#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:35:40 +0300 (Fri, 05 May 2023) $
#$Revision: 283123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131523.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_7131523
loop_
_publ_author_name
'Moinet, Eric C.'
'Tardif, Olivier'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Triisobutylaluminium-promoted formation of lanthanide hydrides.
;
_journal_issue                   35
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5261
_journal_page_last               5264
_journal_paper_doi               10.1039/d3cc01330h
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C34 H82 Al2 La N Si2'
_chemical_formula_weight         754.05
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-16 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                93.848(2)
_cell_angle_beta                 102.114(2)
_cell_angle_gamma                92.747(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3044(10)
_cell_length_b                   11.6057(12)
_cell_length_c                   21.098(2)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.72
_cell_measurement_theta_min      2.243
_cell_volume                     2218.0(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX3 v2019.11-0'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.1216
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            92155
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.138
_diffrn_reflns_theta_min         2.089
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       column
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.081
_refine_diff_density_max         1.140
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         9764
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0420
_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)+(0.0399P)²+1.1519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7745
_reflns_number_total             9764
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01330h2.cif
_cod_data_source_block           1-La_mo_em166a_0m_Neu
_cod_depositor_comments
'Adding full bibliography for 7131521--7131525.cif.'
_cod_database_code               7131523
_shelx_shelxl_version_number     2018/3
_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   0.786
_shelx_estimated_absorpt_t_max   0.918
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 C 0.5907(4) 0.2870(3) 0.63735(17) 0.0279(8) Uani 1 1 d . . . . .
H1A H 0.611(3) 0.364(3) 0.6660(16) 0.019(9) Uiso 1 1 d . . . . .
H1B H 0.638(4) 0.224(3) 0.6666(17) 0.025(9) Uiso 1 1 d . . . . .
C2 C 0.6843(4) 0.2992(4) 0.58501(17) 0.0337(9) Uani 1 1 d . . . . .
H2A H 0.628288 0.343705 0.549993 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8311(4) 0.3662(5) 0.6132(2) 0.0547(13) Uani 1 1 d . . . . .
H3A H 0.886549 0.374051 0.578812 0.082 Uiso 1 1 calc R U . . .
H3B H 0.887931 0.324492 0.647901 0.082 Uiso 1 1 calc R U . . .
H3C H 0.813417 0.443195 0.630872 0.082 Uiso 1 1 calc R U . . .
C4 C 0.7080(4) 0.1814(4) 0.55446(19) 0.0436(11) Uani 1 1 d . . . . .
H4A H 0.612500 0.142529 0.533299 0.065 Uiso 1 1 calc R U . . .
H4B H 0.758383 0.134584 0.588256 0.065 Uiso 1 1 calc R U . . .
H4C H 0.768347 0.191175 0.522076 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2908(4) 0.1325(3) 0.65102(18) 0.0238(7) Uani 1 1 d . . . . .
H5A H 0.216(4) 0.098(3) 0.6175(17) 0.020(9) Uiso 1 1 d . . . . .
H5B H 0.231(4) 0.163(3) 0.6815(17) 0.027(9) Uiso 1 1 d . . . . .
C6 C 0.4444(4) -0.0313(3) 0.62456(19) 0.0376(9) Uani 1 1 d . . . . .
H6A H 0.363501 -0.066041 0.590074 0.056 Uiso 1 1 calc R U . . .
H6B H 0.505522 -0.092244 0.643296 0.056 Uiso 1 1 calc R U . . .
H6C H 0.504651 0.023791 0.606334 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3816(4) 0.0316(3) 0.67747(18) 0.0267(8) Uani 1 1 d . . . . .
H7 H 0.466810 0.065637 0.711832 0.032 Uiso 1 1 calc R U . . .
C8 C 0.2940(4) -0.0536(3) 0.70912(18) 0.0340(9) Uani 1 1 d . . . . .
H8A H 0.211340 -0.090575 0.676285 0.051 Uiso 1 1 calc R U . . .
H8B H 0.256198 -0.012064 0.743573 0.051 Uiso 1 1 calc R U . . .
H8C H 0.358088 -0.112756 0.727824 0.051 Uiso 1 1 calc R U . . .
C9 C 0.2683(4) 0.3989(3) 0.61738(17) 0.0254(8) Uani 1 1 d . . . . .
