# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_3-4_em385_Mono_a
_database_code_depnum_ccdc_archive 'CCDC 2249265'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2023-03-16 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H120 Al2 La3 N Si2'
_chemical_formula_weight         1802.78

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'
La La -0.2871 2.4523 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   9.0290(7)
_cell_length_b                   28.770(2)
_cell_length_c                   16.0887(13)
_cell_angle_alpha                90
_cell_angle_beta                 89.983(2)
_cell_angle_gamma                90
_cell_volume                     4179.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6192
_cell_measurement_theta_min      2.255
_cell_measurement_theta_max      24.93

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             1844
_exptl_transmission_factor_min   0.6076
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    1.601
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36003
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.266
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8677
_reflns_number_gt                6521
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_vrf_PLAT305_3-4em385_Mono_a     
;
PROBLEM: Isolated Hydrogen Atom   (Outside Bond Range ??)     H2 Check 
RESPONSE: It seems that a hydrogen atom is located between two 
          La atoms with elongated "bonds".
;

_vrf_PLAT250_3-4_em385_Mono_a    
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        5.2 Note  
RESPONSE:The structure was hard to find and hard to refine, restrains 
         were necessary.
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin,Disorder'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0914P)²+36.5539P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8677
_refine_ls_number_parameters     715
_refine_ls_number_restraints     2175
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 1.2420(12) 0.2909(3) 0.3729(6) 0.066(3) Uani 1 1 d DG U . . .
C2 C 1.1242(13) 0.2758(3) 0.4216(6) 0.062(3) Uani 1 1 d G U . . .
C3 C 1.0378(11) 0.3080(4) 0.4642(6) 0.069(3) Uani 1 1 d G U . . .
H3 H 0.9573 0.2977 0.4975 0.083 Uiso 1 1 calc R U . . .
C4 C 1.0692(13) 0.3552(3) 0.4581(6) 0.071(3) Uani 1 1 d G U . . .
H4 H 1.0102 0.3771 0.4872 0.086 Uiso 1 1 calc R U . . .
C5 C 1.1871(14) 0.3702(3) 0.4094(7) 0.071(3) Uani 1 1 d G U . . .
H5 H 1.2086 0.4024 0.4052 0.085 Uiso 1 1 calc R U . . .
C6 C 1.2735(12) 0.3380(4) 0.3668(6) 0.070(3) Uani 1 1 d G U . . .
H6 H 1.3540 0.3483 0.3335 0.084 Uiso 1 1 calc R U . . .
C25 C 0.563(3) 0.2761(4) 0.5898(14) 0.042(3) Uani 0.517(9) 1 d G U P A 1
C26 C 0.458(2) 0.3087(7) 0.5649(12) 0.044(3) Uani 0.517(9) 1 d G U P A 1
H26 H 0.3664 0.2988 0.5423 0.053 Uiso 0.517(9) 1 calc R U P A 1
C27 C 0.488(2) 0.3559(6) 0.5731(13) 0.044(3) Uani 0.517(9) 1 d G U P A 1
H27 H 0.4168 0.3782 0.5561 0.053 Uiso 0.517(9) 1 calc R U P A 1
C28 C 0.623(3) 0.3704(5) 0.6062(15) 0.044(4) Uani 0.517(9) 1 d G U P A 1
H28 H 0.6431 0.4026 0.6118 0.053 Uiso 0.517(9) 1 calc R U P A 1
C29 C 0.727(2) 0.3378(7) 0.6311(12) 0.043(3) Uani 0.517(9) 1 d G U P A 1
H29 H 0.8190 0.3477 0.6537 0.052 Uiso 0.517(9) 1 calc R U P A 1
C30 C 0.697(2) 0.2906(6) 0.6229(13) 0.043(3) Uani 0.517(9) 1 d G U P A 1
C32 C 0.168(3) 0.2902(7) 0.7085(11) 0.035(3) Uani 0.517(9) 1 d G U P A 1
C33 C 0.166(3) 0.3376(7) 0.6915(9) 0.034(3) Uani 0.517(9) 1 d G U P A 1
H33 H 0.1516 0.3482 0.6362 0.041 Uiso 0.517(9) 1 calc R U P A 1
C34 C 0.186(4) 0.3695(5) 0.7554(12) 0.037(3) Uani 0.517(9) 1 d G U P A 1
H34 H 0.1849 0.4019 0.7438 0.044 Uiso 0.517(9) 1 calc R U P A 1
C35 C 0.207(3) 0.3540(6) 0.8364(10) 0.036(3) Uani 0.517(9) 1 d G U P A 1
H35 H 0.2209 0.3758 0.8801 0.043 Uiso 0.517(9) 1 calc R U P A 1
C36 C 0.209(2) 0.3066(7) 0.8534(9) 0.035(3) Uani 0.517(9) 1 d G U P A 1
H36 H 0.2234 0.2960 0.9087 0.042 Uiso 0.517(9) 1 calc R U P A 1
C37 C 0.189(3) 0.2747(5) 0.7894(13) 0.035(3) Uani 0.517(9) 1 d G U P A 1
C7 C 1.318(3) 0.2500 0.3455(14) 0.069(4) Uani 1 2 d DS TU P . .
H7 H 1.4062 0.2500 0.3134 0.082 Uiso 1 2 calc R U P . .
C8 C 1.1882(13) 0.2089(4) 0.1018(6) 0.073(3) Uani 1 1 d DG U . . .
C9 C 1.2198(11) 0.1616(4) 0.1019(7) 0.075(3) Uani 1 1 d G U . . .
H9 H 1.3117 0.1508 0.1231 0.090 Uiso 1 1 calc R U . . .
C10 C 1.1169(14) 0.1301(3) 0.0710(7) 0.083(3) Uani 1 1 d G U . . .
H10 H 1.1385 0.0978 0.0710 0.100 Uiso 1 1 calc R U . . .
C11 C 0.9823(12) 0.1459(4) 0.0399(6) 0.084(3) Uani 1 1 d G U . . .
H11 H 0.9120 0.1244 0.0188 0.101 Uiso 1 1 calc R U . . .
C12 C 0.9507(11) 0.1932(4) 0.0398(6) 0.084(3) Uani 1 1 d G U . . .
H12 H 0.8587 0.2040 0.0186 0.101 Uiso 1 1 calc R U . . .
C13 C 1.0536(15) 0.2247(3) 0.0708(7) 0.074(3) Uani 1 1 d G U . . .
C14 C 1.267(3) 0.2500 0.1235(12) 0.074(4) Uani 1 2 d DS TU P . .
H14 H 1.3611 0.2500 0.1496 0.088 Uiso 1 2 calc R U P . .
C15 C 0.9094(16) 0.3435(5) 0.2627(11) 0.067(3) Uani 1 1 d . U . . .
H15A H 0.8805 0.3763 0.2632 0.080 Uiso 0.573(18) 1 calc R U P B 1
H15B H 0.9751 0.3371 0.3098 0.080 Uiso 0.573(18) 1 calc R U P B 1
H15C H 0.9612 0.3364 0.2107 0.080 Uiso 0.573(18) 1 calc R U P B 1
H15D H 0.9454 0.3309 0.3156 0.080 Uiso 0.427(18) 1 calc R U P B 2
H15E H 0.9914 0.3451 0.2229 0.080 Uiso 0.427(18) 1 calc R U P B 2
H15F H 0.8691 0.3747 0.2717 0.080 Uiso 0.427(18) 1 calc R U P B 2
H1 H 0.487(10) 0.410(4) 0.742(8) 0.05(3) Uiso 1 1 d . . . . .
H2 H 0.530(14) 0.2500 0.777(8) 0.06(6) Uiso 1 2 d DS . P . .
La1 La 0.48192(5) 0.32657(2) 0.75017(6) 0.02607(16) Uani 1 1 d D U . . .
La2 La 1.06173(14) 0.2500 0.24684(11) 0.0628(4) Uani 1 2 d S TU P B .
Al2 Al 0.4693(4) 0.46581(10) 0.7510(5) 0.0538(8) Uani 1 1 d . U . . .
N1 N 0.809(2) 0.2500 0.2692(9) 0.064(3) Uani 1 2 d S TU P . .
C16 C 0.672(5) 0.3136(11) 0.3888(16) 0.065(7) Uani 0.573(18) 1 d . U P B 1
H16A H 0.7542 0.3056 0.4255 0.097 Uiso 0.573(18) 1 calc R U P B 1
H16B H 0.5867 0.2936 0.4013 0.097 Uiso 0.573(18) 1 calc R U P B 1
H16C H 0.6437 0.3462 0.3976 0.097 Uiso 0.573(18) 1 calc R U P B 1
C17 C 0.602(4) 0.3199(11) 0.1856(16) 0.059(6) Uani 0.573(18) 1 d . U P B 1
H17A H 0.6566 0.3357 0.1411 0.089 Uiso 0.573(18) 1 calc R U P B 1
H17B H 0.5246 0.3406 0.2069 0.089 Uiso 0.573(18) 1 calc R U P B 1
H17C H 0.5567 0.2915 0.1636 0.089 Uiso 0.573(18) 1 calc R U P B 1
C24 C 0.796(5) 0.2500 0.836(2) 0.038(6) Uani 0.517(9) 2 d S TU P A 1
H24 H 0.8828 0.2500 0.8033 0.045 Uiso 0.517(9) 2 calc R U P A 1
C23 C 0.582(2) 0.2731(5) 0.9010(12) 0.034(4) Uani 0.517(9) 1 d G U P A 1
C22 C 0.480(2) 0.3046(7) 0.9321(11) 0.038(4) Uani 0.517(9) 1 d G U P A 1
H22 H 0.3892 0.2937 0.9554 0.046 Uiso 0.517(9) 1 calc R U P A 1
C21 C 0.509(2) 0.3520(6) 0.9291(14) 0.040(4) Uani 0.517(9) 1 d G U P A 1
H21 H 0.4385 0.3735 0.9503 0.048 Uiso 0.517(9) 1 calc R U P A 1
C20 C 0.641(3) 0.3679(5) 0.8950(16) 0.041(5) Uani 0.517(9) 1 d G U P A 1
H20 H 0.6608 0.4003 0.8930 0.049 Uiso 0.517(9) 1 calc R U P A 1
