#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:35:40 +0300 (Fri, 05 May 2023) $
#$Revision: 283123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131522.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_7131522
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 N Nd Si2'
_chemical_formula_weight         759.38
_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                94.846(2)
_cell_angle_beta                 101.606(2)
_cell_angle_gamma                92.456(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3385(14)
_cell_length_b                   11.4915(17)
_cell_length_c                   20.898(3)
_cell_measurement_reflns_used    7545
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.52
_cell_measurement_theta_min      2.129
_cell_volume                     2184.8(6)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1151
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57683
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.806
_diffrn_reflns_theta_max         24.806
_diffrn_reflns_theta_min         2.124
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       needle
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   0.7451
_exptl_transmission_factor_min   0.6655
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7459
_refine_ls_number_restraints     721
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0462P)²+6.2472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5641
_reflns_number_total             7459
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01330h2.cif
_cod_data_source_block           1-Nd_mo_EM101_2_0m
_cod_depositor_comments
'Adding full bibliography for 7131521--7131525.cif.'
_cod_database_code               7131522
_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   0.797
_shelx_estimated_absorpt_t_max   0.948
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
C5 C 0.2936(6) 0.1324(5) 0.6537(3) 0.0421(14) Uani 1 1 d . . . . .
H5A H 0.272013 0.174884 0.693540 0.051 Uiso 1 1 calc R U . . .
H5B H 0.198628 0.098057 0.627452 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3840(7) 0.0291(5) 0.6767(3) 0.0425(15) Uani 1 1 d . . . . .
H6 H 0.467659 0.060995 0.712564 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4472(9) -0.0288(6) 0.6218(4) 0.067(2) Uani 1 1 d . . . . .
H7A H 0.367582 -0.055451 0.584481 0.100 Uiso 1 1 calc R U . . .
H7B H 0.500798 -0.095932 0.637161 0.100 Uiso 1 1 calc R U . . .
H7C H 0.514043 0.027568 0.608036 0.100 Uiso 1 1 calc R U . . .
C8 C 0.2949(8) -0.0608(5) 0.7045(3) 0.0542(17) Uani 1 1 d . . . . .
H8A H 0.215621 -0.097218 0.669614 0.081 Uiso 1 1 calc R U . . .
H8B H 0.253211 -0.021995 0.739558 0.081 Uiso 1 1 calc R U . . .
H8C H 0.358564 -0.121002 0.722341 0.081 Uiso 1 1 calc R U . . .
C9 C 0.2587(7) 0.4003(5) 0.6222(3) 0.0463(16) Uani 1 1 d . . . . .
H9A H 0.151682 0.381141 0.611435 0.056 Uiso 0.569(5) 1 calc R U P A 1
H9B H 0.288257 0.426054 0.669597 0.056 Uiso 0.569(5) 1 calc R U P A 1
H9C H 0.165408 0.369088 0.631554 0.056 Uiso 0.431(5) 1 calc R U P A 2
H9D H 0.316438 0.437837 0.664387 0.056 Uiso 0.431(5) 1 calc R U P A 2
C13 C 0.3351(7) 0.2105(6) 0.5052(3) 0.0529(16) Uani 1 1 d . . . . .
H13A H 0.410544 0.253044 0.487376 0.064 Uiso 1 1 calc R U . . .
H13B H 0.352683 0.126189 0.499884 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1851(7) 0.2287(6) 0.4626(3) 0.0535(16) Uani 1 1 d . . . . .
H14 H 0.163185 0.312312 0.471116 0.064 Uiso 1 1 calc R U . . .
C15 C 0.0647(8) 0.1521(7) 0.4811(4) 0.070(2) Uani 1 1 d . . . . .
H15A H -0.028371 0.159742 0.450710 0.105 Uiso 1 1 calc R U . . .
H15B H 0.055018 0.177312 0.525973 0.105 Uiso 1 1 calc R U . . .
H15C H 0.090142 0.070256 0.478589 0.105 Uiso 1 1 calc R U . . .
C16 C 0.1841(9) 0.2049(9) 0.3899(4) 0.088(3) Uani 1 1 d . . . . .
H16A H 0.090029 0.224976 0.364248 0.132 Uiso 1 1 calc R U . . .
H16B H 0.198085 0.121902 0.379658 0.132 Uiso 1 1 calc R U . . .
H16C H 0.263571 0.252613 0.378772 0.132 Uiso 1 1 calc R U . . .
C17 C 0.4695(7) 0.1681(5) 0.8551(3) 0.0517(16) Uani 1 1 d . . . . .
H17A H 0.445330 0.250945 0.860097 0.062 Uiso 1 1 calc R U . . .
H17B H 0.405799 0.129771 0.814478 0.062 Uiso 1 1 calc R U . . .
C18 C 0.4429(8) 0.1072(7) 0.9140(4) 0.0623(19) Uani 1 1 d . . . . .
H18 H 0.531743 0.123103 0.949934 0.075 Uiso 1 1 calc R U . . .
C19 C 0.4201(10) -0.0246(7) 0.8967(5) 0.090(3) Uani 1 1 d . . . . .
H19A H 0.327304 -0.042790 0.865228 0.135 Uiso 1 1 calc R U . . .
