#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:10:45 +0200 (Mon 06 de Sep de 2021) $
#$Revision: 268538 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/86/7128632.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_7128632
loop_
_publ_author_name
'Bonath, Martin'
'Birkelbach, Verena M.'
'Stuhl, Christoph'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Rare-earth-metallocene alkylaluminates trigger distinct tetrahydrofuran
 activation.
;
_journal_issue                   64
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7918
_journal_page_last               7921
_journal_paper_doi               10.1039/d1cc03024h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C27 H46 Al La O'
_chemical_formula_weight         552.53
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-01 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6514(15)
_cell_length_b                   15.0366(13)
_cell_length_c                   11.0355(10)
_cell_measurement_reflns_used    508
_cell_measurement_temperature    136(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.434
_cell_volume                     2763.1(4)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'POV-Ray v. 3.6/ORTEP3'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      136(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27308
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.764
_diffrn_reflns_theta_min         2.214
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.384
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.083
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3714
_refine_ls_number_restraints     940
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0256P)²+1.3939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3364
_reflns_number_total             3714
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03024h2.cif
_cod_data_source_block           5_mo_mb397_0ma
_cod_depositor_comments
'Adding full bibliography for 7128630--7128633.cif.'
_cod_database_code               7128632
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.580
_shelx_estimated_absorpt_t_max   0.879
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
'x-1/2, y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_2 C 0.4140(4) 0.4342(3) 0.2846(4) 0.0303(10) Uani 0.467(3) 1 d D U P A 2
C2_2 C 0.4956(3) 0.4179(3) 0.3061(5) 0.0339(10) Uani 0.467(3) 1 d D U P A 2
C3_2 C 0.5030(3) 0.3820(3) 0.4230(5) 0.0322(10) Uani 0.467(3) 1 d D U P A 2
C4_2 C 0.4261(3) 0.3747(3) 0.4739(4) 0.0273(9) Uani 0.467(3) 1 d D U P A 2
C5_2 C 0.3704(3) 0.4069(3) 0.3879(5) 0.0257(9) Uani 0.467(3) 1 d D U P A 2
C6_2 C 0.2818(3) 0.4174(4) 0.4132(6) 0.0554(16) Uani 0.467(3) 1 d D U P A 2
H6A_2 H 0.2617 0.3641 0.4543 0.083 Uiso 0.467(3) 1 calc R U P A 2
H6B_2 H 0.2529 0.4256 0.3367 0.083 Uiso 0.467(3) 1 calc R U P A 2
H6C_2 H 0.2732 0.4695 0.4652 0.083 Uiso 0.467(3) 1 calc R U P A 2