C19 C 0.744(2) 0.3365(8) 0.8640(12) 0.040(5) Uani 0.517(9) 1 d G U P A 1
H19 H 0.8339 0.3473 0.8407 0.048 Uiso 0.517(9) 1 calc R U P A 1
C18 C 0.714(2) 0.2890(7) 0.8670(12) 0.043(5) Uani 0.517(9) 1 d G U P A 1
C31 C 0.781(5) 0.2500 0.6367(19) 0.037(5) Uani 0.517(9) 2 d S TU P A 1
H31 H 0.8824 0.2500 0.6533 0.045 Uiso 0.517(9) 2 calc R U P A 1
C38 C 0.159(4) 0.2500 0.661(2) 0.035(6) Uani 0.517(9) 2 d S TU P A 1
H38 H 0.1475 0.2500 0.6023 0.042 Uiso 0.517(9) 2 calc R U P A 1
Si1 Si 0.7322(12) 0.3046(4) 0.2714(6) 0.054(3) Uani 0.573(18) 1 d . U P B 1
C16A C 0.591(6) 0.3170(16) 0.286(2) 0.073(8) Uani 0.427(18) 1 d . U P B 2
H16D H 0.5367 0.3433 0.2619 0.110 Uiso 0.427(18) 1 calc R U P B 2
H16E H 0.6236 0.3250 0.3421 0.110 Uiso 0.427(18) 1 calc R U P B 2
H16F H 0.5263 0.2897 0.2880 0.110 Uiso 0.427(18) 1 calc R U P B 2
C17A C 0.670(6) 0.3145(17) 0.130(2) 0.073(9) Uani 0.427(18) 1 d . U P B 2
H17D H 0.5861 0.3354 0.1401 0.109 Uiso 0.427(18) 1 calc R U P B 2
H17E H 0.6335 0.2852 0.1064 0.109 Uiso 0.427(18) 1 calc R U P B 2
H17F H 0.7388 0.3291 0.0908 0.109 Uiso 0.427(18) 1 calc R U P B 2
C24A C 0.463(5) 0.2500 0.941(2) 0.035(6) Uani 0.483(9) 2 d S TU P A 2
H24A H 0.3661 0.2500 0.9648 0.042 Uiso 0.483(9) 2 calc R U P A 2
C23A C 0.565(2) 0.2929(6) 0.9166(13) 0.038(4) Uani 0.483(9) 1 d G U P A 2
C22A C 0.546(2) 0.3406(7) 0.9257(14) 0.042(4) Uani 0.483(9) 1 d G U P A 2
H22A H 0.4693 0.3523 0.9600 0.050 Uiso 0.483(9) 1 calc R U P A 2
C21A C 0.640(3) 0.3712(5) 0.8845(15) 0.041(5) Uani 0.483(9) 1 d G U P A 2
H21A H 0.6274 0.4038 0.8908 0.049 Uiso 0.483(9) 1 calc R U P A 2
C20A C 0.753(2) 0.3541(6) 0.8343(12) 0.036(4) Uani 0.483(9) 1 d G U P A 2
H20A H 0.8173 0.3750 0.8062 0.043 Uiso 0.483(9) 1 calc R U P A 2
C19A C 0.772(2) 0.3064(7) 0.8252(11) 0.038(4) Uani 0.483(9) 1 d G U P A 2
H19A H 0.8490 0.2948 0.7908 0.045 Uiso 0.483(9) 1 calc R U P A 2
C18A C 0.678(3) 0.2759(5) 0.8663(13) 0.038(4) Uani 0.483(9) 1 d G U P A 2
C31A C 0.503(5) 0.2500 0.546(2) 0.044(6) Uani 0.483(9) 2 d S TU P A 2
H31A H 0.4319 0.2500 0.5023 0.053 Uiso 0.483(9) 2 calc R U P A 2
C30A C 0.771(2) 0.3103(7) 0.6539(11) 0.042(4) Uani 0.483(9) 1 d G U P A 2
H30A H 0.8569 0.3031 0.6851 0.050 Uiso 0.483(9) 1 calc R U P A 2
C29A C 0.733(2) 0.3565(6) 0.6393(12) 0.041(5) Uani 0.483(9) 1 d G U P A 2
H29A H 0.7936 0.3807 0.6604 0.049 Uiso 0.483(9) 1 calc R U P A 2
C28A C 0.607(3) 0.3671(5) 0.5937(13) 0.042(5) Uani 0.483(9) 1 d G U P A 2
H28A H 0.5810 0.3986 0.5837 0.051 Uiso 0.483(9) 1 calc R U P A 2
C27A C 0.518(2) 0.3316(7) 0.5628(12) 0.053(5) Uani 0.483(9) 1 d G U P A 2
H27A H 0.4317 0.3389 0.5316 0.063 Uiso 0.483(9) 1 calc R U P A 2
C26A C 0.556(3) 0.2855(6) 0.5774(14) 0.042(5) Uani 0.483(9) 1 d G U P A 2
C25A C 0.682(3) 0.2748(5) 0.6230(14) 0.043(3) Uani 0.483(9) 1 d G U P A 2
C32A C 0.191(4) 0.2768(11) 0.723(2) 0.048(5) Uani 0.483(9) 1 d . U P A 2
C33A C 0.181(3) 0.3066(12) 0.666(2) 0.045(5) Uani 0.483(9) 1 d . U P A 2
H33A H 0.1735 0.2966 0.6100 0.054 Uiso 0.483(9) 1 calc R U P A 2
C34A C 0.183(4) 0.3544(11) 0.684(2) 0.046(5) Uani 0.483(9) 1 d . U P A 2
H34A H 0.1857 0.3766 0.6405 0.055 Uiso 0.483(9) 1 calc R U P A 2
C35A C 0.179(5) 0.3686(10) 0.767(2) 0.049(5) Uani 0.483(9) 1 d . U P A 2
H35A H 0.1743 0.4009 0.7788 0.059 Uiso 0.483(9) 1 calc R U P A 2
C36A C 0.183(4) 0.3362(12) 0.834(2) 0.049(5) Uani 0.483(9) 1 d . U P A 2
H36A H 0.1801 0.3448 0.8907 0.059 Uiso 0.483(9) 1 calc R U P A 2
C37A C 0.191(5) 0.2837(13) 0.802(2) 0.044(5) Uani 0.483(9) 1 d . U P A 2
C38A C 0.187(5) 0.2500 0.865(3) 0.043(7) Uani 0.483(9) 2 d S TU P A 2
H38A H 0.1830 0.2500 0.9237 0.052 Uiso 0.483(9) 2 calc R U P A 2
Si2A Si 0.757(2) 0.3038(6) 0.2195(10) 0.067(4) Uani 0.427(18) 1 d . U P B 2
C1_1 C 0.317(7) 0.4890(14) 0.826(3) 0.091(7) Uani 0.363(13) 1 d D U P C 1
H1A_1 H 0.2235 0.4779 0.8005 0.109 Uiso 0.363(13) 1 calc R U P C 1
H1AB_1 H 0.3300 0.4699 0.8766 0.109 Uiso 0.363(13) 1 calc R U P C 1
C2_1 C 0.277(5) 0.5355(13) 0.859(3) 0.097(7) Uani 0.363(13) 1 d D U P C 1
H2_1 H 0.2056 0.5501 0.8194 0.116 Uiso 0.363(13) 1 calc R U P C 1
C3_1 C 0.413(6) 0.5646(17) 0.860(4) 0.101(10) Uani 0.363(13) 1 d D U P C 1
H3A_1 H 0.3897 0.5956 0.8819 0.151 Uiso 0.363(13) 1 calc R U P C 1
H3B_1 H 0.4882 0.5500 0.8957 0.151 Uiso 0.363(13) 1 calc R U P C 1
H3C_1 H 0.4521 0.5675 0.8035 0.151 Uiso 0.363(13) 1 calc R U P C 1
C4_1 C 0.204(7) 0.5342(17) 0.942(3) 0.099(10) Uani 0.363(13) 1 d D U P C 1
H4A_1 H 0.1809 0.5659 0.9602 0.148 Uiso 0.363(13) 1 calc R U P C 1
H4B_1 H 0.1124 0.5160 0.9387 0.148 Uiso 0.363(13) 1 calc R U P C 1
H4C_1 H 0.2709 0.5196 0.9826 0.148 Uiso 0.363(13) 1 calc R U P C 1
C1_2 C 0.659(4) 0.493(2) 0.708(3) 0.098(7) Uani 0.363(13) 1 d D U P C 1
H1A_2 H 0.6593 0.4887 0.6471 0.118 Uiso 0.363(13) 1 calc R U P C 1
H1AB_2 H 0.6553 0.5268 0.7187 0.118 Uiso 0.363(13) 1 calc R U P C 1
C2_2 C 0.805(4) 0.4760(13) 0.740(3) 0.102(7) Uani 0.363(13) 1 d D U P C 1
H2_2 H 0.8000 0.4416 0.7479 0.122 Uiso 0.363(13) 1 calc R U P C 1
C3_2 C 0.827(6) 0.499(2) 0.822(2) 0.111(9) Uani 0.363(13) 1 d D U P C 1
H3A_2 H 0.9219 0.4892 0.8455 0.167 Uiso 0.363(13) 1 calc R U P C 1
H3B_2 H 0.8273 0.5329 0.8143 0.167 Uiso 0.363(13) 1 calc R U P C 1
H3C_2 H 0.7464 0.4903 0.8594 0.167 Uiso 0.363(13) 1 calc R U P C 1
C4_2 C 0.929(4) 0.487(2) 0.681(3) 0.104(9) Uani 0.363(13) 1 d D U P C 1
H4A_2 H 0.9114 0.4714 0.6275 0.157 Uiso 0.363(13) 1 calc R U P C 1
H4B_2 H 0.9337 0.5207 0.6719 0.157 Uiso 0.363(13) 1 calc R U P C 1
H4C_2 H 1.0229 0.4762 0.7043 0.157 Uiso 0.363(13) 1 calc R U P C 1
C1_3 C 0.394(4) 0.4800(10) 0.643(3) 0.053(5) Uani 0.363(13) 1 d D U P C 1
H1A_3 H 0.4716 0.4726 0.6014 0.063 Uiso 0.363(13) 1 calc R U P C 1
H1AB_3 H 0.3090 0.4590 0.6315 0.063 Uiso 0.363(13) 1 calc R U P C 1
C2_3 C 0.343(3) 0.5284(10) 0.627(2) 0.051(5) Uani 0.363(13) 1 d D U P C 1
H2_3 H 0.2905 0.5396 0.6783 0.061 Uiso 0.363(13) 1 calc R U P C 1
C3_3 C 0.477(3) 0.5586(10) 0.614(2) 0.048(6) Uani 0.363(13) 1 d D U P C 1
H3A_3 H 0.4456 0.5907 0.6041 0.073 Uiso 0.363(13) 1 calc R U P C 1
H3B_3 H 0.5402 0.5575 0.6637 0.073 Uiso 0.363(13) 1 calc R U P C 1
H3C_3 H 0.5331 0.5472 0.5661 0.073 Uiso 0.363(13) 1 calc R U P C 1
C4_3 C 0.242(4) 0.5340(14) 0.555(3) 0.066(8) Uani 0.363(13) 1 d D U P C 1
H4A_3 H 0.2146 0.5668 0.5492 0.099 Uiso 0.363(13) 1 calc R U P C 1
H4B_3 H 0.2929 0.5237 0.5042 0.099 Uiso 0.363(13) 1 calc R U P C 1
H4C_3 H 0.1531 0.5152 0.5634 0.099 Uiso 0.363(13) 1 calc R U P C 1
C1_4 C 0.368(4) 0.4737(8) 0.8559(18) 0.076(5) Uani 0.637(13) 1 d D U P C 2
H1A_4 H 0.2917 0.4489 0.8572 0.091 Uiso 0.637(13) 1 calc R U P C 2
H1AB_4 H 0.4414 0.4652 0.8989 0.091 Uiso 0.637(13) 1 calc R U P C 2
C2_4 C 0.293(3) 0.5155(8) 0.8883(16) 0.084(5) Uani 0.637(13) 1 d D U P C 2
H2_4 H 0.2238 0.5267 0.8440 0.100 Uiso 0.637(13) 1 calc R U P C 2
C3_4 C 0.405(4) 0.5531(9) 0.902(2) 0.101(8) Uani 0.637(13) 1 d D U P C 2
H3A_4 H 0.3550 0.5809 0.9239 0.151 Uiso 0.637(13) 1 calc R U P C 2