H19B H 0.417542 -0.063159 0.936624 0.135 Uiso 1 1 calc R U . . .
H19C H 0.500895 -0.052804 0.877321 0.135 Uiso 1 1 calc R U . . .
C20 C 0.3121(10) 0.1489(9) 0.9398(5) 0.096(3) Uani 1 1 d . . . . .
H20A H 0.225010 0.139685 0.904278 0.144 Uiso 1 1 calc R U . . .
H20B H 0.330339 0.231563 0.956602 0.144 Uiso 1 1 calc R U . . .
H20C H 0.296221 0.102496 0.975282 0.144 Uiso 1 1 calc R U . . .
C25 C 0.7453(7) 0.0006(6) 0.8260(4) 0.0585(19) Uani 1 1 d . . . . .
H25A H 0.739006 -0.046839 0.862879 0.070 Uiso 1 1 calc R U . . .
H25B H 0.673330 -0.035470 0.787253 0.070 Uiso 1 1 calc R U . . .
C26 C 0.8985(7) -0.0082(6) 0.8110(4) 0.0554(17) Uani 1 1 d . . . . .
H26A H 0.966311 0.023326 0.852848 0.066 Uiso 0.569(5) 1 calc R U P A 1
H26B H 0.973376 0.035773 0.846866 0.066 Uiso 0.431(5) 1 calc R U P A 2
C27 C 0.9381(8) -0.1340(6) 0.8001(4) 0.066(2) Uani 1 1 d . . . . .
H27A H 0.868774 -0.174020 0.762344 0.099 Uiso 1 1 calc R U . . .
H27B H 0.933657 -0.174097 0.839290 0.099 Uiso 1 1 calc R U . . .
H27C H 1.037511 -0.135269 0.791577 0.099 Uiso 1 1 calc R U . . .
C32 C 0.7552(9) 0.5151(6) 0.8064(4) 0.076(2) Uani 1 1 d . . . . .
H32A H 0.788087 0.441185 0.822743 0.091 Uiso 0.569(5) 1 calc R U P A 1
H32B H 0.829227 0.578341 0.825177 0.091 Uiso 0.569(5) 1 calc R U P A 1
H32C H 0.740828 0.508406 0.758479 0.091 Uiso 0.569(5) 1 calc R U P A 1
H32D H 0.732742 0.454151 0.769510 0.091 Uiso 0.431(5) 1 calc R U P A 2
H32E H 0.796069 0.479800 0.846724 0.091 Uiso 0.431(5) 1 calc R U P A 2
H32F H 0.826583 0.573791 0.797994 0.091 Uiso 0.431(5) 1 calc R U P A 2
N1 N 0.4409(6) 0.4624(4) 0.8005(3) 0.0489(13) Uani 1 1 d . . . . .
Al1 Al 0.36668(19) 0.25916(16) 0.59939(10) 0.0436(5) Uani 1 1 d . . . . .
Al2 Al 0.6854(2) 0.15895(17) 0.84874(13) 0.0624(6) Uani 1 1 d . . . . .
H2 H 0.672(5) 0.235(4) 0.786(2) 0.033(14) Uiso 1 1 d . . . . .
Nd1 Nd 0.45467(4) 0.29122(3) 0.74623(2) 0.04617(14) Uani 1 1 d . . . . .
C1 C 0.5804(15) 0.3117(18) 0.6502(7) 0.050(2) Uani 0.569(5) 1 d . U P A 1
H1A H 0.580872 0.386786 0.677244 0.060 Uiso 0.569(5) 1 calc R U P A 1
H1B H 0.619506 0.252038 0.679536 0.060 Uiso 0.569(5) 1 calc R U P A 1
C2 C 0.6784(10) 0.3262(12) 0.5963(6) 0.053(2) Uani 0.569(5) 1 d . U P A 1
H2A H 0.618173 0.362288 0.558819 0.063 Uiso 0.569(5) 1 calc R U P A 1
C3 C 0.7300(16) 0.2234(16) 0.5712(8) 0.067(3) Uani 0.569(5) 1 d . U P A 1
H3A H 0.785807 0.241413 0.537930 0.101 Uiso 0.569(5) 1 calc R U P A 1
H3B H 0.646876 0.168252 0.551333 0.101 Uiso 0.569(5) 1 calc R U P A 1
H3C H 0.793433 0.188387 0.606843 0.101 Uiso 0.569(5) 1 calc R U P A 1
C4 C 0.8134(11) 0.4107(14) 0.6257(7) 0.071(3) Uani 0.569(5) 1 d . U P A 1
H4A H 0.884793 0.404665 0.597231 0.107 Uiso 0.569(5) 1 calc R U P A 1
H4B H 0.858123 0.389859 0.669470 0.107 Uiso 0.569(5) 1 calc R U P A 1
H4C H 0.782736 0.491117 0.629022 0.107 Uiso 0.569(5) 1 calc R U P A 1
C10 C 0.303(2) 0.5057(13) 0.5778(7) 0.053(3) Uani 0.569(5) 1 d . . P A 1
H10 H 0.317976 0.471068 0.534402 0.063 Uiso 0.569(5) 1 calc R U P A 1
C11 C 0.1747(17) 0.5840(15) 0.5684(10) 0.085(5) Uani 0.569(5) 1 d . . P A 1