C7_2 C 0.4055(5) 0.3518(4) 0.6030(5) 0.0648(18) Uani 0.467(3) 1 d D U P A 2
H7A_2 H 0.3801 0.4031 0.6420 0.097 Uiso 0.467(3) 1 calc R U P A 2
H7B_2 H 0.4546 0.3360 0.6470 0.097 Uiso 0.467(3) 1 calc R U P A 2
H7C_2 H 0.3683 0.3012 0.6041 0.097 Uiso 0.467(3) 1 calc R U P A 2
C8_2 C 0.5820(4) 0.3649(4) 0.4882(8) 0.069(2) Uani 0.467(3) 1 d D U P A 2
H8A_2 H 0.5891 0.3008 0.4999 0.103 Uiso 0.467(3) 1 calc R U P A 2
H8B_2 H 0.5813 0.3946 0.5672 0.103 Uiso 0.467(3) 1 calc R U P A 2
H8C_2 H 0.6264 0.3883 0.4395 0.103 Uiso 0.467(3) 1 calc R U P A 2
C9_2 C 0.5637(4) 0.4432(5) 0.2228(7) 0.072(2) Uani 0.467(3) 1 d D U P A 2
H9A_2 H 0.5966 0.3906 0.2058 0.109 Uiso 0.467(3) 1 calc R U P A 2
H9B_2 H 0.5968 0.4889 0.2617 0.109 Uiso 0.467(3) 1 calc R U P A 2
H9C_2 H 0.5418 0.4666 0.1467 0.109 Uiso 0.467(3) 1 calc R U P A 2
C10_2 C 0.3777(5) 0.4828(4) 0.1790(5) 0.0598(18) Uani 0.467(3) 1 d D U P A 2
H10A_2 H 0.3251 0.4571 0.1601 0.090 Uiso 0.467(3) 1 calc R U P A 2
H10B_2 H 0.4130 0.4773 0.1084 0.090 Uiso 0.467(3) 1 calc R U P A 2
H10C_2 H 0.3712 0.5458 0.1998 0.090 Uiso 0.467(3) 1 calc R U P A 2
C1_1 C 0.3805(3) 0.3964(3) 0.4332(4) 0.0258(8) Uani 0.533(3) 1 d D U P A 1
C2_1 C 0.4616(3) 0.3793(3) 0.4663(4) 0.0256(8) Uani 0.533(3) 1 d D U P A 1
C3_1 C 0.5106(2) 0.4037(3) 0.3678(5) 0.0254(8) Uani 0.533(3) 1 d D U P A 1
C4_1 C 0.4610(3) 0.4364(3) 0.2741(3) 0.0266(8) Uani 0.533(3) 1 d D U P A 1
C5_1 C 0.3809(3) 0.4319(3) 0.3147(4) 0.0260(8) Uani 0.533(3) 1 d D U P A 1
C6_1 C 0.3096(3) 0.4719(4) 0.2484(5) 0.0493(13) Uani 0.533(3) 1 d D U P A 1
H6A_1 H 0.3087 0.4501 0.1648 0.074 Uiso 0.533(3) 1 calc R U P A 1
H6B_1 H 0.3144 0.5369 0.2482 0.074 Uiso 0.533(3) 1 calc R U P A 1
H6C_1 H 0.2598 0.4547 0.2895 0.074 Uiso 0.533(3) 1 calc R U P A 1
C7_1 C 0.4876(4) 0.4774(3) 0.1564(4) 0.0506(13) Uani 0.533(3) 1 d D U P A 1
H7A_1 H 0.4767 0.4360 0.0898 0.076 Uiso 0.533(3) 1 calc R U P A 1
H7B_1 H 0.5453 0.4899 0.1599 0.076 Uiso 0.533(3) 1 calc R U P A 1
H7C_1 H 0.4582 0.5329 0.1428 0.076 Uiso 0.533(3) 1 calc R U P A 1
C8_1 C 0.6005(3) 0.4014(4) 0.3694(6) 0.0536(14) Uani 0.533(3) 1 d D U P A 1
H8A_1 H 0.6211 0.4167 0.2889 0.080 Uiso 0.533(3) 1 calc R U P A 1
H8B_1 H 0.6187 0.3416 0.3915 0.080 Uiso 0.533(3) 1 calc R U P A 1
H8C_1 H 0.6205 0.4444 0.4290 0.080 Uiso 0.533(3) 1 calc R U P A 1
C9_1 C 0.4906(4) 0.3573(3) 0.5913(4) 0.0506(13) Uani 0.533(3) 1 d D U P A 1
H9A_1 H 0.5347 0.3143 0.5862 0.076 Uiso 0.533(3) 1 calc R U P A 1
H9B_1 H 0.4464 0.3317 0.6385 0.076 Uiso 0.533(3) 1 calc R U P A 1
H9C_1 H 0.5097 0.4116 0.6311 0.076 Uiso 0.533(3) 1 calc R U P A 1
C10_1 C 0.3065(3) 0.3861(3) 0.5108(5) 0.0490(12) Uani 0.533(3) 1 d D U P A 1
H10A_1 H 0.2674 0.3483 0.4690 0.074 Uiso 0.533(3) 1 calc R U P A 1
H10B_1 H 0.2827 0.4447 0.5257 0.074 Uiso 0.533(3) 1 calc R U P A 1
H10C_1 H 0.3212 0.3587 0.5883 0.074 Uiso 0.533(3) 1 calc R U P A 1
C11 C 0.5994(3) 0.2235(3) 0.0711(4) 0.0398(12) Uani 0.5 1 d . U P . .