H3B_4 H 0.4785 0.5424 0.9428 0.151 Uiso 0.637(13) 1 calc R U P C 2
H3C_4 H 0.4538 0.5606 0.8498 0.151 Uiso 0.637(13) 1 calc R U P C 2
C4_4 C 0.203(4) 0.5089(11) 0.9656(18) 0.097(8) Uani 0.637(13) 1 d D U P C 2
H4A_4 H 0.1582 0.5385 0.9818 0.145 Uiso 0.637(13) 1 calc R U P C 2
H4B_4 H 0.1249 0.4860 0.9551 0.145 Uiso 0.637(13) 1 calc R U P C 2
H4C_4 H 0.2673 0.4977 1.0104 0.145 Uiso 0.637(13) 1 calc R U P C 2
C1_5 C 0.662(3) 0.4955(11) 0.780(2) 0.088(5) Uani 0.637(13) 1 d D U P C 2
H1A_5 H 0.6376 0.5261 0.8049 0.105 Uiso 0.637(13) 1 calc R U P C 2
H1AB_5 H 0.7050 0.4766 0.8256 0.105 Uiso 0.637(13) 1 calc R U P C 2
C2_5 C 0.786(2) 0.5043(7) 0.7211(16) 0.090(5) Uani 0.637(13) 1 d D U P C 2
H2_5 H 0.7424 0.5120 0.6656 0.108 Uiso 0.637(13) 1 calc R U P C 2
C3_5 C 0.871(3) 0.4596(7) 0.714(2) 0.092(7) Uani 0.637(13) 1 d D U P C 2
H3A_5 H 0.9534 0.4639 0.6750 0.138 Uiso 0.637(13) 1 calc R U P C 2
H3B_5 H 0.9087 0.4507 0.7683 0.138 Uiso 0.637(13) 1 calc R U P C 2
H3C_5 H 0.8048 0.4352 0.6927 0.138 Uiso 0.637(13) 1 calc R U P C 2
C4_5 C 0.884(2) 0.5433(7) 0.747(3) 0.100(7) Uani 0.637(13) 1 d D U P C 2
H4A_5 H 0.9626 0.5474 0.7054 0.150 Uiso 0.637(13) 1 calc R U P C 2
H4B_5 H 0.8257 0.5720 0.7507 0.150 Uiso 0.637(13) 1 calc R U P C 2
H4C_5 H 0.9280 0.5363 0.8009 0.150 Uiso 0.637(13) 1 calc R U P C 2
C1_6 C 0.327(3) 0.4738(7) 0.6412(17) 0.064(5) Uani 0.637(13) 1 d D U P C 2
H1A_6 H 0.3505 0.4474 0.6040 0.077 Uiso 0.637(13) 1 calc R U P C 2
H1AB_6 H 0.2241 0.4690 0.6606 0.077 Uiso 0.637(13) 1 calc R U P C 2
C2_6 C 0.325(3) 0.5157(6) 0.5885(13) 0.070(4) Uani 0.637(13) 1 d D U P C 2
H2_6 H 0.4254 0.5176 0.5631 0.084 Uiso 0.637(13) 1 calc R U P C 2
C3_6 C 0.307(3) 0.5589(7) 0.6375(16) 0.081(6) Uani 0.637(13) 1 d D U P C 2
H3A_6 H 0.3058 0.5857 0.5998 0.121 Uiso 0.637(13) 1 calc R U P C 2
H3B_6 H 0.2134 0.5577 0.6684 0.121 Uiso 0.637(13) 1 calc R U P C 2
H3C_6 H 0.3895 0.5619 0.6765 0.121 Uiso 0.637(13) 1 calc R U P C 2
C4_6 C 0.219(3) 0.5148(10) 0.5172(15) 0.078(7) Uani 0.637(13) 1 d D U P C 2
H4A_6 H 0.2258 0.5441 0.4864 0.117 Uiso 0.637(13) 1 calc R U P C 2
H4B_6 H 0.2433 0.4889 0.4802 0.117 Uiso 0.637(13) 1 calc R U P C 2
H4C_6 H 0.1175 0.5110 0.5382 0.117 Uiso 0.637(13) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.430(13) . ?
C1 La2 2.855(12) . ?
C2 C3 1.3900 . ?
C2 C2 1.487(15) 4_565 ?
C2 La2 2.963(10) . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C25 C25 1.50(3) 4_565 ?
C25 La1 3.05(2) . ?
C26 C27 1.3900 . ?
C26 La1 3.032(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 La1 2.971(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 La1 2.93(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 La1 2.94(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.41(3) . ?
C30 La1 3.01(2) . ?
C32 C38 1.39(3) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C32 La1 3.10(2) . ?
C33 C34 1.3900 . ?
C33 La1 3.02(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 La1 2.94(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 La1 2.95(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 La1 3.03(2) . ?
C36 H36 0.9500 . ?
C37 C37 1.42(3) 4_565 ?
C37 La1 3.10(3) . ?
C7 C1 1.430(13) 4_565 ?
C7 La2 2.80(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 C14 1.423(14) . ?
C8 La2 2.854(10) . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C13 1.456(18) 4_565 ?
C13 La2 2.926(11) . ?
C14 C8 1.423(14) 4_565 ?
C14 La2 2.71(2) . ?
C14 H14 0.9500 . ?
C15 Si2A 1.92(2) . ?
C15 Si1 1.956(17) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
La1 C21A 2.89(3) . ?
La1 C20A 2.91(2) . ?
La1 C22A 2.91(2) . ?
La1 C19A 2.94(2) . ?
La1 C23A 2.94(2) . ?
La1 C18A 2.96(2) . ?
La1 C21 2.98(2) . ?
La1 H1 2.39(10) . ?
La1 H2 2.286(19) . ?
La2 N1 2.307(18) . ?
La2 C8 2.854(10) 4_565 ?
La2 C1 2.855(12) 4_565 ?
La2 C13 2.926(18) 4_565 ?
La2 C2 2.963(18) 4_565 ?
La2 C15 3.031(15) 4_565 ?
Al2 C1_3 1.92(4) . ?
Al2 C1_4 1.93(2) . ?
Al2 C1_1 1.95(4) . ?
Al2 C1_5 2.00(3) . ?
Al2 C1_2 2.01(5) . ?
Al2 C1_6 2.20(3) . ?
Al2 H1 1.63(10) . ?
N1 Si1 1.718(13) . ?
N1 Si1 1.718(13) 4_565 ?
N1 Si2A 1.804(18) 4_565 ?
N1 Si2A 1.804(18) . ?
C16 Si1 1.98(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si1 1.87(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C24 C18 1.43(3) . ?
C24 C18 1.43(3) 4_565 ?
C24 H24 0.9500 . ?
C23 C23 1.33(3) 4_565 ?
C23 C22 1.3900 . ?
C23 C18 1.3900 . ?
C22 C21 1.3900 . ?
C22 H22 0.9500 . ?
C21 C20 1.3900 . ?
C21 H21 0.9500 . ?
C20 C19 1.3900 . ?
C20 H20 0.9500 . ?
C19 C18 1.3900 . ?
C19 H19 0.9500 . ?
C31 C30 1.41(3) 4_565 ?
C31 H31 0.9500 . ?
C38 C32 1.39(3) 4_565 ?
C38 H38 0.9500 . ?
C16A Si2A 1.88(5) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A Si2A 1.67(5) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C24A C23A 1.59(3) . ?
C24A C23A 1.59(3) 4_565 ?
C24A H24A 0.9500 . ?
C23A C22A 1.3900 . ?
C23A C18A 1.3900 . ?
C22A C21A 1.3900 . ?
C22A H22A 0.9500 . ?
C21A C20A 1.3900 . ?
C21A H21A 0.9500 . ?
C20A C19A 1.3900 . ?
C20A H20A 0.9500 . ?
C19A C18A 1.3900 . ?
C19A H19A 0.9500 . ?
C18A C18A 1.49(3) 4_565 ?
C31A C26A 1.24(3) 4_565 ?
C31A C26A 1.24(3) . ?
C31A H31A 0.9500 . ?
C30A C29A 1.3900 . ?
C30A C25A 1.3900 . ?
C30A H30A 0.9500 . ?
C29A C28A 1.3900 . ?
C29A H29A 0.9500 . ?
C28A C27A 1.3900 . ?
C28A H28A 0.9500 . ?
C27A C26A 1.3900 . ?
C27A H27A 0.9500 . ?
C26A C25A 1.3900 . ?
C25A C25A 1.43(3) 4_565 ?
C32A C33A 1.26(4) . ?
C32A C37A 1.28(4) . ?
C32A C32A 1.54(6) 4_565 ?
C33A C34A 1.40(4) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.39(5) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.43(4) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.60(5) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.40(5) . ?
C37A C37A 1.94(7) 4_565 ?
C38A C37A 1.40(5) 4_565 ?
C38A H38A 0.9500 . ?
C1_1 C2_1 1.486(16) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
C2_1 C4_1 1.489(16) . ?
C2_1 C3_1 1.492(16) . ?
C2_1 H2_1 1.0000 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C1_2 C2_2 1.493(16) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C2_2 C3_2 1.492(16) . ?
C2_2 C4_2 1.499(16) . ?
C2_2 H2_2 1.0000 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C1_3 C2_3 1.484(15) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1AB_3 0.9900 . ?
C2_3 C4_3 1.490(15) . ?
C2_3 C3_3 1.503(15) . ?
C2_3 H2_3 1.0000 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_4 C2_4 1.476(14) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1AB_4 0.9900 . ?
C2_4 C4_4 1.496(14) . ?
C2_4 C3_4 1.497(15) . ?
C2_4 H2_4 1.0000 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C1_5 C2_5 1.485(15) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1AB_5 0.9900 . ?
C2_5 C4_5 1.488(15) . ?
C2_5 C3_5 1.502(15) . ?
C2_5 H2_5 1.0000 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C1_6 C2_6 1.472(14) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1AB_6 0.9900 . ?
C2_6 C3_6 1.480(14) . ?
C2_6 C4_6 1.494(15) . ?
C2_6 H2_6 1.0000 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?