H9A H 0.160691 0.380221 0.608719 0.031 Uiso 1 1 calc R U . . .
H9AB H 0.301800 0.421750 0.664446 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2985(4) 0.5030(3) 0.57891(18) 0.0303(8) Uani 1 1 d . . . . .
H10 H 0.301215 0.472505 0.533734 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4460(5) 0.5672(4) 0.6084(3) 0.0578(13) Uani 1 1 d . . . . .
H11A H 0.525545 0.516077 0.605197 0.087 Uiso 1 1 calc R U . . .
H11B H 0.450069 0.591097 0.654168 0.087 Uiso 1 1 calc R U . . .
H11C H 0.457722 0.635666 0.584726 0.087 Uiso 1 1 calc R U . . .
C12 C 0.1775(5) 0.5876(4) 0.5742(2) 0.0505(12) Uani 1 1 d . . . . .
H12A H 0.197025 0.649391 0.547133 0.076 Uiso 1 1 calc R U . . .
H12B H 0.175281 0.621224 0.617872 0.076 Uiso 1 1 calc R U . . .
H12C H 0.082281 0.546712 0.554730 0.076 Uiso 1 1 calc R U . . .
C13 C 0.3243(4) 0.2149(3) 0.50061(16) 0.0277(8) Uani 1 1 d . . . . .
H13A H 0.396729 0.259671 0.482122 0.033 Uiso 1 1 calc R U . . .
H13B H 0.341462 0.132058 0.493250 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1698(4) 0.2350(3) 0.46151(17) 0.0282(8) Uani 1 1 d . . . . .
H14 H 0.141938 0.312150 0.477497 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1663(4) 0.2379(4) 0.38944(18) 0.0428(11) Uani 1 1 d . . . . .
H15C H 0.194973 0.163691 0.372634 0.064 Uiso 1 1 calc R U . . .
H15D H 0.235154 0.300239 0.382767 0.064 Uiso 1 1 calc R U . . .
H15E H 0.066461 0.251768 0.366362 0.064 Uiso 1 1 calc R U . . .
C16 C 0.0571(4) 0.1447(4) 0.4725(2) 0.0425(10) Uani 1 1 d . . . . .
H16A H -0.039254 0.157013 0.445318 0.064 Uiso 1 1 calc R U . . .
H16B H 0.050774 0.150910 0.518378 0.064 Uiso 1 1 calc R U . . .
H16C H 0.086622 0.067463 0.460934 0.064 Uiso 1 1 calc R U . . .
C17 C 0.4784(4) 0.1764(3) 0.85535(17) 0.0251(8) Uani 1 1 d . . . . .
H17A H 0.397(3) 0.143(3) 0.8189(15) 0.012(8) Uiso 1 1 d . . . . .
H17B H 0.460(3) 0.250(3) 0.8633(16) 0.017(9) Uiso 1 1 d . . . . .
C18 C 0.4515(4) 0.1185(3) 0.91668(17) 0.0284(8) Uani 1 1 d . . . . .
H18 H 0.540476 0.137528 0.952361 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4331(5) -0.0124(3) 0.9036(2) 0.0396(10) Uani 1 1 d . . . . .
H19A H 0.344014 -0.033530 0.870060 0.059 Uiso 1 1 calc R U . . .
H19B H 0.424558 -0.047583 0.943733 0.059 Uiso 1 1 calc R U . . .
H19C H 0.519043 -0.040401 0.888722 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3196(5) 0.1626(4) 0.9401(2) 0.0519(13) Uani 1 1 d . . . . .
H20A H 0.230390 0.143904 0.906184 0.078 Uiso 1 1 calc R U . . .
H20B H 0.333509 0.246682 0.949745 0.078 Uiso 1 1 calc R U . . .
H20C H 0.309461 0.125785 0.979535 0.078 Uiso 1 1 calc R U . . .
C21 C 0.7471(4) 0.0045(3) 0.82455(18) 0.0284(8) Uani 1 1 d . . . . .
H21A H 0.754774 -0.039287 0.863689 0.034 Uiso 1 1 calc R U . . .
H21B H 0.664843 -0.033440 0.790952 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8911(4) -0.0076(3) 0.79940(19) 0.0329(9) Uani 1 1 d . . . . .
