# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_Pd2Al2
_database_code_depnum_ccdc_archive 'CCDC 1829418'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[(Mes-BDIAl)HPd(PCy3)]2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H126 Al2 N4 P2 Pd2'
_chemical_formula_sum            'C82 H126 Al2 N4 P2 Pd2'
_chemical_formula_weight         1496.56

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   12.8924(6)
_cell_length_b                   13.4295(6)
_cell_length_c                   13.7975(6)
_cell_angle_alpha                110.488(4)
_cell_angle_beta                 112.313(4)
_cell_angle_gamma                100.712(4)
_cell_volume                     1925.07(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5055
_cell_measurement_theta_min      2.5320
_cell_measurement_theta_max      28.2280

_exptl_crystal_description       tablets
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             794
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.576
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            11174
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.429
_diffrn_reflns_theta_max         28.286
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7609
_reflns_number_gt                6689
_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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0265P)²+1.2829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7609
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Pd1 Pd 0.44374(2) 0.44234(2) 0.54747(2) 0.01441(6) Uani 1 1 d . . . . .
Al1 Al 0.63625(7) 0.60483(6) 0.66006(6) 0.01461(16) Uani 1 1 d . . . . .
H1 H 0.556(3) 0.523(2) 0.699(2) 0.026(7) Uiso 1 1 d . . . . .
P1 P 0.31863(6) 0.32350(6) 0.58090(6) 0.01730(14) Uani 1 1 d . . . . .
N1 N 0.79769(19) 0.61198(18) 0.75306(18) 0.0168(4) Uani 1 1 d . . . . .
C1 C 0.8919(2) 0.7106(2) 0.8241(2) 0.0206(6) Uani 1 1 d . . . . .
C2 C 0.8803(2) 0.8174(2) 0.8547(2) 0.0218(6) Uani 1 1 d . . . . .
H2A H 0.9519 0.8819 0.8910 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7744(2) 0.8391(2) 0.8376(2) 0.0196(6) Uani 1 1 d . . . . .
N3 N 0.66560(19) 0.75671(18) 0.77320(18) 0.0173(5) Uani 1 1 d . . . . .
C4 C 1.0179(3) 0.7111(3) 0.8781(3) 0.0294(7) Uani 1 1 d . . . . .
H4A H 1.0281 0.6822 0.9359 0.044 Uiso 1 1 calc R U . . .
H4B H 1.0762 0.7894 0.9176 0.044 Uiso 1 1 calc R U . . .
H4C H 1.0315 0.6621 0.8160 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7890(3) 0.9624(2) 0.8975(3) 0.0289(7) Uani 1 1 d . . . . .
H5A H 0.7176 0.9739 0.8506 0.043 Uiso 1 1 calc R U . . .
H5B H 0.8607 1.0114 0.9044 0.043 Uiso 1 1 calc R U . . .
H5C H 0.7980 0.9820 0.9764 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8204(2) 0.5094(2) 0.7473(2) 0.0189(5) Uani 1 1 d . . . . .
C7 C 0.8325(3) 0.4818(2) 0.8392(2) 0.0245(6) Uani 1 1 d . . . . .
C8 C 0.8610(3) 0.3864(3) 0.8362(3) 0.0307(7) Uani 1 1 d . . . . .
H8A H 0.8721 0.3688 0.8995 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8740(3) 0.3159(3) 0.7437(3) 0.0331(7) Uani 1 1 d . . . . .
C10 C 0.8583(3) 0.3435(3) 0.6529(3) 0.0315(7) Uani 1 1 d . . . . .
H10A H 0.8653 0.2952 0.5882 0.038 Uiso 1 1 calc R U . . .
C11 C 0.8326(2) 0.4400(2) 0.6529(2) 0.0235(6) Uani 1 1 d . . . . .
C12 C 0.8145(3) 0.5535(3) 0.9385(3) 0.0326(7) Uani 1 1 d . . . . .
H12A H 0.8626 0.6342 0.9706 0.049 Uiso 1 1 calc R U . . .
H12B H 0.8402 0.5301 1.0008 0.049 Uiso 1 1 calc R U . . .
H12C H 0.7291 0.5430 0.9087 0.049 Uiso 1 1 calc R U . . .
C13 C 0.9034(4) 0.2119(3) 0.7416(3) 0.0520(10) Uani 1 1 d . . . . .
H13A H 0.9886 0.2279 0.7629 0.078 Uiso 1 1 calc R U . . .
H13B H 0.8528 0.1473 0.6622 0.078 Uiso 1 1 calc R U . . .
H13C H 0.8880 0.1928 0.7985 0.078 Uiso 1 1 calc R U . . .
C14 C 0.8232(3) 0.4701(3) 0.5554(3) 0.0336(7) Uani 1 1 d . . . . .
H14A H 0.7476 0.4825 0.5229 0.050 Uiso 1 1 calc R U . . .
H14B H 0.8244 0.4074 0.4929 0.050 Uiso 1 1 calc R U . . .
H14C H 0.8914 0.5400 0.5870 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5705(2) 0.7855(2) 0.7936(2) 0.0188(5) Uani 1 1 d . . . . .
C16 C 0.4799(3) 0.8001(2) 0.7103(2) 0.0226(6) Uani 1 1 d . . . . .
C17 C 0.3917(3) 0.8286(2) 0.7358(3) 0.0274(6) Uani 1 1 d . . . . .
H17A H 0.3281 0.8361 0.6784 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3928(3) 0.8462(2) 0.8408(3) 0.0290(7) Uani 1 1 d . . . . .
C19 C 0.4852(3) 0.8330(2) 0.9224(3) 0.0281(7) Uani 1 1 d . . . . .
H19A H 0.4886 0.8469 0.9962 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5731(3) 0.8002(2) 0.9001(2) 0.0231(6) Uani 1 1 d . . . . .
C21 C 0.4797(3) 0.7898(3) 0.5980(2) 0.0321(7) Uani 1 1 d . . . . .
H21A H 0.5546 0.8457 0.6174 0.048 Uiso 1 1 calc R U . . .
H21B H 0.4107 0.8045 0.5518 0.048 Uiso 1 1 calc R U . . .
H21C H 0.4737 0.7125 0.5517 0.048 Uiso 1 1 calc R U . . .
C22 C 0.2969(3) 0.8778(3) 0.8673(3) 0.0431(9) Uani 1 1 d . . . . .
H22A H 0.2843 0.9398 0.8482 0.065 Uiso 1 1 calc R U . . .
H22B H 0.3226 0.9029 0.9513 0.065 Uiso 1 1 calc R U . . .
H22C H 0.2213 0.8110 0.8195 0.065 Uiso 1 1 calc R U . . .
C23 C 0.6667(3) 0.7791(3) 0.9884(2) 0.0315(7) Uani 1 1 d . . . . .
H23A H 0.6644 0.7015 0.9498 0.047 Uiso 1 1 calc R U . . .
H23B H 0.6497 0.7878 1.0538 0.047 Uiso 1 1 calc R U . . .
H23C H 0.7468 0.8345 1.0191 0.047 Uiso 1 1 calc R U . . .
C24 C 0.2951(2) 0.4050(2) 0.7063(2) 0.0211(6) Uani 1 1 d . . . . .
H24A H 0.2528 0.3476 0.7226 0.025 Uiso 1 1 calc R U . . .
C25 C 0.4092(3) 0.4884(3) 0.8211(2) 0.0346(7) Uani 1 1 d . . . . .
H25A H 0.4493 0.5519 0.8114 0.042 Uiso 1 1 calc R U . . .
H25B H 0.4656 0.4490 0.8417 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3777(3) 0.5362(3) 0.9208(3) 0.0401(8) Uani 1 1 d . . . . .
H26A H 0.3453 0.4733 0.9354 0.048 Uiso 1 1 calc R U . . .
H26B H 0.4521 0.5933 0.9944 0.048 Uiso 1 1 calc R U . . .
C27 C 0.2862(3) 0.5915(3) 0.8912(3) 0.0378(8) Uani 1 1 d . . . . .
H27A H 0.2603 0.6110 0.9523 0.045 Uiso 1 1 calc R U . . .
H27B H 0.3244 0.6635 0.8927 0.045 Uiso 1 1 calc R U . . .
C28 C 0.1771(3) 0.5148(3) 0.7716(3) 0.0434(9) Uani 1 1 d . . . . .
H28A H 0.1245 0.5576 0.7516 0.052 Uiso 1 1 calc R U . . .
H28B H 0.1305 0.4490 0.7740 0.052 Uiso 1 1 calc R U . . .
C29 C 0.2145(3) 0.4714(3) 0.6768(3) 0.0370(8) Uani 1 1 d . . . . .
H29A H 0.1418 0.4213 0.5989 0.044 Uiso 1 1 calc R U . . .
H29B H 0.2583 0.5369 0.6721 0.044 Uiso 1 1 calc R U . . .
C30 C 0.1572(2) 0.2243(2) 0.4702(2) 0.0218(6) Uani 1 1 d . . . . .
H30A H 0.1208 0.2678 0.4301 0.026 Uiso 1 1 calc R U . . .
C31 C 0.0723(3) 0.1859(3) 0.5155(3) 0.0405(8) Uani 1 1 d . . . . .
H31A H 0.1015 0.1389 0.5531 0.049 Uiso 1 1 calc R U . . .
H31B H 0.0745 0.2542 0.5763 0.049 Uiso 1 1 calc R U . . .
C32 C -0.0565(3) 0.1175(3) 0.4168(3) 0.0428(9) Uani 1 1 d . . . . .
H32A H -0.1070 0.0926 0.4492 0.051 Uiso 1 1 calc R U . . .
H32B H -0.0883 0.1666 0.3839 0.051 Uiso 1 1 calc R U . . .
C33 C -0.0651(3) 0.0137(3) 0.3192(3) 0.0360(7) Uani 1 1 d . . . . .
H33A H -0.1494 -0.0264 0.2541 0.043 Uiso 1 1 calc R U . . .
H33B H -0.0415 -0.0397 0.3498 0.043 Uiso 1 1 calc R U . . .
C34 C 0.0169(3) 0.0494(3) 0.2729(3) 0.0316(7) Uani 1 1 d . . . . .
H34A H -0.0121 0.0964 0.2352 0.038 Uiso 1 1 calc R U . . .
H34B H 0.0136 -0.0196 0.2120 0.038 Uiso 1 1 calc R U . . .
C35 C 0.1473(3) 0.1178(2) 0.3719(2) 0.0257(6) Uani 1 1 d . . . . .
H35A H 0.1978 0.1412 0.3388 0.031 Uiso 1 1 calc R U . . .
H35B H 0.1784 0.0687 0.4054 0.031 Uiso 1 1 calc R U . . .
C36 C 0.3871(3) 0.2245(2) 0.6250(2) 0.0237(6) Uani 1 1 d . . . . .
H36A H 0.3568 0.1543 0.5490 0.028 Uiso 1 1 calc R U . . .
C37 C 0.3498(3) 0.1819(3) 0.7005(3) 0.0411(9) Uani 1 1 d . . . . .
H37A H 0.3826 0.2466 0.7800 0.049 Uiso 1 1 calc R U . . .
H37B H 0.2607 0.1524 0.6640 0.049 Uiso 1 1 calc R U . . .
C38 C 0.3954(3) 0.0878(3) 0.7125(4) 0.0482(10) Uani 1 1 d . . . . .
H38A H 0.3736 0.0656 0.7655 0.058 Uiso 1 1 calc R U . . .
H38B H 0.3549 0.0199 0.6340 0.058 Uiso 1 1 calc R U . . .
C39 C 0.5286(3) 0.1236(3) 0.7604(3) 0.0425(8) Uani 1 1 d . . . . .
H39A H 0.5525 0.0573 0.7584 0.051 Uiso 1 1 calc R U . . .
H39B H 0.5697 0.1833 0.8438 0.051 Uiso 1 1 calc R U . . .
C40 C 0.5681(3) 0.1700(3) 0.6888(3) 0.0361(8) Uani 1 1 d . . . . .
H40A H 0.5357 0.1073 0.6083 0.043 Uiso 1 1 calc R U . . .
H40B H 0.6572 0.1989 0.7264 0.043 Uiso 1 1 calc R U . . .
C41 C 0.5242(3) 0.2662(3) 0.6804(3) 0.0292(7) Uani 1 1 d . . . . .
H41A H 0.5610 0.3313 0.7604 0.035 Uiso 1 1 calc R U . . .
H41B H 0.5496 0.2932 0.6318 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
Pd1 P1 2.3419(7) . ?
Pd1 Al1 2.4308(7) 2_666 ?
Pd1 Al1 2.4538(8) . ?
Pd1 Pd1 2.8717(4) 2_666 ?
Al1 N3 1.943(2) . ?
Al1 N1 1.949(2) . ?
Al1 Pd1 2.4308(7) 2_666 ?
P1 C24 1.865(3) . ?
P1 C36 1.874(3) . ?
P1 C30 1.889(3) . ?
N1 C1 1.333(3) . ?
N1 C6 1.443(3) . ?
C1 C2 1.401(4) . ?
C1 C4 1.506(4) . ?
C2 C3 1.398(4) . ?
C3 N3 1.330(3) . ?
C3 C5 1.506(4) . ?
N3 C15 1.447(3) . ?
C6 C11 1.396(4) . ?
C6 C7 1.403(4) . ?
C7 C8 1.388(4) . ?
C7 C12 1.503(4) . ?
C8 C9 1.388(4) . ?
C9 C10 1.380(4) . ?
C9 C13 1.509(4) . ?
C10 C11 1.396(4) . ?
C11 C14 1.504(4) . ?
C15 C16 1.396(4) . ?
C15 C20 1.400(4) . ?
C16 C17 1.391(4) . ?
C16 C21 1.505(4) . ?
C17 C18 1.377(4) . ?
C18 C19 1.385(4) . ?
C18 C22 1.508(4) . ?
C19 C20 1.389(4) . ?
C20 C23 1.506(4) . ?
C24 C25 1.518(4) . ?
C24 C29 1.523(4) . ?
C25 C26 1.541(4) . ?
C26 C27 1.511(5) . ?
C27 C28 1.507(5) . ?
C28 C29 1.528(4) . ?
C30 C35 1.532(4) . ?
C30 C31 1.545(4) . ?
C31 C32 1.516(4) . ?
C32 C33 1.511(4) . ?
C33 C34 1.515(4) . ?
C34 C35 1.530(4) . ?
C36 C41 1.526(4) . ?
C36 C37 1.530(4) . ?
C37 C38 1.523(4) . ?
C38 C39 1.491(5) . ?
C39 C40 1.523(4) . ?
C40 C41 1.528(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Al1 112.87(3) . 2_666 ?
P1 Pd1 Al1 139.15(2) . . ?
Al1 Pd1 Al1 107.98(2) 2_666 . ?
P1 Pd1 Pd1 167.23(2) . 2_666 ?
Al1 Pd1 Pd1 54.363(19) 2_666 2_666 ?
Al1 Pd1 Pd1 53.621(18) . 2_666 ?
N3 Al1 N1 92.96(9) . . ?
N3 Al1 Pd1 119.19(7) . 2_666 ?
N1 Al1 Pd1 121.45(7) . 2_666 ?
N3 Al1 Pd1 124.85(7) . . ?
N1 Al1 Pd1 129.02(7) . . ?
Pd1 Al1 Pd1 72.02(2) 2_666 . ?
C24 P1 C36 104.28(12) . . ?
C24 P1 C30 98.77(12) . . ?
C36 P1 C30 101.82(13) . . ?
C24 P1 Pd1 112.63(9) . . ?
C36 P1 Pd1 111.59(9) . . ?
C30 P1 Pd1 125.25(8) . . ?
C1 N1 C6 116.9(2) . . ?
C1 N1 Al1 122.18(18) . . ?
C6 N1 Al1 120.91(17) . . ?
N1 C1 C2 123.0(2) . . ?
N1 C1 C4 120.4(2) . . ?
C2 C1 C4 116.6(2) . . ?
C3 C2 C1 126.9(3) . . ?
N3 C3 C2 122.9(2) . . ?
N3 C3 C5 120.6(2) . . ?
C2 C3 C5 116.5(2) . . ?
C3 N3 C15 116.4(2) . . ?
C3 N3 Al1 121.92(17) . . ?
C15 N3 Al1 121.67(17) . . ?
C11 C6 C7 120.6(2) . . ?
C11 C6 N1 120.4(2) . . ?
C7 C6 N1 119.0(2) . . ?
C8 C7 C6 118.5(3) . . ?
C8 C7 C12 120.7(2) . . ?
C6 C7 C12 120.8(2) . . ?
C7 C8 C9 122.2(3) . . ?
C10 C9 C8 118.0(3) . . ?
C10 C9 C13 120.9(3) . . ?
C8 C9 C13 121.2(3) . . ?
C9 C10 C11 122.2(3) . . ?
C10 C11 C6 118.5(2) . . ?
C10 C11 C14 120.3(2) . . ?
C6 C11 C14 121.2(2) . . ?
C16 C15 C20 120.9(2) . . ?
C16 C15 N3 121.0(2) . . ?
C20 C15 N3 118.1(2) . . ?
C17 C16 C15 118.0(2) . . ?
C17 C16 C21 120.7(2) . . ?
C15 C16 C21 121.2(2) . . ?
C18 C17 C16 122.6(3) . . ?
C17 C18 C19 117.8(3) . . ?
C17 C18 C22 121.9(3) . . ?
C19 C18 C22 120.2(3) . . ?
C18 C19 C20 122.2(3) . . ?
C19 C20 C15 118.3(3) . . ?
C19 C20 C23 120.1(2) . . ?
C15 C20 C23 121.6(2) . . ?
C25 C24 C29 107.2(2) . . ?
C25 C24 P1 115.44(19) . . ?
C29 C24 P1 112.81(18) . . ?
C24 C25 C26 109.8(2) . . ?
C27 C26 C25 112.2(3) . . ?
C28 C27 C26 112.2(3) . . ?
C27 C28 C29 110.8(3) . . ?
C24 C29 C28 110.1(2) . . ?
C35 C30 C31 108.2(2) . . ?
C35 C30 P1 112.63(18) . . ?
C31 C30 P1 119.00(19) . . ?
C32 C31 C30 112.0(2) . . ?
C33 C32 C31 111.7(3) . . ?
C32 C33 C34 110.1(3) . . ?
C33 C34 C35 111.6(2) . . ?
C34 C35 C30 111.5(2) . . ?
C41 C36 C37 108.7(2) . . ?
C41 C36 P1 114.75(19) . . ?
C37 C36 P1 117.3(2) . . ?
C38 C37 C36 111.5(3) . . ?
C39 C38 C37 112.6(3) . . ?
C38 C39 C40 111.1(3) . . ?
C39 C40 C41 111.6(3) . . ?
C36 C41 C40 110.4(2) . . ?