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 C6 120.0 . . ?
C2 C1 C7 106.5(10) . . ?
C6 C1 C7 133.1(11) . . ?
C2 C1 La2 80.6(4) . . ?
C6 C1 La2 117.9(5) . . ?
C7 C1 La2 73.4(11) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C2 131.7 . 4_565 ?
C1 C2 C2 108.1 . 4_565 ?
C3 C2 La2 121.8(5) . . ?
C1 C2 La2 71.9(4) . . ?
C2 C2 La2 75.5(4) 4_565 . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C25 132.5(7) . 4_565 ?
C30 C25 C25 107.5(7) . 4_565 ?
C26 C25 La1 76.1(6) . . ?
C30 C25 La1 75.0(6) . . ?
C25 C25 La1 118.5(3) 4_565 . ?
C27 C26 C25 120.0 . . ?
C27 C26 La1 74.2(8) . . ?
C25 C26 La1 77.5(7) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
La1 C26 H26 119.3 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 La1 79.1(8) . . ?
C28 C27 La1 74.6(7) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
La1 C27 H27 117.1 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 La1 77.0(7) . . ?
C27 C28 La1 78.1(7) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
La1 C28 H28 115.5 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 La1 79.0(8) . . ?
C28 C29 La1 75.6(7) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
La1 C29 H29 116.1 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 C31 134(2) . . ?
C25 C30 C31 106(2) . . ?
C29 C30 La1 74.0(8) . . ?
C25 C30 La1 78.5(7) . . ?
C31 C30 La1 121.7(15) . . ?
C38 C32 C33 135(2) . . ?
C38 C32 C37 105(2) . . ?
C33 C32 C37 120.0 . . ?
C38 C32 La1 117.0(19) . . ?
C33 C32 La1 73.8(10) . . ?
C37 C32 La1 77.2(7) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 La1 73.5(9) . . ?
C32 C33 La1 80.0(10) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
La1 C33 H33 117.2 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 La1 79.6(8) . . ?
C35 C34 La1 76.5(7) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
La1 C34 H34 114.5 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 La1 76.2(7) . . ?
C36 C35 La1 79.7(10) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
La1 C35 H35 114.6 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 La1 73.4(10) . . ?
C37 C36 La1 79.9(8) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
La1 C36 H36 117.5 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 C37 131.3 . 4_565 ?
C32 C37 C37 108.7 . 4_565 ?
C36 C37 La1 74.0(8) . . ?
C32 C37 La1 76.9(7) . . ?
C37 C37 La1 118.7(9) 4_565 . ?
C1 C7 C1 110.6(17) . 4_565 ?
C1 C7 La2 77.3(11) . . ?
C1 C7 La2 77.3(11) 4_565 . ?
C1 C7 H7 124.7 . . ?
C1 C7 H7 124.7 4_565 . ?
La2 C7 H7 112.7 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C14 135.3(12) . . ?
C13 C8 C14 104.6(12) . . ?
C9 C8 La2 119.1(5) . . ?
C13 C8 La2 79.0(5) . . ?
C14 C8 La2 69.8(10) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 C13 130.7 . 4_565 ?
C8 C13 C13 109.1 . 4_565 ?
C12 C13 La2 121.7(5) . . ?
C8 C13 La2 73.2(5) . . ?
C13 C13 La2 75.6(4) 4_565 . ?
C8 C14 C8 112(2) . 4_565 ?
C8 C14 La2 80.8(10) . . ?
C8 C14 La2 80.8(10) 4_565 . ?
C8 C14 H14 123.8 . . ?
C8 C14 H14 123.8 4_565 . ?
La2 C14 H14 106.8 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2A C15 H15D 109.5 . . ?
Si2A C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
Si2A C15 H15F 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C21A La1 C20A 27.7(2) . . ?
C21A La1 C22A 27.7(2) . . ?
C20A La1 C22A 48.9(3) . . ?
C21A La1 C19A 48.7(3) . . ?
C20A La1 C19A 27.49(17) . . ?
C22A La1 C19A 56.7(3) . . ?
C21A La1 C23A 48.7(3) . . ?
C20A La1 C23A 56.7(3) . . ?
C22A La1 C23A 27.45(19) . . ?
C19A La1 C23A 48.3(3) . . ?
C28 La1 C29 27.38(19) . . ?
C21A La1 C18A 56.7(3) . . ?
C20A La1 C18A 48.4(3) . . ?
C22A La1 C18A 48.4(3) . . ?
C19A La1 C18A 27.25(18) . . ?
C23A La1 C18A 27.23(19) . . ?
C28 La1 C34 103.6(6) . . ?
C29 La1 C34 130.9(5) . . ?
C28 La1 C35 128.4(6) . . ?
C29 La1 C35 155.3(6) . . ?
C34 La1 C35 27.3(2) . . ?
C28 La1 C27 27.25(18) . . ?
C29 La1 C27 48.0(3) . . ?
C34 La1 C27 85.7(5) . . ?
C35 La1 C27 113.0(5) . . ?
C28 La1 C21 128.5(4) . . ?
C29 La1 C21 122.7(5) . . ?
C34 La1 C21 86.7(5) . . ?
C35 La1 C21 63.2(5) . . ?
C27 La1 C21 148.7(4) . . ?
C21A La1 H1 66(3) . . ?
C20A La1 H1 75(3) . . ?
C22A La1 H1 85(3) . . ?
C19A La1 H1 102(3) . . ?
C28 La1 H1 61(3) . . ?
C23A La1 H1 112(3) . . ?
C29 La1 H1 81(3) . . ?
C18A La1 H1 121(3) . . ?
C34 La1 H1 66(2) . . ?
C35 La1 H1 77(2) . . ?
C27 La1 H1 70(3) . . ?
C21 La1 H1 79(3) . . ?
C21A La1 H2 101.2(19) . . ?
C20A La1 H2 91(2) . . ?
C22A La1 H2 85(3) . . ?
C19A La1 H2 64(2) . . ?
C28 La1 H2 119(4) . . ?
C23A La1 H2 58(3) . . ?
C29 La1 H2 95(4) . . ?
C18A La1 H2 45.0(18) . . ?
C34 La1 H2 125(3) . . ?
C35 La1 H2 109(4) . . ?
C27 La1 H2 117(3) . . ?
C21 La1 H2 92(3) . . ?
H1 La1 H2 166(3) . . ?
N1 La2 C14 142.0(6) . . ?
N1 La2 C7 136.5(6) . . ?
C14 La2 C7 81.4(7) . . ?
N1 La2 C8 121.5(4) . . ?
C14 La2 C8 29.5(3) . . ?
C7 La2 C8 97.6(5) . . ?
N1 La2 C8 121.5(4) . 4_565 ?
C14 La2 C8 29.5(3) . 4_565 ?
C7 La2 C8 97.6(5) . 4_565 ?
C8 La2 C8 49.0(4) . 4_565 ?
N1 La2 C1 116.9(4) . . ?
C14 La2 C1 97.5(5) . . ?
C7 La2 C1 29.3(3) . . ?
C8 La2 C1 121.6(3) . . ?
C8 La2 C1 100.5(4) 4_565 . ?
N1 La2 C1 116.9(4) . 4_565 ?
C14 La2 C1 97.5(5) . 4_565 ?
C7 La2 C1 29.3(3) . 4_565 ?
C8 La2 C1 100.5(4) . 4_565 ?
C8 La2 C1 121.6(3) 4_565 4_565 ?
C1 La2 C1 48.6(4) . 4_565 ?
N1 La2 C13 97.3(6) . 4_565 ?
C14 La2 C13 46.3(6) . 4_565 ?
C7 La2 C13 124.7(6) . 4_565 ?
C8 La2 C13 47.3(3) . 4_565 ?
C8 La2 C13 27.8(2) 4_565 4_565 ?
C1 La2 C13 126.9(4) . 4_565 ?
C1 La2 C13 143.6(5) 4_565 4_565 ?
N1 La2 C13 97.3(5) . . ?
C14 La2 C13 46.3(5) . . ?
C7 La2 C13 124.7(5) . . ?
C8 La2 C13 27.80(9) . . ?
C8 La2 C13 47.3(3) 4_565 . ?
C1 La2 C13 143.6(4) . . ?
C1 La2 C13 126.9(3) 4_565 . ?
C13 La2 C13 28.8(4) 4_565 . ?
N1 La2 C2 92.3(5) . 4_565 ?
C14 La2 C2 124.3(6) . 4_565 ?
C7 La2 C2 46.0(5) . 4_565 ?
C8 La2 C2 126.6(4) . 4_565 ?
C8 La2 C2 143.5(5) 4_565 4_565 ?
C1 La2 C2 47.2(3) . 4_565 ?
C1 La2 C2 27.6(2) 4_565 4_565 ?
C13 La2 C2 170.5(6) 4_565 4_565 ?
C13 La2 C2 149.5(2) . 4_565 ?
N1 La2 C2 92.3(4) . . ?
C14 La2 C2 124.3(5) . . ?
C7 La2 C2 46.0(4) . . ?
C8 La2 C2 143.5(4) . . ?
C8 La2 C2 126.6(3) 4_565 . ?
C1 La2 C2 27.56(9) . . ?
C1 La2 C2 47.2(3) 4_565 . ?
C13 La2 C2 149.5(3) 4_565 . ?
C13 La2 C2 170.5(4) . . ?
C2 La2 C2 29.1(3) 4_565 . ?
N1 La2 C15 62.5(3) . 4_565 ?
C14 La2 C15 111.8(3) . 4_565 ?
C7 La2 C15 109.1(4) . 4_565 ?
C8 La2 C15 83.3(4) . 4_565 ?
C8 La2 C15 128.2(4) 4_565 4_565 ?
C1 La2 C15 124.4(4) . 4_565 ?
C1 La2 C15 80.4(4) 4_565 4_565 ?
C13 La2 C15 106.9(4) 4_565 4_565 ?
C13 La2 C15 81.3(4) . 4_565 ?
C2 La2 C15 77.5(4) 4_565 4_565 ?
C2 La2 C15 103.3(4) . 4_565 ?
C1_3 Al2 C1_1 104(2) . . ?
C1_4 Al2 C1_5 99.1(14) . . ?
C1_3 Al2 C1_2 84.8(18) . . ?
C1_1 Al2 C1_2 133(2) . . ?
C1_4 Al2 C1_6 114.4(12) . . ?
C1_5 Al2 C1_6 130.9(12) . . ?
C1_3 Al2 H1 100(5) . . ?
C1_4 Al2 H1 104(4) . . ?
C1_1 Al2 H1 118(4) . . ?
C1_5 Al2 H1 111(4) . . ?
C1_2 Al2 H1 106(4) . . ?
C1_6 Al2 H1 95(5) . . ?
Si1 N1 Si1 132.2(13) . 4_565 ?
Si2A N1 Si2A 118.0(15) 4_565 . ?
Si1 N1 La2 113.8(6) . . ?
Si1 N1 La2 113.8(6) 4_565 . ?
Si2A N1 La2 100.9(8) 4_565 . ?
Si2A N1 La2 100.9(8) . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C24 C18 104(3) . 4_565 ?
C18 C24 H24 128.2 . . ?
C18 C24 H24 128.2 4_565 . ?
C23 C23 C22 130.7(7) 4_565 . ?
C23 C23 C18 109.2(7) 4_565 . ?
C22 C23 C18 120.0 . . ?
C23 C23 La1 120.7(3) 4_565 . ?
C22 C23 La1 75.9(7) . . ?
C18 C23 La1 76.8(6) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 La1 76.0(8) . . ?
C23 C22 La1 77.4(7) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
La1 C22 H22 117.5 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 La1 77.1(7) . . ?
C20 C21 La1 76.7(6) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
La1 C21 H21 116.9 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 La1 77.3(7) . . ?
C21 C20 La1 76.3(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
La1 C20 H20 117.1 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 La1 75.8(7) . . ?
C18 C19 La1 77.2(8) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
La1 C19 H19 117.8 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C24 131.4(19) . . ?
