# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_25245
_database_code_depnum_ccdc_archive 'CCDC 2531468'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2026-04-11 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
;
 {(PPh3)Au[CPN3Bn]}2
;
_contact_author_fax              '+1 (812) 855-8300'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C11 H16 Au N3 P2'
_chemical_formula_sum            'C11 H16 Au N3 P2'
_chemical_formula_weight         449.17

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'
Au Au -2.0133 8.8022 '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'
P P 0.1023 0.0942 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.7846(16)
_cell_length_b                   9.0274(8)
_cell_length_c                   18.6839(16)
_cell_angle_alpha                90
_cell_angle_beta                 104.408(3)
_cell_angle_gamma                90
_cell_volume                     2905.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9643
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.47

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    10.330
_shelx_estimated_absorpt_T_min   0.139
_shelx_estimated_absorpt_T_max   0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4486
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G.M. Sheldrick, D. Stalke:
Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination.
J. Appl. Cryst. (2015), 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source_type              'Incoatec I\mS Diamond'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            61066
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6629
_reflns_number_gt                5847
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
C. B. Hübschle, G. M. Sheldrick, B. Dittrich:
ShelXle: a Qt graphical user interface for SHELXL.
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX6 v2024.9-0 (Bruker AXS, 2024)'
_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)+(0.0395P)²+18.3577P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6629
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_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
Au1 Au 0.11442(2) 0.43497(3) 0.43409(2) 0.02020(8) Uani 1 1 d . . . . .
N1 N 0.2388(4) 0.6100(7) 0.3847(3) 0.0289(13) Uani 1 1 d . . . . .
N2 N 0.2969(3) 0.7045(7) 0.4013(3) 0.0280(13) Uani 1 1 d . . . . .
N3 N 0.3127(3) 0.7417(6) 0.4732(3) 0.0206(11) Uani 1 1 d . . . . .
C1 C 0.2073(4) 0.5736(7) 0.4415(4) 0.0228(14) Uani 1 1 d . . . . .
P1 P 0.25444(11) 0.6642(2) 0.52168(11) 0.0319(4) Uani 1 1 d . . . . .
P2 P 0.00478(9) 0.29547(19) 0.42374(10) 0.0208(3) Uani 1 1 d . . . . .
C2 C 0.3774(4) 0.8464(7) 0.5009(4) 0.0243(14) Uani 1 1 d . . . . .
H2A H 0.371910 0.891184 0.547646 0.029 Uiso 1 1 calc R U . . .
H2B H 0.374697 0.927201 0.464443 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4561(4) 0.7706(8) 0.5141(4) 0.0252(14) Uani 1 1 d . . . . .
C4 C 0.4786(5) 0.6673(9) 0.5693(4) 0.0355(17) Uani 1 1 d . . . . .
H4 H 0.445302 0.643500 0.600333 0.043 Uiso 1 1 calc R U . . .
C5 C 0.5502(5) 0.5977(9) 0.5796(5) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.565019 0.524297 0.616933 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5992(5) 0.6330(10) 0.5372(6) 0.045(2) Uani 1 1 d . . . . .
H6 H 0.648434 0.585885 0.545645 0.054 Uiso 1 1 calc R U . . .
C7 C 0.5777(4) 0.7383(10) 0.4812(5) 0.041(2) Uani 1 1 d . . . . .
H7 H 0.611829 0.763123 0.451137 0.050 Uiso 1 1 calc R U . . .
C8 C 0.5058(4) 0.8061(9) 0.4700(5) 0.0327(16) Uani 1 1 d . . . . .
H8 H 0.490376 0.877558 0.431810 0.039 Uiso 1 1 calc R U . . .
C9 C -0.0091(4) 0.2136(8) 0.5076(4) 0.0290(15) Uani 1 1 d . . . . .
H9A H -0.006719 0.291044 0.544879 0.043 Uiso 1 1 calc R U . . .
H9B H -0.059872 0.164815 0.497427 0.043 Uiso 1 1 calc R U . . .
H9C H 0.031831 0.140385 0.526179 0.043 Uiso 1 1 calc R U . . .
C10 C -0.0011(5) 0.1404(9) 0.3614(5) 0.040(2) Uani 1 1 d . . . . .
H10A H 0.005937 0.175469 0.313880 0.060 Uiso 1 1 calc R U . . .
H10B H 0.039688 0.068523 0.382686 0.060 Uiso 1 1 calc R U . . .
H10C H -0.052016 0.092952 0.353934 0.060 Uiso 1 1 calc R U . . .
C11 C -0.0845(4) 0.3963(9) 0.3877(4) 0.0293(16) Uani 1 1 d . . . . .
H11A H -0.082383 0.445258 0.341427 0.044 Uiso 1 1 calc R U . . .
H11B H -0.128378 0.327271 0.378372 0.044 Uiso 1 1 calc R U . . .
H11C H -0.091011 0.470880 0.423763 0.044 Uiso 1 1 calc R U . . .
Au2 Au 0.21124(2) 0.12279(3) 0.45684(2) 0.02293(8) Uani 1 1 d . . . . .
N101 N 0.1759(3) 0.0145(7) 0.5969(3) 0.0267(12) Uani 1 1 d . . . . .
N102 N 0.1753(3) 0.0387(7) 0.6668(3) 0.0262(12) Uani 1 1 d . . . . .
N103 N 0.2043(3) 0.1723(6) 0.6895(3) 0.0228(11) Uani 1 1 d . . . . .
C101 C 0.2052(4) 0.1291(8) 0.5645(4) 0.0254(14) Uani 1 1 d . . . . .
P101 P 0.23212(11) 0.2759(2) 0.62490(11) 0.0278(4) Uani 1 1 d . . . . .
P102 P 0.21751(10) 0.10963(19) 0.33624(10) 0.0214(3) Uani 1 1 d . . . . .
C102 C 0.2002(4) 0.2153(9) 0.7643(4) 0.0272(15) Uani 1 1 d . . . . .
H10D H 0.246016 0.276642 0.787177 0.033 Uiso 1 1 calc R U . . .
H10E H 0.202061 0.125006 0.794818 0.033 Uiso 1 1 calc R U . . .
C103 C 0.1273(4) 0.3011(8) 0.7644(4) 0.0242(14) Uani 1 1 d . . . . .
C104 C 0.1315(4) 0.4282(9) 0.8061(4) 0.0299(16) Uani 1 1 d . . . . .
H104 H 0.180626 0.460701 0.834687 0.036 Uiso 1 1 calc R U . . .
C105 C 0.0664(5) 0.5089(10) 0.8072(5) 0.0390(19) Uani 1 1 d . . . . .
H105 H 0.070563 0.596463 0.836048 0.047 Uiso 1 1 calc R U . . .
C106 C -0.0065(5) 0.4610(9) 0.7652(5) 0.0378(19) Uani 1 1 d . . . . .
H106 H -0.051996 0.515534 0.766116 0.045 Uiso 1 1 calc R U . . .
C107 C -0.0118(4) 0.3353(10) 0.7231(5) 0.0369(19) Uani 1 1 d . . . . .
H107 H -0.060882 0.303166 0.694255 0.044 Uiso 1 1 calc R U . . .
C108 C 0.0546(4) 0.2550(9) 0.7224(5) 0.0342(17) Uani 1 1 d . . . . .
H108 H 0.050612 0.167881 0.693192 0.041 Uiso 1 1 calc R U . . .
C109 C 0.1760(5) 0.2676(8) 0.2814(4) 0.0323(16) Uani 1 1 d . . . . .
H10F H 0.123084 0.284148 0.286449 0.048 Uiso 1 1 calc R U . . .
H10G H 0.207705 0.355458 0.298552 0.048 Uiso 1 1 calc R U . . .
H10H H 0.174588 0.248955 0.229419 0.048 Uiso 1 1 calc R U . . .
C110 C 0.1653(4) -0.0444(8) 0.2844(4) 0.0312(16) Uani 1 1 d . . . . .
H11D H 0.183744 -0.137355 0.309864 0.047 Uiso 1 1 calc R U . . .
H11E H 0.109665 -0.033140 0.280627 0.047 Uiso 1 1 calc R U . . .
H11F H 0.174370 -0.045844 0.234796 0.047 Uiso 1 1 calc R U . . .
C111 C 0.3134(4) 0.0952(8) 0.3208(4) 0.0286(15) Uani 1 1 d . . . . .
H11G H 0.340771 0.011047 0.348821 0.043 Uiso 1 1 calc R U . . .
H11H H 0.309273 0.080021 0.267995 0.043 Uiso 1 1 calc R U . . .
H11I H 0.342390 0.186524 0.337127 0.043 Uiso 1 1 calc R U . . .


_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
Au1 C1 2.050(6) . ?
Au1 P2 2.2887(16) . ?
Au1 Au2 3.2746(4) . ?
N1 N2 1.315(8) . ?
N1 C1 1.358(9) . ?
N2 N3 1.343(8) . ?
N3 C2 1.481(8) . ?
N3 P1 1.688(6) . ?
C1 P1 1.730(7) . ?
P2 C9 1.805(7) . ?
P2 C10 1.807(8) . ?
P2 C11 1.808(7) . ?
C2 C3 1.521(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.375(11) . ?
C3 C8 1.387(10) . ?
C4 C5 1.391(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.353(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(11) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Au2 C101 2.042(7) . ?
Au2 P102 2.2867(17) . ?
N101 N102 1.326(8) . ?
N101 C101 1.366(9) . ?
N102 N103 1.339(8) . ?
N103 C102 1.470(9) . ?
N103 P101 1.695(6) . ?
C101 P101 1.729(8) . ?
P102 C109 1.803(8) . ?
P102 C111 1.805(7) . ?
P102 C110 1.812(7) . ?
C102 C103 1.510(9) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C103 C104 1.378(10) . ?
C103 C108 1.399(10) . ?
C104 C105 1.373(11) . ?
C104 H104 0.9500 . ?
C105 C106 1.406(13) . ?
C105 H105 0.9500 . ?
C106 C107 1.372(13) . ?
C106 H106 0.9500 . ?
C107 C108 1.388(10) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C111 H11H 0.9800 . ?
C111 H11I 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
C1 Au1 P2 175.7(2) . . ?
C1 Au1 Au2 97.35(19) . . ?
P2 Au1 Au2 86.95(4) . . ?
N2 N1 C1 115.1(6) . . ?
N1 N2 N3 110.8(5) . . ?
N2 N3 C2 117.3(5) . . ?
N2 N3 P1 115.4(4) . . ?
C2 N3 P1 127.2(5) . . ?
N1 C1 P1 110.9(5) . . ?
N1 C1 Au1 125.3(5) . . ?
P1 C1 Au1 123.8(4) . . ?
N3 P1 C1 87.7(3) . . ?
C9 P2 C10 104.1(4) . . ?
C9 P2 C11 103.5(3) . . ?
C10 P2 C11 104.2(4) . . ?
C9 P2 Au1 116.7(3) . . ?
C10 P2 Au1 113.1(2) . . ?
C11 P2 Au1 113.9(3) . . ?
N3 C2 C3 111.9(5) . . ?
N3 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N3 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C8 119.6(7) . . ?
C4 C3 C2 120.8(7) . . ?
C8 C3 C2 119.7(7) . . ?
C3 C4 C5 119.7(8) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.9(9) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.2(8) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.0(8) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C3 120.6(8) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
P2 C9 H9A 109.5 . . ?
P2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C101 Au2 P102 178.6(2) . . ?
C101 Au2 Au1 87.10(19) . . ?
P102 Au2 Au1 94.00(4) . . ?
N102 N101 C101 114.2(6) . . ?
N101 N102 N103 111.3(5) . . ?
N102 N103 C102 115.7(6) . . ?
N102 N103 P101 115.4(5) . . ?
C102 N103 P101 128.6(5) . . ?
N101 C101 P101 111.4(5) . . ?
N101 C101 Au2 122.4(5) . . ?
P101 C101 Au2 126.2(4) . . ?
N103 P101 C101 87.7(3) . . ?
C109 P102 C111 103.7(4) . . ?
C109 P102 C110 102.7(4) . . ?
C111 P102 C110 103.8(3) . . ?
C109 P102 Au2 113.9(2) . . ?
C111 P102 Au2 116.2(3) . . ?
C110 P102 Au2 115.0(3) . . ?
N103 C102 C103 112.5(6) . . ?
N103 C102 H10D 109.1 . . ?
C103 C102 H10D 109.1 . . ?
N103 C102 H10E 109.1 . . ?
C103 C102 H10E 109.1 . . ?
H10D C102 H10E 107.8 . . ?
C104 C103 C108 118.5(7) . . ?
C104 C103 C102 120.1(6) . . ?
C108 C103 C102 121.4(7) . . ?
C105 C104 C103 121.5(7) . . ?
C105 C104 H104 119.2 . . ?
C103 C104 H104 119.2 . . ?
C104 C105 C106 119.6(8) . . ?
C104 C105 H105 120.2 . . ?
C106 C105 H105 120.2 . . ?
C107 C106 C105 119.7(7) . . ?
C107 C106 H106 120.1 . . ?
C105 C106 H106 120.1 . . ?
C106 C107 C108 120.1(8) . . ?
C106 C107 H107 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 C103 120.6(8) . . ?
C107 C108 H108 119.7 . . ?
C103 C108 H108 119.7 . . ?
P102 C109 H10F 109.5 . . ?
P102 C109 H10G 109.5 . . ?
H10F C109 H10G 109.5 . . ?
P102 C109 H10H 109.5 . . ?
H10F C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
P102 C110 H11D 109.5 . . ?
P102 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
P102 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
P102 C111 H11G 109.5 . . ?
P102 C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
P102 C111 H11I 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 1.2(9) . . . . ?
N1 N2 N3 C2 179.3(6) . . . . ?
N1 N2 N3 P1 -1.6(7) . . . . ?
N2 N1 C1 P1 -0.3(8) . . . . ?
N2 N1 C1 Au1 178.1(5) . . . . ?
N2 N3 P1 C1 1.2(5) . . . . ?
C2 N3 P1 C1 -179.8(6) . . . . ?
N1 C1 P1 N3 -0.5(5) . . . . ?
Au1 C1 P1 N3 -178.9(4) . . . . ?
N2 N3 C2 C3 -78.4(8) . . . . ?
P1 N3 C2 C3 102.7(6) . . . . ?
N3 C2 C3 C4 -67.4(9) . . . . ?
N3 C2 C3 C8 112.7(7) . . . . ?
C8 C3 C4 C5 -1.1(11) . . . . ?
C2 C3 C4 C5 179.0(7) . . . . ?
C3 C4 C5 C6 1.7(12) . . . . ?
C4 C5 C6 C7 -1.3(13) . . . . ?
C5 C6 C7 C8 0.3(13) . . . . ?
C6 C7 C8 C3 0.4(12) . . . . ?
C4 C3 C8 C7 0.0(12) . . . . ?
C2 C3 C8 C7 180.0(7) . . . . ?
C101 N101 N102 N103 -0.1(8) . . . . ?
N101 N102 N103 C102 175.1(5) . . . . ?
N101 N102 N103 P101 1.2(7) . . . . ?
N102 N101 C101 P101 -0.9(8) . . . . ?
N102 N101 C101 Au2 -178.9(5) . . . . ?
N102 N103 P101 C101 -1.4(5) . . . . ?
C102 N103 P101 C101 -174.3(6) . . . . ?
N101 C101 P101 N103 1.2(5) . . . . ?
Au2 C101 P101 N103 179.2(4) . . . . ?
N102 N103 C102 C103 -92.3(7) . . . . ?
P101 N103 C102 C103 80.6(7) . . . . ?
N103 C102 C103 C104 -134.1(7) . . . . ?
N103 C102 C103 C108 45.4(9) . . . . ?
C108 C103 C104 C105 0.2(11) . . . . ?
C102 C103 C104 C105 179.8(7) . . . . ?
C103 C104 C105 C106 0.3(12) . . . . ?
C104 C105 C106 C107 -0.7(12) . . . . ?
C105 C106 C107 C108 0.7(12) . . . . ?
C106 C107 C108 C103 -0.1(12) . . . . ?
C104 C103 C108 C107 -0.3(11) . . . . ?
C102 C103 C108 C107 -179.9(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10C N102 0.98 2.44 3.417(9) 176.5 3_556 yes
C109 H10H N2 0.98 2.65 3.611(9) 167.9 2_545 yes
C110 H11D N2 0.98 2.70 3.583(10) 150.0 1_545 yes
C10 H10C N102 0.98 2.44 3.417(9) 176.5 3_556 yes
C109 H10H N2 0.98 2.65 3.611(9) 167.9 2_545 yes

_refine_diff_density_max         1.339
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.216

####################################################################### 
# 
# 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_25302
_database_code_depnum_ccdc_archive 'CCDC 2531467'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
;
 ICPN3Bn
;
_contact_author_fax              '+1 (812) 855-8300'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C8 H7 I N3 P'
_chemical_formula_sum            'C8 H7 I N3 P'
_chemical_formula_weight         303.04

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'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 '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                   6.2162(5)
_cell_length_b                   8.1483(7)
_cell_length_c                   9.9156(9)
_cell_angle_alpha                88.024(3)
_cell_angle_beta                 85.736(3)
_cell_angle_gamma                89.791(3)
_cell_volume                     500.55(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.46

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_F_000             288
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    3.314
_shelx_estimated_absorpt_T_min   0.563
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.551359
_exptl_absorpt_correction_T_max  0.745553
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G.M. Sheldrick, D. Stalke:
Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination.
J. Appl. Cryst. (2015), 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source_type              'Incoatec I\mS Diamond'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            CMOS
_diffrn_reflns_number            18998
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.501
_diffrn_reflns_theta_max         27.586
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             2304
_reflns_number_gt                2135
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
C. B. Hübschle, G. M. Sheldrick, B. Dittrich:
ShelXle: a Qt graphical user interface for SHELXL.
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX6 v2024.9-0 (Bruker AXS, 2024)'
_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)+(0.0422P)²+8.3784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2304
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1536
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.000
_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
I1 I 0.75167(10) 0.82700(7) 0.51762(6) 0.0370(2) Uani 1 1 d . . . . .
C1 C 0.5418(13) 0.7646(9) 0.3748(8) 0.0267(15) Uani 1 1 d . . . . .
P1 P 0.3123(4) 0.6500(3) 0.4047(2) 0.0315(5) Uani 1 1 d . . . . .
N1 N 0.5823(12) 0.8197(10) 0.2453(7) 0.0348(16) Uani 1 1 d . . . . .
N2 N 0.4330(12) 0.7752(10) 0.1669(7) 0.0338(15) Uani 1 1 d . . . . .
N3 N 0.2825(11) 0.6843(8) 0.2380(7) 0.0254(13) Uani 1 1 d . . . . .
C2 C 0.0990(14) 0.6335(10) 0.1612(9) 0.0294(16) Uani 1 1 d . . . . .
H2B H 0.125273 0.672257 0.065637 0.035 Uiso 1 1 calc R U . . .
H2A H -0.034492 0.686888 0.198842 0.035 Uiso 1 1 calc R U . . .
C3 C 0.0665(13) 0.4495(9) 0.1661(8) 0.0256(15) Uani 1 1 d . . . . .
C4 C -0.1274(14) 0.3824(10) 0.2182(8) 0.0313(17) Uani 1 1 d . . . . .
H4 H -0.238630 0.451431 0.255137 0.038 Uiso 1 1 calc R U . . .
C5 C -0.1595(16) 0.2137(11) 0.2165(9) 0.038(2) Uani 1 1 d . . . . .
H5 H -0.293149 0.167667 0.251691 0.046 Uiso 1 1 calc R U . . .
C6 C 0.0029(16) 0.1125(10) 0.1637(9) 0.0353(19) Uani 1 1 d . . . . .
H6 H -0.019248 -0.002773 0.163500 0.042 Uiso 1 1 calc R U . . .
C9 C 0.1972(15) 0.1786(10) 0.1112(8) 0.0330(18) Uani 1 1 d . . . . .
H9 H 0.308095 0.109115 0.074406 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2295(13) 0.3468(10) 0.1126(8) 0.0290(16) Uani 1 1 d . . . . .
H10 H 0.363066 0.392431 0.076937 0.035 Uiso 1 1 calc R U . . .


_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
I1 C1 2.072(8) . ?
C1 N1 1.352(11) . ?
C1 P1 1.710(8) . ?
P1 N3 1.690(7) . ?
N1 N2 1.314(10) . ?
N2 N3 1.339(10) . ?
N3 C2 1.486(10) . ?
C2 C3 1.513(11) . ?
C2 H2B 0.9900 . ?
C2 H2A 0.9900 . ?
C3 C4 1.383(11) . ?
C3 C10 1.397(11) . ?
C4 C5 1.391(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(14) . ?
C5 H5 0.9500 . ?
C6 C9 1.383(13) . ?
C6 H6 0.9500 . ?
C9 C10 1.386(12) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?

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
N1 C1 P1 114.9(6) . . ?
N1 C1 I1 119.0(6) . . ?
P1 C1 I1 126.1(4) . . ?
N3 P1 C1 84.8(4) . . ?
N2 N1 C1 112.4(7) . . ?
N1 N2 N3 110.3(7) . . ?
N2 N3 C2 115.1(6) . . ?
N2 N3 P1 117.5(5) . . ?
C2 N3 P1 127.3(6) . . ?
N3 C2 C3 112.7(6) . . ?
N3 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
N3 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
H2B C2 H2A 107.8 . . ?
C4 C3 C10 119.6(7) . . ?
C4 C3 C2 120.3(7) . . ?
C10 C3 C2 120.0(7) . . ?
C3 C4 C5 119.9(8) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.2(8) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C9 C6 C5 120.3(8) . . ?
C9 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C9 C10 119.7(8) . . ?
C6 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C3 120.4(8) . . ?
C9 C10 H10 119.8 . . ?
C3 C10 H10 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 P1 N3 -0.3(6) . . . . ?
I1 C1 P1 N3 178.4(5) . . . . ?
P1 C1 N1 N2 0.8(10) . . . . ?
I1 C1 N1 N2 -178.0(6) . . . . ?
C1 N1 N2 N3 -1.0(10) . . . . ?
N1 N2 N3 C2 177.1(7) . . . . ?
N1 N2 N3 P1 0.8(9) . . . . ?
C1 P1 N3 N2 -0.3(6) . . . . ?
C1 P1 N3 C2 -176.1(7) . . . . ?
N2 N3 C2 C3 124.5(8) . . . . ?
P1 N3 C2 C3 -59.6(9) . . . . ?
N3 C2 C3 C4 121.0(8) . . . . ?
N3 C2 C3 C10 -61.7(10) . . . . ?
C10 C3 C4 C5 -0.3(12) . . . . ?
C2 C3 C4 C5 177.0(8) . . . . ?
C3 C4 C5 C6 0.5(13) . . . . ?
C4 C5 C6 C9 -0.6(13) . . . . ?
C5 C6 C9 C10 0.5(13) . . . . ?
C6 C9 C10 C3 -0.3(12) . . . . ?
C4 C3 C10 C9 0.2(12) . . . . ?
C2 C3 C10 C9 -177.1(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2A N1 0.99 2.63 3.601(12) 167.3 1_455 yes

_refine_diff_density_max         2.825
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.215

####################################################################### 
# 
# 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_25042
_database_code_depnum_ccdc_archive 'CCDC 2531460'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
;
 [{N(Dipp)}2(CMe)2CH]Al(CP)(OSiiPr3)
;
_contact_author_fax              '+1 (812) 855-8300'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C39 H62 Al N2 O P Si'
_chemical_formula_sum            'C39 H62 Al N2 O P Si'
_chemical_formula_weight         660.94

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.3918(7)
_cell_length_b                   19.2180(14)
_cell_length_c                   20.1992(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.649(2)
_cell_angle_gamma                90
_cell_volume                     4020.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9719
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.18

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    0.150
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7128
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G.M. Sheldrick, D. Stalke:
Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination.
J. Appl. Cryst. (2015), 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source_type              'Incoatec I\mS Diamond'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            CMOS
_diffrn_reflns_number            148222
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.023
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9994
_reflns_number_gt                7586
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
C. B. Hübschle, G. M. Sheldrick, B. Dittrich:
ShelXle: a Qt graphical user interface for SHELXL.
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX6 v2024.9-0 (Bruker AXS, 2024)'
_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)+(0.1107P)²+3.1576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9994
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0675
_refine_ls_wR_factor_ref         0.2151
_refine_ls_wR_factor_gt          0.1920
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Al1 Al 0.35137(6) 0.74772(3) 0.13119(3) 0.02794(15) Uani 1 1 d . . . . .
P1 P 0.58272(11) 0.77683(5) 0.26471(5) 0.0824(3) Uani 1 1 d . . . . .
N1 N 0.40017(17) 0.66716(8) 0.08513(8) 0.0317(3) Uani 1 1 d . . . . .
N2 N 0.39321(17) 0.81478(8) 0.06765(8) 0.0309(3) Uani 1 1 d . . . . .
C1 C 0.4781(3) 0.76253(12) 0.20731(12) 0.0450(5) Uani 1 1 d . . . . .
C2 C 0.5042(2) 0.67253(11) 0.05059(11) 0.0360(4) Uani 1 1 d . . . . .
C3 C 0.5552(2) 0.73652(11) 0.03244(12) 0.0385(5) Uani 1 1 d . . . . .
H3 H 0.638633 0.735239 0.016399 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4975(2) 0.80229(11) 0.03520(10) 0.0347(4) Uani 1 1 d . . . . .
C5 C 0.5714(3) 0.60824(13) 0.02763(14) 0.0522(6) Uani 1 1 d . . . . .
H5A H 0.645126 0.622007 0.003248 0.078 Uiso 1 1 calc R U . . .
H5B H 0.601923 0.580178 0.066272 0.078 Uiso 1 1 calc R U . . .
H5C H 0.510835 0.580835 -0.001518 0.078 Uiso 1 1 calc R U . . .
C6 C 0.5596(3) 0.85959(13) -0.00221(14) 0.0478(6) Uani 1 1 d . . . . .
H6A H 0.634490 0.840986 -0.022838 0.072 Uiso 1 1 calc R U . . .
H6B H 0.496979 0.877976 -0.036728 0.072 Uiso 1 1 calc R U . . .
H6C H 0.587501 0.896997 0.028649 0.072 Uiso 1 1 calc R U . . .
C7 C 0.3400(2) 0.59939(10) 0.08961(10) 0.0348(4) Uani 1 1 d . . . . .
C8 C 0.3649(3) 0.55903(12) 0.14710(11) 0.0448(5) Uani 1 1 d . . . . .
C9 C 0.3048(3) 0.49428(13) 0.14946(13) 0.0534(6) Uani 1 1 d . . . . .
H9 H 0.320414 0.466181 0.187972 0.064 Uiso 1 1 calc R U . . .
C10 C 0.2236(3) 0.47018(13) 0.09758(14) 0.0526(6) Uani 1 1 d . . . . .
H10 H 0.183492 0.425979 0.100407 0.063 Uiso 1 1 calc R U . . .
C11 C 0.2005(3) 0.51029(12) 0.04138(13) 0.0470(5) Uani 1 1 d . . . . .
H11 H 0.144358 0.493226 0.005556 0.056 Uiso 1 1 calc R U . . .
C12 C 0.2580(2) 0.57580(11) 0.03596(11) 0.0383(5) Uani 1 1 d . . . . .
C13 C 0.4562(3) 0.58249(13) 0.20520(12) 0.0579(7) Uani 1 1 d . . . . .
H13 H 0.479796 0.632165 0.197717 0.069 Uiso 1 1 calc R U . . .
C14 C 0.3934(4) 0.5781(2) 0.27047(15) 0.0832(11) Uani 1 1 d . . . . .
H14A H 0.454819 0.593553 0.306851 0.125 Uiso 1 1 calc R U . . .
H14B H 0.316718 0.607948 0.268309 0.125 Uiso 1 1 calc R U . . .
H14C H 0.368007 0.529835 0.278325 0.125 Uiso 1 1 calc R U . . .
C15 C 0.5814(3) 0.5392(2) 0.21130(19) 0.0825(11) Uani 1 1 d . . . . .
H15A H 0.637722 0.555856 0.249270 0.124 Uiso 1 1 calc R U . . .
H15B H 0.560229 0.490142 0.217949 0.124 Uiso 1 1 calc R U . . .
H15C H 0.625820 0.544097 0.170578 0.124 Uiso 1 1 calc R U . . .
C16 C 0.2271(3) 0.61798(12) -0.02700(12) 0.0450(5) Uani 1 1 d . . . . .
H16 H 0.279207 0.661758 -0.022993 0.054 Uiso 1 1 calc R U . . .
C17 C 0.0860(3) 0.63829(19) -0.03473(18) 0.0718(9) Uani 1 1 d . . . . .
H17A H 0.068782 0.665365 -0.075600 0.108 Uiso 1 1 calc R U . . .
H17B H 0.032533 0.596226 -0.037055 0.108 Uiso 1 1 calc R U . . .
H17C H 0.065363 0.666429 0.003459 0.108 Uiso 1 1 calc R U . . .
C18 C 0.2645(4) 0.57904(18) -0.08900(14) 0.0726(9) Uani 1 1 d . . . . .
H18A H 0.356052 0.566247 -0.083277 0.109 Uiso 1 1 calc R U . . .
H18B H 0.211952 0.536870 -0.095289 0.109 Uiso 1 1 calc R U . . .
H18C H 0.249477 0.609166 -0.128008 0.109 Uiso 1 1 calc R U . . .
C19 C 0.3298(2) 0.88194(10) 0.05913(10) 0.0344(4) Uani 1 1 d . . . . .
C20 C 0.3737(2) 0.93908(11) 0.09839(12) 0.0407(5) Uani 1 1 d . . . . .
C21 C 0.3089(3) 1.00258(12) 0.08778(14) 0.0504(6) Uani 1 1 d . . . . .
H21 H 0.335328 1.041642 0.114318 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2085(3) 1.00965(13) 0.04015(16) 0.0548(7) Uani 1 1 d . . . . .
H22 H 0.167611 1.053566 0.033188 0.066 Uiso 1 1 calc R U . . .
C23 C 0.1664(2) 0.95325(13) 0.00222(14) 0.0495(6) Uani 1 1 d . . . . .
H23 H 0.096620 0.958820 -0.030763 0.059 Uiso 1 1 calc R U . . .
C24 C 0.2246(2) 0.88782(12) 0.01142(11) 0.0390(5) Uani 1 1 d . . . . .
C25 C 0.4859(3) 0.93538(12) 0.15100(13) 0.0496(6) Uani 1 1 d . . . . .
H25 H 0.523963 0.887643 0.149817 0.059 Uiso 1 1 calc R U . . .
C26 C 0.4386(4) 0.94672(17) 0.21985(15) 0.0705(9) Uani 1 1 d . . . . .
H26A H 0.511980 0.944215 0.253446 0.106 Uiso 1 1 calc R U . . .
H26B H 0.397854 0.992604 0.221618 0.106 Uiso 1 1 calc R U . . .
H26C H 0.375593 0.910627 0.228660 0.106 Uiso 1 1 calc R U . . .
C27 C 0.5920(3) 0.98814(16) 0.1372(2) 0.0711(9) Uani 1 1 d . . . . .
H27A H 0.663162 0.984556 0.171924 0.107 Uiso 1 1 calc R U . . .
H27B H 0.624160 0.978112 0.093881 0.107 Uiso 1 1 calc R U . . .
H27C H 0.556203 1.035324 0.136871 0.107 Uiso 1 1 calc R U . . .
C28 C 0.1763(2) 0.82600(14) -0.02995(12) 0.0477(6) Uani 1 1 d . . . . .
H28 H 0.187611 0.783905 -0.000964 0.057 Uiso 1 1 calc R U . . .
C29 C 0.0328(3) 0.83093(18) -0.05292(16) 0.0631(8) Uani 1 1 d . . . . .
H29A H -0.017039 0.838441 -0.014379 0.095 Uiso 1 1 calc R U . . .
H29B H 0.018668 0.869936 -0.083910 0.095 Uiso 1 1 calc R U . . .
H29C H 0.004746 0.787579 -0.075200 0.095 Uiso 1 1 calc R U . . .
C30 C 0.2552(4) 0.8144(2) -0.08849(16) 0.0779(10) Uani 1 1 d . . . . .
H30A H 0.221272 0.774134 -0.114024 0.117 Uiso 1 1 calc R U . . .
H30B H 0.250280 0.855812 -0.116925 0.117 Uiso 1 1 calc R U . . .
H30C H 0.345404 0.805796 -0.072544 0.117 Uiso 1 1 calc R U . . .
O1 O 0.19611(15) 0.74693(8) 0.15224(8) 0.0403(4) Uani 1 1 d . . . . .
Si1 Si 0.07443(7) 0.75196(3) 0.19770(4) 0.04390(18) Uani 1 1 d . . . . .
C31 C 0.0125(3) 0.65978(16) 0.20983(17) 0.0632(8) Uani 1 1 d . . . . .
H31 H 0.083300 0.634917 0.236704 0.076 Uiso 1 1 calc R U . . .
C32 C -0.0109(5) 0.6191(2) 0.1474(2) 0.118(2) Uani 1 1 d . . . . .
H32A H 0.065195 0.622065 0.121824 0.177 Uiso 1 1 calc R U . . .
H32B H -0.027266 0.570382 0.158108 0.177 Uiso 1 1 calc R U . . .
H32C H -0.086006 0.638218 0.120958 0.177 Uiso 1 1 calc R U . . .
C33 C -0.1042(4) 0.6558(2) 0.2499(2) 0.0951(14) Uani 1 1 d . . . . .
H33A H -0.087744 0.682747 0.290901 0.143 Uiso 1 1 calc R U . . .
H33B H -0.179545 0.674997 0.223774 0.143 Uiso 1 1 calc R U . . .
H33C H -0.120805 0.607160 0.260924 0.143 Uiso 1 1 calc R U . . .
C34 C 0.1304(3) 0.79083(18) 0.28175(15) 0.0632(8) Uani 1 1 d . . . . .
H34 H 0.184890 0.831927 0.272175 0.076 Uiso 1 1 calc R U . . .
C35 C 0.2162(4) 0.7433(3) 0.32573(18) 0.0903(13) Uani 1 1 d . . . . .
H35A H 0.285626 0.725183 0.300559 0.135 Uiso 1 1 calc R U . . .
H35B H 0.253498 0.769438 0.364279 0.135 Uiso 1 1 calc R U . . .
H35C H 0.164873 0.704457 0.340847 0.135 Uiso 1 1 calc R U . . .
C36 C 0.0216(4) 0.8191(2) 0.32157(19) 0.0823(11) Uani 1 1 d . . . . .
H36A H -0.034246 0.849877 0.293262 0.123 Uiso 1 1 calc R U . . .
H36B H -0.029507 0.780139 0.336688 0.123 Uiso 1 1 calc R U . . .
H36C H 0.059119 0.845120 0.360119 0.123 Uiso 1 1 calc R U . . .
C37 C -0.0475(3) 0.8116(2) 0.1552(2) 0.0812(11) Uani 1 1 d . . . . .
H37 H -0.046287 0.795488 0.108194 0.097 Uiso 1 1 calc R U . A 1
C38 C 0.0059(4) 0.88515(19) 0.1498(2) 0.0789(10) Uani 1 1 d . . . . .
H38A H 0.099162 0.882926 0.145714 0.118 Uiso 1 1 calc R U . . .
H38B H -0.036438 0.908161 0.110634 0.118 Uiso 1 1 calc R U . . .
H38C H -0.010609 0.911616 0.189754 0.118 Uiso 1 1 calc R U . . .
C39 C -0.1804(7) 0.8159(6) 0.1611(6) 0.114(4) Uani 0.516(9) 1 d . . P B 1
H39A H -0.216101 0.768971 0.164569 0.171 Uiso 0.516(9) 1 calc R U P B 1
H39B H -0.196275 0.842625 0.200934 0.171 Uiso 0.516(9) 1 calc R U P B 1
H39C H -0.222104 0.839171 0.121813 0.171 Uiso 0.516(9) 1 calc R U P B 1
C39A C -0.1214(7) 0.7784(4) 0.0982(4) 0.083(3) Uani 0.484(9) 1 d . . P B 2
H39D H -0.147712 0.731526 0.110818 0.125 Uiso 0.484(9) 1 calc R U P B 2
H39E H -0.198299 0.806246 0.085252 0.125 Uiso 0.484(9) 1 calc R U P B 2
H39F H -0.067335 0.775220 0.060783 0.125 Uiso 0.484(9) 1 calc R U P B 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
Al1 O1 1.7016(16) . ?
Al1 N2 1.8942(17) . ?
Al1 N1 1.8963(17) . ?
Al1 C1 1.962(3) . ?
P1 C1 1.549(3) . ?
N1 C2 1.337(3) . ?
N1 C7 1.451(3) . ?
N2 C4 1.333(3) . ?
N2 C19 1.453(3) . ?
C2 C3 1.400(3) . ?
C2 C5 1.511(3) . ?
C3 C4 1.402(3) . ?
C3 H3 0.9500 . ?
C4 C6 1.509(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.399(3) . ?
C7 C8 1.403(3) . ?
C8 C9 1.395(3) . ?
C8 C13 1.517(3) . ?
C9 C10 1.371(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(3) . ?
C11 H11 0.9500 . ?
C12 C16 1.520(3) . ?
C13 C14 1.521(5) . ?
C13 C15 1.540(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.513(4) . ?
C16 C18 1.536(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.402(3) . ?
C19 C20 1.409(3) . ?
C20 C21 1.402(3) . ?
C20 C25 1.514(4) . ?
C21 C22 1.368(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(3) . ?
C23 H23 0.9500 . ?
C24 C28 1.515(3) . ?
C25 C26 1.528(4) . ?
C25 C27 1.540(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.510(4) . ?
C28 C29 1.528(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 . ?
O1 Si1 1.6246(16) . ?
Si1 C37 1.865(4) . ?
Si1 C34 1.902(3) . ?
Si1 C31 1.908(3) . ?
C31 C32 1.487(5) . ?
C31 C33 1.513(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.513(5) . ?
C34 C36 1.539(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.399(8) . ?
C37 C39A 1.477(9) . ?
C37 C38 1.526(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 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
O1 Al1 N2 116.73(8) . . ?
O1 Al1 N1 114.33(8) . . ?
N2 Al1 N1 97.92(8) . . ?
O1 Al1 C1 113.27(10) . . ?
N2 Al1 C1 104.83(9) . . ?
N1 Al1 C1 108.28(9) . . ?
C2 N1 C7 118.19(17) . . ?
C2 N1 Al1 116.92(14) . . ?
C7 N1 Al1 124.65(13) . . ?
C4 N2 C19 118.73(16) . . ?
C4 N2 Al1 116.81(14) . . ?
C19 N2 Al1 123.90(13) . . ?
P1 C1 Al1 176.66(18) . . ?
N1 C2 C3 122.94(19) . . ?
N1 C2 C5 120.71(19) . . ?
C3 C2 C5 116.3(2) . . ?
C2 C3 C4 127.5(2) . . ?
C2 C3 H3 116.2 . . ?
C4 C3 H3 116.2 . . ?
N2 C4 C3 123.33(19) . . ?
N2 C4 C6 120.82(19) . . ?
C3 C4 C6 115.85(19) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 121.5(2) . . ?
C12 C7 N1 118.77(18) . . ?
C8 C7 N1 119.76(19) . . ?
C9 C8 C7 117.9(2) . . ?
C9 C8 C13 119.5(2) . . ?
C7 C8 C13 122.6(2) . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 121.3(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C11 117.9(2) . . ?
C7 C12 C16 123.32(19) . . ?
C11 C12 C16 118.8(2) . . ?
C8 C13 C14 111.6(3) . . ?
C8 C13 C15 111.9(2) . . ?
C14 C13 C15 108.7(3) . . ?
C8 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C12 111.2(2) . . ?
C17 C16 C18 110.4(3) . . ?
C12 C16 C18 111.8(2) . . ?
C17 C16 H16 107.7 . . ?
C12 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 121.5(2) . . ?
C24 C19 N2 118.29(19) . . ?
C20 C19 N2 120.17(19) . . ?
C21 C20 C19 117.5(2) . . ?
C21 C20 C25 118.8(2) . . ?
C19 C20 C25 123.7(2) . . ?
C22 C21 C20 121.6(2) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 121.2(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 117.9(2) . . ?
C23 C24 C28 120.7(2) . . ?
C19 C24 C28 121.41(19) . . ?
C20 C25 C26 110.2(2) . . ?
C20 C25 C27 111.3(2) . . ?
C26 C25 C27 111.1(3) . . ?
C20 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C24 111.8(2) . . ?
C30 C28 C29 110.5(2) . . ?
C24 C28 C29 113.0(2) . . ?
C30 C28 H28 107.1 . . ?
C24 C28 H28 107.1 . . ?
C29 C28 H28 107.1 . . ?
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 . . ?
Si1 O1 Al1 159.70(12) . . ?
O1 Si1 C37 107.90(15) . . ?
O1 Si1 C34 109.40(12) . . ?
C37 Si1 C34 108.45(17) . . ?
O1 Si1 C31 107.67(11) . . ?
C37 Si1 C31 113.96(17) . . ?
C34 Si1 C31 109.38(15) . . ?
C32 C31 C33 110.2(3) . . ?
C32 C31 Si1 114.3(3) . . ?
C33 C31 Si1 114.1(2) . . ?
C32 C31 H31 105.8 . . ?
C33 C31 H31 105.8 . . ?
Si1 C31 H31 105.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 109.2(3) . . ?
C35 C34 Si1 114.2(2) . . ?
C36 C34 Si1 114.9(3) . . ?
C35 C34 H34 105.9 . . ?
C36 C34 H34 105.9 . . ?
Si1 C34 H34 105.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 108.6(6) . . ?
C39A C37 C38 121.0(5) . . ?
C39 C37 Si1 129.5(6) . . ?
C39A C37 Si1 112.6(4) . . ?
C38 C37 Si1 111.4(3) . . ?
C39 C37 H37 100.8 . . ?
C38 C37 H37 100.8 . . ?
Si1 C37 H37 100.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C39A H39D 109.5 . . ?
C37 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?