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.076


#===END

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

data_4o
_database_code_depnum_ccdc_archive 'CCDC 1829421'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C36 H48.90 Al Cl0.10 N2'
_chemical_formula_sum            'C36 H48.90 Al Cl0.10 N2'
_chemical_formula_weight         540.19

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'
Cl Cl 0.1484 0.1585 '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                   12.0860(4)
_cell_length_b                   22.1931(7)
_cell_length_c                   12.9055(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.077(4)
_cell_angle_gamma                90
_cell_volume                     3326.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2772
_cell_measurement_theta_min      2.5430
_cell_measurement_theta_max      28.0220

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_F_000             1174
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.106
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 5 0 0.1046
-1 1 5 0.1240
1 -5 0 0.0492
-5 -1 0 0.0612
5 1 0 0.0476
-1 1 0 0.0721
5 -3 0 0.0347
2 5 0 0.0932
1 -5 -3 0.1444
0 5 -4 0.2411
-3 -5 -2 0.0754
-3 -5 0 0.0518
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9994 4.9955 -0.0001 0.0948 0.0920 -0.1084
-1.0000 0.9986 4.9972 0.1755 0.0914 0.1941
0.9994 -4.9955 0.0001 -0.0948 -0.0920 0.1084
-4.9975 -1.0022 -0.0009 -0.1475 0.2679 -0.0265
4.9975 1.0022 0.0009 0.1475 -0.2679 0.0265
-0.9995 0.9986 -0.0002 -0.0008 0.0624 -0.0291
4.9974 -2.9947 0.0008 0.0518 -0.2974 0.1059
1.9991 4.9973 0.0005 0.1689 -0.0732 -0.0806
0.9997 -4.9955 -2.9984 -0.2006 -0.1094 -0.0255
0.0005 4.9961 -3.9978 -0.0215 0.0138 -0.2777
-2.9984 -4.9979 -1.9996 -0.2642 0.1166 -0.0179
-2.9986 -4.9979 -0.0006 -0.1936 0.1282 0.0714
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.900
_oxdiff_exptl_absorpt_empirical_full_max 1.108
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      173.00(14)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            11620
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.539
_diffrn_reflns_theta_max         28.215
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             6657
_reflns_number_gt                4878
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+1.5972P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6657
_refine_ls_number_parameters     376
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1540
_refine_ls_wR_factor_gt          0.1387
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.014
_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 0.73738(5) 0.63022(3) 0.76092(5) 0.02328(16) Uani 1 1 d D U . . .
H1 H 0.821(4) 0.653(2) 0.869(2) 0.010(3) Uiso 0.9 1 d D U P A 1
Cl1 Cl 0.8317(10) 0.6570(5) 0.8816(7) 0.0296(13) Uani 0.1 1 d . . P B 2
N1 N 0.81533(15) 0.57529(8) 0.69182(14) 0.0262(4) Uani 1 1 d . . . . .
N3 N 0.70538(15) 0.68928(7) 0.64890(13) 0.0248(4) Uani 1 1 d . . . . .
C1 C 0.79961(18) 0.57461(10) 0.58520(17) 0.0300(5) Uani 1 1 d . . . . .
C2 C 0.7405(2) 0.62015(10) 0.51779(17) 0.0325(5) Uani 1 1 d . . . . .
H2 H 0.722799 0.612444 0.442568 0.039 Uiso 1 1 calc R U . . .
C3 C 0.70385(19) 0.67601(10) 0.54740(16) 0.0293(5) Uani 1 1 d . . . . .
C4 C 0.8449(2) 0.52303(12) 0.5333(2) 0.0455(6) Uani 1 1 d . . . . .
H4A H 0.920228 0.510618 0.579621 0.068 Uiso 1 1 calc R U . . .
H4B H 0.852860 0.535787 0.463011 0.068 Uiso 1 1 calc R U . . .
H4C H 0.791174 0.489063 0.523430 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6625(2) 0.72148(11) 0.45904(18) 0.0431(6) Uani 1 1 d . . . . .
H5A H 0.578367 0.724404 0.440683 0.065 Uiso 1 1 calc R U . . .
H5B H 0.685558 0.708854 0.395286 0.065 Uiso 1 1 calc R U . . .
H5C H 0.696497 0.760855 0.483467 0.065 Uiso 1 1 calc R U . . .
C6 C 0.89957(18) 0.53515(9) 0.75994(18) 0.0299(5) Uani 1 1 d . . . . .
C7 C 1.0143(2) 0.55533(11) 0.7968(2) 0.0400(6) Uani 1 1 d . . . . .
C8 C 1.0938(2) 0.51782(12) 0.8649(2) 0.0521(7) Uani 1 1 d . . . . .
H8 H 1.171613 0.530613 0.890151 0.063 Uiso 1 1 calc R U . . .
C9 C 1.0633(2) 0.46266(12) 0.8969(2) 0.0525(7) Uani 1 1 d . . . . .
H9 H 1.119624 0.437760 0.943371 0.063 Uiso 1 1 calc R U . . .
C10 C 0.9509(2) 0.44375(11) 0.8613(2) 0.0438(6) Uani 1 1 d . . . . .
H10 H 0.930093 0.405777 0.884232 0.053 Uiso 1 1 calc R U . . .
C11 C 0.8666(2) 0.47922(10) 0.79206(19) 0.0343(5) Uani 1 1 d . . . . .
C12 C 1.0507(2) 0.61614(12) 0.7624(3) 0.0523(7) Uani 1 1 d . . . . .
H12 H 0.979570 0.641040 0.735177 0.063 Uiso 1 1 calc R U . . .
C13 C 1.1071(3) 0.60951(16) 0.6698(3) 0.0760(10) Uani 1 1 d . . . . .
H13A H 1.176482 0.584631 0.693755 0.114 Uiso 1 1 calc R U . . .
H13B H 1.127956 0.649420 0.648660 0.114 Uiso 1 1 calc R U . . .
H13C H 1.052756 0.590268 0.607938 0.114 Uiso 1 1 calc R U . . .
C14 C 1.1307(3) 0.64992(15) 0.8565(3) 0.0798(11) Uani 1 1 d . . . . .
H14A H 1.093014 0.654795 0.914168 0.120 Uiso 1 1 calc R U . . .
H14B H 1.148418 0.689662 0.832120 0.120 Uiso 1 1 calc R U . . .
H14C H 1.202204 0.627010 0.883838 0.120 Uiso 1 1 calc R U . . .
C15 C 0.7437(2) 0.45607(10) 0.7563(2) 0.0409(6) Uani 1 1 d . . . . .
H15 H 0.696124 0.487210 0.707902 0.049 Uiso 1 1 calc R U . . .
C16 C 0.6941(2) 0.44798(12) 0.8523(2) 0.0537(7) Uani 1 1 d . . . . .
H16A H 0.734993 0.415311 0.898339 0.081 Uiso 1 1 calc R U . . .
H16B H 0.612103 0.437960 0.826086 0.081 Uiso 1 1 calc R U . . .
H16C H 0.703420 0.485468 0.893927 0.081 Uiso 1 1 calc R U . . .
C17 C 0.7340(3) 0.39749(12) 0.6915(3) 0.0619(8) Uani 1 1 d . . . . .
H17A H 0.766405 0.403626 0.630530 0.093 Uiso 1 1 calc R U . . .
H17B H 0.652834 0.385967 0.664401 0.093 Uiso 1 1 calc R U . . .
H17C H 0.776638 0.365437 0.737966 0.093 Uiso 1 1 calc R U . . .
C18 C 0.67798(19) 0.75054(9) 0.67242(16) 0.0274(5) Uani 1 1 d . . . . .
C19 C 0.5630(2) 0.76740(10) 0.65843(17) 0.0314(5) Uani 1 1 d . . . . .
C20 C 0.5405(2) 0.82743(11) 0.67803(19) 0.0408(6) Uani 1 1 d . . . . .
H20 H 0.463299 0.839788 0.669779 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6277(3) 0.86901(11) 0.70897(19) 0.0447(6) Uani 1 1 d . . . . .
H21 H 0.610106 0.909885 0.719488 0.054 Uiso 1 1 calc R U . . .
C22 C 0.7403(2) 0.85152(10) 0.72475(18) 0.0405(6) Uani 1 1 d . . . . .
H22 H 0.799914 0.880609 0.746497 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7687(2) 0.79170(10) 0.70936(17) 0.0321(5) Uani 1 1 d . . . . .
C24 C 0.4623(2) 0.72409(11) 0.62417(19) 0.0364(5) Uani 1 1 d . . . . .
H24 H 0.493092 0.684022 0.609968 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4032(2) 0.71590(12) 0.7138(2) 0.0487(7) Uani 1 1 d . . . . .
H25A H 0.368604 0.754173 0.726436 0.073 Uiso 1 1 calc R U . . .
H25B H 0.460042 0.703119 0.780129 0.073 Uiso 1 1 calc R U . . .
H25C H 0.342935 0.685171 0.692146 0.073 Uiso 1 1 calc R U . . .
C26 C 0.3732(3) 0.74470(15) 0.5197(2) 0.0623(8) Uani 1 1 d . . . . .
H26A H 0.340014 0.783380 0.532301 0.093 Uiso 1 1 calc R U . . .
H26B H 0.311914 0.714510 0.498343 0.093 Uiso 1 1 calc R U . . .
H26C H 0.411084 0.749291 0.462130 0.093 Uiso 1 1 calc R U . . .
C27 C 0.8941(2) 0.77296(11) 0.7325(2) 0.0413(6) Uani 1 1 d . . . . .
H27 H 0.898464 0.729438 0.753323 0.050 Uiso 1 1 calc R U . . .
C28 C 0.9392(3) 0.77811(15) 0.6336(3) 0.0624(8) Uani 1 1 d . . . . .
H28A H 0.897063 0.750089 0.577849 0.094 Uiso 1 1 calc R U . . .
H28B H 1.021381 0.768170 0.653623 0.094 Uiso 1 1 calc R U . . .
H28C H 0.928062 0.819401 0.605681 0.094 Uiso 1 1 calc R U . . .