H11A H 0.197208 0.649615 0.544256 0.127 Uiso 0.569(5) 1 calc R U P A 1
H11B H 0.157527 0.614081 0.611322 0.127 Uiso 0.569(5) 1 calc R U P A 1
H11C H 0.086721 0.538888 0.543474 0.127 Uiso 0.569(5) 1 calc R U P A 1
C12 C 0.4369(16) 0.5768(12) 0.6141(9) 0.078(5) Uani 0.569(5) 1 d . . P A 1
H12A H 0.518457 0.525763 0.623500 0.117 Uiso 0.569(5) 1 calc R U P A 1
H12B H 0.418323 0.613907 0.655349 0.117 Uiso 0.569(5) 1 calc R U P A 1
H12C H 0.461852 0.637256 0.587083 0.117 Uiso 0.569(5) 1 calc R U P A 1
C21 C 0.8402(12) 0.2562(9) 0.9097(6) 0.048(2) Uani 0.569(5) 1 d . U P A 1
H21A H 0.915506 0.276844 0.884652 0.058 Uiso 0.569(5) 1 calc R U P A 1
H21B H 0.796746 0.329996 0.921601 0.058 Uiso 0.569(5) 1 calc R U P A 1
C22 C 0.9270(17) 0.2105(15) 0.9786(8) 0.070(3) Uani 0.569(5) 1 d . U P A 1
H22 H 0.849493 0.239683 1.001514 0.084 Uiso 0.569(5) 1 calc R U P A 1
C23 C 1.0379(19) 0.2904(15) 1.0231(9) 0.083(4) Uani 0.569(5) 1 d . U P A 1
H23A H 1.108716 0.320469 0.998804 0.125 Uiso 0.569(5) 1 calc R U P A 1
H23B H 1.088891 0.248134 1.058933 0.125 Uiso 0.569(5) 1 calc R U P A 1
H23C H 0.989897 0.355877 1.041333 0.125 Uiso 0.569(5) 1 calc R U P A 1
C24 C 0.9079(19) 0.1214(14) 0.9928(8) 0.073(3) Uani 0.569(5) 1 d . U P A 1
H24A H 0.976969 0.069395 0.977421 0.109 Uiso 0.569(5) 1 calc R U P A 1
H24B H 0.807440 0.091839 0.972937 0.109 Uiso 0.569(5) 1 calc R U P A 1
H24C H 0.922429 0.124087 1.040698 0.109 Uiso 0.569(5) 1 calc R U P A 1
C28 C 0.938(2) 0.060(3) 0.7628(12) 0.074(7) Uani 0.569(5) 1 d . . P A 1
H28A H 1.043870 0.061796 0.766132 0.111 Uiso 0.569(5) 1 calc R U P A 1
H28B H 0.907867 0.140287 0.770065 0.111 Uiso 0.569(5) 1 calc R U P A 1
H28C H 0.888007 0.025966 0.719017 0.111 Uiso 0.569(5) 1 calc R U P A 1
C29 C 0.136(2) 0.3398(18) 0.7718(9) 0.052(4) Uani 0.569(5) 1 d . . P A 1
H29A H 0.134661 0.327226 0.724706 0.078 Uiso 0.569(5) 1 calc R U P A 1
H29B H 0.035940 0.346683 0.778596 0.078 Uiso 0.569(5) 1 calc R U P A 1
H29C H 0.178945 0.273527 0.793667 0.078 Uiso 0.569(5) 1 calc R U P A 1
C30 C 0.235(2) 0.4971(12) 0.8938(8) 0.080(5) Uani 0.569(5) 1 d . . P A 1
H30A H 0.132173 0.485547 0.897394 0.120 Uiso 0.569(5) 1 calc R U P A 1
H30B H 0.272093 0.576491 0.912110 0.120 Uiso 0.569(5) 1 calc R U P A 1
H30C H 0.293013 0.440117 0.918291 0.120 Uiso 0.569(5) 1 calc R U P A 1
C31 C 0.1578(17) 0.6002(12) 0.7638(9) 0.076(5) Uani 0.569(5) 1 d . . P A 1
H31A H 0.164492 0.591078 0.717476 0.114 Uiso 0.569(5) 1 calc R U P A 1
H31B H 0.207457 0.674938 0.784440 0.114 Uiso 0.569(5) 1 calc R U P A 1
H31C H 0.054602 0.599056 0.767175 0.114 Uiso 0.569(5) 1 calc R U P A 1
C33 C 0.5339(19) 0.7022(11) 0.8301(10) 0.103(6) Uani 0.569(5) 1 d . . P A 1
H33A H 0.524395 0.723426 0.785019 0.154 Uiso 0.569(5) 1 calc R U P A 1
H33B H 0.615092 0.749712 0.858820 0.154 Uiso 0.569(5) 1 calc R U P A 1
H33C H 0.442769 0.716452 0.845105 0.154 Uiso 0.569(5) 1 calc R U P A 1
C34 C 0.6149(16) 0.5172(14) 0.9220(7) 0.082(4) Uani 0.569(5) 1 d . . P A 1
H34A H 0.610162 0.432405 0.924438 0.124 Uiso 0.569(5) 1 calc R U P A 1
