#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:35:40 +0300 (Fri, 05 May 2023) $
#$Revision: 283123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131525.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_7131525
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 Pr Si2'
_chemical_formula_weight         756.05
_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                94.5620(10)
_cell_angle_beta                 101.6150(10)
_cell_angle_gamma                92.7840(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3090(14)
_cell_length_b                   11.5249(18)
_cell_length_c                   21.018(3)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.01
_cell_measurement_theta_min      2.630
_cell_volume                     2196.9(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 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0560
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            126853
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.640
_diffrn_reflns_theta_min         1.776
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.143
_refine_diff_density_max         2.075
_refine_diff_density_min         -5.547
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         13495
_refine_ls_number_restraints     1322
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0456
_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)+(0.0334P)²+5.4955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11229
_reflns_number_total             13495
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01330h2.cif
_cod_data_source_block           1-Pr_mo_EM275_0m_all
_cod_depositor_comments
'Adding full bibliography for 7131521--7131525.cif.'
_cod_database_code               7131525
_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   0.804
_shelx_estimated_absorpt_t_max   0.844
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 0.2946(3) 0.1332(3) 0.6525(2) 0.0338(7) Uani 1 1 d . U . . .
H5A H 0.236(5) 0.160(4) 0.683(2) 0.051(12) Uiso 1 1 d . . . . .
H5B H 0.214(5) 0.101(4) 0.616(2) 0.050(12) Uiso 1 1 d . . . . .
C6 C 0.3866(4) 0.0321(3) 0.67761(17) 0.0333(7) Uani 1 1 d . U . . .
H6 H 0.471615 0.065969 0.712213 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2989(5) -0.0560(3) 0.70758(19) 0.0453(9) Uani 1 1 d . U . . .
H7A H 0.217013 -0.092531 0.674075 0.068 Uiso 1 1 calc R U . . .
H7B H 0.260432 -0.015994 0.742904 0.068 Uiso 1 1 calc R U . . .
H7C H 0.362920 -0.115973 0.725040 0.068 Uiso 1 1 calc R U . . .
C8 C 0.4478(5) -0.0302(4) 0.6230(2) 0.0489(10) Uani 1 1 d . U . . .
H8A H 0.366484 -0.060300 0.587284 0.073 Uiso 1 1 calc R U . . .
H8B H 0.503672 -0.095124 0.639748 0.073 Uiso 1 1 calc R U . . .
H8C H 0.512569 0.024789 0.606784 0.073 Uiso 1 1 calc R U . . .
C13 C 0.3321(4) 0.2122(3) 0.5022(2) 0.0398(7) Uani 1 1 d . U . . .
H13A H 0.406648 0.255201 0.483891 0.048 Uiso 1 1 calc R U . . .
H13B H 0.348450 0.128184 0.496055 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1798(4) 0.2319(3) 0.46181(19) 0.0415(8) Uani 1 1 d . U . . .
H14 H 0.158870 0.314737 0.472450 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0598(4) 0.1550(5) 0.4786(3) 0.0614(12) Uani 1 1 d . U . . .
H15A H -0.033930 0.166217 0.449544 0.092 Uiso 1 1 calc R U . . .
H15B H 0.052478 0.175531 0.523925 0.092 Uiso 1 1 calc R U . . .
H15C H 0.082941 0.073190 0.473230 0.092 Uiso 1 1 calc R U . . .
C16 C 0.1755(5) 0.2152(6) 0.3888(2) 0.0733(16) Uani 1 1 d . U . . .
H16A H 0.077465 0.230059 0.364768 0.110 Uiso 1 1 calc R U . . .
H16B H 0.197347 0.134941 0.376935 0.110 Uiso 1 1 calc R U . . .
H16C H 0.248802 0.269668 0.377730 0.110 Uiso 1 1 calc R U . . .
C17 C 0.4777(3) 0.1757(3) 0.85521(18) 0.0304(6) Uani 1 1 d . U . . .
H17A H 0.397(4) 0.142(3) 0.8163(19) 0.037(10) Uiso 1 1 d . . . . .
H17B H 0.460(4) 0.260(3) 0.8634(19) 0.036(10) Uiso 1 1 d . . . . .
C18 C 0.4496(3) 0.1164(3) 0.91560(17) 0.0327(6) Uani 1 1 d . U . . .
H18 H 0.538029 0.134405 0.951567 0.039 Uiso 1 1 calc R U . . .
C19 C 0.4277(5) -0.0151(3) 0.9012(3) 0.0545(12) Uani 1 1 d . U . . .
H19A H 0.339658 -0.034794 0.866935 0.082 Uiso 1 1 calc R U . . .
H19B H 0.415560 -0.050464 0.940862 0.082 Uiso 1 1 calc R U . . .
H19C H 0.513549 -0.044839 0.886614 0.082 Uiso 1 1 calc R U . . .
C20 C 0.3184(6) 0.1614(4) 0.9391(2) 0.0627(14) Uani 1 1 d . U . . .
H20A H 0.231358 0.148860 0.903647 0.094 Uiso 1 1 calc R U . . .
H20B H 0.336614 0.244949 0.952876 0.094 Uiso 1 1 calc R U . . .
H20C H 0.301701 0.119576 0.976063 0.094 Uiso 1 1 calc R U . . .
Al1 Al 0.36961(10) 0.25859(9) 0.59730(5) 0.0327(2) Uani 1 1 d . U . . .
Pr1 Pr 0.45416(2) 0.29621(2) 0.74297(2) 0.03248(6) Uani 1 1 d . . . . .