C23 C18 C24 108.5(19) . . ?
C19 C18 La1 76.1(8) . . ?
C23 C18 La1 76.5(6) . . ?
C24 C18 La1 115.0(18) . . ?
C30 C31 C30 112(4) 4_565 . ?
C30 C31 H31 124.1 4_565 . ?
C30 C31 H31 124.1 . . ?
C32 C38 C32 113(3) . 4_565 ?
C32 C38 H38 123.5 . . ?
C32 C38 H38 123.5 4_565 . ?
N1 Si1 C17 117.1(12) . . ?
N1 Si1 C15 100.9(9) . . ?
C17 Si1 C15 109.1(11) . . ?
N1 Si1 C16 104.5(12) . . ?
C17 Si1 C16 120.0(16) . . ?
C15 Si1 C16 102.6(13) . . ?
N1 Si1 La2 38.6(6) . . ?
C17 Si1 La2 125.2(10) . . ?
C15 Si1 La2 62.5(5) . . ?
C16 Si1 La2 114.5(13) . . ?
Si2A C16A H16D 109.5 . . ?
Si2A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
Si2A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
Si2A C17A H17D 109.5 . . ?
Si2A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
Si2A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C23A C24A C23A 102(3) . 4_565 ?
C23A C24A H24A 129.2 . . ?
C23A C24A H24A 129.2 4_565 . ?
C22A C23A C18A 120.0 . . ?
C22A C23A C24A 131.9(17) . . ?
C18A C23A C24A 107.2(17) . . ?
C22A C23A La1 75.0(8) . . ?
C18A C23A La1 77.0(7) . . ?
C24A C23A La1 109.5(16) . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A La1 77.6(8) . . ?
C21A C22A La1 75.4(7) . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
La1 C22A H22A 117.8 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A La1 76.7(7) . . ?
C22A C21A La1 76.9(7) . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
La1 C21A H21A 117.2 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A La1 77.6(8) . . ?
C21A C20A La1 75.5(8) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
La1 C20A H20A 117.7 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A La1 74.9(8) . . ?
C18A C19A La1 77.1(7) . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
La1 C19A H19A 118.9 . . ?
C19A C18A C23A 120.0 . . ?
C19A C18A C18A 129.3 . 4_565 ?
C23A C18A C18A 110.7 . 4_565 ?
C19A C18A La1 75.7(7) . . ?
C23A C18A La1 75.8(7) . . ?
C18A C18A La1 119.5(7) 4_565 . ?
C26A C31A C26A 111(5) 4_565 . ?
C26A C31A H31A 124.3 4_565 . ?
C26A C31A H31A 124.3 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A La1 74.5(7) . . ?
C25A C30A La1 78.6(7) . . ?
C29A C30A H30A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
La1 C30A H30A 117.7 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A La1 76.0(7) . . ?
C30A C29A La1 79.1(7) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
La1 C29A H29A 115.6 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A La1 78.4(7) . . ?
C29A C28A La1 77.3(7) . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
La1 C28A H28A 115.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A La1 75.0(7) . . ?
C26A C27A La1 79.2(7) . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
La1 C27A H27A 116.5 . . ?
C31A C26A C25A 111(3) . . ?
C31A C26A C27A 129(3) . . ?
C25A C26A C27A 120.0 . . ?
C31A C26A La1 127(2) . . ?
C25A C26A La1 77.7(6) . . ?
C27A C26A La1 74.6(7) . . ?
C26A C25A C30A 120.0 . . ?
C26A C25A C25A 102.7 . 4_565 ?
C30A C25A C25A 137.3 . 4_565 ?
C26A C25A La1 76.4(6) . . ?
C30A C25A La1 75.4(7) . . ?
C25A C25A La1 118.6(7) 4_565 . ?
C33A C32A C37A 128(4) . . ?
C33A C32A C32A 133(2) . 4_565 ?
C37A C32A C32A 99(2) . 4_565 ?
C33A C32A La1 81(2) . . ?
C37A C32A La1 77(2) . . ?
C32A C32A La1 118.2(6) 4_565 . ?
C32A C33A C34A 121(3) . . ?
C32A C33A La1 75(2) . . ?
C34A C33A La1 73.8(17) . . ?
C32A C33A H33A 119.5 . . ?
C34A C33A H33A 119.5 . . ?
La1 C33A H33A 122.6 . . ?
C35A C34A C33A 119(3) . . ?
C35A C34A La1 76.2(18) . . ?
C33A C34A La1 79.6(17) . . ?
C35A C34A H34A 120.5 . . ?
C33A C34A H34A 120.5 . . ?
La1 C34A H34A 114.4 . . ?
C34A C35A C36A 122(3) . . ?
C34A C35A La1 77.1(17) . . ?
C36A C35A La1 77.5(17) . . ?
C34A C35A H35A 119.0 . . ?
C36A C35A H35A 119.0 . . ?
La1 C35A H35A 117.0 . . ?
C35A C36A C37A 112(3) . . ?
C35A C36A La1 75.2(18) . . ?
C37A C36A La1 74(2) . . ?
C35A C36A H36A 124.0 . . ?
C37A C36A H36A 124.0 . . ?
La1 C36A H36A 118.3 . . ?
C32A C37A C38A 127(4) . . ?
C32A C37A C36A 118(3) . . ?
C38A C37A C36A 115(3) . . ?
C32A C37A C37A 81(2) . 4_565 ?
C38A C37A C37A 46.4(19) . 4_565 ?
C36A C37A C37A 160.9(18) . 4_565 ?
C32A C37A La1 78(2) . . ?
C38A C37A La1 120(3) . . ?
C36A C37A La1 75.2(19) . . ?
C37A C37A La1 114.2(7) 4_565 . ?
C37A C38A C37A 87(4) 4_565 . ?
C37A C38A H38A 136.4 4_565 . ?
C37A C38A H38A 136.4 . . ?
C17A Si2A N1 132(2) . . ?
C17A Si2A C16A 94(3) . . ?
N1 Si2A C16A 97.5(16) . . ?
C17A Si2A C15 123(2) . . ?
N1 Si2A C15 99.4(11) . . ?
C16A Si2A C15 104.2(17) . . ?
C17A Si2A La2 128.0(19) . . ?
N1 Si2A La2 45.3(7) . . ?
C16A Si2A La2 135.2(16) . . ?
C15 Si2A La2 67.7(7) . . ?
C2_1 C1_1 Al2 135(3) . . ?
C2_1 C1_1 H1A_1 103.5 . . ?
Al2 C1_1 H1A_1 103.5 . . ?
C2_1 C1_1 H1AB_1 103.5 . . ?
Al2 C1_1 H1AB_1 103.5 . . ?
H1A_1 C1_1 H1AB_1 105.3 . . ?
C1_1 C2_1 C4_1 114(2) . . ?
C1_1 C2_1 C3_1 108(2) . . ?
C4_1 C2_1 C3_1 112(2) . . ?
C1_1 C2_1 H2_1 107.6 . . ?
C4_1 C2_1 H2_1 107.6 . . ?
C3_1 C2_1 H2_1 107.6 . . ?
C2_1 C3_1 H3A_1 109.5 . . ?
C2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C2_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C2_1 C4_1 H4A_1 109.5 . . ?
C2_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C2_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C2_2 C1_2 Al2 121(3) . . ?
C2_2 C1_2 H1A_2 107.1 . . ?
Al2 C1_2 H1A_2 107.1 . . ?
C2_2 C1_2 H1AB_2 107.1 . . ?
Al2 C1_2 H1AB_2 107.1 . . ?
H1A_2 C1_2 H1AB_2 106.8 . . ?
C3_2 C2_2 C1_2 106(2) . . ?
C3_2 C2_2 C4_2 111(2) . . ?
C1_2 C2_2 C4_2 112(2) . . ?
C3_2 C2_2 H2_2 109.1 . . ?
C1_2 C2_2 H2_2 109.1 . . ?
C4_2 C2_2 H2_2 109.1 . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C2_2 C4_2 H4A_2 109.5 . . ?
C2_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C2_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C2_3 C1_3 Al2 117(3) . . ?
C2_3 C1_3 H1A_3 108.0 . . ?
Al2 C1_3 H1A_3 108.0 . . ?
C2_3 C1_3 H1AB_3 108.0 . . ?
Al2 C1_3 H1AB_3 108.0 . . ?
H1A_3 C1_3 H1AB_3 107.2 . . ?
C1_3 C2_3 C4_3 115(2) . . ?
C1_3 C2_3 C3_3 108.6(18) . . ?
C4_3 C2_3 C3_3 108.6(18) . . ?
C1_3 C2_3 H2_3 108.3 . . ?
C4_3 C2_3 H2_3 108.3 . . ?
C3_3 C2_3 H2_3 108.3 . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C2_3 C4_3 H4A_3 109.5 . . ?
C2_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C2_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C2_4 C1_4 Al2 128.4(18) . . ?
C2_4 C1_4 H1A_4 105.2 . . ?
Al2 C1_4 H1A_4 105.2 . . ?
C2_4 C1_4 H1AB_4 105.2 . . ?
Al2 C1_4 H1AB_4 105.2 . . ?
H1A_4 C1_4 H1AB_4 105.9 . . ?
C1_4 C2_4 C4_4 115.9(17) . . ?
C1_4 C2_4 C3_4 109.4(17) . . ?
C4_4 C2_4 C3_4 109.4(17) . . ?
C1_4 C2_4 H2_4 107.2 . . ?
C4_4 C2_4 H2_4 107.2 . . ?
C3_4 C2_4 H2_4 107.2 . . ?
C2_4 C3_4 H3A_4 109.5 . . ?
C2_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C2_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C2_4 C4_4 H4A_4 109.5 . . ?
C2_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C2_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C2_5 C1_5 Al2 125(2) . . ?
C2_5 C1_5 H1A_5 106.0 . . ?
Al2 C1_5 H1A_5 106.0 . . ?
C2_5 C1_5 H1AB_5 106.0 . . ?
Al2 C1_5 H1AB_5 106.0 . . ?
H1A_5 C1_5 H1AB_5 106.3 . . ?
C1_5 C2_5 C4_5 113.4(18) . . ?
C1_5 C2_5 C3_5 106.7(16) . . ?
C4_5 C2_5 C3_5 111.4(16) . . ?
C1_5 C2_5 H2_5 108.4 . . ?
C4_5 C2_5 H2_5 108.4 . . ?
C3_5 C2_5 H2_5 108.4 . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C2_5 C4_5 H4A_5 109.5 . . ?
C2_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C2_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_6 C1_6 Al2 123.9(16) . . ?
C2_6 C1_6 H1A_6 106.4 . . ?
Al2 C1_6 H1A_6 106.4 . . ?
C2_6 C1_6 H1AB_6 106.4 . . ?
Al2 C1_6 H1AB_6 106.4 . . ?
H1A_6 C1_6 H1AB_6 106.4 . . ?
C1_6 C2_6 C3_6 112.5(17) . . ?
C1_6 C2_6 C4_6 116.0(17) . . ?
C3_6 C2_6 C4_6 110.6(16) . . ?
C1_6 C2_6 H2_6 105.6 . . ?
C3_6 C2_6 H2_6 105.6 . . ?
C4_6 C2_6 H2_6 105.6 . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C2_6 C4_6 H4A_6 109.5 . . ?
C2_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C2_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?