H34B H 0.544005 0.552613 0.945373 0.124 Uiso 0.569(5) 1 calc R U P A 1
H34C H 0.713728 0.550089 0.942337 0.124 Uiso 0.569(5) 1 calc R U P A 1
Si1 Si 0.2480(6) 0.4765(4) 0.8068(3) 0.0527(13) Uani 0.569(5) 1 d . . P A 1
Si2 Si 0.5694(6) 0.5496(5) 0.8323(3) 0.0450(12) Uani 0.569(5) 1 d . . P A 1
C1A C 0.599(2) 0.300(2) 0.6292(10) 0.061(3) Uani 0.431(5) 1 d . U P A 2
H1C H 0.620520 0.370634 0.607937 0.073 Uiso 0.431(5) 1 calc R U P A 2
H1D H 0.618657 0.323256 0.676976 0.073 Uiso 0.431(5) 1 calc R U P A 2
C2A C 0.7138(18) 0.2106(18) 0.6170(10) 0.068(3) Uani 0.431(5) 1 d . U P A 2
H2B H 0.707332 0.146243 0.645869 0.081 Uiso 0.431(5) 1 calc R U P A 2
C3A C 0.701(2) 0.1609(18) 0.5545(10) 0.057(4) Uani 0.431(5) 1 d . U P A 2
H3A1 H 0.718902 0.221262 0.526086 0.086 Uiso 0.431(5) 1 calc R U P A 2
H3A2 H 0.602617 0.123872 0.538656 0.086 Uiso 0.431(5) 1 calc R U P A 2
H3A3 H 0.773634 0.101658 0.553790 0.086 Uiso 0.431(5) 1 calc R U P A 2
C4A C 0.8603(19) 0.280(2) 0.6428(11) 0.088(4) Uani 0.431(5) 1 d . U P A 2
H4D H 0.938775 0.236880 0.628711 0.132 Uiso 0.431(5) 1 calc R U P A 2
H4E H 0.879265 0.290693 0.690839 0.132 Uiso 0.431(5) 1 calc R U P A 2
H4F H 0.856999 0.356460 0.625351 0.132 Uiso 0.431(5) 1 calc R U P A 2
C10A C 0.2212(19) 0.4933(14) 0.5817(8) 0.038(4) Uani 0.431(5) 1 d . . P A 2
H10A H 0.151153 0.457225 0.541588 0.045 Uiso 0.431(5) 1 calc R U P A 2
C11A C 0.362(2) 0.534(2) 0.5581(11) 0.069(6) Uani 0.431(5) 1 d . . P A 2
H11D H 0.379631 0.477208 0.523464 0.103 Uiso 0.431(5) 1 calc R U P A 2
H11E H 0.445841 0.540622 0.595136 0.103 Uiso 0.431(5) 1 calc R U P A 2
H11F H 0.348233 0.610717 0.541012 0.103 Uiso 0.431(5) 1 calc R U P A 2
C12A C 0.144(2) 0.5986(15) 0.6094(8) 0.057(5) Uani 0.431(5) 1 d . . P A 2
H12D H 0.103103 0.645243 0.573682 0.086 Uiso 0.431(5) 1 calc R U P A 2
H12E H 0.214828 0.647559 0.642813 0.086 Uiso 0.431(5) 1 calc R U P A 2
H12F H 0.064294 0.568890 0.629198 0.086 Uiso 0.431(5) 1 calc R U P A 2
C21A C 0.757(2) 0.2615(15) 0.9423(10) 0.068(3) Uani 0.431(5) 1 d . U P A 2
H21C H 0.750908 0.345001 0.934320 0.082 Uiso 0.431(5) 1 calc R U P A 2
H21D H 0.684989 0.244308 0.969774 0.082 Uiso 0.431(5) 1 calc R U P A 2
C22A C 0.861(2) 0.2512(15) 0.9700(10) 0.058(3) Uani 0.431(5) 1 d . U P A 2
H22A H 0.913234 0.215820 0.936353 0.070 Uiso 0.431(5) 1 calc R U P A 2
C23A C 0.9720(19) 0.3355(17) 1.0089(10) 0.065(4) Uani 0.431(5) 1 d . U P A 2
H23D H 1.061675 0.332671 0.991388 0.097 Uiso 0.431(5) 1 calc R U P A 2
H23E H 0.992961 0.316512 1.054559 0.097 Uiso 0.431(5) 1 calc R U P A 2
H23F H 0.935850 0.414207 1.006954 0.097 Uiso 0.431(5) 1 calc R U P A 2
C24A C 0.848(2) 0.1367(19) 1.0187(12) 0.079(5) Uani 0.431(5) 1 d . U P A 2
H24D H 0.808556 0.065154 0.990637 0.119 Uiso 0.431(5) 1 calc R U P A 2
H24E H 0.782088 0.156600 1.048616 0.119 Uiso 0.431(5) 1 calc R U P A 2
H24F H 0.944983 0.123966 1.044308 0.119 Uiso 0.431(5) 1 calc R U P A 2
C28A C 0.886(2) 0.055(3) 0.7416(14) 0.049(6) Uani 0.431(5) 1 d . . P A 2
H28E H 0.973618 0.041683 0.723642 0.074 Uiso 0.431(5) 1 calc R U P A 2