C29 C 0.9726(3) 0.80742(15) 0.8273(3) 0.0668(9) Uani 1 1 d . . . . .
H29A H 0.976843 0.849756 0.807127 0.100 Uiso 1 1 calc R U . . .
H29B H 1.049884 0.789706 0.845901 0.100 Uiso 1 1 calc R U . . .
H29C H 0.941397 0.804894 0.889629 0.100 Uiso 1 1 calc R U . . .
C31 C 0.59937(19) 0.59575(9) 0.79170(18) 0.0303(5) Uani 1 1 d . . . . .
C32 C 0.5967(2) 0.60061(10) 0.9023(2) 0.0387(6) Uani 1 1 d . . . . .
H32 H 0.656874 0.621683 0.952164 0.046 Uiso 1 1 calc R U . . .
C33 C 0.5101(3) 0.57583(12) 0.9378(2) 0.0507(7) Uani 1 1 d . . . . .
H33 H 0.510526 0.579549 1.011245 0.061 Uiso 1 1 calc R U . . .
C34 C 0.4219(2) 0.54526(12) 0.8654(2) 0.0500(7) Uani 1 1 d . . . . .
H34 H 0.362059 0.527558 0.889861 0.060 Uiso 1 1 calc R U . . .
C35 C 0.4197(2) 0.54027(11) 0.7604(2) 0.0439(6) Uani 1 1 d . . . . .
H35 H 0.358055 0.519467 0.711840 0.053 Uiso 1 1 calc R U . . .
C36 C 0.5080(2) 0.56559(10) 0.72206(19) 0.0346(5) Uani 1 1 d . . . . .
C37 C 0.4998(2) 0.55760(12) 0.6063(2) 0.0443(6) Uani 1 1 d . . . . .
H37A H 0.435349 0.581463 0.562827 0.066 Uiso 1 1 calc R U . . .
H37B H 0.487151 0.514939 0.587075 0.066 Uiso 1 1 calc R U . . .
H37C H 0.571570 0.571109 0.592360 0.066 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 Cl1 1.759(6) . ?
Al1 N1 1.9063(18) . ?
Al1 N3 1.9099(17) . ?
Al1 C31 1.973(2) . ?
Al1 H1 1.564(18) . ?
N1 C1 1.336(3) . ?
N1 C6 1.452(3) . ?
N3 C3 1.338(3) . ?
N3 C18 1.451(3) . ?
C1 C2 1.395(3) . ?
C1 C4 1.504(3) . ?
C2 C3 1.404(3) . ?
C2 H2 0.9500 . ?
C3 C5 1.501(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.401(3) . ?
C6 C7 1.408(3) . ?
C7 C8 1.386(3) . ?
C7 C12 1.523(4) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(3) . ?
C10 H10 0.9500 . ?
C11 C15 1.518(3) . ?
C12 C14 1.524(4) . ?
C12 C13 1.538(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.528(4) . ?
C15 C17 1.533(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.402(3) . ?
C18 C23 1.405(3) . ?
C19 C20 1.397(3) . ?
C19 C24 1.517(3) . ?
C20 C21 1.374(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(3) . ?
C22 H22 0.9500 . ?
C23 C27 1.519(3) . ?
C24 C25 1.530(3) . ?
C24 C26 1.544(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.525(4) . ?
C27 C29 1.530(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C36 1.387(3) . ?
C31 C32 1.441(3) . ?
C32 C33 1.368(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.354(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.411(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.480(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
Cl1 Al1 N1 110.3(4) . . ?
Cl1 Al1 N3 112.6(4) . . ?
N1 Al1 N3 96.17(8) . . ?
Cl1 Al1 C31 109.2(4) . . ?
N1 Al1 C31 113.65(9) . . ?
N3 Al1 C31 114.41(9) . . ?
N1 Al1 H1 110.1(19) . . ?
N3 Al1 H1 113.2(18) . . ?
C31 Al1 H1 108.9(19) . . ?
C1 N1 C6 119.51(17) . . ?
C1 N1 Al1 122.78(14) . . ?
C6 N1 Al1 117.63(13) . . ?
C3 N3 C18 117.97(17) . . ?
C3 N3 Al1 122.35(14) . . ?
C18 N3 Al1 119.65(12) . . ?
N1 C1 C2 122.44(19) . . ?
N1 C1 C4 120.1(2) . . ?
C2 C1 C4 117.4(2) . . ?
C1 C2 C3 128.0(2) . . ?
C1 C2 H2 116.0 . . ?
C3 C2 H2 116.0 . . ?
N3 C3 C2 122.74(19) . . ?
N3 C3 C5 120.49(19) . . ?
C2 C3 C5 116.77(19) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 121.1(2) . . ?
C11 C6 N1 120.91(19) . . ?
C7 C6 N1 117.97(19) . . ?
C8 C7 C6 117.9(2) . . ?
C8 C7 C12 120.8(2) . . ?
C6 C7 C12 121.4(2) . . ?
C9 C8 C7 122.0(2) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 121.4(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 118.1(2) . . ?
C10 C11 C15 118.9(2) . . ?
C6 C11 C15 123.0(2) . . ?
C7 C12 C14 112.0(3) . . ?
C7 C12 C13 111.6(2) . . ?
C14 C12 C13 110.3(3) . . ?
C7 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 111.4(2) . . ?
C11 C15 C17 111.9(2) . . ?
C16 C15 C17 110.8(2) . . ?
C11 C15 H15 107.5 . . ?
C16 C15 H15 107.5 . . ?
C17 C15 H15 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 121.5(2) . . ?
C19 C18 N3 119.91(19) . . ?
C23 C18 N3 118.56(19) . . ?
C20 C19 C18 117.8(2) . . ?
C20 C19 C24 118.5(2) . . ?
C18 C19 C24 123.68(19) . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 121.2(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 117.7(2) . . ?
C22 C23 C27 120.2(2) . . ?
C18 C23 C27 122.1(2) . . ?
C19 C24 C25 111.1(2) . . ?
C19 C24 C26 112.1(2) . . ?
C25 C24 C26 109.6(2) . . ?
C19 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 112.5(2) . . ?
C23 C27 C29 112.6(2) . . ?
C28 C27 C29 110.2(2) . . ?
C23 C27 H27 107.0 . . ?
C28 C27 H27 107.0 . . ?
C29 C27 H27 107.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C36 C31 C32 116.5(2) . . ?
C36 C31 Al1 128.48(18) . . ?
C32 C31 Al1 115.01(17) . . ?
C33 C32 C31 122.0(2) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 119.2(2) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 120.8(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 120.6(2) . . ?
C31 C36 C37 122.0(2) . . ?
C35 C36 C37 117.4(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

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
C6 N1 C1 C2 -165.4(2) . . . . ?
Al1 N1 C1 C2 11.1(3) . . . . ?
C6 N1 C1 C4 15.5(3) . . . . ?
Al1 N1 C1 C4 -168.01(17) . . . . ?
N1 C1 C2 C3 10.0(4) . . . . ?
C4 C1 C2 C3 -170.8(2) . . . . ?
C18 N3 C3 C2 173.2(2) . . . . ?
Al1 N3 C3 C2 -8.8(3) . . . . ?
C18 N3 C3 C5 -6.5(3) . . . . ?
Al1 N3 C3 C5 171.50(17) . . . . ?
C1 C2 C3 N3 -11.3(4) . . . . ?
C1 C2 C3 C5 168.4(2) . . . . ?
C1 N1 C6 C11 -95.4(3) . . . . ?
Al1 N1 C6 C11 87.9(2) . . . . ?
C1 N1 C6 C7 87.5(3) . . . . ?
Al1 N1 C6 C7 -89.2(2) . . . . ?
C11 C6 C7 C8 0.7(4) . . . . ?
N1 C6 C7 C8 177.8(2) . . . . ?
C11 C6 C7 C12 -179.9(2) . . . . ?
N1 C6 C7 C12 -2.8(3) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C12 C7 C8 C9 -179.8(3) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C6 -0.3(4) . . . . ?
C9 C10 C11 C15 -179.5(2) . . . . ?
C7 C6 C11 C10 -0.4(3) . . . . ?
N1 C6 C11 C10 -177.4(2) . . . . ?
C7 C6 C11 C15 178.8(2) . . . . ?
N1 C6 C11 C15 1.8(3) . . . . ?
C8 C7 C12 C14 -43.6(4) . . . . ?
C6 C7 C12 C14 137.0(3) . . . . ?
C8 C7 C12 C13 80.5(3) . . . . ?
C6 C7 C12 C13 -98.9(3) . . . . ?
C10 C11 C15 C16 62.2(3) . . . . ?
C6 C11 C15 C16 -116.9(2) . . . . ?
C10 C11 C15 C17 -62.4(3) . . . . ?
C6 C11 C15 C17 118.5(3) . . . . ?
C3 N3 C18 C19 86.6(2) . . . . ?
Al1 N3 C18 C19 -91.5(2) . . . . ?
C3 N3 C18 C23 -93.6(2) . . . . ?
Al1 N3 C18 C23 88.3(2) . . . . ?
C23 C18 C19 C20 2.7(3) . . . . ?
N3 C18 C19 C20 -177.53(18) . . . . ?
C23 C18 C19 C24 -176.8(2) . . . . ?
N3 C18 C19 C24 2.9(3) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C24 C19 C20 C21 -179.8(2) . . . . ?
C19 C20 C21 C22 -2.1(4) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C21 C22 C23 C18 2.9(3) . . . . ?
C21 C22 C23 C27 -177.1(2) . . . . ?
C19 C18 C23 C22 -4.4(3) . . . . ?
N3 C18 C23 C22 175.83(18) . . . . ?
C19 C18 C23 C27 175.5(2) . . . . ?
N3 C18 C23 C27 -4.2(3) . . . . ?
C20 C19 C24 C25 -64.7(3) . . . . ?
C18 C19 C24 C25 114.8(2) . . . . ?
C20 C19 C24 C26 58.3(3) . . . . ?
C18 C19 C24 C26 -122.1(2) . . . . ?
C22 C23 C27 C28 -91.0(3) . . . . ?
C18 C23 C27 C28 89.1(3) . . . . ?
C22 C23 C27 C29 34.3(3) . . . . ?
C18 C23 C27 C29 -145.6(2) . . . . ?
C36 C31 C32 C33 1.3(3) . . . . ?
Al1 C31 C32 C33 -176.1(2) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
C33 C34 C35 C36 0.6(4) . . . . ?
C32 C31 C36 C35 -1.4(3) . . . . ?
Al1 C31 C36 C35 175.64(17) . . . . ?
C32 C31 C36 C37 179.7(2) . . . . ?
Al1 C31 C36 C37 -3.2(3) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
C34 C35 C36 C37 179.4(2) . . . . ?