C1 C 0.5887(8) 0.3220(7) 0.6493(4) 0.0291(14) Uani 0.475(3) 1 d . U P A 1
H1A H 0.588419 0.401823 0.670566 0.035 Uiso 0.475(3) 1 calc R U P A 1
H1B H 0.628688 0.269796 0.682817 0.035 Uiso 0.475(3) 1 calc R U P A 1
C2 C 0.6824(6) 0.3211(6) 0.5923(3) 0.0301(12) Uani 0.475(3) 1 d . U P A 1
H2 H 0.623555 0.354622 0.553652 0.036 Uiso 0.475(3) 1 calc R U P A 1
C3 C 0.8197(8) 0.4042(9) 0.6208(4) 0.052(2) Uani 0.475(3) 1 d . U P A 1
H3A H 0.884980 0.404807 0.589633 0.079 Uiso 0.475(3) 1 calc R U P A 1
H3B H 0.871832 0.377303 0.661762 0.079 Uiso 0.475(3) 1 calc R U P A 1
H3C H 0.789281 0.483250 0.629241 0.079 Uiso 0.475(3) 1 calc R U P A 1
C4 C 0.7290(10) 0.2193(10) 0.5724(5) 0.0483(19) Uani 0.475(3) 1 d . U P A 1
H4A H 0.785879 0.231261 0.538708 0.072 Uiso 0.475(3) 1 calc R U P A 1
H4B H 0.644150 0.164418 0.554446 0.072 Uiso 0.475(3) 1 calc R U P A 1
H4C H 0.791175 0.187613 0.609498 0.072 Uiso 0.475(3) 1 calc R U P A 1
C9 C 0.2609(17) 0.4060(10) 0.6303(6) 0.027(2) Uani 0.475(3) 1 d . U P A 1
H9A H 0.152820 0.390588 0.621767 0.032 Uiso 0.475(3) 1 calc R U P A 1
H9B H 0.298295 0.430792 0.677156 0.032 Uiso 0.475(3) 1 calc R U P A 1
C10 C 0.3134(7) 0.5049(5) 0.5811(3) 0.0175(10) Uani 0.475(3) 1 d . U P A 1
H10 H 0.333633 0.464331 0.540254 0.021 Uiso 0.475(3) 1 calc R U P A 1
C11 C 0.4472(8) 0.5766(6) 0.6184(4) 0.0348(15) Uani 0.475(3) 1 d . U P A 1
H11A H 0.532708 0.529311 0.622480 0.052 Uiso 0.475(3) 1 calc R U P A 1
H11B H 0.431925 0.602639 0.661940 0.052 Uiso 0.475(3) 1 calc R U P A 1
H11C H 0.464328 0.644734 0.595158 0.052 Uiso 0.475(3) 1 calc R U P A 1
C12 C 0.1857(9) 0.5824(7) 0.5655(4) 0.0357(16) Uani 0.475(3) 1 d . U P A 1
H12A H 0.212460 0.644719 0.540077 0.054 Uiso 0.475(3) 1 calc R U P A 1
H12B H 0.163080 0.616746 0.606205 0.054 Uiso 0.475(3) 1 calc R U P A 1
H12C H 0.099348 0.535653 0.540147 0.054 Uiso 0.475(3) 1 calc R U P A 1
C21 C 0.7576(14) 0.0106(11) 0.8311(6) 0.025(2) Uani 0.475(3) 1 d . U P A 1
H21A H 0.760375 -0.018232 0.874408 0.029 Uiso 0.475(3) 1 calc R U P A 1
H21B H 0.684586 -0.041284 0.799267 0.029 Uiso 0.475(3) 1 calc R U P A 1
C22 C 0.910(2) -0.0069(17) 0.8139(8) 0.025(2) Uani 0.475(3) 1 d . U P A 1
H22 H 0.988189 0.042657 0.845498 0.030 Uiso 0.475(3) 1 calc R U P A 1
C23 C 0.8787(7) 0.0499(8) 0.7376(4) 0.0278(15) Uani 0.475(3) 1 d . U P A 1
H23A H 0.963822 0.038799 0.717485 0.042 Uiso 0.475(3) 1 calc R U P A 1
H23B H 0.863738 0.133381 0.743387 0.042 Uiso 0.475(3) 1 calc R U P A 1
H23C H 0.790994 0.009296 0.709477 0.042 Uiso 0.475(3) 1 calc R U P A 1
C24 C 0.9540(15) -0.1311(13) 0.8077(7) 0.032(2) Uani 0.475(3) 1 d . U P A 1
H24A H 0.897289 -0.171740 0.766944 0.048 Uiso 0.475(3) 1 calc R U P A 1
H24B H 0.934127 -0.171157 0.844704 0.048 Uiso 0.475(3) 1 calc R U P A 1
H24C H 1.059106 -0.131055 0.807255 0.048 Uiso 0.475(3) 1 calc R U P A 1
C25 C 0.8399(11) 0.2528(9) 0.8990(4) 0.0277(17) Uani 0.475(3) 1 d . U P A 1
H25A H 0.935930 0.237786 0.887710 0.033 Uiso 0.475(3) 1 calc R U P A 1
H25B H 0.822562 0.335356 0.891951 0.033 Uiso 0.475(3) 1 calc R U P A 1
C26 C 0.8583(6) 0.2422(6) 0.9745(3) 0.0239(11) Uani 0.475(3) 1 d . U P A 1
H26 H 0.764880 0.262792 0.987870 0.029 Uiso 0.475(3) 1 calc R U P A 1
C27 C 0.8870(8) 0.1158(7) 0.9891(3) 0.0291(13) Uani 0.475(3) 1 d . U P A 1
H27A H 0.804643 0.063437 0.964847 0.044 Uiso 0.475(3) 1 calc R U P A 1
H27B H 0.896583 0.109214 1.035973 0.044 Uiso 0.475(3) 1 calc R U P A 1
H27C H 0.977886 0.094189 0.975877 0.044 Uiso 0.475(3) 1 calc R U P A 1
C28 C 0.9821(8) 0.3261(8) 1.0125(4) 0.0369(17) Uani 0.475(3) 1 d . U P A 1