_refine_diff_density_max         1.223
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_25132
_database_code_depnum_ccdc_archive 'CCDC 2531464'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
;
 [{N(Dipp)}2(CMe)2CH]Al(DMAP)[CPN3Bn]
;
_contact_author_fax              '+1 (812) 855-8300'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C46 H69 Al N5 O P Si'
_chemical_formula_sum            'C46 H69 Al N5 O P Si'
_chemical_formula_weight         794.10

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'
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'
P P 0.1023 0.0942 '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                   11.7670(4)
_cell_length_b                   17.4531(5)
_cell_length_c                   22.6120(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.2680(10)
_cell_angle_gamma                90
_cell_volume                     4569.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9438
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.23

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    0.145
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7217
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G.M. Sheldrick, D. Stalke:
Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination.
J. Appl. Cryst. (2015), 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source_type              'Incoatec I\mS Diamond'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            CMOS
_diffrn_reflns_number            187989
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.831
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11336
_reflns_number_gt                9486
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
C. B. Hübschle, G. M. Sheldrick, B. Dittrich:
ShelXle: a Qt graphical user interface for SHELXL.
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX6 v2024.9-0 (Bruker AXS, 2024)'
_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)+(0.0721P)²+1.7472P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11336
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.003
_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
Al1 Al 0.36679(3) 0.87157(2) 0.22328(2) 0.01401(9) Uani 1 1 d . . . . .
C1 C 0.51782(12) 0.91799(8) 0.25855(6) 0.0186(3) Uani 1 1 d . . . . .
P1 P 0.64402(3) 0.86811(2) 0.28162(2) 0.02413(10) Uani 1 1 d . . . . .
N1 N 0.53202(11) 0.99396(7) 0.27461(6) 0.0260(3) Uani 1 1 d . . . . .
N2 N 0.63463(12) 1.01196(7) 0.30421(7) 0.0293(3) Uani 1 1 d . . . . .
N3 N 0.70439(10) 0.95033(7) 0.31164(6) 0.0226(2) Uani 1 1 d . . . . .
N4 N 0.33336(10) 0.79733(6) 0.27949(5) 0.0170(2) Uani 1 1 d . . . . .
N5 N 0.39189(10) 0.80189(6) 0.16215(5) 0.0155(2) Uani 1 1 d . . . . .
C2 C 0.81924(13) 0.96118(9) 0.34924(8) 0.0298(3) Uani 1 1 d . . . . .
H2A H 0.838995 1.016364 0.350439 0.036 Uiso 1 1 calc R U . . .
H2B H 0.877594 0.933657 0.330728 0.036 Uiso 1 1 calc R U . . .
C3 C 0.82440(13) 0.93247(9) 0.41270(8) 0.0283(3) Uani 1 1 d . . . . .
C4 C 0.8406(2) 0.98183(12) 0.46127(10) 0.0564(6) Uani 1 1 d . . . . .
H4 H 0.848293 1.035222 0.454800 0.068 Uiso 1 1 calc R U . . .
C5 C 0.8458(3) 0.95456(15) 0.51943(11) 0.0727(9) Uani 1 1 d . . . . .
H5 H 0.857400 0.989301 0.552297 0.087 Uiso 1 1 calc R U . . .
C6 C 0.8344(2) 0.87769(14) 0.52960(9) 0.0516(6) Uani 1 1 d . . . . .
H6 H 0.837675 0.859161 0.569372 0.062 Uiso 1 1 calc R U . . .
C7 C 0.81817(15) 0.82760(11) 0.48185(8) 0.0350(4) Uani 1 1 d . . . . .
H7 H 0.810050 0.774308 0.488586 0.042 Uiso 1 1 calc R U . . .
C8 C 0.81366(13) 0.85484(9) 0.42404(8) 0.0278(3) Uani 1 1 d . . . . .
H8 H 0.803000 0.819727 0.391420 0.033 Uiso 1 1 calc R U . . .
C9 C 0.38831(12) 0.72967(8) 0.28158(6) 0.0202(3) Uani 1 1 d . . . . .
C10 C 0.44539(12) 0.70337(8) 0.23623(6) 0.0208(3) Uani 1 1 d . . . . .
H10 H 0.495135 0.660599 0.245986 0.025 Uiso 1 1 calc R U . . .
C11 C 0.43743(12) 0.73299(7) 0.17812(6) 0.0183(3) Uani 1 1 d . . . . .
C12 C 0.38843(16) 0.67625(9) 0.33411(8) 0.0326(4) Uani 1 1 d . . . . .
H12A H 0.432175 0.629871 0.328406 0.049 Uiso 1 1 calc R U . . .
H12B H 0.424409 0.701873 0.371326 0.049 Uiso 1 1 calc R U . . .
H12C H 0.308783 0.662319 0.336696 0.049 Uiso 1 1 calc R U . . .
C13 C 0.48093(14) 0.68245(8) 0.13285(7) 0.0262(3) Uani 1 1 d . . . . .
H13A H 0.511066 0.634616 0.152289 0.039 Uiso 1 1 calc R U . . .
H13B H 0.417366 0.670909 0.099756 0.039 Uiso 1 1 calc R U . . .
H13C H 0.542607 0.708981 0.117091 0.039 Uiso 1 1 calc R U . . .
C14 C 0.26157(12) 0.81216(8) 0.32418(6) 0.0193(3) Uani 1 1 d . . . . .
C15 C 0.30927(13) 0.84249(9) 0.38075(6) 0.0228(3) Uani 1 1 d . . . . .
C16 C 0.23553(15) 0.85564(10) 0.42192(7) 0.0305(3) Uani 1 1 d . . . . .
H16 H 0.266057 0.877129 0.460046 0.037 Uiso 1 1 calc R U . . .
C17 C 0.11957(15) 0.83807(11) 0.40833(8) 0.0330(4) Uani 1 1 d . . . . .
H17 H 0.071252 0.846599 0.437165 0.040 Uiso 1 1 calc R U . . .
C18 C 0.07392(14) 0.80806(10) 0.35269(8) 0.0297(3) Uani 1 1 d . . . . .
H18 H -0.006008 0.795934 0.343730 0.036 Uiso 1 1 calc R U . . .
C19 C 0.14246(13) 0.79512(8) 0.30932(7) 0.0239(3) Uani 1 1 d . . . . .
C20 C 0.43661(14) 0.86127(10) 0.40012(7) 0.0281(3) Uani 1 1 d . . . . .
H20 H 0.478230 0.843607 0.367704 0.034 Uiso 1 1 calc R U . . .
C21 C 0.45573(19) 0.94758(12) 0.40806(9) 0.0450(5) Uani 1 1 d . . . . .
H21A H 0.538391 0.957937 0.420523 0.067 Uiso 1 1 calc R U . . .
H21B H 0.427285 0.973614 0.369896 0.067 Uiso 1 1 calc R U . . .
H21C H 0.413783 0.966500 0.438864 0.067 Uiso 1 1 calc R U . . .
C22 C 0.48943(17) 0.81992(14) 0.45846(8) 0.0464(5) Uani 1 1 d . . . . .
H22A H 0.571309 0.833449 0.469419 0.070 Uiso 1 1 calc R U . . .
H22B H 0.448765 0.835487 0.490747 0.070 Uiso 1 1 calc R U . . .
H22C H 0.481937 0.764411 0.452463 0.070 Uiso 1 1 calc R U . . .
C23 C 0.08954(14) 0.76325(11) 0.24799(8) 0.0339(4) Uani 1 1 d . . . . .
H23 H 0.126322 0.790555 0.217383 0.041 Uiso 1 1 calc R U . . .
C24 C -0.04108(16) 0.77688(13) 0.23176(10) 0.0458(5) Uani 1 1 d . . . . .
H24A H -0.070365 0.755255 0.191963 0.069 Uiso 1 1 calc R U . . .
H24B H -0.079599 0.752051 0.261679 0.069 Uiso 1 1 calc R U . . .
H24C H -0.056724 0.832052 0.231261 0.069 Uiso 1 1 calc R U . . .
C25 C 0.11377(18) 0.67759(13) 0.24250(11) 0.0509(6) Uani 1 1 d . . . . .
H25A H 0.078199 0.659564 0.202418 0.076 Uiso 1 1 calc R U . . .
H25B H 0.197362 0.669080 0.248568 0.076 Uiso 1 1 calc R U . . .
H25C H 0.081240 0.649293 0.273011 0.076 Uiso 1 1 calc R U . . .
C26 C 0.37613(12) 0.82543(7) 0.09971(6) 0.0184(3) Uani 1 1 d . . . . .
C27 C 0.46887(13) 0.85761(8) 0.07663(6) 0.0217(3) Uani 1 1 d . . . . .
C28 C 0.44686(16) 0.88492(9) 0.01751(7) 0.0287(3) Uani 1 1 d . . . . .
H28 H 0.507456 0.908457 0.001396 0.034 Uiso 1 1 calc R U . . .
C29 C 0.33923(17) 0.87836(9) -0.01776(7) 0.0314(4) Uani 1 1 d . . . . .
H29 H 0.326029 0.897587 -0.057707 0.038 Uiso 1 1 calc R U . . .
C30 C 0.25030(15) 0.84386(9) 0.00483(7) 0.0296(3) Uani 1 1 d . . . . .
H30 H 0.177067 0.837998 -0.020357 0.035 Uiso 1 1 calc R U . . .
C31 C 0.26611(13) 0.81749(8) 0.06394(6) 0.0222(3) Uani 1 1 d . . . . .
C32 C 0.59045(14) 0.86408(9) 0.11264(7) 0.0267(3) Uani 1 1 d . . . . .
H32 H 0.591886 0.837874 0.152096 0.032 Uiso 1 1 calc R U . . .
C33 C 0.62493(18) 0.94798(11) 0.12528(9) 0.0401(4) Uani 1 1 d . . . . .
H33A H 0.703559 0.950339 0.148512 0.060 Uiso 1 1 calc R U . . .
H33B H 0.621980 0.975253 0.087148 0.060 Uiso 1 1 calc R U . . .
H33C H 0.571316 0.971998 0.148248 0.060 Uiso 1 1 calc R U . . .
C34 C 0.67865(16) 0.82379(13) 0.08030(9) 0.0416(4) Uani 1 1 d . . . . .
H34A H 0.756178 0.828828 0.104441 0.062 Uiso 1 1 calc R U . . .
H34B H 0.658756 0.769399 0.075003 0.062 Uiso 1 1 calc R U . . .
H34C H 0.677093 0.847543 0.040889 0.062 Uiso 1 1 calc R U . . .
C35 C 0.16697(13) 0.77989(10) 0.08801(7) 0.0281(3) Uani 1 1 d . . . . .
H35 H 0.169918 0.798241 0.130148 0.034 Uiso 1 1 calc R U . . .
C36 C 0.04798(16) 0.80005(12) 0.05218(9) 0.0401(4) Uani 1 1 d . . . . .
H36A H -0.011787 0.774127 0.069911 0.060 Uiso 1 1 calc R U . . .
H36B H 0.036361 0.855596 0.053237 0.060 Uiso 1 1 calc R U . . .
H36C H 0.043058 0.783336 0.010425 0.060 Uiso 1 1 calc R U . . .
C37 C 0.17901(17) 0.69253(11) 0.08996(9) 0.0401(4) Uani 1 1 d . . . . .
H37A H 0.113984 0.670135 0.105621 0.060 Uiso 1 1 calc R U . . .
H37B H 0.179196 0.673094 0.049311 0.060 Uiso 1 1 calc R U . . .
H37C H 0.251563 0.678444 0.116180 0.060 Uiso 1 1 calc R U . . .
O1 O 0.25695(8) 0.93384(5) 0.19995(4) 0.0198(2) Uani 1 1 d . . . . .
Si1 Si 0.19652(3) 1.01655(2) 0.18194(2) 0.01798(9) Uani 1 1 d . . . . .
C38 C 0.15671(13) 1.06307(8) 0.25090(7) 0.0236(3) Uani 1 1 d . . . . .
H38 H 0.100442 1.104934 0.236642 0.028 Uiso 1 1 calc R U . . .
C39 C 0.26081(16) 1.10023(12) 0.29129(8) 0.0378(4) Uani 1 1 d . . . . .
H39A H 0.299150 1.135425 0.267370 0.057 Uiso 1 1 calc R U . . .
H39B H 0.234434 1.128682 0.323686 0.057 Uiso 1 1 calc R U . . .
H39C H 0.315308 1.060317 0.308614 0.057 Uiso 1 1 calc R U . . .
C40 C 0.09754(19) 1.00832(11) 0.28861(9) 0.0405(4) Uani 1 1 d . . . . .
H40A H 0.030961 0.984388 0.263071 0.061 Uiso 1 1 calc R U . . .
H40B H 0.152297 0.968549 0.305937 0.061 Uiso 1 1 calc R U . . .
H40C H 0.071423 1.036914 0.321009 0.061 Uiso 1 1 calc R U . . .
C41 C 0.30188(14) 1.07983(8) 0.15081(7) 0.0253(3) Uani 1 1 d . . . . .
H41 H 0.375781 1.077496 0.180484 0.030 Uiso 1 1 calc R U . . .
C42 C 0.27057(19) 1.16490(9) 0.14339(10) 0.0427(5) Uani 1 1 d . . . . .
H42A H 0.252829 1.184857 0.181225 0.064 Uiso 1 1 calc R U . . .
H42B H 0.335888 1.193299 0.132737 0.064 Uiso 1 1 calc R U . . .
H42C H 0.202973 1.170975 0.111467 0.064 Uiso 1 1 calc R U . . .
C43 C 0.32962(18) 1.04868(10) 0.09160(8) 0.0380(4) Uani 1 1 d . . . . .
H43A H 0.349657 0.994249 0.096308 0.057 Uiso 1 1 calc R U . . .
H43B H 0.262007 1.054775 0.059681 0.057 Uiso 1 1 calc R U . . .
H43C H 0.394921 1.077099 0.080951 0.057 Uiso 1 1 calc R U . . .
C44 C 0.06491(15) 0.99876(10) 0.12263(8) 0.0320(4) Uani 1 1 d . . . . .
H44 H 0.093708 0.969343 0.090334 0.038 Uiso 1 1 calc R U . A 1
C45 C -0.02391(18) 0.94836(14) 0.14234(12) 0.0444(6) Uani 0.873(4) 1 d . . P B
1
H45A H 0.013544 0.902547 0.161948 0.067 Uiso 0.873(4) 1 calc R U P B 1
H45B H -0.062545 0.976295 0.170725 0.067 Uiso 0.873(4) 1 calc R U P B 1
H45C H -0.081011 0.933156 0.107280 0.067 Uiso 0.873(4) 1 calc R U P B 1
C46 C 0.0095(2) 1.07133(15) 0.09162(13) 0.0590(8) Uani 0.873(4) 1 d . . P B 1
H46A H 0.069405 1.103368 0.079144 0.089 Uiso 0.873(4) 1 calc R U P B 1
H46B H -0.047390 1.056894 0.056248 0.089 Uiso 0.873(4) 1 calc R U P B 1
H46C H -0.028925 1.100033 0.119693 0.089 Uiso 0.873(4) 1 calc R U P B 1
C45A C -0.0542(11) 1.0492(9) 0.1371(7) 0.038(4) Uani 0.127(4) 1 d . . P B 2
H45D H -0.052647 1.050819 0.180570 0.057 Uiso 0.127(4) 1 calc R U P B 2
H45E H -0.052079 1.101527 0.121657 0.057 Uiso 0.127(4) 1 calc R U P B 2
H45F H -0.124999 1.023696 0.117307 0.057 Uiso 0.127(4) 1 calc R U P B 2
C46A C 0.0576(13) 0.9986(8) 0.0604(5) 0.032(3) Uani 0.127(4) 1 d . . P B 2
H46D H 0.123491 0.970541 0.049990 0.047 Uiso 0.127(4) 1 calc R U P B 2
H46E H -0.014393 0.973607 0.041489 0.047 Uiso 0.127(4) 1 calc R U P B 2
H46F H 0.058527 1.051438 0.045839 0.047 Uiso 0.127(4) 1 calc R U P B 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
Al1 O1 1.6991(10) . ?
Al1 N5 1.9033(12) . ?
Al1 N4 1.9046(11) . ?
Al1 C1 1.9863(14) . ?
C1 N1 1.3769(18) . ?
C1 P1 1.7202(14) . ?
P1 N3 1.6891(13) . ?
N1 N2 1.3102(18) . ?
N2 N3 1.3453(18) . ?
N3 C2 1.4749(19) . ?
N4 C9 1.3431(17) . ?
N4 C14 1.4513(17) . ?
N5 C11 1.3396(17) . ?
N5 C26 1.4502(16) . ?
C2 C3 1.511(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.382(3) . ?
C3 C8 1.389(2) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.400(2) . ?
C9 C12 1.5098(19) . ?
C10 C11 1.3996(19) . ?
C10 H10 0.9500 . ?
C11 C13 1.5082(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.406(2) . ?
C14 C19 1.413(2) . ?
C15 C16 1.400(2) . ?
C15 C20 1.520(2) . ?
C16 C17 1.379(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(2) . ?
C18 H18 0.9500 . ?
C19 C23 1.521(2) . ?
C20 C21 1.529(3) . ?
C20 C22 1.535(2) . ?
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 C25 1.531(3) . ?
C23 C24 1.534(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.406(2) . ?
C26 C27 1.408(2) . ?
C27 C28 1.399(2) . ?
C27 C32 1.519(2) . ?
C28 C29 1.376(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(2) . ?
C30 H30 0.9500 . ?
C31 C35 1.521(2) . ?
C32 C33 1.533(2) . ?
C32 C34 1.542(2) . ?
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 1.528(2) . ?
C35 C37 1.531(2) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O1 Si1 1.6285(10) . ?
Si1 C44 1.8850(17) . ?
Si1 C41 1.8876(15) . ?
Si1 C38 1.8895(15) . ?
C38 C40 1.529(2) . ?
C38 C39 1.535(2) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.532(2) . ?
C41 C43 1.533(2) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46A 1.395(12) . ?
C44 C45 1.494(3) . ?
C44 C46 1.535(3) . ?
C44 C45A 1.734(13) . ?
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 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 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
O1 Al1 N5 113.03(5) . . ?
O1 Al1 N4 113.96(5) . . ?
N5 Al1 N4 97.31(5) . . ?
O1 Al1 C1 116.13(6) . . ?
N5 Al1 C1 107.98(5) . . ?
N4 Al1 C1 106.62(5) . . ?
N1 C1 P1 110.47(10) . . ?
N1 C1 Al1 123.81(10) . . ?
P1 C1 Al1 125.28(8) . . ?
N3 P1 C1 88.30(6) . . ?
N2 N1 C1 115.03(12) . . ?
N1 N2 N3 111.00(12) . . ?
N2 N3 C2 116.44(12) . . ?
N2 N3 P1 115.19(10) . . ?
C2 N3 P1 128.12(11) . . ?
C9 N4 C14 117.94(11) . . ?
C9 N4 Al1 117.79(9) . . ?
C14 N4 Al1 123.95(9) . . ?
C11 N5 C26 119.50(11) . . ?
C11 N5 Al1 118.96(9) . . ?
C26 N5 Al1 121.10(8) . . ?
N3 C2 C3 112.49(13) . . ?
N3 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
N3 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C8 117.74(17) . . ?
C4 C3 C2 121.63(16) . . ?
C8 C3 C2 120.62(15) . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 119.98(18) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 121.37(16) . . ?
C7 C8 H8 119.3 . . ?
C3 C8 H8 119.3 . . ?
N4 C9 C10 123.60(12) . . ?
N4 C9 C12 120.24(13) . . ?
C10 C9 C12 116.14(12) . . ?
C11 C10 C9 127.32(12) . . ?
C11 C10 H10 116.3 . . ?
C9 C10 H10 116.3 . . ?
N5 C11 C10 122.78(12) . . ?
N5 C11 C13 120.66(12) . . ?
C10 C11 C13 116.56(12) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 120.92(13) . . ?
C15 C14 N4 120.89(12) . . ?
C19 C14 N4 118.20(13) . . ?
C16 C15 C14 118.20(14) . . ?
C16 C15 C20 117.97(14) . . ?
C14 C15 C20 123.82(13) . . ?
C17 C16 C15 121.43(16) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 119.76(15) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 121.51(15) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C14 118.16(14) . . ?
C18 C19 C23 120.42(14) . . ?
C14 C19 C23 121.42(13) . . ?
C15 C20 C21 111.30(15) . . ?
C15 C20 C22 111.94(13) . . ?
C21 C20 C22 109.50(16) . . ?
C15 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
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 . . ?
C19 C23 C25 112.27(16) . . ?
C19 C23 C24 113.05(15) . . ?
C25 C23 C24 108.97(15) . . ?
C19 C23 H23 107.4 . . ?
C25 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 121.42(13) . . ?
C31 C26 N5 118.49(12) . . ?
C27 C26 N5 120.06(12) . . ?
C28 C27 C26 117.80(14) . . ?
C28 C27 C32 118.89(14) . . ?
C26 C27 C32 123.31(13) . . ?
C29 C28 C27 121.33(15) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 120.09(14) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 121.19(15) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C26 118.09(14) . . ?
C30 C31 C35 120.37(14) . . ?
C26 C31 C35 121.54(13) . . ?
C27 C32 C33 111.33(14) . . ?
C27 C32 C34 111.17(14) . . ?
C33 C32 C34 110.23(14) . . ?
C27 C32 H32 108.0 . . ?
C33 C32 H32 108.0 . . ?
C34 C32 H32 108.0 . . ?
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 . . ?
C31 C35 C36 113.55(14) . . ?
C31 C35 C37 111.53(14) . . ?
C36 C35 C37 108.40(14) . . ?
C31 C35 H35 107.7 . . ?
C36 C35 H35 107.7 . . ?
C37 C35 H35 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 O1 Al1 156.74(7) . . ?
O1 Si1 C44 107.38(6) . . ?
O1 Si1 C41 108.98(6) . . ?
C44 Si1 C41 110.00(8) . . ?
O1 Si1 C38 109.64(6) . . ?
C44 Si1 C38 111.39(8) . . ?
C41 Si1 C38 109.40(7) . . ?
C40 C38 C39 109.06(15) . . ?
C40 C38 Si1 113.35(11) . . ?
C39 C38 Si1 112.56(11) . . ?
C40 C38 H38 107.2 . . ?
C39 C38 H38 107.2 . . ?
Si1 C38 H38 107.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C43 109.42(14) . . ?
C42 C41 Si1 116.54(12) . . ?
C43 C41 Si1 111.99(11) . . ?
C42 C41 H41 106.0 . . ?
C43 C41 H41 106.0 . . ?
Si1 C41 H41 106.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C46 111.05(18) . . ?
C46A C44 C45A 106.6(8) . . ?
C46A C44 Si1 127.8(6) . . ?
C45 C44 Si1 114.49(14) . . ?
C46 C44 Si1 114.66(14) . . ?
C45A C44 Si1 111.8(5) . . ?
C45 C44 H44 105.2 . . ?
C46 C44 H44 105.2 . . ?
Si1 C44 H44 105.2 . . ?
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 . . ?
C44 C45A H45D 109.5 . . ?
C44 C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44 C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44 C46A H46D 109.5 . . ?
C44 C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C44 C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?

_refine_diff_density_max         0.525
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_25447
_database_code_depnum_ccdc_archive 'CCDC 2531462'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
;
 [{N(Dipp)}2(CMe)2CH]Al(CPOSiiPr3)
;
_contact_author_fax              '+1 (812) 855-8300'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C39 H62 Al N2 O P Si'
_chemical_formula_sum            'C39 H62 Al N2 O P Si'
_chemical_formula_weight         660.94

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'
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'
P P 0.1023 0.0942 '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      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                   8.6485(7)
_cell_length_b                   11.5609(8)
_cell_length_c                   19.9875(14)
_cell_angle_alpha                89.688(2)
_cell_angle_beta                 88.070(2)
_cell_angle_gamma                87.097(2)
_cell_volume                     1994.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6518
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      24.85

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.675166
_exptl_absorpt_correction_T_max  0.745160
_exptl_absorpt_process_details   
;
TWINABS.  G. M. Sheldrick, University of Göttingen, Germany, (2018)
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source_type              'Incoatec I\mS Diamond'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            CMOS
_diffrn_reflns_number            7365
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7365
_reflns_number_gt                6271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker Instrument Service v8.5.1.2 (2024)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS, 2019)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
C. B. Hübschle, G. M. Sheldrick, B. Dittrich:
ShelXle: a Qt graphical user interface for SHELXL.
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX6 v2024.9-0 (Bruker AXS, 2024)'
_refine_special_details          
;
 Refined as a 2-component twin.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+0.8183P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7365
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_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
Al1 Al 0.38013(12) 0.22138(7) 0.74952(4) 0.02306(19) Uani 1 1 d . . . . .
N1 N 0.4752(3) 0.1445(2) 0.67549(12) 0.0233(5) Uani 1 1 d . . . . .
N2 N 0.4946(3) 0.1430(2) 0.81577(12) 0.0233(5) Uani 1 1 d . . . . .
P1 P 0.13169(11) 0.29883(6) 0.75810(5) 0.0309(2) Uani 1 1 d . . . . .
C1 C 0.2975(4) 0.3754(2) 0.75173(16) 0.0294(7) Uani 1 1 d . . . . .
O1 O 0.3156(3) 0.49178(15) 0.75098(12) 0.0337(5) Uani 1 1 d . . . . .
Si1 Si 0.17990(12) 0.59789(7) 0.76300(5) 0.0362(2) Uani 1 1 d . . . . .
C2 C 0.5790(3) 0.0552(3) 0.67918(15) 0.0253(6) Uani 1 1 d . . . . .
C3 C 0.6337(4) 0.0135(2) 0.73966(15) 0.0272(7) Uani 1 1 d . . . . .
H3 H 0.704762 -0.051789 0.736935 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5979(3) 0.0552(3) 0.80369(15) 0.0243(6) Uani 1 1 d . . . . .
C5 C 0.6398(4) -0.0030(3) 0.61543(16) 0.0360(8) Uani 1 1 d . . . . .
H5A H 0.714346 -0.066422 0.626352 0.054 Uiso 1 1 calc R U . . .
H5B H 0.553562 -0.033902 0.591790 0.054 Uiso 1 1 calc R U . . .
H5C H 0.691110 0.053594 0.586798 0.054 Uiso 1 1 calc R U . . .
C6 C 0.6792(4) -0.0009(3) 0.86150(16) 0.0322(7) Uani 1 1 d . . . . .
H6A H 0.750980 -0.063421 0.844962 0.048 Uiso 1 1 calc R U . . .
H6B H 0.737165 0.056906 0.884449 0.048 Uiso 1 1 calc R U . . .
H6C H 0.602715 -0.032728 0.892846 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4291(4) 0.1877(3) 0.61000(14) 0.0269(7) Uani 1 1 d . . . . .
C8 C 0.2971(4) 0.1461(3) 0.58142(16) 0.0347(8) Uani 1 1 d . . . . .
C9 C 0.2469(5) 0.1984(3) 0.52215(18) 0.0471(10) Uani 1 1 d . . . . .
H9 H 0.156422 0.173104 0.502127 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3271(6) 0.2860(4) 0.4925(2) 0.0540(11) Uani 1 1 d . . . . .
H10 H 0.291033 0.321161 0.452499 0.065 Uiso 1 1 calc R U . . .
C11 C 0.4581(6) 0.3228(3) 0.52018(19) 0.0493(10) Uani 1 1 d . . . . .
H11 H 0.513071 0.382039 0.498271 0.059 Uiso 1 1 calc R U . . .
C12 C 0.5138(4) 0.2755(3) 0.58023(17) 0.0360(8) Uani 1 1 d . . . . .
C13 C 0.2102(4) 0.0451(3) 0.61096(18) 0.0406(9) Uani 1 1 d . . . . .
H13 H 0.263681 0.018356 0.652256 0.049 Uiso 1 1 calc R U . . .
C14 C 0.0430(5) 0.0801(4) 0.6309(2) 0.0628(13) Uani 1 1 d . . . . .
H14A H 0.040892 0.145240 0.662172 0.094 Uiso 1 1 calc R U . . .
H14B H -0.013433 0.103346 0.590887 0.094 Uiso 1 1 calc R U . . .
H14C H -0.006048 0.014403 0.652464 0.094 Uiso 1 1 calc R U . . .
C15 C 0.2150(5) -0.0556(4) 0.5625(2) 0.0530(11) Uani 1 1 d . . . . .
H15A H 0.322998 -0.077619 0.549926 0.079 Uiso 1 1 calc R U . . .
H15B H 0.166333 -0.121655 0.583934 0.079 Uiso 1 1 calc R U . . .
H15C H 0.158948 -0.032712 0.522356 0.079 Uiso 1 1 calc R U . . .
C16 C 0.6597(5) 0.3193(3) 0.60868(19) 0.0432(9) Uani 1 1 d . . . . .
H16 H 0.693555 0.264712 0.644938 0.052 Uiso 1 1 calc R U . . .
C17 C 0.6286(5) 0.4389(4) 0.6398(2) 0.0546(11) Uani 1 1 d . . . . .
H17A H 0.724460 0.465577 0.657882 0.082 Uiso 1 1 calc R U . . .
H17B H 0.591501 0.493558 0.605541 0.082 Uiso 1 1 calc R U . . .
H17C H 0.549739 0.434410 0.675990 0.082 Uiso 1 1 calc R U . . .
C18 C 0.7935(6) 0.3252(4) 0.5568(2) 0.0624(12) Uani 1 1 d . . . . .
H18A H 0.884422 0.354040 0.578016 0.094 Uiso 1 1 calc R U . . .
H18B H 0.819063 0.247624 0.538713 0.094 Uiso 1 1 calc R U . . .
H18C H 0.762748 0.377562 0.520308 0.094 Uiso 1 1 calc R U . . .
C19 C 0.4617(3) 0.1837(3) 0.88395(14) 0.0237(6) Uani 1 1 d . . . . .
C20 C 0.3408(4) 0.1368(3) 0.92205(15) 0.0265(7) Uani 1 1 d . . . . .
C21 C 0.2976(4) 0.1887(3) 0.98306(16) 0.0329(7) Uani 1 1 d . . . . .
H21 H 0.213406 0.160295 1.008974 0.039 Uiso 1 1 calc R U . . .
C22 C 0.3758(4) 0.2810(3) 1.00632(17) 0.0360(8) Uani 1 1 d . . . . .
H22 H 0.344793 0.315814 1.047909 0.043 Uiso 1 1 calc R U . . .
C23 C 0.4979(4) 0.3225(3) 0.96967(16) 0.0350(8) Uani 1 1 d . . . . .
H23 H 0.551368 0.385208 0.986745 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5455(4) 0.2752(3) 0.90810(15) 0.0274(7) Uani 1 1 d . . . . .
C25 C 0.2610(4) 0.0296(3) 0.90060(17) 0.0314(7) Uani 1 1 d . . . . .
H25 H 0.311686 0.001366 0.857621 0.038 Uiso 1 1 calc R U . . .
C26 C 0.0896(4) 0.0534(4) 0.8891(2) 0.0492(10) Uani 1 1 d . . . . .
H26A H 0.043783 -0.018208 0.875415 0.074 Uiso 1 1 calc R U . . .
H26B H 0.037776 0.081834 0.930603 0.074 Uiso 1 1 calc R U . . .
H26C H 0.076709 0.111992 0.853827 0.074 Uiso 1 1 calc R U . . .
C27 C 0.2816(5) -0.0667(3) 0.95335(18) 0.0418(9) Uani 1 1 d . . . . .
H27A H 0.392215 -0.082003 0.960765 0.063 Uiso 1 1 calc R U . . .
H27B H 0.228879 -0.041990 0.995437 0.063 Uiso 1 1 calc R U . . .
H27C H 0.236932 -0.137329 0.937507 0.063 Uiso 1 1 calc R U . . .
C28 C 0.6854(4) 0.3207(3) 0.87063(16) 0.0324(8) Uani 1 1 d . . . . .
H28 H 0.712124 0.267491 0.832214 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6513(5) 0.4420(4) 0.8421(2) 0.0554(11) Uani 1 1 d . . . . .
H29A H 0.744024 0.468387 0.818282 0.083 Uiso 1 1 calc R U . . .
H29B H 0.566298 0.439737 0.810944 0.083 Uiso 1 1 calc R U . . .
H29C H 0.621575 0.495510 0.878671 0.083 Uiso 1 1 calc R U . . .
C30 C 0.8258(4) 0.3213(3) 0.91468(19) 0.0413(8) Uani 1 1 d . . . . .
H30A H 0.913755 0.351109 0.888932 0.062 Uiso 1 1 calc R U . . .
H30B H 0.801527 0.371019 0.953584 0.062 Uiso 1 1 calc R U . . .
H30C H 0.852356 0.242274 0.929846 0.062 Uiso 1 1 calc R U . . .
C31 C 0.3004(5) 0.7300(3) 0.7579(3) 0.0578(11) Uani 1 1 d . . . . .
H31 H 0.228822 0.800153 0.763847 0.069 Uiso 1 1 calc R U . . .
C32 C 0.3868(8) 0.7411(5) 0.6916(3) 0.095(2) Uani 1 1 d . . . . .
H32A H 0.313361 0.741038 0.655298 0.142 Uiso 1 1 calc R U . . .
H32B H 0.440414 0.813829 0.690442 0.142 Uiso 1 1 calc R U . . .
H32C H 0.462694 0.675796 0.685920 0.142 Uiso 1 1 calc R U . . .
C33 C 0.4191(6) 0.7306(4) 0.8130(3) 0.0710(14) Uani 1 1 d . . . . .
H33A H 0.365978 0.723407 0.856836 0.106 Uiso 1 1 calc R U . . .
H33B H 0.494851 0.665280 0.806525 0.106 Uiso 1 1 calc R U . . .
H33C H 0.472571 0.803313 0.811046 0.106 Uiso 1 1 calc R U . . .
C34 C 0.0324(5) 0.5953(3) 0.6961(2) 0.0531(11) Uani 1 1 d . . . . .
H34 H -0.040869 0.534716 0.709986 0.064 Uiso 1 1 calc R U . . .
C35 C 0.0967(7) 0.5609(5) 0.6284(2) 0.0822(17) Uani 1 1 d . . . . .
H35A H 0.159455 0.488293 0.631875 0.123 Uiso 1 1 calc R U . . .
H35B H 0.011424 0.550212 0.598318 0.123 Uiso 1 1 calc R U . . .
H35C H 0.161491 0.621817 0.610481 0.123 Uiso 1 1 calc R U . . .
C36 C -0.0667(7) 0.7103(5) 0.6903(3) 0.099(2) Uani 1 1 d . . . . .
H36A H -0.109054 0.733003 0.734670 0.149 Uiso 1 1 calc R U . . .
H36B H -0.001837 0.771027 0.672373 0.149 Uiso 1 1 calc R U . . .
H36C H -0.151903 0.699422 0.660209 0.149 Uiso 1 1 calc R U . . .
C37 C 0.0820(4) 0.5762(3) 0.8476(2) 0.0473(10) Uani 1 1 d . . . . .
H37 H 0.003367 0.517347 0.840585 0.057 Uiso 1 1 calc R U . . .
C38 C -0.0103(6) 0.6845(4) 0.8754(3) 0.0829(17) Uani 1 1 d . . . . .
H38A H -0.077628 0.717198 0.840891 0.124 Uiso 1 1 calc R U . . .
H38B H -0.073726 0.662634 0.914608 0.124 Uiso 1 1 calc R U . . .
H38C H 0.061859 0.742401 0.888486 0.124 Uiso 1 1 calc R U . . .
C39 C 0.1856(6) 0.5258(4) 0.9007(2) 0.0650(13) Uani 1 1 d . . . . .
H39A H 0.244065 0.457188 0.882940 0.098 Uiso 1 1 calc R U . . .
H39B H 0.257920 0.583600 0.913717 0.098 Uiso 1 1 calc R U . . .
H39C H 0.122336 0.503833 0.939840 0.098 Uiso 1 1 calc R U . . .


_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
Al1 N1 1.874(2) . ?
Al1 N2 1.881(3) . ?
Al1 C1 1.885(3) . ?
Al1 P1 2.2869(11) . ?
N1 C2 1.337(4) . ?
N1 C7 1.459(4) . ?
N2 C4 1.335(4) . ?
N2 C19 1.458(4) . ?
P1 C1 1.724(3) . ?
C1 O1 1.362(3) . ?
O1 Si1 1.667(2) . ?
Si1 C34 1.880(4) . ?
Si1 C37 1.887(4) . ?
Si1 C31 1.893(4) . ?
C2 C3 1.388(4) . ?
C2 C5 1.510(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C6 1.500(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.400(5) . ?
C7 C8 1.401(5) . ?
C8 C9 1.399(5) . ?
C8 C13 1.525(5) . ?
C9 C10 1.377(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.365(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(5) . ?
C11 H11 0.9500 . ?
C12 C16 1.513(5) . ?
C13 C15 1.517(5) . ?
C13 C14 1.522(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.527(6) . ?
C16 C18 1.532(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.402(4) . ?
C19 C24 1.409(4) . ?
C20 C21 1.393(4) . ?
C20 C25 1.520(4) . ?
C21 C22 1.384(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(4) . ?
C23 H23 0.9500 . ?
C24 C28 1.516(5) . ?
C25 C26 1.518(5) . ?
C25 C27 1.536(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.524(5) . ?
C28 C29 1.530(5) . ?
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 1.507(8) . ?
C31 C33 1.532(7) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.494(7) . ?
C34 C36 1.551(6) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.507(6) . ?
C37 C38 1.546(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
N1 Al1 N2 97.08(11) . . ?
N1 Al1 C1 126.59(13) . . ?
N2 Al1 C1 127.50(13) . . ?
N1 Al1 P1 126.98(9) . . ?
N2 Al1 P1 128.06(9) . . ?
C1 Al1 P1 47.61(10) . . ?
C2 N1 C7 119.4(2) . . ?
C2 N1 Al1 124.7(2) . . ?
C7 N1 Al1 115.80(19) . . ?
C4 N2 C19 120.6(3) . . ?
C4 N2 Al1 124.4(2) . . ?
C19 N2 Al1 115.06(19) . . ?
C1 P1 Al1 53.87(10) . . ?
O1 C1 P1 130.3(2) . . ?
O1 C1 Al1 151.2(2) . . ?
P1 C1 Al1 78.51(11) . . ?
C1 O1 Si1 128.0(2) . . ?
O1 Si1 C34 110.44(16) . . ?
O1 Si1 C37 108.39(15) . . ?
C34 Si1 C37 109.6(2) . . ?
O1 Si1 C31 101.23(15) . . ?
C34 Si1 C31 113.0(2) . . ?
C37 Si1 C31 113.8(2) . . ?
N1 C2 C3 122.4(3) . . ?
N1 C2 C5 119.2(3) . . ?
C3 C2 C5 118.4(3) . . ?
C2 C3 C4 128.3(3) . . ?
C2 C3 H3 115.8 . . ?
C4 C3 H3 115.8 . . ?
N2 C4 C3 122.7(3) . . ?
N2 C4 C6 118.8(3) . . ?
C3 C4 C6 118.4(3) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 122.5(3) . . ?
C12 C7 N1 118.0(3) . . ?
C8 C7 N1 119.4(3) . . ?
C9 C8 C7 117.7(3) . . ?
C9 C8 C13 119.3(3) . . ?
C7 C8 C13 122.9(3) . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 121.8(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C11 116.7(3) . . ?
C7 C12 C16 123.7(3) . . ?
C11 C12 C16 119.7(3) . . ?
C15 C13 C14 110.0(3) . . ?
C15 C13 C8 110.9(3) . . ?
C14 C13 C8 112.3(3) . . ?
C15 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C8 C13 H13 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 110.9(3) . . ?
C12 C16 C18 113.2(3) . . ?
C17 C16 C18 108.9(3) . . ?
C12 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C18 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 121.6(3) . . ?
C20 C19 N2 119.5(3) . . ?
C24 C19 N2 118.8(3) . . ?
C21 C20 C19 118.1(3) . . ?
C21 C20 C25 119.3(3) . . ?
C19 C20 C25 122.5(3) . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.7(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C19 117.5(3) . . ?
C23 C24 C28 119.8(3) . . ?
C19 C24 C28 122.7(3) . . ?
C26 C25 C20 112.7(3) . . ?
C26 C25 C27 109.5(3) . . ?
C20 C25 C27 110.0(3) . . ?
C26 C25 H25 108.2 . . ?
C20 C25 H25 108.2 . . ?
C27 C25 H25 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C30 111.7(3) . . ?
C24 C28 C29 111.8(3) . . ?
C30 C28 C29 109.8(3) . . ?
C24 C28 H28 107.8 . . ?
C30 C28 H28 107.8 . . ?
C29 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 C33 107.7(4) . . ?
C32 C31 Si1 113.0(3) . . ?
C33 C31 Si1 112.1(3) . . ?
C32 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
Si1 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 109.3(4) . . ?
C35 C34 Si1 114.7(3) . . ?
C36 C34 Si1 113.4(3) . . ?
C35 C34 H34 106.3 . . ?
C36 C34 H34 106.3 . . ?
Si1 C34 H34 106.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 109.6(4) . . ?
C39 C37 Si1 115.1(3) . . ?
C38 C37 Si1 114.5(3) . . ?
C39 C37 H37 105.6 . . ?
C38 C37 H37 105.6 . . ?
Si1 C37 H37 105.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Al1 N1 C2 5.8(2) . . . . ?
C1 Al1 N1 C2 154.7(2) . . . . ?
P1 Al1 N1 C2 -144.8(2) . . . . ?
N2 Al1 N1 C7 -174.5(2) . . . . ?
C1 Al1 N1 C7 -25.6(3) . . . . ?
P1 Al1 N1 C7 35.0(2) . . . . ?
N1 Al1 N2 C4 -4.6(2) . . . . ?
C1 Al1 N2 C4 -153.1(2) . . . . ?
P1 Al1 N2 C4 145.5(2) . . . . ?
N1 Al1 N2 C19 176.2(2) . . . . ?
C1 Al1 N2 C19 27.8(3) . . . . ?
P1 Al1 N2 C19 -33.7(2) . . . . ?
Al1 P1 C1 O1 -179.5(4) . . . . ?
N1 Al1 C1 O1 -71.2(5) . . . . ?
N2 Al1 C1 O1 68.6(5) . . . . ?
P1 Al1 C1 O1 179.2(6) . . . . ?
N1 Al1 C1 P1 109.67(15) . . . . ?
N2 Al1 C1 P1 -110.59(15) . . . . ?
P1 C1 O1 Si1 6.0(5) . . . . ?
Al1 C1 O1 Si1 -172.9(3) . . . . ?
C1 O1 Si1 C34 -62.5(3) . . . . ?
C1 O1 Si1 C37 57.6(3) . . . . ?
C1 O1 Si1 C31 177.5(3) . . . . ?
C7 N1 C2 C3 176.7(3) . . . . ?
Al1 N1 C2 C3 -3.5(4) . . . . ?
C7 N1 C2 C5 -3.2(4) . . . . ?
Al1 N1 C2 C5 176.6(2) . . . . ?
N1 C2 C3 C4 -1.9(5) . . . . ?
C5 C2 C3 C4 178.0(3) . . . . ?
C19 N2 C4 C3 -179.7(3) . . . . ?
Al1 N2 C4 C3 1.1(4) . . . . ?
C19 N2 C4 C6 0.1(4) . . . . ?
Al1 N2 C4 C6 -179.0(2) . . . . ?
C2 C3 C4 N2 3.2(5) . . . . ?
C2 C3 C4 C6 -176.6(3) . . . . ?
C2 N1 C7 C12 -90.3(3) . . . . ?
Al1 N1 C7 C12 89.9(3) . . . . ?
C2 N1 C7 C8 93.9(3) . . . . ?
Al1 N1 C7 C8 -85.9(3) . . . . ?
C12 C7 C8 C9 -2.4(5) . . . . ?
N1 C7 C8 C9 173.2(3) . . . . ?
C12 C7 C8 C13 175.8(3) . . . . ?
N1 C7 C8 C13 -8.6(5) . . . . ?
C7 C8 C9 C10 1.4(6) . . . . ?
C13 C8 C9 C10 -176.9(4) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C9 C10 C11 C12 -1.6(7) . . . . ?
C8 C7 C12 C11 1.4(5) . . . . ?
N1 C7 C12 C11 -174.3(3) . . . . ?
C8 C7 C12 C16 -177.9(3) . . . . ?
N1 C7 C12 C16 6.5(5) . . . . ?
C10 C11 C12 C7 0.6(6) . . . . ?
C10 C11 C12 C16 179.9(4) . . . . ?
C9 C8 C13 C15 61.0(5) . . . . ?
C7 C8 C13 C15 -117.2(4) . . . . ?
C9 C8 C13 C14 -62.5(4) . . . . ?
C7 C8 C13 C14 119.3(4) . . . . ?
C7 C12 C16 C17 -106.4(4) . . . . ?
C11 C12 C16 C17 74.3(4) . . . . ?
C7 C12 C16 C18 130.8(4) . . . . ?
C11 C12 C16 C18 -48.4(5) . . . . ?
C4 N2 C19 C20 -91.7(4) . . . . ?
Al1 N2 C19 C20 87.5(3) . . . . ?
C4 N2 C19 C24 92.7(3) . . . . ?
Al1 N2 C19 C24 -88.1(3) . . . . ?
C24 C19 C20 C21 4.5(4) . . . . ?
N2 C19 C20 C21 -170.9(3) . . . . ?
C24 C19 C20 C25 -172.9(3) . . . . ?
N2 C19 C20 C25 11.7(4) . . . . ?
C19 C20 C21 C22 -2.4(5) . . . . ?
C25 C20 C21 C22 175.1(3) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C22 C23 C24 C19 1.0(5) . . . . ?
C22 C23 C24 C28 -177.5(3) . . . . ?
C20 C19 C24 C23 -3.9(5) . . . . ?
N2 C19 C24 C23 171.6(3) . . . . ?
C20 C19 C24 C28 174.6(3) . . . . ?
N2 C19 C24 C28 -9.9(5) . . . . ?
C21 C20 C25 C26 64.5(4) . . . . ?
C19 C20 C25 C26 -118.1(3) . . . . ?
C21 C20 C25 C27 -58.0(4) . . . . ?
C19 C20 C25 C27 119.3(3) . . . . ?
C23 C24 C28 C30 52.0(4) . . . . ?
C19 C24 C28 C30 -126.4(3) . . . . ?
C23 C24 C28 C29 -71.5(4) . . . . ?
C19 C24 C28 C29 110.1(4) . . . . ?
O1 Si1 C31 C32 59.8(4) . . . . ?
C34 Si1 C31 C32 -58.3(4) . . . . ?
C37 Si1 C31 C32 175.9(4) . . . . ?
O1 Si1 C31 C33 -62.1(4) . . . . ?
C34 Si1 C31 C33 179.7(3) . . . . ?
C37 Si1 C31 C33 53.9(4) . . . . ?
O1 Si1 C34 C35 -35.7(4) . . . . ?
C37 Si1 C34 C35 -155.0(3) . . . . ?
C31 Si1 C34 C35 76.9(4) . . . . ?
O1 Si1 C34 C36 -162.2(4) . . . . ?
C37 Si1 C34 C36 78.4(4) . . . . ?
C31 Si1 C34 C36 -49.6(5) . . . . ?
O1 Si1 C37 C39 34.1(3) . . . . ?
C34 Si1 C37 C39 154.7(3) . . . . ?
C31 Si1 C37 C39 -77.6(3) . . . . ?
O1 Si1 C37 C38 162.5(3) . . . . ?
C34 Si1 C37 C38 -76.9(4) . . . . ?
C31 Si1 C37 C38 50.7(4) . . . . ?