H22 H 0.973023 0.036281 0.831573 0.039 Uiso 1 1 calc R U . . .
C23 C 0.8790(4) 0.0452(3) 0.7341(2) 0.0381(10) Uani 1 1 d . . . . .
H23A H 0.970156 0.035387 0.718587 0.057 Uiso 1 1 calc R U . . .
H23B H 0.863049 0.127789 0.739489 0.057 Uiso 1 1 calc R U . . .
H23C H 0.795863 0.006111 0.702315 0.057 Uiso 1 1 calc R U . . .
C24 C 0.9294(5) -0.1336(4) 0.7935(2) 0.0435(11) Uani 1 1 d . . . . .
H24A H 1.020371 -0.138344 0.777275 0.065 Uiso 1 1 calc R U . . .
H24B H 0.849039 -0.178830 0.763209 0.065 Uiso 1 1 calc R U . . .
H24C H 0.943452 -0.164634 0.836314 0.065 Uiso 1 1 calc R U . . .
C29 C 0.7091(4) 0.5202(3) 0.7975(2) 0.0370(9) Uani 1 1 d . . . . .
H29A H 0.729741 0.438874 0.802509 0.055 Uiso 1 1 calc R U . . .
H29B H 0.795528 0.569852 0.819791 0.055 Uiso 1 1 calc R U . . .
H29C H 0.686568 0.533580 0.751194 0.055 Uiso 1 1 calc R U . . .
C30 C 0.6002(5) 0.5399(5) 0.9233(2) 0.0599(14) Uani 1 1 d . . . . .
H30A H 0.609602 0.457992 0.930978 0.090 Uiso 1 1 calc R U . . .
H30B H 0.524141 0.570467 0.944417 0.090 Uiso 1 1 calc R U . . .
H30C H 0.694499 0.583287 0.941319 0.090 Uiso 1 1 calc R U . . .
C31 C 0.5109(5) 0.7079(4) 0.8198(3) 0.0633(15) Uani 1 1 d . . . . .
H31A H 0.486148 0.716414 0.772910 0.095 Uiso 1 1 calc R U . . .
H31B H 0.598838 0.757751 0.839801 0.095 Uiso 1 1 calc R U . . .
H31C H 0.428318 0.730204 0.839134 0.095 Uiso 1 1 calc R U . . .
C32 C 0.2095(5) 0.4978(4) 0.89369(19) 0.0407(10) Uani 1 1 d . . . . .
H32A H 0.246468 0.577340 0.909440 0.061 Uiso 1 1 calc R U . . .
H32B H 0.268592 0.443565 0.920069 0.061 Uiso 1 1 calc R U . . .
H32C H 0.106413 0.486739 0.897100 0.061 Uiso 1 1 calc R U . . .
C33 C 0.1229(4) 0.5846(4) 0.7601(2) 0.0411(10) Uani 1 1 d . . . . .
H33A H 0.115826 0.565982 0.713507 0.062 Uiso 1 1 calc R U . . .
H33B H 0.176707 0.659939 0.773377 0.062 Uiso 1 1 calc R U . . .
H33C H 0.023746 0.587386 0.768862 0.062 Uiso 1 1 calc R U . . .
C34 C 0.1216(4) 0.3276(3) 0.77510(18) 0.0308(8) Uani 1 1 d . . . . .
H34A H 0.122217 0.313035 0.728862 0.046 Uiso 1 1 calc R U . . .
H34B H 0.019674 0.329146 0.780553 0.046 Uiso 1 1 calc R U . . .
H34C H 0.170165 0.265889 0.799298 0.046 Uiso 1 1 calc R U . . .
N1 N 0.4012(3) 0.4604(2) 0.79668(13) 0.0243(6) Uani 1 1 d . . . . .
Al1 Al 0.36821(11) 0.25494(9) 0.59547(5) 0.0225(2) Uani 1 1 d . . . . .
Al2 Al 0.69354(11) 0.16300(9) 0.84701(5) 0.0250(2) Uani 1 1 d . . . . .
Si1 Si 0.54733(12) 0.55505(9) 0.83394(5) 0.0315(2) Uani 1 1 d . . . . .
Si2 Si 0.22300(11) 0.47092(9) 0.80695(5) 0.0261(2) Uani 1 1 d . . . . .
La1 La 0.45165(2) 0.29679(2) 0.74197(2) 0.02133(7) Uani 1 1 d . . . . .