_refine_diff_density_max         3.259
_refine_diff_density_min         -3.027
_refine_diff_density_rms         0.185



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-Nd_mo_EM101_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2249266'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2023-03-16 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H82 Al2 N Nd Si2'
_chemical_formula_weight         759.38

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3385(14)
_cell_length_b                   11.4915(17)
_cell_length_c                   20.898(3)
_cell_angle_alpha                94.846(2)
_cell_angle_beta                 101.606(2)
_cell_angle_gamma                92.456(2)
_cell_volume                     2184.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7545
_cell_measurement_theta_min      2.129
_cell_measurement_theta_max      17.52

_exptl_crystal_description       needle
_exptl_crystal_colour            turquoise
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             814
_exptl_transmission_factor_min   0.6655
_exptl_transmission_factor_max   0.7451
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    1.304
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57683
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.124
_diffrn_reflns_theta_max         24.806
_diffrn_reflns_theta_full        24.806
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7459
_reflns_number_gt                5641
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+6.2472P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7459
_refine_ls_number_parameters     570
_refine_ls_number_restraints     721
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 . ?

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) . . ?

_refine_diff_density_max         1.102
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.100



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-La_mo_em166a_0m_Neu
_database_code_depnum_ccdc_archive 'CCDC 2249268'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2023-03-16 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H82 Al2 La N Si2'
_chemical_formula_weight         754.05

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3044(10)
_cell_length_b                   11.6057(12)
_cell_length_c                   21.098(2)
_cell_angle_alpha                93.848(2)
_cell_angle_beta                 102.114(2)
_cell_angle_gamma                92.747(2)
_cell_volume                     2218.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.243
_cell_measurement_theta_max      23.72

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    1.077
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92155
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_av_R_equivalents  0.1216
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.089
_diffrn_reflns_theta_max         27.138
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9764
_reflns_number_gt                7745
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+1.1519P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9764
_refine_ls_number_parameters     448
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 . ?

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 . . ?

_refine_diff_density_max         1.140
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.102



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_mo_EM307_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2249267'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2023-03-16 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H106 Al2 N Nd O6 Si2'
_chemical_formula_weight         1023.69

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'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1320(17)
_cell_length_b                   15.5704(19)
_cell_length_c                   26.282(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.616(2)
_cell_angle_gamma                90
_cell_volume                     5780.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8261
_cell_measurement_theta_min      2.463
_cell_measurement_theta_max      22.99