_refine_diff_density_max         0.299
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_25222
_database_code_depnum_ccdc_archive 'CCDC 2531465'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
;
 [{N(Dipp)}2(CMe)2CH]Al[OSi(iPr)3][CPN3TMS]*solvent
;
_contact_author_fax              '+1 (812) 855-8300'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C42 H71 Al N5 O P Si2, C6 H14'
_chemical_formula_sum            'C48 H85 Al N5 O P Si2'
_chemical_formula_weight         862.33

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           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                   14.9852(8)
_cell_length_b                   16.4874(8)
_cell_length_c                   22.1867(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.040(2)
_cell_angle_gamma                90
_cell_volume                     5268.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.26

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.564
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.202
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6395
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G.M. Sheldrick, D. Stalke:
Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination.
J. Appl. Cryst. (2015), 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source_type              'Incoatec I\mS Diamond'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            CMOS
_diffrn_reflns_number            193875
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.878
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13066
_reflns_number_gt                10677
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
C. B. Hübschle, G. M. Sheldrick, B. Dittrich:
ShelXle: a Qt graphical user interface for SHELXL.
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX6 v2024.9-0 (Bruker AXS, 2024)'
_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)+(0.0906P)²+1.6588P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13066
_refine_ls_number_parameters     533
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1580
_refine_ls_wR_factor_gt          0.1445
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 485.3 101.8 '2 hexane'
2 0.000 0.500 0.500 485.3 101.8 '2 hexane'

_smtbx_masks_special_details     
;
Solvent (n-hexane, 50 e-, ca. 163 cubeAngstrom) partially lost
and disordered in large solvent accessible voids.
;

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
Al1 Al 0.35279(3) 0.60841(3) 0.24485(2) 0.01783(10) Uani 1 1 d . . . . .
C1 C 0.4747(3) 0.6377(3) 0.2316(2) 0.0209(7) Uani 0.810(3) 1 d D . P A 1
P1 P 0.5666(2) 0.5733(2) 0.23621(14) 0.0292(4) Uani 0.810(3) 1 d D . P A 1
N1 N 0.4958(2) 0.7140(3) 0.2149(2) 0.0270(6) Uani 0.810(3) 1 d D . P A 1
N2 N 0.5776(2) 0.7219(2) 0.20619(18) 0.0318(7) Uani 0.810(3) 1 d D . P A 1
N3 N 0.6263(2) 0.6508(2) 0.21645(17) 0.0266(7) Uani 0.810(3) 1 d D . P A 1
Si1 Si 0.74088(5) 0.65022(5) 0.20647(4) 0.0326(2) Uani 0.810(3) 1 d D . P A 1
C31 C 0.7401(3) 0.5737(2) 0.1460(2) 0.0556(9) Uani 0.810(3) 1 d D . P A 1
H31A H 0.801668 0.571020 0.138759 0.083 Uiso 0.810(3) 1 calc R U P A 1
H31B H 0.724343 0.520582 0.160085 0.083 Uiso 0.810(3) 1 calc R U P A 1
H31C H 0.693897 0.588613 0.106902 0.083 Uiso 0.810(3) 1 calc R U P A 1
C32 C 0.8198(2) 0.6173(3) 0.28253(17) 0.0839(13) Uani 0.810(3) 1 d D . P A 1
H32A H 0.883783 0.615974 0.279460 0.126 Uiso 0.810(3) 1 calc R U P A 1
H32B H 0.815467 0.655426 0.315463 0.126 Uiso 0.810(3) 1 calc R U P A 1
H32C H 0.801862 0.562955 0.292855 0.126 Uiso 0.810(3) 1 calc R U P A 1
C33 C 0.7651(3) 0.7534(2) 0.1835(3) 0.0758(14) Uani 0.810(3) 1 d D . P A 1
H33A H 0.827511 0.755185 0.177657 0.114 Uiso 0.810(3) 1 calc R U P A 1
H33B H 0.719300 0.768160 0.144201 0.114 Uiso 0.810(3) 1 calc R U P A 1
H33C H 0.761312 0.791712 0.216483 0.114 Uiso 0.810(3) 1 calc R U P A 1
C1A C 0.4671(14) 0.6390(15) 0.2232(13) 0.0209(7) Uani 0.190(3) 1 d D . P A 2
P1A P 0.5617(11) 0.5793(8) 0.2221(6) 0.0280(17) Uani 0.190(3) 1 d D . P A 2
N1A N 0.4813(13) 0.7177(14) 0.2065(12) 0.0270(6) Uani 0.190(3) 1 d D . P A 2
N2A N 0.5602(11) 0.7293(11) 0.1947(10) 0.0318(7) Uani 0.190(3) 1 d D . P A 2
N3A N 0.6115(8) 0.6613(10) 0.1990(7) 0.023(3) Uani 0.190(3) 1 d D . P A 2
Si1A Si 0.7120(2) 0.67211(18) 0.1701(2) 0.0373(11) Uani 0.190(3) 1 d D . P A 2
C31A C 0.7699(10) 0.5736(8) 0.1803(9) 0.061(4) Uani 0.190(3) 1 d D . P A 2
H31D H 0.825358 0.576484 0.165195 0.091 Uiso 0.190(3) 1 calc R U P A 2
H31E H 0.787950 0.558958 0.224873 0.091 Uiso 0.190(3) 1 calc R U P A 2
H31F H 0.727401 0.532467 0.156385 0.091 Uiso 0.190(3) 1 calc R U P A 2
C32A C 0.7864(9) 0.7476(9) 0.2230(7) 0.052(3) Uani 0.190(3) 1 d D . P A 2
H32D H 0.843001 0.756660 0.209930 0.078 Uiso 0.190(3) 1 calc R U P A 2
H32E H 0.752473 0.798878 0.220701 0.078 Uiso 0.190(3) 1 calc R U P A 2
H32F H 0.803026 0.727290 0.266133 0.078 Uiso 0.190(3) 1 calc R U P A 2
C33A C 0.6755(9) 0.7133(8) 0.0910(6) 0.062(4) Uani 0.190(3) 1 d D . P A 2
H33D H 0.729722 0.719485 0.074810 0.094 Uiso 0.190(3) 1 calc R U P A 2
H33E H 0.630835 0.676362 0.063807 0.094 Uiso 0.190(3) 1 calc R U P A 2
H33F H 0.646298 0.766380 0.091735 0.094 Uiso 0.190(3) 1 calc R U P A 2
N4 N 0.37995(8) 0.54947(7) 0.32146(5) 0.0204(2) Uani 1 1 d . . . . .
N5 N 0.30460(8) 0.52033(7) 0.18958(5) 0.0202(2) Uani 1 1 d . . . . .
O1 O 0.27529(7) 0.68507(6) 0.24131(5) 0.0235(2) Uani 1 1 d . . . . .
Si3 Si 0.24250(3) 0.77868(3) 0.22425(2) 0.02416(11) Uani 1 1 d . . . . .
C2 C 0.40740(10) 0.47220(9) 0.32129(7) 0.0227(3) Uani 1 1 d . . . . .
C3 C 0.39507(11) 0.42713(9) 0.26606(7) 0.0253(3) Uani 1 1 d . . . . .
H3 H 0.427713 0.377145 0.270056 0.030 Uiso 1 1 calc R U . . .
C4 C 0.34057(10) 0.44670(9) 0.20572(7) 0.0229(3) Uani 1 1 d . . . . .
C5 C 0.45186(13) 0.42810(10) 0.38140(8) 0.0316(3) Uani 1 1 d . . . . .
H5A H 0.467093 0.372603 0.371905 0.047 Uiso 1 1 calc R U . . .
H5B H 0.508765 0.456420 0.404004 0.047 Uiso 1 1 calc R U . . .
H5C H 0.408691 0.426546 0.407468 0.047 Uiso 1 1 calc R U . . .
C6 C 0.32295(13) 0.37785(10) 0.15901(8) 0.0324(4) Uani 1 1 d . . . . .
H6A H 0.354739 0.328948 0.179243 0.049 Uiso 1 1 calc R U . . .
H6B H 0.256072 0.367428 0.144003 0.049 Uiso 1 1 calc R U . . .
H6C H 0.346614 0.392503 0.123465 0.049 Uiso 1 1 calc R U . . .
C7 C 0.38481(11) 0.58888(9) 0.38060(7) 0.0233(3) Uani 1 1 d . . . . .
C8 C 0.46908(12) 0.62148(9) 0.41759(7) 0.0266(3) Uani 1 1 d . . . . .
C9 C 0.46767(14) 0.66372(10) 0.47186(8) 0.0350(4) Uani 1 1 d . . . . .
H9 H 0.523362 0.687604 0.496794 0.042 Uiso 1 1 calc R U . . .
C10 C 0.38728(15) 0.67156(11) 0.49006(8) 0.0392(4) Uani 1 1 d . . . . .
H10 H 0.388023 0.700545 0.527200 0.047 Uiso 1 1 calc R U . . .
C11 C 0.30560(14) 0.63730(11) 0.45433(8) 0.0362(4) Uani 1 1 d . . . . .
H11 H 0.250877 0.642078 0.467755 0.043 Uiso 1 1 calc R U . . .
C12 C 0.30200(12) 0.59576(10) 0.39883(7) 0.0287(3) Uani 1 1 d . . . . .
C13 C 0.56130(11) 0.61050(10) 0.40285(8) 0.0290(3) Uani 1 1 d . . . . .
H13 H 0.551209 0.573355 0.365947 0.035 Uiso 1 1 calc R U . . .
C14 C 0.59960(13) 0.69081(11) 0.38578(9) 0.0385(4) Uani 1 1 d . . . . .
H14A H 0.659037 0.681044 0.376625 0.058 Uiso 1 1 calc R U . . .
H14B H 0.555390 0.714106 0.348758 0.058 Uiso 1 1 calc R U . . .
H14C H 0.608883 0.728661 0.421031 0.058 Uiso 1 1 calc R U . . .
C15 C 0.63323(14) 0.57106(12) 0.45820(9) 0.0395(4) Uani 1 1 d . . . . .
H15A H 0.692120 0.564600 0.447587 0.059 Uiso 1 1 calc R U . . .
H15B H 0.642797 0.605650 0.495366 0.059 Uiso 1 1 calc R U . . .
H15C H 0.610648 0.517770 0.466950 0.059 Uiso 1 1 calc R U . . .
C16 C 0.21181(12) 0.55765(12) 0.36044(8) 0.0355(4) Uani 1 1 d . . . . .
H16 H 0.206154 0.568625 0.315209 0.043 Uiso 1 1 calc R U . . .
C17 C 0.12566(15) 0.59270(17) 0.37513(11) 0.0543(6) Uani 1 1 d . . . . .
H17A H 0.070022 0.565803 0.349021 0.082 Uiso 1 1 calc R U . . .
H17B H 0.129848 0.583712 0.419495 0.082 Uiso 1 1 calc R U . . .
H17C H 0.121900 0.651027 0.366303 0.082 Uiso 1 1 calc R U . . .
C18 C 0.21185(15) 0.46580(14) 0.36913(11) 0.0490(5) Uani 1 1 d . . . . .
H18A H 0.152835 0.443359 0.343775 0.073 Uiso 1 1 calc R U . . .
H18B H 0.263146 0.441920 0.355740 0.073 Uiso 1 1 calc R U . . .
H18C H 0.219581 0.453169 0.413437 0.073 Uiso 1 1 calc R U . . .
C19 C 0.24297(11) 0.53335(9) 0.12723(7) 0.0243(3) Uani 1 1 d . . . . .
C20 C 0.27877(12) 0.54364(10) 0.07548(7) 0.0287(3) Uani 1 1 d . . . . .
C21 C 0.21654(14) 0.56051(12) 0.01717(8) 0.0391(4) Uani 1 1 d . . . . .
H21 H 0.239460 0.568045 -0.018312 0.047 Uiso 1 1 calc R U . . .
C22 C 0.12272(15) 0.56639(13) 0.01028(9) 0.0447(5) Uani 1 1 d . . . . .
H22 H 0.081635 0.578568 -0.029643 0.054 Uiso 1 1 calc R U . . .
C23 C 0.08811(13) 0.55471(13) 0.06090(9) 0.0400(4) Uani 1 1 d . . . . .
H23 H 0.023052 0.558367 0.055286 0.048 Uiso 1 1 calc R U . . .
C24 C 0.14655(11) 0.53757(11) 0.12045(8) 0.0302(3) Uani 1 1 d . . . . .
C25 C 0.38137(12) 0.53755(11) 0.07979(8) 0.0318(4) Uani 1 1 d . . . . .
H25 H 0.415079 0.521560 0.123652 0.038 Uiso 1 1 calc R U . . .
C26 C 0.42014(15) 0.61925(13) 0.06595(9) 0.0438(5) Uani 1 1 d . . . . .
H26A H 0.486359 0.613486 0.069069 0.066 Uiso 1 1 calc R U . . .
H26B H 0.386860 0.636906 0.023511 0.066 Uiso 1 1 calc R U . . .
H26C H 0.412028 0.659655 0.096399 0.066 Uiso 1 1 calc R U . . .
C27 C 0.40002(16) 0.47250(14) 0.03523(10) 0.0475(5) Uani 1 1 d . . . . .
H27A H 0.466737 0.470118 0.039153 0.071 Uiso 1 1 calc R U . . .
H27B H 0.378924 0.419640 0.046142 0.071 Uiso 1 1 calc R U . . .
H27C H 0.366315 0.486219 -0.008055 0.071 Uiso 1 1 calc R U . . .
C28 C 0.10734(12) 0.52180(14) 0.17535(9) 0.0394(4) Uani 1 1 d . . . . .
H28 H 0.149740 0.548064 0.213144 0.047 Uiso 1 1 calc R U . . .
C30 C 0.10475(16) 0.43113(16) 0.18901(12) 0.0567(6) Uani 1 1 d . . . . .
H30A H 0.079110 0.422875 0.224681 0.085 Uiso 1 1 calc R U . . .
H30B H 0.065612 0.403356 0.152051 0.085 Uiso 1 1 calc R U . . .
H30C H 0.167852 0.409019 0.199070 0.085 Uiso 1 1 calc R U . . .
C29 C 0.00999(14) 0.55748(17) 0.16652(12) 0.0562(6) Uani 1 1 d . . . . .
H29A H -0.011390 0.545258 0.203466 0.084 Uiso 1 1 calc R U . . .
H29B H 0.012163 0.616389 0.161225 0.084 Uiso 1 1 calc R U . . .
H29C H -0.032985 0.533570 0.129216 0.084 Uiso 1 1 calc R U . . .
C34 C 0.27747(12) 0.80859(10) 0.15174(8) 0.0291(3) Uani 1 1 d . . . . .
H34 H 0.341165 0.785995 0.157302 0.035 Uiso 1 1 calc R U . . .
C35 C 0.28450(18) 0.89981(12) 0.13979(11) 0.0483(5) Uani 1 1 d . . . . .
H35A H 0.324351 0.925658 0.177440 0.073 Uiso 1 1 calc R U . . .
H35B H 0.311195 0.907897 0.104589 0.073 Uiso 1 1 calc R U . . .
H35C H 0.222427 0.924091 0.129709 0.073 Uiso 1 1 calc R U . . .
C36 C 0.21506(15) 0.76768(12) 0.09287(8) 0.0402(4) Uani 1 1 d . . . . .
H36A H 0.210764 0.709506 0.100699 0.060 Uiso 1 1 calc R U . . .
H36B H 0.152913 0.791816 0.082742 0.060 Uiso 1 1 calc R U . . .
H36C H 0.241680 0.775622 0.057621 0.060 Uiso 1 1 calc R U . . .
C37 C 0.29951(13) 0.84863(10) 0.29129(8) 0.0337(4) Uani 1 1 d . . . . .
H37 H 0.282687 0.905280 0.276317 0.040 Uiso 1 1 calc R U . . .
C38 C 0.40493(16) 0.84248(15) 0.30765(11) 0.0540(6) Uani 1 1 d . . . . .
H38A H 0.425116 0.849695 0.269573 0.081 Uiso 1 1 calc R U . . .
H38B H 0.432805 0.884749 0.338085 0.081 Uiso 1 1 calc R U . . .
H38C H 0.424681 0.789035 0.325801 0.081 Uiso 1 1 calc R U . . .
C39 C 0.2683(2) 0.83737(15) 0.35068(10) 0.0550(6) Uani 1 1 d . . . . .
H39A H 0.200467 0.841306 0.340247 0.083 Uiso 1 1 calc R U . . .
H39B H 0.288096 0.783927 0.368812 0.083 Uiso 1 1 calc R U . . .
H39C H 0.296219 0.879641 0.381095 0.083 Uiso 1 1 calc R U . . .
C40 C 0.11179(12) 0.78334(12) 0.20633(9) 0.0376(4) Uani 1 1 d . . . . .
H40 H 0.086880 0.754341 0.165543 0.045 Uiso 1 1 calc R U . . .
C41 C 0.07377(17) 0.87017(15) 0.19571(14) 0.0602(7) Uani 1 1 d . . . . .
H41A H 0.100028 0.897588 0.165321 0.090 Uiso 1 1 calc R U . . .
H41B H 0.005971 0.868496 0.179515 0.090 Uiso 1 1 calc R U . . .
H41C H 0.091040 0.899863 0.235518 0.090 Uiso 1 1 calc R U . . .
C42 C 0.07149(15) 0.73975(14) 0.25362(11) 0.0487(5) Uani 1 1 d . . . . .
H42A H 0.096180 0.684415 0.260061 0.073 Uiso 1 1 calc R U . . .
H42B H 0.088757 0.769116 0.293572 0.073 Uiso 1 1 calc R U . . .
H42C H 0.003688 0.737748 0.237568 0.073 Uiso 1 1 calc R U . . .


_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
Al1 O1 1.7036(11) . ?
Al1 N4 1.9017(12) . ?
Al1 N5 1.9091(13) . ?
Al1 C1A 1.97(2) . ?
Al1 C1 1.988(5) . ?
C1 N1 1.373(4) . ?
C1 P1 1.720(4) . ?
P1 N3 1.685(4) . ?
N1 N2 1.299(3) . ?
N2 N3 1.367(4) . ?
N3 Si1 1.791(3) . ?
Si1 C33 1.840(4) . ?
Si1 C31 1.840(3) . ?
Si1 C32 1.854(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C1A N1A 1.382(15) . ?
C1A P1A 1.731(15) . ?
P1A N3A 1.691(13) . ?
N1A N2A 1.294(15) . ?
N2A N3A 1.347(14) . ?
N3A Si1A 1.801(11) . ?
Si1A C33A 1.821(12) . ?
Si1A C31A 1.826(12) . ?
Si1A C32A 1.856(12) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
N4 C2 1.3391(19) . ?
N4 C7 1.4479(18) . ?
N5 C4 1.3364(19) . ?
N5 C19 1.4515(18) . ?
O1 Si3 1.6321(11) . ?
Si3 C37 1.8894(18) . ?
Si3 C40 1.8895(18) . ?
Si3 C34 1.8900(17) . ?
C2 C3 1.401(2) . ?
C2 C5 1.503(2) . ?
C3 C4 1.400(2) . ?
C3 H3 0.9500 . ?
C4 C6 1.510(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.409(2) . ?
C7 C12 1.412(2) . ?
C8 C9 1.396(2) . ?
C8 C13 1.516(2) . ?
C9 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(2) . ?
C11 H11 0.9500 . ?
C12 C16 1.520(3) . ?
C13 C14 1.532(2) . ?
C13 C15 1.537(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.527(3) . ?
C16 C17 1.529(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.405(2) . ?
C19 C24 1.413(2) . ?
C20 C21 1.398(2) . ?
C20 C25 1.517(2) . ?
C21 C22 1.375(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(2) . ?
C23 H23 0.9500 . ?
C24 C28 1.514(2) . ?
C25 C26 1.531(3) . ?
C25 C27 1.536(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.528(3) . ?
C28 C29 1.535(3) . ?
C28 H28 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C34 C35 1.536(2) . ?
C34 C36 1.536(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.523(3) . ?
C37 C39 1.527(3) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.527(3) . ?
C40 C41 1.535(3) . ?
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 . ?

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 Al1 N4 113.28(5) . . ?
O1 Al1 N5 113.74(6) . . ?
N4 Al1 N5 97.75(5) . . ?
O1 Al1 C1A 115.3(7) . . ?
N4 Al1 C1A 111.3(7) . . ?
N5 Al1 C1A 103.8(8) . . ?
O1 Al1 C1 117.07(16) . . ?
N4 Al1 C1 106.14(14) . . ?
N5 Al1 C1 106.87(17) . . ?
N1 C1 P1 109.9(3) . . ?
N1 C1 Al1 123.6(3) . . ?
P1 C1 Al1 126.5(3) . . ?
N3 P1 C1 89.5(2) . . ?
N2 N1 C1 115.5(3) . . ?
N1 N2 N3 111.8(3) . . ?
N2 N3 P1 113.3(3) . . ?
N2 N3 Si1 118.0(3) . . ?
P1 N3 Si1 128.7(2) . . ?
N3 Si1 C33 107.38(17) . . ?
N3 Si1 C31 106.29(18) . . ?
C33 Si1 C31 113.2(2) . . ?
N3 Si1 C32 106.32(15) . . ?
C33 Si1 C32 113.4(2) . . ?
C31 Si1 C32 109.7(2) . . ?
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 . . ?
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 . . ?
N1A C1A P1A 110.0(13) . . ?
N1A C1A Al1 121.0(14) . . ?
P1A C1A Al1 129.0(14) . . ?
N3A P1A C1A 89.0(9) . . ?
N2A N1A C1A 114.2(16) . . ?
N1A N2A N3A 113.4(14) . . ?
N2A N3A P1A 113.3(10) . . ?
N2A N3A Si1A 114.2(11) . . ?
P1A N3A Si1A 132.0(10) . . ?
N3A Si1A C33A 108.8(6) . . ?
N3A Si1A C31A 106.5(7) . . ?
C33A Si1A C31A 117.2(8) . . ?
N3A Si1A C32A 104.9(7) . . ?
C33A Si1A C32A 109.1(7) . . ?
C31A Si1A C32A 109.7(8) . . ?
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 . . ?
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 . . ?
C2 N4 C7 119.41(12) . . ?
C2 N4 Al1 118.27(10) . . ?
C7 N4 Al1 121.69(9) . . ?
C4 N5 C19 119.53(12) . . ?
C4 N5 Al1 117.77(10) . . ?
C19 N5 Al1 121.86(10) . . ?
Si3 O1 Al1 150.46(7) . . ?
O1 Si3 C37 110.67(7) . . ?
O1 Si3 C40 108.39(7) . . ?
C37 Si3 C40 110.97(9) . . ?
O1 Si3 C34 107.92(7) . . ?
C37 Si3 C34 109.84(8) . . ?
C40 Si3 C34 108.98(8) . . ?
N4 C2 C3 122.73(13) . . ?
N4 C2 C5 121.24(13) . . ?
C3 C2 C5 116.01(13) . . ?
C4 C3 C2 127.99(14) . . ?
C4 C3 H3 116.0 . . ?
C2 C3 H3 116.0 . . ?
N5 C4 C3 123.44(13) . . ?
N5 C4 C6 121.19(14) . . ?
C3 C4 C6 115.36(14) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 121.31(14) . . ?
C8 C7 N4 120.78(14) . . ?
C12 C7 N4 117.88(14) . . ?
C9 C8 C7 117.91(16) . . ?
C9 C8 C13 118.52(15) . . ?
C7 C8 C13 123.53(14) . . ?
C10 C9 C8 121.48(17) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.06(16) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 121.23(17) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 117.97(16) . . ?
C11 C12 C16 120.55(16) . . ?
C7 C12 C16 121.47(14) . . ?
C8 C13 C14 112.10(14) . . ?
C8 C13 C15 110.98(14) . . ?
C14 C13 C15 109.60(14) . . ?
C8 C13 H13 108.0 . . ?
C14 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C18 111.72(16) . . ?
C12 C16 C17 113.37(17) . . ?
C18 C16 C17 108.59(17) . . ?
C12 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C17 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 121.14(14) . . ?
C20 C19 N5 120.70(14) . . ?
C24 C19 N5 118.13(13) . . ?
C21 C20 C19 118.20(16) . . ?
C21 C20 C25 118.48(15) . . ?
C19 C20 C25 123.32(14) . . ?
C22 C21 C20 121.13(17) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C21 120.29(17) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.43(17) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 117.77(16) . . ?
C23 C24 C28 120.95(16) . . ?
C19 C24 C28 121.25(14) . . ?
C20 C25 C26 111.30(16) . . ?
C20 C25 C27 111.54(15) . . ?
C26 C25 C27 109.79(15) . . ?
C20 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 C30 111.38(17) . . ?
C24 C28 C29 113.45(17) . . ?
C30 C28 C29 108.96(18) . . ?
C24 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
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 . . ?
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 . . ?
C35 C34 C36 109.74(15) . . ?
C35 C34 Si3 116.80(13) . . ?
C36 C34 Si3 111.24(12) . . ?
C35 C34 H34 106.1 . . ?
C36 C34 H34 106.1 . . ?
Si3 C34 H34 106.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 109.35(18) . . ?
C38 C37 Si3 111.13(12) . . ?
C39 C37 Si3 115.17(14) . . ?
C38 C37 H37 106.9 . . ?
C39 C37 H37 106.9 . . ?
Si3 C37 H37 106.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 110.12(17) . . ?
C42 C40 Si3 114.83(13) . . ?
C41 C40 Si3 112.92(15) . . ?
C42 C40 H40 106.1 . . ?
C41 C40 H40 106.1 . . ?
Si3 C40 H40 106.1 . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 P1 N3 0.4(3) . . . . ?
Al1 C1 P1 N3 178.2(4) . . . . ?
P1 C1 N1 N2 0.0(4) . . . . ?
Al1 C1 N1 N2 -177.8(4) . . . . ?
C1 N1 N2 N3 -0.5(5) . . . . ?
N1 N2 N3 P1 0.9(5) . . . . ?
N1 N2 N3 Si1 179.9(3) . . . . ?
C1 P1 N3 N2 -0.7(3) . . . . ?
C1 P1 N3 Si1 -179.6(3) . . . . ?
N2 N3 Si1 C33 0.2(4) . . . . ?
P1 N3 Si1 C33 179.0(3) . . . . ?
N2 N3 Si1 C31 -121.3(3) . . . . ?
P1 N3 Si1 C31 57.6(3) . . . . ?
N2 N3 Si1 C32 121.9(3) . . . . ?
P1 N3 Si1 C32 -59.2(4) . . . . ?
N1A C1A P1A N3A -0.8(11) . . . . ?
Al1 C1A P1A N3A 180(2) . . . . ?
P1A C1A N1A N2A -0.6(16) . . . . ?
Al1 C1A N1A N2A 179(2) . . . . ?
C1A N1A N2A N3A 2(2) . . . . ?
N1A N2A N3A P1A -3(2) . . . . ?
N1A N2A N3A Si1A 170.1(16) . . . . ?
C1A P1A N3A N2A 2.0(16) . . . . ?
C1A P1A N3A Si1A -169.2(16) . . . . ?
N2A N3A Si1A C33A -52.7(15) . . . . ?
P1A N3A Si1A C33A 118.5(12) . . . . ?
N2A N3A Si1A C31A -179.9(14) . . . . ?
P1A N3A Si1A C31A -8.7(15) . . . . ?
N2A N3A Si1A C32A 63.9(15) . . . . ?
P1A N3A Si1A C32A -125.0(13) . . . . ?
N4 Al1 O1 Si3 135.50(14) . . . . ?
N5 Al1 O1 Si3 -114.03(14) . . . . ?
C1A Al1 O1 Si3 5.7(9) . . . . ?
C1 Al1 O1 Si3 11.5(2) . . . . ?
Al1 O1 Si3 C37 -84.43(16) . . . . ?
Al1 O1 Si3 C40 153.67(15) . . . . ?
Al1 O1 Si3 C34 35.78(17) . . . . ?
C7 N4 C2 C3 172.55(14) . . . . ?
Al1 N4 C2 C3 -16.39(19) . . . . ?
C7 N4 C2 C5 -6.1(2) . . . . ?
Al1 N4 C2 C5 164.98(12) . . . . ?
N4 C2 C3 C4 -12.3(3) . . . . ?
C5 C2 C3 C4 166.41(16) . . . . ?
C19 N5 C4 C3 -175.21(14) . . . . ?
Al1 N5 C4 C3 15.03(19) . . . . ?
C19 N5 C4 C6 3.7(2) . . . . ?
Al1 N5 C4 C6 -166.03(12) . . . . ?
C2 C3 C4 N5 13.0(3) . . . . ?
C2 C3 C4 C6 -165.99(16) . . . . ?
C2 N4 C7 C8 81.29(18) . . . . ?
Al1 N4 C7 C8 -89.45(15) . . . . ?
C2 N4 C7 C12 -100.67(17) . . . . ?
Al1 N4 C7 C12 88.59(15) . . . . ?
C12 C7 C8 C9 -2.4(2) . . . . ?
N4 C7 C8 C9 175.54(14) . . . . ?
C12 C7 C8 C13 175.28(14) . . . . ?
N4 C7 C8 C13 -6.7(2) . . . . ?
C7 C8 C9 C10 1.9(2) . . . . ?
C13 C8 C9 C10 -175.94(15) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C9 C10 C11 C12 -1.3(3) . . . . ?
C10 C11 C12 C7 0.8(3) . . . . ?
C10 C11 C12 C16 179.34(17) . . . . ?
C8 C7 C12 C11 1.1(2) . . . . ?
N4 C7 C12 C11 -176.89(14) . . . . ?
C8 C7 C12 C16 -177.43(15) . . . . ?
N4 C7 C12 C16 4.5(2) . . . . ?
C9 C8 C13 C14 -68.25(19) . . . . ?
C7 C8 C13 C14 114.05(17) . . . . ?
C9 C8 C13 C15 54.7(2) . . . . ?
C7 C8 C13 C15 -123.04(17) . . . . ?
C11 C12 C16 C18 -103.62(19) . . . . ?
C7 C12 C16 C18 74.9(2) . . . . ?
C11 C12 C16 C17 19.5(2) . . . . ?
C7 C12 C16 C17 -162.02(16) . . . . ?
C4 N5 C19 C20 -79.21(19) . . . . ?
Al1 N5 C19 C20 90.11(16) . . . . ?
C4 N5 C19 C24 102.48(17) . . . . ?
Al1 N5 C19 C24 -88.19(16) . . . . ?
C24 C19 C20 C21 1.8(2) . . . . ?
N5 C19 C20 C21 -176.47(15) . . . . ?
C24 C19 C20 C25 -178.36(15) . . . . ?
N5 C19 C20 C25 3.4(2) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C25 C20 C21 C22 179.69(18) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C22 C23 C24 C19 0.6(3) . . . . ?
C22 C23 C24 C28 -177.74(19) . . . . ?
C20 C19 C24 C23 -1.9(2) . . . . ?
N5 C19 C24 C23 176.44(15) . . . . ?
C20 C19 C24 C28 176.48(16) . . . . ?
N5 C19 C24 C28 -5.2(2) . . . . ?
C21 C20 C25 C26 65.4(2) . . . . ?
C19 C20 C25 C26 -114.44(18) . . . . ?
C21 C20 C25 C27 -57.6(2) . . . . ?
C19 C20 C25 C27 122.57(18) . . . . ?
C23 C24 C28 C30 101.1(2) . . . . ?
C19 C24 C28 C30 -77.1(2) . . . . ?
C23 C24 C28 C29 -22.2(3) . . . . ?
C19 C24 C28 C29 159.47(17) . . . . ?
O1 Si3 C34 C35 -159.73(14) . . . . ?
C37 Si3 C34 C35 -39.00(17) . . . . ?
C40 Si3 C34 C35 82.77(16) . . . . ?
O1 Si3 C34 C36 73.23(13) . . . . ?
C37 Si3 C34 C36 -166.04(12) . . . . ?
C40 Si3 C34 C36 -44.27(15) . . . . ?
O1 Si3 C37 C38 57.31(16) . . . . ?
C40 Si3 C37 C38 177.68(15) . . . . ?
C34 Si3 C37 C38 -61.75(16) . . . . ?
O1 Si3 C37 C39 -67.73(16) . . . . ?
C40 Si3 C37 C39 52.64(17) . . . . ?
C34 Si3 C37 C39 173.21(15) . . . . ?
O1 Si3 C40 C42 47.13(17) . . . . ?
C37 Si3 C40 C42 -74.59(17) . . . . ?
C34 Si3 C40 C42 164.34(15) . . . . ?
O1 Si3 C40 C41 174.51(15) . . . . ?
C37 Si3 C40 C41 52.79(18) . . . . ?
C34 Si3 C40 C41 -68.28(18) . . . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.115



####################################################################### 
# 
# 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_26011
_database_code_depnum_ccdc_archive 'CCDC 2531461'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
;
 [{N(Dipp)}2(CMe)2CH]Al[OCPSiiPr3] - two isomers
;
_contact_author_fax              '+1 (812) 855-8300'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C39 H62 Al N2 O P Si'
_chemical_formula_sum            'C39 H62 Al N2 O P Si'
_chemical_formula_weight         660.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   20.587(8)
_cell_length_b                   21.285(9)
_cell_length_c                   21.877(8)
_cell_angle_alpha                62.123(17)
_cell_angle_beta                 81.90(2)
_cell_angle_gamma                71.758(19)
_cell_volume                     8048(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9093
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      66.54