_refine_diff_density_max         0.459
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.048


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

data_3a
_database_code_depnum_ccdc_archive 'CCDC 1829420'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_formula_moiety         'C35 H47 Al N2'
_chemical_formula_sum            'C35 H47 Al N2'
_chemical_formula_weight         522.72

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   16.6858(14)
_cell_length_b                   20.950(2)
_cell_length_c                   9.0089(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3149.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2032
_cell_measurement_theta_min      2.6100
_cell_measurement_theta_max      27.2050

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.75405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.791
_oxdiff_exptl_absorpt_empirical_full_max 1.290
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      173(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            6552
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.441
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6552
_reflns_number_gt                3920
_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'The structure was refined as a 2-component twin with an approx 56:44 ratio.,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)+(0.1132P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6552
_refine_ls_number_parameters     187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1371
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   0.699
_refine_ls_restrained_S_all      0.699
_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 0.15645(5) 0.250000 0.44469(10) 0.0193(2) Uani 1 2 d S T P . .
H1 H 0.2201(12) 0.250000 0.560(3) 0.005(6) Uiso 1 2 d S . P . .
N1 N 0.17843(9) 0.31742(7) 0.30904(18) 0.0183(4) Uani 1 1 d . . . . .
C1 C 0.23647(11) 0.30975(9) 0.2089(2) 0.0197(5) Uani 1 1 d . . . . .
C2 C 0.26790(16) 0.250000 0.1715(3) 0.0212(7) Uani 1 2 d S T P . .
H2 H 0.315841 0.250000 0.114650 0.025 Uiso 1 2 calc R U P . .
C3 C 0.26895(13) 0.36648(10) 0.1265(3) 0.0294(6) Uani 1 1 d . . . . .
H3A H 0.228695 0.381837 0.055824 0.044 Uiso 1 1 calc R U . . .
H3B H 0.317584 0.354088 0.072760 0.044 Uiso 1 1 calc R U . . .
H3C H 0.281774 0.400516 0.197260 0.044 Uiso 1 1 calc R U . . .
C4 C 0.14243(11) 0.38007(9) 0.3259(2) 0.0235(5) Uani 1 1 d . . . . .
C5 C 0.17330(12) 0.42214(9) 0.4319(3) 0.0276(5) Uani 1 1 d . . . . .
C6 C 0.13509(14) 0.48107(10) 0.4494(3) 0.0412(7) Uani 1 1 d . . . . .
H6 H 0.154949 0.510642 0.520403 0.049 Uiso 1 1 calc R U . . .
C7 C 0.06919(15) 0.49688(12) 0.3653(3) 0.0471(7) Uani 1 1 d . . . . .
H7 H 0.043891 0.537089 0.378769 0.057 Uiso 1 1 calc R U . . .
C8 C 0.04001(13) 0.45489(12) 0.2625(3) 0.0400(7) Uani 1 1 d . . . . .
H8 H -0.005578 0.466539 0.205439 0.048 Uiso 1 1 calc R U . . .
C9 C 0.07534(12) 0.39548(10) 0.2392(3) 0.0305(6) Uani 1 1 d . . . . .
C10 C 0.24547(12) 0.40643(11) 0.5269(3) 0.0335(6) Uani 1 1 d . . . . .
H10 H 0.269315 0.365862 0.488509 0.040 Uiso 1 1 calc R U . . .
C11 C 0.31003(14) 0.45845(12) 0.5179(3) 0.0529(8) Uani 1 1 d . . . . .
H11A H 0.323155 0.466750 0.413660 0.079 Uiso 1 1 calc R U . . .
H11B H 0.358228 0.444132 0.570406 0.079 Uiso 1 1 calc R U . . .
H11C H 0.289931 0.497693 0.563966 0.079 Uiso 1 1 calc R U . . .
C12 C 0.22102(16) 0.39534(15) 0.6887(3) 0.0539(8) Uani 1 1 d . . . . .
H12A H 0.196135 0.434139 0.728271 0.081 Uiso 1 1 calc R U . . .
H12B H 0.268609 0.384797 0.747546 0.081 Uiso 1 1 calc R U . . .
H12C H 0.182672 0.359972 0.693802 0.081 Uiso 1 1 calc R U . . .
C13 C 0.04136(14) 0.35115(14) 0.1240(3) 0.0485(7) Uani 1 1 d . . . A 1
H13 H 0.072468 0.310358 0.126364 0.058 Uiso 1 1 calc R U . A 1
C14 C -0.04607(15) 0.33594(14) 0.1505(4) 0.0607(9) Uani 1 1 d . . . A 1
H14A H -0.051685 0.312540 0.244101 0.091 Uiso 1 1 calc R U . A 1
H14B H -0.066388 0.309684 0.068688 0.091 Uiso 1 1 calc R U . A 1
H14C H -0.076807 0.375735 0.155814 0.091 Uiso 1 1 calc R U . A 1
C15 C 0.04973(19) 0.3809(2) -0.0318(4) 0.1007(15) Uani 1 1 d . . . A 1
H15A H 0.011936 0.416395 -0.041924 0.151 Uiso 1 1 calc R U . A 1
H15B H 0.038020 0.348451 -0.107183 0.151 Uiso 1 1 calc R U . A 1
H15C H 0.104553 0.396602 -0.045269 0.151 Uiso 1 1 calc R U . A 1
C21 C 0.04665(16) 0.250000 0.5295(3) 0.0234(7) Uani 1 2 d S T P B 1
C22 C 0.00749(12) 0.30627(10) 0.5703(3) 0.0299(5) Uani 1 1 d . . . B 1
H22 H 0.031249 0.345994 0.544810 0.036 Uiso 1 1 calc R U . B 1
C23 C -0.06462(13) 0.30644(11) 0.6465(3) 0.0346(6) Uani 1 1 d . . . B 1
H23 H -0.089124 0.345866 0.672102 0.042 Uiso 1 1 calc R U . B 1
C24 C -0.10099(17) 0.250000 0.6854(4) 0.0311(8) Uani 1 2 d S T P B 1
H24 H -0.150307 0.250000 0.738059 0.037 Uiso 1 2 calc R U P B 1


_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 1.9034(17) 8_565 ?
Al1 N1 1.9034(17) . ?
Al1 C21 1.985(3) . ?
Al1 H1 1.48(2) . ?
N1 C1 1.334(2) . ?
N1 C4 1.451(2) . ?
C1 C2 1.398(2) . ?
C1 C3 1.502(3) . ?
C2 H2 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.398(3) . ?
C4 C9 1.402(3) . ?
C5 C6 1.398(3) . ?
C5 C10 1.513(3) . ?
C6 C7 1.376(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.367(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.504(3) . ?
C10 C12 1.531(3) . ?
C10 C11 1.535(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.512(4) . ?
C13 C15 1.542(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 . ?
C21 C22 1.397(2) . ?
C21 C22 1.397(2) 8_565 ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9500 . ?
C24 H24 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 Al1 N1 95.82(10) 8_565 . ?
N1 Al1 C21 115.14(7) 8_565 . ?
N1 Al1 C21 115.14(7) . . ?
N1 Al1 H1 108.1(5) 8_565 . ?
N1 Al1 H1 108.1(5) . . ?
C21 Al1 H1 113.0(9) . . ?
C1 N1 C4 118.71(15) . . ?
C1 N1 Al1 119.02(12) . . ?
C4 N1 Al1 121.61(13) . . ?
N1 C1 C2 122.89(19) . . ?
N1 C1 C3 120.07(17) . . ?
C2 C1 C3 117.01(19) . . ?
C1 C2 C1 127.1(3) 8_565 . ?
C1 C2 H2 116.5 8_565 . ?
C1 C2 H2 116.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 121.96(19) . . ?
C5 C4 N1 119.27(18) . . ?
C9 C4 N1 118.71(19) . . ?
C4 C5 C6 117.7(2) . . ?
C4 C5 C10 122.84(17) . . ?
C6 C5 C10 119.4(2) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 120.2(2) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 121.7(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 117.4(2) . . ?
C8 C9 C13 119.7(2) . . ?
C4 C9 C13 122.9(2) . . ?
C5 C10 C12 111.04(19) . . ?
C5 C10 C11 112.0(2) . . ?
C12 C10 C11 110.2(2) . . ?
C5 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 112.6(2) . . ?
C9 C13 C15 110.2(3) . . ?
C14 C13 C15 108.4(2) . . ?
C9 C13 H13 108.5 . . ?
C14 C13 H13 108.5 . . ?
C15 C13 H13 108.5 . . ?
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 . . ?
C22 C21 C22 115.1(2) . 8_565 ?
C22 C21 Al1 122.21(12) . . ?
C22 C21 Al1 122.21(12) 8_565 . ?
C23 C22 C21 122.6(2) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C23 118.7(3) . 8_565 ?
C23 C24 H24 120.6 . . ?
C23 C24 H24 120.6 8_565 . ?

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
C4 N1 C1 C2 -171.9(2) . . . . ?
Al1 N1 C1 C2 17.3(3) . . . . ?
C4 N1 C1 C3 5.9(3) . . . . ?
Al1 N1 C1 C3 -164.89(15) . . . . ?
N1 C1 C2 C1 12.2(5) . . . 8_565 ?
C3 C1 C2 C1 -165.6(2) . . . 8_565 ?
C1 N1 C4 C5 -92.7(2) . . . . ?
Al1 N1 C4 C5 77.9(2) . . . . ?
C1 N1 C4 C9 90.0(2) . . . . ?
Al1 N1 C4 C9 -99.5(2) . . . . ?
C9 C4 C5 C6 -0.2(3) . . . . ?
N1 C4 C5 C6 -177.42(18) . . . . ?
C9 C4 C5 C10 179.8(2) . . . . ?
N1 C4 C5 C10 2.6(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C10 C5 C6 C7 -179.8(2) . . . . ?
C5 C6 C7 C8 -0.1(4) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 C4 0.1(3) . . . . ?
C7 C8 C9 C13 -179.5(2) . . . . ?
C5 C4 C9 C8 0.0(3) . . . . ?
N1 C4 C9 C8 177.27(18) . . . . ?
C5 C4 C9 C13 179.7(2) . . . . ?
N1 C4 C9 C13 -3.1(3) . . . . ?
C4 C5 C10 C12 -109.5(2) . . . . ?
C6 C5 C10 C12 70.5(3) . . . . ?
C4 C5 C10 C11 126.9(2) . . . . ?
C6 C5 C10 C11 -53.1(3) . . . . ?
C8 C9 C13 C14 -57.1(3) . . . . ?
C4 C9 C13 C14 123.2(2) . . . . ?
C8 C9 C13 C15 64.1(3) . . . . ?
C4 C9 C13 C15 -115.6(3) . . . . ?
C22 C21 C22 C23 0.4(4) 8_565 . . . ?
Al1 C21 C22 C23 -171.63(19) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 C23 -0.3(5) . . . 8_565 ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.052


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

data_PdAl2
_database_code_depnum_ccdc_archive 'CCDC 1829419'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C76 H115 Al2 N4 P Pd, 1.5(C6 H14)'
_chemical_formula_sum            'C85 H136 Al2 N4 P Pd'
_chemical_formula_weight         1405.30

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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                   13.2046(8)
_cell_length_b                   14.1589(11)
_cell_length_c                   23.4405(11)
_cell_angle_alpha                94.720(5)
_cell_angle_beta                 98.247(4)
_cell_angle_gamma                108.643(6)
_cell_volume                     4071.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5376
_cell_measurement_theta_min      2.6090
_cell_measurement_theta_max      25.2930

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             1522
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.090
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0558
0 5 -4 0.0881
5 0 -3 0.1745
-5 0 3 0.1745
0 -5 4 0.0487
0 0 1 0.0338
-1 -1 -5 0.0647
-1 0 5 0.0473
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 0.0000 -1.0000 0.0074 -0.0291 -0.0070
0.0000 5.0000 -4.0000 -0.1776 -0.0900 -0.1942
5.0000 0.0000 -3.0000 0.1072 0.0470 -0.2614
-5.0000 -0.0000 3.0000 -0.1072 -0.0470 0.2614
-0.0000 -5.0000 4.0000 0.1776 0.0900 0.1942
0.0000 -0.0000 1.0000 -0.0074 0.0291 0.0070
-1.0000 -1.0000 -5.0000 0.0611 -0.1778 0.0461
-1.0000 -0.0000 5.0000 -0.0538 0.1188 0.0832
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173.00(14)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            23629
_diffrn_reflns_av_unetI/netI     0.1108
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.497
_diffrn_reflns_theta_max         28.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             16085
_reflns_number_gt                10859
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 The crystal was of poor quality and the data showed the possibility of 
 twinning. However, attempts to model the twinning did not result in a 
 satisfactory solution. The relatively large residual electron density close
 to the Pd atom is caused by the poor data quality.