H28F H 0.877952 0.139597 0.750525 0.074 Uiso 0.431(5) 1 calc R U P A 2
H28G H 0.799024 0.021959 0.709873 0.074 Uiso 0.431(5) 1 calc R U P A 2
C29A C 0.166(3) 0.358(2) 0.7994(9) 0.034(4) Uani 0.431(5) 1 d . . P A 2
H29D H 0.158015 0.349464 0.751748 0.051 Uiso 0.431(5) 1 calc R U P A 2
H29E H 0.070058 0.371881 0.809482 0.051 Uiso 0.431(5) 1 calc R U P A 2
H29F H 0.201878 0.286226 0.817665 0.051 Uiso 0.431(5) 1 calc R U P A 2
C30A C 0.3263(15) 0.4870(14) 0.9270(7) 0.037(3) Uani 0.431(5) 1 d . . P A 2
H30D H 0.231513 0.469814 0.938558 0.056 Uiso 0.431(5) 1 calc R U P A 2
H30E H 0.367339 0.563875 0.948137 0.056 Uiso 0.431(5) 1 calc R U P A 2
H30F H 0.393466 0.427014 0.941914 0.056 Uiso 0.431(5) 1 calc R U P A 2
C31A C 0.2061(17) 0.6213(13) 0.8126(7) 0.038(3) Uani 0.431(5) 1 d . . P A 2
H31D H 0.191034 0.622597 0.764879 0.057 Uiso 0.431(5) 1 calc R U P A 2
H31E H 0.266339 0.691055 0.834179 0.057 Uiso 0.431(5) 1 calc R U P A 2
H31F H 0.111103 0.620574 0.825743 0.057 Uiso 0.431(5) 1 calc R U P A 2
C33A C 0.5587(14) 0.6759(10) 0.7508(6) 0.035(3) Uani 0.431(5) 1 d . . P A 2
H33D H 0.558045 0.632123 0.708365 0.053 Uiso 0.431(5) 1 calc R U P A 2
H33E H 0.633621 0.740783 0.758505 0.053 Uiso 0.431(5) 1 calc R U P A 2
H33F H 0.462451 0.706991 0.750367 0.053 Uiso 0.431(5) 1 calc R U P A 2
C34A C 0.6175(14) 0.6684(12) 0.8987(7) 0.039(3) Uani 0.431(5) 1 d . . P A 2
H34D H 0.688531 0.735009 0.902066 0.059 Uiso 0.431(5) 1 calc R U P A 2
H34E H 0.651125 0.618361 0.933776 0.059 Uiso 0.431(5) 1 calc R U P A 2
H34F H 0.522123 0.696928 0.902928 0.059 Uiso 0.431(5) 1 calc R U P A 2
Si1A Si 0.3010(5) 0.4874(5) 0.8373(3) 0.0298(12) Uani 0.431(5) 1 d . . P A 2
Si2A Si 0.5992(7) 0.5800(6) 0.8153(3) 0.0347(14) Uani 0.431(5) 1 d . . 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'
Nd Nd -0.1943 3.0179 '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
C6 C5 Al1 123.2(4) . . ?
C6 C5 Nd1 94.2(4) . . ?
Al1 C5 Nd1 76.13(19) . . ?
C6 C5 H5A 106.5 . . ?
Al1 C5 H5A 106.5 . . ?
Nd1 C5 H5A 47.8 . . ?
C6 C5 H5B 106.5 . . ?
Al1 C5 H5B 106.5 . . ?
Nd1 C5 H5B 151.7 . . ?
H5A C5 H5B 106.5 . . ?
C7 C6 C8 110.3(5) . . ?
C7 C6 C5 111.1(5) . . ?
C8 C6 C5 112.1(5) . . ?
C7 C6 H6 107.7 . . ?
C8 C6 H6 107.7 . . ?
C5 C6 H6 107.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10A C9 Al1 125.8(8) . . ?
C10 C9 Al1 107.0(6) . . ?
C10 C9 H9A 110.3 . . ?
Al1 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
Al1 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
C10A C9 H9C 105.9 . . ?
Al1 C9 H9C 105.9 . . ?
C10A C9 H9D 105.9 . . ?
Al1 C9 H9D 105.9 . . ?
H9C C9 H9D 106.2 . . ?
C14 C13 Al1 117.8(4) . . ?
C14 C13 H13A 107.9 . . ?
Al1 C13 H13A 107.9 . . ?
C14 C13 H13B 107.9 . . ?
Al1 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C16 C14 C15 110.1(6) . . ?
C16 C14 C13 111.9(6) . . ?
C15 C14 C13 111.0(6) . . ?
C16 C14 H14 107.9 . . ?
C15 C14 H14 107.9 . . ?
C13 C14 H14 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 109.3(4) . . ?
C18 C17 Nd1 167.4(4) . . ?
Al2 C17 Nd1 83.2(2) . . ?