H28A H 1.073483 0.309697 0.998201 0.055 Uiso 0.475(3) 1 calc R U P A 1
H28B H 0.994340 0.316549 1.059175 0.055 Uiso 0.475(3) 1 calc R U P A 1
H28C H 0.958327 0.406396 1.004744 0.055 Uiso 0.475(3) 1 calc R U P A 1
C29 C 0.7695(11) 0.5225(9) 0.8149(6) 0.035(2) Uani 0.475(3) 1 d . U P A 1
H29A H 0.758440 0.472589 0.773946 0.053 Uiso 0.475(3) 1 calc R U P A 1
H29B H 0.799564 0.476031 0.851792 0.053 Uiso 0.475(3) 1 calc R U P A 1
H29C H 0.844360 0.585874 0.816199 0.053 Uiso 0.475(3) 1 calc R U P A 1
C30 C 0.6131(10) 0.6806(7) 0.8971(4) 0.0473(19) Uani 0.475(3) 1 d . U P A 1
H30A H 0.523005 0.721199 0.897273 0.071 Uiso 0.475(3) 1 calc R U P A 1
H30B H 0.696080 0.738059 0.900553 0.071 Uiso 0.475(3) 1 calc R U P A 1
H30C H 0.631473 0.633211 0.934263 0.071 Uiso 0.475(3) 1 calc R U P A 1
C31 C 0.5559(10) 0.6848(7) 0.7499(4) 0.0475(19) Uani 0.475(3) 1 d . U P A 1
H31A H 0.555171 0.639306 0.708436 0.071 Uiso 0.475(3) 1 calc R U P A 1
H31B H 0.633846 0.747687 0.757469 0.071 Uiso 0.475(3) 1 calc R U P A 1
H31C H 0.460703 0.718387 0.748350 0.071 Uiso 0.475(3) 1 calc R U P A 1
C32 C 0.1639(9) 0.3591(7) 0.7951(5) 0.0364(17) Uani 0.475(3) 1 d . U P A 1
H32A H 0.148220 0.355165 0.747459 0.055 Uiso 0.475(3) 1 calc R U P A 1
H32B H 0.069294 0.364406 0.808476 0.055 Uiso 0.475(3) 1 calc R U P A 1
H32C H 0.209576 0.288798 0.810412 0.055 Uiso 0.475(3) 1 calc R U P A 1
C33 C 0.1943(10) 0.6233(8) 0.8035(6) 0.054(2) Uani 0.475(3) 1 d . U P A 1
H33A H 0.162841 0.613872 0.755941 0.081 Uiso 0.475(3) 1 calc R U P A 1
H33B H 0.262169 0.692759 0.816479 0.081 Uiso 0.475(3) 1 calc R U P A 1
H33C H 0.108260 0.632285 0.823320 0.081 Uiso 0.475(3) 1 calc R U P A 1
C34 C 0.3144(12) 0.4985(8) 0.9242(5) 0.053(2) Uani 0.475(3) 1 d . U P A 1
H34A H 0.218826 0.484553 0.935966 0.079 Uiso 0.475(3) 1 calc R U P A 1
H34B H 0.357911 0.575589 0.943526 0.079 Uiso 0.475(3) 1 calc R U P A 1
H34C H 0.379722 0.438524 0.940577 0.079 Uiso 0.475(3) 1 calc R U P A 1
Al2 Al 0.6866(4) 0.1550(3) 0.83348(14) 0.0160(5) Uani 0.475(3) 1 d . U P A 1
N1 N 0.4526(8) 0.4748(8) 0.8056(5) 0.0236(15) Uani 0.475(3) 1 d . U P A 1
Si1 Si 0.2888(3) 0.49224(19) 0.83188(17) 0.0359(6) Uani 0.475(3) 1 d . U P A 1
Si2 Si 0.5916(2) 0.5847(2) 0.81986(13) 0.0327(6) Uani 0.475(3) 1 d . U P A 1
H2C H 0.676(6) 0.235(5) 0.777(3) 0.001(12) Uiso 0.475(3) 1 d . . P A 1
C1A C 0.5922(7) 0.2894(6) 0.6299(3) 0.0258(12) Uani 0.525(3) 1 d . U P A 2
H1C H 0.617315 0.362292 0.611365 0.031 Uiso 0.525(3) 1 calc R U P A 2
H1D H 0.605531 0.309792 0.677433 0.031 Uiso 0.525(3) 1 calc R U P A 2
C2A C 0.7151(9) 0.2110(8) 0.6223(4) 0.0511(17) Uani 0.525(3) 1 d . U P A 2
H2A H 0.708390 0.143884 0.649230 0.061 Uiso 0.525(3) 1 calc R U P A 2
C3A C 0.8678(10) 0.2749(10) 0.6456(5) 0.066(2) Uani 0.525(3) 1 d . U P A 2
H3D H 0.943493 0.222020 0.638329 0.099 Uiso 0.525(3) 1 calc R U P A 2
H3E H 0.882644 0.300170 0.692230 0.099 Uiso 0.525(3) 1 calc R U P A 2
H3F H 0.874725 0.343077 0.621110 0.099 Uiso 0.525(3) 1 calc R U P A 2
C4A C 0.7028(7) 0.1628(6) 0.5519(3) 0.0325(13) Uani 0.525(3) 1 d . U P A 2
H4D H 0.601969 0.131074 0.533844 0.049 Uiso 0.525(3) 1 calc R U P A 2
H4E H 0.770675 0.100791 0.550076 0.049 Uiso 0.525(3) 1 calc R U P A 2
H4F H 0.727942 0.225473 0.526362 0.049 Uiso 0.525(3) 1 calc R U P A 2
C9A C 0.2684(17) 0.3974(12) 0.6135(5) 0.024(2) Uani 0.525(3) 1 d . U P A 2
H9C H 0.171076 0.365997 0.618884 0.029 Uiso 0.525(3) 1 calc R U P A 2
H9D H 0.320122 0.429314 0.657760 0.029 Uiso 0.525(3) 1 calc R U P A 2
C10A C 0.2354(15) 0.4986(8) 0.5806(5) 0.061(2) Uani 0.525(3) 1 d . U P A 2