 Three molecules of the solvent of crystallisation (n-hexane) were found in
 each unit cell. The C-C distances in one molecule were fixed to 1.54 Ang
 using the DFIX command.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0642P)²+0.3615P] 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         16085
_refine_ls_number_parameters     861
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1662
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.046
_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
Pd1 Pd 0.19137(3) 0.89325(2) 0.22746(2) 0.02658(11) Uani 1 1 d . . . . .
P1 P 0.01389(9) 0.88038(9) 0.18130(4) 0.0279(3) Uani 1 1 d . . . . .
C1 C -0.1020(4) 0.7919(3) 0.20728(18) 0.0330(10) Uani 1 1 d . . . . .
H1 H -0.169766 0.788735 0.180733 0.040 Uiso 1 1 calc R U . . .
C2 C -0.1149(4) 0.8230(4) 0.26943(18) 0.0377(11) Uani 1 1 d . . . . .
H2A H -0.050439 0.824353 0.297338 0.045 Uiso 1 1 calc R U . . .
H2B H -0.119771 0.891518 0.272744 0.045 Uiso 1 1 calc R U . . .
C3 C -0.2173(4) 0.7489(4) 0.2843(2) 0.0472(13) Uani 1 1 d . . . . .
H3A H -0.223813 0.769123 0.324716 0.057 Uiso 1 1 calc R U . . .
H3B H -0.281984 0.751107 0.257994 0.057 Uiso 1 1 calc R U . . .
C4 C -0.2144(4) 0.6428(5) 0.2785(2) 0.0620(17) Uani 1 1 d . . . . .
H4A H -0.283811 0.596274 0.285652 0.074 Uiso 1 1 calc R U . . .
H4B H -0.155197 0.638810 0.308274 0.074 Uiso 1 1 calc R U . . .
C5 C -0.1963(5) 0.6099(4) 0.2185(3) 0.0581(15) Uani 1 1 d . . . . .
H5A H -0.260985 0.603424 0.189205 0.070 Uiso 1 1 calc R U . . .
H5B H -0.187192 0.543113 0.217747 0.070 Uiso 1 1 calc R U . . .
C6 C -0.0962(4) 0.6851(4) 0.2026(2) 0.0443(12) Uani 1 1 d . . . . .
H6A H -0.089871 0.663981 0.162295 0.053 Uiso 1 1 calc R U . . .
H6B H -0.030408 0.685143 0.228891 0.053 Uiso 1 1 calc R U . . .
C7 C -0.0297(4) 0.8333(4) 0.10050(19) 0.0466(14) Uani 1 1 d . . . . .
H7 H -0.001858 0.775658 0.096090 0.056 Uiso 1 1 calc R U . . .
C8 C -0.1509(4) 0.7843(4) 0.07521(19) 0.0544(15) Uani 1 1 d . . . . .
H8A H -0.187398 0.835173 0.078623 0.065 Uiso 1 1 calc R U . . .
H8B H -0.183914 0.730123 0.097859 0.065 Uiso 1 1 calc R U . . .
C9 C -0.1692(5) 0.7399(5) 0.0107(2) 0.090(3) Uani 1 1 d . . . . .
H9A H -0.143779 0.681305 0.008202 0.108 Uiso 1 1 calc R U . . .
H9B H -0.247988 0.715635 -0.005299 0.108 Uiso 1 1 calc R U . . .
C10 C -0.1150(5) 0.8093(6) -0.0235(2) 0.083(2) Uani 1 1 d . . . . .
H10A H -0.147782 0.863039 -0.025699 0.099 Uiso 1 1 calc R U . . .
H10B H -0.125736 0.774755 -0.063537 0.099 Uiso 1 1 calc R U . . .
C11 C 0.0048(4) 0.8563(5) -0.0004(2) 0.0618(17) Uani 1 1 d . . . . .
H11A H 0.036588 0.909556 -0.023884 0.074 Uiso 1 1 calc R U . . .
H11B H 0.039826 0.804507 -0.004803 0.074 Uiso 1 1 calc R U . . .
C12 C 0.0303(4) 0.9025(4) 0.0641(2) 0.0587(15) Uani 1 1 d . . . . .
H12A H 0.109215 0.920890 0.078732 0.070 Uiso 1 1 calc R U . . .
H12B H 0.011574 0.964797 0.067316 0.070 Uiso 1 1 calc R U . . .
C13 C -0.0167(3) 0.9993(3) 0.19280(18) 0.0288(10) Uani 1 1 d . . . . .
H13 H -0.012781 1.012756 0.235751 0.035 Uiso 1 1 calc R U . . .
C14 C 0.0715(4) 1.0901(3) 0.17826(19) 0.0336(10) Uani 1 1 d . . . . .
H14A H 0.143458 1.092026 0.198478 0.040 Uiso 1 1 calc R U . . .
H14B H 0.071176 1.081916 0.135873 0.040 Uiso 1 1 calc R U . . .
C15 C 0.0549(4) 1.1891(4) 0.19604(19) 0.0407(12) Uani 1 1 d . . . . .
H15A H 0.109987 1.244634 0.182902 0.049 Uiso 1 1 calc R U . . .
H15B H 0.065322 1.202087 0.238993 0.049 Uiso 1 1 calc R U . . .
C16 C -0.0588(4) 1.1874(4) 0.1698(2) 0.0443(12) Uani 1 1 d . . . . .
H16A H -0.069441 1.250359 0.184818 0.053 Uiso 1 1 calc R U . . .
H16B H -0.066134 1.183560 0.126935 0.053 Uiso 1 1 calc R U . . .
C17 C -0.1445(4) 1.0981(4) 0.1851(2) 0.0434(12) Uani 1 1 d . . . . .
H17A H -0.217252 1.096933 0.166507 0.052 Uiso 1 1 calc R U . . .
H17B H -0.141183 1.105613 0.227728 0.052 Uiso 1 1 calc R U . . .
C18 C -0.1300(4) 0.9996(4) 0.16550(19) 0.0360(11) Uani 1 1 d . . . . .
H18A H -0.138505 0.989350 0.122550 0.043 Uiso 1 1 calc R U . . .
H18B H -0.186609 0.943416 0.177120 0.043 Uiso 1 1 calc R U . . .
Al1 Al 0.28605(10) 0.99952(9) 0.31565(5) 0.0263(3) Uani 1 1 d . . . . .
N1 N 0.2488(3) 0.9919(3) 0.39477(13) 0.0273(8) Uani 1 1 d . . . . .
N2 N 0.4344(3) 1.0966(3) 0.35101(13) 0.0273(8) Uani 1 1 d . . . . .
C21 C 0.3181(4) 1.0170(3) 0.44536(18) 0.0338(11) Uani 1 1 d . . . . .
C22 C 0.4281(4) 1.0716(3) 0.45044(17) 0.0344(11) Uani 1 1 d . . . . .
H22 H 0.472483 1.078908 0.487326 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4795(3) 1.1163(3) 0.40710(17) 0.0288(10) Uani 1 1 d . . . . .
C24 C 0.2775(4) 0.9930(4) 0.50192(18) 0.0451(13) Uani 1 1 d . . . . .
H24A H 0.222338 1.024062 0.507008 0.068 Uiso 1 1 calc R U . . .
H24B H 0.338456 1.019502 0.534695 0.068 Uiso 1 1 calc R U . . .
H24C H 0.245695 0.919898 0.500438 0.068 Uiso 1 1 calc R U . . .
C25 C 0.5908(4) 1.1943(4) 0.42852(18) 0.0398(12) Uani 1 1 d . . . . .
H25A H 0.646193 1.169261 0.415753 0.060 Uiso 1 1 calc R U . . .
H25B H 0.604302 1.207269 0.471116 0.060 Uiso 1 1 calc R U . . .
H25C H 0.594115 1.256821 0.412547 0.060 Uiso 1 1 calc R U . . .
C26 C 0.1348(4) 0.9539(3) 0.39977(17) 0.0316(10) Uani 1 1 d . . . . .
C27 C 0.0777(4) 1.0216(4) 0.40001(18) 0.0382(11) Uani 1 1 d . . . . .
C28 C -0.0281(4) 0.9877(4) 0.41068(19) 0.0435(12) Uani 1 1 d . . . . .
H28 H -0.068557 1.032416 0.411065 0.052 Uiso 1 1 calc R U . . .
C29 C -0.0750(4) 0.8896(4) 0.4207(2) 0.0486(14) Uani 1 1 d . . . . .
H29 H -0.146477 0.868012 0.429144 0.058 Uiso 1 1 calc R U . . .
C30 C -0.0191(4) 0.8234(4) 0.41868(19) 0.0423(12) Uani 1 1 d . . . . .
H30 H -0.052979 0.755777 0.424683 0.051 Uiso 1 1 calc R U . . .
C31 C 0.0873(4) 0.8537(4) 0.40785(17) 0.0344(11) Uani 1 1 d . . . . .
C32 C 0.1285(4) 1.1301(4) 0.3894(2) 0.0455(13) Uani 1 1 d . . . . .
H32 H 0.178391 1.129273 0.361210 0.055 Uiso 1 1 calc R U . . .
C33 C 0.0458(6) 1.1740(5) 0.3614(3) 0.0720(18) Uani 1 1 d . . . . .
H33A H -0.002390 1.126288 0.328347 0.108 Uiso 1 1 calc R U . . .
H33B H 0.083693 1.237279 0.347820 0.108 Uiso 1 1 calc R U . . .
H33C H 0.002854 1.186854 0.390047 0.108 Uiso 1 1 calc R U . . .
C34 C 0.1961(6) 1.1978(5) 0.4428(3) 0.084(2) Uani 1 1 d . . . . .
H34A H 0.148914 1.208043 0.469646 0.126 Uiso 1 1 calc R U . . .
H34B H 0.237359 1.262732 0.432214 0.126 Uiso 1 1 calc R U . . .
H34C H 0.246530 1.167096 0.461707 0.126 Uiso 1 1 calc R U . . .
C35 C 0.1464(4) 0.7786(3) 0.40356(19) 0.0376(11) Uani 1 1 d . . . . .
H35 H 0.225890 0.817710 0.409645 0.045 Uiso 1 1 calc R U . . .
C36 C 0.1142(4) 0.7204(4) 0.3421(2) 0.0437(12) Uani 1 1 d . . . . .
H36A H 0.157096 0.675876 0.338314 0.066 Uiso 1 1 calc R U . . .
H36B H 0.128051 0.767947 0.313642 0.066 Uiso 1 1 calc R U . . .
H36C H 0.036773 0.680207 0.334897 0.066 Uiso 1 1 calc R U . . .
C37 C 0.1295(5) 0.7070(4) 0.4499(2) 0.0605(15) Uani 1 1 d . . . . .
H37A H 0.151048 0.746334 0.488693 0.091 Uiso 1 1 calc R U . . .
H37B H 0.173893 0.663738 0.446421 0.091 Uiso 1 1 calc R U . . .
H37C H 0.052678 0.665199 0.444025 0.091 Uiso 1 1 calc R U . . .
C38 C 0.4994(3) 1.1560(3) 0.31318(17) 0.0287(10) Uani 1 1 d . . . . .
C39 C 0.5838(4) 1.1284(3) 0.29434(18) 0.0334(10) Uani 1 1 d . . . . .
C40 C 0.6487(4) 1.1916(4) 0.26190(19) 0.0426(12) Uani 1 1 d . . . . .
H40 H 0.705404 1.173671 0.248317 0.051 Uiso 1 1 calc R U . . .
C41 C 0.6333(4) 1.2787(4) 0.2490(2) 0.0442(13) Uani 1 1 d . . . . .
H41 H 0.680196 1.321251 0.227446 0.053 Uiso 1 1 calc R U . . .
C42 C 0.5502(4) 1.3055(3) 0.26689(19) 0.0379(11) Uani 1 1 d . . . . .
H42 H 0.539797 1.366148 0.257410 0.045 Uiso 1 1 calc R U . . .
C43 C 0.4813(4) 1.2441(3) 0.29887(18) 0.0345(11) Uani 1 1 d . . . . .
C44 C 0.6078(4) 1.0349(4) 0.3090(2) 0.0390(11) Uani 1 1 d . . . . .
H44 H 0.557591 1.002510 0.335316 0.047 Uiso 1 1 calc R U . . .
C45 C 0.5870(4) 0.9596(4) 0.2552(2) 0.0481(13) Uani 1 1 d . . . . .
H45A H 0.630856 0.991365 0.227143 0.072 Uiso 1 1 calc R U . . .
H45B H 0.509833 0.937124 0.237549 0.072 Uiso 1 1 calc R U . . .
H45C H 0.606856 0.901606 0.266001 0.072 Uiso 1 1 calc R U . . .
C46 C 0.7253(4) 1.0575(4) 0.3410(2) 0.0538(14) Uani 1 1 d . . . . .
H46A H 0.776289 1.086259 0.315420 0.081 Uiso 1 1 calc R U . . .
H46B H 0.734724 0.994946 0.351780 0.081 Uiso 1 1 calc R U . . .
H46C H 0.739576 1.105506 0.376248 0.081 Uiso 1 1 calc R U . . .
C47 C 0.3912(4) 1.2763(4) 0.3180(2) 0.0504(14) Uani 1 1 d . . . . .
