# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1908297'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H78 Al N4 P Ru'
_chemical_formula_sum            'C47 H78 Al N4 P Ru'
_chemical_formula_weight         858.15

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'
Ru Ru -1.2594 0.8363 '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                   10.7298(5)
_cell_length_b                   11.8650(5)
_cell_length_c                   19.6541(7)
_cell_angle_alpha                83.163(3)
_cell_angle_beta                 86.568(3)
_cell_angle_gamma                70.525(4)
_cell_volume                     2341.67(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4675
_cell_measurement_theta_min      2.9610
_cell_measurement_theta_max      28.0710

_exptl_crystal_description       blocks
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.782
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.193
_exptl_absorpt_coefficient_mu    0.422
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_T_max  0.929
_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            13469
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.628
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.794
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             9230
_reflns_number_gt                7932
_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, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_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)+(0.0406P)²+3.1409P] 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         9230
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Ru1 Ru 0.22689(3) 0.53519(2) 0.28094(2) 0.02352(9) Uani 1 1 d . . . . .
Al1 Al 0.16602(9) 0.74124(8) 0.27712(4) 0.01849(19) Uani 1 1 d . . . . .
P1 P 0.39000(8) 0.38679(7) 0.22913(4) 0.02115(17) Uani 1 1 d . . . . .
H1 H 0.187(4) 0.597(3) 0.2113(19) 0.051(11) Uiso 1 1 d . . . . .
H2 H 0.088(4) 0.636(4) 0.300(2) 0.063(13) Uiso 1 1 d . . . . .
H3 H 0.320(4) 0.639(4) 0.287(2) 0.058(12) Uiso 1 1 d . . . . .
H4 H 0.132(4) 0.463(4) 0.274(2) 0.066(13) Uiso 1 1 d . . . . .
N1 N 0.1310(2) 0.8702(2) 0.20666(11) 0.0174(5) Uani 1 1 d . . . . .
C1 C 0.0891(3) 0.9869(3) 0.21692(14) 0.0223(6) Uani 1 1 d . . . . .
C2 C 0.0654(3) 1.0274(3) 0.28180(15) 0.0272(7) Uani 1 1 d . . . . .
H2A H 0.040643 1.111842 0.283107 0.033 Uiso 1 1 calc R U . . .
C3 C 0.0740(3) 0.9580(3) 0.34504(15) 0.0225(6) Uani 1 1 d . . . . .
N3 N 0.1129(2) 0.8387(2) 0.35082(11) 0.0178(5) Uani 1 1 d . . . . .
C4 C 0.0629(4) 1.0818(3) 0.15637(16) 0.0363(8) Uani 1 1 d . . . . .
H4A H 0.145383 1.074065 0.130088 0.055 Uiso 1 1 calc R U . . .
H4B H 0.028708 1.161679 0.172635 0.055 Uiso 1 1 calc R U . . .
H4C H -0.002339 1.071481 0.127042 0.055 Uiso 1 1 calc R U . . .
C5 C 0.0328(4) 1.0244(3) 0.40778(16) 0.0356(8) Uani 1 1 d . . . . .
H5A H -0.052935 1.019358 0.425109 0.053 Uiso 1 1 calc R U . . .
H5B H 0.025437 1.108957 0.395822 0.053 Uiso 1 1 calc R U . . .
H5C H 0.099119 0.988184 0.443216 0.053 Uiso 1 1 calc R U . . .
C6 C 0.1455(3) 0.8411(3) 0.13603(13) 0.0192(6) Uani 1 1 d . . . . .
C7 C 0.2616(3) 0.8385(3) 0.09872(14) 0.0224(6) Uani 1 1 d . . . . .
C8 C 0.2720(3) 0.8093(3) 0.03101(16) 0.0310(7) Uani 1 1 d . . . . .
H8A H 0.349614 0.806534 0.004393 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1707(4) 0.7844(3) 0.00269(16) 0.0349(8) Uani 1 1 d . . . . .
H9A H 0.179300 0.764811 -0.043214 0.042 Uiso 1 1 calc R U . . .
C10 C 0.0582(4) 0.7878(3) 0.03989(16) 0.0331(8) Uani 1 1 d . . . . .
H10A H -0.010429 0.770340 0.019435 0.040 Uiso 1 1 calc R U . . .
C11 C 0.0421(3) 0.8163(3) 0.10747(15) 0.0250(7) Uani 1 1 d . . . . .
C12 C 0.3731(3) 0.8681(3) 0.12838(16) 0.0278(7) Uani 1 1 d . . . . .
H12A H 0.335985 0.912568 0.169110 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4829(4) 0.7531(3) 0.1537(2) 0.0448(9) Uani 1 1 d . . . . .
H13A H 0.445162 0.702268 0.185490 0.067 Uiso 1 1 calc R U . . .
H13B H 0.548998 0.773695 0.177290 0.067 Uiso 1 1 calc R U . . .
H13C H 0.524881 0.709506 0.114543 0.067 Uiso 1 1 calc R U . . .
C14 C 0.4275(4) 0.9497(4) 0.0781(2) 0.0498(10) Uani 1 1 d . . . . .
H14A H 0.475155 0.904916 0.040433 0.075 Uiso 1 1 calc R U . . .
H14B H 0.487988 0.977139 0.101963 0.075 Uiso 1 1 calc R U . . .
H14C H 0.354227 1.019328 0.059821 0.075 Uiso 1 1 calc R U . . .
C15 C -0.0864(3) 0.8233(3) 0.14610(18) 0.0350(8) Uani 1 1 d . . . . .
H15A H -0.078056 0.840861 0.193817 0.042 Uiso 1 1 calc R U . . .
C16 C -0.2007(4) 0.9262(5) 0.1128(3) 0.0755(16) Uani 1 1 d . . . . .
H16A H -0.182423 1.001943 0.112045 0.113 Uiso 1 1 calc R U . . .
H16B H -0.282627 0.931553 0.139115 0.113 Uiso 1 1 calc R U . . .
H16C H -0.210563 0.911225 0.065734 0.113 Uiso 1 1 calc R U . . .
C17 C -0.1161(4) 0.7058(4) 0.1507(3) 0.0599(12) Uani 1 1 d . . . . .
H17A H -0.129324 0.688770 0.104559 0.090 Uiso 1 1 calc R U . . .
H17B H -0.196377 0.712589 0.178757 0.090 Uiso 1 1 calc R U . . .
H17C H -0.041706 0.640294 0.171658 0.090 Uiso 1 1 calc R U . . .
C18 C 0.1077(3) 0.7732(3) 0.41782(14) 0.0202(6) Uani 1 1 d . . . . .
C19 C -0.0077(3) 0.7461(3) 0.43817(15) 0.0261(7) Uani 1 1 d . . . . .
C20 C -0.0085(4) 0.6782(3) 0.50125(17) 0.0372(8) Uani 1 1 d . . . . .
H20A H -0.085613 0.658857 0.515930 0.045 Uiso 1 1 calc R U . . .
C21 C 0.0993(4) 0.6390(4) 0.54230(18) 0.0427(9) Uani 1 1 d . . . . .
H21A H 0.096562 0.592697 0.584924 0.051 Uiso 1 1 calc R U . . .
C22 C 0.2114(4) 0.6663(3) 0.52212(17) 0.0359(8) Uani 1 1 d . . . . .
H22A H 0.285219 0.639122 0.551378 0.043 Uiso 1 1 calc R U . . .
C23 C 0.2194(3) 0.7330(3) 0.45956(15) 0.0251(7) Uani 1 1 d . . . . .
C24 C -0.1328(3) 0.7910(3) 0.39647(18) 0.0335(8) Uani 1 1 d . . . . .
H24A H -0.115755 0.837489 0.353122 0.040 Uiso 1 1 calc R U . . .
C25 C -0.2459(4) 0.8756(4) 0.4371(3) 0.0642(13) Uani 1 1 d . . . . .
H25A H -0.267309 0.830060 0.478487 0.096 Uiso 1 1 calc R U . . .
H25B H -0.324186 0.909736 0.408566 0.096 Uiso 1 1 calc R U . . .
H25C H -0.218062 0.940580 0.450206 0.096 Uiso 1 1 calc R U . . .
C26 C -0.1770(4) 0.6888(4) 0.3779(2) 0.0464(10) Uani 1 1 d . . . . .
H26A H -0.104819 0.632861 0.353447 0.070 Uiso 1 1 calc R U . . .
H26B H -0.254217 0.721974 0.348506 0.070 Uiso 1 1 calc R U . . .
H26C H -0.200381 0.646058 0.419861 0.070 Uiso 1 1 calc R U . . .
C27 C 0.3453(3) 0.7608(3) 0.43949(17) 0.0324(8) Uani 1 1 d . . . . .
H27A H 0.329902 0.815510 0.395776 0.039 Uiso 1 1 calc R U . . .
C28 C 0.4613(4) 0.6482(4) 0.4279(2) 0.0458(10) Uani 1 1 d . . . . .
H28A H 0.481629 0.595666 0.471036 0.069 Uiso 1 1 calc R U . . .
H28B H 0.538693 0.670820 0.411698 0.069 Uiso 1 1 calc R U . . .
H28C H 0.438223 0.605483 0.393470 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3843(4) 0.8243(4) 0.4944(3) 0.0603(13) Uani 1 1 d . . . . .
H29A H 0.310324 0.896540 0.503277 0.090 Uiso 1 1 calc R U . . .
H29B H 0.461531 0.847125 0.478019 0.090 Uiso 1 1 calc R U . . .
H29C H 0.405825 0.769808 0.536723 0.090 Uiso 1 1 calc R U . . .
N30 N 0.2648(3) 0.4570(3) 0.37661(14) 0.0357(7) Uani 1 1 d . . . . .
N31 N 0.2874(4) 0.4174(3) 0.43038(17) 0.0559(10) Uani 1 1 d . . . . .
C32 C 0.4355(4) 0.2293(3) 0.27155(16) 0.0299(7) Uani 1 1 d . . . . .
H32A H 0.499327 0.224153 0.307765 0.036 Uiso 1 1 calc R U . . .
C33 C 0.5085(5) 0.1283(3) 0.22642(19) 0.0469(10) Uani 1 1 d . . . . .
H33A H 0.447496 0.123337 0.191942 0.056 Uiso 1 1 calc R U . . .
H33B H 0.583507 0.147185 0.201726 0.056 Uiso 1 1 calc R U . . .
C34 C 0.5604(5) 0.0069(3) 0.2705(2) 0.0546(11) Uani 1 1 d . . . . .
H34A H 0.603361 -0.056998 0.240307 0.065 Uiso 1 1 calc R U . . .
H34B H 0.627922 0.009781 0.301787 0.065 Uiso 1 1 calc R U . . .
C35 C 0.4509(4) -0.0243(3) 0.3123(2) 0.0459(10) Uani 1 1 d . . . . .
H35A H 0.489658 -0.098601 0.343298 0.055 Uiso 1 1 calc R U . . .
H35B H 0.390607 -0.039740 0.281163 0.055 Uiso 1 1 calc R U . . .
C36 C 0.3729(4) 0.0769(3) 0.35439(19) 0.0409(9) Uani 1 1 d . . . . .
H36A H 0.430222 0.084227 0.390111 0.049 Uiso 1 1 calc R U . . .
H36B H 0.297259 0.057189 0.377663 0.049 Uiso 1 1 calc R U . . .
C37 C 0.3212(4) 0.1978(3) 0.30960(19) 0.0380(8) Uani 1 1 d . . . . .
H37A H 0.258397 0.192822 0.276075 0.046 Uiso 1 1 calc R U . . .
H37B H 0.273292 0.261850 0.338832 0.046 Uiso 1 1 calc R U . . .
C38 C 0.3593(3) 0.3717(3) 0.13920(15) 0.0266(7) Uani 1 1 d . . . . .
H38A H 0.433203 0.301721 0.123928 0.032 Uiso 1 1 calc R U . . .
C39 C 0.2301(4) 0.3455(4) 0.13362(17) 0.0417(9) Uani 1 1 d . . . . .
H39A H 0.155689 0.411931 0.150500 0.050 Uiso 1 1 calc R U . . .
H39B H 0.234152 0.270739 0.163176 0.050 Uiso 1 1 calc R U . . .
C40 C 0.2041(5) 0.3313(4) 0.05955(19) 0.0571(13) Uani 1 1 d . . . . .
H40A H 0.272773 0.259175 0.044288 0.069 Uiso 1 1 calc R U . . .
H40B H 0.117105 0.319892 0.057672 0.069 Uiso 1 1 calc R U . . .
C41 C 0.2055(5) 0.4413(4) 0.01187(19) 0.0539(12) Uani 1 1 d . . . . .
H41A H 0.130683 0.511915 0.024120 0.065 Uiso 1 1 calc R U . . .
H41B H 0.193946 0.428373 -0.035868 0.065 Uiso 1 1 calc R U . . .
C42 C 0.3346(4) 0.4662(3) 0.01665(16) 0.0378(9) Uani 1 1 d . . . . .
H42A H 0.332050 0.539670 -0.013721 0.045 Uiso 1 1 calc R U . . .
H42B H 0.408828 0.398264 0.000984 0.045 Uiso 1 1 calc R U . . .
C43 C 0.3572(3) 0.4827(3) 0.09026(15) 0.0274(7) Uani 1 1 d . . . . .
H43A H 0.285838 0.553813 0.104813 0.033 Uiso 1 1 calc R U . . .
H43B H 0.442303 0.497468 0.092419 0.033 Uiso 1 1 calc R U . . .
C44 C 0.5528(3) 0.4139(3) 0.22186(15) 0.0245(6) Uani 1 1 d . . . . .
H44A H 0.530893 0.498486 0.199865 0.029 Uiso 1 1 calc R U . . .
C45 C 0.6682(3) 0.3413(3) 0.17746(18) 0.0366(8) Uani 1 1 d . . . . .
H45A H 0.704728 0.257760 0.199261 0.044 Uiso 1 1 calc R U . . .
H45B H 0.635811 0.338771 0.131738 0.044 Uiso 1 1 calc R U . . .
C46 C 0.7768(4) 0.3997(4) 0.16956(19) 0.0426(9) Uani 1 1 d . . . . .
H46A H 0.850897 0.352186 0.141352 0.051 Uiso 1 1 calc R U . . .
H46B H 0.741162 0.481720 0.145557 0.051 Uiso 1 1 calc R U . . .
C47 C 0.8275(4) 0.4064(4) 0.23915(19) 0.0435(9) Uani 1 1 d . . . . .
H47A H 0.870932 0.324127 0.261319 0.052 Uiso 1 1 calc R U . . .
H47B H 0.893925 0.448219 0.232981 0.052 Uiso 1 1 calc R U . . .
C48 C 0.7151(4) 0.4730(3) 0.28439(18) 0.0370(8) Uani 1 1 d . . . . .
H48A H 0.678713 0.557893 0.264702 0.044 Uiso 1 1 calc R U . . .
H48B H 0.748998 0.471829 0.330310 0.044 Uiso 1 1 calc R U . . .
C49 C 0.6051(3) 0.4174(3) 0.29165(16) 0.0316(7) Uani 1 1 d . . . . .
H49A H 0.639339 0.334692 0.314905 0.038 Uiso 1 1 calc R U . . .
H49B H 0.532003 0.465048 0.320360 0.038 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
Ru1 N30 1.997(3) . ?
Ru1 Al1 2.3037(9) . ?
Ru1 P1 2.3149(8) . ?
Al1 N1 1.890(2) . ?
Al1 N3 1.902(2) . ?
P1 C38 1.857(3) . ?
P1 C32 1.870(3) . ?
P1 C44 1.873(3) . ?
N1 C1 1.342(4) . ?
N1 C6 1.457(3) . ?
C1 C2 1.395(4) . ?
C1 C4 1.508(4) . ?
C2 C3 1.397(4) . ?
C3 N3 1.329(4) . ?
C3 C5 1.507(4) . ?
N3 C18 1.455(4) . ?
C6 C7 1.400(4) . ?
C6 C11 1.402(4) . ?
C7 C8 1.404(4) . ?
C7 C12 1.518(4) . ?
C8 C9 1.380(5) . ?
C9 C10 1.365(5) . ?
C10 C11 1.396(4) . ?
C11 C15 1.516(4) . ?
C12 C14 1.527(5) . ?
C12 C13 1.528(5) . ?
C15 C17 1.522(5) . ?
C15 C16 1.527(6) . ?
C18 C19 1.405(4) . ?
C18 C23 1.407(4) . ?
C19 C20 1.397(5) . ?
C19 C24 1.520(5) . ?
C20 C21 1.367(5) . ?
C21 C22 1.371(5) . ?
C22 C23 1.396(4) . ?
C23 C27 1.513(4) . ?
C24 C26 1.529(5) . ?
C24 C25 1.543(5) . ?
C27 C28 1.522(5) . ?
C27 C29 1.538(5) . ?
N30 N31 1.110(4) . ?
C32 C37 1.527(5) . ?
C32 C33 1.543(5) . ?
C33 C34 1.537(5) . ?
C34 C35 1.514(6) . ?
C35 C36 1.520(5) . ?
C36 C37 1.538(5) . ?
C38 C43 1.530(4) . ?
C38 C39 1.531(5) . ?
C39 C40 1.537(5) . ?
C40 C41 1.517(5) . ?
C41 C42 1.520(6) . ?
C42 C43 1.527(4) . ?
C44 C49 1.523(4) . ?
C44 C45 1.541(4) . ?
C45 C46 1.534(5) . ?
C46 C47 1.522(5) . ?
C47 C48 1.507(5) . ?
C48 C49 1.525(5) . ?