H11A H 0.636(2) 0.2500 0.117(3) 0.048 Uiso 1 2 d DS U P . .
H11B H 0.605(3) 0.156(4) 0.070(5) 0.048 Uiso 0.5 1 d . U P . .
C12 C 0.6003(2) 0.2500 -0.0580(3) 0.0476(9) Uani 1 2 d DS TU P . .
H12A H 0.6314 0.2070 -0.1070 0.057 Uiso 0.5 1 calc R U P . .
H12B H 0.6241 0.3099 -0.0679 0.057 Uiso 0.5 1 calc R U P . .
C13 C 0.5126(2) 0.2500 -0.0953(3) 0.0418(8) Uani 1 2 d S TU P . .
H13A H 0.5033 0.2919 -0.1631 0.050 Uiso 0.5 1 calc R U P . .
H13B H 0.4953 0.1898 -0.1206 0.050 Uiso 0.5 1 calc R U P . .
C14 C 0.4679(3) 0.2794(3) 0.0170(4) 0.0340(10) Uani 0.5 1 d . U P A .
H14 H 0.4713 0.3458 0.0175 0.041 Uiso 0.5 1 calc R U P . .
C15 C 0.3282(5) 0.3667(7) -0.0739(8) 0.0529(19) Uani 0.533(3) 1 d . U P A 1
H15A H 0.2707 0.3804 -0.0732 0.079 Uiso 0.533(3) 1 calc R U P A 1
H15B H 0.3475 0.3652 -0.1578 0.079 Uiso 0.533(3) 1 calc R U P A 1
H15C H 0.3574 0.4125 -0.0288 0.079 Uiso 0.533(3) 1 calc R U P A 1
C15A C 0.3026(6) 0.3467(7) -0.0989(10) 0.054(2) Uani 0.467(3) 1 d . U P A 2
H15D H 0.2466 0.3337 -0.1194 0.080 Uiso 0.467(3) 1 calc R U P A 2
H15E H 0.3343 0.3517 -0.1734 0.080 Uiso 0.467(3) 1 calc R U P A 2
H15F H 0.3054 0.4030 -0.0541 0.080 Uiso 0.467(3) 1 calc R U P A 2
C16 C 0.28524(19) 0.2500 0.1636(3) 0.0328(6) Uani 1 2 d S TU P A .
H16A H 0.233(2) 0.2500 0.122(3) 0.049 Uiso 1 2 d S U P . .
H16C H 0.2859(17) 0.1957(19) 0.212(2) 0.049 Uiso 1 1 d . U . . .
O1 O 0.51836(13) 0.2500 0.11521(18) 0.0383(5) Uani 1 2 d S TU P . .
Al1 Al 0.34625(6) 0.2500 0.00240(8) 0.0331(2) Uani 1 2 d S TU P . .
La1 La 0.42848(2) 0.2500 0.28816(2) 0.02017(6) Uani 1 2 d S TU P A .
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'
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
C2_2 C1_2 C5_2 108.1(4) . . ?
C2_2 C1_2 C10_2 127.4(6) . . ?
C5_2 C1_2 C10_2 124.1(6) . . ?
C2_2 C1_2 La1 74.8(3) . . ?
C5_2 C1_2 La1 75.1(3) . . ?
C10_2 C1_2 La1 122.0(3) . . ?
C1_2 C2_2 C3_2 107.9(4) . . ?
C1_2 C2_2 C9_2 125.5(6) . . ?