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_F_000             2880
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    1.319
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS Diamond'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            CMOS
_diffrn_reflns_number            110714
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.260
_diffrn_reflns_theta_max         67.099
_diffrn_reflns_theta_full        67.099
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             28363
_reflns_number_gt                21821
_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       'Bruker Instrument Service v8.5.1.2 (2024)'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS, 2019)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
C. B. Hübschle, G. M. Sheldrick, B. Dittrich:
ShelXle: a Qt graphical user interface for SHELXL.
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX6 v2024.9-0 (Bruker AXS, 2024)'
_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)+(0.1202P)²+7.5912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28363
_refine_ls_number_parameters     1716
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.2216
_refine_ls_wR_factor_gt          0.2075
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.023
_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
Al1 Al 0.61192(4) 0.26653(4) 0.24673(4) 0.03240(19) Uani 1 1 d . . . . .
P1 P 0.65290(4) 0.15225(4) 0.24706(4) 0.03856(18) Uani 1 1 d D . . . .
C1 C 0.71725(15) 0.18311(16) 0.25752(14) 0.0359(6) Uani 1 1 d D . . . .
O1 O 0.70105(11) 0.25162(11) 0.25656(10) 0.0388(4) Uani 1 1 d D . . . .
Si1 Si 0.80997(4) 0.12861(5) 0.27760(4) 0.03791(19) Uani 1 1 d D . . . .
C31 C 0.81914(17) 0.0920(2) 0.37366(17) 0.0513(8) Uani 1 1 d D . . . .
H31 H 0.866991 0.059478 0.387041 0.062 Uiso 1 1 calc R U . . .
C32 C 0.7707(2) 0.0447(3) 0.41392(19) 0.0691(12) Uani 1 1 d D . . . .
H32A H 0.778113 0.005201 0.400209 0.104 Uiso 1 1 calc R U . . .
H32B H 0.779573 0.022631 0.463592 0.104 Uiso 1 1 calc R U . . .
H32C H 0.723229 0.075789 0.403738 0.104 Uiso 1 1 calc R U . . .
C33 C 0.8077(2) 0.1538(3) 0.3949(2) 0.0716(12) Uani 1 1 d D . . . .
H33A H 0.838851 0.184032 0.369013 0.107 Uiso 1 1 calc R U . . .
H33B H 0.760313 0.185062 0.384704 0.107 Uiso 1 1 calc R U . . .
H33C H 0.816657 0.131905 0.444559 0.107 Uiso 1 1 calc R U . . .
C34 C 0.82681(17) 0.04772(18) 0.25741(18) 0.0467(8) Uani 1 1 d D . . . .
H34 H 0.786911 0.026978 0.276031 0.056 Uiso 1 1 calc R U . . .
C35 C 0.8296(2) 0.0688(2) 0.1804(2) 0.0576(9) Uani 1 1 d D . . . .
H35A H 0.788908 0.109304 0.157226 0.086 Uiso 1 1 calc R U . . .
H35B H 0.870694 0.084791 0.160368 0.086 Uiso 1 1 calc R U . . .
H35C H 0.830952 0.025775 0.173976 0.086 Uiso 1 1 calc R U . . .
C36 C 0.8905(2) -0.0159(2) 0.2941(2) 0.0637(10) Uani 1 1 d D . . . .
H36A H 0.888454 -0.029184 0.343580 0.096 Uiso 1 1 calc R U . . .
H36B H 0.891953 -0.059010 0.287911 0.096 Uiso 1 1 calc R U . . .
H36C H 0.931695 0.000007 0.274303 0.096 Uiso 1 1 calc R U . . .
C37 C 0.86397(18) 0.1944(2) 0.22881(18) 0.0515(8) Uani 1 1 d D . . . .
H37 H 0.852098 0.230770 0.248302 0.062 Uiso 1 1 calc R U . . .
C38 C 0.8466(2) 0.2401(2) 0.1521(2) 0.0690(11) Uani 1 1 d D . . . .
H38A H 0.797094 0.262964 0.146232 0.103 Uiso 1 1 calc R U . . .
H38B H 0.870160 0.278858 0.131500 0.103 Uiso 1 1 calc R U . . .
H38C H 0.861375 0.207850 0.129296 0.103 Uiso 1 1 calc R U . . .
C39 C 0.9404(2) 0.1578(3) 0.2407(2) 0.0718(12) Uani 1 1 d D . . . .
H39A H 0.949947 0.128836 0.290414 0.108 Uiso 1 1 calc R U . . .
H39B H 0.955920 0.124884 0.218486 0.108 Uiso 1 1 calc R U . . .
H39C H 0.964704 0.195892 0.220690 0.108 Uiso 1 1 calc R U . . .
N1 N 0.55663(13) 0.28710(13) 0.31514(12) 0.0372(5) Uani 1 1 d . . . . .
N2 N 0.57191(13) 0.35444(13) 0.16999(12) 0.0366(5) Uani 1 1 d . . . . .
C2 C 0.49496(17) 0.33722(18) 0.30052(17) 0.0449(7) Uani 1 1 d . . . . .
C3 C 0.47227(18) 0.38543(18) 0.23331(18) 0.0509(8) Uani 1 1 d . . . . .
H3 H 0.425607 0.413670 0.228005 0.061 Uiso 1 1 calc R U . . .
C4 C 0.50961(17) 0.39761(18) 0.17238(17) 0.0464(8) Uani 1 1 d . . . . .
C5 C 0.4489(2) 0.3431(2) 0.3588(2) 0.0670(11) Uani 1 1 d . . . . .
H5A H 0.406051 0.381975 0.339613 0.101 Uiso 1 1 calc R U . . .
H5B H 0.438901 0.295638 0.388127 0.101 Uiso 1 1 calc R U . . .
H5C H 0.471664 0.355443 0.386362 0.101 Uiso 1 1 calc R U . . .
C6 C 0.4760(2) 0.4636(2) 0.1075(2) 0.0688(11) Uani 1 1 d . . . . .
H6A H 0.430775 0.488818 0.118613 0.103 Uiso 1 1 calc R U . . .
H6B H 0.504318 0.497849 0.087565 0.103 Uiso 1 1 calc R U . . .
H6C H 0.470995 0.446888 0.073961 0.103 Uiso 1 1 calc R U . . .
C7 C 0.58453(16) 0.24879(17) 0.38465(15) 0.0381(7) Uani 1 1 d . . . . .
C8 C 0.57514(16) 0.17914(17) 0.43082(15) 0.0400(7) Uani 1 1 d . . . . .
C9 C 0.60892(18) 0.14198(19) 0.49422(16) 0.0464(8) Uani 1 1 d . . . . .
H9 H 0.604666 0.094187 0.525942 0.056 Uiso 1 1 calc R U . . .
C10 C 0.64834(18) 0.1724(2) 0.51235(16) 0.0500(8) Uani 1 1 d . . . . .
H10 H 0.671365 0.145297 0.555756 0.060 Uiso 1 1 calc R U . . .
C11 C 0.65446(18) 0.2422(2) 0.46760(17) 0.0504(8) Uani 1 1 d . . . . .
H11 H 0.680218 0.263664 0.481207 0.060 Uiso 1 1 calc R U . . .
C12 C 0.62330(17) 0.28137(18) 0.40280(16) 0.0440(7) Uani 1 1 d . . . . .
C13 C 0.52766(18) 0.14499(18) 0.41716(16) 0.0456(7) Uani 1 1 d . . . . .
H13 H 0.506204 0.179841 0.370536 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5650(2) 0.0703(2) 0.4175(2) 0.0583(9) Uani 1 1 d . . . . .
H14A H 0.532094 0.050811 0.408415 0.087 Uiso 1 1 calc R U . . .
H14B H 0.599994 0.077008 0.381440 0.087 Uiso 1 1 calc R U . . .
H14C H 0.586679 0.035413 0.462682 0.087 Uiso 1 1 calc R U . . .
C15 C 0.47050(19) 0.1350(2) 0.4710(2) 0.0581(9) Uani 1 1 d . . . . .
H15A H 0.440174 0.112953 0.461738 0.087 Uiso 1 1 calc R U . . .
H15B H 0.490589 0.102365 0.517348 0.087 Uiso 1 1 calc R U . . .
H15C H 0.444210 0.183362 0.468435 0.087 Uiso 1 1 calc R U . . .
C16 C 0.6324(2) 0.3576(2) 0.35522(19) 0.0546(9) Uani 1 1 d . . . . .
H16 H 0.609115 0.376175 0.310336 0.066 Uiso 1 1 calc R U . . .
C17 C 0.7070(3) 0.3561(3) 0.3400(2) 0.0829(14) Uani 1 1 d . . . . .
H17A H 0.710088 0.406374 0.309183 0.124 Uiso 1 1 calc R U . . .
H17B H 0.731343 0.336865 0.383308 0.124 Uiso 1 1 calc R U . . .
H17C H 0.727735 0.323967 0.317572 0.124 Uiso 1 1 calc R U . . .
C18 C 0.5965(4) 0.4119(3) 0.3864(3) 0.125(3) Uani 1 1 d . . . . .
H18A H 0.602549 0.460925 0.355432 0.187 Uiso 1 1 calc R U . . .
H18B H 0.547618 0.415419 0.391716 0.187 Uiso 1 1 calc R U . . .
H18C H 0.616745 0.393564 0.431659 0.187 Uiso 1 1 calc R U . . .
C19 C 0.61102(16) 0.37298(16) 0.10626(15) 0.0391(7) Uani 1 1 d . . . . .
C20 C 0.60457(19) 0.34566(18) 0.06043(16) 0.0465(8) Uani 1 1 d . . . . .
C21 C 0.6447(2) 0.3617(2) 0.00133(18) 0.0576(9) Uani 1 1 d . . . . .
H21 H 0.641191 0.343653 -0.030064 0.069 Uiso 1 1 calc R U . . .
C22 C 0.6894(2) 0.4032(3) -0.0127(2) 0.0711(12) Uani 1 1 d . . . . .
H22 H 0.715738 0.414348 -0.053766 0.085 Uiso 1 1 calc R U . . .
C23 C 0.6956(2) 0.4283(3) 0.0334(2) 0.0679(11) Uani 1 1 d . . . . .
H23 H 0.726698 0.456729 0.023518 0.081 Uiso 1 1 calc R U . . .
C24 C 0.65790(19) 0.4133(2) 0.09348(17) 0.0505(8) Uani 1 1 d . . . . .
C25 C 0.5567(2) 0.2998(2) 0.07213(18) 0.0606(10) Uani 1 1 d . . . . .
H25 H 0.537338 0.287549 0.119568 0.073 Uiso 1 1 calc R U . . .
C26 C 0.5914(3) 0.2275(2) 0.0691(2) 0.0892(17) Uani 1 1 d . . . . .
H26A H 0.557635 0.200708 0.077047 0.134 Uiso 1 1 calc R U . . .
H26B H 0.611992 0.237492 0.023430 0.134 Uiso 1 1 calc R U . . .
H26C H 0.627155 0.197353 0.104760 0.134 Uiso 1 1 calc R U . . .
C27 C 0.4969(2) 0.3432(3) 0.0211(2) 0.0759(12) Uani 1 1 d . . . . .
H27A H 0.474110 0.390228 0.022821 0.114 Uiso 1 1 calc R U . . .
H27B H 0.513835 0.353082 -0.025785 0.114 Uiso 1 1 calc R U . . .
H27C H 0.464197 0.314147 0.033386 0.114 Uiso 1 1 calc R U . . .
C28 C 0.6686(2) 0.4409(2) 0.1436(2) 0.0605(10) Uani 1 1 d . . . . .
H28 H 0.646586 0.415099 0.188557 0.073 Uiso 1 1 calc R U . . .
C29 C 0.7440(2) 0.4246(3) 0.1571(2) 0.0763(12) Uani 1 1 d . . . . .
H29A H 0.765983 0.371256 0.175182 0.114 Uiso 1 1 calc R U . . .
H29B H 0.766016 0.451157 0.113772 0.114 Uiso 1 1 calc R U . . .
H29C H 0.748581 0.441001 0.190924 0.114 Uiso 1 1 calc R U . . .
C30 C 0.6352(4) 0.5235(3) 0.1156(4) 0.130(3) Uani 1 1 d . . . . .
H30A H 0.586526 0.534385 0.106830 0.195 Uiso 1 1 calc R U . . .
H30B H 0.639932 0.539667 0.149569 0.195 Uiso 1 1 calc R U . . .
H30C H 0.657366 0.549824 0.072417 0.195 Uiso 1 1 calc R U . . .
Al2 Al 0.10999(5) 0.25493(5) 0.24304(5) 0.0354(2) Uani 0.9208(13) 1 d D . P A 1
P101 P 0.17594(5) 0.14162(5) 0.25005(5) 0.0485(2) Uani 0.9208(13) 1 d D . P A 1
C101 C 0.22497(19) 0.19115(19) 0.25619(18) 0.0424(8) Uani 0.9208(13) 1 d D . P
A 1
O101 O 0.19245(11) 0.26094(12) 0.25247(11) 0.0402(5) Uani 0.9208(13) 1 d D . P
A 1
Al2A Al 0.1199(5) 0.2963(6) 0.2471(5) 0.0354(2) Uani 0.0792(13) 1 d D . P A 2
P1A P 0.2277(5) 0.2941(5) 0.2662(5) 0.0388(4) Uani 0.0792(13) 1 d D . P A 2
C1A C 0.2279(10) 0.2168(16) 0.256(2) 0.0359(6) Uani 0.0792(13) 1 d D . P A 2
O1A O 0.1647(10) 0.2035(10) 0.2618(13) 0.03856(18) Uani 0.0792(13) 1 d D . P A
2
Si2 Si 0.32006(5) 0.16079(6) 0.27105(5) 0.0531(2) Uani 1 1 d . . . . .
N101 N 0.04523(13) 0.27067(14) 0.30818(12) 0.0408(6) Uani 1 1 d . . . . .
N102 N 0.06188(14) 0.33401(15) 0.16437(13) 0.0443(6) Uani 1 1 d . . . . .
C102 C -0.02008(16) 0.30976(18) 0.29272(16) 0.0444(7) Uani 1 1 d . . . . .
C103 C -0.04353(17) 0.3520(2) 0.22476(18) 0.0513(8) Uani 1 1 d . . . . .
H103 H -0.091638 0.372743 0.218609 0.062 Uiso 1 1 calc R U . . .
C104 C -0.00470(17) 0.36736(19) 0.16452(17) 0.0470(8) Uani 1 1 d . . . . .
C105 C -0.07088(19) 0.3115(2) 0.3485(2) 0.0621(10) Uani 1 1 d . . . . .
H10A H -0.115945 0.342741 0.327658 0.093 Uiso 1 1 calc R U . . .
H10B H -0.073463 0.261056 0.379679 0.093 Uiso 1 1 calc R U . . .
H10C H -0.056488 0.331723 0.374682 0.093 Uiso 1 1 calc R U . . .
C106 C -0.0409(2) 0.4254(2) 0.09805(19) 0.0661(11) Uani 1 1 d . . . . .
H10D H -0.089270 0.444119 0.107362 0.099 Uiso 1 1 calc R U . . .
H10E H -0.019986 0.466331 0.076977 0.099 Uiso 1 1 calc R U . . .
H10F H -0.037284 0.403811 0.066348 0.099 Uiso 1 1 calc R U . . .
C107 C 0.07031(15) 0.23742(17) 0.37887(15) 0.0390(7) Uani 1 1 d . . . . .
C108 C 0.07771(17) 0.16218(18) 0.42066(16) 0.0435(7) Uani 1 1 d . . . . .
C109 C 0.10663(18) 0.1313(2) 0.48599(17) 0.0514(8) Uani 1 1 d . . . . .
H109 H 0.112118 0.080223 0.516166 0.062 Uiso 1 1 calc R U . . .
C110 C 0.12732(18) 0.1731(2) 0.50756(17) 0.0540(9) Uani 1 1 d . . . . .
H110 H 0.147384 0.150471 0.552112 0.065 Uiso 1 1 calc R U . . .
C111 C 0.11942(19) 0.2466(2) 0.46579(19) 0.0534(9) Uani 1 1 d . . . . .
H111 H 0.134067 0.274806 0.481455 0.064 Uiso 1 1 calc R U . . .
C112 C 0.09004(17) 0.28082(19) 0.40033(17) 0.0469(8) Uani 1 1 d . . . . .
C113 C 0.0544(2) 0.1135(2) 0.4001(2) 0.0610(10) Uani 1 1 d . . . . .
H113 H 0.046072 0.140210 0.349013 0.073 Uiso 1 1 calc R U . . .
C114 C 0.1059(3) 0.0395(3) 0.4168(2) 0.0820(14) Uani 1 1 d . . . . .
H11A H 0.087873 0.010918 0.402395 0.123 Uiso 1 1 calc R U . . .
H11B H 0.148550 0.046963 0.392258 0.123 Uiso 1 1 calc R U . . .
H11C H 0.114799 0.012325 0.466765 0.123 Uiso 1 1 calc R U . . .
C115 C -0.0128(3) 0.0999(3) 0.4359(3) 0.0940(17) Uani 1 1 d . . . . .
H11D H -0.047087 0.147500 0.425598 0.141 Uiso 1 1 calc R U . . .
H11E H -0.029042 0.072138 0.418977 0.141 Uiso 1 1 calc R U . . .
H11F H -0.005173 0.071287 0.485951 0.141 Uiso 1 1 calc R U . . .
C116 C 0.0803(2) 0.3632(2) 0.3554(2) 0.0688(11) Uani 1 1 d . . . . .
H116 H 0.056204 0.377828 0.312139 0.083 Uiso 1 1 calc R U . . .
C117 C 0.1488(3) 0.3815(2) 0.3346(3) 0.0853(14) Uani 1 1 d . . . . .
H11G H 0.140448 0.435026 0.305703 0.128 Uiso 1 1 calc R U . . .
H11H H 0.174303 0.366149 0.376169 0.128 Uiso 1 1 calc R U . . .
H11I H 0.175388 0.355175 0.308448 0.128 Uiso 1 1 calc R U . . .
C118 C 0.0341(3) 0.4075(3) 0.3924(3) 0.1055(19) Uani 1 1 d . . . . .
H11J H 0.028093 0.460525 0.363051 0.158 Uiso 1 1 calc R U . . .
H11K H -0.010647 0.397640 0.401377 0.158 Uiso 1 1 calc R U . . .
H11L H 0.055364 0.392319 0.436362 0.158 Uiso 1 1 calc R U . . .
C119 C 0.10154(17) 0.35634(18) 0.10096(15) 0.0441(7) Uani 1 1 d . . . . .
C120 C 0.1104(2) 0.31855(19) 0.06106(17) 0.0517(8) Uani 1 1 d . . . . .
C121 C 0.1496(2) 0.3401(2) 0.00165(18) 0.0566(9) Uani 1 1 d . . . . .
H121 H 0.155742 0.315608 -0.026498 0.068 Uiso 1 1 calc R U . . .
C122 C 0.1794(2) 0.3955(2) -0.01736(18) 0.0616(10) Uani 1 1 d . . . . .
H122 H 0.205583 0.409573 -0.058521 0.074 Uiso 1 1 calc R U . . .
C123 C 0.1715(2) 0.4309(2) 0.02336(18) 0.0628(10) Uani 1 1 d . . . . .
H123 H 0.192787 0.469040 0.010159 0.075 Uiso 1 1 calc R U . . .
C124 C 0.1327(2) 0.4115(2) 0.08390(17) 0.0532(9) Uani 1 1 d . . . . .
C125 C 0.0780(3) 0.2566(2) 0.0792(2) 0.0714(12) Uani 1 1 d . . . . .
H125 H 0.063049 0.239647 0.128497 0.086 Uiso 1 1 calc R U . . .
C126 C 0.1275(4) 0.1896(3) 0.0727(3) 0.109(2) Uani 1 1 d . . . . .
H12A H 0.168419 0.171859 0.100812 0.164 Uiso 1 1 calc R U . . .
H12B H 0.105198 0.150061 0.088999 0.164 Uiso 1 1 calc R U . . .
H12C H 0.140524 0.203823 0.024215 0.164 Uiso 1 1 calc R U . . .
C127 C 0.0157(3) 0.2824(4) 0.0353(3) 0.108(2) Uani 1 1 d . . . . .
H12D H -0.003316 0.240875 0.048800 0.162 Uiso 1 1 calc R U . . .
H12E H -0.018787 0.322306 0.042250 0.162 Uiso 1 1 calc R U . . .
H12F H 0.028633 0.300701 -0.013519 0.162 Uiso 1 1 calc R U . . .
C128 C 0.1268(3) 0.4512(2) 0.1279(2) 0.0683(11) Uani 1 1 d . . . . .
H128 H 0.101593 0.427199 0.171062 0.082 Uiso 1 1 calc R U . . .
C129 C 0.1979(3) 0.4451(3) 0.1486(3) 0.0905(16) Uani 1 1 d . . . . .
H12G H 0.223457 0.392797 0.173383 0.136 Uiso 1 1 calc R U . . .
H12H H 0.222992 0.469691 0.106939 0.136 Uiso 1 1 calc R U . . .
H12I H 0.192562 0.469084 0.178620 0.136 Uiso 1 1 calc R U . . .
C130 C 0.0863(4) 0.5318(3) 0.0894(3) 0.111(2) Uani 1 1 d . . . . .
H13A H 0.082788 0.556820 0.118128 0.167 Uiso 1 1 calc R U . . .
H13B H 0.109464 0.555948 0.046116 0.167 Uiso 1 1 calc R U . . .
H13C H 0.040309 0.534679 0.079091 0.167 Uiso 1 1 calc R U . . .
C131 C 0.3342(2) 0.1443(3) 0.3607(2) 0.0728(13) Uani 1 1 d . . . . .
H131 H 0.384472 0.122762 0.370459 0.087 Uiso 1 1 calc R U . . .
C132 C 0.2988(3) 0.0878(3) 0.4143(2) 0.0968(18) Uani 1 1 d . . . . .
H13D H 0.313477 0.042584 0.408336 0.145 Uiso 1 1 calc R U . . .
H13E H 0.311118 0.076084 0.460878 0.145 Uiso 1 1 calc R U . . .
H13F H 0.249125 0.108711 0.407956 0.145 Uiso 1 1 calc R U . . .
C133 C 0.3110(3) 0.2150(4) 0.3703(3) 0.113(2) Uani 1 1 d . . . . .
H13G H 0.333603 0.251364 0.336072 0.170 Uiso 1 1 calc R U . . .
H13H H 0.261331 0.235766 0.364027 0.170 Uiso 1 1 calc R U . . .
H13I H 0.323324 0.203139 0.416949 0.170 Uiso 1 1 calc R U . . .
C134 C 0.3579(2) 0.0713(3) 0.2648(3) 0.0813(14) Uani 1 1 d . . . . .
H134 H 0.328357 0.038511 0.293707 0.098 Uiso 1 1 calc R U . . .
C135 C 0.3568(3) 0.0786(4) 0.1915(3) 0.115(2) Uani 1 1 d . . . . .
H13J H 0.310416 0.104842 0.172141 0.173 Uiso 1 1 calc R U . . .
H13K H 0.388512 0.106391 0.161959 0.173 Uiso 1 1 calc R U . . .
H13L H 0.370660 0.029122 0.193631 0.173 Uiso 1 1 calc R U . . .
C136 C 0.4299(3) 0.0303(4) 0.2961(3) 0.124(3) Uani 1 1 d . . . . .
H13M H 0.429865 0.026081 0.342666 0.185 Uiso 1 1 calc R U . . .
H13N H 0.444104 -0.019318 0.298636 0.185 Uiso 1 1 calc R U . . .
H13O H 0.461955 0.057951 0.266965 0.185 Uiso 1 1 calc R U . . .
C137 C 0.3531(2) 0.2415(3) 0.2068(3) 0.0858(14) Uani 1 1 d . . . . .
H137 H 0.329942 0.283225 0.218796 0.103 Uiso 1 1 calc R U . . .
C138 C 0.3326(3) 0.2697(4) 0.1321(3) 0.113(2) Uani 1 1 d . . . . .
H13P H 0.283175 0.278257 0.129461 0.170 Uiso 1 1 calc R U . . .
H13Q H 0.344236 0.316196 0.102805 0.170 Uiso 1 1 calc R U . . .
H13R H 0.357084 0.232696 0.115929 0.170 Uiso 1 1 calc R U . . .
C139 C 0.4301(3) 0.2268(4) 0.2151(4) 0.124(2) Uani 1 1 d . . . . .
H13S H 0.440702 0.208875 0.263781 0.186 Uiso 1 1 calc R U . . .
H13T H 0.455822 0.189256 0.199975 0.186 Uiso 1 1 calc R U . . .
H13U H 0.442974 0.272756 0.186851 0.186 Uiso 1 1 calc R U . . .
Al3 Al 0.85273(4) 0.25757(5) 0.74868(4) 0.03323(19) Uani 1 1 d . . . . .
C201 C 0.8728(2) 0.3313(2) 0.76852(19) 0.0558(9) Uani 1 1 d . . . . .
P201 P 0.89254(10) 0.38712(8) 0.78335(8) 0.0955(5) Uani 1 1 d . . . . .
O201 O 0.76787(12) 0.26597(14) 0.74708(12) 0.0526(6) Uani 1 1 d . . . . .
Si3 Si 0.68531(5) 0.29596(6) 0.75160(5) 0.0549(3) Uani 1 1 d . . . . .
N201 N 0.90702(13) 0.16498(14) 0.81208(12) 0.0393(6) Uani 1 1 d . . . . .
N202 N 0.90188(12) 0.26032(13) 0.66801(12) 0.0339(5) Uani 1 1 d . . . . .
C202 C 0.97424(17) 0.14870(18) 0.80078(16) 0.0444(7) Uani 1 1 d . . . . .
C203 C 1.00308(17) 0.18755(17) 0.73774(16) 0.0428(7) Uani 1 1 d . . . . .
H203 H 1.050846 0.181007 0.738279 0.051 Uiso 1 1 calc R U . . .
C204 C 0.96995(16) 0.23492(16) 0.67397(15) 0.0382(7) Uani 1 1 d . . . . .
C205 C 1.0231(2) 0.0847(2) 0.85553(19) 0.0650(11) Uani 1 1 d . . . . .
H20A H 1.070011 0.081189 0.838121 0.098 Uiso 1 1 calc R U . . .
H20B H 1.018978 0.092368 0.896865 0.098 Uiso 1 1 calc R U . . .
H20C H 1.012247 0.038654 0.867291 0.098 Uiso 1 1 calc R U . . .
C206 C 1.01466(18) 0.2565(2) 0.61106(17) 0.0516(8) Uani 1 1 d . . . . .
H20D H 1.062829 0.232890 0.625179 0.077 Uiso 1 1 calc R U . . .
H20E H 1.004206 0.240308 0.579333 0.077 Uiso 1 1 calc R U . . .
H20F H 1.006050 0.310487 0.587744 0.077 Uiso 1 1 calc R U . . .
C207 C 0.88127(17) 0.11472(18) 0.87614(15) 0.0444(7) Uani 1 1 d . . . . .
C208 C 0.8835(2) 0.1200(2) 0.93689(18) 0.0567(9) Uani 1 1 d . . . . .
C209 C 0.8592(2) 0.0694(3) 0.99736(18) 0.0670(11) Uani 1 1 d . . . . .
H209 H 0.859322 0.072150 1.039457 0.080 Uiso 1 1 calc R U . . .
C210 C 0.8357(2) 0.0167(2) 0.9969(2) 0.0661(11) Uani 1 1 d . . . . .
H210 H 0.820217 -0.017147 1.038744 0.079 Uiso 1 1 calc R U . . .
C211 C 0.8339(2) 0.0119(2) 0.93649(19) 0.0617(10) Uani 1 1 d . . . . .
H211 H 0.817585 -0.025487 0.937081 0.074 Uiso 1 1 calc R U . . .
C212 C 0.85589(19) 0.06152(18) 0.87453(17) 0.0501(8) Uani 1 1 d . . . . .
C213 C 0.9112(3) 0.1754(3) 0.9419(2) 0.0784(13) Uani 1 1 d . . . . .
H213 H 0.931653 0.202210 0.896173 0.094 Uiso 1 1 calc R U . . .
C214 C 0.8545(4) 0.2315(3) 0.9557(3) 0.105(2) Uani 1 1 d . . . . .
H21A H 0.873293 0.266983 0.958776 0.157 Uiso 1 1 calc R U . . .
H21B H 0.820892 0.257883 0.917990 0.157 Uiso 1 1 calc R U . . .
H21C H 0.832376 0.206373 0.999415 0.157 Uiso 1 1 calc R U . . .
C215 C 0.9683(3) 0.1367(3) 0.9976(2) 0.0979(18) Uani 1 1 d . . . . .
H21D H 1.004713 0.100326 0.987432 0.147 Uiso 1 1 calc R U . . .
H21E H 0.987169 0.173731 0.997368 0.147 Uiso 1 1 calc R U . . .
H21F H 0.949152 0.111447 1.043214 0.147 Uiso 1 1 calc R U . . .
C216 C 0.8522(3) 0.0562(2) 0.8084(2) 0.0668(11) Uani 1 1 d . . . . .
H216 H 0.846123 0.107276 0.769630 0.080 Uiso 1 1 calc R U . . .
C217 C 0.7910(3) 0.0316(3) 0.8050(2) 0.0788(13) Uani 1 1 d . . . . .
H21G H 0.748880 0.063369 0.814157 0.118 Uiso 1 1 calc R U . . .
H21H H 0.788261 0.035607 0.758878 0.118 Uiso 1 1 calc R U . . .
H21I H 0.796672 -0.019956 0.839766 0.118 Uiso 1 1 calc R U . . .
C218 C 0.9173(3) 0.0081(3) 0.7945(3) 0.1013(19) Uani 1 1 d . . . . .
H21J H 0.912479 0.006357 0.751403 0.152 Uiso 1 1 calc R U . . .
H21K H 0.955067 0.028773 0.790087 0.152 Uiso 1 1 calc R U . . .
H21L H 0.926845 -0.042048 0.832787 0.152 Uiso 1 1 calc R U . . .
C219 C 0.87216(16) 0.29716(17) 0.59928(15) 0.0382(6) Uani 1 1 d . . . . .
C220 C 0.86016(17) 0.37386(18) 0.56065(16) 0.0435(7) Uani 1 1 d . . . . .
C221 C 0.8308(2) 0.4073(2) 0.49520(17) 0.0545(9) Uani 1 1 d . . . . .
H221 H 0.821460 0.459406 0.468183 0.065 Uiso 1 1 calc R U . . .
C222 C 0.8151(2) 0.3661(2) 0.46886(17) 0.0562(9) Uani 1 1 d . . . . .
H222 H 0.795176 0.390104 0.424082 0.067 Uiso 1 1 calc R U . . .
C223 C 0.82796(19) 0.2910(2) 0.50688(18) 0.0522(8) Uani 1 1 d . . . . .
H223 H 0.817701 0.263185 0.487783 0.063 Uiso 1 1 calc R U . . .
C224 C 0.85585(17) 0.25471(18) 0.57302(16) 0.0428(7) Uani 1 1 d . . . . .
C225 C 0.87719(19) 0.42233(18) 0.58581(18) 0.0509(8) Uani 1 1 d . . . . .
H225 H 0.901224 0.389265 0.631415 0.061 Uiso 1 1 calc R U . . .
C226 C 0.8131(2) 0.4750(2) 0.5966(3) 0.0730(12) Uani 1 1 d . . . . .
H22A H 0.825601 0.505483 0.612851 0.109 Uiso 1 1 calc R U . . .
H22B H 0.787806 0.506986 0.552872 0.109 Uiso 1 1 calc R U . . .
H22C H 0.784301 0.446492 0.631233 0.109 Uiso 1 1 calc R U . . .
C227 C 0.9256(2) 0.4660(2) 0.5356(2) 0.0687(11) Uani 1 1 d . . . . .
H22D H 0.966908 0.431433 0.528915 0.103 Uiso 1 1 calc R U . . .
H22E H 0.902378 0.500474 0.490978 0.103 Uiso 1 1 calc R U . . .
H22F H 0.938172 0.493911 0.554896 0.103 Uiso 1 1 calc R U . . .
C228 C 0.8693(2) 0.1716(2) 0.61383(19) 0.0569(9) Uani 1 1 d . . . . .
H228 H 0.864417 0.160085 0.663824 0.068 Uiso 1 1 calc R U . . .
C229 C 0.8182(3) 0.1419(2) 0.5985(3) 0.0756(12) Uani 1 1 d . . . . .
H22G H 0.829740 0.088005 0.626465 0.113 Uiso 1 1 calc R U . . .
H22H H 0.771974 0.164653 0.609898 0.113 Uiso 1 1 calc R U . . .
H22I H 0.820155 0.153945 0.549350 0.113 Uiso 1 1 calc R U . . .
C230 C 0.9420(3) 0.1306(3) 0.6042(4) 0.110(2) Uani 1 1 d . . . . .
H23A H 0.948697 0.077137 0.631384 0.165 Uiso 1 1 calc R U . . .
H23B H 0.949672 0.142801 0.555207 0.165 Uiso 1 1 calc R U . . .
H23C H 0.974348 0.145501 0.619896 0.165 Uiso 1 1 calc R U . . .
C231 C 0.6568(3) 0.2240(3) 0.8326(3) 0.104(2) Uani 1 1 d . . . . .
H231 H 0.669226 0.178827 0.825050 0.125 Uiso 1 1 calc R U . . .
C232 C 0.6923(4) 0.1998(4) 0.8977(3) 0.163(4) Uani 1 1 d . . . . .
H23D H 0.741812 0.188603 0.890207 0.245 Uiso 1 1 calc R U . . .
H23E H 0.677383 0.239494 0.911879 0.245 Uiso 1 1 calc R U . . .
H23F H 0.681103 0.155377 0.933926 0.245 Uiso 1 1 calc R U . . .
C233 C 0.5798(4) 0.2415(5) 0.8438(5) 0.157(3) Uani 1 1 d . . . . .
H23G H 0.556547 0.257508 0.800711 0.235 Uiso 1 1 calc R U . . .
H23H H 0.568504 0.197137 0.880050 0.235 Uiso 1 1 calc R U . . .
H23I H 0.564784 0.281254 0.858003 0.235 Uiso 1 1 calc R U . . .
C234 C 0.6608(3) 0.3902(3) 0.7462(3) 0.0861(14) Uani 1 1 d . . . . .
H234 H 0.686357 0.418380 0.705238 0.103 Uiso 1 1 calc R U . . .
C235 C 0.6831(4) 0.3967(4) 0.8038(4) 0.140(3) Uani 1 1 d . . . . .
H23J H 0.731520 0.369346 0.814097 0.209 Uiso 1 1 calc R U . . .
H23K H 0.676830 0.449030 0.790657 0.209 Uiso 1 1 calc R U . . .
H23L H 0.655749 0.376064 0.844850 0.209 Uiso 1 1 calc R U . . .
C236 C 0.5858(3) 0.4315(4) 0.7272(5) 0.153(4) Uani 1 1 d . . . . .
H23M H 0.573520 0.425616 0.688888 0.230 Uiso 1 1 calc R U . . .
H23N H 0.557324 0.411285 0.767315 0.230 Uiso 1 1 calc R U . . .
H23O H 0.578404 0.484250 0.713122 0.230 Uiso 1 1 calc R U . . .
C237 C 0.6455(2) 0.2997(3) 0.6768(3) 0.0919(16) Uani 1 1 d . . . . .
H237 H 0.594713 0.317175 0.680606 0.110 Uiso 1 1 calc R U . . .
C238 C 0.6634(4) 0.2232(5) 0.6796(5) 0.163(4) Uani 1 1 d . . . . .
H23P H 0.649460 0.188520 0.724196 0.244 Uiso 1 1 calc R U . . .
H23Q H 0.639457 0.226253 0.642159 0.244 Uiso 1 1 calc R U . . .
H23R H 0.712904 0.205571 0.674078 0.244 Uiso 1 1 calc R U . . .
C239 C 0.6668(3) 0.3552(4) 0.6075(3) 0.115(2) Uani 1 1 d . . . . .
H23S H 0.654847 0.403882 0.606803 0.173 Uiso 1 1 calc R U . . .
H23T H 0.716246 0.338281 0.601694 0.173 Uiso 1 1 calc R U . . .
H23U H 0.642798 0.358964 0.569776 0.173 Uiso 1 1 calc R U . . .
Al4 Al 0.35537(4) 0.24420(5) 0.75351(4) 0.0366(2) Uani 1 1 d . . . . .
C301 C 0.3862(2) 0.3244(2) 0.7530(2) 0.0421(9) Uani 0.776(3) 1 d . . P B 1
P301 P 0.41212(9) 0.38400(8) 0.75499(8) 0.0692(5) Uani 0.776(3) 1 d . . P B 1
O301 O 0.2672(2) 0.2677(3) 0.7543(3) 0.0411(12) Uani 0.776(3) 1 d . . P B 1
Si4 Si 0.18777(8) 0.30739(10) 0.75994(9) 0.0453(4) Uani 0.776(3) 1 d . . P B 1
C331 C 0.1505(4) 0.2366(4) 0.8315(5) 0.124(3) Uani 0.776(3) 1 d . U P B 1
H331 H 0.099761 0.256752 0.833279 0.149 Uiso 0.776(3) 1 calc R U P B 1
C332 C 0.1765(5) 0.1993(5) 0.8930(4) 0.142(4) Uani 0.776(3) 1 d . U P B 1
H33D H 0.168550 0.232229 0.914697 0.213 Uiso 0.776(3) 1 calc R U P B 1
H33E H 0.154948 0.159524 0.920709 0.213 Uiso 0.776(3) 1 calc R U P B 1
H33F H 0.225822 0.177770 0.890383 0.213 Uiso 0.776(3) 1 calc R U P B 1
C333 C 0.1707(7) 0.1682(7) 0.8053(9) 0.200(5) Uani 0.776(3) 1 d . U P B 1
H33G H 0.153613 0.189273 0.758144 0.300 Uiso 0.776(3) 1 calc R U P B 1
H33H H 0.220518 0.147355 0.806231 0.300 Uiso 0.776(3) 1 calc R U P B 1
H33I H 0.149643 0.129109 0.836558 0.300 Uiso 0.776(3) 1 calc R U P B 1
C334 C 0.1793(3) 0.3848(4) 0.7815(4) 0.079(2) Uani 0.776(3) 1 d . . P B 1
H334 H 0.212234 0.363455 0.820441 0.095 Uiso 0.776(3) 1 calc R U P B 1
C335 C 0.1117(5) 0.4183(5) 0.8069(4) 0.148(5) Uani 0.776(3) 1 d . . P B 1
H33J H 0.094657 0.378740 0.844112 0.222 Uiso 0.776(3) 1 calc R U P B 1
H33K H 0.118073 0.450898 0.824282 0.222 Uiso 0.776(3) 1 calc R U P B 1
H33L H 0.078581 0.447150 0.768613 0.222 Uiso 0.776(3) 1 calc R U P B 1
C336 C 0.2022(4) 0.4492(5) 0.7243(7) 0.148(5) Uani 0.776(3) 1 d . . P B 1
H33M H 0.246062 0.430252 0.706026 0.222 Uiso 0.776(3) 1 calc R U P B 1
H33N H 0.167860 0.477627 0.687123 0.222 Uiso 0.776(3) 1 calc R U P B 1
H33O H 0.207352 0.481375 0.742792 0.222 Uiso 0.776(3) 1 calc R U P B 1
C337 C 0.1401(4) 0.3383(8) 0.6804(5) 0.099(3) Uani 0.776(3) 1 d . . P B 1
H337 H 0.133273 0.289336 0.692245 0.119 Uiso 0.776(3) 1 calc R U P B 1
C338 C 0.0676(3) 0.3801(6) 0.6725(4) 0.0728(19) Uani 0.776(3) 1 d . . P B 1
H38D H 0.047297 0.370026 0.718250 0.109 Uiso 0.776(3) 1 calc R U P B 1
H38E H 0.063255 0.433162 0.645870 0.109 Uiso 0.776(3) 1 calc R U P B 1
H38F H 0.043834 0.364953 0.648121 0.109 Uiso 0.776(3) 1 calc R U P B 1
C339 C 0.1776(5) 0.3467(10) 0.6183(5) 0.077(2) Uani 0.776(3) 1 d . . P B 1
H39D H 0.225118 0.316359 0.629816 0.116 Uiso 0.776(3) 1 calc R U P B 1
H39E H 0.156938 0.330628 0.592289 0.116 Uiso 0.776(3) 1 calc R U P B 1
H39F H 0.176359 0.398837 0.590038 0.116 Uiso 0.776(3) 1 calc R U P B 1
P3B P 0.3166(3) 0.3424(3) 0.7604(3) 0.0649(15) Uani 0.224(3) 1 d D . P B 2
C3B C 0.2574(7) 0.2992(9) 0.7621(10) 0.047(5) Uani 0.224(3) 1 d D . P B 2
O3B O 0.2750(9) 0.2357(8) 0.7579(10) 0.035(3) Uani 0.224(3) 1 d D . P B 2
Si3B Si 0.1621(4) 0.3320(4) 0.7664(3) 0.0561(16) Uani 0.224(3) 1 d D . P B 2
C31B C 0.1401(11) 0.2639(12) 0.8542(12) 0.124(3) Uani 0.224(3) 1 d D . P B 2
H31A H 0.148926 0.275797 0.890874 0.149 Uiso 0.224(3) 1 calc R U P B 2
C32B C 0.0659(11) 0.2691(15) 0.8528(14) 0.142(4) Uani 0.224(3) 1 d D . P B 2
H32D H 0.038251 0.320260 0.840325 0.213 Uiso 0.224(3) 1 calc R U P B 2
H32E H 0.058558 0.254487 0.818586 0.213 Uiso 0.224(3) 1 calc R U P B 2
H32F H 0.052414 0.236103 0.898596 0.213 Uiso 0.224(3) 1 calc R U P B 2
C33B C 0.173(2) 0.1798(14) 0.875(3) 0.200(5) Uani 0.224(3) 1 d D . P B 2
H33P H 0.223270 0.168229 0.877589 0.300 Uiso 0.224(3) 1 calc R U P B 2
H33Q H 0.155992 0.149969 0.919706 0.300 Uiso 0.224(3) 1 calc R U P B 2
H33R H 0.162137 0.168353 0.839696 0.300 Uiso 0.224(3) 1 calc R U P B 2
C34B C 0.1379(14) 0.4258(9) 0.7646(13) 0.113(12) Uani 0.224(3) 1 d D . P B 2
H34A H 0.170815 0.419494 0.797972 0.136 Uiso 0.224(3) 1 calc R U P B 2
C35B C 0.0692(16) 0.4475(17) 0.795(2) 0.19(2) Uani 0.224(3) 1 d D . P B 2
H35D H 0.063011 0.405118 0.837668 0.284 Uiso 0.224(3) 1 calc R U P B 2
H35E H 0.066542 0.488815 0.804148 0.284 Uiso 0.224(3) 1 calc R U P B 2
H35F H 0.033211 0.462569 0.761503 0.284 Uiso 0.224(3) 1 calc R U P B 2
C36B C 0.1515(14) 0.4896(10) 0.6967(13) 0.111(10) Uani 0.224(3) 1 d D . P B 2
H36D H 0.196748 0.472742 0.679246 0.166 Uiso 0.224(3) 1 calc R U P B 2
H36E H 0.116507 0.505172 0.662390 0.166 Uiso 0.224(3) 1 calc R U P B 2
H36F H 0.149838 0.531418 0.705036 0.166 Uiso 0.224(3) 1 calc R U P B 2
C37B C 0.1245(14) 0.331(3) 0.6934(16) 0.099(3) Uani 0.224(3) 1 d D . P B 2
H37A H 0.126844 0.277854 0.708456 0.119 Uiso 0.224(3) 1 calc R U P B 2
C38B C 0.0494(12) 0.373(2) 0.6859(16) 0.0728(19) Uani 0.224(3) 1 d D . P B 2
H38G H 0.027003 0.353533 0.730895 0.109 Uiso 0.224(3) 1 calc R U P B 2
H38H H 0.044350 0.425452 0.669429 0.109 Uiso 0.224(3) 1 calc R U P B 2
H38I H 0.028044 0.366339 0.652662 0.109 Uiso 0.224(3) 1 calc R U P B 2
C39B C 0.166(2) 0.354(4) 0.628(2) 0.077(2) Uani 0.224(3) 1 d D . P B 2
H39G H 0.213790 0.323530 0.638597 0.116 Uiso 0.224(3) 1 calc R U P B 2
H39H H 0.147677 0.347074 0.593619 0.116 Uiso 0.224(3) 1 calc R U P B 2
H39I H 0.163983 0.406188 0.610386 0.116 Uiso 0.224(3) 1 calc R U P B 2
N301 N 0.40455(13) 0.15450(14) 0.82499(12) 0.0375(5) Uani 1 1 d . . . . .
N302 N 0.39839(13) 0.22599(15) 0.67837(13) 0.0404(6) Uani 1 1 d . . . . .
C302 C 0.47118(17) 0.13028(19) 0.81378(17) 0.0449(7) Uani 1 1 d . . . . .
C303 C 0.49966(18) 0.1523(2) 0.74787(18) 0.0527(9) Uani 1 1 d . . . . .
H303 H 0.548156 0.140175 0.745732 0.063 Uiso 1 1 calc R U . . .
C304 C 0.46480(18) 0.1903(2) 0.68454(17) 0.0515(8) Uani 1 1 d . . . . .
C305 C 0.51932(19) 0.0765(2) 0.87341(19) 0.0588(9) Uani 1 1 d . . . . .
H30D H 0.565799 0.064801 0.855958 0.088 Uiso 1 1 calc R U . . .
H30E H 0.518436 0.098706 0.904088 0.088 Uiso 1 1 calc R U . . .
H30F H 0.505169 0.031044 0.899132 0.088 Uiso 1 1 calc R U . . .
C306 C 0.5064(2) 0.1886(3) 0.6225(2) 0.0742(13) Uani 1 1 d . . . . .
H30G H 0.553946 0.160027 0.636874 0.111 Uiso 1 1 calc R U . . .
H30H H 0.487501 0.165456 0.602463 0.111 Uiso 1 1 calc R U . . .
H30I H 0.504966 0.239370 0.588000 0.111 Uiso 1 1 calc R U . . .
C307 C 0.37788(16) 0.11486(17) 0.89264(15) 0.0401(7) Uani 1 1 d . . . . .
C308 C 0.37328(18) 0.1381(2) 0.94366(16) 0.0484(8) Uani 1 1 d . . . . .
C309 C 0.3475(2) 0.0974(3) 1.00819(18) 0.0625(10) Uani 1 1 d . . . . .
H309 H 0.342979 0.112572 1.043484 0.075 Uiso 1 1 calc R U . . .
C310 C 0.3288(2) 0.0362(3) 1.02112(19) 0.0693(12) Uani 1 1 d . . . . .
H310 H 0.312174 0.008733 1.065519 0.083 Uiso 1 1 calc R U . . .
C311 C 0.3337(2) 0.0142(2) 0.9706(2) 0.0637(10) Uani 1 1 d . . . . .
H311 H 0.320310 -0.028496 0.980654 0.076 Uiso 1 1 calc R U . . .
C312 C 0.35777(18) 0.05282(19) 0.90491(18) 0.0497(8) Uani 1 1 d . . . . .
C313 C 0.3958(2) 0.2035(2) 0.93303(18) 0.0599(10) Uani 1 1 d . . . . .
H313 H 0.416209 0.223101 0.885852 0.072 Uiso 1 1 calc R U . . .
C314 C 0.3353(3) 0.2653(3) 0.9357(3) 0.0913(15) Uani 1 1 d . . . . .
H31B H 0.351241 0.306974 0.928686 0.137 Uiso 1 1 calc R U . . .
H31C H 0.302362 0.281709 0.899264 0.137 Uiso 1 1 calc R U . . .
H31D H 0.313204 0.246929 0.980918 0.137 Uiso 1 1 calc R U . . .
C315 C 0.4513(3) 0.1805(3) 0.9859(2) 0.0837(15) Uani 1 1 d . . . . .
H31E H 0.464858 0.224054 0.977665 0.126 Uiso 1 1 calc R U . . .
H31F H 0.433191 0.159419 1.032817 0.126 Uiso 1 1 calc R U . . .
H31G H 0.491242 0.143411 0.980856 0.126 Uiso 1 1 calc R U . . .
C316 C 0.3622(2) 0.0265(2) 0.8499(2) 0.0604(10) Uani 1 1 d . . . . .
H316 H 0.360797 0.070240 0.803741 0.073 Uiso 1 1 calc R U . . .
C317 C 0.3033(3) -0.0031(3) 0.8519(3) 0.0879(14) Uani 1 1 d . . . . .
H31H H 0.259828 0.034243 0.849156 0.132 Uiso 1 1 calc R U . . .
H31I H 0.306739 -0.014124 0.812618 0.132 Uiso 1 1 calc R U . . .
H31J H 0.305297 -0.048367 0.895168 0.132 Uiso 1 1 calc R U . . .
C318 C 0.4288(3) -0.0325(3) 0.8543(4) 0.107(2) Uani 1 1 d . . . . .
H31K H 0.467515 -0.014440 0.853062 0.161 Uiso 1 1 calc R U . . .
H31L H 0.430176 -0.077669 0.897519 0.161 Uiso 1 1 calc R U . . .
H31M H 0.431617 -0.043426 0.814969 0.161 Uiso 1 1 calc R U . . .
C319 C 0.36609(17) 0.25744(18) 0.61173(15) 0.0439(7) Uani 1 1 d . . . . .
C320 C 0.36923(19) 0.3280(2) 0.56096(17) 0.0536(9) Uani 1 1 d . . . . .
C321 C 0.3381(2) 0.3543(2) 0.49741(18) 0.0622(10) Uani 1 1 d . . . . .
H321 H 0.339406 0.401822 0.461905 0.075 Uiso 1 1 calc R U . . .
C322 C 0.3063(2) 0.3149(3) 0.4844(2) 0.0647(11) Uani 1 1 d . . . . .
H322 H 0.286533 0.334549 0.440146 0.078 Uiso 1 1 calc R U . . .
C323 C 0.3025(2) 0.2471(2) 0.5348(2) 0.0603(10) Uani 1 1 d . . . . .
H323 H 0.279448 0.220242 0.525240 0.072 Uiso 1 1 calc R U . . .
C324 C 0.33161(18) 0.2165(2) 0.59958(17) 0.0493(8) Uani 1 1 d . . . . .
C325 C 0.4017(3) 0.3757(2) 0.5727(2) 0.0706(12) Uani 1 1 d . . . . .
H325 H 0.422970 0.346239 0.619907 0.085 Uiso 1 1 calc R U . . .
C326 C 0.3474(4) 0.4443(3) 0.5715(3) 0.0995(18) Uani 1 1 d . . . . .
H32G H 0.369261 0.474849 0.579208 0.149 Uiso 1 1 calc R U . . .
H32H H 0.324171 0.473070 0.526432 0.149 Uiso 1 1 calc R U . . .
H32I H 0.313971 0.429052 0.608013 0.149 Uiso 1 1 calc R U . . .
C327 C 0.4597(4) 0.3968(4) 0.5194(3) 0.123(3) Uani 1 1 d . . . . .
H32J H 0.479768 0.427798 0.528474 0.185 Uiso 1 1 calc R U . . .
H32K H 0.495191 0.351622 0.523875 0.185 Uiso 1 1 calc R U . . .
H32L H 0.440579 0.424253 0.472465 0.185 Uiso 1 1 calc R U . . .
C328 C 0.3245(2) 0.1417(2) 0.65482(19) 0.0545(9) Uani 1 1 d . . . . .
H328 H 0.334008 0.137693 0.700283 0.065 Uiso 1 1 calc R U . . .
C329 C 0.2545(3) 0.1342(4) 0.6589(4) 0.149(4) Uani 1 1 d . . . . .
H32M H 0.221297 0.175688 0.664406 0.223 Uiso 1 1 calc R U . . .
H32N H 0.244229 0.134542 0.616291 0.223 Uiso 1 1 calc R U . . .
H32O H 0.251789 0.087457 0.698538 0.223 Uiso 1 1 calc R U . . .
C330 C 0.3766(5) 0.0798(3) 0.6464(4) 0.183(5) Uani 1 1 d . . . . .
H33S H 0.422179 0.086239 0.643857 0.274 Uiso 1 1 calc R U . . .
H33T H 0.374800 0.032665 0.685953 0.274 Uiso 1 1 calc R U . . .
H33V H 0.367239 0.079750 0.603706 0.274 Uiso 1 1 calc R U . . .