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
N30 Ru1 Al1 111.15(9) . . ?
N30 Ru1 P1 95.70(9) . . ?
Al1 Ru1 P1 135.60(3) . . ?
N1 Al1 N3 95.92(10) . . ?
N1 Al1 Ru1 135.17(8) . . ?
N3 Al1 Ru1 128.54(8) . . ?
C38 P1 C32 103.59(14) . . ?
C38 P1 C44 102.75(14) . . ?
C32 P1 C44 102.50(15) . . ?
C38 P1 Ru1 115.55(11) . . ?
C32 P1 Ru1 117.94(11) . . ?
C44 P1 Ru1 112.61(10) . . ?
C1 N1 C6 117.5(2) . . ?
C1 N1 Al1 124.76(19) . . ?
C6 N1 Al1 117.72(18) . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 C4 119.8(3) . . ?
C2 C1 C4 116.7(3) . . ?
C1 C2 C3 127.4(3) . . ?
N3 C3 C2 122.5(3) . . ?
N3 C3 C5 120.3(3) . . ?
C2 C3 C5 117.1(3) . . ?
C3 N3 C18 119.2(2) . . ?
C3 N3 Al1 125.74(19) . . ?
C18 N3 Al1 114.89(18) . . ?
C7 C6 C11 121.9(3) . . ?
C7 C6 N1 119.4(2) . . ?
C11 C6 N1 118.6(3) . . ?
C6 C7 C8 117.6(3) . . ?
C6 C7 C12 122.5(3) . . ?
C8 C7 C12 119.9(3) . . ?
C9 C8 C7 120.7(3) . . ?
C10 C9 C8 120.7(3) . . ?
C9 C10 C11 121.2(3) . . ?
C10 C11 C6 117.8(3) . . ?
C10 C11 C15 119.4(3) . . ?
C6 C11 C15 122.7(3) . . ?
C7 C12 C14 112.6(3) . . ?
C7 C12 C13 110.6(3) . . ?
C14 C12 C13 111.2(3) . . ?
C11 C15 C17 112.3(3) . . ?
C11 C15 C16 110.3(3) . . ?
C17 C15 C16 110.2(3) . . ?
C19 C18 C23 121.1(3) . . ?
C19 C18 N3 118.9(3) . . ?
C23 C18 N3 120.0(3) . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 C24 118.6(3) . . ?
C18 C19 C24 123.3(3) . . ?
C21 C20 C19 121.4(3) . . ?
C20 C21 C22 120.2(3) . . ?
C21 C22 C23 121.5(3) . . ?
C22 C23 C18 117.9(3) . . ?
C22 C23 C27 119.5(3) . . ?
C18 C23 C27 122.6(3) . . ?
C19 C24 C26 112.6(3) . . ?
C19 C24 C25 109.8(3) . . ?
C26 C24 C25 108.7(3) . . ?
C23 C27 C28 112.3(3) . . ?
C23 C27 C29 111.6(3) . . ?
C28 C27 C29 108.0(3) . . ?
N31 N30 Ru1 177.2(3) . . ?
C37 C32 C33 108.6(3) . . ?
C37 C32 P1 114.5(2) . . ?
C33 C32 P1 116.6(2) . . ?
C34 C33 C32 110.6(3) . . ?
C35 C34 C33 112.1(4) . . ?
C34 C35 C36 111.2(3) . . ?
C35 C36 C37 111.8(3) . . ?
C32 C37 C36 110.5(3) . . ?
C43 C38 C39 109.5(3) . . ?
C43 C38 P1 112.6(2) . . ?
C39 C38 P1 111.5(2) . . ?
C38 C39 C40 112.1(3) . . ?
C41 C40 C39 110.7(3) . . ?
C40 C41 C42 111.0(3) . . ?
C41 C42 C43 110.6(3) . . ?
C42 C43 C38 111.2(3) . . ?
C49 C44 C45 108.7(3) . . ?
C49 C44 P1 112.1(2) . . ?
C45 C44 P1 121.8(2) . . ?
C46 C45 C44 109.9(3) . . ?
C47 C46 C45 111.0(3) . . ?
C48 C47 C46 110.5(3) . . ?
C47 C48 C49 111.8(3) . . ?
C44 C49 C48 111.0(3) . . ?

