#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:19:17 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/94/1549478.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1549478
loop_
_publ_author_name
'Hooper, Thomas N.'
'Garçon, Martí'
'White, Andrew J. P.'
'Crimmin, Mark R.'
_publ_section_title
;
 Room temperature catalytic carbon-hydrogen bond alumination of
 unactivated arenes: mechanism and selectivity.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              5435
_journal_page_last               5440
_journal_paper_doi               10.1039/c8sc02072h
_journal_volume                  9
_journal_year                    2018
_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
_chemical_name_systematic        '[Pd(PCy3)(Dipp-BDIAl)2]'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-03-13 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                94.720(5)
_cell_angle_beta                 98.247(4)
_cell_angle_gamma                108.643(6)
_cell_formula_units_Z            2
_cell_length_a                   13.2046(8)
_cell_length_b                   14.1589(11)
_cell_length_c                   23.4405(11)
_cell_measurement_reflns_used    5376
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.2930
_cell_measurement_theta_min      2.6090
_cell_volume                     4071.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.1108
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23629
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.248
_diffrn_reflns_theta_min         2.497
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.915
_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.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       block
_exptl_crystal_F_000             1522
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane/heptane'
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         16085
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0642P)²+0.3615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10859
_reflns_number_total             16085
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc02072h4.cif
_cod_data_source_block           PdAl2
_cod_depositor_comments
'Adding full bibliography for 1549475--1549478.cif.'
_cod_original_cell_volume        4071.0(5)
_cod_database_code               1549478
_shelx_shelxl_version_number     2017/1
_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'
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
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
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'
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_
_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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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) .
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