C18 C17 H17A 109.8 . . ?
Al2 C17 H17A 109.8 . . ?
Nd1 C17 H17A 63.2 . . ?
C18 C17 H17B 109.8 . . ?
Al2 C17 H17B 109.8 . . ?
Nd1 C17 H17B 65.2 . . ?
H17A C17 H17B 108.3 . . ?
C20 C18 C17 113.4(6) . . ?
C20 C18 C19 108.2(7) . . ?
C17 C18 C19 110.7(6) . . ?
C20 C18 H18 108.2 . . ?
C17 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
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 . . ?
C26 C25 Al2 116.9(5) . . ?
C26 C25 H25A 108.1 . . ?
Al2 C25 H25A 108.1 . . ?
C26 C25 H25B 108.1 . . ?
Al2 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C28 C26 C27 111.1(14) . . ?
C28 C26 C25 118.4(11) . . ?
C27 C26 C25 112.4(6) . . ?
C27 C26 C28A 109.6(12) . . ?
C25 C26 C28A 103.3(9) . . ?
C28 C26 H26A 104.4 . . ?
C27 C26 H26A 104.4 . . ?
C25 C26 H26A 104.4 . . ?
C27 C26 H26B 110.5 . . ?
C25 C26 H26B 110.5 . . ?
C28A C26 H26B 110.5 . . ?
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 . . ?
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 . . ?
Si2A C32 H32D 109.5 . . ?
Si2A C32 H32E 109.5 . . ?
H32D C32 H32E 109.5 . . ?
Si2A C32 H32F 109.5 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
Si2 N1 Si1 125.8(4) . . ?
Si1A N1 Si2A 117.8(4) . . ?
Si2 N1 Nd1 126.4(3) . . ?
Si1A N1 Nd1 120.7(3) . . ?
Si1 N1 Nd1 107.6(3) . . ?
Si2A N1 Nd1 121.1(3) . . ?
C13 Al1 C9 114.3(3) . . ?
C13 Al1 C5 113.6(3) . . ?
C9 Al1 C5 103.0(3) . . ?
C13 Al1 C1 118.4(4) . . ?
C9 Al1 C1 100.7(6) . . ?
C5 Al1 C1 104.9(5) . . ?
C13 Al1 C1A 104.6(6) . . ?
C9 Al1 C1A 109.4(7) . . ?
C5 Al1 C1A 112.0(7) . . ?
C13 Al1 Nd1 168.0(2) . . ?
C9 Al1 Nd1 77.64(19) . . ?
C5 Al1 Nd1 61.23(19) . . ?
C1 Al1 Nd1 56.5(3) . . ?
C1A Al1 Nd1 69.8(6) . . ?
C21 Al2 C25 113.0(4) . . ?
C21 Al2 C17 121.2(4) . . ?
C25 Al2 C17 115.2(3) . . ?
C25 Al2 C21A 125.6(5) . . ?
C17 Al2 C21A 91.5(6) . . ?
C21 Al2 Nd1 117.4(3) . . ?
C25 Al2 Nd1 122.0(3) . . ?
C17 Al2 Nd1 57.79(19) . . ?
C21A Al2 Nd1 112.4(4) . . ?
C21 Al2 H2 98.8(18) . . ?
C25 Al2 H2 110.1(18) . . ?
C17 Al2 H2 94.7(18) . . ?
C21A Al2 H2 114.0(19) . . ?
Nd1 Al2 H2 37.0(17) . . ?
N1 Nd1 C1 111.6(5) . . ?
N1 Nd1 C5 141.55(19) . . ?
C1 Nd1 C5 78.5(4) . . ?
N1 Nd1 C17 94.29(19) . . ?
C1 Nd1 C17 140.7(4) . . ?
C5 Nd1 C17 99.59(19) . . ?
N1 Nd1 Al1 120.67(14) . . ?
C1 Nd1 Al1 43.6(4) . . ?
C5 Nd1 Al1 42.64(13) . . ?
C17 Nd1 Al1 141.19(15) . . ?
N1 Nd1 C1A 115.1(6) . . ?
C5 Nd1 C1A 75.4(5) . . ?
C17 Nd1 C1A 138.9(5) . . ?
Al1 Nd1 C1A 41.8(4) . . ?
N1 Nd1 Al2 103.53(15) . . ?
C1 Nd1 Al2 104.1(4) . . ?
C5 Nd1 Al2 109.79(12) . . ?
C17 Nd1 Al2 38.97(14) . . ?
Al1 Nd1 Al2 131.52(6) . . ?
C1A Nd1 Al2 103.4(4) . . ?
N1 Nd1 Si1 32.46(18) . . ?
C1 Nd1 Si1 128.1(4) . . ?
C5 Nd1 Si1 111.62(17) . . ?
C17 Nd1 Si1 89.62(15) . . ?
Al1 Nd1 Si1 110.42(12) . . ?
Al2 Nd1 Si1 117.73(12) . . ?
N1 Nd1 Si2 21.58(17) . . ?
C1 Nd1 Si2 99.0(5) . . ?
C5 Nd1 Si2 159.57(15) . . ?
C17 Nd1 Si2 95.01(17) . . ?