_refine_diff_density_max         1.215
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1916498'
loop_
_audit_author_name
_audit_author_address
'Thomas Hooper'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C92 H122 Al4 N8 Pd4'
_chemical_formula_sum            'C92 H122 Al4 N8 Pd4'
_chemical_formula_weight         1873.49

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'
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                   12.1911(5)
_cell_length_b                   13.8827(7)
_cell_length_c                   15.1624(6)
_cell_angle_alpha                106.195(4)
_cell_angle_beta                 102.711(3)
_cell_angle_gamma                103.796(4)
_cell_volume                     2277.47(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5097
_cell_measurement_theta_min      2.5940
_cell_measurement_theta_max      28.0660

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             966
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.171
_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
-3 -5 3 0.0699
-1 0 1 0.0290
1 0 5 0.0650
5 -2 -2 0.0482
0 1 -1 0.0697
1 -5 5 0.1009
-1 -5 0 0.0639
0 1 0 0.0977
0 0 -1 0.0661
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
-2.9975 -4.9947 2.9966 -0.1000 0.1989 0.2725
-0.9987 0.0000 0.9989 0.0386 0.0216 0.0513
1.0007 -0.0005 4.9938 0.0758 -0.2316 0.1408
4.9936 -1.9983 -1.9980 -0.2224 -0.1591 -0.1131
-0.0000 0.9990 -0.9988 0.0241 0.0082 -0.0557
0.9991 -4.9953 4.9937 -0.1402 -0.0974 0.2594
-1.0005 -4.9947 0.0000 -0.1964 0.1908 0.1379
0.0003 0.9990 0.0000 0.0432 -0.0268 -0.0237
-0.0003 0.0001 -0.9988 -0.0191 0.0350 -0.0320
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_T_max  0.938
_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 0.959
_oxdiff_exptl_absorpt_empirical_full_max 1.031
_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            13385
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.477
_diffrn_reflns_theta_max         28.194
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.806
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             9030
_reflns_number_gt                7357
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Metal bound hydrides (H1, H2, H3) were located in the difference map and refined freely.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+3.8788P] 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         9030
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.023
_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 0.28835(2) 0.50370(2) 0.43585(2) 0.02210(8) Uani 1 1 d . . . . .
H1 H 0.221(4) 0.481(3) 0.321(3) 0.042(12) Uiso 1 1 d . . . . .
H2 H 0.191(4) 0.517(3) 0.499(3) 0.047(13) Uiso 1 1 d . . . . .
Pd2 Pd 0.51713(3) 0.48663(3) 0.40660(2) 0.03370(10) Uani 1 1 d . . . . .
H3 H 0.551(4) 0.471(4) 0.312(3) 0.072(16) Uiso 1 1 d . . . . .
Al1 Al 0.34082(9) 0.47832(9) 0.28845(7) 0.0185(2) Uani 1 1 d . . . . .
Al2 Al 0.70691(9) 0.47121(9) 0.39279(7) 0.0200(2) Uani 1 1 d . . . . .
N1 N 0.2801(3) 0.3600(2) 0.17018(19) 0.0212(7) Uani 1 1 d . . . . .
N3 N 0.3600(3) 0.5801(2) 0.2265(2) 0.0225(7) Uani 1 1 d . . . . .
C1 C 0.3305(3) 0.3653(3) 0.1004(2) 0.0244(8) Uani 1 1 d . . . . .
C2 C 0.3963(3) 0.4606(3) 0.0978(2) 0.0258(8) Uani 1 1 d . . . . .
H2A H 0.445124 0.456557 0.056794 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3979(3) 0.5613(3) 0.1494(3) 0.0254(8) Uani 1 1 d . . . . .
C4 C 0.3106(4) 0.2647(3) 0.0198(3) 0.0314(9) Uani 1 1 d . . . . .
H4A H 0.319476 0.209352 0.046471 0.047 Uiso 1 1 calc R U . . .
H4B H 0.368993 0.277043 -0.014481 0.047 Uiso 1 1 calc R U . . .
H4C H 0.230403 0.242243 -0.025149 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4396(4) 0.6500(3) 0.1136(3) 0.0420(11) Uani 1 1 d . . . . .
H5A H 0.373344 0.675244 0.092462 0.063 Uiso 1 1 calc R U . . .
H5B H 0.468833 0.624308 0.059230 0.063 Uiso 1 1 calc R U . . .
H5C H 0.503661 0.708289 0.165783 0.063 Uiso 1 1 calc R U . . .
C6 C 0.1868(3) 0.2652(3) 0.1548(3) 0.0257(8) Uani 1 1 d . . . . .
C7 C 0.0747(4) 0.2416(3) 0.0889(3) 0.0362(10) Uani 1 1 d . . . . .
C8 C -0.0142(4) 0.1503(4) 0.0758(3) 0.0449(12) Uani 1 1 d . . . . .
H8 H -0.089499 0.132899 0.030049 0.054 Uiso 1 1 calc R U . . .
C9 C 0.0023(4) 0.0851(4) 0.1260(3) 0.0487(14) Uani 1 1 d . . . . .
C10 C 0.1128(5) 0.1099(4) 0.1916(3) 0.0456(12) Uani 1 1 d . . . . .
H10 H 0.125149 0.064715 0.227026 0.055 Uiso 1 1 calc R U . . .
C11 C 0.2065(4) 0.1998(3) 0.2072(3) 0.0324(9) Uani 1 1 d . . . . .
C12 C 0.0481(4) 0.3099(4) 0.0316(4) 0.0575(14) Uani 1 1 d . . . . .
H12A H 0.122150 0.362573 0.038647 0.086 Uiso 1 1 calc R U . . .
H12B H -0.005235 0.346004 0.055206 0.086 Uiso 1 1 calc R U . . .
H12C H 0.009940 0.265756 -0.036645 0.086 Uiso 1 1 calc R U . . .
C13 C -0.0969(5) -0.0138(4) 0.1104(4) 0.081(2) Uani 1 1 d . . . . .
H13A H -0.064974 -0.057001 0.143706 0.121 Uiso 1 1 calc R U . . .
H13B H -0.131495 -0.054727 0.041156 0.121 Uiso 1 1 calc R U . . .
H13C H -0.158279 0.006492 0.136179 0.121 Uiso 1 1 calc R U . . .
C14 C 0.3243(4) 0.2237(4) 0.2789(3) 0.0455(12) Uani 1 1 d . . . . .
H14A H 0.387729 0.245543 0.251605 0.068 Uiso 1 1 calc R U . . .
H14B H 0.328417 0.160311 0.294122 0.068 Uiso 1 1 calc R U . . .
H14C H 0.333890 0.281038 0.337973 0.068 Uiso 1 1 calc R U . . .
C15 C 0.3395(4) 0.6803(3) 0.2649(3) 0.0268(9) Uani 1 1 d . . . . .
C16 C 0.4257(4) 0.7620(3) 0.3434(3) 0.0323(9) Uani 1 1 d . . . . .
C17 C 0.3996(4) 0.8553(3) 0.3777(3) 0.0416(11) Uani 1 1 d . . . . .
H17 H 0.458307 0.912631 0.430102 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2938(5) 0.8686(4) 0.3399(3) 0.0425(11) Uani 1 1 d . . . . .
C19 C 0.2101(4) 0.7849(4) 0.2623(3) 0.0422(11) Uani 1 1 d . . . . .
H19 H 0.136368 0.792700 0.234491 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2303(4) 0.6899(3) 0.2238(3) 0.0347(10) Uani 1 1 d . . . . .
C21 C 0.5413(4) 0.7505(4) 0.3894(4) 0.0516(13) Uani 1 1 d . . . . .
H21A H 0.528359 0.703477 0.426411 0.077 Uiso 1 1 calc R U . . .
H21B H 0.596569 0.820175 0.432737 0.077 Uiso 1 1 calc R U . . .
H21C H 0.574853 0.720424 0.339285 0.077 Uiso 1 1 calc R U . . .
C22 C 0.2682(6) 0.9694(4) 0.3820(4) 0.0675(17) Uani 1 1 d . . . . .
H22A H 0.286751 0.987919 0.452079 0.101 Uiso 1 1 calc R U . . .
H22B H 0.184117 0.959508 0.353707 0.101 Uiso 1 1 calc R U . . .
H22C H 0.317144 1.026614 0.367671 0.101 Uiso 1 1 calc R U . . .
C23 C 0.1342(4) 0.5975(4) 0.1440(3) 0.0546(14) Uani 1 1 d . . . . .
H23A H 0.160496 0.579267 0.086701 0.082 Uiso 1 1 calc R U . . .
H23B H 0.061915 0.616804 0.128229 0.082 Uiso 1 1 calc R U . . .
H23C H 0.117664 0.536497 0.165186 0.082 Uiso 1 1 calc R U . . .
N31 N 0.7274(3) 0.3476(2) 0.3115(2) 0.0218(7) Uani 1 1 d . . . . .