C3_2 C2_2 C9_2 126.3(6) . . ?
C1_2 C2_2 La1 75.9(3) . . ?
C3_2 C2_2 La1 75.5(2) . . ?
C9_2 C2_2 La1 119.4(4) . . ?
C4_2 C3_2 C2_2 108.6(4) . . ?
C4_2 C3_2 C8_2 125.9(6) . . ?
C2_2 C3_2 C8_2 125.1(6) . . ?
C4_2 C3_2 La1 75.6(3) . . ?
C2_2 C3_2 La1 75.1(2) . . ?
C8_2 C3_2 La1 121.3(3) . . ?
C3_2 C4_2 C5_2 107.6(4) . . ?
C3_2 C4_2 C7_2 127.3(5) . . ?
C5_2 C4_2 C7_2 124.4(5) . . ?
C3_2 C4_2 La1 75.2(3) . . ?
C5_2 C4_2 La1 75.2(3) . . ?
C7_2 C4_2 La1 123.2(4) . . ?
C1_2 C5_2 C4_2 107.8(4) . . ?
C1_2 C5_2 C6_2 128.4(5) . . ?
C4_2 C5_2 C6_2 123.5(5) . . ?
C1_2 C5_2 La1 75.4(3) . . ?
C4_2 C5_2 La1 75.3(3) . . ?
C6_2 C5_2 La1 120.1(3) . . ?
C5_2 C6_2 H6A_2 109.5 . . ?
C5_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
C5_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
C4_2 C7_2 H7A_2 109.5 . . ?
C4_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C4_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C3_2 C8_2 H8A_2 109.5 . . ?
C3_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C3_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C2_2 C9_2 H9A_2 109.5 . . ?
C2_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C2_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C1_2 C10_2 H10A_2 109.5 . . ?
C1_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
C1_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C5_1 C1_1 C2_1 107.6(4) . . ?
C5_1 C1_1 C10_1 124.6(4) . . ?
C2_1 C1_1 C10_1 127.7(4) . . ?
C5_1 C1_1 La1 76.7(2) . . ?
C2_1 C1_1 La1 74.8(2) . . ?
C10_1 C1_1 La1 118.1(3) . . ?
C3_1 C2_1 C1_1 107.8(4) . . ?
C3_1 C2_1 C9_1 125.5(5) . . ?
C1_1 C2_1 C9_1 125.6(5) . . ?
C3_1 C2_1 La1 75.8(2) . . ?
C1_1 C2_1 La1 76.1(2) . . ?
C9_1 C2_1 La1 123.6(3) . . ?
C2_1 C3_1 C4_1 108.4(3) . . ?
C2_1 C3_1 C8_1 124.3(5) . . ?
C4_1 C3_1 C8_1 127.0(5) . . ?
C2_1 C3_1 La1 75.3(2) . . ?
C4_1 C3_1 La1 77.0(2) . . ?
C8_1 C3_1 La1 118.0(3) . . ?
C5_1 C4_1 C3_1 107.7(3) . . ?
C5_1 C4_1 C7_1 125.0(5) . . ?
C3_1 C4_1 C7_1 127.1(5) . . ?
C5_1 C4_1 La1 75.9(2) . . ?
C3_1 C4_1 La1 74.3(2) . . ?
C7_1 C4_1 La1 120.2(3) . . ?
C4_1 C5_1 C1_1 108.4(4) . . ?
C4_1 C5_1 C6_1 124.6(4) . . ?
C1_1 C5_1 C6_1 126.4(4) . . ?
C4_1 C5_1 La1 75.6(2) . . ?
C1_1 C5_1 La1 74.6(2) . . ?
C6_1 C5_1 La1 123.1(3) . . ?
C5_1 C6_1 H6A_1 109.5 . . ?
C5_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
C5_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
C4_1 C7_1 H7A_1 109.5 . . ?