_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
Al1 O1 1.788(2) . ?
Al1 N2 1.867(3) . ?
Al1 N1 1.884(3) . ?
Al1 C1 2.292(3) . ?
Al1 P1 2.3086(15) . ?
P1 C1 1.735(3) . ?
C1 O1 1.381(4) . ?
C1 Si1 1.886(3) . ?
Si1 C31 1.884(3) . ?
Si1 C34 1.890(3) . ?
Si1 C37 1.893(4) . ?
C31 C32 1.530(5) . ?
C31 C33 1.533(6) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.526(5) . ?
C34 C36 1.538(5) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.520(5) . ?
C37 C38 1.521(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N1 C2 1.341(4) . ?
N1 C7 1.449(4) . ?
N2 C4 1.334(4) . ?
N2 C19 1.455(4) . ?
C2 C3 1.384(5) . ?
C2 C5 1.508(5) . ?
C3 C4 1.396(5) . ?
C3 H3 0.9500 . ?
C4 C6 1.507(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.403(5) . ?
C7 C8 1.407(4) . ?
C8 C9 1.391(4) . ?
C8 C13 1.518(5) . ?
C9 C10 1.377(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(5) . ?
C11 H11 0.9500 . ?
C12 C16 1.518(5) . ?
C13 C14 1.530(5) . ?
C13 C15 1.533(5) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.519(6) . ?
C16 C18 1.551(6) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.402(5) . ?
C19 C20 1.411(4) . ?
C20 C21 1.390(5) . ?
C20 C25 1.512(5) . ?
C21 C22 1.377(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(5) . ?
C23 H23 0.9500 . ?
C24 C28 1.532(5) . ?
C25 C26 1.508(6) . ?
C25 C27 1.527(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.514(7) . ?
C28 C29 1.521(6) . ?
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 . ?
Al2 O101 1.789(3) . ?
Al2 N102 1.872(3) . ?
Al2 N101 1.885(3) . ?
Al2 C101 2.312(4) . ?
Al2 P101 2.3122(16) . ?
P101 C101 1.728(4) . ?
C101 O101 1.393(4) . ?
C101 Si2 1.883(4) . ?
Al2A O1A 1.790(16) . ?
Al2A N101 1.926(11) . ?
Al2A N102 2.000(11) . ?
Al2A P1A 2.297(12) . ?
Al2A C1A 2.302(18) . ?
P1A C1A 1.758(18) . ?
C1A O1A 1.392(18) . ?
C1A Si2 1.88(2) . ?
Si2 C131 1.873(4) . ?
Si2 C134 1.881(5) . ?
Si2 C137 1.896(5) . ?
N101 C102 1.334(4) . ?
N101 C107 1.460(4) . ?
N102 C104 1.332(4) . ?
N102 C119 1.457(4) . ?
C102 C103 1.390(5) . ?
C102 C105 1.498(5) . ?
C103 C104 1.395(5) . ?
C103 H103 0.9500 . ?
C104 C106 1.499(5) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C107 C112 1.390(5) . ?
C107 C108 1.393(5) . ?
C108 C109 1.395(5) . ?
C108 C113 1.522(5) . ?
C109 C110 1.372(5) . ?
C109 H109 0.9500 . ?
C110 C111 1.363(5) . ?
C110 H110 0.9500 . ?
C111 C112 1.393(5) . ?
C111 H111 0.9500 . ?
C112 C116 1.518(5) . ?
C113 C114 1.505(7) . ?
C113 C115 1.530(6) . ?
C113 H113 1.0000 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 C117 1.531(7) . ?
C116 C118 1.544(7) . ?
C116 H116 1.0000 . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C119 C124 1.387(5) . ?
C119 C120 1.401(5) . ?
C120 C121 1.389(5) . ?
C120 C125 1.525(5) . ?
C121 C122 1.366(5) . ?
C121 H121 0.9500 . ?
C122 C123 1.377(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.400(5) . ?
C123 H123 0.9500 . ?
C124 C128 1.524(5) . ?
C125 C127 1.512(8) . ?
C125 C126 1.527(7) . ?
C125 H125 1.0000 . ?
C126 H12A 0.9800 . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
C128 C130 1.516(7) . ?
C128 C129 1.543(7) . ?
C128 H128 1.0000 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 C132 1.529(7) . ?
C131 C133 1.535(7) . ?
C131 H131 1.0000 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 C136 1.532(7) . ?
C134 C135 1.541(7) . ?
C134 H134 1.0000 . ?
C135 H13J 0.9800 . ?
C135 H13K 0.9800 . ?
C135 H13L 0.9800 . ?
C136 H13M 0.9800 . ?
C136 H13N 0.9800 . ?
C136 H13O 0.9800 . ?
C137 C138 1.527(7) . ?
C137 C139 1.538(7) . ?
C137 H137 1.0000 . ?
C138 H13P 0.9800 . ?
C138 H13Q 0.9800 . ?
C138 H13R 0.9800 . ?
C139 H13S 0.9800 . ?
C139 H13T 0.9800 . ?
C139 H13U 0.9800 . ?
Al3 O201 1.703(3) . ?
Al3 N201 1.886(3) . ?
Al3 N202 1.892(2) . ?
Al3 C201 1.980(4) . ?
C201 P201 1.543(4) . ?
O201 Si3 1.624(3) . ?
Si3 C234 1.859(5) . ?
Si3 C231 1.887(5) . ?
Si3 C237 1.889(5) . ?
N201 C202 1.334(4) . ?
N201 C207 1.460(4) . ?
N202 C204 1.336(4) . ?
N202 C219 1.451(4) . ?
C202 C203 1.396(4) . ?
C202 C205 1.503(5) . ?
C203 C204 1.397(4) . ?
C203 H203 0.9500 . ?
C204 C206 1.506(4) . ?
C205 H20A 0.9800 . ?
C205 H20B 0.9800 . ?
C205 H20C 0.9800 . ?
C206 H20D 0.9800 . ?
C206 H20E 0.9800 . ?
C206 H20F 0.9800 . ?
C207 C208 1.393(5) . ?
C207 C212 1.404(5) . ?
C208 C209 1.406(5) . ?
C208 C213 1.513(6) . ?
C209 C210 1.357(6) . ?
C209 H209 0.9500 . ?
C210 C211 1.380(6) . ?
C210 H210 0.9500 . ?
C211 C212 1.395(5) . ?
C211 H211 0.9500 . ?
C212 C216 1.518(5) . ?
C213 C214 1.498(8) . ?
C213 C215 1.551(7) . ?
C213 H213 1.0000 . ?
C214 H21A 0.9800 . ?
C214 H21B 0.9800 . ?
C214 H21C 0.9800 . ?
C215 H21D 0.9800 . ?
C215 H21E 0.9800 . ?
C215 H21F 0.9800 . ?
C216 C218 1.501(7) . ?
C216 C217 1.529(6) . ?
C216 H216 1.0000 . ?
C217 H21G 0.9800 . ?
C217 H21H 0.9800 . ?
C217 H21I 0.9800 . ?
C218 H21J 0.9800 . ?
C218 H21K 0.9800 . ?
C218 H21L 0.9800 . ?
C219 C220 1.399(4) . ?
C219 C224 1.410(4) . ?
C220 C221 1.394(5) . ?
C220 C225 1.517(5) . ?
C221 C222 1.381(5) . ?
C221 H221 0.9500 . ?
C222 C223 1.369(5) . ?
C222 H222 0.9500 . ?
C223 C224 1.390(5) . ?
C223 H223 0.9500 . ?
C224 C228 1.512(5) . ?
C225 C226 1.512(6) . ?
C225 C227 1.543(5) . ?
C225 H225 1.0000 . ?
C226 H22A 0.9800 . ?
C226 H22B 0.9800 . ?
C226 H22C 0.9800 . ?
C227 H22D 0.9800 . ?
C227 H22E 0.9800 . ?
C227 H22F 0.9800 . ?
C228 C230 1.519(7) . ?
C228 C229 1.528(6) . ?
C228 H228 1.0000 . ?
C229 H22G 0.9800 . ?
C229 H22H 0.9800 . ?
C229 H22I 0.9800 . ?
C230 H23A 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
C231 C232 1.482(11) . ?
C231 C233 1.523(9) . ?
C231 H231 1.0000 . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C232 H23F 0.9800 . ?
C233 H23G 0.9800 . ?
C233 H23H 0.9800 . ?
C233 H23I 0.9800 . ?
C234 C235 1.477(8) . ?
C234 C236 1.523(8) . ?
C234 H234 1.0000 . ?
C235 H23J 0.9800 . ?
C235 H23K 0.9800 . ?
C235 H23L 0.9800 . ?
C236 H23M 0.9800 . ?
C236 H23N 0.9800 . ?
C236 H23O 0.9800 . ?
C237 C238 1.527(9) . ?
C237 C239 1.532(8) . ?
C237 H237 1.0000 . ?
C238 H23P 0.9800 . ?
C238 H23Q 0.9800 . ?
C238 H23R 0.9800 . ?
C239 H23S 0.9800 . ?
C239 H23T 0.9800 . ?
C239 H23U 0.9800 . ?
Al4 O3B 1.704(17) . ?
Al4 O301 1.724(5) . ?
Al4 N301 1.887(3) . ?
Al4 N302 1.899(3) . ?
Al4 C301 1.993(4) . ?
Al4 C3B 2.023(15) . ?
Al4 P3B 2.061(5) . ?
C301 P301 1.543(4) . ?
O301 Si4 1.607(5) . ?
Si4 C337 1.853(7) . ?
Si4 C331 1.868(7) . ?
Si4 C334 1.869(7) . ?
C331 C332 1.292(13) . ?
C331 C333 1.718(17) . ?
C331 H331 1.0000 . ?
C332 H33D 0.9800 . ?
C332 H33E 0.9800 . ?
C332 H33F 0.9800 . ?
C333 H33G 0.9800 . ?
C333 H33H 0.9800 . ?
C333 H33I 0.9800 . ?
C334 C335 1.511(9) . ?
C334 C336 1.517(12) . ?
C334 H334 1.0000 . ?
C335 H33J 0.9800 . ?
C335 H33K 0.9800 . ?
C335 H33L 0.9800 . ?
C336 H33M 0.9800 . ?
C336 H33N 0.9800 . ?
C336 H33O 0.9800 . ?
C337 C339 1.427(9) . ?
C337 C338 1.465(9) . ?
C337 H337 1.0000 . ?
C338 H38D 0.9800 . ?
C338 H38E 0.9800 . ?
C338 H38F 0.9800 . ?
C339 H39D 0.9800 . ?
C339 H39E 0.9800 . ?
C339 H39F 0.9800 . ?
P3B C3B 1.730(13) . ?
C3B O3B 1.329(14) . ?
C3B Si3B 1.871(14) . ?
Si3B C34B 1.883(15) . ?
Si3B C31B 1.885(16) . ?
Si3B C37B 1.885(17) . ?
C31B C32B 1.501(19) . ?
C31B C33B 1.56(2) . ?
C31B H31A 1.0000 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33P 0.9800 . ?
C33B H33Q 0.9800 . ?
C33B H33R 0.9800 . ?
C34B C35B 1.503(18) . ?
C34B C36B 1.537(17) . ?
C34B H34A 1.0000 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B C39B 1.51(2) . ?
C37B C38B 1.51(2) . ?
C37B H37A 1.0000 . ?
C38B H38G 0.9800 . ?
C38B H38H 0.9800 . ?
C38B H38I 0.9800 . ?
C39B H39G 0.9800 . ?
C39B H39H 0.9800 . ?
C39B H39I 0.9800 . ?
N301 C302 1.337(4) . ?
N301 C307 1.448(4) . ?
N302 C304 1.330(4) . ?
N302 C319 1.448(4) . ?
C302 C303 1.394(5) . ?
C302 C305 1.500(5) . ?
C303 C304 1.399(5) . ?
C303 H303 0.9500 . ?
C304 C306 1.508(5) . ?
C305 H30D 0.9800 . ?
C305 H30E 0.9800 . ?
C305 H30F 0.9800 . ?
C306 H30G 0.9800 . ?
C306 H30H 0.9800 . ?
C306 H30I 0.9800 . ?
C307 C308 1.399(5) . ?
C307 C312 1.402(5) . ?
C308 C309 1.399(5) . ?
C308 C313 1.510(5) . ?
C309 C310 1.365(6) . ?
C309 H309 0.9500 . ?
C310 C311 1.369(6) . ?
C310 H310 0.9500 . ?
C311 C312 1.392(5) . ?
C311 H311 0.9500 . ?
C312 C316 1.528(5) . ?
C313 C314 1.520(6) . ?
C313 C315 1.541(6) . ?
C313 H313 1.0000 . ?
C314 H31B 0.9800 . ?
C314 H31C 0.9800 . ?
C314 H31D 0.9800 . ?
C315 H31E 0.9800 . ?
C315 H31F 0.9800 . ?
C315 H31G 0.9800 . ?
C316 C317 1.519(6) . ?
C316 C318 1.521(7) . ?
C316 H316 1.0000 . ?
C317 H31H 0.9800 . ?
C317 H31I 0.9800 . ?
C317 H31J 0.9800 . ?
C318 H31K 0.9800 . ?
C318 H31L 0.9800 . ?
C318 H31M 0.9800 . ?
C319 C320 1.404(5) . ?
C319 C324 1.412(5) . ?
C320 C321 1.398(5) . ?
C320 C325 1.505(6) . ?
C321 C322 1.355(6) . ?
C321 H321 0.9500 . ?
C322 C323 1.366(6) . ?
C322 H322 0.9500 . ?
C323 C324 1.388(5) . ?
C323 H323 0.9500 . ?
C324 C328 1.521(5) . ?
C325 C326 1.528(7) . ?
C325 C327 1.563(6) . ?
C325 H325 1.0000 . ?
C326 H32G 0.9800 . ?
C326 H32H 0.9800 . ?
C326 H32I 0.9800 . ?
C327 H32J 0.9800 . ?
C327 H32K 0.9800 . ?
C327 H32L 0.9800 . ?
C328 C329 1.484(7) . ?
C328 C330 1.486(7) . ?
C328 H328 1.0000 . ?
C329 H32M 0.9800 . ?
C329 H32N 0.9800 . ?
C329 H32O 0.9800 . ?
C330 H33S 0.9800 . ?
C330 H33T 0.9800 . ?
C330 H33V 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
O1 Al1 N2 113.51(11) . . ?
O1 Al1 N1 113.95(11) . . ?
N2 Al1 N1 97.75(11) . . ?
O1 Al1 C1 37.03(10) . . ?
N2 Al1 C1 129.41(11) . . ?
N1 Al1 C1 129.36(11) . . ?
O1 Al1 P1 81.32(8) . . ?
N2 Al1 P1 124.18(9) . . ?
N1 Al1 P1 126.00(9) . . ?
C1 Al1 P1 44.31(8) . . ?
C1 P1 Al1 67.34(10) . . ?
O1 C1 P1 119.6(2) . . ?
O1 C1 Si1 114.0(2) . . ?
P1 C1 Si1 126.21(17) . . ?
O1 C1 Al1 51.24(13) . . ?
P1 C1 Al1 68.36(11) . . ?
Si1 C1 Al1 164.25(16) . . ?
C1 O1 Al1 91.73(17) . . ?
C31 Si1 C1 105.18(14) . . ?
C31 Si1 C34 108.80(16) . . ?
C1 Si1 C34 107.96(14) . . ?
C31 Si1 C37 110.48(17) . . ?
C1 Si1 C37 108.12(15) . . ?
C34 Si1 C37 115.75(16) . . ?
C32 C31 C33 109.7(3) . . ?
C32 C31 Si1 111.3(3) . . ?
C33 C31 Si1 112.6(3) . . ?
C32 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
Si1 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 109.8(3) . . ?
C35 C34 Si1 114.3(2) . . ?
C36 C34 Si1 113.7(3) . . ?
C35 C34 H34 106.1 . . ?
C36 C34 H34 106.1 . . ?
Si1 C34 H34 106.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 111.4(3) . . ?
C39 C37 Si1 113.8(3) . . ?
C38 C37 Si1 113.4(3) . . ?
C39 C37 H37 105.8 . . ?
C38 C37 H37 105.8 . . ?
Si1 C37 H37 105.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C2 N1 C7 120.5(2) . . ?
C2 N1 Al1 122.1(2) . . ?
C7 N1 Al1 117.30(19) . . ?
C4 N2 C19 121.1(3) . . ?
C4 N2 Al1 122.0(2) . . ?
C19 N2 Al1 116.88(19) . . ?
N1 C2 C3 122.3(3) . . ?
N1 C2 C5 119.5(3) . . ?
C3 C2 C5 118.2(3) . . ?
C2 C3 C4 127.9(3) . . ?
C2 C3 H3 116.0 . . ?
C4 C3 H3 116.0 . . ?
N2 C4 C3 123.2(3) . . ?
N2 C4 C6 120.4(3) . . ?
C3 C4 C6 116.4(3) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 121.7(3) . . ?
C12 C7 N1 118.2(3) . . ?
C8 C7 N1 119.9(3) . . ?
C9 C8 C7 117.1(3) . . ?
C9 C8 C13 118.8(3) . . ?
C7 C8 C13 124.0(3) . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 118.4(3) . . ?
C11 C12 C16 118.5(3) . . ?
C7 C12 C16 123.1(3) . . ?
C8 C13 C14 112.8(3) . . ?
C8 C13 C15 110.1(3) . . ?
C14 C13 C15 109.3(3) . . ?
C8 C13 H13 108.2 . . ?
C14 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 112.6(3) . . ?
C12 C16 C18 109.9(3) . . ?
C17 C16 C18 111.0(4) . . ?
C12 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.9(3) . . ?
C24 C19 N2 119.7(3) . . ?
C20 C19 N2 119.3(3) . . ?
C21 C20 C19 118.0(3) . . ?
C21 C20 C25 118.3(3) . . ?
C19 C20 C25 123.7(3) . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 121.7(4) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C19 118.3(3) . . ?
C23 C24 C28 119.3(3) . . ?
C19 C24 C28 122.4(3) . . ?
C26 C25 C20 113.8(4) . . ?
C26 C25 C27 109.1(3) . . ?
C20 C25 C27 111.6(3) . . ?
C26 C25 H25 107.4 . . ?
C20 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 109.0(4) . . ?
C30 C28 C24 110.5(4) . . ?
C29 C28 C24 112.1(4) . . ?
C30 C28 H28 108.4 . . ?
C29 C28 H28 108.4 . . ?
C24 C28 H28 108.4 . . ?
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 . . ?
O101 Al2 N102 113.72(13) . . ?
O101 Al2 N101 114.20(12) . . ?
N102 Al2 N101 96.49(12) . . ?
O101 Al2 C101 37.03(11) . . ?
N102 Al2 C101 129.49(13) . . ?
N101 Al2 C101 130.41(12) . . ?
O101 Al2 P101 80.91(9) . . ?
N102 Al2 P101 125.19(10) . . ?
N101 Al2 P101 126.46(9) . . ?
C101 Al2 P101 43.88(9) . . ?
C101 P101 Al2 68.04(13) . . ?
O101 C101 P101 118.7(3) . . ?
O101 C101 Si2 113.7(2) . . ?
P101 C101 Si2 127.6(2) . . ?
O101 C101 Al2 50.64(15) . . ?
P101 C101 Al2 68.07(13) . . ?
Si2 C101 Al2 164.18(19) . . ?
C101 O101 Al2 92.3(2) . . ?
O1A Al2A N101 95.5(9) . . ?
O1A Al2A N102 102.8(9) . . ?
N101 Al2A N102 91.1(4) . . ?
O1A Al2A P1A 80.9(7) . . ?
N101 Al2A P1A 132.6(6) . . ?
N102 Al2A P1A 136.1(6) . . ?
O1A Al2A C1A 37.2(6) . . ?
N101 Al2A C1A 124.7(11) . . ?
N102 Al2A C1A 119.5(12) . . ?
P1A Al2A C1A 45.0(5) . . ?
C1A P1A Al2A 67.7(7) . . ?
O1A C1A P1A 116.1(14) . . ?
O1A C1A Si2 137.0(18) . . ?
P1A C1A Si2 102.8(11) . . ?
O1A C1A Al2A 51.0(8) . . ?
P1A C1A Al2A 67.4(7) . . ?
Si2 C1A Al2A 169.7(14) . . ?
C1A O1A Al2A 91.8(11) . . ?
C131 Si2 C1A 101.3(13) . . ?
C131 Si2 C134 109.0(2) . . ?
C1A Si2 C134 125.8(6) . . ?
C131 Si2 C101 107.64(17) . . ?
C134 Si2 C101 108.7(2) . . ?
C131 Si2 C137 108.8(2) . . ?
C1A Si2 C137 94.0(11) . . ?
C134 Si2 C137 116.0(3) . . ?
C101 Si2 C137 106.40(19) . . ?
C102 N101 C107 120.1(3) . . ?
C102 N101 Al2 123.7(2) . . ?
C107 N101 Al2 116.13(19) . . ?
C102 N101 Al2A 123.5(4) . . ?
C107 N101 Al2A 107.3(4) . . ?
C104 N102 C119 121.0(3) . . ?
C104 N102 Al2 123.3(2) . . ?
C119 N102 Al2 115.7(2) . . ?
C104 N102 Al2A 120.2(4) . . ?
C119 N102 Al2A 111.1(4) . . ?
N101 C102 C103 121.9(3) . . ?
N101 C102 C105 120.8(3) . . ?
C103 C102 C105 117.3(3) . . ?
C102 C103 C104 127.6(3) . . ?
C102 C103 H103 116.2 . . ?
C104 C103 H103 116.2 . . ?
N102 C104 C103 123.0(3) . . ?
N102 C104 C106 120.0(3) . . ?
C103 C104 C106 117.0(3) . . ?
C102 C105 H10A 109.5 . . ?
C102 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C102 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C104 C106 H10D 109.5 . . ?
C104 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C104 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C112 C107 C108 122.5(3) . . ?
C112 C107 N101 118.8(3) . . ?
C108 C107 N101 118.6(3) . . ?
C107 C108 C109 116.8(3) . . ?
C107 C108 C113 124.1(3) . . ?
C109 C108 C113 119.0(3) . . ?
C110 C109 C108 121.4(3) . . ?
C110 C109 H109 119.3 . . ?
C108 C109 H109 119.3 . . ?
C111 C110 C109 120.7(3) . . ?
C111 C110 H110 119.6 . . ?
C109 C110 H110 119.6 . . ?
C110 C111 C112 120.5(3) . . ?
C110 C111 H111 119.7 . . ?
C112 C111 H111 119.7 . . ?
C107 C112 C111 118.0(3) . . ?
C107 C112 C116 122.5(3) . . ?
C111 C112 C116 119.5(3) . . ?
C114 C113 C108 113.5(3) . . ?
C114 C113 C115 108.2(4) . . ?
C108 C113 C115 110.6(4) . . ?
C114 C113 H113 108.1 . . ?
C108 C113 H113 108.1 . . ?
C115 C113 H113 108.1 . . ?
C113 C114 H11A 109.5 . . ?
C113 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C113 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C113 C115 H11D 109.5 . . ?
C113 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C113 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C112 C116 C117 111.8(4) . . ?
C112 C116 C118 110.1(4) . . ?
C117 C116 C118 111.7(4) . . ?
C112 C116 H116 107.7 . . ?
C117 C116 H116 107.7 . . ?
C118 C116 H116 107.7 . . ?
C116 C117 H11G 109.5 . . ?
C116 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C116 C118 H11J 109.5 . . ?
C116 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C116 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C124 C119 C120 121.8(3) . . ?
C124 C119 N102 119.1(3) . . ?
C120 C119 N102 119.0(3) . . ?
C121 C120 C119 117.8(3) . . ?
C121 C120 C125 119.2(3) . . ?
C119 C120 C125 123.1(3) . . ?
C122 C121 C120 121.7(3) . . ?
C122 C121 H121 119.2 . . ?
C120 C121 H121 119.2 . . ?
C121 C122 C123 119.8(3) . . ?
C121 C122 H122 120.1 . . ?
C123 C122 H122 120.1 . . ?
C122 C123 C124 121.1(4) . . ?
C122 C123 H123 119.5 . . ?
C124 C123 H123 119.5 . . ?
C119 C124 C123 117.9(3) . . ?
C119 C124 C128 123.2(3) . . ?
C123 C124 C128 119.0(3) . . ?
C127 C125 C120 112.4(4) . . ?
C127 C125 C126 108.0(4) . . ?
C120 C125 C126 113.2(4) . . ?
C127 C125 H125 107.7 . . ?
C120 C125 H125 107.7 . . ?
C126 C125 H125 107.7 . . ?
C125 C126 H12A 109.5 . . ?
C125 C126 H12B 109.5 . . ?
H12A C126 H12B 109.5 . . ?
C125 C126 H12C 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C125 C127 H12D 109.5 . . ?
C125 C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
C125 C127 H12F 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C130 C128 C124 110.2(3) . . ?
C130 C128 C129 110.5(4) . . ?
C124 C128 C129 111.3(4) . . ?
C130 C128 H128 108.3 . . ?
C124 C128 H128 108.3 . . ?
C129 C128 H128 108.3 . . ?
C128 C129 H12G 109.5 . . ?
C128 C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C128 C129 H12I 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
C128 C130 H13A 109.5 . . ?
C128 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C132 C131 C133 109.2(4) . . ?
C132 C131 Si2 111.1(3) . . ?
C133 C131 Si2 113.7(3) . . ?
C132 C131 H131 107.5 . . ?
C133 C131 H131 107.5 . . ?
Si2 C131 H131 107.5 . . ?
C131 C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C131 C133 H13G 109.5 . . ?
C131 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C131 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C136 C134 C135 110.4(4) . . ?
C136 C134 Si2 112.8(4) . . ?
C135 C134 Si2 114.5(4) . . ?
C136 C134 H134 106.2 . . ?
C135 C134 H134 106.2 . . ?
Si2 C134 H134 106.2 . . ?
C134 C135 H13J 109.5 . . ?
C134 C135 H13K 109.5 . . ?
H13J C135 H13K 109.5 . . ?
C134 C135 H13L 109.5 . . ?
H13J C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
C134 C136 H13M 109.5 . . ?
C134 C136 H13N 109.5 . . ?
H13M C136 H13N 109.5 . . ?
C134 C136 H13O 109.5 . . ?
H13M C136 H13O 109.5 . . ?
H13N C136 H13O 109.5 . . ?
C138 C137 C139 112.6(5) . . ?
C138 C137 Si2 113.6(4) . . ?
C139 C137 Si2 112.7(4) . . ?
C138 C137 H137 105.7 . . ?
C139 C137 H137 105.7 . . ?
Si2 C137 H137 105.7 . . ?
C137 C138 H13P 109.5 . . ?
C137 C138 H13Q 109.5 . . ?
H13P C138 H13Q 109.5 . . ?
C137 C138 H13R 109.5 . . ?
H13P C138 H13R 109.5 . . ?
H13Q C138 H13R 109.5 . . ?
C137 C139 H13S 109.5 . . ?
C137 C139 H13T 109.5 . . ?
H13S C139 H13T 109.5 . . ?
C137 C139 H13U 109.5 . . ?
H13S C139 H13U 109.5 . . ?
H13T C139 H13U 109.5 . . ?
O201 Al3 N201 116.07(12) . . ?
O201 Al3 N202 115.55(12) . . ?
N201 Al3 N202 97.27(11) . . ?
O201 Al3 C201 114.36(15) . . ?
N201 Al3 C201 105.03(15) . . ?
N202 Al3 C201 106.69(14) . . ?
P201 C201 Al3 176.9(3) . . ?
Si3 O201 Al3 161.11(18) . . ?
O201 Si3 C234 110.06(19) . . ?
O201 Si3 C231 107.4(2) . . ?
C234 Si3 C231 115.0(3) . . ?
O201 Si3 C237 108.45(19) . . ?
C234 Si3 C237 109.5(3) . . ?
C231 Si3 C237 106.2(3) . . ?
C202 N201 C207 118.4(3) . . ?
C202 N201 Al3 117.1(2) . . ?
C207 N201 Al3 124.1(2) . . ?
C204 N202 C219 118.0(2) . . ?
C204 N202 Al3 116.58(19) . . ?
C219 N202 Al3 124.80(19) . . ?
N201 C202 C203 122.8(3) . . ?
N201 C202 C205 120.9(3) . . ?
C203 C202 C205 116.2(3) . . ?
C202 C203 C204 127.6(3) . . ?
C202 C203 H203 116.2 . . ?
C204 C203 H203 116.2 . . ?
N202 C204 C203 122.4(3) . . ?
N202 C204 C206 120.8(3) . . ?
C203 C204 C206 116.9(3) . . ?
C202 C205 H20A 109.5 . . ?
C202 C205 H20B 109.5 . . ?
H20A C205 H20B 109.5 . . ?
C202 C205 H20C 109.5 . . ?
H20A C205 H20C 109.5 . . ?
H20B C205 H20C 109.5 . . ?
C204 C206 H20D 109.5 . . ?
C204 C206 H20E 109.5 . . ?
H20D C206 H20E 109.5 . . ?
C204 C206 H20F 109.5 . . ?
H20D C206 H20F 109.5 . . ?
H20E C206 H20F 109.5 . . ?
C208 C207 C212 122.0(3) . . ?
C208 C207 N201 119.5(3) . . ?
C212 C207 N201 118.5(3) . . ?
C207 C208 C209 117.2(4) . . ?
C207 C208 C213 124.3(3) . . ?
C209 C208 C213 118.5(3) . . ?
C210 C209 C208 121.5(4) . . ?
C210 C209 H209 119.2 . . ?
C208 C209 H209 119.2 . . ?
C209 C210 C211 120.7(4) . . ?
C209 C210 H210 119.6 . . ?
C211 C210 H210 119.6 . . ?
C210 C211 C212 120.4(4) . . ?
C210 C211 H211 119.8 . . ?
C212 C211 H211 119.8 . . ?
C211 C212 C207 118.0(3) . . ?
C211 C212 C216 119.6(3) . . ?
C207 C212 C216 122.4(3) . . ?
C214 C213 C208 110.5(5) . . ?
C214 C213 C215 111.0(4) . . ?
C208 C213 C215 111.6(4) . . ?
C214 C213 H213 107.9 . . ?
C208 C213 H213 107.9 . . ?
C215 C213 H213 107.9 . . ?
C213 C214 H21A 109.5 . . ?
C213 C214 H21B 109.5 . . ?
H21A C214 H21B 109.5 . . ?
C213 C214 H21C 109.5 . . ?
H21A C214 H21C 109.5 . . ?
H21B C214 H21C 109.5 . . ?
C213 C215 H21D 109.5 . . ?
C213 C215 H21E 109.5 . . ?
H21D C215 H21E 109.5 . . ?
C213 C215 H21F 109.5 . . ?
H21D C215 H21F 109.5 . . ?
H21E C215 H21F 109.5 . . ?
C218 C216 C212 112.4(4) . . ?
C218 C216 C217 110.3(4) . . ?
C212 C216 C217 113.8(3) . . ?
C218 C216 H216 106.6 . . ?
C212 C216 H216 106.6 . . ?
C217 C216 H216 106.6 . . ?
C216 C217 H21G 109.5 . . ?
C216 C217 H21H 109.5 . . ?
H21G C217 H21H 109.5 . . ?
C216 C217 H21I 109.5 . . ?
H21G C217 H21I 109.5 . . ?
H21H C217 H21I 109.5 . . ?
C216 C218 H21J 109.5 . . ?
C216 C218 H21K 109.5 . . ?
H21J C218 H21K 109.5 . . ?
C216 C218 H21L 109.5 . . ?
H21J C218 H21L 109.5 . . ?
H21K C218 H21L 109.5 . . ?
C220 C219 C224 121.5(3) . . ?
C220 C219 N202 119.4(3) . . ?
C224 C219 N202 119.1(3) . . ?
C221 C220 C219 117.6(3) . . ?
C221 C220 C225 118.5(3) . . ?
C219 C220 C225 123.9(3) . . ?
C222 C221 C220 121.3(3) . . ?
C222 C221 H221 119.3 . . ?
C220 C221 H221 119.3 . . ?
C223 C222 C221 120.4(3) . . ?
C223 C222 H222 119.8 . . ?
C221 C222 H222 119.8 . . ?
C222 C223 C224 120.9(3) . . ?
C222 C223 H223 119.5 . . ?
C224 C223 H223 119.5 . . ?
C223 C224 C219 118.2(3) . . ?
C223 C224 C228 119.7(3) . . ?
C219 C224 C228 122.1(3) . . ?
C226 C225 C220 111.3(3) . . ?
C226 C225 C227 110.1(3) . . ?
C220 C225 C227 111.5(3) . . ?
C226 C225 H225 107.9 . . ?
C220 C225 H225 107.9 . . ?
C227 C225 H225 107.9 . . ?
C225 C226 H22A 109.5 . . ?
C225 C226 H22B 109.5 . . ?
H22A C226 H22B 109.5 . . ?
C225 C226 H22C 109.5 . . ?
H22A C226 H22C 109.5 . . ?
H22B C226 H22C 109.5 . . ?
C225 C227 H22D 109.5 . . ?
C225 C227 H22E 109.5 . . ?
H22D C227 H22E 109.5 . . ?
C225 C227 H22F 109.5 . . ?
H22D C227 H22F 109.5 . . ?
H22E C227 H22F 109.5 . . ?
C224 C228 C230 111.9(4) . . ?
C224 C228 C229 113.5(3) . . ?
C230 C228 C229 110.2(4) . . ?
C224 C228 H228 107.0 . . ?
C230 C228 H228 107.0 . . ?
C229 C228 H228 107.0 . . ?
C228 C229 H22G 109.5 . . ?
C228 C229 H22H 109.5 . . ?
H22G C229 H22H 109.5 . . ?
C228 C229 H22I 109.5 . . ?
H22G C229 H22I 109.5 . . ?
H22H C229 H22I 109.5 . . ?
C228 C230 H23A 109.5 . . ?
C228 C230 H23B 109.5 . . ?
H23A C230 H23B 109.5 . . ?
C228 C230 H23C 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C232 C231 C233 109.7(6) . . ?
C232 C231 Si3 116.5(5) . . ?
C233 C231 Si3 114.7(5) . . ?
C232 C231 H231 104.9 . . ?
C233 C231 H231 104.9 . . ?
Si3 C231 H231 104.9 . . ?
C231 C232 H23D 109.5 . . ?
C231 C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
C231 C232 H23F 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
C231 C233 H23G 109.5 . . ?
C231 C233 H23H 109.5 . . ?
H23G C233 H23H 109.5 . . ?
C231 C233 H23I 109.5 . . ?
H23G C233 H23I 109.5 . . ?
H23H C233 H23I 109.5 . . ?
C235 C234 C236 112.5(5) . . ?
C235 C234 Si3 116.9(5) . . ?
C236 C234 Si3 112.8(4) . . ?
C235 C234 H234 104.3 . . ?
C236 C234 H234 104.3 . . ?
Si3 C234 H234 104.3 . . ?
C234 C235 H23J 109.5 . . ?
C234 C235 H23K 109.5 . . ?
H23J C235 H23K 109.5 . . ?
C234 C235 H23L 109.5 . . ?
H23J C235 H23L 109.5 . . ?
H23K C235 H23L 109.5 . . ?
C234 C236 H23M 109.5 . . ?
C234 C236 H23N 109.5 . . ?
H23M C236 H23N 109.5 . . ?
C234 C236 H23O 109.5 . . ?
H23M C236 H23O 109.5 . . ?
H23N C236 H23O 109.5 . . ?
C238 C237 C239 110.7(6) . . ?
C238 C237 Si3 111.4(5) . . ?
C239 C237 Si3 111.0(4) . . ?
C238 C237 H237 107.8 . . ?
C239 C237 H237 107.8 . . ?
Si3 C237 H237 107.8 . . ?
C237 C238 H23P 109.5 . . ?
C237 C238 H23Q 109.5 . . ?
H23P C238 H23Q 109.5 . . ?
C237 C238 H23R 109.5 . . ?
H23P C238 H23R 109.5 . . ?
H23Q C238 H23R 109.5 . . ?
C237 C239 H23S 109.5 . . ?
C237 C239 H23T 109.5 . . ?
H23S C239 H23T 109.5 . . ?
C237 C239 H23U 109.5 . . ?
H23S C239 H23U 109.5 . . ?
H23T C239 H23U 109.5 . . ?
O3B Al4 N301 104.7(6) . . ?
O301 Al4 N301 118.84(19) . . ?
O3B Al4 N302 105.9(6) . . ?
O301 Al4 N302 115.98(19) . . ?
N301 Al4 N302 97.07(12) . . ?
O301 Al4 C301 109.6(2) . . ?
N301 Al4 C301 106.61(15) . . ?
N302 Al4 C301 107.56(15) . . ?
O3B Al4 C3B 40.6(4) . . ?
N301 Al4 C3B 124.0(6) . . ?
N302 Al4 C3B 129.1(5) . . ?
O3B Al4 P3B 90.8(4) . . ?
N301 Al4 P3B 124.16(17) . . ?
N302 Al4 P3B 130.06(18) . . ?
C3B Al4 P3B 50.1(4) . . ?
P301 C301 Al4 177.7(3) . . ?
Si4 O301 Al4 163.5(3) . . ?
O301 Si4 C337 111.3(3) . . ?
O301 Si4 C331 107.5(3) . . ?
C337 Si4 C331 106.4(5) . . ?
O301 Si4 C334 109.8(3) . . ?
C337 Si4 C334 112.6(5) . . ?
C331 Si4 C334 109.1(5) . . ?
C332 C331 C333 100.6(9) . . ?
C332 C331 Si4 121.9(8) . . ?
C333 C331 Si4 101.2(7) . . ?
C332 C331 H331 110.6 . . ?
C333 C331 H331 110.6 . . ?
Si4 C331 H331 110.6 . . ?
C331 C332 H33D 109.5 . . ?
C331 C332 H33E 109.5 . . ?
H33D C332 H33E 109.5 . . ?
C331 C332 H33F 109.5 . . ?
H33D C332 H33F 109.5 . . ?
H33E C332 H33F 109.5 . . ?
C331 C333 H33G 109.5 . . ?
C331 C333 H33H 109.5 . . ?