N33 N 0.8179(3) 0.5706(2) 0.3634(2) 0.0223(7) Uani 1 1 d . . . . .
C31 C 0.8374(3) 0.3534(3) 0.3085(2) 0.0248(8) Uani 1 1 d . . . . .
C32 C 0.9286(3) 0.4484(3) 0.3391(3) 0.0287(9) Uani 1 1 d . . . . .
H32 H 1.006777 0.444193 0.349539 0.034 Uiso 1 1 calc R U . . .
C33 C 0.9183(3) 0.5491(3) 0.3562(3) 0.0260(8) Uani 1 1 d . . . . .
C34 C 0.8658(4) 0.2533(4) 0.2670(3) 0.0380(10) Uani 1 1 d . . . . .
H34A H 0.843971 0.204697 0.300946 0.057 Uiso 1 1 calc R U . . .
H34B H 0.950918 0.270837 0.274753 0.057 Uiso 1 1 calc R U . . .
H34C H 0.820778 0.219496 0.198210 0.057 Uiso 1 1 calc R U . . .
C35 C 1.0242(4) 0.6372(3) 0.3637(3) 0.0389(10) Uani 1 1 d . . . . .
H35A H 1.007765 0.656911 0.306072 0.058 Uiso 1 1 calc R U . . .
H35B H 1.093874 0.613117 0.368697 0.058 Uiso 1 1 calc R U . . .
H35C H 1.039660 0.698749 0.421141 0.058 Uiso 1 1 calc R U . . .
C36 C 0.6382(3) 0.2449(3) 0.2649(3) 0.0246(8) Uani 1 1 d . . . . .
C37 C 0.5808(3) 0.2115(3) 0.1657(3) 0.0277(9) Uani 1 1 d . . . . .
C38 C 0.4971(4) 0.1114(3) 0.1200(3) 0.0350(10) Uani 1 1 d . . . . .
H38 H 0.458183 0.088401 0.052618 0.042 Uiso 1 1 calc R U . . .
C39 C 0.4686(4) 0.0436(3) 0.1701(3) 0.0402(11) Uani 1 1 d . . . . .
C40 C 0.5268(4) 0.0787(3) 0.2675(3) 0.0394(11) Uani 1 1 d . . . . .
H40 H 0.508653 0.033080 0.302430 0.047 Uiso 1 1 calc R U . . .
C41 C 0.6116(4) 0.1791(3) 0.3174(3) 0.0303(9) Uani 1 1 d . . . . .
C42 C 0.6115(4) 0.2829(3) 0.1101(3) 0.0367(10) Uani 1 1 d . . . . .
H42A H 0.595726 0.349199 0.137162 0.055 Uiso 1 1 calc R U . . .
H42B H 0.563043 0.247810 0.042255 0.055 Uiso 1 1 calc R U . . .
H42C H 0.695703 0.298274 0.114670 0.055 Uiso 1 1 calc R U . . .
C43 C 0.3730(5) -0.0632(4) 0.1199(4) 0.0667(16) Uani 1 1 d . . . . .
H43A H 0.298679 -0.057907 0.132282 0.100 Uiso 1 1 calc R U . . .
H43B H 0.397298 -0.115439 0.144694 0.100 Uiso 1 1 calc R U . . .
H43C H 0.361163 -0.085326 0.050308 0.100 Uiso 1 1 calc R U . . .
C44 C 0.6736(4) 0.2134(4) 0.4238(3) 0.0443(12) Uani 1 1 d . . . . .
H44A H 0.759661 0.238521 0.436078 0.066 Uiso 1 1 calc R U . . .
H44B H 0.652856 0.153291 0.445668 0.066 Uiso 1 1 calc R U . . .
H44C H 0.648632 0.270698 0.458987 0.066 Uiso 1 1 calc R U . . .
C45 C 0.8135(3) 0.6732(3) 0.3625(3) 0.0243(8) Uani 1 1 d . . . . .
C46 C 0.8467(3) 0.7580(3) 0.4488(3) 0.0278(9) Uani 1 1 d . . . . .
C47 C 0.8507(4) 0.8578(3) 0.4451(3) 0.0352(10) Uani 1 1 d . . . . .
H47 H 0.875681 0.916093 0.503880 0.042 Uiso 1 1 calc R U . . .
C48 C 0.8195(4) 0.8751(4) 0.3590(3) 0.0399(11) Uani 1 1 d . . . . .
C49 C 0.7853(4) 0.7882(4) 0.2738(3) 0.0374(10) Uani 1 1 d . . . . .
H49 H 0.763537 0.798262 0.213728 0.045 Uiso 1 1 calc R U . . .
C50 C 0.7819(3) 0.6878(3) 0.2740(3) 0.0287(9) Uani 1 1 d . . . . .
C51 C 0.8817(4) 0.7431(4) 0.5448(3) 0.0421(11) Uani 1 1 d . . . . .
H51A H 0.813953 0.693879 0.551008 0.063 Uiso 1 1 calc R U . . .
H51B H 0.906110 0.811535 0.597057 0.063 Uiso 1 1 calc R U . . .
H51C H 0.947930 0.714334 0.548563 0.063 Uiso 1 1 calc R U . . .
C52 C 0.8216(5) 0.9835(4) 0.3565(4) 0.0621(15) Uani 1 1 d . . . . .
H52A H 0.848375 1.034259 0.422554 0.093 Uiso 1 1 calc R U . . .
H52B H 0.741666 0.980797 0.323361 0.093 Uiso 1 1 calc R U . . .
H52C H 0.876185 1.005667 0.321779 0.093 Uiso 1 1 calc R U . . .
C53 C 0.7458(4) 0.5957(4) 0.1807(3) 0.0433(11) Uani 1 1 d . . . . .
H53A H 0.809599 0.564175 0.179705 0.065 Uiso 1 1 calc R U . . .
H53B H 0.731207 0.620770 0.126208 0.065 Uiso 1 1 calc R U . . .
H53C H 0.673311 0.542520 0.175633 0.065 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 Al1 2.4137(10) . ?
Pd1 Al2 2.5089(10) 2_666 ?
Pd1 Pd2 2.9197(4) 2_666 ?
Pd1 Pd2 2.9720(4) . ?
Pd1 H1 1.65(4) . ?
Pd1 H2 1.69(4) . ?
Pd2 Al2 2.4222(11) . ?
Pd2 Al1 2.4320(10) . ?
Pd2 Pd2 2.8883(5) 2_666 ?
Pd2 H3 1.55(5) . ?
Al1 N3 1.900(3) . ?
Al1 N1 1.911(3) . ?
Al1 H1 1.65(4) . ?
Al2 N33 1.911(3) . ?
Al2 N31 1.920(3) . ?
Al2 H3 2.02(5) . ?
N1 C1 1.345(4) . ?
N1 C6 1.442(5) . ?
N3 C3 1.332(4) . ?
N3 C15 1.454(5) . ?
C1 C2 1.390(5) . ?
C1 C4 1.503(5) . ?
C2 C3 1.393(5) . ?
C2 H2A 0.9500 . ?
C3 C5 1.505(5) . ?
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 1.391(6) . ?
C6 C7 1.405(5) . ?
C7 C8 1.389(6) . ?
C7 C12 1.498(7) . ?
C8 C9 1.358(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(7) . ?
C9 C13 1.518(6) . ?
C10 C11 1.398(6) . ?
C10 H10 0.9500 . ?
C11 C14 1.496(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.391(6) . ?
C15 C20 1.393(6) . ?
C16 C17 1.394(6) . ?
C16 C21 1.496(6) . ?
C17 C18 1.369(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(7) . ?
C18 C22 1.503(6) . ?
C19 C20 1.389(6) . ?
C19 H19 0.9500 . ?
C20 C23 1.509(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N31 C31 1.336(4) . ?
N31 C36 1.440(5) . ?
N33 C33 1.347(4) . ?
N33 C45 1.441(5) . ?
C31 C32 1.386(5) . ?
C31 C34 1.511(5) . ?
C32 C33 1.390(5) . ?
C32 H32 0.9500 . ?
C33 C35 1.510(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C41 1.397(5) . ?
C36 C37 1.399(5) . ?
C37 C38 1.389(5) . ?
C37 C42 1.505(5) . ?
C38 C39 1.394(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(6) . ?
C39 C43 1.514(6) . ?
C40 C41 1.401(6) . ?
C40 H40 0.9500 . ?
C41 C44 1.505(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.394(5) . ?
C45 C50 1.397(5) . ?
C46 C47 1.393(6) . ?
C46 C51 1.509(5) . ?
C47 C48 1.380(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.397(6) . ?
C48 C52 1.510(6) . ?
C49 C50 1.386(6) . ?
C49 H49 0.9500 . ?
C50 C53 1.509(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 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
Al1 Pd1 Al2 163.48(4) . 2_666 ?
Al1 Pd1 Pd2 111.14(3) . 2_666 ?
Al2 Pd1 Pd2 52.33(2) 2_666 2_666 ?
Al1 Pd1 Pd2 52.45(3) . . ?
Al2 Pd1 Pd2 111.03(3) 2_666 . ?
Pd2 Pd1 Pd2 58.703(11) 2_666 . ?
Al1 Pd1 H1 42.9(14) . . ?
Al2 Pd1 H1 153.4(14) 2_666 . ?
Pd2 Pd1 H1 153.5(14) 2_666 . ?
Pd2 Pd1 H1 95.2(14) . . ?
Al1 Pd1 H2 151.9(14) . . ?
Al2 Pd1 H2 44.6(14) 2_666 . ?
Pd2 Pd1 H2 97.0(14) 2_666 . ?
Pd2 Pd1 H2 155.7(14) . . ?
H1 Pd1 H2 109(2) . . ?
Al2 Pd2 Al1 131.72(3) . . ?
Al2 Pd2 Pd2 116.62(3) . 2_666 ?
Al1 Pd2 Pd2 111.63(3) . 2_666 ?
Al2 Pd2 Pd1 55.08(2) . 2_666 ?
Al1 Pd2 Pd1 173.13(3) . 2_666 ?
Pd2 Pd2 Pd1 61.552(11) 2_666 2_666 ?
Al2 Pd2 Pd1 176.28(3) . . ?
Al1 Pd2 Pd1 51.89(2) . . ?
Pd2 Pd2 Pd1 59.744(11) 2_666 . ?
Pd1 Pd2 Pd1 121.296(11) 2_666 . ?
Al2 Pd2 H3 56.1(19) . . ?
Al1 Pd2 H3 75.6(19) . . ?
Pd2 Pd2 H3 172.7(19) 2_666 . ?
Pd1 Pd2 H3 111.2(19) 2_666 . ?
Pd1 Pd2 H3 127.5(19) . . ?
N3 Al1 N1 93.99(13) . . ?
N3 Al1 Pd1 124.37(10) . . ?
N1 Al1 Pd1 130.39(10) . . ?
N3 Al1 Pd2 116.63(10) . . ?
N1 Al1 Pd2 117.04(10) . . ?
Pd1 Al1 Pd2 75.66(3) . . ?
N3 Al1 H1 104.5(15) . . ?
N1 Al1 H1 102.5(14) . . ?
Pd1 Al1 H1 43.1(14) . . ?
Pd2 Al1 H1 118.6(14) . . ?
N33 Al2 N31 95.60(13) . . ?