H2 H 0.674(3) 0.239(3) 0.7825(15) 0.016(8) Uiso 1 1 d . . . . .
C25 C 0.829(3) 0.259(2) 0.9233(7) 0.029(4) Uani 0.518(13) 1 d . . P A 1
H25A H 0.889946 0.315409 0.905308 0.034 Uiso 0.518(13) 1 calc R U P A 1
H25B H 0.766682 0.303977 0.947229 0.034 Uiso 0.518(13) 1 calc R U P A 1
C26 C 0.9326(9) 0.1930(7) 0.9723(4) 0.025(2) Uani 0.518(13) 1 d . . P A 1
H26 H 0.992004 0.151719 0.944576 0.031 Uiso 0.518(13) 1 calc R U P A 1
C27 C 1.0477(10) 0.2760(9) 1.0174(5) 0.031(2) Uani 0.518(13) 1 d . . P A 1
H27A H 1.101868 0.321293 0.991409 0.046 Uiso 0.518(13) 1 calc R U P A 1
H27B H 1.116477 0.231723 1.046531 0.046 Uiso 0.518(13) 1 calc R U P A 1
H27C H 0.998571 0.328307 1.043207 0.046 Uiso 0.518(13) 1 calc R U P A 1
C28 C 0.8876(15) 0.1193(11) 0.9978(7) 0.038(3) Uani 0.518(13) 1 d . . P A 1
H28A H 0.948828 0.053063 0.996829 0.056 Uiso 0.518(13) 1 calc R U P A 1
H28B H 0.786068 0.095946 0.975326 0.056 Uiso 0.518(13) 1 calc R U P A 1
H28C H 0.889356 0.145888 1.043067 0.056 Uiso 0.518(13) 1 calc R U P A 1
C25A C 0.844(3) 0.255(2) 0.9078(8) 0.029(4) Uani 0.482(13) 1 d . . P A 2
H25C H 0.938527 0.241316 0.894716 0.035 Uiso 0.482(13) 1 calc R U P A 2
H25D H 0.824821 0.336882 0.901557 0.035 Uiso 0.482(13) 1 calc R U P A 2
C26A C 0.8692(11) 0.2410(9) 0.9809(4) 0.032(2) Uani 0.482(13) 1 d . . P A 2
H26A H 0.785224 0.283648 0.991428 0.039 Uiso 0.482(13) 1 calc R U P A 2
C27A C 0.9993(12) 0.3189(11) 1.0211(5) 0.039(3) Uani 0.482(13) 1 d . . P A 2
H27D H 1.090007 0.299461 1.007358 0.058 Uiso 0.482(13) 1 calc R U P A 2
H27E H 1.009387 0.306685 1.067335 0.058 Uiso 0.482(13) 1 calc R U P A 2
H27F H 0.981315 0.400094 1.014335 0.058 Uiso 0.482(13) 1 calc R U P A 2
C28A C 0.8431(19) 0.1207(15) 1.0129(8) 0.054(4) Uani 0.482(13) 1 d . . P A 2
H28D H 0.798409 0.060861 0.978461 0.080 Uiso 0.482(13) 1 calc R U P A 2
H28E H 0.777257 0.132038 1.043154 0.080 Uiso 0.482(13) 1 calc R U P A 2
H28F H 0.937729 0.096408 1.036407 0.080 Uiso 0.482(13) 1 calc R U P A 2
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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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 C1 Al1 111.6(2) . . ?
C2 C1 La1 170.5(3) . . ?
Al1 C1 La1 75.42(11) . . ?
C2 C1 H1A 105.1(19) . . ?
Al1 C1 H1A 111.9(18) . . ?
La1 C1 H1A 65.7(18) . . ?
C2 C1 H1B 105.9(19) . . ?
Al1 C1 H1B 115.5(19) . . ?
La1 C1 H1B 75.4(19) . . ?
H1A C1 H1B 106(3) . . ?
C4 C2 C3 110.7(3) . . ?
C4 C2 C1 110.9(3) . . ?
C3 C2 C1 111.4(3) . . ?
C4 C2 H2A 107.9 . . ?
C3 C2 H2A 107.9 . . ?
C1 C2 H2A 107.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 Al1 122.7(2) . . ?