C4_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C4_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C3_1 C8_1 H8A_1 109.5 . . ?
C3_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C3_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C2_1 C9_1 H9A_1 109.5 . . ?
C2_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C2_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C1_1 C10_1 H10A_1 109.5 . . ?
C1_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
C1_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C12 C11 O1 104.5(3) . . ?
C12 C11 H11A 114.9(19) . . ?
O1 C11 H11A 108(2) . . ?
C12 C11 H11B 105(3) . . ?
O1 C11 H11B 111(3) . . ?
H11A C11 H11B 113(3) . . ?
C11 C12 C13 104.6(3) . . ?
C11 C12 H12A 110.8 . . ?
C13 C12 H12A 110.8 . . ?
C11 C12 H12B 110.8 . . ?
C13 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
C14 C13 C12 104.5(3) . . ?
C14 C13 H13A 110.9 . . ?
C12 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
O1 C14 C13 103.9(3) . . ?
O1 C14 Al1 124.1(3) . . ?
C13 C14 Al1 110.7(3) . . ?
O1 C14 La1 49.65(15) . . ?
C13 C14 La1 148.8(2) . . ?
Al1 C14 La1 80.67(13) . . ?
O1 C14 H14 105.6 . . ?
C13 C14 H14 105.6 . . ?
Al1 C14 H14 105.6 . . ?
La1 C14 H14 98.6 . . ?
Al1 C15 H15A 109.5 . . ?
Al1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Al1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Al1 C15A H15D 109.5 . . ?
Al1 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
Al1 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
Al1 C16 La1 90.23(11) . . ?
Al1 C16 H16A 92(2) . . ?
La1 C16 H16A 178(2) . . ?
Al1 C16 H16C 118.0(15) . . ?
La1 C16 H16C 73.6(17) . . ?
H16A C16 H16C 105(2) . . ?
C14 O1 C14 35.8(3) 7_565 . ?
C14 O1 C11 111.4(3) 7_565 7_565 ?
C14 O1 C11 101.6(3) . 7_565 ?
C14 O1 C11 101.6(3) 7_565 . ?
C14 O1 C11 111.4(3) . . ?
C11 O1 C11 31.1(4) 7_565 . ?
C14 O1 La1 103.42(19) 7_565 . ?
C14 O1 La1 103.42(19) . . ?
C11 O1 La1 144.7(2) 7_565 . ?
C11 O1 La1 144.7(2) . . ?
C15 Al1 C15 126.0(5) 7_565 . ?
C15A Al1 C15A 95.0(6) 7_565 . ?
C15 Al1 C16 107.2(3) 7_565 . ?
C15 Al1 C16 107.2(3) . . ?
C15A Al1 C16 108.0(4) 7_565 . ?
C15A Al1 C16 108.0(4) . . ?
C15 Al1 C14 111.8(3) 7_565 . ?
C15 Al1 C14 89.6(3) . . ?
C15A Al1 C14 124.0(3) 7_565 . ?
C15A Al1 C14 104.2(3) . . ?
C16 Al1 C14 114.57(15) . . ?
C15 Al1 C14 89.6(3) 7_565 7_565 ?
C15 Al1 C14 111.8(3) . 7_565 ?
C15A Al1 C14 104.2(3) 7_565 7_565 ?
C15A Al1 C14 124.0(3) . 7_565 ?
C16 Al1 C14 114.57(15) . 7_565 ?
C14 Al1 C14 24.6(2) . 7_565 ?
C15 Al1 La1 116.9(2) 7_565 . ?
C15 Al1 La1 116.9(2) . . ?
C15A Al1 La1 131.8(3) 7_565 . ?
C15A Al1 La1 131.8(3) . . ?
C16 Al1 La1 53.21(9) . . ?
C14 Al1 La1 62.68(12) . . ?
C14 Al1 La1 62.68(12) 7_565 . ?
O1 La1 C16 98.14(8) . . ?