N33 Al2 Pd2 123.86(11) . . ?
N31 Al2 Pd2 124.41(10) . . ?
N33 Al2 Pd1 120.81(10) . 2_666 ?
N31 Al2 Pd1 121.89(10) . 2_666 ?
Pd2 Al2 Pd1 72.59(3) . 2_666 ?
N33 Al2 H3 101.3(14) . . ?
N31 Al2 H3 101.3(14) . . ?
Pd2 Al2 H3 39.6(14) . . ?
Pd1 Al2 H3 112.2(14) 2_666 . ?
C1 N1 C6 119.4(3) . . ?
C1 N1 Al1 117.8(2) . . ?
C6 N1 Al1 122.8(2) . . ?
C3 N3 C15 119.5(3) . . ?
C3 N3 Al1 119.5(3) . . ?
C15 N3 Al1 121.0(2) . . ?
N1 C1 C2 122.6(3) . . ?
N1 C1 C4 118.8(3) . . ?
C2 C1 C4 118.6(3) . . ?
C1 C2 C3 126.4(3) . . ?
C1 C2 H2A 116.8 . . ?
C3 C2 H2A 116.8 . . ?
N3 C3 C2 122.1(3) . . ?
N3 C3 C5 119.7(3) . . ?
C2 C3 C5 118.2(3) . . ?
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 120.4(4) . . ?
C11 C6 N1 120.2(3) . . ?
C7 C6 N1 119.3(4) . . ?
C8 C7 C6 118.4(4) . . ?
C8 C7 C12 118.9(4) . . ?
C6 C7 C12 122.7(4) . . ?
C9 C8 C7 122.5(5) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C8 C9 C10 118.5(4) . . ?
C8 C9 C13 121.2(5) . . ?
C10 C9 C13 120.2(5) . . ?
C9 C10 C11 121.8(5) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C10 118.3(4) . . ?
C6 C11 C14 121.7(4) . . ?
C10 C11 C14 120.0(4) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.6(4) . . ?
C16 C15 N3 120.0(4) . . ?
C20 C15 N3 118.3(4) . . ?
C15 C16 C17 117.1(4) . . ?
C15 C16 C21 121.7(4) . . ?
C17 C16 C21 121.2(4) . . ?
C18 C17 C16 123.5(4) . . ?
C18 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
C17 C18 C19 117.5(4) . . ?
C17 C18 C22 121.4(5) . . ?
C19 C18 C22 121.1(5) . . ?
C18 C19 C20 122.2(4) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C15 118.1(4) . . ?
C19 C20 C23 120.9(4) . . ?
C15 C20 C23 120.9(4) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 N31 C36 116.9(3) . . ?
C31 N31 Al2 117.1(2) . . ?
C36 N31 Al2 125.4(2) . . ?
C33 N33 C45 116.5(3) . . ?
C33 N33 Al2 116.3(3) . . ?
C45 N33 Al2 126.5(2) . . ?
N31 C31 C32 123.2(3) . . ?
N31 C31 C34 119.8(3) . . ?
C32 C31 C34 117.0(3) . . ?
C31 C32 C33 127.2(4) . . ?
C31 C32 H32 116.4 . . ?
C33 C32 H32 116.4 . . ?
N33 C33 C32 123.2(3) . . ?
N33 C33 C35 118.9(4) . . ?
C32 C33 C35 117.8(3) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 120.7(4) . . ?
C41 C36 N31 120.5(3) . . ?
C37 C36 N31 118.8(3) . . ?
C38 C37 C36 118.9(4) . . ?
C38 C37 C42 121.0(4) . . ?
C36 C37 C42 120.0(3) . . ?
C37 C38 C39 121.8(4) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C40 C39 C38 117.8(4) . . ?
C40 C39 C43 121.1(4) . . ?
C38 C39 C43 121.0(4) . . ?
C39 C40 C41 122.7(4) . . ?
C39 C40 H40 118.6 . . ?
C41 C40 H40 118.6 . . ?
C36 C41 C40 118.0(4) . . ?
C36 C41 C44 121.4(4) . . ?
C40 C41 C44 120.7(4) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 120.5(4) . . ?
C46 C45 N33 120.4(3) . . ?
C50 C45 N33 119.0(3) . . ?
C47 C46 C45 118.8(4) . . ?
C47 C46 C51 120.3(4) . . ?
C45 C46 C51 120.9(4) . . ?
C48 C47 C46 122.3(4) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C47 C48 C49 117.4(4) . . ?
C47 C48 C52 121.6(4) . . ?
C49 C48 C52 121.0(4) . . ?
C50 C49 C48 122.2(4) . . ?
C50 C49 H49 118.9 . . ?
C48 C49 H49 118.9 . . ?
C49 C50 C45 118.7(4) . . ?
C49 C50 C53 120.9(4) . . ?
C45 C50 C53 120.3(4) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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 162.3(4) . . . . ?
Al1 N1 C1 C2 -20.0(5) . . . . ?
C6 N1 C1 C4 -15.1(5) . . . . ?
Al1 N1 C1 C4 162.5(3) . . . . ?
N1 C1 C2 C3 -15.7(6) . . . . ?
C4 C1 C2 C3 161.7(4) . . . . ?
C15 N3 C3 C2 -166.8(3) . . . . ?
Al1 N3 C3 C2 16.2(5) . . . . ?
C15 N3 C3 C5 10.8(5) . . . . ?
Al1 N3 C3 C5 -166.2(3) . . . . ?
C1 C2 C3 N3 18.2(6) . . . . ?
C1 C2 C3 C5 -159.5(4) . . . . ?
C1 N1 C6 C11 111.0(4) . . . . ?
Al1 N1 C6 C11 -66.5(4) . . . . ?
C1 N1 C6 C7 -71.3(5) . . . . ?
Al1 N1 C6 C7 111.2(3) . . . . ?
C11 C6 C7 C8 -1.7(6) . . . . ?
N1 C6 C7 C8 -179.4(3) . . . . ?
C11 C6 C7 C12 179.1(4) . . . . ?
N1 C6 C7 C12 1.5(6) . . . . ?
C6 C7 C8 C9 1.8(6) . . . . ?
C12 C7 C8 C9 -179.0(4) . . . . ?
C7 C8 C9 C10 -0.9(7) . . . . ?
C7 C8 C9 C13 179.7(4) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C13 C9 C10 C11 179.4(4) . . . . ?
C7 C6 C11 C10 0.9(6) . . . . ?
N1 C6 C11 C10 178.5(3) . . . . ?
C7 C6 C11 C14 -179.1(4) . . . . ?
N1 C6 C11 C14 -1.5(6) . . . . ?
C9 C10 C11 C6 0.0(6) . . . . ?
C9 C10 C11 C14 179.9(4) . . . . ?
C3 N3 C15 C16 -98.2(4) . . . . ?
Al1 N3 C15 C16 78.7(4) . . . . ?
C3 N3 C15 C20 84.6(4) . . . . ?
Al1 N3 C15 C20 -98.4(4) . . . . ?
C20 C15 C16 C17 -1.8(6) . . . . ?
N3 C15 C16 C17 -178.8(3) . . . . ?
C20 C15 C16 C21 178.0(4) . . . . ?
N3 C15 C16 C21 1.0(6) . . . . ?
C15 C16 C17 C18 1.8(6) . . . . ?
C21 C16 C17 C18 -178.0(4) . . . . ?
C16 C17 C18 C19 -1.2(7) . . . . ?
C16 C17 C18 C22 177.6(4) . . . . ?
C17 C18 C19 C20 0.7(7) . . . . ?
C22 C18 C19 C20 -178.2(4) . . . . ?
C18 C19 C20 C15 -0.7(6) . . . . ?
C18 C19 C20 C23 175.6(4) . . . . ?
C16 C15 C20 C19 1.3(6) . . . . ?
N3 C15 C20 C19 178.4(3) . . . . ?
C16 C15 C20 C23 -175.0(4) . . . . ?
N3 C15 C20 C23 2.1(6) . . . . ?
C36 N31 C31 C32 171.4(3) . . . . ?
Al2 N31 C31 C32 -17.3(5) . . . . ?
C36 N31 C31 C34 -6.3(5) . . . . ?
Al2 N31 C31 C34 164.9(3) . . . . ?
N31 C31 C32 C33 -15.5(6) . . . . ?
C34 C31 C32 C33 162.3(4) . . . . ?
C45 N33 C33 C32 -168.4(3) . . . . ?
Al2 N33 C33 C32 20.6(4) . . . . ?
C45 N33 C33 C35 9.6(5) . . . . ?
Al2 N33 C33 C35 -161.5(3) . . . . ?
C31 C32 C33 N33 13.6(6) . . . . ?
C31 C32 C33 C35 -164.4(4) . . . . ?
C31 N31 C36 C41 93.4(4) . . . . ?
Al2 N31 C36 C41 -77.0(4) . . . . ?
C31 N31 C36 C37 -85.1(4) . . . . ?
Al2 N31 C36 C37 104.5(3) . . . . ?
C41 C36 C37 C38 -0.3(6) . . . . ?
N31 C36 C37 C38 178.2(3) . . . . ?
C41 C36 C37 C42 -179.3(4) . . . . ?
N31 C36 C37 C42 -0.8(5) . . . . ?
C36 C37 C38 C39 0.2(6) . . . . ?
C42 C37 C38 C39 179.2(4) . . . . ?
C37 C38 C39 C40 -0.3(7) . . . . ?
C37 C38 C39 C43 177.1(4) . . . . ?
C38 C39 C40 C41 0.5(7) . . . . ?
C43 C39 C40 C41 -176.9(5) . . . . ?
C37 C36 C41 C40 0.5(6) . . . . ?
N31 C36 C41 C40 -178.0(3) . . . . ?
C37 C36 C41 C44 179.3(4) . . . . ?
N31 C36 C41 C44 0.8(6) . . . . ?
C39 C40 C41 C36 -0.6(6) . . . . ?
C39 C40 C41 C44 -179.4(4) . . . . ?
C33 N33 C45 C46 -93.5(4) . . . . ?
Al2 N33 C45 C46 76.4(4) . . . . ?
C33 N33 C45 C50 83.0(4) . . . . ?
Al2 N33 C45 C50 -107.1(3) . . . . ?
C50 C45 C46 C47 -1.7(6) . . . . ?
N33 C45 C46 C47 174.8(3) . . . . ?
C50 C45 C46 C51 -179.6(4) . . . . ?
N33 C45 C46 C51 -3.2(5) . . . . ?
C45 C46 C47 C48 2.0(6) . . . . ?
C51 C46 C47 C48 180.0(4) . . . . ?
C46 C47 C48 C49 -1.2(6) . . . . ?
C46 C47 C48 C52 178.5(4) . . . . ?
C47 C48 C49 C50 0.1(7) . . . . ?
C52 C48 C49 C50 -179.6(4) . . . . ?
C48 C49 C50 C45 0.2(6) . . . . ?
C48 C49 C50 C53 -179.3(4) . . . . ?
C46 C45 C50 C49 0.6(6) . . . . ?
N33 C45 C50 C49 -175.9(3) . . . . ?
C46 C45 C50 C53 -179.9(4) . . . . ?
N33 C45 C50 C53 3.6(5) . . . . ?