C7 C5 La1 94.4(2) . . ?
Al1 C5 La1 75.80(11) . . ?
C7 C5 H5A 105(2) . . ?
Al1 C5 H5A 96(2) . . ?
La1 C5 H5A 160(2) . . ?
C7 C5 H5B 112(2) . . ?
Al1 C5 H5B 115(2) . . ?
La1 C5 H5B 69(2) . . ?
H5A C5 H5B 100(3) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C6 C7 C8 110.5(3) . . ?
C6 C7 C5 111.4(3) . . ?
C8 C7 C5 112.5(3) . . ?
C6 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C5 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Al1 114.2(2) . . ?
C10 C9 H9A 108.7 . . ?
Al1 C9 H9A 108.7 . . ?
C10 C9 H9AB 108.7 . . ?
Al1 C9 H9AB 108.7 . . ?
H9A C9 H9AB 107.6 . . ?
C11 C10 C12 109.2(4) . . ?
C11 C10 C9 112.0(3) . . ?
C12 C10 C9 111.9(3) . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C9 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Al1 118.2(2) . . ?
C14 C13 H13A 107.8 . . ?
Al1 C13 H13A 107.8 . . ?
C14 C13 H13B 107.8 . . ?
Al1 C13 H13B 107.8 . . ?
H13A C13 H13B 107.1 . . ?
C16 C14 C15 110.3(3) . . ?
C16 C14 C13 111.1(3) . . ?
C15 C14 C13 112.0(3) . . ?
C16 C14 H14 107.7 . . ?
C15 C14 H14 107.7 . . ?
C13 C14 H14 107.7 . . ?
C14 C15 H15C 109.5 . . ?
C14 C15 H15D 109.5 . . ?
H15C C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
H15C C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Al2 110.3(2) . . ?
C18 C17 La1 165.2(2) . . ?
Al2 C17 La1 84.49(12) . . ?
C18 C17 H17A 105.3(18) . . ?
Al2 C17 H17A 119.0(17) . . ?
La1 C17 H17A 66.6(18) . . ?
C18 C17 H17B 103(2) . . ?
Al2 C17 H17B 111(2) . . ?
La1 C17 H17B 69(2) . . ?
H17A C17 H17B 107(3) . . ?
C20 C18 C19 109.9(3) . . ?
C20 C18 C17 112.6(3) . . ?
C19 C18 C17 110.6(3) . . ?
C20 C18 H18 107.8 . . ?
C19 C18 H18 107.8 . . ?
C17 C18 H18 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Al2 117.5(3) . . ?
C22 C21 H21A 107.9 . . ?
Al2 C21 H21A 107.9 . . ?
C22 C21 H21B 107.9 . . ?
Al2 C21 H21B 107.9 . . ?
H21A C21 H21B 107.2 . . ?
C24 C22 C23 110.4(3) . . ?
C24 C22 C21 111.5(3) . . ?
C23 C22 C21 110.7(3) . . ?
C24 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C21 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 N1 Si2 124.48(17) . . ?
Si1 N1 La1 117.65(14) . . ?
Si2 N1 La1 117.27(15) . . ?
C13 Al1 C9 110.82(15) . . ?
C13 Al1 C1 114.63(15) . . ?
C9 Al1 C1 106.32(16) . . ?
C13 Al1 C5 115.64(16) . . ?
C9 Al1 C5 103.07(14) . . ?
C1 Al1 C5 105.32(15) . . ?
C13 Al1 La1 174.76(11) . . ?
C9 Al1 La1 74.42(10) . . ?
C1 Al1 La1 62.89(10) . . ?
C5 Al1 La1 62.00(11) . . ?
C25A Al2 C21 114.5(7) . . ?
C21 Al2 C25 118.1(6) . . ?
C25A Al2 C17 118.2(7) . . ?
C21 Al2 C17 115.21(16) . . ?
C25 Al2 C17 109.0(6) . . ?
C25A Al2 La1 118.6(7) . . ?
C21 Al2 La1 120.80(11) . . ?
C25 Al2 La1 119.0(6) . . ?
C17 Al2 La1 57.54(10) . . ?
C25A Al2 H2 101.5(12) . . ?
C21 Al2 H2 110.1(11) . . ?
C25 Al2 H2 108.0(12) . . ?
C17 Al2 H2 93.7(10) . . ?