H10A H 0.171789 0.465839 0.538214 0.073 Uiso 0.525(3) 1 calc R U P A 2
C11A C 0.3607(17) 0.5382(11) 0.5623(8) 0.099(5) Uani 0.525(3) 1 d . U P A 2
H11D H 0.433292 0.569692 0.601080 0.149 Uiso 0.525(3) 1 calc R U P A 2
H11E H 0.337522 0.599629 0.532906 0.149 Uiso 0.525(3) 1 calc R U P A 2
H11F H 0.400858 0.473584 0.539795 0.149 Uiso 0.525(3) 1 calc R U P A 2
C12A C 0.1516(15) 0.5989(9) 0.6009(7) 0.083(4) Uani 0.525(3) 1 d . U P A 2
H12D H 0.128982 0.648829 0.565018 0.124 Uiso 0.525(3) 1 calc R U P A 2
H12E H 0.211462 0.644497 0.639269 0.124 Uiso 0.525(3) 1 calc R U P A 2
H12F H 0.059930 0.568691 0.611535 0.124 Uiso 0.525(3) 1 calc R U P A 2
C21A C 0.7362(15) -0.0069(11) 0.8142(6) 0.028(2) Uani 0.525(3) 1 d . U P A 2
H21C H 0.723931 -0.064574 0.845443 0.033 Uiso 0.525(3) 1 calc R U P A 2
H21D H 0.662649 -0.028693 0.773345 0.033 Uiso 0.525(3) 1 calc R U P A 2
C22A C 0.888(2) -0.0097(19) 0.8002(9) 0.038(3) Uani 0.525(3) 1 d . U P A 2
H22A H 0.951924 0.015747 0.843714 0.046 Uiso 0.525(3) 1 calc R U P A 2
C23A C 0.9473(14) 0.0559(8) 0.7591(6) 0.059(3) Uani 0.525(3) 1 d . U P A 2
H23D H 0.901798 0.029210 0.713777 0.089 Uiso 0.525(3) 1 calc R U P A 2
H23E H 1.053432 0.047306 0.766275 0.089 Uiso 0.525(3) 1 calc R U P A 2
H23F H 0.929238 0.138110 0.767946 0.089 Uiso 0.525(3) 1 calc R U P A 2
C24A C 0.9199(18) -0.1399(15) 0.7896(7) 0.051(4) Uani 0.525(3) 1 d . U P A 2
H24D H 0.840385 -0.180577 0.756391 0.077 Uiso 0.525(3) 1 calc R U P A 2
H24E H 0.926554 -0.176010 0.830653 0.077 Uiso 0.525(3) 1 calc R U P A 2
H24F H 1.013133 -0.145462 0.774969 0.077 Uiso 0.525(3) 1 calc R U P A 2
C25A C 0.8390(10) 0.2624(8) 0.9240(5) 0.0327(17) Uani 0.525(3) 1 d . U P A 2
H25C H 0.909219 0.303953 0.902608 0.039 Uiso 0.525(3) 1 calc R U P A 2
H25D H 0.783953 0.322628 0.943198 0.039 Uiso 0.525(3) 1 calc R U P A 2
C26A C 0.9296(9) 0.2044(7) 0.9806(3) 0.0419(16) Uani 0.525(3) 1 d . U P A 2
H26A H 0.986592 0.146648 0.959637 0.050 Uiso 0.525(3) 1 calc R U P A 2
C27A C 0.8454(10) 0.1360(10) 1.0180(5) 0.065(3) Uani 0.525(3) 1 d . U P A 2
H27D H 0.788109 0.071587 0.989348 0.098 Uiso 0.525(3) 1 calc R U P A 2
H27E H 0.778783 0.186094 1.036292 0.098 Uiso 0.525(3) 1 calc R U P A 2
H27F H 0.912984 0.104564 1.053564 0.098 Uiso 0.525(3) 1 calc R U P A 2
C28A C 1.0441(11) 0.2880(8) 1.0244(4) 0.049(2) Uani 0.525(3) 1 d . U P A 2
H28D H 1.107706 0.323570 0.998359 0.073 Uiso 0.525(3) 1 calc R U P A 2
H28E H 1.103457 0.245697 1.057772 0.073 Uiso 0.525(3) 1 calc R U P A 2
H28F H 0.995430 0.349174 1.045490 0.073 Uiso 0.525(3) 1 calc R U P A 2
C29A C 0.7203(9) 0.5165(8) 0.7942(4) 0.0297(16) Uani 0.525(3) 1 d . U P A 2
H29D H 0.738563 0.433357 0.792650 0.044 Uiso 0.525(3) 1 calc R U P A 2
H29E H 0.808558 0.562281 0.818389 0.044 Uiso 0.525(3) 1 calc R U P A 2
H29F H 0.695763 0.539833 0.749630 0.044 Uiso 0.525(3) 1 calc R U P A 2
C30A C 0.6135(7) 0.5144(5) 0.9229(3) 0.0299(12) Uani 0.525(3) 1 d . U P A 2
H30D H 0.617987 0.430235 0.926022 0.045 Uiso 0.525(3) 1 calc R U P A 2
H30E H 0.540009 0.544117 0.946388 0.045 Uiso 0.525(3) 1 calc R U P A 2
H30F H 0.709962 0.553696 0.942346 0.045 Uiso 0.525(3) 1 calc R U P A 2
C31A C 0.5309(8) 0.7034(5) 0.8319(4) 0.0396(15) Uani 0.525(3) 1 d . U P A 2
H31D H 0.500694 0.719378 0.786155 0.059 Uiso 0.525(3) 1 calc R U P A 2
H31E H 0.622207 0.749808 0.851777 0.059 Uiso 0.525(3) 1 calc R U P A 2
H31F H 0.453702 0.724159 0.855440 0.059 Uiso 0.525(3) 1 calc R U P A 2
C32A C 0.1233(7) 0.3302(6) 0.7690(3) 0.0241(12) Uani 0.525(3) 1 d . U P A 2
H32D H 0.122554 0.316211 0.722304 0.036 Uiso 0.525(3) 1 calc R U P A 2