_refine_diff_density_max         0.991
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.090


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_7c-d2
_database_code_depnum_ccdc_archive 'CCDC 1919750'
loop_
_audit_author_name
_audit_author_address
'Thomas Hooper'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

_oxford_structure_analysis_title mrc1961
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_refine_special_details          
; 
On refinement, the displacement ellipsoids of the six carbon atoms 
in one of the cyclohexyl rings were all elongated in the same direction.
The Fourier difference map suggests this group may be two site disordered. 
Attempts to model this disorder did not significantly improve 
the model, and given the increased modelling complexity required without 
gaining meaningful chemical information about the structure, were removed.

For the central Pd, Al and P sites, thermal displacement restraints 
were applied to maintain sensible displacement ellipsoids. And on the 
surrounding ligands, distance and angular restraints were 
applied to maintain a sensible geometry. No restraints were applied to
the deuterides in the metallic core of the compound.
;

_cell_length_a                   12.6182(5)
_cell_length_b                   13.8635(5)
_cell_length_c                   22.8654(10)
_cell_angle_alpha                95.322(3)
_cell_angle_beta                 95.111(3)
_cell_angle_gamma                112.036(4)
_cell_volume                     3658.3(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6.6484
'ILL Blue Book'
H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.7409
'ILL Blue Book'
D 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6.6740
'ILL Blue Book'
Al 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3.4490
'ILL Blue Book'
N 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9.3600
'ILL Blue Book'
P 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5.1300
'ILL Blue Book'
Pd 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5.9100
'ILL Blue Book'


_cell_formula_units_Z            2

# Given Formula = C78 H116 Al2 D2 N4 P2 Pd2 
# Dc =      1.31 Fooo =    328.79 Mu =      0.00 M =   1442.55
# Found Formula = C78 H116 Al2 D2 N4 P2 Pd2 
# Dc =      1.31 FOOO =    328.79 Mu =      0.00 M =   1442.54

_chemical_formula_sum            'C78 H116 D2 Al2 N4 P2 Pd2'
_chemical_formula_moiety         'C78 H116 D2 Al2 N4 P2 Pd2'
_chemical_compound_source        .
_chemical_formula_weight         1442.54


_cell_special_details            
;
Cell obtained by the Laue method is inaccurate and indicative only. 
Unit cell used for refinement taken from the corresponding X-ray data
;

_cell_measurement_radiation      X-ray
_cell_measurement_wavelength     0.71073
_cell_measurement_reflns_used    7553
_cell_measurement_theta_min      2.6320
_cell_measurement_theta_max      28.2660
_cell_measurement_temperature    173.00(10)

_exptl_crystal_description       'irregular shard'
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_min          0.300
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_max          0.800

_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             328.79
_exptl_absorpt_coefficient_mu    0.000

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   none
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_source                   'nuclear reactor'
_diffrn_source_details           'thermal neutrons, supermirror guides'
_diffrn_source_type              'OPAL reactor, ANSTO, Lucas Heights, Australia'
_diffrn_measurement_device_type  KOALA
_diffrn_measurement_device       'Laue image-plate diffractometer'
_diffrn_measurement_method       Laue
_diffrn_reflns_reduction_process 'LaueG (Piltz, 2011)'
_diffrn_measurement_details      
;
'35 images, exposure time 5000 seconds, 12 images, exposure time 8000 seconds'
;

_reflns_special_details          
;
LAUEG SPECIFIC INFORMATION:
  HKL generation: wav = 0.850 to 1.700, d-space > 1.020
  Image scale factors: refined
  Wavelength spectra model:  10 point spline + non-param, gamma = 300.0
  Efficiency model: Quadratic in Y
  Extinction correction: off
  Harmonics (wav/2) correction: off
  Absorption correction: off
  Friedel pairs are merged
  Merge statistics using final weights:
    R = 9.6 ( 7.8)%  wR2 =12.5 ( 9.4)%  GOOF = 1.3  (  9121 reflns > 4 sig)
    R =33.4 (30.9)%  wR2 =25.4 (22.8)%  GOOF = 1.1  (all 60355 reflns)
  Summary of refineable correction factors:
    File scale factor    min=-36.7%  max= 21.8%  ave= -2.4%  st.dev.= 20.0%
    Wavelength spectra   min= -3.3%  max=  2.0%  ave= -0.6%  st.dev.=  0.9%
    Refined efficiency   min= -5.3%  max= 14.8%  ave= -0.4%  st.dev.=  4.7%
    Sample absorption    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
    Sample extinction    min=  0.0%  max=  0.0%  ave=  0.0%  st.dev.=  0.0%
;

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'MAATEL/ANSTO control program'
_computing_cell_refinement       'CrysAlisPro (Agilent, 2011)'
_computing_data_reduction        
'argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2011)'
_computing_structure_solution    'Refinement of X-ray structure'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      173
_diffrn_reflns_number            60469
_reflns_number_total             6009
_diffrn_reflns_av_R_equivalents  0.3319
_diffrn_reflns_av_unetI/netI     0.4093
# Number of reflections with Friedels Law is 6009 
# Theoretical number of reflections is about 14695 


_diffrn_reflns_theta_min         2.101
_diffrn_reflns_theta_max         56.45
_diffrn_measured_fraction_theta_max 0.819

_diffrn_reflns_theta_full        56.34
_diffrn_measured_fraction_theta_full 0.819


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              -13
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   0.57
_oxford_diffrn_Wilson_scale      152.77

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.29
_refine_diff_density_max         1.74


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 

# Explicitly named reflections are ALWAYS excluded from R&wR 

# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_restraints     1146
_refine_ls_number_parameters     1275
_refine_ls_number_reflns         2736
_oxford_refine_ls_R_factor_ref   0.0903
_refine_ls_wR_factor_ref         0.1218
_refine_ls_goodness_of_fit_ref   1.2306
_refine_ls_shift/su_max          0.0008277
_refine_ls_shift/su_mean         0.0000424


# Computed with no filters except I/sigma = -10 
_oxford_reflns_number_all        6009
_refine_ls_R_factor_all          0.2298
_refine_ls_wR_factor_all         0.4986

# Computed with no filters except I/sigma = +2 a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3280
_refine_ls_R_factor_gt           0.1143
_refine_ls_wR_factor_gt          0.1663