O1 La1 C2_2 78.86(10) . 7_565 ?
C16 La1 C2_2 112.69(14) . 7_565 ?
O1 La1 C2_2 78.86(10) . . ?
C16 La1 C2_2 112.69(14) . . ?
C2_2 La1 C2_2 131.5(3) 7_565 . ?
O1 La1 C3_2 98.39(13) . 7_565 ?
C16 La1 C3_2 130.97(10) . 7_565 ?
C2_2 La1 C3_2 29.35(14) 7_565 7_565 ?
C2_2 La1 C3_2 115.68(18) . 7_565 ?
O1 La1 C3_2 98.40(13) . . ?
C16 La1 C3_2 130.97(10) . . ?
C2_2 La1 C3_2 115.68(18) 7_565 . ?
C2_2 La1 C3_2 29.35(14) . . ?
C3_2 La1 C3_2 91.4(2) 7_565 . ?
O1 La1 C5_2 121.77(11) . . ?
C16 La1 C5_2 84.06(11) . . ?
C2_2 La1 C5_2 152.52(16) 7_565 . ?
C2_2 La1 C5_2 48.51(14) . . ?
C3_2 La1 C5_2 123.44(16) 7_565 . ?
C3_2 La1 C5_2 48.33(14) . . ?
O1 La1 C5_2 121.77(11) . 7_565 ?
C16 La1 C5_2 84.06(11) . 7_565 ?
C2_2 La1 C5_2 48.51(14) 7_565 7_565 ?
C2_2 La1 C5_2 152.52(16) . 7_565 ?
C3_2 La1 C5_2 48.33(14) 7_565 7_565 ?
C3_2 La1 C5_2 123.44(16) . 7_565 ?
C5_2 La1 C5_2 116.4(2) . 7_565 ?
O1 La1 C4_2 126.11(11) . 7_565 ?
C16 La1 C4_2 110.88(12) . 7_565 ?
C2_2 La1 C4_2 48.53(15) 7_565 7_565 ?
C2_2 La1 C4_2 124.63(16) . 7_565 ?
C3_2 La1 C4_2 29.26(13) 7_565 7_565 ?
C3_2 La1 C4_2 95.34(15) . 7_565 ?
C5_2 La1 C4_2 106.02(15) . 7_565 ?
C5_2 La1 C4_2 29.48(12) 7_565 7_565 ?
O1 La1 C4_2 126.11(11) . . ?
C16 La1 C4_2 110.88(12) . . ?
C2_2 La1 C4_2 124.63(16) 7_565 . ?
C2_2 La1 C4_2 48.53(15) . . ?
C3_2 La1 C4_2 95.35(15) 7_565 . ?
C3_2 La1 C4_2 29.26(13) . . ?
C5_2 La1 C4_2 29.48(12) . . ?
C5_2 La1 C4_2 106.02(15) 7_565 . ?
C4_2 La1 C4_2 84.9(2) 7_565 . ?
O1 La1 C1_2 92.41(12) . . ?
C16 La1 C1_2 85.29(11) . . ?
C2_2 La1 C1_2 160.8(2) 7_565 . ?
C2_2 La1 C1_2 29.25(14) . . ?
C3_2 La1 C1_2 139.39(15) 7_565 . ?
C3_2 La1 C1_2 48.21(14) . . ?
C5_2 La1 C1_2 29.44(13) . . ?
C5_2 La1 C1_2 145.28(18) 7_565 . ?
C4_2 La1 C1_2 132.96(14) 7_565 . ?
C4_2 La1 C1_2 48.49(14) . . ?
O1 La1 C1_2 92.41(12) . 7_565 ?
C16 La1 C1_2 85.29(11) . 7_565 ?
C2_2 La1 C1_2 29.26(14) 7_565 7_565 ?
C2_2 La1 C1_2 160.8(2) . 7_565 ?
C3_2 La1 C1_2 48.21(14) 7_565 7_565 ?