La1 Al2 H2 36.2(10) . . ?
N1 Si1 C31 112.53(19) . . ?
N1 Si1 C30 111.79(18) . . ?
C31 Si1 C30 109.4(3) . . ?
N1 Si1 C29 107.92(16) . . ?
C31 Si1 C29 106.9(2) . . ?
C30 Si1 C29 108.1(2) . . ?
N1 Si1 La1 35.97(9) . . ?
C31 Si1 La1 134.13(19) . . ?
C30 Si1 La1 113.89(18) . . ?
C29 Si1 La1 73.54(13) . . ?
N1 Si2 C32 113.63(17) . . ?
N1 Si2 C33 113.55(17) . . ?
C32 Si2 C33 107.83(19) . . ?
N1 Si2 C34 106.60(15) . . ?
C32 Si2 C34 107.62(18) . . ?
C33 Si2 C34 107.27(19) . . ?
N1 Si2 La1 36.16(10) . . ?
C32 Si2 La1 128.99(14) . . ?
C33 Si2 La1 121.59(14) . . ?
C34 Si2 La1 70.64(11) . . ?
N1 La1 C5 135.56(10) . . ?
N1 La1 C1 126.12(11) . . ?
C5 La1 C1 73.66(11) . . ?
N1 La1 C17 90.75(10) . . ?
C5 La1 C17 100.35(11) . . ?
C1 La1 C17 133.80(11) . . ?
N1 La1 Al1 123.02(7) . . ?
C5 La1 Al1 42.20(8) . . ?
C1 La1 Al1 41.69(8) . . ?
C17 La1 Al1 140.79(8) . . ?
N1 La1 Al2 106.69(7) . . ?
C5 La1 Al2 108.29(7) . . ?
C1 La1 Al2 99.12(8) . . ?
C17 La1 Al2 37.97(8) . . ?
Al1 La1 Al2 128.55(3) . . ?
N1 La1 Si2 26.57(7) . . ?
C5 La1 Si2 110.72(7) . . ?
C1 La1 Si2 138.95(8) . . ?
C17 La1 Si2 86.68(8) . . ?
Al1 La1 Si2 114.10(3) . . ?
Al2 La1 Si2 116.41(3) . . ?
N1 La1 Si1 26.38(7) . . ?
C5 La1 Si1 159.80(7) . . ?
C1 La1 Si1 110.27(9) . . ?
C17 La1 Si1 90.88(8) . . ?
Al1 La1 Si1 128.30(3) . . ?
Al2 La1 Si1 90.91(3) . . ?
Si2 La1 Si1 52.80(3) . . ?
N1 La1 H1A 105.6(8) . . ?
C5 La1 H1A 93.8(8) . . ?
C1 La1 H1A 21.8(8) . . ?
C17 La1 H1A 139.0(7) . . ?
Al1 La1 H1A 56.0(7) . . ?
Al2 La1 H1A 101.1(7) . . ?
Si2 La1 H1A 123.7(8) . . ?
Si1 La1 H1A 88.5(8) . . ?
N1 La1 H5B 117.0(8) . . ?
C5 La1 H5B 21.2(8) . . ?
C1 La1 H5B 93.4(8) . . ?
C17 La1 H5B 92.2(8) . . ?
Al1 La1 H5B 56.5(8) . . ?
Al2 La1 H5B 113.2(8) . . ?
Si2 La1 H5B 90.9(8) . . ?
Si1 La1 H5B 143.3(8) . . ?
H1A La1 H5B 111.9(11) . . ?
N1 La1 H17A 100.4(7) . . ?
C5 La1 H17A 80.7(7) . . ?
C1 La1 H17A 132.3(7) . . ?
C17 La1 H17A 20.7(7) . . ?
Al1 La1 H17A 122.5(7) . . ?
Al2 La1 H17A 52.2(7) . . ?
Si2 La1 H17A 87.6(7) . . ?
Si1 La1 H17A 107.6(7) . . ?
H1A La1 H17A 147.6(10) . . ?
H5B La1 H17A 71.5(11) . . ?
N1 La1 H17B 72.4(8) . . ?
C5 La1 H17B 113.7(7) . . ?
C1 La1 H17B 147.3(7) . . ?
C17 La1 H17B 18.4(7) . . ?