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method = Chebychev polynomial, (Carruthers & Watkin, 1979) 
 W = 1.0/[A[0]*T[0]'(X)+A[1]*T[1]'(X) ... +A[NP-1]*T[NP-1]'(X)] 
 3.23 2.87 0.591 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pd1 Pd 0.5095(15) 0.4077(12) 0.4718(6) 0.0277 1.0000 Uani . U . . . .
Pd101 Pd -0.0690(13) -0.0742(11) 0.0358(7) 0.0249 1.0000 Uani . U . . . .
Al1 Al 0.589(2) 0.582(2) 0.4429(11) 0.0279 1.0000 Uani . U . . . .
Al101 Al -0.037(2) 0.111(2) 0.0411(11) 0.0237 1.0000 Uani . U . . . .
P1 P 0.5476(16) 0.2787(14) 0.4100(7) 0.0263 1.0000 Uani . U . . . .
P101 P -0.1866(17) -0.1546(15) 0.1035(8) 0.0350 1.0000 Uani . U . . . .
N1 N 0.5426(9) 0.6001(8) 0.3617(4) 0.0307 1.0000 Uani . U . . . .
N2 N 0.7531(9) 0.6474(7) 0.4388(4) 0.0301 1.0000 Uani . U . . . .
N101 N -0.1683(9) 0.1591(8) 0.0319(4) 0.0253 1.0000 Uani . U . . . .
N102 N 0.0330(9) 0.2026(8) 0.1139(4) 0.0296 1.0000 Uani . U . . . .
C1 C 0.5642(11) 0.6052(9) 0.2562(5) 0.0389 1.0000 Uani D U . . . .
C2 C 0.6106(13) 0.6109(11) 0.3193(6) 0.0340 1.0000 Uani D U . . . .
C3 C 0.7291(14) 0.6320(12) 0.3313(6) 0.0377 1.0000 Uani D U . . . .
C4 C 0.7982(14) 0.6552(11) 0.3868(6) 0.0361 1.0000 Uani D U . . . .
C5 C 0.9257(13) 0.6897(10) 0.3866(5) 0.0420 1.0000 Uani D U . . . .
C6 C 0.4329(8) 0.6053(7) 0.3462(3) 0.0352 1.0000 Uani D U . . . .
C7 C 0.4260(8) 0.7025(8) 0.3397(3) 0.0400 1.0000 Uani D U . . . .
C8 C 0.3185(9) 0.7055(8) 0.3196(3) 0.0446 1.0000 Uani D U . . . .
C9 C 0.2172(8) 0.6147(8) 0.3069(3) 0.0485 1.0000 Uani D U . . . .
C10 C 0.2269(8) 0.5192(8) 0.3147(3) 0.0436 1.0000 Uani D U . . . .
C11 C 0.3332(8) 0.5129(8) 0.3342(3) 0.0398 1.0000 Uani D U . . . .
C12 C 0.8324(7) 0.6990(7) 0.4924(4) 0.0355 1.0000 Uani D U . . . .
C13 C 0.8657(7) 0.6393(7) 0.5295(4) 0.0426 1.0000 Uani D U . . . .
C14 C 0.9492(7) 0.6929(8) 0.5794(4) 0.0466 1.0000 Uani D U . . . .
C15 C 0.9950(7) 0.8006(7) 0.5905(4) 0.0505 1.0000 Uani D U . . . .
C16 C 0.9600(7) 0.8583(7) 0.5531(4) 0.0506 1.0000 Uani D U . . . .
C17 C 0.8767(7) 0.8077(7) 0.5029(4) 0.0411 1.0000 Uani D U . . . .
C18 C 0.5311(12) 0.8025(10) 0.3588(5) 0.0386 1.0000 Uani D U . . . .
C19 C 0.3351(11) 0.4049(10) 0.3377(5) 0.0372 1.0000 Uani D U . . . .
C20 C 0.8218(12) 0.5216(11) 0.5192(5) 0.0420 1.0000 Uani D U . . . .
C21 C 0.8285(12) 0.8706(9) 0.4643(6) 0.0509 1.0000 Uani D U . . . .
C31 C 0.6444(8) 0.3013(8) 0.3500(4) 0.0276 1.0000 Uani D U . . . .
C32 C 0.7691(9) 0.3791(8) 0.3724(3) 0.0340 1.0000 Uani D U . . . .
C33 C 0.8493(8) 0.3851(9) 0.3263(4) 0.0369 1.0000 Uani D U . . . .
C34 C 0.8081(8) 0.4175(9) 0.2680(4) 0.0345 1.0000 Uani D U . . . .
C35 C 0.6796(9) 0.3464(8) 0.2465(3) 0.0325 1.0000 Uani D U . . . .
C36 C 0.6042(7) 0.3409(8) 0.2948(4) 0.0294 1.0000 Uani D U . . . .
C41 C 0.4172(8) 0.1813(7) 0.3643(4) 0.0285 1.0000 Uani D U . . . .
C42 C 0.3147(9) 0.1411(8) 0.3995(4) 0.0406 1.0000 Uani D U . . . .
C43 C 0.2016(8) 0.0705(8) 0.3590(5) 0.0492 1.0000 Uani D U . . . .
C44 C 0.2143(8) -0.0200(8) 0.3222(5) 0.0478 1.0000 Uani D U . . . .
C45 C 0.3142(9) 0.0192(8) 0.2870(4) 0.0439 1.0000 Uani D U . . . .
C46 C 0.4283(8) 0.0870(7) 0.3282(5) 0.0338 1.0000 Uani D U . . . .
C51 C 0.6001(9) 0.1956(8) 0.4539(4) 0.0289 1.0000 Uani D U . . . .
C52 C 0.6622(10) 0.1336(8) 0.4217(4) 0.0311 1.0000 Uani D U . . . .
C53 C 0.6925(10) 0.0596(7) 0.4600(4) 0.0353 1.0000 Uani D U . . . .
C54 C 0.7691(10) 0.1224(8) 0.5177(4) 0.0368 1.0000 Uani D U . . . .
C55 C 0.7114(10) 0.1856(8) 0.5511(4) 0.0344 1.0000 Uani D U . . . .
C56 C 0.6783(9) 0.2567(7) 0.5118(4) 0.0328 1.0000 Uani D U . . . .
C101 C 0.0307(11) 0.2885(10) 0.2126(6) 0.0420 1.0000 Uani D U . . . .
C102 C -0.0250(13) 0.2364(11) 0.1521(6) 0.0349 1.0000 Uani D U . . . .
C103 C -0.1417(12) 0.2254(11) 0.1355(6) 0.0330 1.0000 Uani D U . . . .
C104 C -0.2034(13) 0.1977(11) 0.0790(6) 0.0299 1.0000 Uani D U . . . .
C105 C -0.3169(12) 0.2116(9) 0.0705(5) 0.0335 1.0000 Uani D U . . . .
C106 C 0.1563(7) 0.2428(6) 0.1289(3) 0.0295 1.0000 Uani D U . . . .
C107 C 0.2189(7) 0.3472(7) 0.1225(3) 0.0355 1.0000 Uani D U . . . .
C108 C 0.3406(7) 0.3891(7) 0.1392(3) 0.0398 1.0000 Uani D U . . . .
C109 C 0.3936(7) 0.3265(7) 0.1612(3) 0.0428 1.0000 Uani D U . . . .
C110 C 0.3308(7) 0.2233(7) 0.1670(3) 0.0373 1.0000 Uani D U . . . .
C111 C 0.2090(7) 0.1790(7) 0.1507(3) 0.0360 1.0000 Uani D U . . . .
C112 C -0.2244(6) 0.1565(6) -0.0270(4) 0.0302 1.0000 Uani D U . . . .
C113 C -0.3038(7) 0.0601(7) -0.0566(4) 0.0413 1.0000 Uani D U . . . .
C114 C -0.3540(7) 0.0583(8) -0.1135(4) 0.0409 1.0000 Uani D U . . . .
C115 C -0.3237(7) 0.1518(7) -0.1394(4) 0.0408 1.0000 Uani D U . . . .
C116 C -0.2430(7) 0.2480(7) -0.1081(4) 0.0386 1.0000 Uani D U . . . .
C117 C -0.1926(7) 0.2512(7) -0.0510(3) 0.0296 1.0000 Uani D U . . . .
C118 C 0.1648(12) 0.4142(10) 0.0946(6) 0.0422 1.0000 Uani D U . . . .
C119 C 0.1384(10) 0.0661(9) 0.1584(5) 0.0396 1.0000 Uani D U . . . .
C120 C -0.3374(11) -0.0395(10) -0.0287(5) 0.0457 1.0000 Uani D U . . . .
C121 C -0.1081(11) 0.3503(10) -0.0180(5) 0.0308 1.0000 Uani D U . . . .
C131 C -0.1927(12) -0.0720(10) 0.1741(4) 0.0575 1.0000 Uani D U . . . .
C132 C -0.1994(14) -0.1175(9) 0.2337(5) 0.0656 1.0000 Uani D U . . . .
C133 C -0.1909(13) -0.0301(11) 0.2836(4) 0.0731 1.0000 Uani D U . . . .
C134 C -0.2805(15) 0.0134(12) 0.2743(5) 0.0769 1.0000 Uani D U . . . .
C135 C -0.2818(14) 0.0503(10) 0.2162(5) 0.0728 1.0000 Uani D U . . . .
C136 C -0.2894(11) -0.0296(10) 0.1626(4) 0.0585 1.0000 Uani D U . . . .
C141 C -0.1443(9) -0.2558(7) 0.1388(5) 0.0380 1.0000 Uani D U . . . .
C142 C -0.1741(10) -0.3604(8) 0.0998(4) 0.0407 1.0000 Uani D U . . . .
C143 C -0.1480(9) -0.4376(7) 0.1356(5) 0.0465 1.0000 Uani D U . . . .
C144 C -0.0223(9) -0.3965(7) 0.1652(5) 0.0495 1.0000 Uani D U . . . .
C145 C 0.0110(10) -0.2870(8) 0.2004(5) 0.0474 1.0000 Uani D U . . . .
C146 C -0.0170(9) -0.2117(7) 0.1638(5) 0.0429 1.0000 Uani D U . . . .
C151 C -0.3419(8) -0.2283(8) 0.0712(4) 0.0363 1.0000 Uani D U . . . .
C152 C -0.3566(8) -0.2885(8) 0.0089(5) 0.0354 1.0000 Uani D U . . . .
C153 C -0.4800(9) -0.3257(9) -0.0181(4) 0.0458 1.0000 Uani D U . . . .
C154 C -0.5663(8) -0.3936(9) 0.0194(5) 0.0504 1.0000 Uani D U . . . .
C155 C -0.5448(8) -0.3313(9) 0.0817(5) 0.0479 1.0000 Uani D U . . . .
C156 C -0.4223(9) -0.2984(8) 0.1106(4) 0.0401 1.0000 Uani D U . . . .
H11 H 0.6273(19) 0.603(2) 0.2280(8) 0.064(9) 1.0000 Uiso D . . . . .
H12 H 0.487(2) 0.5353(18) 0.2441(10) 0.113(16) 1.0000 Uiso D . . . . .
H13 H 0.544(3) 0.6734(18) 0.2507(9) 0.094(13) 1.0000 Uiso D . . . . .
H31 H 0.776(3) 0.635(3) 0.2938(11) 0.067(10) 1.0000 Uiso D . . . . .
H51 H 0.943(2) 0.670(2) 0.3426(9) 0.103(14) 1.0000 Uiso D . . . . .
H52 H 0.967(2) 0.7735(15) 0.3996(14) 0.107(15) 1.0000 Uiso D . . . . .
H53 H 0.959(2) 0.650(2) 0.4174(12) 0.110(15) 1.0000 Uiso D . . . . .
H81 H 0.314(3) 0.7802(18) 0.3144(6) 0.076(11) 1.0000 Uiso D . . . . .
H91 H 0.136(3) 0.619(5) 0.2921(4) 0.131(19) 1.0000 Uiso D . . . . .
H101 H 0.151(2) 0.4480(19) 0.3052(6) 0.072(10) 1.0000 Uiso D . . . . .
H141 H 0.977(2) 0.648(2) 0.6086(10) 0.068(10) 1.0000 Uiso D . . . . .
H151 H 1.0577(12) 0.836(3) 0.6292(8) 0.101(14) 1.0000 Uiso D . . . . .
H161 H 0.991(2) 0.9430(13) 0.5584(13) 0.070(10) 1.0000 Uiso D . . . . .
H181 H 0.510(2) 0.8690(14) 0.3521(13) 0.079(11) 1.0000 Uiso D . . . . .
H182 H 0.5982(19) 0.8026(19) 0.3329(13) 0.124(18) 1.0000 Uiso D . . . . .
H183 H 0.561(2) 0.8076(19) 0.4050(9) 0.112(16) 1.0000 Uiso D . . . . .
H191 H 0.2484(17) 0.3480(15) 0.3358(14) 0.100(14) 1.0000 Uiso D . . . . .
H192 H 0.384(2) 0.4061(16) 0.3785(9) 0.067(10) 1.0000 Uiso D . . . . .
H193 H 0.374(3) 0.3837(19) 0.3011(11) 0.13(2) 1.0000 Uiso D . . . . .
H201 H 0.7319(18) 0.4896(16) 0.5008(14) 0.099(14) 1.0000 Uiso D . . . . .
H202 H 0.832(3) 0.4925(16) 0.5605(9) 0.102(14) 1.0000 Uiso D . . . . .
H203 H 0.870(3) 0.4978(17) 0.4886(13) 0.120(18) 1.0000 Uiso D . . . . .
H211 H 0.861(2) 0.9516(14) 0.4842(10) 0.083(12) 1.0000 Uiso D . . . . .