H47 H 0.341818 1.217475 0.332562 0.060 Uiso 1 1 calc R U . . .
C48 C 0.3236(5) 1.3041(5) 0.2694(3) 0.082(2) Uani 1 1 d . . . . .
H48A H 0.365456 1.369082 0.259058 0.122 Uiso 1 1 calc R U . . .
H48B H 0.257577 1.308894 0.281932 0.122 Uiso 1 1 calc R U . . .
H48C H 0.303733 1.252373 0.235388 0.122 Uiso 1 1 calc R U . . .
C49 C 0.4319(7) 1.3613(7) 0.3670(3) 0.127(4) Uani 1 1 d . . . . .
H49A H 0.463999 1.339270 0.401494 0.190 Uiso 1 1 calc R U . . .
H49B H 0.371268 1.382322 0.375738 0.190 Uiso 1 1 calc R U . . .
H49C H 0.487002 1.418089 0.355751 0.190 Uiso 1 1 calc R U . . .
Al2 Al 0.29434(10) 0.79993(9) 0.19200(5) 0.0260(3) Uani 1 1 d . . . . .
N3 N 0.3758(3) 0.8163(3) 0.12667(14) 0.0277(8) Uani 1 1 d . . . . .
N4 N 0.3620(3) 0.7002(2) 0.21857(13) 0.0252(8) Uani 1 1 d . . . . .
C51 C 0.4660(4) 0.7942(3) 0.12378(18) 0.0310(10) Uani 1 1 d . . . . .
C52 C 0.5018(3) 0.7345(3) 0.16079(17) 0.0309(10) Uani 1 1 d . . . . .
H52 H 0.570571 0.728506 0.157888 0.037 Uiso 1 1 calc R U . . .
C53 C 0.4479(4) 0.6834(3) 0.20110(17) 0.0283(10) Uani 1 1 d . . . . .
C54 C 0.5330(4) 0.8309(4) 0.07809(19) 0.0416(12) Uani 1 1 d . . . . .
H54A H 0.493686 0.794235 0.039832 0.062 Uiso 1 1 calc R U . . .
H54B H 0.602495 0.819219 0.086857 0.062 Uiso 1 1 calc R U . . .
H54C H 0.546296 0.902992 0.077864 0.062 Uiso 1 1 calc R U . . .
C55 C 0.4892(4) 0.6039(3) 0.22497(18) 0.0339(10) Uani 1 1 d . . . . .
H55A H 0.518608 0.624115 0.266630 0.051 Uiso 1 1 calc R U . . .
H55B H 0.546531 0.596297 0.204550 0.051 Uiso 1 1 calc R U . . .
H55C H 0.429316 0.539616 0.219193 0.051 Uiso 1 1 calc R U . . .
C56 C 0.3338(3) 0.8534(3) 0.07561(17) 0.0286(10) Uani 1 1 d . . . . .
C57 C 0.2740(4) 0.7829(4) 0.02742(19) 0.0370(11) Uani 1 1 d . . . . .
C58 C 0.2419(4) 0.8181(4) -0.02330(19) 0.0431(13) Uani 1 1 d . . . . .
H58 H 0.204636 0.771330 -0.057126 0.052 Uiso 1 1 calc R U . . .
C59 C 0.2630(4) 0.9187(4) -0.0255(2) 0.0445(13) Uani 1 1 d . . . . .
H59 H 0.239377 0.941105 -0.060519 0.053 Uiso 1 1 calc R U . . .
C60 C 0.3182(4) 0.9874(4) 0.02282(19) 0.0388(11) Uani 1 1 d . . . . .
H60 H 0.330978 1.057028 0.021358 0.047 Uiso 1 1 calc R U . . .
C61 C 0.3561(3) 0.9555(3) 0.07445(17) 0.0307(10) Uani 1 1 d . . . . .
C62 C 0.2434(4) 0.6703(4) 0.0278(2) 0.0507(14) Uani 1 1 d . . . . .
H62 H 0.284491 0.658550 0.064295 0.061 Uiso 1 1 calc R U . . .
C63 C 0.1220(5) 0.6240(4) 0.0287(3) 0.0671(17) Uani 1 1 d . . . . .
H63A H 0.080206 0.638707 -0.005414 0.101 Uiso 1 1 calc R U . . .
H63B H 0.105468 0.652756 0.064193 0.101 Uiso 1 1 calc R U . . .
H63C H 0.102674 0.551023 0.027730 0.101 Uiso 1 1 calc R U . . .
C64 C 0.2704(6) 0.6164(5) -0.0236(3) 0.091(2) Uani 1 1 d . . . . .
H64A H 0.245358 0.543764 -0.021918 0.137 Uiso 1 1 calc R U . . .
H64B H 0.349189 0.640596 -0.022148 0.137 Uiso 1 1 calc R U . . .
H64C H 0.234123 0.629924 -0.059935 0.137 Uiso 1 1 calc R U . . .
C65 C 0.4220(4) 1.0358(3) 0.12447(18) 0.0346(11) Uani 1 1 d . . . . .
H65 H 0.448842 1.001695 0.156039 0.042 Uiso 1 1 calc R U . . .
C66 C 0.5212(4) 1.1099(4) 0.1070(2) 0.0516(14) Uani 1 1 d . . . . .
H66A H 0.566089 1.073254 0.092586 0.077 Uiso 1 1 calc R U . . .
H66B H 0.563732 1.158983 0.140821 0.077 Uiso 1 1 calc R U . . .
H66C H 0.497298 1.145071 0.076215 0.077 Uiso 1 1 calc R U . . .
C67 C 0.3521(4) 1.0902(4) 0.1489(2) 0.0464(13) Uani 1 1 d . . . . .
H67A H 0.396823 1.142365 0.180944 0.070 Uiso 1 1 calc R U . . .
H67B H 0.293237 1.041933 0.163377 0.070 Uiso 1 1 calc R U . . .
H67C H 0.321288 1.121293 0.118242 0.070 Uiso 1 1 calc R U . . .
C68 C 0.3116(3) 0.6353(3) 0.25873(18) 0.0287(10) Uani 1 1 d . . . . .
C69 C 0.3602(4) 0.6525(3) 0.31789(18) 0.0316(10) Uani 1 1 d . . . . .
C70 C 0.3112(4) 0.5838(4) 0.3536(2) 0.0414(12) Uani 1 1 d . . . . .
H70 H 0.342597 0.593084 0.393656 0.050 Uiso 1 1 calc R U . . .
C71 C 0.2187(5) 0.5031(4) 0.3323(2) 0.0454(13) Uani 1 1 d . . . . .
H71 H 0.187514 0.456757 0.357243 0.055 Uiso 1 1 calc R U . . .
C72 C 0.1714(4) 0.4895(4) 0.2749(2) 0.0419(12) Uani 1 1 d . . . . .
H72 H 0.106851 0.433976 0.260796 0.050 Uiso 1 1 calc R U . . .
C73 C 0.2151(4) 0.5546(3) 0.23690(19) 0.0348(11) Uani 1 1 d . . . . .
C74 C 0.4595(4) 0.7423(4) 0.34383(18) 0.0366(11) Uani 1 1 d . . . . .
H74 H 0.492670 0.772988 0.311078 0.044 Uiso 1 1 calc R U . . .
C75 C 0.4260(4) 0.8211(4) 0.37776(19) 0.0439(12) Uani 1 1 d . . . . .
H75A H 0.392206 0.792410 0.409841 0.066 Uiso 1 1 calc R U . . .
H75B H 0.373975 0.841308 0.351721 0.066 Uiso 1 1 calc R U . . .
H75C H 0.490384 0.880029 0.393430 0.066 Uiso 1 1 calc R U . . .
C76 C 0.5464(4) 0.7149(4) 0.3835(2) 0.0546(14) Uani 1 1 d . . . . .
H76A H 0.611838 0.774367 0.395199 0.082 Uiso 1 1 calc R U . . .
H76B H 0.564314 0.661481 0.362266 0.082 Uiso 1 1 calc R U . . .
H76C H 0.518359 0.691314 0.418113 0.082 Uiso 1 1 calc R U . . .
C77 C 0.1628(4) 0.5355(4) 0.1731(2) 0.0414(12) Uani 1 1 d . . . . .
H77 H 0.181508 0.601919 0.158093 0.050 Uiso 1 1 calc R U . . .
C78 C 0.0376(4) 0.4896(4) 0.1627(3) 0.0657(17) Uani 1 1 d . . . . .
H78A H 0.016329 0.418862 0.169134 0.098 Uiso 1 1 calc R U . . .
H78B H 0.007672 0.493935 0.122681 0.098 Uiso 1 1 calc R U . . .
H78C H 0.009279 0.526770 0.189876 0.098 Uiso 1 1 calc R U . . .
C79 C 0.2092(5) 0.4691(4) 0.1378(2) 0.0597(15) Uani 1 1 d . . . . .
H79A H 0.193924 0.403791 0.152204 0.090 Uiso 1 1 calc R U . . .
H79B H 0.287888 0.501749 0.141951 0.090 Uiso 1 1 calc R U . . .
H79C H 0.175493 0.459080 0.096736 0.090 Uiso 1 1 calc R U . . .
C81 C 0.4742(5) 1.4562(4) 0.0156(2) 0.0592(15) Uani 1 1 d . . . . .
H81A H 0.394478 1.441011 0.007772 0.071 Uiso 1 1 calc R U . . .
H81B H 0.488788 1.396434 -0.001231 0.071 Uiso 1 1 calc R U . . .
C82 C 0.5119(7) 1.4722(5) 0.0797(2) 0.079(2) Uani 1 1 d . . . . .
H82A H 0.493491 1.529414 0.097014 0.094 Uiso 1 1 calc R U . . .
H82B H 0.592032 1.490764 0.087800 0.094 Uiso 1 1 calc R U . . .
C83 C 0.4629(7) 1.3810(5) 0.1090(3) 0.102(3) Uani 1 1 d . . . . .
H83A H 0.481948 1.324222 0.092775 0.153 Uiso 1 1 calc R U . . .
H83B H 0.383708 1.363280 0.102370 0.153 Uiso 1 1 calc R U . . .
H83C H 0.491432 1.396452 0.150956 0.153 Uiso 1 1 calc R U . . .
C91 C -0.0758(9) 0.3873(9) 0.3346(6) 0.186(6) Uani 1 1 d D . . . .
H91A H -0.135063 0.375297 0.301528 0.278 Uiso 1 1 calc R U . . .
H91B H -0.045153 0.332899 0.331929 0.278 Uiso 1 1 calc R U . . .
H91C H -0.019132 0.451657 0.333868 0.278 Uiso 1 1 calc R U . . .
C92 C -0.1166(14) 0.3904(12) 0.3874(6) 0.210(7) Uani 1 1 d D . . . .
H92A H -0.055485 0.403104 0.420160 0.252 Uiso 1 1 calc R U . . .
H92B H -0.169378 0.323123 0.388648 0.252 Uiso 1 1 calc R U . . .
C93 C -0.1713(12) 0.4679(10) 0.3973(8) 0.219(9) Uani 1 1 d D . . . .
H93A H -0.122806 0.533918 0.390551 0.262 Uiso 1 1 calc R U . . .
H93B H -0.238874 0.449404 0.368089 0.262 Uiso 1 1 calc R U . . .
C94 C -0.1980(18) 0.4787(13) 0.4542(7) 0.37(2) Uani 1 1 d D . . . .
H94A H -0.132383 0.513655 0.484017 0.447 Uiso 1 1 calc R U . . .
H94B H -0.237353 0.412739 0.465382 0.447 Uiso 1 1 calc R U . . .
C95 C -0.2702(11) 0.5421(11) 0.4450(5) 0.210(8) Uani 1 1 d D . . . .
H95A H -0.226383 0.613827 0.446600 0.252 Uiso 1 1 calc R U . . .
H95B H -0.319957 0.519090 0.406926 0.252 Uiso 1 1 calc R U . . .
C96 C -0.3329(12) 0.5268(8) 0.4944(4) 0.231(9) Uani 1 1 d D . . . .
H96A H -0.377684 0.455823 0.491118 0.346 Uiso 1 1 calc R U . . .
H96B H -0.379729 0.568408 0.492745 0.346 Uiso 1 1 calc R U . . .
H96C H -0.281930 0.546360 0.531578 0.346 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
Pd1 Al2 2.3617(13) . ?
Pd1 Al1 2.3758(12) . ?
Pd1 P1 2.3797(12) . ?
P1 C1 1.858(4) . ?
P1 C13 1.860(4) . ?
P1 C7 1.897(4) . ?
C1 C6 1.534(6) . ?
C1 C2 1.536(6) . ?
C1 H1 1.0000 . ?
C2 C3 1.531(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.510(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.520(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.526(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.466(7) . ?
C7 C8 1.532(6) . ?
C7 H7 1.0000 . ?
C8 C9 1.544(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.401(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.505(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.541(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.534(6) . ?
C13 C18 1.542(6) . ?
C13 H13 1.0000 . ?
C14 C15 1.522(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.512(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.512(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Al1 N1 1.988(3) . ?