H32E H 0.022234 0.335105 0.775315 0.036 Uiso 0.525(3) 1 calc R U P A 2
H32F H 0.168084 0.265819 0.791819 0.036 Uiso 0.525(3) 1 calc R U P A 2
C33A C 0.1466(7) 0.5926(5) 0.7585(3) 0.0271(11) Uani 0.525(3) 1 d . U P A 2
H33D H 0.129263 0.571043 0.711361 0.041 Uiso 0.525(3) 1 calc R U P A 2
H33E H 0.212091 0.663600 0.769552 0.041 Uiso 0.525(3) 1 calc R U P A 2
H33F H 0.052810 0.606559 0.771172 0.041 Uiso 0.525(3) 1 calc R U P A 2
C34A C 0.2206(7) 0.4969(6) 0.8911(3) 0.0299(12) Uani 0.525(3) 1 d . U P A 2
H34D H 0.117039 0.496628 0.894352 0.045 Uiso 0.525(3) 1 calc R U P A 2
H34E H 0.270680 0.572432 0.909605 0.045 Uiso 0.525(3) 1 calc R U P A 2
H34F H 0.267422 0.434697 0.915205 0.045 Uiso 0.525(3) 1 calc R U P A 2
H2B H 0.643(8) 0.119(6) 0.778(4) 0.036 Uiso 0.525(3) 1 d . U P A 2
Al2A Al 0.6976(4) 0.1676(3) 0.85504(14) 0.0196(5) Uani 0.525(3) 1 d . U P A 2
N1A N 0.4095(8) 0.4549(7) 0.7929(4) 0.0196(12) Uani 0.525(3) 1 d . U P A 2
Si1A Si 0.2333(2) 0.47180(14) 0.80276(9) 0.0193(3) Uani 0.525(3) 1 d . U P A 2
Si2A Si 0.5620(2) 0.54325(15) 0.83617(9) 0.0215(4) Uani 0.525(3) 1 d . 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'
Al Al 0.0645 0.0514 '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'
Pr Pr -0.2180 2.8214 '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'
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 122.8(2) . . ?
C6 C5 Pr1 94.1(2) . . ?
Al1 C5 Pr1 75.68(10) . . ?
C6 C5 H5A 111(3) . . ?
Al1 C5 H5A 117(3) . . ?
Pr1 C5 H5A 70(3) . . ?
C6 C5 H5B 108(3) . . ?
Al1 C5 H5B 93(3) . . ?
Pr1 C5 H5B 157(3) . . ?
H5A C5 H5B 99(4) . . ?
C7 C6 C8 109.5(3) . . ?
C7 C6 C5 112.2(3) . . ?
C8 C6 C5 111.0(3) . . ?
C7 C6 H6 108.0 . . ?
C8 C6 H6 108.0 . . ?
C5 C6 H6 108.0 . . ?
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 . . ?
C14 C13 Al1 117.5(2) . . ?
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 . . ?
C15 C14 C16 109.9(4) . . ?
C15 C14 C13 112.3(4) . . ?
C16 C14 C13 111.9(3) . . ?
C15 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
C13 C14 H14 107.5 . . ?
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 Al2A 106.9(2) . . ?
C18 C17 Al2 115.1(2) . . ?
C18 C17 Pr1 165.5(2) . . ?
Al2A C17 Pr1 87.58(14) . . ?
Al2 C17 Pr1 79.33(14) . . ?
C18 C17 H17A 107(2) . . ?
Al2A C17 H17A 123(2) . . ?
Al2 C17 H17A 110(2) . . ?
Pr1 C17 H17A 65(2) . . ?
C18 C17 H17B 106(2) . . ?
Al2A C17 H17B 107(2) . . ?
Al2 C17 H17B 112(2) . . ?
Pr1 C17 H17B 67(2) . . ?
H17A C17 H17B 106(3) . . ?
C20 C18 C19 109.2(3) . . ?
C20 C18 C17 111.9(3) . . ?
C19 C18 C17 111.3(3) . . ?
C20 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C17 C18 H18 108.1 . . ?
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 . . ?
C9A Al1 C13 109.6(4) . . ?
C9A Al1 C1A 110.7(5) . . ?
C13 Al1 C1A 108.0(2) . . ?
C9A Al1 C5 105.8(4) . . ?
C13 Al1 C5 114.46(16) . . ?
C1A Al1 C5 108.3(2) . . ?
C13 Al1 C9 117.8(4) . . ?
C5 Al1 C9 98.9(3) . . ?
C13 Al1 C1 120.1(2) . . ?
C5 Al1 C1 106.6(2) . . ?
C9 Al1 C1 95.5(4) . . ?
C9A Al1 Pr1 79.3(3) . . ?
C13 Al1 Pr1 171.09(11) . . ?
C1A Al1 Pr1 67.7(2) . . ?
C5 Al1 Pr1 61.47(11) . . ?
C9 Al1 Pr1 71.1(3) . . ?
C1 Al1 Pr1 56.9(2) . . ?
N1 Pr1 C1 111.0(3) . . ?
N1A Pr1 C5 135.42(19) . . ?
N1 Pr1 C5 146.0(2) . . ?
C1 Pr1 C5 80.9(2) . . ?
N1A Pr1 C17 92.6(3) . . ?
N1 Pr1 C17 90.6(3) . . ?
C1 Pr1 C17 139.55(18) . . ?
C5 Pr1 C17 100.20(10) . . ?
N1A Pr1 C1A 123.1(3) . . ?
C5 Pr1 C1A 73.26(14) . . ?
C17 Pr1 C1A 135.88(14) . . ?
N1A Pr1 Al1 120.3(2) . . ?
N1 Pr1 Al1 125.4(2) . . ?
C1 Pr1 Al1 45.19(18) . . ?
C5 Pr1 Al1 42.85(7) . . ?
C17 Pr1 Al1 141.61(7) . . ?