H33G C333 H33H 109.5 . . ?
C331 C333 H33I 109.5 . . ?
H33G C333 H33I 109.5 . . ?
H33H C333 H33I 109.5 . . ?
C335 C334 C336 106.3(7) . . ?
C335 C334 Si4 119.8(7) . . ?
C336 C334 Si4 114.0(6) . . ?
C335 C334 H334 105.1 . . ?
C336 C334 H334 105.1 . . ?
Si4 C334 H334 105.1 . . ?
C334 C335 H33J 109.5 . . ?
C334 C335 H33K 109.5 . . ?
H33J C335 H33K 109.5 . . ?
C334 C335 H33L 109.5 . . ?
H33J C335 H33L 109.5 . . ?
H33K C335 H33L 109.5 . . ?
C334 C336 H33M 109.5 . . ?
C334 C336 H33N 109.5 . . ?
H33M C336 H33N 109.5 . . ?
C334 C336 H33O 109.5 . . ?
H33M C336 H33O 109.5 . . ?
H33N C336 H33O 109.5 . . ?
C339 C337 C338 116.7(8) . . ?
C339 C337 Si4 118.6(6) . . ?
C338 C337 Si4 120.6(6) . . ?
C339 C337 H337 96.8 . . ?
C338 C337 H337 96.8 . . ?
Si4 C337 H337 96.8 . . ?
C337 C338 H38D 109.5 . . ?
C337 C338 H38E 109.5 . . ?
H38D C338 H38E 109.5 . . ?
C337 C338 H38F 109.5 . . ?
H38D C338 H38F 109.5 . . ?
H38E C338 H38F 109.5 . . ?
C337 C339 H39D 109.5 . . ?
C337 C339 H39E 109.5 . . ?
H39D C339 H39E 109.5 . . ?
C337 C339 H39F 109.5 . . ?
H39D C339 H39F 109.5 . . ?
H39E C339 H39F 109.5 . . ?
C3B P3B Al4 63.8(5) . . ?
O3B C3B P3B 122.7(14) . . ?
O3B C3B Si3B 109.1(13) . . ?
P3B C3B Si3B 128.1(9) . . ?
O3B C3B Al4 56.6(10) . . ?
P3B C3B Al4 66.1(5) . . ?
Si3B C3B Al4 165.7(8) . . ?
C3B O3B Al4 82.7(11) . . ?
C3B Si3B C34B 108.4(9) . . ?
C3B Si3B C31B 104.3(9) . . ?
C34B Si3B C31B 108.3(11) . . ?
C3B Si3B C37B 108.2(10) . . ?
C34B Si3B C37B 114.3(14) . . ?
C31B Si3B C37B 112.7(15) . . ?
C32B C31B C33B 101(2) . . ?
C32B C31B Si3B 107.6(14) . . ?
C33B C31B Si3B 117(2) . . ?
C32B C31B H31A 110.4 . . ?
C33B C31B H31A 110.4 . . ?
Si3B C31B H31A 110.4 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33P 109.5 . . ?
C31B C33B H33Q 109.5 . . ?
H33P C33B H33Q 109.5 . . ?
C31B C33B H33R 109.5 . . ?
H33P C33B H33R 109.5 . . ?
H33Q C33B H33R 109.5 . . ?
C35B C34B C36B 113(2) . . ?
C35B C34B Si3B 115.3(16) . . ?
C36B C34B Si3B 116.3(14) . . ?
C35B C34B H34A 103.5 . . ?
C36B C34B H34A 103.5 . . ?
Si3B C34B H34A 103.5 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C39B C37B C38B 116(3) . . ?
C39B C37B Si3B 112(2) . . ?
C38B C37B Si3B 109(2) . . ?
C39B C37B H37A 106.3 . . ?
C38B C37B H37A 106.3 . . ?
Si3B C37B H37A 106.3 . . ?
C37B C38B H38G 109.5 . . ?
C37B C38B H38H 109.5 . . ?
H38G C38B H38H 109.5 . . ?
C37B C38B H38I 109.5 . . ?
H38G C38B H38I 109.5 . . ?
H38H C38B H38I 109.5 . . ?
C37B C39B H39G 109.5 . . ?
C37B C39B H39H 109.5 . . ?
H39G C39B H39H 109.5 . . ?
C37B C39B H39I 109.5 . . ?
H39G C39B H39I 109.5 . . ?
H39H C39B H39I 109.5 . . ?
C302 N301 C307 118.0(3) . . ?
C302 N301 Al4 116.2(2) . . ?
C307 N301 Al4 125.4(2) . . ?
C304 N302 C319 118.0(3) . . ?
C304 N302 Al4 117.5(2) . . ?
C319 N302 Al4 123.9(2) . . ?
N301 C302 C303 123.1(3) . . ?
N301 C302 C305 120.3(3) . . ?
C303 C302 C305 116.6(3) . . ?
C302 C303 C304 127.3(3) . . ?
C302 C303 H303 116.4 . . ?
C304 C303 H303 116.4 . . ?
N302 C304 C303 122.6(3) . . ?
N302 C304 C306 120.9(3) . . ?
C303 C304 C306 116.4(3) . . ?
C302 C305 H30D 109.5 . . ?
C302 C305 H30E 109.5 . . ?
H30D C305 H30E 109.5 . . ?
C302 C305 H30F 109.5 . . ?
H30D C305 H30F 109.5 . . ?
H30E C305 H30F 109.5 . . ?
C304 C306 H30G 109.5 . . ?
C304 C306 H30H 109.5 . . ?
H30G C306 H30H 109.5 . . ?
C304 C306 H30I 109.5 . . ?
H30G C306 H30I 109.5 . . ?
H30H C306 H30I 109.5 . . ?
C308 C307 C312 121.9(3) . . ?
C308 C307 N301 120.3(3) . . ?
C312 C307 N301 117.8(3) . . ?
C307 C308 C309 117.8(3) . . ?
C307 C308 C313 123.5(3) . . ?
C309 C308 C313 118.7(3) . . ?
C310 C309 C308 120.9(4) . . ?
C310 C309 H309 119.6 . . ?
C308 C309 H309 119.6 . . ?
C309 C310 C311 120.5(3) . . ?
C309 C310 H310 119.7 . . ?
C311 C310 H310 119.7 . . ?
C310 C311 C312 121.6(4) . . ?
C310 C311 H311 119.2 . . ?
C312 C311 H311 119.2 . . ?
C311 C312 C307 117.3(4) . . ?
C311 C312 C316 119.9(3) . . ?
C307 C312 C316 122.8(3) . . ?
C308 C313 C314 111.1(4) . . ?
C308 C313 C315 111.5(3) . . ?
C314 C313 C315 110.9(4) . . ?
C308 C313 H313 107.8 . . ?
C314 C313 H313 107.8 . . ?
C315 C313 H313 107.8 . . ?
C313 C314 H31B 109.5 . . ?
C313 C314 H31C 109.5 . . ?
H31B C314 H31C 109.5 . . ?
C313 C314 H31D 109.5 . . ?
H31B C314 H31D 109.5 . . ?
H31C C314 H31D 109.5 . . ?
C313 C315 H31E 109.5 . . ?
C313 C315 H31F 109.5 . . ?
H31E C315 H31F 109.5 . . ?
C313 C315 H31G 109.5 . . ?
H31E C315 H31G 109.5 . . ?
H31F C315 H31G 109.5 . . ?
C317 C316 C318 108.2(4) . . ?
C317 C316 C312 113.7(4) . . ?
C318 C316 C312 112.5(4) . . ?
C317 C316 H316 107.4 . . ?
C318 C316 H316 107.4 . . ?
C312 C316 H316 107.4 . . ?
C316 C317 H31H 109.5 . . ?
C316 C317 H31I 109.5 . . ?
H31H C317 H31I 109.5 . . ?
C316 C317 H31J 109.5 . . ?
H31H C317 H31J 109.5 . . ?
H31I C317 H31J 109.5 . . ?
C316 C318 H31K 109.5 . . ?
C316 C318 H31L 109.5 . . ?
H31K C318 H31L 109.5 . . ?
C316 C318 H31M 109.5 . . ?
H31K C318 H31M 109.5 . . ?
H31L C318 H31M 109.5 . . ?
C320 C319 C324 121.5(3) . . ?
C320 C319 N302 119.5(3) . . ?
C324 C319 N302 119.0(3) . . ?
C321 C320 C319 116.5(4) . . ?
C321 C320 C325 119.9(4) . . ?
C319 C320 C325 123.5(3) . . ?
C322 C321 C320 122.7(4) . . ?
C322 C321 H321 118.7 . . ?
C320 C321 H321 118.7 . . ?
C321 C322 C323 120.1(4) . . ?
C321 C322 H322 120.0 . . ?
C323 C322 H322 120.0 . . ?
C322 C323 C324 121.3(4) . . ?
C322 C323 H323 119.3 . . ?
C324 C323 H323 119.3 . . ?
C323 C324 C319 117.9(3) . . ?
C323 C324 C328 119.6(3) . . ?
C319 C324 C328 122.5(3) . . ?
C320 C325 C326 110.3(4) . . ?
C320 C325 C327 111.5(4) . . ?
C326 C325 C327 111.7(5) . . ?
C320 C325 H325 107.7 . . ?
C326 C325 H325 107.7 . . ?
C327 C325 H325 107.7 . . ?
C325 C326 H32G 109.5 . . ?
C325 C326 H32H 109.5 . . ?
H32G C326 H32H 109.5 . . ?
C325 C326 H32I 109.5 . . ?
H32G C326 H32I 109.5 . . ?
H32H C326 H32I 109.5 . . ?
C325 C327 H32J 109.5 . . ?
C325 C327 H32K 109.5 . . ?
H32J C327 H32K 109.5 . . ?
C325 C327 H32L 109.5 . . ?
H32J C327 H32L 109.5 . . ?
H32K C327 H32L 109.5 . . ?
C329 C328 C330 111.3(6) . . ?
C329 C328 C324 113.3(4) . . ?
C330 C328 C324 111.3(4) . . ?
C329 C328 H328 106.8 . . ?
C330 C328 H328 106.8 . . ?
C324 C328 H328 106.8 . . ?
C328 C329 H32M 109.5 . . ?
C328 C329 H32N 109.5 . . ?
H32M C329 H32N 109.5 . . ?
C328 C329 H32O 109.5 . . ?
H32M C329 H32O 109.5 . . ?
H32N C329 H32O 109.5 . . ?
C328 C330 H33S 109.5 . . ?
C328 C330 H33T 109.5 . . ?
H33S C330 H33T 109.5 . . ?
C328 C330 H33V 109.5 . . ?
H33S C330 H33V 109.5 . . ?
H33T C330 H33V 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 P1 C1 O1 -1.73(18) . . . . ?
Al1 P1 C1 Si1 173.1(2) . . . . ?
P1 C1 O1 Al1 2.1(2) . . . . ?
Si1 C1 O1 Al1 -173.40(15) . . . . ?
N2 Al1 O1 C1 -124.96(16) . . . . ?
N1 Al1 O1 C1 124.29(16) . . . . ?
P1 Al1 O1 C1 -1.36(14) . . . . ?
O1 C1 Si1 C31 76.3(2) . . . . ?
P1 C1 Si1 C31 -98.8(2) . . . . ?
Al1 C1 Si1 C31 57.0(6) . . . . ?
O1 C1 Si1 C34 -167.7(2) . . . . ?
P1 C1 Si1 C34 17.2(2) . . . . ?
Al1 C1 Si1 C34 173.1(6) . . . . ?
O1 C1 Si1 C37 -41.7(2) . . . . ?
P1 C1 Si1 C37 143.2(2) . . . . ?
Al1 C1 Si1 C37 -61.0(6) . . . . ?
C1 Si1 C31 C32 58.0(3) . . . . ?
C34 Si1 C31 C32 -57.4(3) . . . . ?
C37 Si1 C31 C32 174.5(3) . . . . ?
C1 Si1 C31 C33 -65.7(3) . . . . ?
C34 Si1 C31 C33 178.9(3) . . . . ?
C37 Si1 C31 C33 50.8(3) . . . . ?
C31 Si1 C34 C35 -173.0(3) . . . . ?
C1 Si1 C34 C35 73.4(3) . . . . ?
C37 Si1 C34 C35 -47.9(3) . . . . ?
C31 Si1 C34 C36 -45.8(3) . . . . ?
C1 Si1 C34 C36 -159.4(2) . . . . ?
C37 Si1 C34 C36 79.3(3) . . . . ?
C31 Si1 C37 C39 65.0(3) . . . . ?
C1 Si1 C37 C39 179.6(3) . . . . ?
C34 Si1 C37 C39 -59.2(3) . . . . ?
C31 Si1 C37 C38 -166.2(3) . . . . ?
C1 Si1 C37 C38 -51.6(3) . . . . ?
C34 Si1 C37 C38 69.6(3) . . . . ?
O1 Al1 N1 C2 141.2(2) . . . . ?
N2 Al1 N1 C2 21.1(3) . . . . ?
C1 Al1 N1 C2 -178.7(2) . . . . ?
P1 Al1 N1 C2 -122.0(2) . . . . ?
O1 Al1 N1 C7 -36.1(2) . . . . ?
N2 Al1 N1 C7 -156.2(2) . . . . ?
C1 Al1 N1 C7 3.9(3) . . . . ?
P1 Al1 N1 C7 60.7(2) . . . . ?
O1 Al1 N2 C4 -139.7(2) . . . . ?
N1 Al1 N2 C4 -19.3(3) . . . . ?
C1 Al1 N2 C4 -179.4(2) . . . . ?
P1 Al1 N2 C4 124.8(2) . . . . ?
O1 Al1 N2 C19 42.1(2) . . . . ?
N1 Al1 N2 C19 162.5(2) . . . . ?
C1 Al1 N2 C19 2.4(3) . . . . ?
P1 Al1 N2 C19 -53.5(2) . . . . ?
C7 N1 C2 C3 166.7(3) . . . . ?
Al1 N1 C2 C3 -10.5(5) . . . . ?
C7 N1 C2 C5 -11.8(5) . . . . ?
Al1 N1 C2 C5 170.9(3) . . . . ?
N1 C2 C3 C4 -9.1(6) . . . . ?
C5 C2 C3 C4 169.5(4) . . . . ?
C19 N2 C4 C3 -174.8(3) . . . . ?
Al1 N2 C4 C3 7.0(5) . . . . ?
C19 N2 C4 C6 4.9(5) . . . . ?
Al1 N2 C4 C6 -173.2(3) . . . . ?
C2 C3 C4 N2 11.2(6) . . . . ?
C2 C3 C4 C6 -168.6(4) . . . . ?
C2 N1 C7 C12 -88.8(4) . . . . ?
Al1 N1 C7 C12 88.6(3) . . . . ?
C2 N1 C7 C8 94.2(4) . . . . ?
Al1 N1 C7 C8 -88.4(3) . . . . ?
C12 C7 C8 C9 -3.2(4) . . . . ?
N1 C7 C8 C9 173.7(3) . . . . ?
C12 C7 C8 C13 173.0(3) . . . . ?
N1 C7 C8 C13 -10.0(4) . . . . ?
C7 C8 C9 C10 1.9(5) . . . . ?
C13 C8 C9 C10 -174.6(3) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
C9 C10 C11 C12 -2.6(5) . . . . ?
C10 C11 C12 C7 1.2(5) . . . . ?
C10 C11 C12 C16 -179.3(3) . . . . ?
C8 C7 C12 C11 1.8(5) . . . . ?
N1 C7 C12 C11 -175.2(3) . . . . ?
C8 C7 C12 C16 -177.7(3) . . . . ?
N1 C7 C12 C16 5.3(5) . . . . ?
C9 C8 C13 C14 -63.1(4) . . . . ?
C7 C8 C13 C14 120.7(3) . . . . ?
C9 C8 C13 C15 59.3(4) . . . . ?
C7 C8 C13 C15 -116.9(3) . . . . ?
C11 C12 C16 C17 58.1(4) . . . . ?
C7 C12 C16 C17 -122.4(4) . . . . ?
C11 C12 C16 C18 -66.2(5) . . . . ?
C7 C12 C16 C18 113.3(5) . . . . ?
C4 N2 C19 C24 93.9(4) . . . . ?
Al1 N2 C19 C24 -87.9(3) . . . . ?
C4 N2 C19 C20 -90.4(4) . . . . ?
Al1 N2 C19 C20 87.8(3) . . . . ?
C24 C19 C20 C21 -1.8(5) . . . . ?
N2 C19 C20 C21 -177.4(3) . . . . ?
C24 C19 C20 C25 178.0(3) . . . . ?
N2 C19 C20 C25 2.4(5) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C25 C20 C21 C22 180.0(4) . . . . ?
C20 C21 C22 C23 1.2(7) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C22 C23 C24 C19 -1.7(7) . . . . ?
C22 C23 C24 C28 178.3(4) . . . . ?
C20 C19 C24 C23 2.7(5) . . . . ?
N2 C19 C24 C23 178.3(3) . . . . ?
C20 C19 C24 C28 -177.3(3) . . . . ?
N2 C19 C24 C28 -1.7(5) . . . . ?
C21 C20 C25 C26 53.3(5) . . . . ?
C19 C20 C25 C26 -126.5(4) . . . . ?
C21 C20 C25 C27 -70.7(5) . . . . ?
C19 C20 C25 C27 109.6(4) . . . . ?
C23 C24 C28 C30 75.2(6) . . . . ?
C19 C24 C28 C30 -104.9(5) . . . . ?
C23 C24 C28 C29 -46.6(5) . . . . ?
C19 C24 C28 C29 133.3(4) . . . . ?
Al2 P101 C101 O101 -0.3(2) . . . . ?
Al2 P101 C101 Si2 177.2(3) . . . . ?
P101 C101 O101 Al2 0.4(3) . . . . ?
Si2 C101 O101 Al2 -177.46(18) . . . . ?
N102 Al2 O101 C101 -124.81(19) . . . . ?
N101 Al2 O101 C101 125.75(19) . . . . ?
P101 Al2 O101 C101 -0.26(17) . . . . ?
Al2A P1A C1A O1A -16(3) . . . . ?
Al2A P1A C1A Si2 -177(2) . . . . ?
P1A C1A O1A Al2A 19(3) . . . . ?
Si2 C1A O1A Al2A 171(4) . . . . ?
N101 Al2A O1A C1A -145(2) . . . . ?
N102 Al2A O1A C1A 122(2) . . . . ?
P1A Al2A O1A C1A -13(2) . . . . ?
O1A C1A Si2 C131 -96(4) . . . . ?
P1A C1A Si2 C131 59(2) . . . . ?
Al2A C1A Si2 C131 42(14) . . . . ?
O1A C1A Si2 C134 28(5) . . . . ?
P1A C1A Si2 C134 -177.6(9) . . . . ?
Al2A C1A Si2 C134 165(13) . . . . ?
O1A C1A Si2 C137 154(4) . . . . ?
P1A C1A Si2 C137 -51(2) . . . . ?
Al2A C1A Si2 C137 -68(14) . . . . ?
O101 C101 Si2 C131 68.4(3) . . . . ?
P101 C101 Si2 C131 -109.2(3) . . . . ?
Al2 C101 Si2 C131 61.2(8) . . . . ?
O101 C101 Si2 C134 -173.7(3) . . . . ?
P101 C101 Si2 C134 8.7(3) . . . . ?
Al2 C101 Si2 C134 179.1(7) . . . . ?
O101 C101 Si2 C137 -48.0(3) . . . . ?
P101 C101 Si2 C137 134.3(3) . . . . ?
Al2 C101 Si2 C137 -55.3(8) . . . . ?
O101 Al2 N101 C102 139.4(3) . . . . ?
N102 Al2 N101 C102 19.7(3) . . . . ?
C101 Al2 N101 C102 179.3(2) . . . . ?
P101 Al2 N101 C102 -123.9(2) . . . . ?
O101 Al2 N101 C107 -40.3(3) . . . . ?
N102 Al2 N101 C107 -160.0(2) . . . . ?
C101 Al2 N101 C107 -0.4(3) . . . . ?
P101 Al2 N101 C107 56.4(3) . . . . ?
O101 Al2 N102 C104 -138.1(3) . . . . ?
N101 Al2 N102 C104 -18.0(3) . . . . ?
C101 Al2 N102 C104 -177.9(2) . . . . ?
P101 Al2 N102 C104 126.2(3) . . . . ?
O101 Al2 N102 C119 43.7(3) . . . . ?
N101 Al2 N102 C119 163.7(2) . . . . ?
C101 Al2 N102 C119 3.8(3) . . . . ?
P101 Al2 N102 C119 -52.0(3) . . . . ?
C107 N101 C102 C103 169.6(3) . . . . ?
Al2 N101 C102 C103 -10.2(5) . . . . ?
Al2A N101 C102 C103 26.8(6) . . . . ?
C107 N101 C102 C105 -8.7(5) . . . . ?
Al2 N101 C102 C105 171.6(3) . . . . ?
Al2A N101 C102 C105 -151.4(5) . . . . ?
N101 C102 C103 C104 -7.9(6) . . . . ?
C105 C102 C103 C104 170.4(4) . . . . ?
C119 N102 C104 C103 -174.8(3) . . . . ?
Al2 N102 C104 C103 7.1(5) . . . . ?
Al2A N102 C104 C103 -28.1(6) . . . . ?
C119 N102 C104 C106 4.0(5) . . . . ?
Al2 N102 C104 C106 -174.2(3) . . . . ?
Al2A N102 C104 C106 150.6(5) . . . . ?
C102 C103 C104 N102 9.7(6) . . . . ?
C102 C103 C104 C106 -169.1(4) . . . . ?
C102 N101 C107 C112 -83.6(4) . . . . ?
Al2 N101 C107 C112 96.2(3) . . . . ?
Al2A N101 C107 C112 64.4(5) . . . . ?
C102 N101 C107 C108 100.5(4) . . . . ?
Al2 N101 C107 C108 -79.7(3) . . . . ?
Al2A N101 C107 C108 -111.4(4) . . . . ?
C112 C107 C108 C109 -0.4(5) . . . . ?
N101 C107 C108 C109 175.3(3) . . . . ?
C112 C107 C108 C113 177.6(3) . . . . ?
N101 C107 C108 C113 -6.7(5) . . . . ?
C107 C108 C109 C110 -0.6(5) . . . . ?
C113 C108 C109 C110 -178.8(3) . . . . ?
C108 C109 C110 C111 0.8(6) . . . . ?
C109 C110 C111 C112 0.1(5) . . . . ?
C108 C107 C112 C111 1.2(5) . . . . ?
N101 C107 C112 C111 -174.5(3) . . . . ?
C108 C107 C112 C116 -178.4(3) . . . . ?
N101 C107 C112 C116 5.9(5) . . . . ?
C110 C111 C112 C107 -1.0(5) . . . . ?
C110 C111 C112 C116 178.6(4) . . . . ?
C107 C108 C113 C114 135.8(4) . . . . ?
C109 C108 C113 C114 -46.2(5) . . . . ?
C107 C108 C113 C115 -102.4(4) . . . . ?
C109 C108 C113 C115 75.6(4) . . . . ?
C107 C112 C116 C117 -115.1(4) . . . . ?
C111 C112 C116 C117 65.3(5) . . . . ?
C107 C112 C116 C118 120.1(4) . . . . ?
C111 C112 C116 C118 -59.6(5) . . . . ?
C104 N102 C119 C124 89.8(4) . . . . ?
Al2 N102 C119 C124 -91.9(3) . . . . ?
Al2A N102 C119 C124 -59.6(5) . . . . ?
C104 N102 C119 C120 -93.9(4) . . . . ?
Al2 N102 C119 C120 84.4(3) . . . . ?
Al2A N102 C119 C120 116.8(4) . . . . ?
C124 C119 C120 C121 -2.5(5) . . . . ?
N102 C119 C120 C121 -178.7(3) . . . . ?
C124 C119 C120 C125 178.7(4) . . . . ?
N102 C119 C120 C125 2.5(5) . . . . ?
C119 C120 C121 C122 0.8(6) . . . . ?
C125 C120 C121 C122 179.6(4) . . . . ?
C120 C121 C122 C123 0.7(6) . . . . ?
C121 C122 C123 C124 -0.6(7) . . . . ?
C120 C119 C124 C123 2.6(5) . . . . ?
N102 C119 C124 C123 178.8(3) . . . . ?
C120 C119 C124 C128 -177.1(4) . . . . ?
N102 C119 C124 C128 -0.9(5) . . . . ?
C122 C123 C124 C119 -1.0(6) . . . . ?
C122 C123 C124 C128 178.7(4) . . . . ?
C121 C120 C125 C127 -76.5(5) . . . . ?
C119 C120 C125 C127 102.2(5) . . . . ?
C121 C120 C125 C126 46.2(5) . . . . ?
C119 C120 C125 C126 -135.1(4) . . . . ?
C119 C124 C128 C130 -112.8(5) . . . . ?
C123 C124 C128 C130 67.5(6) . . . . ?
C119 C124 C128 C129 124.3(4) . . . . ?
C123 C124 C128 C129 -55.4(5) . . . . ?
C1A Si2 C131 C132 73.0(9) . . . . ?
C134 Si2 C131 C132 -61.4(4) . . . . ?
C101 Si2 C131 C132 56.3(4) . . . . ?
C137 Si2 C131 C132 171.2(3) . . . . ?
C1A Si2 C131 C133 -50.7(9) . . . . ?
C134 Si2 C131 C133 174.9(4) . . . . ?
C101 Si2 C131 C133 -67.3(4) . . . . ?
C137 Si2 C131 C133 47.5(4) . . . . ?
C131 Si2 C134 C136 -46.4(5) . . . . ?
C1A Si2 C134 C136 -166.6(18) . . . . ?
C101 Si2 C134 C136 -163.4(4) . . . . ?
C137 Si2 C134 C136 76.8(5) . . . . ?
C131 Si2 C134 C135 -173.7(4) . . . . ?
C1A Si2 C134 C135 66.1(18) . . . . ?
C101 Si2 C134 C135 69.2(5) . . . . ?
C137 Si2 C134 C135 -50.6(5) . . . . ?
C131 Si2 C137 C138 -169.2(4) . . . . ?
C1A Si2 C137 C138 -65.9(12) . . . . ?
C134 Si2 C137 C138 67.5(5) . . . . ?
C101 Si2 C137 C138 -53.5(5) . . . . ?
C131 Si2 C137 C139 61.3(5) . . . . ?
C1A Si2 C137 C139 164.6(12) . . . . ?
C134 Si2 C137 C139 -62.0(5) . . . . ?
C101 Si2 C137 C139 176.9(4) . . . . ?
N201 Al3 O201 Si3 121.7(5) . . . . ?
N202 Al3 O201 Si3 -125.3(5) . . . . ?
C201 Al3 O201 Si3 -0.9(5) . . . . ?
Al3 O201 Si3 C234 16.9(6) . . . . ?
Al3 O201 Si3 C231 -109.0(5) . . . . ?
Al3 O201 Si3 C237 136.6(5) . . . . ?
O201 Al3 N201 C202 160.2(2) . . . . ?
N202 Al3 N201 C202 37.1(2) . . . . ?
C201 Al3 N201 C202 -72.4(3) . . . . ?
O201 Al3 N201 C207 -27.2(3) . . . . ?
N202 Al3 N201 C207 -150.3(2) . . . . ?
C201 Al3 N201 C207 100.2(3) . . . . ?
O201 Al3 N202 C204 -163.0(2) . . . . ?
N201 Al3 N202 C204 -39.5(2) . . . . ?
C201 Al3 N202 C204 68.6(2) . . . . ?
O201 Al3 N202 C219 26.3(3) . . . . ?
N201 Al3 N202 C219 149.8(2) . . . . ?
C201 Al3 N202 C219 -102.1(3) . . . . ?
C207 N201 C202 C203 171.5(3) . . . . ?
Al3 N201 C202 C203 -15.5(4) . . . . ?
C207 N201 C202 C205 -6.2(5) . . . . ?
Al3 N201 C202 C205 166.8(3) . . . . ?
N201 C202 C203 C204 -16.1(5) . . . . ?
C205 C202 C203 C204 161.7(3) . . . . ?
C219 N202 C204 C203 -168.3(3) . . . . ?
Al3 N202 C204 C203 20.3(4) . . . . ?
C219 N202 C204 C206 11.6(4) . . . . ?
Al3 N202 C204 C206 -159.8(2) . . . . ?
C202 C203 C204 N202 13.2(5) . . . . ?
C202 C203 C204 C206 -166.7(3) . . . . ?
C202 N201 C207 C208 81.7(4) . . . . ?
Al3 N201 C207 C208 -90.8(4) . . . . ?
C202 N201 C207 C212 -97.3(4) . . . . ?
Al3 N201 C207 C212 90.2(3) . . . . ?
C212 C207 C208 C209 0.1(6) . . . . ?
N201 C207 C208 C209 -178.9(3) . . . . ?
C212 C207 C208 C213 179.1(4) . . . . ?
N201 C207 C208 C213 0.2(6) . . . . ?
C207 C208 C209 C210 1.1(6) . . . . ?
C213 C208 C209 C210 -178.0(4) . . . . ?
C208 C209 C210 C211 -1.0(7) . . . . ?
C209 C210 C211 C212 -0.5(7) . . . . ?
C210 C211 C212 C207 1.6(6) . . . . ?
C210 C211 C212 C216 -178.8(4) . . . . ?
C208 C207 C212 C211 -1.4(5) . . . . ?
N201 C207 C212 C211 177.5(3) . . . . ?
C208 C207 C212 C216 179.0(4) . . . . ?
N201 C207 C212 C216 -2.1(5) . . . . ?
C207 C208 C213 C214 111.3(5) . . . . ?
C209 C208 C213 C214 -69.6(5) . . . . ?
C207 C208 C213 C215 -124.6(4) . . . . ?
C209 C208 C213 C215 54.4(6) . . . . ?
C211 C212 C216 C218 -92.3(5) . . . . ?
C207 C212 C216 C218 87.3(5) . . . . ?
C211 C212 C216 C217 34.1(5) . . . . ?
C207 C212 C216 C217 -146.3(4) . . . . ?
C204 N202 C219 C220 -90.4(3) . . . . ?
Al3 N202 C219 C220 80.2(3) . . . . ?
C204 N202 C219 C224 89.8(3) . . . . ?
Al3 N202 C219 C224 -99.6(3) . . . . ?
C224 C219 C220 C221 0.6(5) . . . . ?
N202 C219 C220 C221 -179.3(3) . . . . ?
C224 C219 C220 C225 -179.4(3) . . . . ?
N202 C219 C220 C225 0.8(5) . . . . ?
C219 C220 C221 C222 -1.0(5) . . . . ?
C225 C220 C221 C222 179.0(3) . . . . ?
C220 C221 C222 C223 0.1(6) . . . . ?
C221 C222 C223 C224 1.2(6) . . . . ?
C222 C223 C224 C219 -1.6(5) . . . . ?
C222 C223 C224 C228 179.8(4) . . . . ?
C220 C219 C224 C223 0.7(5) . . . . ?
N202 C219 C224 C223 -179.5(3) . . . . ?
C220 C219 C224 C228 179.2(3) . . . . ?
N202 C219 C224 C228 -1.0(5) . . . . ?
C221 C220 C225 C226 66.5(4) . . . . ?
C219 C220 C225 C226 -113.5(4) . . . . ?
C221 C220 C225 C227 -56.9(4) . . . . ?
C219 C220 C225 C227 123.1(4) . . . . ?
C223 C224 C228 C230 93.1(5) . . . . ?
C219 C224 C228 C230 -85.4(5) . . . . ?
C223 C224 C228 C229 -32.3(5) . . . . ?
C219 C224 C228 C229 149.2(4) . . . . ?
O201 Si3 C231 C232 52.2(5) . . . . ?
C234 Si3 C231 C232 -70.7(5) . . . . ?
C237 Si3 C231 C232 168.1(5) . . . . ?
O201 Si3 C231 C233 -177.6(5) . . . . ?
C234 Si3 C231 C233 59.5(7) . . . . ?
C237 Si3 C231 C233 -61.8(6) . . . . ?
O201 Si3 C234 C235 -65.5(5) . . . . ?
C231 Si3 C234 C235 55.9(6) . . . . ?
C237 Si3 C234 C235 175.4(5) . . . . ?
O201 Si3 C234 C236 161.7(5) . . . . ?
C231 Si3 C234 C236 -76.8(6) . . . . ?
C237 Si3 C234 C236 42.6(6) . . . . ?
O201 Si3 C237 C238 60.7(5) . . . . ?
C234 Si3 C237 C238 -179.3(4) . . . . ?
C231 Si3 C237 C238 -54.5(5) . . . . ?
O201 Si3 C237 C239 -63.3(5) . . . . ?
C234 Si3 C237 C239 56.8(5) . . . . ?
C231 Si3 C237 C239 -178.4(4) . . . . ?
N301 Al4 O301 Si4 110.5(12) . . . . ?
N302 Al4 O301 Si4 -134.4(12) . . . . ?
C301 Al4 O301 Si4 -12.4(13) . . . . ?
Al4 O301 Si4 C337 124.6(13) . . . . ?
Al4 O301 Si4 C331 -119.2(13) . . . . ?
Al4 O301 Si4 C334 -0.7(13) . . . . ?
O301 Si4 C331 C332 54.5(11) . . . . ?
C337 Si4 C331 C332 173.8(10) . . . . ?
C334 Si4 C331 C332 -64.5(10) . . . . ?
O301 Si4 C331 C333 -55.6(7) . . . . ?
C337 Si4 C331 C333 63.8(7) . . . . ?
C334 Si4 C331 C333 -174.6(6) . . . . ?
O301 Si4 C334 C335 -164.9(5) . . . . ?
C337 Si4 C334 C335 70.4(7) . . . . ?
C331 Si4 C334 C335 -47.4(6) . . . . ?
O301 Si4 C334 C336 67.5(6) . . . . ?
C337 Si4 C334 C336 -57.1(6) . . . . ?
C331 Si4 C334 C336 -174.9(5) . . . . ?
O301 Si4 C337 C339 -19.7(12) . . . . ?
C331 Si4 C337 C339 -136.5(11) . . . . ?
C334 Si4 C337 C339 104.1(11) . . . . ?
O301 Si4 C337 C338 -176.1(8) . . . . ?
C331 Si4 C337 C338 67.1(10) . . . . ?
C334 Si4 C337 C338 -52.3(10) . . . . ?
Al4 P3B C3B O3B -0.2(18) . . . . ?
Al4 P3B C3B Si3B -177.7(16) . . . . ?
P3B C3B O3B Al4 0(2) . . . . ?
Si3B C3B O3B Al4 178.1(10) . . . . ?
N301 Al4 O3B C3B 125.6(13) . . . . ?
N302 Al4 O3B C3B -132.5(13) . . . . ?
P3B Al4 O3B C3B -0.2(14) . . . . ?
O3B C3B Si3B C34B -175.2(18) . . . . ?
P3B C3B Si3B C34B 2.6(18) . . . . ?
Al4 C3B Si3B C34B -169(5) . . . . ?
O3B C3B Si3B C31B 70(2) . . . . ?
P3B C3B Si3B C31B -112.7(16) . . . . ?
Al4 C3B Si3B C31B 76(5) . . . . ?
O3B C3B Si3B C37B -51(2) . . . . ?
P3B C3B Si3B C37B 127.1(19) . . . . ?
Al4 C3B Si3B C37B -44(5) . . . . ?
C3B Si3B C31B C32B -160.5(19) . . . . ?
C34B Si3B C31B C32B 84(2) . . . . ?
C37B Si3B C31B C32B -43(2) . . . . ?
C3B Si3B C31B C33B -48(3) . . . . ?
C34B Si3B C31B C33B -164(3) . . . . ?
C37B Si3B C31B C33B 69(3) . . . . ?
C3B Si3B C34B C35B -157(3) . . . . ?
C31B Si3B C34B C35B -45(3) . . . . ?
C37B Si3B C34B C35B 82(3) . . . . ?
C3B Si3B C34B C36B 68(2) . . . . ?
C31B Si3B C34B C36B -180(2) . . . . ?
C37B Si3B C34B C36B -53(3) . . . . ?
C3B Si3B C37B C39B -38(3) . . . . ?
C34B Si3B C37B C39B 83(3) . . . . ?
C31B Si3B C37B C39B -152(3) . . . . ?
C3B Si3B C37B C38B -167(2) . . . . ?
C34B Si3B C37B C38B -47(3) . . . . ?
C31B Si3B C37B C38B 78(3) . . . . ?
O3B Al4 N301 C302 148.2(6) . . . . ?
O301 Al4 N301 C302 164.6(3) . . . . ?
N302 Al4 N301 C302 39.7(2) . . . . ?
C301 Al4 N301 C302 -71.1(3) . . . . ?
C3B Al4 N301 C302 -172.1(5) . . . . ?
P3B Al4 N301 C302 -110.5(3) . . . . ?
O3B Al4 N301 C307 -38.7(6) . . . . ?
O301 Al4 N301 C307 -22.3(3) . . . . ?
N302 Al4 N301 C307 -147.2(2) . . . . ?
C301 Al4 N301 C307 102.0(3) . . . . ?
C3B Al4 N301 C307 1.0(6) . . . . ?
P3B Al4 N301 C307 62.5(3) . . . . ?
O3B Al4 N302 C304 -144.1(6) . . . . ?
O301 Al4 N302 C304 -163.5(3) . . . . ?
N301 Al4 N302 C304 -36.6(3) . . . . ?
C301 Al4 N302 C304 73.4(3) . . . . ?
C3B Al4 N302 C304 177.6(6) . . . . ?
P3B Al4 N302 C304 111.0(3) . . . . ?
O3B Al4 N302 C319 45.1(6) . . . . ?
O301 Al4 N302 C319 25.6(3) . . . . ?
N301 Al4 N302 C319 152.6(2) . . . . ?
C301 Al4 N302 C319 -97.4(3) . . . . ?
C3B Al4 N302 C319 6.8(6) . . . . ?
P3B Al4 N302 C319 -59.9(3) . . . . ?
C307 N301 C302 C303 164.9(3) . . . . ?
Al4 N301 C302 C303 -21.5(4) . . . . ?
C307 N301 C302 C305 -14.8(4) . . . . ?
Al4 N301 C302 C305 158.8(3) . . . . ?
N301 C302 C303 C304 -12.3(6) . . . . ?
C305 C302 C303 C304 167.4(4) . . . . ?
C319 N302 C304 C303 -174.2(3) . . . . ?
Al4 N302 C304 C303 14.4(5) . . . . ?
C319 N302 C304 C306 5.4(5) . . . . ?
Al4 N302 C304 C306 -166.0(3) . . . . ?
C302 C303 C304 N302 16.4(6) . . . . ?
C302 C303 C304 C306 -163.2(4) . . . . ?
C302 N301 C307 C308 93.8(4) . . . . ?
Al4 N301 C307 C308 -79.2(4) . . . . ?
C302 N301 C307 C312 -85.6(4) . . . . ?
Al4 N301 C307 C312 101.4(3) . . . . ?
C312 C307 C308 C309 -0.2(5) . . . . ?
N301 C307 C308 C309 -179.6(3) . . . . ?
C312 C307 C308 C313 178.6(3) . . . . ?
N301 C307 C308 C313 -0.8(5) . . . . ?
C307 C308 C309 C310 1.2(6) . . . . ?
C313 C308 C309 C310 -177.6(4) . . . . ?
C308 C309 C310 C311 -1.2(6) . . . . ?
C309 C310 C311 C312 0.1(6) . . . . ?
C310 C311 C312 C307 0.9(6) . . . . ?
C310 C311 C312 C316 -179.8(4) . . . . ?
C308 C307 C312 C311 -0.8(5) . . . . ?
N301 C307 C312 C311 178.6(3) . . . . ?
C308 C307 C312 C316 179.9(3) . . . . ?
N301 C307 C312 C316 -0.7(5) . . . . ?
C307 C308 C313 C314 114.4(4) . . . . ?
C309 C308 C313 C314 -66.8(5) . . . . ?
C307 C308 C313 C315 -121.5(4) . . . . ?
C309 C308 C313 C315 57.3(5) . . . . ?
C311 C312 C316 C317 37.7(5) . . . . ?
C307 C312 C316 C317 -143.0(4) . . . . ?
C311 C312 C316 C318 -85.8(5) . . . . ?
C307 C312 C316 C318 93.5(5) . . . . ?
C304 N302 C319 C320 -84.7(4) . . . . ?
Al4 N302 C319 C320 86.1(3) . . . . ?
C304 N302 C319 C324 95.8(4) . . . . ?
Al4 N302 C319 C324 -93.4(3) . . . . ?
C324 C319 C320 C321 -1.7(5) . . . . ?
N302 C319 C320 C321 178.8(3) . . . . ?
C324 C319 C320 C325 176.3(3) . . . . ?
N302 C319 C320 C325 -3.2(5) . . . . ?
C319 C320 C321 C322 0.1(5) . . . . ?
C325 C320 C321 C322 -178.0(4) . . . . ?
C320 C321 C322 C323 1.2(6) . . . . ?
C321 C322 C323 C324 -0.9(6) . . . . ?
C322 C323 C324 C319 -0.7(5) . . . . ?
C322 C323 C324 C328 178.3(3) . . . . ?
C320 C319 C324 C323 2.0(5) . . . . ?
N302 C319 C324 C323 -178.5(3) . . . . ?
C320 C319 C324 C328 -176.9(3) . . . . ?
N302 C319 C324 C328 2.6(5) . . . . ?
C321 C320 C325 C326 65.5(5) . . . . ?
C319 C320 C325 C326 -112.4(4) . . . . ?
C321 C320 C325 C327 -59.2(6) . . . . ?
C319 C320 C325 C327 122.9(5) . . . . ?
C323 C324 C328 C329 -43.8(6) . . . . ?
C319 C324 C328 C329 135.1(5) . . . . ?
C323 C324 C328 C330 82.6(6) . . . . ?
C319 C324 C328 C330 -98.5(6) . . . . ?