C3_2 La1 C1_2 139.39(15) . 7_565 ?
C5_2 La1 C1_2 145.28(18) . 7_565 ?
C5_2 La1 C1_2 29.44(13) 7_565 7_565 ?
C4_2 La1 C1_2 48.49(14) 7_565 7_565 ?
C4_2 La1 C1_2 132.96(14) . 7_565 ?
C1_2 La1 C1_2 169.9(2) . 7_565 ?
O1 La1 H16C 107.6(5) . . ?
C16 La1 H16C 20.7(6) . . ?
C2_2 La1 H16C 96.0(6) 7_565 . ?
C2_2 La1 H16C 131.8(6) . . ?
C3_2 La1 H16C 110.6(6) 7_565 . ?
C3_2 La1 H16C 142.4(6) . . ?
C5_2 La1 H16C 94.4(6) . . ?
C5_2 La1 H16C 63.4(6) 7_565 . ?
C4_2 La1 H16C 90.8(6) 7_565 . ?
C4_2 La1 H16C 115.5(6) . . ?
C1_2 La1 H16C 103.0(6) . . ?
C1_2 La1 H16C 67.1(6) 7_565 . ?
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_2 C2_2 1.401(7) . ?
C1_2 C5_2 1.413(6) . ?
C1_2 C10_2 1.502(7) . ?
C1_2 La1 2.781(5) . ?
C2_2 C3_2 1.404(7) . ?
C2_2 C9_2 1.507(7) . ?
C2_2 La1 2.768(4) . ?
C3_2 C4_2 1.402(6) . ?
C3_2 C8_2 1.521(6) . ?
C3_2 La1 2.773(4) . ?
C4_2 C5_2 1.413(6) . ?
C4_2 C7_2 1.506(7) . ?
C4_2 La1 2.778(5) . ?
C5_2 C6_2 1.511(6) . ?
C5_2 La1 2.777(5) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C1_1 C5_1 1.412(5) . ?
C1_1 C2_1 1.422(6) . ?
C1_1 C10_1 1.510(5) . ?
C1_1 La1 2.836(4) . ?
C2_1 C3_1 1.408(6) . ?
C2_1 C9_1 1.499(5) . ?
C2_1 La1 2.819(4) . ?
C3_1 C4_1 1.412(5) . ?
C3_1 C8_1 1.496(5) . ?
C3_1 La1 2.825(4) . ?
C4_1 C5_1 1.409(6) . ?
C4_1 C7_1 1.504(5) . ?
C4_1 La1 2.860(4) . ?
C5_1 C6_1 1.518(5) . ?
C5_1 La1 2.863(4) . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11 C12 1.479(6) . ?
C11 O1 1.489(5) . ?
C11 H11A 0.88(3) . ?
C11 H11B 1.02(5) . ?
C12 C13 1.518(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.512(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O1 1.441(4) . ?
C14 Al1 2.080(4) . ?
C14 La1 3.095(4) . ?
C14 H14 1.0000 . ?
C15 Al1 1.969(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15A Al1 1.973(10) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 Al1 2.048(3) . ?
C16 La1 2.753(3) . ?
C16 H16A 0.98(4) . ?
C16 H16C 0.98(3) . ?
O1 C14 1.441(4) 7_565 ?
O1 C11 1.489(5) 7_565 ?
O1 La1 2.425(2) . ?
Al1 C15 1.969(10) 7_565 ?
Al1 C15A 1.973(10) 7_565 ?
Al1 C14 2.080(4) 7_565 ?
Al1 La1 3.4380(9) . ?
La1 C2_2 2.768(4) 7_565 ?
La1 C3_2 2.773(4) 7_565 ?
La1 C5_2 2.777(5) 7_565 ?
La1 C4_2 2.778(5) 7_565 ?
La1 C1_2 2.781(5) 7_565 ?
La1 H16C 2.65(3) . ?