C1A Pr1 Al1 40.57(12) . . ?
N1 Pr1 C9 86.7(3) . . ?
C1 Pr1 C9 68.6(3) . . ?
C5 Pr1 C9 67.7(2) . . ?
C17 Pr1 C9 149.3(3) . . ?
Al1 Pr1 C9 41.7(2) . . ?
N1 Pr1 Al2 103.9(2) . . ?
C1 Pr1 Al2 99.68(18) . . ?
C5 Pr1 Al2 105.15(9) . . ?
C17 Pr1 Al2 40.54(9) . . ?
Al1 Pr1 Al2 125.50(5) . . ?
C9 Pr1 Al2 166.7(2) . . ?
N1A Pr1 Si1A 27.17(18) . . ?
C5 Pr1 Si1A 110.16(7) . . ?
C17 Pr1 Si1A 88.63(7) . . ?
C1A Pr1 Si1A 135.11(13) . . ?
Al1 Pr1 Si1A 111.34(4) . . ?
N1A Pr1 Si2A 28.18(18) . . ?
C5 Pr1 Si2A 162.21(7) . . ?
C17 Pr1 Si2A 89.73(8) . . ?
C1A Pr1 Si2A 109.55(13) . . ?
Al1 Pr1 Si2A 128.65(4) . . ?
Si1A Pr1 Si2A 54.92(5) . . ?
N1A Pr1 Al2A 105.2(2) . . ?
C5 Pr1 Al2A 110.62(9) . . ?
C17 Pr1 Al2A 37.03(8) . . ?
C1A Pr1 Al2A 103.14(14) . . ?
Al1 Pr1 Al2A 132.32(5) . . ?
Si1A Pr1 Al2A 115.76(6) . . ?
Si2A Pr1 Al2A 86.17(6) . . ?
N1A Pr1 H5A 117.9(11) . . ?
N1 Pr1 H5A 128.4(11) . . ?
C1 Pr1 H5A 99.9(11) . . ?
C5 Pr1 H5A 21.0(10) . . ?
C17 Pr1 H5A 91.4(10) . . ?
C1A Pr1 H5A 92.9(11) . . ?
Al1 Pr1 H5A 57.2(10) . . ?
C9 Pr1 H5A 67.1(10) . . ?
Al2 Pr1 H5A 110.4(10) . . ?
Si1A Pr1 H5A 91.1(11) . . ?
Si2A Pr1 H5A 146.0(11) . . ?
Al2A Pr1 H5A 114.0(10) . . ?
N1A Pr1 H17A 103.1(9) . . ?
N1 Pr1 H17A 104.4(9) . . ?
C1 Pr1 H17A 140.3(9) . . ?
C5 Pr1 H17A 79.7(9) . . ?
C17 Pr1 H17A 21.5(9) . . ?
C1A Pr1 H17A 133.1(9) . . ?
Al1 Pr1 H17A 122.3(9) . . ?
C9 Pr1 H17A 132.1(10) . . ?
Al2 Pr1 H17A 53.6(9) . . ?
Si1A Pr1 H17A 89.9(9) . . ?
Si2A Pr1 H17A 107.8(9) . . ?
Al2A Pr1 H17A 52.6(9) . . ?
H5A Pr1 H17A 69.9(14) . . ?
N1A Pr1 H17B 71.9(9) . . ?
N1 Pr1 H17B 70.0(9) . . ?
C1 Pr1 H17B 150.1(9) . . ?
C5 Pr1 H17B 115.6(9) . . ?
C17 Pr1 H17B 20.8(9) . . ?
C1A Pr1 H17B 150.6(9) . . ?
Al1 Pr1 H17B 158.3(9) . . ?
C9 Pr1 H17B 139.6(9) . . ?
Al2 Pr1 H17B 53.3(9) . . ?
Si1A Pr1 H17B 70.6(9) . . ?
Si2A Pr1 H17B 71.1(9) . . ?
Al2A Pr1 H17B 47.6(9) . . ?
H5A Pr1 H17B 101.7(13) . . ?
H17A Pr1 H17B 36.8(12) . . ?
N1 Pr1 H2C 104.8(14) . . ?
C1 Pr1 H2C 74.9(14) . . ?
C5 Pr1 H2C 109.1(14) . . ?
C17 Pr1 H2C 66.5(14) . . ?
Al1 Pr1 H2C 110.0(14) . . ?
C9 Pr1 H2C 143.4(14) . . ?
Al2 Pr1 H2C 26.3(14) . . ?
H5A Pr1 H2C 123.0(18) . . ?
H17A Pr1 H2C 79.4(17) . . ?
H17B Pr1 H2C 76.1(16) . . ?
C2 C1 Al1 103.2(5) . . ?
C2 C1 Pr1 172.1(5) . . ?
Al1 C1 Pr1 77.9(2) . . ?
C2 C1 H1A 111.1 . . ?
Al1 C1 H1A 111.1 . . ?
Pr1 C1 H1A 75.3 . . ?
C2 C1 H1B 111.1 . . ?
Al1 C1 H1B 111.1 . . ?
Pr1 C1 H1B 61.6 . . ?
H1A C1 H1B 109.1 . . ?
C4 C2 C3 107.6(7) . . ?
C4 C2 C1 117.8(6) . . ?
C3 C2 C1 104.8(6) . . ?
C4 C2 H2 108.8 . . ?
C3 C2 H2 108.8 . . ?
C1 C2 H2 108.8 . . ?
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 . . ?
C10 C9 Al1 98.3(6) . . ?
C10 C9 Pr1 128.2(7) . . ?
Al1 C9 Pr1 67.3(4) . . ?
C10 C9 H9A 112.1 . . ?
Al1 C9 H9A 112.1 . . ?
Pr1 C9 H9A 119.5 . . ?
C10 C9 H9B 112.1 . . ?
Al1 C9 H9B 112.1 . . ?
Pr1 C9 H9B 45.9 . . ?
H9A C9 H9B 109.7 . . ?
C11 C10 C12 109.7(6) . . ?