Al1 N2 2.010(4) . ?
N1 C21 1.335(5) . ?
N1 C26 1.453(5) . ?
N2 C23 1.330(5) . ?
N2 C38 1.452(5) . ?
C21 C22 1.392(6) . ?
C21 C24 1.524(6) . ?
C22 C23 1.386(6) . ?
C22 H22 0.9500 . ?
C23 C25 1.514(6) . ?
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 1.396(6) . ?
C26 C27 1.398(6) . ?
C27 C28 1.390(6) . ?
C27 C32 1.524(7) . ?
C28 C29 1.385(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.368(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(6) . ?
C30 H30 0.9500 . ?
C31 C35 1.512(6) . ?
C32 C34 1.489(7) . ?
C32 C33 1.518(7) . ?
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 1.530(6) . ?
C35 C37 1.537(6) . ?
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 . ?
C38 C43 1.402(6) . ?
C38 C39 1.407(6) . ?
C39 C40 1.386(6) . ?
C39 C44 1.511(6) . ?
C40 C41 1.364(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(6) . ?
C42 H42 0.9500 . ?
C43 C47 1.513(7) . ?
C44 C45 1.516(6) . ?
C44 C46 1.544(7) . ?
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 . ?
C47 C49 1.496(8) . ?
C47 C48 1.502(7) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
Al2 N3 1.982(3) . ?
Al2 N4 1.994(4) . ?
N3 C51 1.333(5) . ?
N3 C56 1.455(5) . ?
N4 C53 1.341(5) . ?
N4 C68 1.451(5) . ?
C51 C52 1.395(6) . ?
C51 C54 1.506(6) . ?
C52 C53 1.378(6) . ?
C52 H52 0.9500 . ?
C53 C55 1.514(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C61 1.384(6) . ?
C56 C57 1.396(6) . ?
C57 C58 1.389(6) . ?
C57 C62 1.515(7) . ?
C58 C59 1.369(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.375(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.407(6) . ?
C60 H60 0.9500 . ?
C61 C65 1.510(6) . ?
C62 C64 1.520(7) . ?
C62 C63 1.529(8) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C67 1.518(6) . ?
C65 C66 1.526(6) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C73 1.406(6) . ?
C68 C69 1.408(6) . ?
C69 C70 1.399(6) . ?
C69 C74 1.511(6) . ?
C70 C71 1.373(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.369(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.385(6) . ?
C72 H72 0.9500 . ?
C73 C77 1.519(6) . ?
C74 C75 1.531(6) . ?
C74 C76 1.539(6) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.525(7) . ?
C77 C78 1.545(7) . ?
C77 H77 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 C82 1.490(7) . ?
C81 C81 1.512(10) 2_685 ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.516(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C91 C92 1.422(12) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.514(14) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.435(15) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.511(16) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.509(13) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 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
Al2 Pd1 Al1 111.53(5) . . ?
Al2 Pd1 P1 124.15(4) . . ?
Al1 Pd1 P1 124.32(4) . . ?
C1 P1 C13 100.5(2) . . ?
C1 P1 C7 98.5(2) . . ?
C13 P1 C7 106.3(2) . . ?
C1 P1 Pd1 116.79(15) . . ?
C13 P1 Pd1 113.52(14) . . ?
C7 P1 Pd1 118.77(17) . . ?
C6 C1 C2 109.0(4) . . ?
C6 C1 P1 111.3(3) . . ?
C2 C1 P1 115.0(3) . . ?
C6 C1 H1 107.1 . . ?
C2 C1 H1 107.1 . . ?
P1 C1 H1 107.1 . . ?
C3 C2 C1 110.2(4) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 111.3(4) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 111.9(4) . . ?
C3 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C6 111.4(4) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C1 111.7(4) . . ?
C5 C6 H6A 109.3 . . ?
C1 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C1 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C12 C7 C8 113.5(4) . . ?
C12 C7 P1 113.5(3) . . ?
C8 C7 P1 119.1(3) . . ?
C12 C7 H7 102.6 . . ?
C8 C7 H7 102.6 . . ?
P1 C7 H7 102.6 . . ?
C7 C8 C9 111.3(4) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 113.2(5) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C11 113.1(5) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 113.0(4) . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C7 C12 C11 112.4(5) . . ?
C7 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C7 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C18 109.9(4) . . ?
C14 C13 P1 112.6(3) . . ?
C18 C13 P1 118.2(3) . . ?
C14 C13 H13 105.0 . . ?
C18 C13 H13 105.0 . . ?
P1 C13 H13 105.0 . . ?
C15 C14 C13 112.4(4) . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 111.5(4) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 110.4(4) . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 112.2(4) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C13 110.6(4) . . ?
C17 C18 H18A 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N1 Al1 N2 89.38(14) . . ?
N1 Al1 Pd1 128.46(12) . . ?
N2 Al1 Pd1 140.29(11) . . ?
C21 N1 C26 114.8(3) . . ?
C21 N1 Al1 126.9(3) . . ?
C26 N1 Al1 118.3(3) . . ?
C23 N2 C38 114.9(3) . . ?
C23 N2 Al1 126.6(3) . . ?
C38 N2 Al1 118.4(2) . . ?
N1 C21 C22 123.0(4) . . ?
N1 C21 C24 120.5(4) . . ?
C22 C21 C24 116.3(4) . . ?
C23 C22 C21 126.6(4) . . ?
C23 C22 H22 116.7 . . ?
C21 C22 H22 116.7 . . ?
N2 C23 C22 123.7(4) . . ?
N2 C23 C25 121.5(4) . . ?
C22 C23 C25 114.8(4) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 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 121.8(4) . . ?
C31 C26 N1 119.9(4) . . ?
C27 C26 N1 118.1(4) . . ?
C28 C27 C26 118.1(4) . . ?
C28 C27 C32 120.1(5) . . ?
C26 C27 C32 121.8(4) . . ?
C29 C28 C27 120.7(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 121.0(5) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C26 C31 C30 117.9(4) . . ?
C26 C31 C35 121.9(4) . . ?
C30 C31 C35 120.2(4) . . ?
C34 C32 C33 110.0(5) . . ?
C34 C32 C27 113.0(4) . . ?
C33 C32 C27 113.1(5) . . ?
C34 C32 H32 106.7 . . ?
C33 C32 H32 106.7 . . ?
C27 C32 H32 106.7 . . ?
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 109.5(4) . . ?
C31 C35 C37 113.7(4) . . ?
C36 C35 C37 111.4(4) . . ?
C31 C35 H35 107.3 . . ?
C36 C35 H35 107.3 . . ?
C37 C35 H35 107.3 . . ?
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 . . ?
C43 C38 C39 120.7(4) . . ?
C43 C38 N2 119.1(4) . . ?
C39 C38 N2 120.1(4) . . ?
C40 C39 C38 118.0(4) . . ?
C40 C39 C44 119.1(4) . . ?
C38 C39 C44 123.0(4) . . ?
C41 C40 C39 121.7(5) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C41 C42 120.5(4) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C43 120.3(4) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C38 118.8(4) . . ?
C42 C43 C47 118.7(4) . . ?
C38 C43 C47 122.4(4) . . ?
C39 C44 C45 111.7(4) . . ?
C39 C44 C46 113.1(4) . . ?
C45 C44 C46 108.6(4) . . ?
C39 C44 H44 107.7 . . ?
C45 C44 H44 107.7 . . ?
C46 C44 H44 107.7 . . ?
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 . . ?
C49 C47 C48 108.9(5) . . ?
C49 C47 C43 112.8(5) . . ?
C48 C47 C43 113.4(5) . . ?
C49 C47 H47 107.1 . . ?
C48 C47 H47 107.1 . . ?
C43 C47 H47 107.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N3 Al2 N4 89.83(14) . . ?
N3 Al2 Pd1 130.84(12) . . ?
N4 Al2 Pd1 138.23(10) . . ?
C51 N3 C56 115.3(3) . . ?
C51 N3 Al2 126.4(3) . . ?
C56 N3 Al2 118.3(3) . . ?
C53 N4 C68 115.7(4) . . ?
C53 N4 Al2 126.4(3) . . ?
C68 N4 Al2 117.8(3) . . ?
N3 C51 C52 122.9(4) . . ?
N3 C51 C54 120.5(4) . . ?
C52 C51 C54 116.5(4) . . ?
C53 C52 C51 126.8(4) . . ?
C53 C52 H52 116.6 . . ?
C51 C52 H52 116.6 . . ?
N4 C53 C52 123.4(4) . . ?
N4 C53 C55 120.2(4) . . ?
C52 C53 C55 116.4(4) . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C61 C56 C57 121.5(4) . . ?
C61 C56 N3 120.7(4) . . ?
C57 C56 N3 117.8(4) . . ?
C58 C57 C56 118.2(4) . . ?
C58 C57 C62 118.7(4) . . ?
C56 C57 C62 123.1(4) . . ?
C59 C58 C57 121.4(4) . . ?
C59 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C58 C59 C60 120.0(4) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C61 120.6(5) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C56 C61 C60 118.2(4) . . ?
C56 C61 C65 124.3(4) . . ?
C60 C61 C65 117.4(4) . . ?
C57 C62 C64 113.4(5) . . ?
C57 C62 C63 110.1(5) . . ?
C64 C62 C63 108.9(5) . . ?
C57 C62 H62 108.1 . . ?
C64 C62 H62 108.1 . . ?
C63 C62 H62 108.1 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 C67 111.0(4) . . ?
C61 C65 C66 111.7(4) . . ?
C67 C65 C66 111.1(4) . . ?
C61 C65 H65 107.6 . . ?
C67 C65 H65 107.6 . . ?
C66 C65 H65 107.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C73 C68 C69 121.4(4) . . ?
C73 C68 N4 118.5(4) . . ?
C69 C68 N4 120.2(4) . . ?
C70 C69 C68 117.4(4) . . ?
C70 C69 C74 119.7(4) . . ?