_refine_diff_density_max         1.129
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_25212
_database_code_depnum_ccdc_archive 'CCDC 2531463'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
;
 [{N(Dipp)}2(CMe)2CH]Al[CPNi(COD)](OSiiPr3)
;
_contact_author_fax              '+1 (812) 855-8300'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C47 H74 Al N2 Ni O P Si'
_chemical_formula_sum            'C47 H74 Al N2 Ni O P Si'
_chemical_formula_weight         827.83

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'
Ni Ni 0.3393 1.1124 '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'
P P 0.1023 0.0942 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.5159(11)
_cell_length_b                   12.9787(8)
_cell_length_c                   39.504(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.210(2)
_cell_angle_gamma                90
_cell_volume                     9437.6(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.81

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             3584
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.524
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G.M. Sheldrick, D. Stalke:
Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination.
J. Appl. Cryst. (2015), 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source_type              'Incoatec I\mS Diamond'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            CMOS
_diffrn_reflns_number            297938
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.881
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21649
_reflns_number_gt                17282
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
C. B. Hübschle, G. M. Sheldrick, B. Dittrich:
ShelXle: a Qt graphical user interface for SHELXL.
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX6 v2024.9-0 (Bruker AXS, 2024)'
_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)+(0.0667P)²+5.3430P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21649
_refine_ls_number_parameters     1064
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
Al1 Al 0.38310(3) 0.22569(4) 0.37392(2) 0.01960(11) Uani 1 1 d . . . . .
N1 N 0.30699(8) 0.17912(11) 0.34119(4) 0.0221(3) Uani 1 1 d . . . . .
N2 N 0.32218(8) 0.29242(11) 0.40351(4) 0.0216(3) Uani 1 1 d . . . . .
Ni1 Ni 0.43736(2) 0.45276(2) 0.32575(2) 0.03067(7) Uani 1 1 d . . . . .
C1 C 0.44157(10) 0.32829(14) 0.35291(5) 0.0250(4) Uani 1 1 d . . . . .
P1 P 0.52524(3) 0.35258(5) 0.34643(2) 0.03708(13) Uani 1 1 d . . . . .
C2 C 0.24772(10) 0.23821(14) 0.33477(4) 0.0237(4) Uani 1 1 d . . . . .
C3 C 0.22921(10) 0.31542(14) 0.35671(5) 0.0253(4) Uani 1 1 d . . . . .
H3 H 0.191137 0.360382 0.348048 0.030 Uiso 1 1 calc R U . . .
C4 C 0.26011(10) 0.33466(14) 0.39008(5) 0.0238(4) Uani 1 1 d . . . . .
C5 C 0.19620(12) 0.22206(18) 0.30286(5) 0.0374(5) Uani 1 1 d . . . . .
H5A H 0.156221 0.271718 0.302345 0.056 Uiso 1 1 calc R U . . .
H5B H 0.222313 0.232115 0.282818 0.056 Uiso 1 1 calc R U . . .
H5C H 0.176641 0.151880 0.302713 0.056 Uiso 1 1 calc R U . . .
C6 C 0.21795(12) 0.40688(18) 0.41059(6) 0.0375(5) Uani 1 1 d . . . . .
H6A H 0.174059 0.430120 0.396588 0.056 Uiso 1 1 calc R U . . .
H6B H 0.204226 0.370790 0.430729 0.056 Uiso 1 1 calc R U . . .
H6C H 0.248216 0.466575 0.417773 0.056 Uiso 1 1 calc R U . . .
C7 C 0.31428(11) 0.08865(15) 0.32016(5) 0.0281(4) Uani 1 1 d . . . . .
C8 C 0.34901(13) 0.09605(17) 0.29045(5) 0.0375(5) Uani 1 1 d . . . . .
C9 C 0.35509(15) 0.0063(2) 0.27115(6) 0.0489(6) Uani 1 1 d . . . . .
H9 H 0.378793 0.009436 0.251017 0.059 Uiso 1 1 calc R U . . .
C10 C 0.32746(16) -0.08573(19) 0.28082(6) 0.0515(7) Uani 1 1 d . . . . .
H10 H 0.331528 -0.145419 0.267230 0.062 Uiso 1 1 calc R U . . .
C11 C 0.29389(14) -0.09194(17) 0.31010(6) 0.0443(6) Uani 1 1 d . . . . .
H11 H 0.275138 -0.156333 0.316521 0.053 Uiso 1 1 calc R U . . .
C12 C 0.28669(11) -0.00589(15) 0.33064(5) 0.0321(4) Uani 1 1 d . . . . .
C13 C 0.37999(15) 0.1956(2) 0.27807(6) 0.0475(6) Uani 1 1 d . . . . .
H13 H 0.373620 0.250240 0.295350 0.057 Uiso 1 1 calc R U . . .
C14 C 0.46167(18) 0.1850(3) 0.27500(8) 0.0713(9) Uani 1 1 d . . . . .
H14A H 0.480384 0.250168 0.266972 0.107 Uiso 1 1 calc R U . . .
H14B H 0.487252 0.167849 0.297310 0.107 Uiso 1 1 calc R U . . .
H14C H 0.469480 0.130088 0.258744 0.107 Uiso 1 1 calc R U . . .
C15 C 0.3393(2) 0.2300(3) 0.24415(7) 0.0771(10) Uani 1 1 d . . . . .
H15A H 0.360458 0.294385 0.236796 0.116 Uiso 1 1 calc R U . . .
H15B H 0.343442 0.176615 0.226925 0.116 Uiso 1 1 calc R U . . .
H15C H 0.287956 0.241064 0.247009 0.116 Uiso 1 1 calc R U . . .
C16 C 0.24944(13) -0.01498(16) 0.36302(6) 0.0387(5) Uani 1 1 d . . . . .
H16 H 0.276438 0.030429 0.380514 0.046 Uiso 1 1 calc R U . . .
C17 C 0.25119(17) -0.1247(2) 0.37771(7) 0.0570(7) Uani 1 1 d . . . . .
H17A H 0.226484 -0.125614 0.398431 0.086 Uiso 1 1 calc R U . . .
H17B H 0.226463 -0.171888 0.360880 0.086 Uiso 1 1 calc R U . . .
H17C H 0.301749 -0.146680 0.383188 0.086 Uiso 1 1 calc R U . . .
C18 C 0.17068(14) 0.0222(2) 0.35834(8) 0.0542(7) Uani 1 1 d . . . . .
H18A H 0.149303 0.014722 0.379841 0.081 Uiso 1 1 calc R U . . .
H18B H 0.169285 0.094804 0.351492 0.081 Uiso 1 1 calc R U . . .
H18C H 0.142938 -0.019103 0.340675 0.081 Uiso 1 1 calc R U . . .
C19 C 0.34436(10) 0.30912(15) 0.43952(4) 0.0265(4) Uani 1 1 d . . . . .
C20 C 0.38082(11) 0.39993(17) 0.45062(5) 0.0325(4) Uani 1 1 d . . . . .
C21 C 0.40083(13) 0.4119(2) 0.48551(5) 0.0440(6) Uani 1 1 d . . . . .
H21 H 0.425800 0.472576 0.493553 0.053 Uiso 1 1 calc R U . . .
C22 C 0.38508(15) 0.3375(2) 0.50849(6) 0.0502(6) Uani 1 1 d . . . . .
H22 H 0.398841 0.347265 0.532141 0.060 Uiso 1 1 calc R U . . .
C23 C 0.34936(14) 0.2492(2) 0.49706(5) 0.0461(6) Uani 1 1 d . . . . .
H23 H 0.338839 0.198354 0.513130 0.055 Uiso 1 1 calc R U . . .
C24 C 0.32817(12) 0.23196(17) 0.46262(5) 0.0347(5) Uani 1 1 d . . . . .
C25 C 0.39903(12) 0.48600(17) 0.42706(5) 0.0379(5) Uani 1 1 d . . . . .
H25 H 0.378185 0.467669 0.403419 0.046 Uiso 1 1 calc R U . . .
C26 C 0.48104(14) 0.4981(2) 0.42712(6) 0.0538(7) Uani 1 1 d . . . . .
H26A H 0.491197 0.554186 0.411708 0.081 Uiso 1 1 calc R U . . .
H26B H 0.502867 0.514202 0.450233 0.081 Uiso 1 1 calc R U . . .
H26C H 0.501714 0.433781 0.419471 0.081 Uiso 1 1 calc R U . . .
C27 C 0.36502(19) 0.5893(2) 0.43667(8) 0.0638(8) Uani 1 1 d . . . . .
H27A H 0.377726 0.643309 0.421018 0.096 Uiso 1 1 calc R U . . .
H27B H 0.312064 0.582179 0.435057 0.096 Uiso 1 1 calc R U . . .
H27C H 0.383699 0.607931 0.460028 0.096 Uiso 1 1 calc R U . . .
C28 C 0.28779(15) 0.13412(18) 0.45077(5) 0.0432(6) Uani 1 1 d . . . . .
H28 H 0.304245 0.114268 0.428379 0.052 Uiso 1 1 calc R U . . .
C29 C 0.3045(2) 0.0432(2) 0.47534(8) 0.0781(11) Uani 1 1 d . . . . .
H29A H 0.357165 0.032348 0.479025 0.117 Uiso 1 1 calc R U . . .
H29B H 0.286116 0.058506 0.497131 0.117 Uiso 1 1 calc R U . . .
H29C H 0.280952 -0.019195 0.465506 0.117 Uiso 1 1 calc R U . . .
C30 C 0.20632(16) 0.1505(2) 0.44517(8) 0.0619(8) Uani 1 1 d . . . . .
H30A H 0.182447 0.085886 0.437581 0.093 Uiso 1 1 calc R U . . .
H30B H 0.188745 0.172648 0.466535 0.093 Uiso 1 1 calc R U . . .
H30C H 0.195106 0.203646 0.427761 0.093 Uiso 1 1 calc R U . . .
O1 O 0.43092(7) 0.12475(11) 0.39292(3) 0.0303(3) Uani 1 1 d . . . . .
Si1 Si 0.5025(3) 0.0497(3) 0.40086(14) 0.0402(9) Uani 0.533(4) 1 d . . P A 1
C31 C 0.5549(14) 0.042(2) 0.3659(6) 0.046(3) Uani 0.533(4) 1 d . . P A 1
H31 H 0.554057 0.114740 0.357805 0.056 Uiso 0.533(4) 1 calc R U P A 1
C32 C 0.6395(10) 0.0224(14) 0.3747(9) 0.090(6) Uani 0.533(4) 1 d . . P A 1
H32A H 0.656970 0.060234 0.395462 0.135 Uiso 0.533(4) 1 calc R U P A 1
H32B H 0.648425 -0.051460 0.378335 0.135 Uiso 0.533(4) 1 calc R U P A 1
H32C H 0.665333 0.046359 0.355822 0.135 Uiso 0.533(4) 1 calc R U P A 1
C33 C 0.5248(10) -0.0134(13) 0.3347(4) 0.104(6) Uani 0.533(4) 1 d . . P A 1
H33A H 0.472621 0.000738 0.330279 0.156 Uiso 0.533(4) 1 calc R U P A 1
H33B H 0.549321 0.010118 0.315344 0.156 Uiso 0.533(4) 1 calc R U P A 1
H33C H 0.532412 -0.087701 0.337858 0.156 Uiso 0.533(4) 1 calc R U P A 1
C34 C 0.5554(3) 0.1035(4) 0.44185(14) 0.0534(14) Uani 0.533(4) 1 d . . P A 1
H34 H 0.597926 0.056919 0.447752 0.064 Uiso 0.533(4) 1 calc R U P A 1
C35 C 0.5859(5) 0.2100(7) 0.4353(3) 0.075(3) Uani 0.533(4) 1 d . . P A 1
H35A H 0.612434 0.207458 0.415191 0.113 Uiso 0.533(4) 1 calc R U P A 1
H35B H 0.545874 0.259532 0.431476 0.113 Uiso 0.533(4) 1 calc R U P A 1
H35C H 0.618907 0.231514 0.455137 0.113 Uiso 0.533(4) 1 calc R U P A 1
C36 C 0.5145(4) 0.1102(6) 0.47329(15) 0.076(2) Uani 0.533(4) 1 d . . P A 1
H36A H 0.494451 0.042411 0.477940 0.115 Uiso 0.533(4) 1 calc R U P A 1
H36B H 0.547915 0.132218 0.492896 0.115 Uiso 0.533(4) 1 calc R U P A 1
H36C H 0.474881 0.160236 0.469236 0.115 Uiso 0.533(4) 1 calc R U P A 1
C37 C 0.4708(3) -0.0868(4) 0.40808(18) 0.0527(15) Uani 0.533(4) 1 d . . P A 1
H37 H 0.444155 -0.108039 0.385786 0.063 Uiso 0.533(4) 1 calc R U P A 1
C38 C 0.5326(4) -0.1653(5) 0.4147(3) 0.112(4) Uani 0.533(4) 1 d . . P A 1
H38A H 0.567382 -0.155648 0.397942 0.168 Uiso 0.533(4) 1 calc R U P A 1
H38B H 0.557310 -0.155053 0.437668 0.168 Uiso 0.533(4) 1 calc R U P A 1
H38C H 0.512669 -0.235212 0.412714 0.168 Uiso 0.533(4) 1 calc R U P A 1
C39 C 0.4167(6) -0.0999(7) 0.4334(2) 0.074(3) Uani 0.533(4) 1 d . . P A 1
H39A H 0.377610 -0.049242 0.428806 0.111 Uiso 0.533(4) 1 calc R U P A 1
H39B H 0.396244 -0.169562 0.431509 0.111 Uiso 0.533(4) 1 calc R U P A 1
H39C H 0.440885 -0.089403 0.456463 0.111 Uiso 0.533(4) 1 calc R U P A 1
Si1A Si 0.5095(3) 0.0743(4) 0.40479(12) 0.0296(7) Uani 0.467(4) 1 d . . P A 2
C31A C 0.5570(17) 0.058(2) 0.3623(8) 0.056(5) Uani 0.467(4) 1 d . . P A 2
H31A H 0.552187 0.122918 0.348701 0.067 Uiso 0.467(4) 1 calc R U P A 2
C32A C 0.6347(12) 0.0216(13) 0.3658(10) 0.084(7) Uani 0.467(4) 1 d . . P A 2
H32D H 0.665612 0.073295 0.378333 0.126 Uiso 0.467(4) 1 calc R U P A 2
H32E H 0.638552 -0.043818 0.378253 0.126 Uiso 0.467(4) 1 calc R U P A 2
H32F H 0.650542 0.011869 0.343152 0.126 Uiso 0.467(4) 1 calc R U P A 2
C33A C 0.5130(9) -0.0355(11) 0.3412(3) 0.058(3) Uani 0.467(4) 1 d . . P A 2
H33D H 0.461104 -0.018592 0.337588 0.086 Uiso 0.467(4) 1 calc R U P A 2
H33E H 0.531705 -0.044030 0.319054 0.086 Uiso 0.467(4) 1 calc R U P A 2
H33F H 0.519716 -0.099717 0.354156 0.086 Uiso 0.467(4) 1 calc R U P A 2
C34A C 0.5713(4) 0.1674(6) 0.4310(2) 0.0468(18) Uani 0.467(4) 1 d . . P A 2
H34A H 0.584742 0.222096 0.415013 0.056 Uiso 0.467(4) 1 calc R U P A 2
C35A C 0.6422(4) 0.1242(7) 0.4483(2) 0.081(2) Uani 0.467(4) 1 d . . P A 2
H35D H 0.668504 0.089216 0.431377 0.121 Uiso 0.467(4) 1 calc R U P A 2
H35E H 0.672020 0.180605 0.458701 0.121 Uiso 0.467(4) 1 calc R U P A 2
H35F H 0.631812 0.074993 0.465944 0.121 Uiso 0.467(4) 1 calc R U P A 2
C36A C 0.5323(4) 0.2202(7) 0.45719(19) 0.075(2) Uani 0.467(4) 1 d . . P A 2
H36D H 0.486366 0.248449 0.446399 0.112 Uiso 0.467(4) 1 calc R U P A 2
H36E H 0.522294 0.170598 0.474804 0.112 Uiso 0.467(4) 1 calc R U P A 2
H36F H 0.562503 0.276210 0.467561 0.112 Uiso 0.467(4) 1 calc R U P A 2
C37A C 0.4953(3) -0.0451(4) 0.42917(17) 0.0481(15) Uani 0.467(4) 1 d . . P A 2
H37A H 0.489029 -0.021940 0.452817 0.058 Uiso 0.467(4) 1 calc R U P A 2
C38A C 0.5565(4) -0.1231(6) 0.4329(3) 0.081(3) Uani 0.467(4) 1 d . . P A 2
H38D H 0.602001 -0.088354 0.441204 0.122 Uiso 0.467(4) 1 calc R U P A 2
H38E H 0.545767 -0.176408 0.449198 0.122 Uiso 0.467(4) 1 calc R U P A 2
H38F H 0.561326 -0.154814 0.410767 0.122 Uiso 0.467(4) 1 calc R U P A 2
C39A C 0.4251(6) -0.0992(7) 0.4164(3) 0.061(2) Uani 0.467(4) 1 d . . P A 2
H39D H 0.385328 -0.049046 0.413892 0.092 Uiso 0.467(4) 1 calc R U P A 2
H39E H 0.430079 -0.131003 0.394223 0.092 Uiso 0.467(4) 1 calc R U P A 2
H39F H 0.414520 -0.152597 0.432654 0.092 Uiso 0.467(4) 1 calc R U P A 2
C40 C 0.47484(16) 0.6010(2) 0.31528(11) 0.0733(11) Uani 1 1 d . . . . .
H40 H 0.523813 0.618403 0.327109 0.088 Uiso 1 1 calc R U . . .
C41 C 0.47608(15) 0.5409(3) 0.28701(9) 0.0724(11) Uani 1 1 d . . . . .
H41 H 0.525946 0.521549 0.281751 0.087 Uiso 1 1 calc R U . . .
C42 C 0.4190(2) 0.5364(4) 0.25687(10) 0.1129(19) Uani 1 1 d . . . . .
H42A H 0.422358 0.600039 0.243324 0.135 Uiso 1 1 calc R U . . .
H42B H 0.430168 0.477621 0.242336 0.135 Uiso 1 1 calc R U . . .
C43 C 0.34282(15) 0.5253(2) 0.26512(7) 0.0576(7) Uani 1 1 d . . . . .
H43A H 0.315375 0.484404 0.246891 0.069 Uiso 1 1 calc R U . . .
H43B H 0.320443 0.594652 0.264917 0.069 Uiso 1 1 calc R U . . .
C44 C 0.33420(11) 0.47490(18) 0.29900(6) 0.0388(5) Uani 1 1 d . . . . .
H44 H 0.302760 0.412063 0.297379 0.047 Uiso 1 1 calc R U . . .
C45 C 0.33709(13) 0.52467(18) 0.32931(7) 0.0421(5) Uani 1 1 d . . . . .
H45 H 0.307206 0.492760 0.346148 0.051 Uiso 1 1 calc R U . . .
C46 C 0.3515(2) 0.6376(2) 0.33444(10) 0.0731(9) Uani 1 1 d . . . . .
H46A H 0.308507 0.676098 0.324092 0.088 Uiso 1 1 calc R U . . .
H46B H 0.356627 0.651967 0.359191 0.088 Uiso 1 1 calc R U . . .
C47 C 0.4168(2) 0.6781(3) 0.32010(16) 0.121(2) Uani 1 1 d . . . . .
H47A H 0.438235 0.733227 0.335318 0.145 Uiso 1 1 calc R U . . .
H47B H 0.400971 0.710031 0.297761 0.145 Uiso 1 1 calc R U . . .
Al2 Al 0.12636(3) 0.55722(4) 0.62467(2) 0.02100(11) Uani 1 1 d . . . . .
N101 N 0.17625(8) 0.63644(12) 0.66087(4) 0.0251(3) Uani 1 1 d . . . . .
N102 N 0.21001(8) 0.50846(12) 0.60547(4) 0.0258(3) Uani 1 1 d . . . . .
Ni2 Ni 0.06978(2) 0.76967(2) 0.56474(2) 0.03981(8) Uani 1 1 d . . . . .
C101 C 0.06837(11) 0.64819(15) 0.59286(5) 0.0282(4) Uani 1 1 d . . . . .
P101 P -0.01486(3) 0.66244(5) 0.57538(2) 0.04267(14) Uani 1 1 d . . . . .
O101 O 0.07965(7) 0.45435(10) 0.63842(3) 0.0283(3) Uani 1 1 d . . . . .
Si2 Si 0.00475(3) 0.38753(4) 0.63493(2) 0.02834(12) Uani 1 1 d . . . . .
C102 C 0.23774(11) 0.68345(15) 0.65448(5) 0.0286(4) Uani 1 1 d . . . . .
C103 C 0.27605(11) 0.65790(16) 0.62699(5) 0.0307(4) Uani 1 1 d . . . . .
H103 H 0.312168 0.705666 0.621836 0.037 Uiso 1 1 calc R U . . .
C104 C 0.26762(10) 0.57055(16) 0.60617(5) 0.0305(4) Uani 1 1 d . . . . .
C105 C 0.27065(13) 0.76807(18) 0.67742(6) 0.0431(5) Uani 1 1 d . . . . .
H10A H 0.315144 0.793131 0.668823 0.065 Uiso 1 1 calc R U . . .
H10B H 0.235891 0.824896 0.677785 0.065 Uiso 1 1 calc R U . . .
H10C H 0.282272 0.741102 0.700537 0.065 Uiso 1 1 calc R U . . .
C106 C 0.32897(12) 0.5477(2) 0.58516(7) 0.0470(6) Uani 1 1 d . . . . .
H10D H 0.366107 0.601485 0.588971 0.071 Uiso 1 1 calc R U . . .
H10E H 0.350406 0.480725 0.591851 0.071 Uiso 1 1 calc R U . . .
H10F H 0.310284 0.546038 0.560987 0.071 Uiso 1 1 calc R U . . .
C107 C 0.14759(11) 0.65904(16) 0.69300(5) 0.0315(4) Uani 1 1 d . . . . .
C108 C 0.10088(13) 0.74287(18) 0.69538(6) 0.0398(5) Uani 1 1 d . . . . .
C109 C 0.07533(16) 0.7616(2) 0.72705(7) 0.0567(7) Uani 1 1 d . . . . .
H109 H 0.043728 0.818285 0.729276 0.068 Uiso 1 1 calc R U . . .
C110 C 0.09469(18) 0.7005(3) 0.75476(7) 0.0655(8) Uani 1 1 d . . . . .
H110 H 0.076563 0.714729 0.775862 0.079 Uiso 1 1 calc R U . . .
C111 C 0.14025(17) 0.6187(2) 0.75195(6) 0.0588(7) Uani 1 1 d . . . . .
H111 H 0.153203 0.576518 0.771309 0.071 Uiso 1 1 calc R U . . .
C112 C 0.16843(14) 0.59530(19) 0.72125(5) 0.0432(5) Uani 1 1 d . . . . .
C113 C 0.07673(14) 0.81452(19) 0.66605(6) 0.0458(6) Uani 1 1 d . . . . .
H113 H 0.099102 0.789612 0.645615 0.055 Uiso 1 1 calc R U . . .
C114 C -0.00545(16) 0.8129(3) 0.65738(8) 0.0653(8) Uani 1 1 d . . . . .
H11A H -0.019150 0.859969 0.638360 0.098 Uiso 1 1 calc R U . . .
H11B H -0.021215 0.742886 0.650924 0.098 Uiso 1 1 calc R U . . .
H11C H -0.028851 0.834886 0.677273 0.098 Uiso 1 1 calc R U . . .
C115 C 0.1028(2) 0.9259(2) 0.67332(9) 0.0723(9) Uani 1 1 d . . . . .
H11D H 0.086153 0.969823 0.653833 0.108 Uiso 1 1 calc R U . . .
H11E H 0.082776 0.951597 0.693696 0.108 Uiso 1 1 calc R U . . .
H11F H 0.155962 0.927253 0.677055 0.108 Uiso 1 1 calc R U . . .
C116 C 0.22004(18) 0.5055(2) 0.71943(7) 0.0600(8) Uani 1 1 d . . . . .
H116 H 0.211779 0.476666 0.695862 0.072 Uiso 1 1 calc R U . . .
C117 C 0.2083(2) 0.4182(3) 0.74413(8) 0.0844(11) Uani 1 1 d . . . . .
H11G H 0.243427 0.363104 0.741548 0.127 Uiso 1 1 calc R U . . .
H11H H 0.215010 0.444421 0.767530 0.127 Uiso 1 1 calc R U . . .
H11I H 0.158867 0.391156 0.739179 0.127 Uiso 1 1 calc R U . . .
C118 C 0.2993(2) 0.5405(3) 0.72526(12) 0.0974(14) Uani 1 1 d . . . . .
H11J H 0.331322 0.480869 0.723931 0.146 Uiso 1 1 calc R U . . .
H11K H 0.308774 0.590829 0.707767 0.146 Uiso 1 1 calc R U . . .
H11L H 0.308627 0.572320 0.747811 0.146 Uiso 1 1 calc R U . . .
C119 C 0.21016(10) 0.41201(16) 0.58686(5) 0.0315(4) Uani 1 1 d . . . . .
C120 C 0.19035(12) 0.41079(17) 0.55147(6) 0.0379(5) Uani 1 1 d . . . . .
C121 C 0.19131(15) 0.3160(2) 0.53477(7) 0.0525(7) Uani 1 1 d . . . . .
H121 H 0.178017 0.313239 0.510877 0.063 Uiso 1 1 calc R U . . .
C122 C 0.21097(17) 0.2268(2) 0.55200(8) 0.0586(8) Uani 1 1 d . . . . .
H122 H 0.211449 0.163524 0.539967 0.070 Uiso 1 1 calc R U . . .
C123 C 0.23013(14) 0.22872(18) 0.58685(7) 0.0486(6) Uani 1 1 d . . . . .
H123 H 0.243468 0.166449 0.598528 0.058 Uiso 1 1 calc R U . . .
C124 C 0.23010(11) 0.32113(17) 0.60511(6) 0.0373(5) Uani 1 1 d . . . . .
C125 C 0.16860(13) 0.50622(19) 0.53077(5) 0.0409(5) Uani 1 1 d . . . . .
H125 H 0.171631 0.566541 0.546614 0.049 Uiso 1 1 calc R U . . .
C126 C 0.09062(15) 0.4990(2) 0.51383(6) 0.0558(7) Uani 1 1 d . . . . .
H12A H 0.078424 0.561808 0.500692 0.084 Uiso 1 1 calc R U . . .
H12B H 0.086028 0.439213 0.498572 0.084 Uiso 1 1 calc R U . . .
H12C H 0.057358 0.491166 0.531343 0.084 Uiso 1 1 calc R U . . .
C127 C 0.22058(17) 0.5261(2) 0.50350(7) 0.0568(7) Uani 1 1 d . . . . .
H12D H 0.205146 0.588219 0.490563 0.085 Uiso 1 1 calc R U . . .
H12E H 0.270069 0.535831 0.514584 0.085 Uiso 1 1 calc R U . . .
H12F H 0.219557 0.467030 0.488019 0.085 Uiso 1 1 calc R U . . .
C128 C 0.25159(14) 0.32230(19) 0.64317(7) 0.0471(6) Uani 1 1 d . . . . .
H128 H 0.220726 0.375222 0.653075 0.057 Uiso 1 1 calc R U . . .
C129 C 0.23830(17) 0.2189(2) 0.66072(8) 0.0610(7) Uani 1 1 d . . . . .
H12G H 0.253283 0.224847 0.685206 0.092 Uiso 1 1 calc R U . . .
H12H H 0.186527 0.201591 0.657018 0.092 Uiso 1 1 calc R U . . .
H12I H 0.266640 0.164569 0.651096 0.092 Uiso 1 1 calc R U . . .
C130 C 0.33032(17) 0.3541(3) 0.65217(10) 0.0774(10) Uani 1 1 d . . . . .
H13A H 0.341882 0.353840 0.676975 0.116 Uiso 1 1 calc R U . . .
H13B H 0.362174 0.305523 0.641952 0.116 Uiso 1 1 calc R U . . .
H13C H 0.337663 0.423542 0.643402 0.116 Uiso 1 1 calc R U . . .
C131 C -0.06637(11) 0.46603(17) 0.65443(5) 0.0346(5) Uani 1 1 d . . . . .
H131 H -0.080576 0.522632 0.637860 0.042 Uiso 1 1 calc R U . . .
C132 C -0.13693(13) 0.4086(2) 0.65949(7) 0.0514(6) Uani 1 1 d . . . . .
H13D H -0.155771 0.374907 0.638149 0.077 Uiso 1 1 calc R U . . .
H13E H -0.127060 0.356574 0.677365 0.077 Uiso 1 1 calc R U . . .
H13F H -0.172976 0.457756 0.666189 0.077 Uiso 1 1 calc R U . . .
C133 C -0.03622(14) 0.5191(2) 0.68752(6) 0.0482(6) Uani 1 1 d . . . . .
H13G H 0.008759 0.555486 0.684008 0.072 Uiso 1 1 calc R U . . .
H13H H -0.071996 0.568552 0.694293 0.072 Uiso 1 1 calc R U . . .
H13I H -0.026080 0.467369 0.705469 0.072 Uiso 1 1 calc R U . . .
C134 C 0.02771(13) 0.25930(17) 0.65619(7) 0.0431(5) Uani 1 1 d . . . . .
H134 H 0.066697 0.229218 0.643564 0.052 Uiso 1 1 calc R U . . .
C135 C -0.03340(15) 0.1783(2) 0.65335(10) 0.0685(9) Uani 1 1 d . . . . .
H13J H -0.054446 0.172756 0.629567 0.103 Uiso 1 1 calc R U . . .
H13K H -0.013496 0.111446 0.661161 0.103 Uiso 1 1 calc R U . . .
H13L H -0.071168 0.199298 0.667505 0.103 Uiso 1 1 calc R U . . .
C136 C 0.06169(19) 0.2704(2) 0.69249(7) 0.0644(8) Uani 1 1 d . . . . .
H13M H 0.100317 0.322251 0.693546 0.097 Uiso 1 1 calc R U . . .
H13N H 0.024567 0.291939 0.706913 0.097 Uiso 1 1 calc R U . . .
H13O H 0.082239 0.204087 0.700569 0.097 Uiso 1 1 calc R U . . .
C137 C -0.02479(13) 0.36419(17) 0.58814(6) 0.0393(5) Uani 1 1 d . . . . .
H137 H -0.015692 0.430549 0.576459 0.047 Uiso 1 1 calc R U . . .
C138 C -0.10498(14) 0.3383(2) 0.57745(7) 0.0533(6) Uani 1 1 d . . . . .
H13P H -0.135917 0.389299 0.587151 0.080 Uiso 1 1 calc R U . . .
H13Q H -0.114354 0.339614 0.552555 0.080 Uiso 1 1 calc R U . . .
H13R H -0.115811 0.269552 0.585810 0.080 Uiso 1 1 calc R U . . .
C139 C 0.02320(15) 0.2845(2) 0.57295(7) 0.0553(7) Uani 1 1 d . . . . .
H13S H 0.074409 0.300786 0.579727 0.083 Uiso 1 1 calc R U . . .
H13T H 0.012261 0.215777 0.581317 0.083 Uiso 1 1 calc R U . . .
H13U H 0.013718 0.285839 0.548063 0.083 Uiso 1 1 calc R U . . .
C140 C 0.0401(2) 0.8572(2) 0.52006(8) 0.0758(10) Uani 1 1 d . . . . .
H140 H -0.000429 0.827626 0.504218 0.091 Uiso 1 1 calc R U . . .
C141 C 0.0190(2) 0.9070(2) 0.54777(9) 0.0786(10) Uani 1 1 d . . . . .
H141 H -0.034680 0.908264 0.548879 0.094 Uiso 1 1 calc R U . . .
C142 C 0.0605(3) 0.9924(2) 0.56763(11) 0.1034(16) Uani 1 1 d . . . . .
H14D H 0.038780 1.003048 0.589192 0.124 Uiso 1 1 calc R U . . .
H14E H 0.053914 1.056938 0.554309 0.124 Uiso 1 1 calc R U . . .
C143 C 0.1424(3) 0.9727(2) 0.57613(10) 0.0908(13) Uani 1 1 d . . . . .
H14F H 0.168433 1.001452 0.557651 0.109 Uiso 1 1 calc R U . . .
H14G H 0.159621 1.009846 0.597374 0.109 Uiso 1 1 calc R U . . .
C144 C 0.16143(18) 0.8609(2) 0.58052(7) 0.0590(8) Uani 1 1 d . . . . .
H144 H 0.186704 0.842493 0.603385 0.071 Uiso 1 1 calc R U . . .
C145 C 0.17678(17) 0.7981(2) 0.55491(7) 0.0574(7) Uani 1 1 d . . . . .
H145 H 0.211602 0.741358 0.562128 0.069 Uiso 1 1 calc R U . . .
C146 C 0.1737(2) 0.8264(3) 0.51756(8) 0.0852(12) Uani 1 1 d . . . . .
H14H H 0.175641 0.762258 0.504129 0.102 Uiso 1 1 calc R U . . .
H14I H 0.217329 0.867497 0.514125 0.102 Uiso 1 1 calc R U . . .
C147 C 0.1066(3) 0.8871(3) 0.50372(9) 0.0957(14) Uani 1 1 d . . . . .
H14J H 0.116011 0.961520 0.507544 0.115 Uiso 1 1 calc R U . . .
H14K H 0.097300 0.875732 0.478851 0.115 Uiso 1 1 calc R U . . .


_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
Al1 O1 1.7087(14) . ?
Al1 N1 1.9049(16) . ?
Al1 N2 1.9167(15) . ?
Al1 C1 1.9567(19) . ?
N1 C2 1.340(2) . ?
N1 C7 1.453(2) . ?
N2 C4 1.331(2) . ?
N2 C19 1.454(2) . ?
Ni1 C1 1.9361(18) . ?
Ni1 C45 2.096(2) . ?
Ni1 C41 2.098(2) . ?
Ni1 C44 2.100(2) . ?
Ni1 C40 2.101(3) . ?
Ni1 P1 2.1720(6) . ?
C1 P1 1.6281(19) . ?
C2 C3 1.392(3) . ?
C2 C5 1.511(3) . ?
C3 C4 1.402(3) . ?
C3 H3 0.9500 . ?
C4 C6 1.510(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.401(3) . ?
C7 C12 1.409(3) . ?
C8 C9 1.403(3) . ?
C8 C13 1.516(3) . ?
C9 C10 1.370(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(3) . ?
C11 H11 0.9500 . ?
C12 C16 1.522(3) . ?
C13 C15 1.531(4) . ?
C13 C14 1.537(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.528(4) . ?
C16 C17 1.537(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.405(3) . ?
C19 C24 1.409(3) . ?
C20 C21 1.397(3) . ?
C20 C25 1.515(3) . ?
C21 C22 1.378(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 C28 1.521(3) . ?
C25 C26 1.526(3) . ?
C25 C27 1.546(4) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.516(4) . ?
C28 C29 1.538(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 . ?
O1 Si1A 1.618(6) . ?
O1 Si1 1.648(6) . ?
Si1 C31 1.78(3) . ?
Si1 C37 1.898(7) . ?
Si1 C34 1.931(7) . ?
C31 C33 1.48(3) . ?
C31 C32 1.59(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.525(8) . ?
C34 C36 1.526(9) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.500(11) . ?
C37 C38 1.533(8) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Si1A C37A 1.859(7) . ?
Si1A C34A 1.893(10) . ?
Si1A C31A 1.99(3) . ?
C31A C32A 1.51(4) . ?
C31A C33A 1.64(4) . ?
C31A H31A 1.0000 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A C36A 1.491(12) . ?
C34A C35A 1.519(9) . ?
C34A H34A 1.0000 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A C39A 1.515(12) . ?
C37A C38A 1.515(9) . ?
C37A H37A 1.0000 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40 C41 1.364(5) . ?
C40 C47 1.496(5) . ?
C40 H40 1.0000 . ?
C41 C42 1.505(4) . ?
C41 H41 1.0000 . ?
C42 C43 1.488(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.514(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.356(4) . ?
C44 H44 1.0000 . ?
C45 C46 1.499(4) . ?
C45 H45 1.0000 . ?
C46 C47 1.486(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
Al2 O101 1.7108(14) . ?
Al2 N102 1.9050(16) . ?
Al2 N101 1.9155(16) . ?
Al2 C101 1.958(2) . ?
N101 C102 1.340(3) . ?
N101 C107 1.458(2) . ?
N102 C104 1.335(2) . ?
N102 C119 1.452(2) . ?
Ni2 C101 1.9303(19) . ?
Ni2 C141 2.091(3) . ?
Ni2 C145 2.093(3) . ?
Ni2 C144 2.107(3) . ?
Ni2 C140 2.121(3) . ?
Ni2 P101 2.1707(7) . ?
C101 P101 1.630(2) . ?
O101 Si2 1.6289(14) . ?
Si2 C134 1.892(2) . ?
Si2 C131 1.893(2) . ?
Si2 C137 1.894(2) . ?
C102 C103 1.400(3) . ?
C102 C105 1.510(3) . ?
C103 C104 1.399(3) . ?
C103 H103 0.9500 . ?
C104 C106 1.507(3) . ?
C105 H10A 0.9800 . ?
C105 H10B 0.9800 . ?
C105 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?
C107 C108 1.399(3) . ?
C107 C112 1.409(3) . ?
C108 C109 1.406(3) . ?
C108 C113 1.515(3) . ?
C109 C110 1.368(4) . ?
C109 H109 0.9500 . ?
C110 C111 1.368(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.404(3) . ?
C111 H111 0.9500 . ?
C112 C116 1.513(4) . ?
C113 C114 1.523(4) . ?
C113 C115 1.542(4) . ?
C113 H113 1.0000 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 C117 1.526(4) . ?
C116 C118 1.530(5) . ?
C116 H116 1.0000 . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C119 C120 1.407(3) . ?
C119 C124 1.411(3) . ?
C120 C121 1.397(3) . ?
C120 C125 1.514(4) . ?
C121 C122 1.372(4) . ?
C121 H121 0.9500 . ?
C122 C123 1.384(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.400(3) . ?
C123 H123 0.9500 . ?
C124 C128 1.513(3) . ?
C125 C126 1.527(4) . ?
C125 C127 1.542(3) . ?
C125 H125 1.0000 . ?
C126 H12A 0.9800 . ?
C126 H12B 0.9800 . ?
C126 H12C 0.9800 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
C128 C130 1.520(4) . ?
C128 C129 1.543(4) . ?
C128 H128 1.0000 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C129 H12I 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 C133 1.529(3) . ?
C131 C132 1.536(3) . ?
C131 H131 1.0000 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 C136 1.509(4) . ?
C134 C135 1.539(3) . ?
C134 H134 1.0000 . ?
C135 H13J 0.9800 . ?
C135 H13K 0.9800 . ?
C135 H13L 0.9800 . ?
C136 H13M 0.9800 . ?
C136 H13N 0.9800 . ?
C136 H13O 0.9800 . ?
C137 C139 1.528(3) . ?
C137 C138 1.536(3) . ?
C137 H137 1.0000 . ?
C138 H13P 0.9800 . ?
C138 H13Q 0.9800 . ?
C138 H13R 0.9800 . ?
C139 H13S 0.9800 . ?
C139 H13T 0.9800 . ?
C139 H13U 0.9800 . ?
C140 C141 1.364(5) . ?
C140 C147 1.502(6) . ?
C140 H140 1.0000 . ?
C141 C142 1.517(6) . ?
C141 H141 1.0000 . ?
C142 C143 1.540(6) . ?
C142 H14D 0.9900 . ?
C142 H14E 0.9900 . ?
C143 C144 1.499(4) . ?
C143 H14F 0.9900 . ?
C143 H14G 0.9900 . ?
C144 C145 1.353(4) . ?
C144 H144 1.0000 . ?
C145 C146 1.515(4) . ?
C145 H145 1.0000 . ?
C146 C147 1.522(6) . ?
C146 H14H 0.9900 . ?
C146 H14I 0.9900 . ?
C147 H14J 0.9900 . ?
C147 H14K 0.9900 . ?