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             2204
_exptl_transmission_factor_min   0.6843
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.051
_exptl_absorpt_coefficient_mu    1.009
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90248
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.441
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14361
_reflns_number_gt                10726
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+3.1248P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14361
_refine_ls_number_parameters     547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.4537(2) 0.0754(2) 0.65110(12) 0.0261(7) Uani 1 1 d . . . . .
H1A H 0.522659 0.075340 0.658842 0.031 Uiso 1 1 calc R U . . .
H1B H 0.435865 0.019465 0.635684 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3999(2) 0.0908(2) 0.69823(12) 0.0278(8) Uani 1 1 d . . . . .
H2A H 0.407419 0.041655 0.721894 0.033 Uiso 1 1 calc R U . . .
H2B H 0.423017 0.143395 0.715708 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2409(2) 0.1133(2) 0.72481(11) 0.0219(7) Uani 1 1 d . . . . .
H3A H 0.246307 0.172985 0.737469 0.026 Uiso 1 1 calc R U . . .
H3B H 0.258868 0.073701 0.752940 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1417(2) 0.0955(2) 0.70637(11) 0.0204(7) Uani 1 1 d . . . . .
H4A H 0.131427 0.032853 0.702847 0.025 Uiso 1 1 calc R U . . .
H4B H 0.095976 0.118258 0.730856 0.025 Uiso 1 1 calc R U . . .
C5 C 0.03036(19) 0.1387(2) 0.64139(12) 0.0218(7) Uani 1 1 d . . . . .
H5A H -0.003961 0.184069 0.659734 0.026 Uiso 1 1 calc R U . . .
H5B H 0.000163 0.082694 0.648341 0.026 Uiso 1 1 calc R U . . .
C6 C 0.0281(2) 0.1568(2) 0.58492(12) 0.0202(6) Uani 1 1 d . . . . .
H6A H 0.046314 0.104464 0.566166 0.024 Uiso 1 1 calc R U . . .
H6B H -0.036885 0.173000 0.573586 0.024 Uiso 1 1 calc R U . . .
C7 C 0.0623(2) 0.30869(19) 0.59135(12) 0.0215(6) Uani 1 1 d . . . . .
H7A H 0.068730 0.312595 0.628884 0.026 Uiso 1 1 calc R U . . .
H7B H -0.004746 0.319049 0.581160 0.026 Uiso 1 1 calc R U . . .
C8 C 0.1252(2) 0.3728(2) 0.56674(12) 0.0211(7) Uani 1 1 d . . . . .
H8A H 0.112300 0.374515 0.529534 0.025 Uiso 1 1 calc R U . . .
H8B H 0.114588 0.430886 0.580827 0.025 Uiso 1 1 calc R U . . .
C9 C 0.2876(2) 0.40197(19) 0.55372(12) 0.0211(7) Uani 1 1 d . . . . .
H9A H 0.276885 0.462003 0.564563 0.025 Uiso 1 1 calc R U . . .
H9B H 0.279480 0.398986 0.516227 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3854(2) 0.3736(2) 0.56969(12) 0.0231(7) Uani 1 1 d . . . . .
H10A H 0.432601 0.401542 0.548003 0.028 Uiso 1 1 calc R U . . .
H10B H 0.399026 0.390539 0.605463 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4890(2) 0.2534(2) 0.56735(13) 0.0265(7) Uani 1 1 d . . . . .
H11A H 0.523187 0.281599 0.596197 0.032 Uiso 1 1 calc R U . . .
H11B H 0.521065 0.268371 0.535526 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4883(2) 0.1583(2) 0.57462(12) 0.0271(7) Uani 1 1 d . . . . .
H12A H 0.461981 0.129146 0.543883 0.032 Uiso 1 1 calc R U . . .
H12B H 0.553078 0.136544 0.581836 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2161(2) -0.0565(2) 0.61410(12) 0.0266(7) Uani 1 1 d . . . . .
H13A H 0.217815 -0.119270 0.616609 0.040 Uiso 1 1 calc R U . . .
H13B H 0.151938 -0.036075 0.620578 0.040 Uiso 1 1 calc R U . . .
H13C H 0.260562 -0.031672 0.639317 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3695(2) -0.0718(2) 0.53699(13) 0.0281(7) Uani 1 1 d . . . . .
H14A H 0.367169 -0.133633 0.543783 0.042 Uiso 1 1 calc R U . . .
H14B H 0.417237 -0.045014 0.559615 0.042 Uiso 1 1 calc R U . . .
H14C H 0.386123 -0.062209 0.501486 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1614(2) -0.0807(2) 0.50653(13) 0.0281(7) Uani 1 1 d . . . . .
H15A H 0.166787 -0.142755 0.512288 0.042 Uiso 1 1 calc R U . . .
H15B H 0.173667 -0.067942 0.470803 0.042 Uiso 1 1 calc R U . . .
H15C H 0.097470 -0.061653 0.514553 0.042 Uiso 1 1 calc R U . . .
C16 C 0.3120(2) 0.0584(2) 0.43125(12) 0.0265(7) Uani 1 1 d . . . . .
H16A H 0.302166 0.080829 0.396663 0.040 Uiso 1 1 calc R U . . .
H16B H 0.295069 -0.002610 0.431906 0.040 Uiso 1 1 calc R U . . .
H16C H 0.378660 0.065224 0.441776 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1096(2) 0.1147(2) 0.45174(12) 0.0305(8) Uani 1 1 d . . . . .
H17A H 0.105927 0.136253 0.416693 0.046 Uiso 1 1 calc R U . . .
H17B H 0.069828 0.150343 0.473256 0.046 Uiso 1 1 calc R U . . .
H17C H 0.087214 0.055196 0.452472 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2685(3) 0.2344(2) 0.46652(13) 0.0355(9) Uani 1 1 d . . . . .
H18A H 0.259639 0.249342 0.430475 0.053 Uiso 1 1 calc R U . . .
H18B H 0.335000 0.242919 0.476922 0.053 Uiso 1 1 calc R U . . .
H18C H 0.228308 0.271205 0.487064 0.053 Uiso 1 1 calc R U . . .
C19 C 0.1391(2) 0.3402(2) 0.73543(12) 0.0214(7) Uani 1 1 d . . . . .
H19A H 0.099567 0.377253 0.712793 0.026 Uiso 1 1 calc R U . . .
H19B H 0.123199 0.279892 0.726763 0.026 Uiso 1 1 calc R U . . .
C20 C 0.1094(2) 0.3563(2) 0.79043(12) 0.0206(7) Uani 1 1 d . . . . .
H20 H 0.148950 0.318603 0.813289 0.025 Uiso 1 1 calc R U . . .
C21 C 0.0056(2) 0.3338(2) 0.79841(14) 0.0310(8) Uani 1 1 d . . . . .
H21A H -0.009703 0.343850 0.834060 0.046 Uiso 1 1 calc R U . . .
H21B H -0.005190 0.273257 0.789939 0.046 Uiso 1 1 calc R U . . .
H21C H -0.034847 0.369943 0.776354 0.046 Uiso 1 1 calc R U . . .
C22 C 0.1277(2) 0.4491(2) 0.80617(12) 0.0242(7) Uani 1 1 d . . . . .
H22A H 0.109157 0.457347 0.841484 0.036 Uiso 1 1 calc R U . . .
H22B H 0.090613 0.487591 0.783868 0.036 Uiso 1 1 calc R U . . .
H22C H 0.195217 0.462079 0.803290 0.036 Uiso 1 1 calc R U . . .
C23 C 0.3639(2) 0.3286(2) 0.77672(12) 0.0231(7) Uani 1 1 d . . . . .
H23A H 0.335754 0.350854 0.808161 0.028 Uiso 1 1 calc R U . . .
H23B H 0.364010 0.265141 0.779408 0.028 Uiso 1 1 calc R U . . .
C24 C 0.4671(2) 0.3577(2) 0.77714(13) 0.0287(8) Uani 1 1 d . . . . .
H24 H 0.467047 0.421858 0.775713 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5192(3) 0.3259(3) 0.73121(16) 0.0466(11) Uani 1 1 d . . . . .
H25A H 0.583582 0.349458 0.731967 0.070 Uiso 1 1 calc R U . . .
H25B H 0.485606 0.344674 0.700043 0.070 Uiso 1 1 calc R U . . .
H25C H 0.522280 0.263037 0.731904 0.070 Uiso 1 1 calc R U . . .
C26 C 0.5211(3) 0.3316(3) 0.82602(15) 0.0433(10) Uani 1 1 d . . . . .
H26A H 0.585381 0.355198 0.825673 0.065 Uiso 1 1 calc R U . . .
H26B H 0.524254 0.268855 0.828156 0.065 Uiso 1 1 calc R U . . .
H26C H 0.488241 0.354155 0.855525 0.065 Uiso 1 1 calc R U . . .
C27 C 0.2961(2) 0.4731(2) 0.68378(12) 0.0234(7) Uani 1 1 d . . . . .
H27A H 0.362478 0.473708 0.672661 0.028 Uiso 1 1 calc R U . . .
H27B H 0.255432 0.473261 0.652495 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2791(2) 0.55872(19) 0.71117(11) 0.0186(6) Uani 1 1 d . . . . .
H28 H 0.215377 0.555763 0.726658 0.022 Uiso 1 1 calc R U . . .
C29 C 0.2793(2) 0.6358(2) 0.67516(12) 0.0262(7) Uani 1 1 d . . . . .
H29A H 0.261500 0.687682 0.693764 0.039 Uiso 1 1 calc R U . . .
H29B H 0.233690 0.626040 0.646967 0.039 Uiso 1 1 calc R U . . .
H29C H 0.342702 0.643244 0.661684 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3526(2) 0.5724(2) 0.75427(12) 0.0229(7) Uani 1 1 d . . . . .
H30A H 0.342909 0.628809 0.769791 0.034 Uiso 1 1 calc R U . . .
H30B H 0.416288 0.569552 0.740578 0.034 Uiso 1 1 calc R U . . .
H30C H 0.345582 0.527512 0.780041 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6684(2) 0.5144(2) 0.57233(11) 0.0192(6) Uani 1 1 d . . . . .
H31A H 0.694317 0.573051 0.568568 0.023 Uiso 1 1 calc R U . . .
H31B H 0.646230 0.495695 0.538014 0.023 Uiso 1 1 calc R U . . .
C32 C 0.5809(2) 0.5218(2) 0.60500(11) 0.0206(7) Uani 1 1 d . . . . .
H32 H 0.554589 0.462650 0.608985 0.025 Uiso 1 1 calc R U . . .
C33 C 0.5032(2) 0.5771(2) 0.58018(13) 0.0284(8) Uani 1 1 d . . . . .
H33A H 0.445744 0.573185 0.600096 0.043 Uiso 1 1 calc R U . . .
H33B H 0.489598 0.556614 0.545482 0.043 Uiso 1 1 calc R U . . .
H33C H 0.524309 0.637007 0.579042 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6062(2) 0.5554(3) 0.65804(13) 0.0356(9) Uani 1 1 d . . . . .
H34A H 0.549064 0.557240 0.678321 0.053 Uiso 1 1 calc R U . . .
H34B H 0.632766 0.613269 0.655469 0.053 Uiso 1 1 calc R U . . .
H34C H 0.652903 0.517179 0.674479 0.053 Uiso 1 1 calc R U . . .
C35 C 0.7242(2) 0.32297(19) 0.61614(11) 0.0187(6) Uani 1 1 d . . . . .
H35A H 0.673938 0.335017 0.640624 0.022 Uiso 1 1 calc R U . . .
H35B H 0.693519 0.295269 0.586060 0.022 Uiso 1 1 calc R U . . .
C36 C 0.7927(2) 0.2577(2) 0.64083(12) 0.0211(7) Uani 1 1 d . . . . .
H36 H 0.856000 0.266511 0.625610 0.025 Uiso 1 1 calc R U . . .
C37 C 0.7628(3) 0.1651(2) 0.63003(14) 0.0321(8) Uani 1 1 d . . . . .
H37A H 0.807382 0.125742 0.647228 0.048 Uiso 1 1 calc R U . . .
H37B H 0.762719 0.154559 0.593260 0.048 Uiso 1 1 calc R U . . .
H37C H 0.699062 0.155432 0.642661 0.048 Uiso 1 1 calc R U . . .
C38 C 0.8042(2) 0.2726(2) 0.69795(13) 0.0300(8) Uani 1 1 d . . . . .
H38A H 0.849083 0.230653 0.712493 0.045 Uiso 1 1 calc R U . . .
H38B H 0.742822 0.265920 0.713891 0.045 Uiso 1 1 calc R U . . .
H38C H 0.828291 0.330790 0.704216 0.045 Uiso 1 1 calc R U . . .
C39 C 0.8721(2) 0.4802(2) 0.64729(11) 0.0202(6) Uani 1 1 d . . . . .
H39A H 0.836502 0.495627 0.677881 0.024 Uiso 1 1 calc R U . . .
H39B H 0.914633 0.431990 0.656883 0.024 Uiso 1 1 calc R U . . .
C40 C 0.9339(2) 0.5573(2) 0.63355(12) 0.0199(6) Uani 1 1 d . . . . .
H40 H 0.955696 0.548559 0.598044 0.024 Uiso 1 1 calc R U . . .
C41 C 0.8771(2) 0.6405(2) 0.63443(15) 0.0348(9) Uani 1 1 d . . . . .
H41A H 0.916169 0.687941 0.622449 0.052 Uiso 1 1 calc R U . . .
H41B H 0.857799 0.652249 0.669274 0.052 Uiso 1 1 calc R U . . .
H41C H 0.820667 0.634723 0.612129 0.052 Uiso 1 1 calc R U . . .
C42 C 1.0215(2) 0.5668(2) 0.66822(12) 0.0247(7) Uani 1 1 d . . . . .
H42A H 1.056054 0.618795 0.658958 0.037 Uiso 1 1 calc R U . . .
H42B H 1.062530 0.516571 0.664344 0.037 Uiso 1 1 calc R U . . .
H42C H 1.002328 0.571033 0.703676 0.037 Uiso 1 1 calc R U . . .
C43 C 0.8537(2) 0.41781(19) 0.52947(11) 0.0183(6) Uani 1 1 d . . . . .
H43A H 0.840604 0.466564 0.506136 0.022 Uiso 1 1 calc R U . . .
H43B H 0.921707 0.420376 0.539384 0.022 Uiso 1 1 calc R U . . .
C44 C 0.8368(2) 0.3345(2) 0.49941(12) 0.0205(6) Uani 1 1 d . . . . .
H44 H 0.840970 0.285690 0.524096 0.025 Uiso 1 1 calc R U . . .
C45 C 0.7381(2) 0.3327(2) 0.47437(13) 0.0273(7) Uani 1 1 d . . . . .
H45A H 0.726314 0.275937 0.459348 0.041 Uiso 1 1 calc R U . . .
H45B H 0.733793 0.376543 0.447669 0.041 Uiso 1 1 calc R U . . .
H45C H 0.690751 0.344377 0.500019 0.041 Uiso 1 1 calc R U . . .
C46 C 0.9108(2) 0.3191(2) 0.45883(13) 0.0283(7) Uani 1 1 d . . . . .
H46A H 0.895538 0.266038 0.440265 0.042 Uiso 1 1 calc R U . . .
H46B H 0.973614 0.313818 0.475292 0.042 Uiso 1 1 calc R U . . .
H46C H 0.910529 0.367493 0.435005 0.042 Uiso 1 1 calc R U . . .
N1 N 0.24955(16) 0.08740(16) 0.53931(9) 0.0173(5) Uani 1 1 d . . . . .
Nd1 Nd 0.26131(2) 0.19168(2) 0.60273(2) 0.01330(5) Uani 1 1 d . . . . .
O1 O 0.42884(14) 0.14418(14) 0.61749(8) 0.0238(5) Uani 1 1 d . . . . .
O2 O 0.30192(14) 0.10057(13) 0.68230(8) 0.0190(4) Uani 1 1 d . . . . .
O3 O 0.12843(13) 0.13724(13) 0.65759(7) 0.0173(4) Uani 1 1 d . . . . .
O4 O 0.09251(13) 0.22545(13) 0.57399(7) 0.0166(4) Uani 1 1 d . . . . .
O5 O 0.22096(13) 0.34545(13) 0.57752(8) 0.0184(4) Uani 1 1 d . . . . .
O6 O 0.39173(13) 0.28147(13) 0.56471(8) 0.0200(5) Uani 1 1 d . . . . .
Si1 Si 0.25036(6) -0.02292(5) 0.54863(3) 0.01914(18) Uani 1 1 d . . . . .
Si2 Si 0.23539(6) 0.11945(6) 0.47622(3) 0.01997(18) Uani 1 1 d . . . . .
Al1 Al 0.27574(6) 0.35988(6) 0.71843(3) 0.0189(2) Uani 1 1 d . . . . .
H1 H 0.296(2) 0.2841(18) 0.6734(11) 0.016(8) Uiso 1 1 d . . . . .
Al2 Al 0.77785(6) 0.43696(6) 0.59350(3) 0.01689(19) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.426(4) . ?
C1 C2 1.491(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O2 1.443(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O2 1.444(3) . ?
C3 C4 1.496(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O3 1.445(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O3 1.438(3) . ?
C5 C6 1.510(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O4 1.439(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O4 1.443(3) . ?
C7 C8 1.497(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O5 1.439(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O5 1.444(3) . ?
C9 C10 1.500(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O6 1.444(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O6 1.442(3) . ?
C11 C12 1.493(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.441(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 Si1 1.875(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si1 1.880(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si1 1.881(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si2 1.883(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si2 1.875(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si2 1.869(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.537(4) . ?
C19 Al1 2.018(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C22 1.523(4) . ?
C20 C21 1.528(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.527(4) . ?
C23 Al1 2.007(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.515(5) . ?
C24 C26 1.530(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.537(4) . ?
C27 Al1 2.009(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.529(4) . ?
C28 C30 1.530(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.529(4) . ?
C31 Al2 2.027(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.522(4) . ?
C32 C33 1.528(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.534(4) . ?
C35 Al2 2.026(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C38 1.523(4) . ?
C36 C37 1.528(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.534(4) . ?
C39 Al2 2.030(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C42 1.523(4) . ?
C40 C41 1.525(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.534(4) . ?
C43 Al2 2.042(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.525(4) . ?
C44 C46 1.534(4) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N1 Si1 1.735(3) . ?
N1 Si2 1.738(3) . ?
N1 Nd1 2.329(2) . ?
Nd1 O1 2.500(2) . ?
Nd1 O4 2.5369(19) . ?
Nd1 O6 2.541(2) . ?
Nd1 O5 2.545(2) . ?
Nd1 O3 2.5449(19) . ?
Nd1 O2 2.578(2) . ?
Nd1 H1 2.39(3) . ?
Al1 H1 1.70(3) . ?