C11 C10 C9 108.8(6) . . ?
C12 C10 C9 105.7(7) . . ?
C11 C10 H10 110.8 . . ?
C12 C10 H10 110.8 . . ?
C9 C10 H10 110.8 . . ?
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 120.3(10) . . ?
C22 C21 H21A 107.2 . . ?
Al2 C21 H21A 107.2 . . ?
C22 C21 H21B 107.2 . . ?
Al2 C21 H21B 107.2 . . ?
H21A C21 H21B 106.9 . . ?
C24 C22 C21 116.4(13) . . ?
C24 C22 C23 110.5(13) . . ?
C21 C22 C23 98.7(11) . . ?
C24 C22 H22 110.2 . . ?
C21 C22 H22 110.2 . . ?
C23 C22 H22 110.2 . . ?
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 C25 Al2 121.7(6) . . ?
C26 C25 H25A 106.9 . . ?
Al2 C25 H25A 106.9 . . ?
C26 C25 H25B 106.9 . . ?
Al2 C25 H25B 106.9 . . ?
H25A C25 H25B 106.7 . . ?
C28 C26 C27 110.9(6) . . ?
C28 C26 C25 110.5(6) . . ?
C27 C26 C25 109.7(6) . . ?
C28 C26 H26 108.6 . . ?
C27 C26 H26 108.6 . . ?
C25 C26 H26 108.6 . . ?
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 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C21 Al2 C25 104.4(5) . . ?
C21 Al2 C17 119.5(5) . . ?
C25 Al2 C17 110.1(3) . . ?
C21 Al2 Pr1 137.7(4) . . ?
C25 Al2 Pr1 115.4(3) . . ?
C17 Al2 Pr1 60.13(13) . . ?
C21 Al2 H2C 124(2) . . ?
C25 Al2 H2C 98(2) . . ?
C17 Al2 H2C 99(2) . . ?
Pr1 Al2 H2C 39(2) . . ?
Si2 N1 Si1 121.8(6) . . ?
Si2 N1 Pr1 124.9(5) . . ?
Si1 N1 Pr1 113.2(4) . . ?
N1 Si1 C33 113.5(4) . . ?
N1 Si1 C32 106.0(4) . . ?
C33 Si1 C32 107.7(5) . . ?
N1 Si1 C34 112.4(5) . . ?
C33 Si1 C34 108.6(5) . . ?
C32 Si1 C34 108.3(4) . . ?
N1 Si1 Pr1 39.1(3) . . ?
C33 Si1 Pr1 127.5(4) . . ?
C32 Si1 Pr1 67.0(2) . . ?
C34 Si1 Pr1 123.0(3) . . ?
N1 Si2 C29 110.1(5) . . ?
N1 Si2 C30 116.6(5) . . ?
C29 Si2 C30 109.5(5) . . ?
N1 Si2 C31 108.6(4) . . ?
C29 Si2 C31 104.9(5) . . ?
C30 Si2 C31 106.6(4) . . ?
C2A C1A Al1 129.4(5) . . ?
C2A C1A Pr1 122.7(5) . . ?
Al1 C1A Pr1 71.7(2) . . ?
C2A C1A H1C 104.9 . . ?
Al1 C1A H1C 104.9 . . ?
Pr1 C1A H1C 120.7 . . ?
C2A C1A H1D 104.9 . . ?
Al1 C1A H1D 104.9 . . ?
Pr1 C1A H1D 33.9 . . ?
H1C C1A H1D 105.8 . . ?
C1A C2A C4A 111.8(6) . . ?
C1A C2A C3A 112.2(7) . . ?
C4A C2A C3A 107.7(7) . . ?
C1A C2A H2A 108.4 . . ?
C4A C2A H2A 108.4 . . ?
C3A C2A H2A 108.4 . . ?
C2A C3A H3D 109.5 . . ?
C2A C3A H3E 109.5 . . ?
H3D C3A H3E 109.5 . . ?
C2A C3A H3F 109.5 . . ?
H3D C3A H3F 109.5 . . ?
H3E C3A H3F 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 . . ?
C10A C9A Al1 135.1(8) . . ?
C10A C9A H9C 103.4 . . ?
Al1 C9A H9C 103.4 . . ?
C10A C9A H9D 103.4 . . ?
Al1 C9A H9D 103.4 . . ?
H9C C9A H9D 105.2 . . ?
C11A C10A C9A 107.4(11) . . ?
C11A C10A C12A 110.8(10) . . ?
C9A C10A C12A 127.4(10) . . ?
C11A C10A H10A 102.7 . . ?
C9A C10A H10A 102.7 . . ?
C12A C10A H10A 102.7 . . ?
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 Al2A 111.0(10) . . ?
C22A C21A H21C 109.4 . . ?
Al2A C21A H21C 109.4 . . ?
C22A C21A H21D 109.4 . . ?
Al2A C21A H21D 109.4 . . ?
H21C C21A H21D 108.0 . . ?
C23A C22A C21A 127.6(15) . . ?
C23A C22A C24A 110.9(16) . . ?
C21A C22A C24A 107.1(15) . . ?
C23A C22A H22A 102.7 . . ?
C21A C22A H22A 102.7 . . ?
C24A C22A H22A 102.7 . . ?
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 . . ?
C26A C25A Al2A 120.1(6) . . ?
C26A C25A H25C 107.3 . . ?
Al2A C25A H25C 107.3 . . ?
C26A C25A H25D 107.3 . . ?
Al2A C25A H25D 107.3 . . ?
H25C C25A H25D 106.9 . . ?
C27A C26A C28A 111.8(7) . . ?
C27A C26A C25A 115.9(8) . . ?
C28A C26A C25A 112.6(7) . . ?
C27A C26A H26A 105.1 . . ?
C28A C26A H26A 105.1 . . ?
C25A C26A H26A 105.1 . . ?
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 . . ?
Si2A C29A H29D 109.5 . . ?
Si2A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
Si2A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
Si2A C30A H30D 109.5 . . ?