Al1 La1 H17B 155.9(7) . . ?
Al2 La1 H17B 48.2(7) . . ?
Si2 La1 H17B 70.6(7) . . ?
Si1 La1 H17B 74.2(8) . . ?
H1A La1 H17B 143.0(10) . . ?
H5B La1 H17B 100.9(11) . . ?
H17A La1 H17B 33.7(10) . . ?
N1 La1 H2 112.4(8) . . ?
C5 La1 H2 111.1(8) . . ?
C1 La1 H2 75.4(8) . . ?
C17 La1 H2 64.1(8) . . ?
Al1 La1 H2 112.1(8) . . ?
Al2 La1 H2 26.1(8) . . ?
Si2 La1 H2 132.2(8) . . ?
Si1 La1 H2 88.9(8) . . ?
H1A La1 H2 75.0(11) . . ?
H5B La1 H2 125.0(11) . . ?
H17A La1 H2 77.4(10) . . ?
H17B La1 H2 72.3(11) . . ?
C26 C25 Al2 117.0(14) . . ?
C26 C25 H25A 108.0 . . ?
Al2 C25 H25A 108.0 . . ?
C26 C25 H25B 108.0 . . ?
Al2 C25 H25B 108.0 . . ?
H25A C25 H25B 107.3 . . ?
C28 C26 C27 114.1(10) . . ?
C28 C26 C25 120.9(13) . . ?
C27 C26 C25 110.7(11) . . ?
C28 C26 H26 102.8 . . ?
C27 C26 H26 102.8 . . ?
C25 C26 H26 102.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26A C25A Al2 121.2(16) . . ?
C26A C25A H25C 107.0 . . ?
Al2 C25A H25C 107.0 . . ?
C26A C25A H25D 107.0 . . ?
Al2 C25A H25D 107.0 . . ?
H25C C25A H25D 106.8 . . ?
C25A C26A C27A 113.2(13) . . ?
C25A C26A C28A 124.9(14) . . ?
C27A C26A C28A 113.2(10) . . ?
C25A C26A H26A 99.9 . . ?
C27A C26A H26A 99.9 . . ?
C28A C26A H26A 99.9 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
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 C2 1.552(5) . ?
C1 Al1 2.078(4) . ?
C1 La1 2.782(4) . ?
C1 H1A 1.03(3) . ?
C1 H1B 1.04(3) . ?
C2 C4 1.517(6) . ?
C2 C3 1.523(5) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.543(5) . ?
C5 Al1 2.096(4) . ?
C5 La1 2.755(4) . ?
C5 H5A 0.93(3) . ?
C5 H5B 1.00(4) . ?
C6 C7 1.525(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.526(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.547(5) . ?
C9 Al1 2.024(4) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C11 1.518(6) . ?
C10 C12 1.521(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.537(4) . ?
C13 Al1 1.975(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C16 1.511(5) . ?
C14 C15 1.517(5) . ?
C14 H14 1.0000 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.557(5) . ?
C17 Al2 2.058(4) . ?
C17 La1 2.823(4) . ?
C17 H17A 1.00(3) . ?
C17 H17B 0.89(3) . ?
C18 C20 1.514(5) . ?
C18 C19 1.520(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.550(5) . ?
C21 Al2 1.982(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.525(5) . ?
C22 C23 1.530(5) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 Si1 1.877(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si1 1.868(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si1 1.854(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Si2 1.867(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si2 1.868(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si2 1.882(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N1 Si1 1.722(3) . ?
N1 Si2 1.725(3) . ?
N1 La1 2.276(3) . ?
Al1 La1 3.0243(11) . ?
Al2 C25A 1.91(3) . ?
Al2 C25 2.05(2) . ?
Al2 La1 3.3303(10) . ?
Al2 H2 1.66(3) . ?
Si1 La1 3.4322(11) . ?
Si2 La1 3.4285(10) . ?
La1 H1A 2.54(3) . ?
La1 H5B 2.57(3) . ?
La1 H17A 2.59(3) . ?
La1 H17B 2.64(3) . ?
La1 H2 2.22(3) . ?
C25 C26 1.53(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C28 1.149(13) . ?
C26 C27 1.527(11) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25A C26A 1.532(18) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.537(13) . ?
C26A C28A 1.621(17) . ?
C26A H26A 1.0000 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