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
O1 C1 C2 105.7(2) . . ?
O1 C1 H1A 110.6 . . ?
C2 C1 H1A 110.6 . . ?
O1 C1 H1B 110.6 . . ?
C2 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
O2 C2 C1 106.5(2) . . ?
O2 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
O2 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O2 C3 C4 107.4(2) . . ?
O2 C3 H3A 110.2 . . ?
C4 C3 H3A 110.2 . . ?
O2 C3 H3B 110.2 . . ?
C4 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
O3 C4 C3 107.5(2) . . ?
O3 C4 H4A 110.2 . . ?
C3 C4 H4A 110.2 . . ?
O3 C4 H4B 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
O3 C5 C6 106.7(2) . . ?
O3 C5 H5A 110.4 . . ?
C6 C5 H5A 110.4 . . ?
O3 C5 H5B 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
O4 C6 C5 109.8(2) . . ?
O4 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
O4 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
O4 C7 C8 106.1(2) . . ?
O4 C7 H7A 110.5 . . ?
C8 C7 H7A 110.5 . . ?
O4 C7 H7B 110.5 . . ?
C8 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
O5 C8 C7 106.5(2) . . ?
O5 C8 H8A 110.4 . . ?
C7 C8 H8A 110.4 . . ?
O5 C8 H8B 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
O5 C9 C10 107.8(2) . . ?
O5 C9 H9A 110.1 . . ?
C10 C9 H9A 110.1 . . ?
O5 C9 H9B 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.5 . . ?
O6 C10 C9 109.0(2) . . ?
O6 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
O6 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O6 C11 C12 107.2(2) . . ?
O6 C11 H11A 110.3 . . ?
C12 C11 H11A 110.3 . . ?
O6 C11 H11B 110.3 . . ?
C12 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
O1 C12 C11 105.0(3) . . ?
O1 C12 H12A 110.8 . . ?
C11 C12 H12A 110.8 . . ?
O1 C12 H12B 110.8 . . ?
C11 C12 H12B 110.8 . . ?
H12A C12 H12B 108.8 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Al1 118.1(2) . . ?
C20 C19 H19A 107.8 . . ?
Al1 C19 H19A 107.8 . . ?
C20 C19 H19B 107.8 . . ?
Al1 C19 H19B 107.8 . . ?
H19A C19 H19B 107.1 . . ?
C22 C20 C21 109.7(3) . . ?
C22 C20 C19 111.2(3) . . ?
C21 C20 C19 112.3(3) . . ?
C22 C20 H20 107.8 . . ?
C21 C20 H20 107.8 . . ?
C19 C20 H20 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Al1 120.4(2) . . ?
C24 C23 H23A 107.2 . . ?
Al1 C23 H23A 107.2 . . ?
C24 C23 H23B 107.2 . . ?
Al1 C23 H23B 107.2 . . ?
H23A C23 H23B 106.9 . . ?
C25 C24 C23 112.5(3) . . ?
C25 C24 C26 109.9(3) . . ?
C23 C24 C26 112.4(3) . . ?
C25 C24 H24 107.2 . . ?
C23 C24 H24 107.2 . . ?
C26 C24 H24 107.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Al1 121.5(2) . . ?
C28 C27 H27A 107.0 . . ?
Al1 C27 H27A 107.0 . . ?
C28 C27 H27B 107.0 . . ?
Al1 C27 H27B 107.0 . . ?
H27A C27 H27B 106.7 . . ?
C29 C28 C30 109.7(3) . . ?
C29 C28 C27 112.9(3) . . ?
C30 C28 C27 110.8(2) . . ?
C29 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C27 C28 H28 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Al2 120.9(2) . . ?
C32 C31 H31A 107.1 . . ?
Al2 C31 H31A 107.1 . . ?
C32 C31 H31B 107.1 . . ?
Al2 C31 H31B 107.1 . . ?
H31A C31 H31B 106.8 . . ?
C34 C32 C33 110.2(3) . . ?
C34 C32 C31 111.6(2) . . ?
C33 C32 C31 112.7(3) . . ?
C34 C32 H32 107.4 . . ?
C33 C32 H32 107.4 . . ?
C31 C32 H32 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 Al2 117.9(2) . . ?
C36 C35 H35A 107.8 . . ?
Al2 C35 H35A 107.8 . . ?
C36 C35 H35B 107.8 . . ?
Al2 C35 H35B 107.8 . . ?
H35A C35 H35B 107.2 . . ?
C38 C36 C37 110.4(3) . . ?
C38 C36 C35 111.4(3) . . ?
C37 C36 C35 112.3(3) . . ?
C38 C36 H36 107.5 . . ?
C37 C36 H36 107.5 . . ?
C35 C36 H36 107.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 Al2 117.6(2) . . ?
C40 C39 H39A 107.9 . . ?
Al2 C39 H39A 107.9 . . ?
C40 C39 H39B 107.9 . . ?
Al2 C39 H39B 107.9 . . ?
H39A C39 H39B 107.2 . . ?
C42 C40 C41 109.2(3) . . ?
C42 C40 C39 113.2(3) . . ?
C41 C40 C39 110.9(3) . . ?
C42 C40 H40 107.8 . . ?
C41 C40 H40 107.8 . . ?
C39 C40 H40 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 Al2 118.0(2) . . ?
C44 C43 H43A 107.8 . . ?
Al2 C43 H43A 107.8 . . ?
C44 C43 H43B 107.8 . . ?
Al2 C43 H43B 107.8 . . ?
H43A C43 H43B 107.1 . . ?
C45 C44 C46 109.3(3) . . ?
C45 C44 C43 111.4(3) . . ?
C46 C44 C43 113.0(3) . . ?
C45 C44 H44 107.6 . . ?
C46 C44 H44 107.6 . . ?
C43 C44 H44 107.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si1 N1 Si2 114.78(14) . . ?
Si1 N1 Nd1 126.08(13) . . ?
Si2 N1 Nd1 119.12(13) . . ?
N1 Nd1 O1 87.31(8) . . ?
N1 Nd1 O4 83.34(7) . . ?
O1 Nd1 O4 170.36(7) . . ?
N1 Nd1 O6 98.05(7) . . ?
O1 Nd1 O6 61.93(7) . . ?
O4 Nd1 O6 117.09(6) . . ?
N1 Nd1 O5 117.30(8) . . ?
O1 Nd1 O5 121.53(7) . . ?
O4 Nd1 O5 61.68(6) . . ?
O6 Nd1 O5 62.58(6) . . ?
N1 Nd1 O3 97.72(7) . . ?
O1 Nd1 O3 121.62(7) . . ?
O4 Nd1 O3 62.29(6) . . ?
O6 Nd1 O3 164.00(7) . . ?
O5 Nd1 O3 107.30(6) . . ?
N1 Nd1 O2 101.93(8) . . ?
O1 Nd1 O2 61.53(6) . . ?
O4 Nd1 O2 122.78(6) . . ?
O6 Nd1 O2 118.33(6) . . ?
O5 Nd1 O2 140.53(6) . . ?
O3 Nd1 O2 60.53(6) . . ?
N1 Nd1 H1 170.1(7) . . ?
O1 Nd1 H1 83.5(7) . . ?
O4 Nd1 H1 106.0(7) . . ?
O6 Nd1 H1 80.8(7) . . ?
O5 Nd1 H1 71.0(7) . . ?
O3 Nd1 H1 84.1(7) . . ?
O2 Nd1 H1 70.4(7) . . ?
C1 O1 C12 117.4(2) . . ?
C1 O1 Nd1 122.27(17) . . ?
C12 O1 Nd1 113.81(17) . . ?
C2 O2 C3 112.3(2) . . ?
C2 O2 Nd1 118.89(17) . . ?
C3 O2 Nd1 115.34(16) . . ?
C5 O3 C4 111.7(2) . . ?
C5 O3 Nd1 123.18(16) . . ?
C4 O3 Nd1 124.99(15) . . ?
C6 O4 C7 114.2(2) . . ?
C6 O4 Nd1 112.43(16) . . ?
C7 O4 Nd1 112.12(16) . . ?
C8 O5 C9 110.8(2) . . ?
C8 O5 Nd1 122.18(16) . . ?
C9 O5 Nd1 122.83(17) . . ?
C11 O6 C10 111.0(2) . . ?
C11 O6 Nd1 121.03(18) . . ?
C10 O6 Nd1 117.64(16) . . ?
N1 Si1 C13 113.88(14) . . ?
N1 Si1 C14 112.34(14) . . ?
C13 Si1 C14 106.99(15) . . ?
N1 Si1 C15 112.90(14) . . ?
C13 Si1 C15 102.76(15) . . ?
C14 Si1 C15 107.28(15) . . ?
N1 Si2 C18 112.49(14) . . ?
N1 Si2 C17 113.50(14) . . ?
C18 Si2 C17 103.26(17) . . ?
N1 Si2 C16 113.66(14) . . ?
C18 Si2 C16 104.30(17) . . ?
C17 Si2 C16 108.75(15) . . ?
C23 Al1 C27 117.73(14) . . ?
C23 Al1 C19 111.81(14) . . ?
C27 Al1 C19 112.60(13) . . ?
C23 Al1 H1 104.5(10) . . ?
C27 Al1 H1 105.4(10) . . ?
C19 Al1 H1 103.1(10) . . ?
C35 Al2 C31 108.24(12) . . ?
C35 Al2 C39 109.25(12) . . ?
C31 Al2 C39 118.33(13) . . ?
C35 Al2 C43 108.87(13) . . ?
C31 Al2 C43 105.95(12) . . ?
C39 Al2 C43 105.85(12) . . ?

_refine_diff_density_max         1.606
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.108



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-Pr_mo_EM275_0m_all
_database_code_depnum_ccdc_archive 'CCDC 2249269'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2023-03-16 deposited with the CCDC.	2023-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H82 Al2 N Pr Si2'
_chemical_formula_weight         756.05

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3090(14)
_cell_length_b                   11.5249(18)
_cell_length_c                   21.018(3)
_cell_angle_alpha                94.5620(10)
_cell_angle_beta                 101.6150(10)
_cell_angle_gamma                92.7840(10)
_cell_volume                     2196.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9876
_cell_measurement_theta_min      2.630
_cell_measurement_theta_max      29.01

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.143
_exptl_absorpt_coefficient_mu    1.224
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            126853
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.776
_diffrn_reflns_theta_max         30.640
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13495
_reflns_number_gt                11229
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_vrf_PLAT972_1-Pr_mo_EM275_0m_all 
;
PROBLEM: Check Calcd Resid. Dens.  0.81A   From Pr1    -4.29 eA-3  
RESPONSE: The stucture shows a lot of disorder. Attempts to calculate Pr on
          two position did not give a reliable model and absorption 
		  correction did not fix that problem.
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+5.4955P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13495
_refine_ls_number_parameters     653
_refine_ls_number_restraints     1322
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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) . ?

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) . . ?

_refine_diff_density_max         2.075
_refine_diff_density_min         -5.547
_refine_diff_density_rms         0.110



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
