2 La1 O4 Al1 4.9(6) . . . . ?
O1 La1 O4 Al1 -159.9(3) 2_666 . . . ?
O1 La1 O4 Al1 128.2(3) . . . . ?
O5 La1 O4 Al1 15.9(2) . . . . ?
O3 La1 O4 Al1 -66.5(3) . . . . ?
La1 La1 O4 Al1 164.1(2) 2_666 . . . ?
C15 C13 O5 Al1 139.7(6) . . . . ?
C14 C13 O5 Al1 -97.6(7) . . . . ?
C15 C13 O5 La1 -67.6(8) . . . . ?
C14 C13 O5 La1 55.1(9) . . . . ?
O7 Al1 O5 C13 -56.2(6) . . . . ?
O6 Al1 O5 C13 70.0(6) . . . . ?
O4 Al1 O5 C13 179.6(6) . . . . ?
La1 Al1 O5 C13 160.0(7) . . . . ?
O7 Al1 O5 La1 143.8(3) . . . . ?
O6 Al1 O5 La1 -90.0(3) . . . . ?
O4 Al1 O5 La1 19.6(3) . . . . ?
O2 La1 O5 C13 2.5(7) . . . . ?
O1 La1 O5 C13 -163.0(6) 2_666 . . . ?
O1 La1 O5 C13 110.0(6) . . . . ?
O4 La1 O5 C13 -172.5(7) . . . . ?
O3 La1 O5 C13 -91.4(6) . . . . ?
Al1 La1 O5 C13 -156.8(8) . . . . ?
La1 La1 O5 C13 134.4(6) 2_666 . . . ?
O2 La1 O5 Al1 159.3(3) . . . . ?
O1 La1 O5 Al1 -6.3(5) 2_666 . . . ?
O1 La1 O5 Al1 -93.2(3) . . . . ?
O4 La1 O5 Al1 -15.7(2) . . . . ?
O3 La1 O5 Al1 65.4(2) . . . . ?
La1 La1 O5 Al1 -68.9(3) 2_666 . . . ?
C17 C16 O6 Al1 -142.2(7) . . . . ?
C18 C16 O6 Al1 94.6(8) . . . . ?
O7 Al1 O6 C16 -4.0(7) . . . . ?
O4 Al1 O6 C16 128.9(6) . . . . ?
O5 Al1 O6 C16 -133.3(6) . . . . ?
La1 Al1 O6 C16 177.1(6) . . . . ?
C21 C19 O7 C19' -68(2) . . . . ?
C20 C19 O7 C19' 56.4(18) . . . . ?
C21 C19 O7 Al1 121.8(12) . . . . ?
C20 C19 O7 Al1 -113.5(12) . . . . ?
C21' C19' O7 C19 75(2) . . . . ?
C20' C19' O7 C19 -55(2) . . . . ?
C21' C19' O7 Al1 96(3) . . . . ?
C20' C19' O7 Al1 -34(4) . . . . ?
O6 Al1 O7 C19 -140.6(7) . . . . ?
O4 Al1 O7 C19 92.5(7) . . . . ?
O5 Al1 O7 C19 -15.9(8) . . . . ?
La1 Al1 O7 C19 37.4(9) . . . . ?
O6 Al1 O7 C19' -154(2) . . . . ?
O4 Al1 O7 C19' 79(2) . . . . ?
O5 Al1 O7 C19' -29(2) . . . . ?
La1 Al1 O7 C19' 24(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.866
_diffrn_reflns_theta_full        28.12
_diffrn_measured_fraction_theta_full 0.866
_refine_diff_density_max         3.211
_refine_diff_density_min         -3.326
_refine_diff_density_rms         0.187