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 Al1 N1 111.41(7) . . ?
O1 Al1 N2 112.94(7) . . ?
N1 Al1 N2 96.68(7) . . ?
O1 Al1 C1 115.08(8) . . ?
N1 Al1 C1 109.30(7) . . ?
N2 Al1 C1 109.90(7) . . ?
C2 N1 C7 118.61(15) . . ?
C2 N1 Al1 118.52(12) . . ?
C7 N1 Al1 122.46(12) . . ?
C4 N2 C19 117.97(15) . . ?
C4 N2 Al1 118.88(12) . . ?
C19 N2 Al1 122.79(12) . . ?
C1 Ni1 C45 108.50(8) . . ?
C1 Ni1 C41 149.61(12) . . ?
C45 Ni1 C41 100.44(12) . . ?
C1 Ni1 C44 111.89(8) . . ?
C45 Ni1 C44 37.71(10) . . ?
C41 Ni1 C44 85.55(10) . . ?
C1 Ni1 C40 151.48(11) . . ?
C45 Ni1 C40 85.37(12) . . ?
C41 Ni1 C40 37.92(14) . . ?
C44 Ni1 C40 94.44(10) . . ?
C1 Ni1 P1 46.26(6) . . ?
C45 Ni1 P1 150.95(7) . . ?
C41 Ni1 P1 107.42(9) . . ?
C44 Ni1 P1 151.00(7) . . ?
C40 Ni1 P1 111.85(8) . . ?
P1 C1 Ni1 74.53(7) . . ?
P1 C1 Al1 141.08(11) . . ?
Ni1 C1 Al1 144.29(11) . . ?
C1 P1 Ni1 59.21(7) . . ?
N1 C2 C3 123.06(16) . . ?
N1 C2 C5 120.58(16) . . ?
C3 C2 C5 116.35(17) . . ?
C2 C3 C4 127.68(17) . . ?
C2 C3 H3 116.2 . . ?
C4 C3 H3 116.2 . . ?
N2 C4 C3 123.27(16) . . ?
N2 C4 C6 121.07(17) . . ?
C3 C4 C6 115.66(17) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 121.32(18) . . ?
C8 C7 N1 120.20(18) . . ?
C12 C7 N1 118.48(17) . . ?
C7 C8 C9 118.0(2) . . ?
C7 C8 C13 123.53(18) . . ?
C9 C8 C13 118.5(2) . . ?
C10 C9 C8 121.2(2) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 121.6(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 117.8(2) . . ?
C11 C12 C16 120.5(2) . . ?
C7 C12 C16 121.76(17) . . ?
C8 C13 C15 111.3(2) . . ?
C8 C13 C14 111.0(2) . . ?
C15 C13 C14 110.6(2) . . ?
C8 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C18 112.8(2) . . ?
C12 C16 C17 113.3(2) . . ?
C18 C16 C17 108.6(2) . . ?
C12 C16 H16 107.3 . . ?
C18 C16 H16 107.3 . . ?
C17 C16 H16 107.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 121.54(17) . . ?
C20 C19 N2 120.39(17) . . ?
C24 C19 N2 118.07(17) . . ?
C21 C20 C19 118.0(2) . . ?
C21 C20 C25 118.10(19) . . ?
C19 C20 C25 123.93(17) . . ?
C22 C21 C20 121.3(2) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.9(2) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C19 117.5(2) . . ?
C23 C24 C28 120.8(2) . . ?
C19 C24 C28 121.74(18) . . ?
C20 C25 C26 111.3(2) . . ?
C20 C25 C27 111.41(19) . . ?
C26 C25 C27 110.0(2) . . ?
C20 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C24 112.1(2) . . ?
C30 C28 C29 109.2(2) . . ?
C24 C28 C29 112.8(2) . . ?
C30 C28 H28 107.5 . . ?
C24 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
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 . . ?
Si1A O1 Al1 147.61(19) . . ?
Si1 O1 Al1 154.8(2) . . ?
O1 Si1 C31 112.5(9) . . ?
O1 Si1 C37 109.0(3) . . ?
C31 Si1 C37 105.5(9) . . ?
O1 Si1 C34 105.7(3) . . ?
C31 Si1 C34 113.8(9) . . ?
C37 Si1 C34 110.5(4) . . ?
C33 C31 C32 112(2) . . ?
C33 C31 Si1 119.1(17) . . ?
C32 C31 Si1 116.6(18) . . ?
C33 C31 H31 101.6 . . ?
C32 C31 H31 101.6 . . ?
Si1 C31 H31 101.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 108.1(6) . . ?
C35 C34 Si1 110.5(4) . . ?
C36 C34 Si1 116.8(4) . . ?
C35 C34 H34 107.0 . . ?
C36 C34 H34 107.0 . . ?
Si1 C34 H34 107.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 110.6(6) . . ?
C39 C37 Si1 116.4(5) . . ?
C38 C37 Si1 114.1(5) . . ?
C39 C37 H37 104.8 . . ?
C38 C37 H37 104.8 . . ?
Si1 C37 H37 104.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 Si1A C37A 108.3(3) . . ?
O1 Si1A C34A 111.8(4) . . ?
C37A Si1A C34A 111.1(4) . . ?
O1 Si1A C31A 105.3(9) . . ?
C37A Si1A C31A 116.6(9) . . ?
C34A Si1A C31A 103.6(10) . . ?
C32A C31A C33A 104(2) . . ?
C32A C31A Si1A 117(2) . . ?
C33A C31A Si1A 105.6(16) . . ?
C32A C31A H31A 109.9 . . ?
C33A C31A H31A 109.9 . . ?
Si1A C31A H31A 109.9 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C36A C34A C35A 108.5(7) . . ?
C36A C34A Si1A 111.3(5) . . ?
C35A C34A Si1A 116.9(6) . . ?
C36A C34A H34A 106.5 . . ?
C35A C34A H34A 106.5 . . ?
Si1A C34A H34A 106.5 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C34A C36A H36D 109.5 . . ?
C34A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C34A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C39A C37A C38A 109.2(6) . . ?
C39A C37A Si1A 112.2(5) . . ?
C38A C37A Si1A 117.4(5) . . ?
C39A C37A H37A 105.7 . . ?
C38A C37A H37A 105.7 . . ?
Si1A C37A H37A 105.7 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C41 C40 C47 124.2(4) . . ?
C41 C40 Ni1 70.90(16) . . ?
C47 C40 Ni1 109.3(2) . . ?
C41 C40 H40 114.7 . . ?
C47 C40 H40 114.7 . . ?
Ni1 C40 H40 114.7 . . ?
C40 C41 C42 126.6(4) . . ?
C40 C41 Ni1 71.18(17) . . ?
C42 C41 Ni1 106.84(18) . . ?
C40 C41 H41 114.3 . . ?
C42 C41 H41 114.3 . . ?
Ni1 C41 H41 114.3 . . ?
C43 C42 C41 115.6(3) . . ?
C43 C42 H42A 108.4 . . ?
C41 C42 H42A 108.4 . . ?
C43 C42 H42B 108.4 . . ?
C41 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C42 C43 C44 115.4(2) . . ?
C42 C43 H43A 108.4 . . ?
C44 C43 H43A 108.4 . . ?
C42 C43 H43B 108.4 . . ?
C44 C43 H43B 108.4 . . ?
H43A C43 H43B 107.5 . . ?
C45 C44 C43 125.2(2) . . ?
C45 C44 Ni1 70.98(13) . . ?
C43 C44 Ni1 109.08(15) . . ?
C45 C44 H44 114.3 . . ?
C43 C44 H44 114.3 . . ?
Ni1 C44 H44 114.3 . . ?
C44 C45 C46 125.1(2) . . ?
C44 C45 Ni1 71.30(13) . . ?
C46 C45 Ni1 107.37(19) . . ?
C44 C45 H45 114.7 . . ?
C46 C45 H45 114.7 . . ?
Ni1 C45 H45 114.7 . . ?
C47 C46 C45 115.8(3) . . ?
C47 C46 H46A 108.3 . . ?
C45 C46 H46A 108.3 . . ?
C47 C46 H46B 108.3 . . ?
C45 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C46 C47 C40 115.9(3) . . ?
C46 C47 H47A 108.3 . . ?
C40 C47 H47A 108.3 . . ?
C46 C47 H47B 108.3 . . ?
C40 C47 H47B 108.3 . . ?
H47A C47 H47B 107.4 . . ?
O101 Al2 N102 109.13(7) . . ?
O101 Al2 N101 113.67(7) . . ?
N102 Al2 N101 97.37(7) . . ?
O101 Al2 C101 114.41(8) . . ?
N102 Al2 C101 110.97(8) . . ?
N101 Al2 C101 110.01(8) . . ?
C102 N101 C107 117.99(16) . . ?
C102 N101 Al2 117.06(13) . . ?
C107 N101 Al2 124.50(13) . . ?
C104 N102 C119 119.05(15) . . ?
C104 N102 Al2 118.27(13) . . ?
C119 N102 Al2 122.30(12) . . ?
C101 Ni2 C141 147.88(13) . . ?
C101 Ni2 C145 108.84(10) . . ?
C141 Ni2 C145 101.06(15) . . ?
C101 Ni2 C144 110.43(10) . . ?
C141 Ni2 C144 86.32(15) . . ?
C145 Ni2 C144 37.58(11) . . ?
C101 Ni2 C140 153.88(12) . . ?
C141 Ni2 C140 37.77(13) . . ?
C145 Ni2 C140 85.21(14) . . ?
C144 Ni2 C140 94.20(13) . . ?
C101 Ni2 P101 46.37(6) . . ?
C141 Ni2 P101 107.43(13) . . ?
C145 Ni2 P101 150.11(9) . . ?
C144 Ni2 P101 151.41(8) . . ?
C140 Ni2 P101 112.14(11) . . ?
P101 C101 Ni2 74.61(8) . . ?
P101 C101 Al2 140.18(12) . . ?
Ni2 C101 Al2 145.20(11) . . ?
C101 P101 Ni2 59.02(7) . . ?
Si2 O101 Al2 147.54(10) . . ?
O101 Si2 C134 106.41(9) . . ?
O101 Si2 C131 107.60(9) . . ?
C134 Si2 C131 115.20(10) . . ?
O101 Si2 C137 108.72(9) . . ?
C134 Si2 C137 108.65(11) . . ?
C131 Si2 C137 110.04(10) . . ?
N101 C102 C103 123.41(17) . . ?
N101 C102 C105 120.96(18) . . ?
C103 C102 C105 115.64(18) . . ?
C104 C103 C102 127.90(18) . . ?
C104 C103 H103 116.0 . . ?
C102 C103 H103 116.0 . . ?
N102 C104 C103 122.63(17) . . ?
N102 C104 C106 121.21(18) . . ?
C103 C104 C106 116.13(18) . . ?
C102 C105 H10A 109.5 . . ?
C102 C105 H10B 109.5 . . ?
H10A C105 H10B 109.5 . . ?
C102 C105 H10C 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
C104 C106 H10D 109.5 . . ?
C104 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C104 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
C108 C107 C112 121.44(19) . . ?
C108 C107 N101 120.06(18) . . ?
C112 C107 N101 118.51(18) . . ?
C107 C108 C109 117.7(2) . . ?
C107 C108 C113 124.01(19) . . ?
C109 C108 C113 118.3(2) . . ?
C110 C109 C108 121.8(3) . . ?
C110 C109 H109 119.1 . . ?
C108 C109 H109 119.1 . . ?
C111 C110 C109 119.7(2) . . ?
C111 C110 H110 120.1 . . ?
C109 C110 H110 120.1 . . ?
C110 C111 C112 121.9(3) . . ?
C110 C111 H111 119.1 . . ?
C112 C111 H111 119.1 . . ?
C111 C112 C107 117.5(2) . . ?
C111 C112 C116 120.2(2) . . ?
C107 C112 C116 122.3(2) . . ?
C108 C113 C114 111.6(2) . . ?
C108 C113 C115 111.9(2) . . ?
C114 C113 C115 109.8(2) . . ?
C108 C113 H113 107.8 . . ?
C114 C113 H113 107.8 . . ?
C115 C113 H113 107.8 . . ?
C113 C114 H11A 109.5 . . ?
C113 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C113 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C113 C115 H11D 109.5 . . ?
C113 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C113 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C112 C116 C117 114.0(3) . . ?
C112 C116 C118 111.4(3) . . ?
C117 C116 C118 109.0(3) . . ?
C112 C116 H116 107.4 . . ?
C117 C116 H116 107.4 . . ?
C118 C116 H116 107.4 . . ?
C116 C117 H11G 109.5 . . ?
C116 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C116 C118 H11J 109.5 . . ?
C116 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C116 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C120 C119 C124 121.62(19) . . ?
C120 C119 N102 119.91(19) . . ?
C124 C119 N102 118.47(18) . . ?
C121 C120 C119 117.6(2) . . ?
C121 C120 C125 118.8(2) . . ?
C119 C120 C125 123.56(19) . . ?
C122 C121 C120 121.7(2) . . ?
C122 C121 H121 119.2 . . ?
C120 C121 H121 119.2 . . ?
C121 C122 C123 120.3(2) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C122 C123 C124 120.9(2) . . ?
C122 C123 H123 119.6 . . ?
C124 C123 H123 119.6 . . ?
C123 C124 C119 117.9(2) . . ?
C123 C124 C128 120.4(2) . . ?
C119 C124 C128 121.71(19) . . ?
C120 C125 C126 111.7(2) . . ?
C120 C125 C127 111.4(2) . . ?
C126 C125 C127 109.6(2) . . ?
C120 C125 H125 108.0 . . ?
C126 C125 H125 108.0 . . ?
C127 C125 H125 108.0 . . ?
C125 C126 H12A 109.5 . . ?
C125 C126 H12B 109.5 . . ?
H12A C126 H12B 109.5 . . ?
C125 C126 H12C 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
C125 C127 H12D 109.5 . . ?
C125 C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
C125 C127 H12F 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C124 C128 C130 112.2(2) . . ?
C124 C128 C129 113.6(2) . . ?
C130 C128 C129 109.1(2) . . ?
C124 C128 H128 107.2 . . ?
C130 C128 H128 107.2 . . ?
C129 C128 H128 107.2 . . ?
C128 C129 H12G 109.5 . . ?
C128 C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C128 C129 H12I 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
C128 C130 H13A 109.5 . . ?
C128 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C133 C131 C132 110.15(19) . . ?
C133 C131 Si2 112.62(15) . . ?
C132 C131 Si2 115.52(17) . . ?
C133 C131 H131 105.9 . . ?
C132 C131 H131 105.9 . . ?
Si2 C131 H131 105.9 . . ?
C131 C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C131 C133 H13G 109.5 . . ?
C131 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C131 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C136 C134 C135 111.2(2) . . ?
C136 C134 Si2 112.87(18) . . ?
C135 C134 Si2 116.10(18) . . ?
C136 C134 H134 105.2 . . ?
C135 C134 H134 105.2 . . ?
Si2 C134 H134 105.2 . . ?
C134 C135 H13J 109.5 . . ?
C134 C135 H13K 109.5 . . ?
H13J C135 H13K 109.5 . . ?
C134 C135 H13L 109.5 . . ?
H13J C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
C134 C136 H13M 109.5 . . ?
C134 C136 H13N 109.5 . . ?
H13M C136 H13N 109.5 . . ?
C134 C136 H13O 109.5 . . ?
H13M C136 H13O 109.5 . . ?
H13N C136 H13O 109.5 . . ?
C139 C137 C138 109.3(2) . . ?
C139 C137 Si2 111.88(18) . . ?
C138 C137 Si2 118.15(17) . . ?
C139 C137 H137 105.5 . . ?
C138 C137 H137 105.5 . . ?
Si2 C137 H137 105.5 . . ?
C137 C138 H13P 109.5 . . ?
C137 C138 H13Q 109.5 . . ?
H13P C138 H13Q 109.5 . . ?
C137 C138 H13R 109.5 . . ?
H13P C138 H13R 109.5 . . ?
H13Q C138 H13R 109.5 . . ?
C137 C139 H13S 109.5 . . ?
C137 C139 H13T 109.5 . . ?
H13S C139 H13T 109.5 . . ?
C137 C139 H13U 109.5 . . ?
H13S C139 H13U 109.5 . . ?
H13T C139 H13U 109.5 . . ?
C141 C140 C147 122.8(4) . . ?
C141 C140 Ni2 69.91(16) . . ?
C147 C140 Ni2 110.2(2) . . ?
C141 C140 H140 115.1 . . ?
C147 C140 H140 115.1 . . ?
Ni2 C140 H140 115.1 . . ?
C140 C141 C142 126.0(4) . . ?
C140 C141 Ni2 72.32(17) . . ?
C142 C141 Ni2 105.8(2) . . ?
C140 C141 H141 114.5 . . ?
C142 C141 H141 114.5 . . ?
Ni2 C141 H141 114.5 . . ?
C141 C142 C143 115.0(3) . . ?
C141 C142 H14D 108.5 . . ?
C143 C142 H14D 108.5 . . ?
C141 C142 H14E 108.5 . . ?
C143 C142 H14E 108.5 . . ?
H14D C142 H14E 107.5 . . ?
C144 C143 C142 113.5(3) . . ?
C144 C143 H14F 108.9 . . ?
C142 C143 H14F 108.9 . . ?
C144 C143 H14G 108.9 . . ?
C142 C143 H14G 108.9 . . ?
H14F C143 H14G 107.7 . . ?
C145 C144 C143 124.2(3) . . ?
C145 C144 Ni2 70.62(16) . . ?
C143 C144 Ni2 109.8(3) . . ?
C145 C144 H144 114.6 . . ?
C143 C144 H144 114.6 . . ?
Ni2 C144 H144 114.6 . . ?
C144 C145 C146 126.4(3) . . ?
C144 C145 Ni2 71.80(18) . . ?
C146 C145 Ni2 106.7(2) . . ?
C144 C145 H145 114.3 . . ?
C146 C145 H145 114.3 . . ?
Ni2 C145 H145 114.3 . . ?
C145 C146 C147 114.7(3) . . ?
C145 C146 H14H 108.6 . . ?
C147 C146 H14H 108.6 . . ?
C145 C146 H14I 108.6 . . ?
C147 C146 H14I 108.6 . . ?
H14H C146 H14I 107.6 . . ?
C140 C147 C146 112.8(3) . . ?
C140 C147 H14J 109.0 . . ?
C146 C147 H14J 109.0 . . ?
C140 C147 H14K 109.0 . . ?
C146 C147 H14K 109.0 . . ?
H14J C147 H14K 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 C1 P1 Ni1 176.6(2) . . . . ?
C7 N1 C2 C3 168.50(17) . . . . ?
Al1 N1 C2 C3 -18.6(2) . . . . ?
C7 N1 C2 C5 -10.4(3) . . . . ?
Al1 N1 C2 C5 162.48(15) . . . . ?
N1 C2 C3 C4 -10.5(3) . . . . ?
C5 C2 C3 C4 168.43(19) . . . . ?
C19 N2 C4 C3 -173.13(17) . . . . ?
Al1 N2 C4 C3 13.6(2) . . . . ?
C19 N2 C4 C6 6.3(3) . . . . ?
Al1 N2 C4 C6 -166.97(15) . . . . ?
C2 C3 C4 N2 13.4(3) . . . . ?
C2 C3 C4 C6 -166.10(19) . . . . ?
C2 N1 C7 C8 90.1(2) . . . . ?
Al1 N1 C7 C8 -82.4(2) . . . . ?
C2 N1 C7 C12 -90.8(2) . . . . ?
Al1 N1 C7 C12 96.67(19) . . . . ?
C12 C7 C8 C9 0.5(3) . . . . ?
N1 C7 C8 C9 179.57(19) . . . . ?
C12 C7 C8 C13 -179.7(2) . . . . ?
N1 C7 C8 C13 -0.6(3) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C13 C8 C9 C10 -179.3(2) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C10 C11 C12 C7 0.8(3) . . . . ?
C10 C11 C12 C16 -179.8(2) . . . . ?
C8 C7 C12 C11 -1.1(3) . . . . ?
N1 C7 C12 C11 179.77(18) . . . . ?
C8 C7 C12 C16 179.5(2) . . . . ?
N1 C7 C12 C16 0.4(3) . . . . ?
C7 C8 C13 C15 -114.8(3) . . . . ?
C9 C8 C13 C15 65.0(3) . . . . ?
C7 C8 C13 C14 121.5(2) . . . . ?
C9 C8 C13 C14 -58.7(3) . . . . ?
C11 C12 C16 C18 -99.9(2) . . . . ?
C7 C12 C16 C18 79.5(2) . . . . ?
C11 C12 C16 C17 24.1(3) . . . . ?
C7 C12 C16 C17 -156.6(2) . . . . ?
C4 N2 C19 C20 -83.0(2) . . . . ?
Al1 N2 C19 C20 90.1(2) . . . . ?
C4 N2 C19 C24 97.0(2) . . . . ?
Al1 N2 C19 C24 -89.96(19) . . . . ?
C24 C19 C20 C21 0.0(3) . . . . ?
N2 C19 C20 C21 179.98(19) . . . . ?
C24 C19 C20 C25 -179.4(2) . . . . ?
N2 C19 C20 C25 0.6(3) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C25 C20 C21 C22 179.0(2) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C19 -0.3(4) . . . . ?
C22 C23 C24 C28 -179.1(2) . . . . ?
C20 C19 C24 C23 0.3(3) . . . . ?
N2 C19 C24 C23 -179.7(2) . . . . ?
C20 C19 C24 C28 179.2(2) . . . . ?
N2 C19 C24 C28 -0.8(3) . . . . ?
C21 C20 C25 C26 65.5(3) . . . . ?
C19 C20 C25 C26 -115.2(2) . . . . ?
C21 C20 C25 C27 -57.7(3) . . . . ?
C19 C20 C25 C27 121.7(2) . . . . ?
C23 C24 C28 C30 97.1(3) . . . . ?
C19 C24 C28 C30 -81.7(3) . . . . ?
C23 C24 C28 C29 -26.7(3) . . . . ?
C19 C24 C28 C29 154.5(2) . . . . ?
N1 Al1 O1 Si1A 132.4(3) . . . . ?
N2 Al1 O1 Si1A -120.1(3) . . . . ?
C1 Al1 O1 Si1A 7.2(4) . . . . ?
N1 Al1 O1 Si1 109.5(4) . . . . ?
N2 Al1 O1 Si1 -143.0(4) . . . . ?
C1 Al1 O1 Si1 -15.7(4) . . . . ?
Al1 O1 Si1 C31 -29.4(10) . . . . ?
Al1 O1 Si1 C37 -146.0(4) . . . . ?
Al1 O1 Si1 C34 95.3(5) . . . . ?
O1 Si1 C31 C33 -69.6(19) . . . . ?
C37 Si1 C31 C33 49.1(19) . . . . ?
C34 Si1 C31 C33 170.3(15) . . . . ?
O1 Si1 C31 C32 150.4(14) . . . . ?
C37 Si1 C31 C32 -90.9(17) . . . . ?
C34 Si1 C31 C32 30.3(19) . . . . ?
O1 Si1 C37 C39 -51.0(6) . . . . ?
C31 Si1 C37 C39 -172.0(10) . . . . ?
C34 Si1 C37 C39 64.6(6) . . . . ?
O1 Si1 C37 C38 178.3(6) . . . . ?
C31 Si1 C37 C38 57.3(11) . . . . ?
C34 Si1 C37 C38 -66.1(7) . . . . ?
Al1 O1 Si1A C37A 174.3(3) . . . . ?
Al1 O1 Si1A C34A 51.6(5) . . . . ?
Al1 O1 Si1A C31A -60.2(10) . . . . ?
O1 Si1A C34A C36A 45.3(7) . . . . ?
C37A Si1A C34A C36A -75.8(7) . . . . ?
C31A Si1A C34A C36A 158.3(10) . . . . ?
O1 Si1A C34A C35A 170.8(5) . . . . ?
C37A Si1A C34A C35A 49.7(7) . . . . ?
C31A Si1A C34A C35A -76.3(11) . . . . ?
O1 Si1A C37A C39A 32.7(7) . . . . ?
C34A Si1A C37A C39A 155.9(6) . . . . ?
C31A Si1A C37A C39A -85.8(12) . . . . ?
O1 Si1A C37A C38A 160.5(6) . . . . ?
C34A Si1A C37A C38A -76.4(7) . . . . ?
C31A Si1A C37A C38A 41.9(13) . . . . ?
C47 C40 C41 C42 -3.4(5) . . . . ?
Ni1 C40 C41 C42 97.4(3) . . . . ?
C47 C40 C41 Ni1 -100.8(3) . . . . ?
C40 C41 C42 C43 -48.3(5) . . . . ?
Ni1 C41 C42 C43 30.5(5) . . . . ?
C41 C42 C43 C44 -25.6(6) . . . . ?
C42 C43 C44 C45 86.3(4) . . . . ?
C42 C43 C44 Ni1 6.6(4) . . . . ?
C43 C44 C45 C46 -1.9(4) . . . . ?
Ni1 C44 C45 C46 98.5(3) . . . . ?
C43 C44 C45 Ni1 -100.4(2) . . . . ?
C44 C45 C46 C47 -51.2(5) . . . . ?
Ni1 C45 C46 C47 27.8(4) . . . . ?
C45 C46 C47 C40 -23.7(6) . . . . ?
C41 C40 C47 C46 86.2(5) . . . . ?
Ni1 C40 C47 C46 6.6(6) . . . . ?
Al2 C101 P101 Ni2 179.0(2) . . . . ?
N102 Al2 O101 Si2 -117.54(16) . . . . ?
N101 Al2 O101 Si2 134.99(16) . . . . ?
C101 Al2 O101 Si2 7.45(19) . . . . ?
Al2 O101 Si2 C134 162.86(17) . . . . ?
Al2 O101 Si2 C131 -73.14(18) . . . . ?
Al2 O101 Si2 C137 46.01(19) . . . . ?
C107 N101 C102 C103 170.84(19) . . . . ?
Al2 N101 C102 C103 -16.5(3) . . . . ?
C107 N101 C102 C105 -8.4(3) . . . . ?
Al2 N101 C102 C105 164.32(16) . . . . ?
N101 C102 C103 C104 -13.8(3) . . . . ?
C105 C102 C103 C104 165.4(2) . . . . ?
C119 N102 C104 C103 -171.5(2) . . . . ?
Al2 N102 C104 C103 15.5(3) . . . . ?
C119 N102 C104 C106 6.4(3) . . . . ?
Al2 N102 C104 C106 -166.67(18) . . . . ?
C102 C103 C104 N102 14.6(4) . . . . ?
C102 C103 C104 C106 -163.4(2) . . . . ?
C102 N101 C107 C108 87.6(2) . . . . ?
Al2 N101 C107 C108 -84.5(2) . . . . ?
C102 N101 C107 C112 -92.0(2) . . . . ?
Al2 N101 C107 C112 95.9(2) . . . . ?
C112 C107 C108 C109 0.1(4) . . . . ?
N101 C107 C108 C109 -179.5(2) . . . . ?
C112 C107 C108 C113 179.7(2) . . . . ?
N101 C107 C108 C113 0.1(3) . . . . ?
C107 C108 C109 C110 -0.3(4) . . . . ?
C113 C108 C109 C110 -180.0(3) . . . . ?
C108 C109 C110 C111 0.1(5) . . . . ?
C109 C110 C111 C112 0.3(5) . . . . ?
C110 C111 C112 C107 -0.5(4) . . . . ?
C110 C111 C112 C116 178.6(3) . . . . ?
C108 C107 C112 C111 0.3(4) . . . . ?
N101 C107 C112 C111 179.9(2) . . . . ?
C108 C107 C112 C116 -178.8(2) . . . . ?
N101 C107 C112 C116 0.8(4) . . . . ?
C107 C108 C113 C114 119.4(3) . . . . ?
C109 C108 C113 C114 -61.0(3) . . . . ?
C107 C108 C113 C115 -117.1(3) . . . . ?
C109 C108 C113 C115 62.6(3) . . . . ?
C111 C112 C116 C117 29.4(4) . . . . ?
C107 C112 C116 C117 -151.6(3) . . . . ?
C111 C112 C116 C118 -94.4(3) . . . . ?
C107 C112 C116 C118 84.6(3) . . . . ?
C104 N102 C119 C120 -83.0(2) . . . . ?
Al2 N102 C119 C120 89.8(2) . . . . ?
C104 N102 C119 C124 97.4(2) . . . . ?
Al2 N102 C119 C124 -89.9(2) . . . . ?
C124 C119 C120 C121 -0.3(3) . . . . ?
N102 C119 C120 C121 -179.93(19) . . . . ?
C124 C119 C120 C125 -179.96(19) . . . . ?
N102 C119 C120 C125 0.4(3) . . . . ?
C119 C120 C121 C122 -0.2(4) . . . . ?
C125 C120 C121 C122 179.5(2) . . . . ?
C120 C121 C122 C123 0.4(4) . . . . ?
C121 C122 C123 C124 -0.2(4) . . . . ?
C122 C123 C124 C119 -0.2(3) . . . . ?
C122 C123 C124 C128 -179.6(2) . . . . ?
C120 C119 C124 C123 0.4(3) . . . . ?
N102 C119 C124 C123 -179.90(18) . . . . ?
C120 C119 C124 C128 179.9(2) . . . . ?
N102 C119 C124 C128 -0.5(3) . . . . ?
C121 C120 C125 C126 62.2(3) . . . . ?
C119 C120 C125 C126 -118.1(2) . . . . ?
C121 C120 C125 C127 -60.7(3) . . . . ?
C119 C120 C125 C127 118.9(2) . . . . ?
C123 C124 C128 C130 97.8(3) . . . . ?
C119 C124 C128 C130 -81.6(3) . . . . ?
C123 C124 C128 C129 -26.5(3) . . . . ?
C119 C124 C128 C129 154.1(2) . . . . ?
O101 Si2 C131 C133 -41.66(18) . . . . ?
C134 Si2 C131 C133 76.82(19) . . . . ?
C137 Si2 C131 C133 -159.96(16) . . . . ?
O101 Si2 C131 C132 -169.42(16) . . . . ?
C134 Si2 C131 C132 -50.9(2) . . . . ?
C137 Si2 C131 C132 72.28(19) . . . . ?
O101 Si2 C134 C136 55.2(2) . . . . ?
C131 Si2 C134 C136 -63.9(2) . . . . ?
C137 Si2 C134 C136 172.11(19) . . . . ?
O101 Si2 C134 C135 -174.7(2) . . . . ?
C131 Si2 C134 C135 66.2(2) . . . . ?
C137 Si2 C134 C135 -57.8(2) . . . . ?
O101 Si2 C137 C139 73.34(18) . . . . ?
C134 Si2 C137 C139 -42.08(19) . . . . ?
C131 Si2 C137 C139 -169.05(16) . . . . ?
O101 Si2 C137 C138 -158.49(18) . . . . ?
C134 Si2 C137 C138 86.1(2) . . . . ?
C131 Si2 C137 C138 -40.9(2) . . . . ?
C147 C140 C141 C142 -4.7(5) . . . . ?
Ni2 C140 C141 C142 97.0(3) . . . . ?
C147 C140 C141 Ni2 -101.6(3) . . . . ?
C140 C141 C142 C143 -45.6(5) . . . . ?
Ni2 C141 C142 C143 33.8(4) . . . . ?
C141 C142 C143 C144 -30.3(5) . . . . ?
C142 C143 C144 C145 89.5(4) . . . . ?
C142 C143 C144 Ni2 10.0(4) . . . . ?
C143 C144 C145 C146 -3.6(5) . . . . ?
Ni2 C144 C145 C146 97.6(3) . . . . ?
C143 C144 C145 Ni2 -101.2(3) . . . . ?
C144 C145 C146 C147 -44.6(5) . . . . ?
Ni2 C145 C146 C147 34.8(4) . . . . ?
C141 C140 C147 C146 93.0(4) . . . . ?
Ni2 C140 C147 C146 14.4(4) . . . . ?
C145 C146 C147 C140 -33.7(5) . . . . ?

_refine_diff_density_max         0.661
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.159

####################################################################### 
# 
# 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_25156
_database_code_depnum_ccdc_archive 'CCDC 2531466'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;Indiana University
United States of America
;
_audit_update_record             
;
2026-02-16 deposited with the CCDC.	2026-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        
;
 [{N(Dipp)}2(CMe)2CH]Al[CP(CH2)2(CMe)2](OSiiPr3)
;
_contact_author_fax              '+1 (812) 855-8300'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C45 H72 Al N2 O P Si'
_chemical_formula_sum            'C45 H72 Al N2 O P Si'
_chemical_formula_weight         743.08

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3931(3)
_cell_length_b                   17.6838(5)
_cell_length_c                   20.4243(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.1620(10)
_cell_angle_gamma                90
_cell_volume                     4405.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9250
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      29.51

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    0.144
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7184
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   
;
L. Krause, R. Herbst-Irmer, G.M. Sheldrick, D. Stalke:
Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination.
J. Appl. Cryst. (2015), 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_source_type              'Incoatec I\mS Diamond'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector                 'Photon III'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            CMOS
_diffrn_reflns_number            172648
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.793
_diffrn_reflns_theta_max         30.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13482
_reflns_number_gt                10397
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
C. B. Hübschle, G. M. Sheldrick, B. Dittrich:
ShelXle: a Qt graphical user interface for SHELXL.
J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_publication_material  'APEX6 v2024.9-0 (Bruker AXS, 2024)'
_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)+(0.0909P)²+2.0497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13482
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_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
Al1 Al 0.28713(3) 0.74042(2) 0.49180(2) 0.01345(10) Uani 1 1 d . . . . .
N1 N 0.42635(10) 0.78810(7) 0.48872(6) 0.0151(2) Uani 1 1 d . . . . .
N2 N 0.21313(10) 0.82983(7) 0.51315(6) 0.0163(2) Uani 1 1 d . . . . .
C1 C 0.30856(12) 0.67071(9) 0.56896(8) 0.0183(3) Uani 1 1 d . . . . .
P1 P 0.28027(4) 0.57870(3) 0.55755(2) 0.02518(11) Uani 1 1 d . . . . .
C2 C 0.35739(14) 0.69833(10) 0.63914(8) 0.0242(3) Uani 1 1 d . . . . .
H2A H 0.437392 0.688984 0.646789 0.029 Uiso 1 1 calc R U . . .
H2B H 0.346490 0.753711 0.640798 0.029 Uiso 1 1 calc R U . . .
C3 C 0.31126(14) 0.66277(11) 0.69563(8) 0.0262(3) Uani 1 1 d . . . . .
C4 C 0.29251(16) 0.58869(12) 0.69669(9) 0.0319(4) Uani 1 1 d . . . . .
C5 C 0.32173(19) 0.53927(12) 0.64265(10) 0.0376(5) Uani 1 1 d . . . . .
H5A H 0.286225 0.489381 0.644670 0.045 Uiso 1 1 calc R U . . .
H5B H 0.402018 0.531118 0.651132 0.045 Uiso 1 1 calc R U . . .
C6 C 0.29279(17) 0.71784(14) 0.74879(10) 0.0379(5) Uani 1 1 d . . . . .
H6A H 0.312673 0.768874 0.736469 0.057 Uiso 1 1 calc R U . . .
H6B H 0.215367 0.716963 0.753285 0.057 Uiso 1 1 calc R U . . .
H6C H 0.338299 0.703520 0.791205 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2433(2) 0.54779(17) 0.74905(12) 0.0550(7) Uani 1 1 d . . . . .
H7A H 0.238030 0.493694 0.738569 0.082 Uiso 1 1 calc R U . . .
H7B H 0.289867 0.555136 0.792603 0.082 Uiso 1 1 calc R U . . .
H7C H 0.169920 0.567945 0.750028 0.082 Uiso 1 1 calc R U . . .
C8 C 0.45701(12) 0.84644(9) 0.52954(8) 0.0182(3) Uani 1 1 d . . . . .
C9 C 0.38477(13) 0.88707(9) 0.56180(8) 0.0207(3) Uani 1 1 d . . . . .
H9 H 0.417453 0.921036 0.595595 0.025 Uiso 1 1 calc R U . . .
C10 C 0.26985(13) 0.88361(9) 0.55017(8) 0.0195(3) Uani 1 1 d . . . . .
C11 C 0.57473(14) 0.87321(11) 0.54252(10) 0.0297(4) Uani 1 1 d . . . . .
H11A H 0.582156 0.916110 0.573371 0.045 Uiso 1 1 calc R U . . .
H11B H 0.622536 0.831916 0.562082 0.045 Uiso 1 1 calc R U . . .
H11C H 0.595803 0.888968 0.500530 0.045 Uiso 1 1 calc R U . . .
C12 C 0.21175(16) 0.94488(11) 0.58152(11) 0.0331(4) Uani 1 1 d . . . . .
H12A H 0.265929 0.979146 0.606691 0.050 Uiso 1 1 calc R U . . .
H12B H 0.164040 0.973328 0.546684 0.050 Uiso 1 1 calc R U . . .
H12C H 0.167455 0.922075 0.611594 0.050 Uiso 1 1 calc R U . . .
C13 C 0.50575(12) 0.75883(9) 0.45080(8) 0.0171(3) Uani 1 1 d . . . . .
C14 C 0.58340(12) 0.70417(9) 0.47809(8) 0.0210(3) Uani 1 1 d . . . . .
C15 C 0.65888(14) 0.67829(11) 0.44008(10) 0.0291(4) Uani 1 1 d . . . . .
H15 H 0.711281 0.641196 0.458036 0.035 Uiso 1 1 calc R U . . .
C16 C 0.65873(15) 0.70564(13) 0.37684(10) 0.0332(4) Uani 1 1 d . . . . .
H16 H 0.711086 0.687844 0.351657 0.040 Uiso 1 1 calc R U . . .
C17 C 0.58183(15) 0.75921(11) 0.35026(9) 0.0282(4) Uani 1 1 d . . . . .
H17 H 0.582445 0.777958 0.306737 0.034 Uiso 1 1 calc R U . . .
C18 C 0.50369(13) 0.78627(9) 0.38564(8) 0.0208(3) Uani 1 1 d . . . . .
C19 C 0.58698(13) 0.66971(10) 0.54639(9) 0.0250(3) Uani 1 1 d . . . . .
H19 H 0.528824 0.694200 0.567390 0.030 Uiso 1 1 calc R U . . .
C20 C 0.56255(17) 0.58507(12) 0.53995(12) 0.0374(5) Uani 1 1 d . . . . .
H20A H 0.565011 0.563222 0.584287 0.056 Uiso 1 1 calc R U . . .
H20B H 0.489491 0.577383 0.513316 0.056 Uiso 1 1 calc R U . . .
H20C H 0.617471 0.560340 0.518129 0.056 Uiso 1 1 calc R U . . .
C21 C 0.69804(16) 0.68197(14) 0.59212(11) 0.0374(5) Uani 1 1 d . . . . .
H21A H 0.696544 0.658830 0.635547 0.056 Uiso 1 1 calc R U . . .
H21B H 0.756199 0.658604 0.572149 0.056 Uiso 1 1 calc R U . . .
H21C H 0.712214 0.736305 0.597827 0.056 Uiso 1 1 calc R U . . .
C22 C 0.41856(15) 0.84283(10) 0.35364(9) 0.0268(3) Uani 1 1 d . . . . .
H22 H 0.348269 0.830872 0.369079 0.032 Uiso 1 1 calc R U . . .
C23 C 0.39700(18) 0.83852(13) 0.27768(10) 0.0347(4) Uani 1 1 d . . . . .
H23A H 0.341570 0.876115 0.259631 0.052 Uiso 1 1 calc R U . . .
H23B H 0.465115 0.848843 0.261150 0.052 Uiso 1 1 calc R U . . .
H23C H 0.370504 0.787851 0.263573 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4500(3) 0.92375(13) 0.37464(12) 0.0506(6) Uani 1 1 d . . . . .
H24A H 0.393104 0.958483 0.352968 0.076 Uiso 1 1 calc R U . . .
H24B H 0.457079 0.928284 0.423028 0.076 Uiso 1 1 calc R U . . .
H24C H 0.520071 0.936501 0.361410 0.076 Uiso 1 1 calc R U . . .
C25 C 0.09511(12) 0.83779(9) 0.49383(8) 0.0183(3) Uani 1 1 d . . . . .
C26 C 0.02447(13) 0.81092(10) 0.53517(9) 0.0230(3) Uani 1 1 d . . . . .
C27 C -0.08891(14) 0.81725(11) 0.51245(10) 0.0287(4) Uani 1 1 d . . . . .
H27 H -0.138106 0.799076 0.539627 0.034 Uiso 1 1 calc R U . . .
C28 C -0.13041(14) 0.84911(11) 0.45186(10) 0.0308(4) Uani 1 1 d . . . . .
H28 H -0.207417 0.852337 0.437288 0.037 Uiso 1 1 calc R U . . .
C29 C -0.05952(14) 0.87642(11) 0.41223(10) 0.0280(4) Uani 1 1 d . . . . .
H29 H -0.088692 0.899014 0.370668 0.034 Uiso 1 1 calc R U . . .
C30 C 0.05375(13) 0.87154(9) 0.43191(9) 0.0224(3) Uani 1 1 d . . . . .
C31 C 0.06376(15) 0.77601(12) 0.60324(9) 0.0297(4) Uani 1 1 d . . . . .
H31 H 0.145688 0.777901 0.612553 0.036 Uiso 1 1 calc R U . . .
C32 C 0.02864(17) 0.69331(13) 0.60562(12) 0.0391(5) Uani 1 1 d . . . . .
H32A H 0.055308 0.672732 0.650084 0.059 Uiso 1 1 calc R U . . .
H32B H -0.051523 0.690064 0.595717 0.059 Uiso 1 1 calc R U . . .
H32C H 0.059642 0.664130 0.572591 0.059 Uiso 1 1 calc R U . . .
C33 C 0.0214(2) 0.82092(16) 0.65764(11) 0.0443(5) Uani 1 1 d . . . . .
H33A H 0.047704 0.797422 0.700975 0.066 Uiso 1 1 calc R U . . .
H33B H 0.048333 0.873048 0.658010 0.066 Uiso 1 1 calc R U . . .
H33C H -0.058934 0.821011 0.648745 0.066 Uiso 1 1 calc R U . . .
C34 C 0.12888(15) 0.90450(12) 0.38803(10) 0.0328(4) Uani 1 1 d . . . . .
H34 H 0.197763 0.873845 0.395698 0.039 Uiso 1 1 calc R U . . .
C35 C 0.0806(2) 0.89914(16) 0.31376(12) 0.0521(6) Uani 1 1 d . . . . .
H35A H 0.060194 0.846604 0.302354 0.078 Uiso 1 1 calc R U . . .
H35B H 0.015437 0.931368 0.303787 0.078 Uiso 1 1 calc R U . . .
H35C H 0.135274 0.916007 0.287640 0.078 Uiso 1 1 calc R U . . .
C36 C 0.1605(3) 0.98471(19) 0.40623(16) 0.0735(10) Uani 1 1 d . . . . .
H36A H 0.208851 1.003710 0.376782 0.110 Uiso 1 1 calc R U . . .
H36B H 0.094441 1.016123 0.401338 0.110 Uiso 1 1 calc R U . . .
H36C H 0.198940 0.986673 0.452447 0.110 Uiso 1 1 calc R U . . .
O1 O 0.22255(9) 0.70482(6) 0.41726(5) 0.0187(2) Uani 1 1 d . . . . .
Si1 Si 0.16042(3) 0.63580(2) 0.37261(2) 0.01798(10) Uani 1 1 d . . . . .
C37 C 0.26829(14) 0.56429(10) 0.36003(9) 0.0243(3) Uani 1 1 d . . . . .
H37 H 0.286717 0.535731 0.402805 0.029 Uiso 1 1 calc R U . . .
C38 C 0.37547(16) 0.60039(12) 0.34827(12) 0.0372(5) Uani 1 1 d . . . . .
H38A H 0.399319 0.638373 0.382729 0.056 Uiso 1 1 calc R U . . .
H38B H 0.431948 0.561277 0.350113 0.056 Uiso 1 1 calc R U . . .
H38C H 0.363782 0.624637 0.304443 0.056 Uiso 1 1 calc R U . . .
C39 C 0.23166(19) 0.50507(12) 0.30603(11) 0.0392(5) Uani 1 1 d . . . . .
H39A H 0.163022 0.481763 0.313320 0.059 Uiso 1 1 calc R U . . .
H39B H 0.220167 0.529452 0.262257 0.059 Uiso 1 1 calc R U . . .
H39C H 0.288333 0.466092 0.307927 0.059 Uiso 1 1 calc R U . . .
C40 C 0.05598(14) 0.59294(10) 0.41931(9) 0.0254(3) Uani 1 1 d . . . . .
H40 H 0.090859 0.595582 0.467290 0.030 Uiso 1 1 calc R U . . .
C41 C 0.02721(19) 0.50937(12) 0.40657(12) 0.0402(5) Uani 1 1 d . . . . .
H41A H 0.094804 0.479700 0.410249 0.060 Uiso 1 1 calc R U . . .
H41B H -0.015604 0.491453 0.439508 0.060 Uiso 1 1 calc R U . . .
H41C H -0.015971 0.503482 0.361810 0.060 Uiso 1 1 calc R U . . .
C42 C -0.04827(17) 0.64065(14) 0.41386(13) 0.0419(5) Uani 1 1 d . . . . .
H42A H -0.028373 0.693868 0.422139 0.063 Uiso 1 1 calc R U . . .
H42B H -0.091776 0.635325 0.369132 0.063 Uiso 1 1 calc R U . . .
H42C H -0.091409 0.623296 0.446830 0.063 Uiso 1 1 calc R U . . .
C43 C 0.08455(16) 0.67613(11) 0.29199(9) 0.0289(4) Uani 1 1 d . . . . .
H43 H 0.036825 0.717140 0.304884 0.035 Uiso 1 1 calc R U . . .
C44 C 0.0061(2) 0.62035(14) 0.24884(11) 0.0454(6) Uani 1 1 d . . . . .
H44A H -0.041171 0.595977 0.276321 0.068 Uiso 1 1 calc R U . . .
H44B H -0.039210 0.647963 0.212405 0.068 Uiso 1 1 calc R U . . .
H44C H 0.049067 0.581760 0.230455 0.068 Uiso 1 1 calc R U . . .
C45 C 0.1584(2) 0.71428(16) 0.24952(12) 0.0501(6) Uani 1 1 d . . . . .
H45A H 0.207962 0.749563 0.277058 0.075 Uiso 1 1 calc R U . . .
H45B H 0.201548 0.675802 0.231137 0.075 Uiso 1 1 calc R U . . .
H45C H 0.113272 0.742005 0.213087 0.075 Uiso 1 1 calc R U . . .


_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
Al1 O1 1.7101(12) . ?
Al1 N2 1.9164(13) . ?
Al1 N1 1.9313(13) . ?
Al1 C1 1.9814(16) . ?
N1 C8 1.3387(19) . ?
N1 C13 1.4509(19) . ?
N2 C10 1.335(2) . ?
N2 C25 1.4529(19) . ?
C1 C2 1.534(2) . ?
C1 P1 1.6719(16) . ?
P1 C5 1.859(2) . ?
C2 C3 1.512(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.331(3) . ?
C3 C6 1.506(3) . ?
C4 C5 1.501(3) . ?
C4 C7 1.506(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.400(2) . ?
C8 C11 1.512(2) . ?
C9 C10 1.403(2) . ?
C9 H9 0.9500 . ?
C10 C12 1.505(2) . ?
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 1.408(2) . ?
C13 C18 1.412(2) . ?
C14 C15 1.394(2) . ?
C14 C19 1.516(2) . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(2) . ?
C17 H17 0.9500 . ?
C18 C22 1.516(2) . ?
C19 C20 1.528(3) . ?
C19 C21 1.536(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.525(3) . ?
C22 C23 1.529(3) . ?
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 1.402(2) . ?
C25 C30 1.410(2) . ?
C26 C27 1.404(2) . ?
C26 C31 1.520(2) . ?
C27 C28 1.374(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(2) . ?
C29 H29 0.9500 . ?
C30 C34 1.518(2) . ?
C31 C32 1.529(3) . ?
C31 C33 1.532(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.501(4) . ?
C34 C35 1.532(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O1 Si1 1.6330(11) . ?
Si1 C43 1.8862(18) . ?
Si1 C37 1.8904(17) . ?
Si1 C40 1.8961(18) . ?
C37 C38 1.530(3) . ?
C37 C39 1.531(2) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.531(3) . ?
C40 C41 1.532(3) . ?
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 C45 1.525(3) . ?
C43 C44 1.547(3) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
O1 Al1 N2 109.79(6) . . ?
O1 Al1 N1 114.34(6) . . ?
N2 Al1 N1 96.51(6) . . ?
O1 Al1 C1 117.07(6) . . ?
N2 Al1 C1 109.55(6) . . ?
N1 Al1 C1 107.60(6) . . ?
C8 N1 C13 117.56(12) . . ?
C8 N1 Al1 118.24(10) . . ?
C13 N1 Al1 123.75(10) . . ?
C10 N2 C25 119.27(13) . . ?
C10 N2 Al1 119.42(10) . . ?
C25 N2 Al1 121.16(10) . . ?
C2 C1 P1 118.59(12) . . ?
C2 C1 Al1 121.36(11) . . ?
P1 C1 Al1 119.95(9) . . ?
C1 P1 C5 102.60(9) . . ?
C3 C2 C1 116.14(14) . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 C6 125.13(18) . . ?
C4 C3 C2 120.82(17) . . ?
C6 C3 C2 114.03(17) . . ?
C3 C4 C5 119.69(17) . . ?
C3 C4 C7 125.3(2) . . ?
C5 C4 C7 115.0(2) . . ?
C4 C5 P1 113.97(14) . . ?
C4 C5 H5A 108.8 . . ?
P1 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
P1 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 123.63(14) . . ?
N1 C8 C11 120.64(14) . . ?
C9 C8 C11 115.73(14) . . ?
C8 C9 C10 127.74(14) . . ?
C8 C9 H9 116.1 . . ?
C10 C9 H9 116.1 . . ?
N2 C10 C9 122.97(14) . . ?
N2 C10 C12 120.67(15) . . ?
C9 C10 C12 116.36(14) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 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 C18 120.42(14) . . ?
C14 C13 N1 120.94(14) . . ?
C18 C13 N1 118.63(13) . . ?
C15 C14 C13 118.94(16) . . ?
C15 C14 C19 117.84(15) . . ?
C13 C14 C19 123.19(14) . . ?
C16 C15 C14 121.09(17) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.63(16) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 121.70(17) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 118.21(15) . . ?
C17 C18 C22 119.89(15) . . ?
C13 C18 C22 121.90(14) . . ?
C14 C19 C20 109.97(16) . . ?
C14 C19 C21 112.35(15) . . ?
C20 C19 C21 109.47(16) . . ?
C14 C19 H19 108.3 . . ?
C20 C19 H19 108.3 . . ?
C21 C19 H19 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 111.97(17) . . ?
C18 C22 C23 112.86(15) . . ?
C24 C22 C23 108.80(16) . . ?
C18 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
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 C30 121.11(14) . . ?
C26 C25 N2 120.60(14) . . ?
C30 C25 N2 118.28(14) . . ?
C25 C26 C27 117.94(16) . . ?
C25 C26 C31 123.71(14) . . ?
C27 C26 C31 118.35(15) . . ?
C28 C27 C26 121.59(17) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 119.67(16) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 121.43(17) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 118.25(16) . . ?
C29 C30 C34 119.84(16) . . ?
C25 C30 C34 121.88(15) . . ?
C26 C31 C32 111.74(17) . . ?
C26 C31 C33 110.93(16) . . ?
C32 C31 C33 109.68(17) . . ?
C26 C31 H31 108.1 . . ?
C32 C31 H31 108.1 . . ?
C33 C31 H31 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C30 112.2(2) . . ?
C36 C34 C35 110.1(2) . . ?
C30 C34 C35 112.81(18) . . ?
C36 C34 H34 107.2 . . ?
C30 C34 H34 107.2 . . ?
C35 C34 H34 107.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 O1 Al1 150.79(8) . . ?
O1 Si1 C43 108.56(7) . . ?
O1 Si1 C37 107.51(7) . . ?
C43 Si1 C37 112.95(8) . . ?
O1 Si1 C40 108.32(7) . . ?
C43 Si1 C40 108.11(8) . . ?
C37 Si1 C40 111.28(8) . . ?
C38 C37 C39 109.12(16) . . ?
C38 C37 Si1 113.36(12) . . ?
C39 C37 Si1 115.38(13) . . ?
C38 C37 H37 106.1 . . ?
C39 C37 H37 106.1 . . ?
Si1 C37 H37 106.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 110.57(16) . . ?
C42 C40 Si1 112.68(14) . . ?
C41 C40 Si1 117.34(14) . . ?
C42 C40 H40 105.0 . . ?
C41 C40 H40 105.0 . . ?
Si1 C40 H40 105.0 . . ?
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 . . ?
C45 C43 C44 109.76(19) . . ?
C45 C43 Si1 114.01(14) . . ?
C44 C43 Si1 115.00(14) . . ?
C45 C43 H43 105.7 . . ?
C44 C43 H43 105.7 . . ?
Si1 C43 H43 105.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 P1 C5 0.30(15) . . . . ?
Al1 C1 P1 C5 176.70(10) . . . . ?
P1 C1 C2 C3 -39.6(2) . . . . ?
Al1 C1 C2 C3 144.07(13) . . . . ?
C1 C2 C3 C4 42.9(2) . . . . ?
C1 C2 C3 C6 -138.61(16) . . . . ?
C6 C3 C4 C5 -175.83(18) . . . . ?
C2 C3 C4 C5 2.5(3) . . . . ?
C6 C3 C4 C7 3.9(3) . . . . ?
C2 C3 C4 C7 -177.77(19) . . . . ?
C3 C4 C5 P1 -44.6(2) . . . . ?
C7 C4 C5 P1 135.67(18) . . . . ?
C1 P1 C5 C4 39.75(17) . . . . ?
C13 N1 C8 C9 170.64(15) . . . . ?
Al1 N1 C8 C9 -16.7(2) . . . . ?
C13 N1 C8 C11 -8.3(2) . . . . ?
Al1 N1 C8 C11 164.29(13) . . . . ?
N1 C8 C9 C10 -11.1(3) . . . . ?
C11 C8 C9 C10 167.94(17) . . . . ?
C25 N2 C10 C9 -169.09(15) . . . . ?
Al1 N2 C10 C9 15.3(2) . . . . ?
C25 N2 C10 C12 10.4(2) . . . . ?
Al1 N2 C10 C12 -165.20(13) . . . . ?
C8 C9 C10 N2 12.1(3) . . . . ?
C8 C9 C10 C12 -167.43(18) . . . . ?
C8 N1 C13 C14 85.90(18) . . . . ?
Al1 N1 C13 C14 -86.29(16) . . . . ?
C8 N1 C13 C18 -94.15(17) . . . . ?
Al1 N1 C13 C18 93.66(15) . . . . ?
C18 C13 C14 C15 0.7(2) . . . . ?
N1 C13 C14 C15 -179.31(15) . . . . ?
C18 C13 C14 C19 -177.15(15) . . . . ?
N1 C13 C14 C19 2.8(2) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C19 C14 C15 C16 178.35(18) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C13 1.3(3) . . . . ?
C16 C17 C18 C22 -177.83(19) . . . . ?
C14 C13 C18 C17 -1.6(2) . . . . ?
N1 C13 C18 C17 178.49(15) . . . . ?
C14 C13 C18 C22 177.59(16) . . . . ?
N1 C13 C18 C22 -2.4(2) . . . . ?
C15 C14 C19 C20 -62.3(2) . . . . ?
C13 C14 C19 C20 115.64(18) . . . . ?
C15 C14 C19 C21 59.9(2) . . . . ?
C13 C14 C19 C21 -122.17(18) . . . . ?
C17 C18 C22 C24 -98.3(2) . . . . ?
C13 C18 C22 C24 82.6(2) . . . . ?
C17 C18 C22 C23 24.9(2) . . . . ?
C13 C18 C22 C23 -154.23(16) . . . . ?
C10 N2 C25 C26 -88.00(19) . . . . ?
Al1 N2 C25 C26 87.57(17) . . . . ?
C10 N2 C25 C30 93.46(18) . . . . ?
Al1 N2 C25 C30 -90.97(16) . . . . ?
C30 C25 C26 C27 1.3(2) . . . . ?
N2 C25 C26 C27 -177.24(15) . . . . ?
C30 C25 C26 C31 -178.23(16) . . . . ?
N2 C25 C26 C31 3.3(2) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C31 C26 C27 C28 179.12(18) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C28 C29 C30 C25 0.0(3) . . . . ?
C28 C29 C30 C34 -178.00(18) . . . . ?
C26 C25 C30 C29 -1.1(2) . . . . ?
N2 C25 C30 C29 177.48(15) . . . . ?
C26 C25 C30 C34 176.88(17) . . . . ?
N2 C25 C30 C34 -4.6(2) . . . . ?
C25 C26 C31 C32 -116.87(19) . . . . ?
C27 C26 C31 C32 63.6(2) . . . . ?
C25 C26 C31 C33 120.4(2) . . . . ?
C27 C26 C31 C33 -59.1(2) . . . . ?
C29 C30 C34 C36 92.2(3) . . . . ?
C25 C30 C34 C36 -85.7(2) . . . . ?
C29 C30 C34 C35 -32.8(3) . . . . ?
C25 C30 C34 C35 149.34(19) . . . . ?
N2 Al1 O1 Si1 -123.10(15) . . . . ?
N1 Al1 O1 Si1 129.74(15) . . . . ?
C1 Al1 O1 Si1 2.59(18) . . . . ?
Al1 O1 Si1 C43 163.28(15) . . . . ?
Al1 O1 Si1 C37 -74.23(17) . . . . ?
Al1 O1 Si1 C40 46.12(17) . . . . ?
O1 Si1 C37 C38 -39.02(15) . . . . ?
C43 Si1 C37 C38 80.71(15) . . . . ?
C40 Si1 C37 C38 -157.48(14) . . . . ?
O1 Si1 C37 C39 -165.88(14) . . . . ?
C43 Si1 C37 C39 -46.15(17) . . . . ?
C40 Si1 C37 C39 75.66(16) . . . . ?
O1 Si1 C40 C42 77.89(15) . . . . ?
C43 Si1 C40 C42 -39.56(16) . . . . ?
C37 Si1 C40 C42 -164.14(14) . . . . ?
O1 Si1 C40 C41 -151.97(14) . . . . ?
C43 Si1 C40 C41 90.58(16) . . . . ?
C37 Si1 C40 C41 -34.00(17) . . . . ?
O1 Si1 C43 C45 61.46(18) . . . . ?
C37 Si1 C43 C45 -57.67(18) . . . . ?
C40 Si1 C43 C45 178.76(16) . . . . ?
O1 Si1 C43 C44 -170.52(16) . . . . ?
C37 Si1 C43 C44 70.36(18) . . . . ?
C40 Si1 C43 C44 -53.22(19) . . . . ?

_refine_diff_density_max         0.902
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.261