Al1 Nd1 Si2 123.75(10) . . ?
Al2 Nd1 Si2 90.54(10) . . ?
Si1 Nd1 Si2 53.99(14) . . ?
N1 Nd1 Si1A 25.10(16) . . ?
C5 Nd1 Si1A 122.57(14) . . ?
C17 Nd1 Si1A 82.36(16) . . ?
Al1 Nd1 Si1A 121.96(9) . . ?
C1A Nd1 Si1A 135.2(5) . . ?
Al2 Nd1 Si1A 106.50(10) . . ?
N1 Nd1 H2 105.5(14) . . ?
C1 Nd1 H2 78.6(14) . . ?
C5 Nd1 H2 112.9(13) . . ?
C17 Nd1 H2 65.8(13) . . ?
Al1 Nd1 H2 114.4(13) . . ?
C1A Nd1 H2 78.5(14) . . ?
Al2 Nd1 H2 26.9(13) . . ?
Si1 Nd1 H2 131.8(13) . . ?
Si2 Nd1 H2 86.1(13) . . ?
Si1A Nd1 H2 119.5(13) . . ?
C2 C1 Al1 107.1(9) . . ?
C2 C1 Nd1 172.9(10) . . ?
Al1 C1 Nd1 79.9(4) . . ?
C2 C1 H1A 110.3 . . ?
Al1 C1 H1A 110.3 . . ?
Nd1 C1 H1A 67.5 . . ?
C2 C1 H1B 110.3 . . ?
Al1 C1 H1B 110.3 . . ?
Nd1 C1 H1B 65.2 . . ?
H1A C1 H1B 108.5 . . ?
C3 C2 C4 107.3(11) . . ?
C3 C2 C1 115.9(12) . . ?
C4 C2 C1 109.7(11) . . ?
C3 C2 H2A 107.9 . . ?
C4 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 . . ?
C12 C10 C11 108.8(13) . . ?
C12 C10 C9 110.6(11) . . ?
C11 C10 C9 106.4(13) . . ?
C12 C10 H10 110.3 . . ?
C11 C10 H10 110.3 . . ?
C9 C10 H10 110.3 . . ?
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 . . ?
C22 C21 Al2 122.0(8) . . ?
C22 C21 H21A 106.8 . . ?
Al2 C21 H21A 106.8 . . ?
C22 C21 H21B 106.8 . . ?
Al2 C21 H21B 106.8 . . ?
H21A C21 H21B 106.7 . . ?
C24 C22 C23 118.0(17) . . ?
C24 C22 C21 123.1(16) . . ?
C23 C22 C21 118.8(13) . . ?
C24 C22 H22 90.4 . . ?
C23 C22 H22 90.4 . . ?
C21 C22 H22 90.4 . . ?
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 . . ?
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 . . ?
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 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 . . ?
C30 Si1 N1 109.8(7) . . ?
C30 Si1 C29 106.1(8) . . ?
N1 Si1 C29 110.6(6) . . ?
C30 Si1 C31 108.3(7) . . ?
N1 Si1 C31 114.4(5) . . ?
C29 Si1 C31 107.2(9) . . ?
C30 Si1 Nd1 124.9(6) . . ?
N1 Si1 Nd1 39.97(19) . . ?
C29 Si1 Nd1 70.7(6) . . ?
C31 Si1 Nd1 125.5(5) . . ?
N1 Si2 C33 116.0(7) . . ?
N1 Si2 C34 104.6(6) . . ?
C33 Si2 C34 108.1(9) . . ?
N1 Si2 C32 114.3(4) . . ?
C33 Si2 C32 112.0(7) . . ?
C34 Si2 C32 100.1(6) . . ?
N1 Si2 Nd1 32.0(2) . . ?
C33 Si2 Nd1 139.6(7) . . ?
C34 Si2 Nd1 105.5(5) . . ?
C32 Si2 Nd1 82.9(3) . . ?
C2A C1A Al1 122.5(17) . . ?
C2A C1A Nd1 120.6(15) . . ?
Al1 C1A Nd1 68.4(6) . . ?
C2A C1A H1C 106.7 . . ?
Al1 C1A H1C 106.7 . . ?
Nd1 C1A H1C 126.6 . . ?
C2A C1A H1D 106.7 . . ?
Al1 C1A H1D 106.7 . . ?
Nd1 C1A H1D 39.4 . . ?
H1C C1A H1D 106.6 . . ?
C3A C2A C4A 112.4(17) . . ?
C3A C2A C1A 117.0(17) . . ?
C4A C2A C1A 103.6(18) . . ?
C3A C2A H2B 107.8 . . ?
C4A C2A H2B 107.8 . . ?
C1A C2A H2B 107.8 . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2A C4A H4D 109.5 . . ?
C2A C4A H4E 109.5 . . ?
H4D C4A H4E 109.5 . . ?
C2A C4A H4F 109.5 . . ?
H4D C4A H4F 109.5 . . ?
H4E C4A H4F 109.5 . . ?
C9 C10A C11A 107.6(13) . . ?
C9 C10A C12A 118.3(14) . . ?
C11A C10A C12A 112.1(16) . . ?