Si2A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
Si2A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
Si2A C31A H31D 109.5 . . ?
Si2A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
Si2A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
Si1A C32A H32D 109.5 . . ?
Si1A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
Si1A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
Si1A C33A H33D 109.5 . . ?
Si1A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
Si1A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
Si1A C34A H34D 109.5 . . ?
Si1A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
Si1A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C25A Al2A C17 118.0(3) . . ?
C25A Al2A C21A 124.2(4) . . ?
C17 Al2A C21A 109.1(4) . . ?
C25A Al2A Pr1 120.8(3) . . ?
C17 Al2A Pr1 55.40(12) . . ?
C21A Al2A Pr1 109.6(3) . . ?
C25A Al2A H2B 150(3) . . ?
C17 Al2A H2B 85(3) . . ?
C21A Al2A H2B 56(3) . . ?
Pr1 Al2A H2B 55(3) . . ?
Si1A N1A Si2A 123.7(5) . . ?
Si1A N1A Pr1 118.1(3) . . ?
Si2A N1A Pr1 116.7(4) . . ?
N1A Si1A C33A 112.9(4) . . ?
N1A Si1A C34A 112.7(3) . . ?
C33A Si1A C34A 108.5(3) . . ?
N1A Si1A C32A 106.9(3) . . ?
C33A Si1A C32A 108.7(3) . . ?
C34A Si1A C32A 107.0(3) . . ?
N1A Si1A Pr1 34.7(2) . . ?
C33A Si1A Pr1 122.99(18) . . ?
C34A Si1A Pr1 126.1(2) . . ?
C32A Si1A Pr1 72.2(2) . . ?
N1A Si2A C30A 113.0(4) . . ?
N1A Si2A C31A 111.8(4) . . ?
C30A Si2A C31A 108.7(3) . . ?
N1A Si2A C29A 107.6(4) . . ?
C30A Si2A C29A 110.1(3) . . ?
C31A Si2A C29A 105.4(4) . . ?
N1A Si2A Pr1 35.1(3) . . ?
C30A Si2A Pr1 110.4(2) . . ?
C31A Si2A Pr1 137.3(2) . . ?
C29A Si2A Pr1 76.4(3) . . ?
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 1.544(4) . ?
C5 Al1 2.102(3) . ?
C5 Pr1 2.715(4) . ?
C5 H5A 0.97(5) . ?
C5 H5B 1.00(5) . ?
C6 C7 1.524(5) . ?
C6 C8 1.527(5) . ?
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 . ?
C13 C14 1.536(5) . ?
C13 Al1 1.983(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.507(6) . ?
C14 C16 1.524(6) . ?
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 1.550(5) . ?
C17 Al2A 2.054(5) . ?
C17 Al2 2.105(5) . ?
C17 Pr1 2.808(3) . ?
C17 H17A 1.03(4) . ?
C17 H17B 1.00(4) . ?
C18 C20 1.507(5) . ?
C18 C19 1.517(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 . ?
Al1 C9A 1.937(12) . ?
Al1 C1A 2.051(6) . ?
Al1 C9 2.158(13) . ?
Al1 C1 2.173(8) . ?
Al1 Pr1 2.9944(12) . ?
Pr1 N1A 2.136(8) . ?
Pr1 N1 2.356(9) . ?
Pr1 C1 2.565(8) . ?
Pr1 C1A 2.919(7) . ?
Pr1 C9 3.071(14) . ?
Pr1 Al2 3.182(4) . ?
Pr1 Si1A 3.3076(15) . ?
Pr1 Si2A 3.3157(17) . ?
Pr1 Al2A 3.408(3) . ?
Pr1 H5A 2.55(5) . ?
Pr1 C17 2.808(4) . ?
Pr1 H17A 2.55(4) . ?
Pr1 H17B 2.59(4) . ?
Pr1 H2C 2.22(5) . ?
C1 C2 1.619(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C4 1.335(13) . ?
C2 C3 1.547(10) . ?
C2 H2 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 . ?
C9 C10 1.717(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.501(9) . ?
C10 C12 1.520(9) . ?
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 1.55(2) . ?
C21 Al2 1.822(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C24 1.51(2) . ?
C22 C23 1.76(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 . ?
C25 C26 1.576(10) . ?
C25 Al2 2.003(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C28 1.516(9) . ?
C26 C27 1.538(10) . ?
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 . ?
C29 Si2 1.855(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si2 1.861(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si2 1.927(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Si1 1.892(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si1 1.863(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si1 1.901(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Al2 H2C 1.55(5) . ?
N1 Si2 1.730(8) . ?
N1 Si1 1.738(9) . ?
C1A C2A 1.517(10) . ?
C1A H1C 0.9900 . ?
C1A H1D 0.9900 . ?
C2A C4A 1.519(11) . ?
C2A C3A 1.538(12) . ?
C2A H2A 1.0000 . ?
C3A H3D 0.9800 . ?
C3A H3E 0.9800 . ?
C3A H3F 0.9800 . ?
C4A H4D 0.9800 . ?
C4A H4E 0.9800 . ?
C4A H4F 0.9800 . ?
C9A C10A 1.417(16) . ?
C9A H9C 0.9900 . ?
C9A H9D 0.9900 . ?
C10A C11A 1.369(17) . ?
C10A C12A 1.506(14) . ?
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 1.50(2) . ?
C21A Al2A 2.197(12) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A C23A 1.37(2) . ?
C22A C24A 1.55(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 . ?
C25A C26A 1.533(11) . ?
C25A Al2A 1.967(9) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.464(11) . ?
C26A C28A 1.508(10) . ?
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 . ?
C29A Si2A 1.890(9) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A Si2A 1.851(6) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A Si2A 1.889(6) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A Si1A 1.892(7) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A Si1A 1.862(5) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A Si1A 1.884(6) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
Al2A H2B 1.63(7) . ?
N1A Si1A 1.712(8) . ?
N1A Si2A 1.752(6) . ?