C68 C69 C74 123.0(4) . . ?
C71 C70 C69 121.6(4) . . ?
C71 C70 H70 119.2 . . ?
C69 C70 H70 119.2 . . ?
C72 C71 C70 119.9(4) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 121.8(5) . . ?
C71 C72 H72 119.1 . . ?
C73 C72 H72 119.1 . . ?
C72 C73 C68 117.9(4) . . ?
C72 C73 C77 120.5(4) . . ?
C68 C73 C77 121.5(4) . . ?
C69 C74 C75 109.8(4) . . ?
C69 C74 C76 113.3(4) . . ?
C75 C74 C76 109.8(4) . . ?
C69 C74 H74 107.9 . . ?
C75 C74 H74 107.9 . . ?
C76 C74 H74 107.9 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 C79 110.9(4) . . ?
C73 C77 C78 113.3(4) . . ?
C79 C77 C78 110.1(4) . . ?
C73 C77 H77 107.4 . . ?
C79 C77 H77 107.4 . . ?
C78 C77 H77 107.4 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C82 C81 C81 115.2(6) . 2_685 ?
C82 C81 H81A 108.5 . . ?
C81 C81 H81A 108.5 2_685 . ?
C82 C81 H81B 108.5 . . ?
C81 C81 H81B 108.5 2_685 . ?
H81A C81 H81B 107.5 . . ?
C81 C82 C83 113.7(5) . . ?
C81 C82 H82A 108.8 . . ?
C83 C82 H82A 108.8 . . ?
C81 C82 H82B 108.8 . . ?
C83 C82 H82B 108.8 . . ?
H82A C82 H82B 107.7 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C91 C92 C93 116.4(15) . . ?
C91 C92 H92A 108.2 . . ?
C93 C92 H92A 108.2 . . ?
C91 C92 H92B 108.2 . . ?
C93 C92 H92B 108.2 . . ?
H92A C92 H92B 107.3 . . ?
C94 C93 C92 115.0(15) . . ?
C94 C93 H93A 108.5 . . ?
C92 C93 H93A 108.5 . . ?
C94 C93 H93B 108.5 . . ?
C92 C93 H93B 108.5 . . ?
H93A C93 H93B 107.5 . . ?
C93 C94 C95 100.9(13) . . ?
C93 C94 H94A 111.6 . . ?
C95 C94 H94A 111.6 . . ?
C93 C94 H94B 111.6 . . ?
C95 C94 H94B 111.6 . . ?
H94A C94 H94B 109.4 . . ?
C96 C95 C94 104.2(13) . . ?
C96 C95 H95A 110.9 . . ?
C94 C95 H95A 110.9 . . ?
C96 C95 H95B 110.9 . . ?
C94 C95 H95B 110.9 . . ?
H95A C95 H95B 108.9 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 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
C13 P1 C1 C6 -179.8(3) . . . . ?
C7 P1 C1 C6 71.8(4) . . . . ?
Pd1 P1 C1 C6 -56.6(3) . . . . ?
C13 P1 C1 C2 -55.3(4) . . . . ?
C7 P1 C1 C2 -163.7(4) . . . . ?
Pd1 P1 C1 C2 68.0(4) . . . . ?
C6 C1 C2 C3 -58.5(5) . . . . ?
P1 C1 C2 C3 175.8(3) . . . . ?
C1 C2 C3 C4 58.0(5) . . . . ?
C2 C3 C4 C5 -54.9(6) . . . . ?
C3 C4 C5 C6 53.1(6) . . . . ?
C4 C5 C6 C1 -54.9(6) . . . . ?
C2 C1 C6 C5 57.4(5) . . . . ?
P1 C1 C6 C5 -174.7(4) . . . . ?
C1 P1 C7 C12 165.8(4) . . . . ?
C13 P1 C7 C12 62.2(5) . . . . ?
Pd1 P1 C7 C12 -67.1(5) . . . . ?
C1 P1 C7 C8 28.2(5) . . . . ?
C13 P1 C7 C8 -75.4(5) . . . . ?
Pd1 P1 C7 C8 155.3(4) . . . . ?
C12 C7 C8 C9 49.1(7) . . . . ?
P1 C7 C8 C9 -173.3(4) . . . . ?
C7 C8 C9 C10 -52.6(8) . . . . ?
C8 C9 C10 C11 54.6(9) . . . . ?
C9 C10 C11 C12 -52.6(9) . . . . ?
C8 C7 C12 C11 -47.9(7) . . . . ?
P1 C7 C12 C11 172.1(4) . . . . ?
C10 C11 C12 C7 48.6(8) . . . . ?
C1 P1 C13 C14 176.4(3) . . . . ?
C7 P1 C13 C14 -81.4(3) . . . . ?
Pd1 P1 C13 C14 51.0(3) . . . . ?
C1 P1 C13 C18 -53.8(3) . . . . ?
C7 P1 C13 C18 48.4(4) . . . . ?
Pd1 P1 C13 C18 -179.3(3) . . . . ?
C18 C13 C14 C15 54.5(5) . . . . ?
P1 C13 C14 C15 -171.6(3) . . . . ?
C13 C14 C15 C16 -54.4(5) . . . . ?
C14 C15 C16 C17 54.3(5) . . . . ?
C15 C16 C17 C18 -56.8(5) . . . . ?
C16 C17 C18 C13 57.9(5) . . . . ?
C14 C13 C18 C17 -55.5(5) . . . . ?
P1 C13 C18 C17 173.4(3) . . . . ?
C26 N1 C21 C22 -167.8(4) . . . . ?
Al1 N1 C21 C22 13.2(6) . . . . ?
C26 N1 C21 C24 7.8(6) . . . . ?
Al1 N1 C21 C24 -171.3(3) . . . . ?
N1 C21 C22 C23 7.3(8) . . . . ?
C24 C21 C22 C23 -168.4(4) . . . . ?
C38 N2 C23 C22 176.5(4) . . . . ?
Al1 N2 C23 C22 -0.5(6) . . . . ?
C38 N2 C23 C25 -0.8(6) . . . . ?
Al1 N2 C23 C25 -177.7(3) . . . . ?
C21 C22 C23 N2 -13.9(7) . . . . ?
C21 C22 C23 C25 163.5(5) . . . . ?
C21 N1 C26 C31 -80.8(5) . . . . ?
Al1 N1 C26 C31 98.4(4) . . . . ?
C21 N1 C26 C27 95.2(5) . . . . ?
Al1 N1 C26 C27 -85.7(4) . . . . ?
C31 C26 C27 C28 2.3(7) . . . . ?
N1 C26 C27 C28 -173.6(4) . . . . ?
C31 C26 C27 C32 -178.2(4) . . . . ?
N1 C26 C27 C32 6.0(6) . . . . ?
C26 C27 C28 C29 0.0(7) . . . . ?
C32 C27 C28 C29 -179.6(4) . . . . ?
C27 C28 C29 C30 -1.9(7) . . . . ?
C28 C29 C30 C31 1.6(7) . . . . ?
C27 C26 C31 C30 -2.5(6) . . . . ?
N1 C26 C31 C30 173.3(4) . . . . ?
C27 C26 C31 C35 175.8(4) . . . . ?
N1 C26 C31 C35 -8.4(6) . . . . ?
C29 C30 C31 C26 0.6(7) . . . . ?
C29 C30 C31 C35 -177.8(4) . . . . ?
C28 C27 C32 C34 96.1(6) . . . . ?
C26 C27 C32 C34 -83.5(6) . . . . ?
C28 C27 C32 C33 -29.9(6) . . . . ?
C26 C27 C32 C33 150.6(5) . . . . ?
C26 C31 C35 C36 -95.2(5) . . . . ?
C30 C31 C35 C36 83.1(5) . . . . ?
C26 C31 C35 C37 139.6(4) . . . . ?
C30 C31 C35 C37 -42.2(6) . . . . ?
C23 N2 C38 C43 -94.7(5) . . . . ?
Al1 N2 C38 C43 82.5(4) . . . . ?
C23 N2 C38 C39 81.3(5) . . . . ?
Al1 N2 C38 C39 -101.5(4) . . . . ?
C43 C38 C39 C40 0.7(6) . . . . ?
N2 C38 C39 C40 -175.3(4) . . . . ?
C43 C38 C39 C44 179.3(4) . . . . ?
N2 C38 C39 C44 3.4(6) . . . . ?
C38 C39 C40 C41 0.9(7) . . . . ?
C44 C39 C40 C41 -177.8(4) . . . . ?
C39 C40 C41 C42 -1.5(7) . . . . ?
C40 C41 C42 C43 0.5(7) . . . . ?
C41 C42 C43 C38 1.1(7) . . . . ?
C41 C42 C43 C47 179.8(5) . . . . ?
C39 C38 C43 C42 -1.7(6) . . . . ?
N2 C38 C43 C42 174.3(4) . . . . ?
C39 C38 C43 C47 179.7(4) . . . . ?
N2 C38 C43 C47 -4.3(6) . . . . ?
C40 C39 C44 C45 -66.9(6) . . . . ?
C38 C39 C44 C45 114.5(5) . . . . ?
C40 C39 C44 C46 56.0(5) . . . . ?
C38 C39 C44 C46 -122.6(5) . . . . ?
C42 C43 C47 C49 -74.0(7) . . . . ?
C38 C43 C47 C49 104.6(6) . . . . ?
C42 C43 C47 C48 50.4(7) . . . . ?
C38 C43 C47 C48 -131.0(5) . . . . ?
C56 N3 C51 C52 -162.9(4) . . . . ?
Al2 N3 C51 C52 15.4(6) . . . . ?
C56 N3 C51 C54 15.1(6) . . . . ?
Al2 N3 C51 C54 -166.5(3) . . . . ?
N3 C51 C52 C53 6.0(7) . . . . ?
C54 C51 C52 C53 -172.1(4) . . . . ?
C68 N4 C53 C52 176.5(4) . . . . ?
Al2 N4 C53 C52 -0.5(6) . . . . ?
C68 N4 C53 C55 -2.4(5) . . . . ?
Al2 N4 C53 C55 -179.4(3) . . . . ?
C51 C52 C53 N4 -13.9(7) . . . . ?
C51 C52 C53 C55 165.1(4) . . . . ?
C51 N3 C56 C61 -98.1(5) . . . . ?
Al2 N3 C56 C61 83.4(4) . . . . ?
C51 N3 C56 C57 79.5(5) . . . . ?
Al2 N3 C56 C57 -99.0(4) . . . . ?
C61 C56 C57 C58 3.3(7) . . . . ?
N3 C56 C57 C58 -174.3(4) . . . . ?
C61 C56 C57 C62 -177.1(4) . . . . ?
N3 C56 C57 C62 5.3(6) . . . . ?
C56 C57 C58 C59 -3.4(7) . . . . ?
C62 C57 C58 C59 177.1(5) . . . . ?
C57 C58 C59 C60 0.9(7) . . . . ?
C58 C59 C60 C61 1.6(7) . . . . ?
C57 C56 C61 C60 -0.9(6) . . . . ?
N3 C56 C61 C60 176.6(4) . . . . ?
C57 C56 C61 C65 -178.7(4) . . . . ?
N3 C56 C61 C65 -1.2(6) . . . . ?
C59 C60 C61 C56 -1.7(6) . . . . ?
C59 C60 C61 C65 176.3(4) . . . . ?
C58 C57 C62 C64 49.3(7) . . . . ?
C56 C57 C62 C64 -130.3(5) . . . . ?
C58 C57 C62 C63 -73.1(6) . . . . ?
C56 C57 C62 C63 107.4(5) . . . . ?
C56 C61 C65 C67 -114.0(5) . . . . ?
C60 C61 C65 C67 68.1(5) . . . . ?
C56 C61 C65 C66 121.4(5) . . . . ?
C60 C61 C65 C66 -56.5(5) . . . . ?
C53 N4 C68 C73 -101.5(5) . . . . ?
Al2 N4 C68 C73 75.8(4) . . . . ?
C53 N4 C68 C69 77.4(5) . . . . ?
Al2 N4 C68 C69 -105.3(4) . . . . ?
C73 C68 C69 C70 2.6(6) . . . . ?
N4 C68 C69 C70 -176.2(4) . . . . ?
C73 C68 C69 C74 -175.7(4) . . . . ?
N4 C68 C69 C74 5.4(6) . . . . ?
C68 C69 C70 C71 -0.7(7) . . . . ?
C74 C69 C70 C71 177.7(4) . . . . ?
C69 C70 C71 C72 -1.0(7) . . . . ?
C70 C71 C72 C73 0.9(7) . . . . ?
C71 C72 C73 C68 1.0(7) . . . . ?
C71 C72 C73 C77 178.0(4) . . . . ?
C69 C68 C73 C72 -2.8(6) . . . . ?
N4 C68 C73 C72 176.1(4) . . . . ?
C69 C68 C73 C77 -179.7(4) . . . . ?
N4 C68 C73 C77 -0.8(6) . . . . ?
C70 C69 C74 C75 -75.7(5) . . . . ?
C68 C69 C74 C75 102.6(5) . . . . ?
C70 C69 C74 C76 47.5(6) . . . . ?
C68 C69 C74 C76 -134.2(4) . . . . ?
C72 C73 C77 C79 -89.1(5) . . . . ?
C68 C73 C77 C79 87.7(5) . . . . ?
C72 C73 C77 C78 35.3(6) . . . . ?
C68 C73 C77 C78 -147.8(5) . . . . ?
C81 C81 C82 C83 -176.9(7) 2_685 . . . ?
C91 C92 C93 C94 -171.7(15) . . . . ?
C92 C93 C94 C95 -168.4(12) . . . . ?
C93 C94 C95 C96 160.7(11) . . . . ?

_refine_diff_density_max         1.053
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.086

_vrf_PLAT973_PdAl2               
;
PROBLEM:  Check Calcd Positive Residual Density on Pd1 - 1.55 eA-3           
RESPONSE: 
 The data showed possibility of twinning but attempts to model 
 this twinning did not provide a satisfactory solution. However,
 this is the likely cause of some residual denisty close to the
 heaviest atom.
;


_chemical_name_systematic        '[Pd(PCy3)(Dipp-BDIAl)2]'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/heptane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