C9 C10A H10A 106.0 . . ?
C11A C10A H10A 106.0 . . ?
C12A C10A H10A 106.0 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C22A C21A Al2 119.0(17) . . ?
C22A C21A H21C 107.6 . . ?
Al2 C21A H21C 107.6 . . ?
C22A C21A H21D 107.6 . . ?
Al2 C21A H21D 107.6 . . ?
H21C C21A H21D 107.0 . . ?
C21A C22A C23A 131.6(19) . . ?
C21A C22A C24A 108(2) . . ?
C23A C22A C24A 106.0(16) . . ?
C21A C22A H22A 102.5 . . ?
C23A C22A H22A 102.5 . . ?
C24A C22A H22A 102.5 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C26 C28A H28E 109.5 . . ?
C26 C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26 C28A H28G 109.5 . . ?
H28E C28A H28G 109.5 . . ?
H28F C28A H28G 109.5 . . ?
Si1A C29A H29D 109.5 . . ?
Si1A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
Si1A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
Si1A C30A H30D 109.5 . . ?
Si1A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
Si1A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
Si1A C31A H31D 109.5 . . ?
Si1A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
Si1A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
Si2A C33A H33D 109.5 . . ?
Si2A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
Si2A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
Si2A C34A H34D 109.5 . . ?
Si2A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
Si2A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
N1 Si1A C30A 120.1(5) . . ?
N1 Si1A C31A 112.9(6) . . ?
C30A Si1A C31A 108.4(7) . . ?
N1 Si1A C29A 101.6(9) . . ?
C30A Si1A C29A 106.7(9) . . ?
C31A Si1A C29A 105.8(10) . . ?
N1 Si1A Nd1 34.2(2) . . ?
C30A Si1A Nd1 121.9(5) . . ?
C31A Si1A Nd1 129.1(5) . . ?
C29A Si1A Nd1 68.4(8) . . ?
C32 Si2A C33A 106.9(6) . . ?
C32 Si2A C34A 112.9(6) . . ?
C33A Si2A C34A 109.5(7) . . ?
C32 Si2A N1 108.9(5) . . ?
C33A Si2A N1 107.1(5) . . ?
C34A Si2A N1 111.3(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
C5 C6 1.541(7) . ?
C5 Al1 2.093(6) . ?
C5 Nd1 2.708(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.512(9) . ?
C6 C8 1.523(8) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10A 1.430(16) . ?
C9 C10 1.671(17) . ?
C9 Al1 2.019(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C13 C14 1.534(9) . ?
C13 Al1 1.960(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C16 1.520(10) . ?
C14 C15 1.528(10) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.522(10) . ?
C17 Al2 2.054(7) . ?
C17 Nd1 2.763(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.512(10) . ?
C18 C19 1.523(11) . ?
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 . ?
C25 C26 1.531(9) . ?
C25 Al2 1.974(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C28 1.42(2) . ?
C26 C27 1.518(9) . ?
C26 C28A 1.66(3) . ?
C26 H26A 1.0000 . ?
C26 H26B 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C32 Si2A 1.700(11) . ?
C32 Si2 1.964(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
N1 Si2 1.533(8) . ?
N1 Si1A 1.667(7) . ?
N1 Si1 1.845(7) . ?
N1 Si2A 1.919(8) . ?
N1 Nd1 2.208(5) . ?
Al1 C1 2.101(16) . ?
Al1 C1A 2.15(2) . ?
Al1 Nd1 2.999(2) . ?
Al2 C21 1.960(12) . ?
Al2 C21A 2.162(19) . ?
Al2 Nd1 3.243(2) . ?
Al2 H2 1.63(5) . ?
Nd1 C1 2.542(11) . ?
Nd1 C1A 3.03(2) . ?
Nd1 Si1 3.277(4) . ?
Nd1 Si2 3.354(5) . ?
Nd1 Si1A 3.378(5) . ?
Nd1 H2 2.17(5) . ?
C1 C2 1.602(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.40(2) . ?
C2 C4 1.546(17) . ?
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 . ?
C10 C12 1.50(2) . ?
C10 C11 1.52(2) . ?
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 . ?
C21 C22 1.643(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.11(2) . ?
C22 C23 1.47(2) . ?
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 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si1 1.86(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si1 1.844(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si1 1.885(13) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 Si2 1.801(14) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si2 1.909(16) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C1A C2A 1.56(3) . ?
C1A H1C 0.9900 . ?
C1A H1D 0.9900 . ?
C2A C3A 1.36(3) . ?
C2A C4A 1.53(2) . ?
C2A H2B 1.0000 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4D 0.9800 . ?
C4A H4E 0.9800 . ?
C4A H4F 0.9800 . ?
C10A C11A 1.56(2) . ?
C10A C12A 1.57(2) . ?
C10A H10A 1.0000 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C21A C22A 1.05(2) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A C23A 1.45(3) . ?
C22A C24A 1.75(3) . ?
C22A H22A 1.0000 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C28A H28G 0.9800 . ?
C29A Si1A 1.91(2) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A Si1A 1.841(15) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A Si1A 1.868(15) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C33A Si2A 1.805(14) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A Si2A 1.915(15) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