H212 H 0.7358(15) 0.8385(18) 0.4606(12) 0.072(10) 1.0000 Uiso D . . . . .
H213 H 0.855(2) 0.866(2) 0.4206(8) 0.097(14) 1.0000 Uiso D . . . . .
H311 H 0.654(3) 0.2296(16) 0.3355(12) 0.043(7) 1.0000 Uiso D . . . . .
H321 H 0.803(2) 0.353(2) 0.4100(9) 0.040(7) 1.0000 Uiso D . . . . .
H322 H 0.769(3) 0.4552(15) 0.3869(12) 0.041(7) 1.0000 Uiso D . . . . .
H331 H 0.853(3) 0.3083(16) 0.3167(13) 0.055(9) 1.0000 Uiso D . . . . .
H332 H 0.9362(18) 0.439(2) 0.3439(14) 0.063(9) 1.0000 Uiso D . . . . .
H341 H 0.867(2) 0.415(3) 0.2365(12) 0.059(9) 1.0000 Uiso D . . . . .
H342 H 0.821(3) 0.4995(14) 0.2768(13) 0.051(8) 1.0000 Uiso D . . . . .
H351 H 0.674(3) 0.2670(15) 0.2332(14) 0.057(9) 1.0000 Uiso D . . . . .
H352 H 0.655(3) 0.380(3) 0.2097(12) 0.071(10) 1.0000 Uiso D . . . . .
H361 H 0.602(3) 0.4177(15) 0.3053(13) 0.053(8) 1.0000 Uiso D . . . . .
H362 H 0.5158(15) 0.292(2) 0.2779(12) 0.046(8) 1.0000 Uiso D . . . . .
H411 H 0.393(3) 0.226(2) 0.3332(11) 0.044(7) 1.0000 Uiso D . . . . .
H421 H 0.301(3) 0.204(2) 0.4253(15) 0.077(11) 1.0000 Uiso D . . . . .
H422 H 0.338(3) 0.099(3) 0.4325(13) 0.069(10) 1.0000 Uiso D . . . . .
H431 H 0.131(4) 0.039(4) 0.384(2) 0.128(18) 1.0000 Uiso D . . . . .
H432 H 0.179(3) 0.122(3) 0.3323(15) 0.076(11) 1.0000 Uiso D . . . . .
H441 H 0.228(4) -0.074(3) 0.3508(15) 0.081(11) 1.0000 Uiso D . . . . .
H442 H 0.139(3) -0.059(3) 0.2894(15) 0.089(13) 1.0000 Uiso D . . . . .
H451 H 0.292(3) 0.067(2) 0.2567(11) 0.051(8) 1.0000 Uiso D . . . . .
H452 H 0.328(4) -0.044(2) 0.2625(15) 0.079(11) 1.0000 Uiso D . . . . .
H461 H 0.499(2) 0.112(3) 0.3029(13) 0.066(10) 1.0000 Uiso D . . . . .
H462 H 0.443(3) 0.035(2) 0.3584(13) 0.065(9) 1.0000 Uiso D . . . . .
H511 H 0.5216(19) 0.1366(19) 0.4634(13) 0.050(8) 1.0000 Uiso D . . . . .
H521 H 0.744(2) 0.187(2) 0.4107(15) 0.062(9) 1.0000 Uiso D . . . . .
H522 H 0.616(2) 0.089(2) 0.3799(8) 0.048(8) 1.0000 Uiso D . . . . .
H531 H 0.615(2) 0.003(2) 0.4723(16) 0.072(10) 1.0000 Uiso D . . . . .
H532 H 0.739(3) 0.021(2) 0.4353(13) 0.062(9) 1.0000 Uiso D . . . . .
H541 H 0.788(3) 0.070(2) 0.5455(14) 0.076(11) 1.0000 Uiso D . . . . .
H542 H 0.850(2) 0.172(3) 0.5047(16) 0.076(11) 1.0000 Uiso D . . . . .
H551 H 0.635(2) 0.131(2) 0.5663(14) 0.064(9) 1.0000 Uiso D . . . . .
H552 H 0.774(3) 0.234(2) 0.5882(11) 0.066(10) 1.0000 Uiso D . . . . .
H561 H 0.635(3) 0.299(2) 0.5365(13) 0.056(9) 1.0000 Uiso D . . . . .
H562 H 0.7568(18) 0.3129(18) 0.5005(12) 0.043(7) 1.0000 Uiso D . . . . .
H1011 H 0.075(3) 0.244(2) 0.2322(11) 0.131(19) 1.0000 Uiso D . . . . .
H1012 H 0.092(2) 0.3667(17) 0.2103(11) 0.109(15) 1.0000 Uiso D . . . . .
H1013 H -0.0339(19) 0.293(2) 0.2392(9) 0.090(13) 1.0000 Uiso D . . . . .
H1031 H -0.183(3) 0.249(3) 0.1695(12) 0.068(10) 1.0000 Uiso D . . . . .
H1051 H -0.342(2) 0.227(3) 0.1132(9) 0.109(15) 1.0000 Uiso D . . . . .
H1052 H -0.3822(18) 0.1417(19) 0.0459(14) 0.114(16) 1.0000 Uiso D . . . . .
H1053 H -0.307(2) 0.277(2) 0.0465(15) 0.17(3) 1.0000 Uiso D . . . . .
H1081 H 0.391(3) 0.4700(13) 0.1348(8) 0.083(12) 1.0000 Uiso D . . . . .
H1091 H 0.4855(15) 0.356(4) 0.1738(8) 0.127(18) 1.0000 Uiso D . . . . .
H1101 H 0.367(3) 0.170(2) 0.1835(5) 0.070(10) 1.0000 Uiso D . . . . .
H1141 H -0.4157(11) -0.0144(18) -0.1380(13) 0.076(11) 1.0000 Uiso D . . . . .
H1151 H -0.3622(19) 0.151(3) -0.1833(7) 0.077(11) 1.0000 Uiso D . . . . .
H1161 H -0.2248(19) 0.3160(17) -0.1307(12) 0.060(9) 1.0000 Uiso D . . . . .
H1181 H 0.114(3) 0.373(2) 0.0528(12) 0.130(19) 1.0000 Uiso D . . . . .
H1182 H 0.109(3) 0.432(3) 0.1236(13) 0.18(3) 1.0000 Uiso D . . . . .
H1183 H 0.231(2) 0.4860(19) 0.0874(17) 0.135(19) 1.0000 Uiso D . . . . .
H1191 H 0.096(2) 0.0654(16) 0.1970(9) 0.088(12) 1.0000 Uiso D . . . . .
H1192 H 0.1943(18) 0.0239(14) 0.1636(12) 0.071(10) 1.0000 Uiso D . . . . .
H1193 H 0.0749(17) 0.0286(14) 0.1201(8) 0.051(8) 1.0000 Uiso D . . . . .
H1201 H -0.386(2) -0.0341(19) 0.0070(10) 0.111(16) 1.0000 Uiso D . . . . .
H1202 H -0.2605(18) -0.0507(18) -0.0114(13) 0.088(12) 1.0000 Uiso D . . . . .
H1203 H -0.390(2) -0.1048(14) -0.0612(9) 0.075(11) 1.0000 Uiso D . . . . .
H1211 H -0.135(2) 0.366(2) 0.0243(10) 0.114(16) 1.0000 Uiso D . . . . .
H1212 H -0.0253(17) 0.3444(19) -0.0106(15) 0.126(18) 1.0000 Uiso D . . . . .
H1213 H -0.101(3) 0.4132(14) -0.0432(11) 0.100(14) 1.0000 Uiso D . . . . .
H1311 H -0.114(2) -0.002(2) 0.1788(17) 0.076(11) 1.0000 Uiso D . . . . .
H1321 H -0.278(3) -0.184(3) 0.233(2) 0.104(14) 1.0000 Uiso D . . . . .
H1322 H -0.127(3) -0.139(4) 0.244(2) 0.120(17) 1.0000 Uiso D . . . . .
H1331 H -0.210(6) -0.078(4) 0.319(2) 0.14(2) 1.0000 Uiso D . . . . .
H1332 H -0.107(2) 0.030(2) 0.2996(16) 0.078(11) 1.0000 Uiso D . . . . .
H1341 H -0.275(4) 0.069(3) 0.3114(15) 0.102(14) 1.0000 Uiso D . . . . .
H1342 H -0.360(3) -0.054(3) 0.275(3) 0.129(19) 1.0000 Uiso D . . . . .
H1351 H -0.355(3) 0.073(4) 0.210(2) 0.114(16) 1.0000 Uiso D . . . . .
H1352 H -0.205(3) 0.121(3) 0.222(2) 0.116(16) 1.0000 Uiso D . . . . .
H1361 H -0.268(3) 0.019(2) 0.1279(11) 0.062(9) 1.0000 Uiso D . . . . .
H1362 H -0.374(2) -0.088(2) 0.1468(16) 0.078(11) 1.0000 Uiso D . . . . .
H1411 H -0.193(2) -0.274(2) 0.1759(9) 0.043(7) 1.0000 Uiso D . . . . .
H1421 H -0.125(3) -0.349(3) 0.0626(13) 0.084(12) 1.0000 Uiso D . . . . .
H1422 H -0.2640(17) -0.395(3) 0.0802(16) 0.079(11) 1.0000 Uiso D . . . . .
H1431 H -0.200(3) -0.454(3) 0.1716(13) 0.078(11) 1.0000 Uiso D . . . . .
H1432 H -0.168(3) -0.5107(18) 0.1077(14) 0.072(10) 1.0000 Uiso D . . . . .
H1441 H -0.005(3) -0.448(2) 0.1941(13) 0.068(10) 1.0000 Uiso D . . . . .
H1442 H 0.034(3) -0.393(3) 0.1318(12) 0.065(9) 1.0000 Uiso D . . . . .
H1451 H 0.1012(18) -0.254(3) 0.218(2) 0.100(14) 1.0000 Uiso D . . . . .
H1452 H -0.038(3) -0.294(3) 0.2374(11) 0.065(10) 1.0000 Uiso D . . . . .
H1461 H 0.036(3) -0.194(3) 0.1289(13) 0.081(12) 1.0000 Uiso D . . . . .
H1462 H 0.009(3) -0.1383(16) 0.1919(12) 0.055(9) 1.0000 Uiso D . . . . .
H1511 H -0.364(3) -0.1607(18) 0.0663(13) 0.056(9) 1.0000 Uiso D . . . . .
H1521 H -0.330(3) -0.3540(17) 0.0108(13) 0.046(8) 1.0000 Uiso D . . . . .
H1522 H -0.303(2) -0.241(2) -0.0213(10) 0.044(7) 1.0000 Uiso D . . . . .
H1531 H -0.502(4) -0.261(2) -0.0294(18) 0.090(12) 1.0000 Uiso D . . . . .
H1532 H -0.490(3) -0.368(3) -0.0616(10) 0.074(11) 1.0000 Uiso D . . . . .
H1541 H -0.548(4) -0.463(2) 0.0189(19) 0.093(13) 1.0000 Uiso D . . . . .
H1542 H -0.6556(18) -0.418(3) 0.0017(18) 0.092(13) 1.0000 Uiso D . . . . .
H1551 H -0.606(3) -0.378(3) 0.1084(17) 0.101(14) 1.0000 Uiso D . . . . .
H1552 H -0.562(4) -0.263(2) 0.0739(17) 0.080(11) 1.0000 Uiso D . . . . .
H1561 H -0.406(3) -0.369(2) 0.1136(16) 0.072(10) 1.0000 Uiso D . . . . .
H1562 H -0.409(3) -0.258(2) 0.1548(8) 0.051(8) 1.0000 Uiso D . . . . .
D1 D 0.4359(14) 0.3136(12) 0.5188(7) 0.0410 1.0000 Uani . . . . . .
D101 D -0.0462(15) -0.1889(13) 0.0110(7) 0.0446 1.0000 Uani . . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.1124(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 . Pd1 2_666 2.86(3) yes
Pd1 . Al1 2_666 2.43(3) yes
Pd1 . Al1 . 2.42(3) yes
Pd1 . P1 . 2.39(2) yes
Pd1 . D1 . 1.80(2) yes
Pd101 . Pd101 2_555 2.90(3) yes
Pd101 . Al101 2_555 2.43(3) yes
Pd101 . Al101 . 2.43(3) yes
Pd101 . P101 . 2.31(2) yes
Pd101 . D101 . 1.77(2) yes
Al1 . D1 2_666 1.77(3) yes
Al1 . N1 . 1.96(3) yes
Al1 . N2 . 1.94(3) yes
Al101 . D101 2_555 1.81(3) yes
Al101 . N101 . 2.01(3) yes
Al101 . N102 . 1.91(2) yes
P1 . C31 . 1.89(2) yes
P1 . C41 . 1.840(19) yes
P1 . C51 . 1.85(2) yes
P101 . C131 . 1.92(2) yes
P101 . C141 . 1.90(2) yes
P101 . C151 . 1.88(2) yes
N1 . C2 . 1.333(18) yes
N1 . C6 . 1.428(14) yes
N2 . C4 . 1.359(17) yes
N2 . C12 . 1.449(13) yes
N101 . C104 . 1.341(17) yes
N101 . C112 . 1.455(13) yes
N102 . C102 . 1.347(17) yes
N102 . C106 . 1.438(13) yes
C1 . C2 . 1.493(19) yes
C1 . H11 . 1.076(15) no
C1 . H12 . 1.078(16) no
C1 . H13 . 1.080(15) no
C2 . C3 . 1.41(2) yes
C3 . C4 . 1.41(2) yes
C3 . H31 . 1.079(15) no
C4 . C5 . 1.50(2) yes
C5 . H51 . 1.081(15) no
C5 . H52 . 1.079(15) no
C5 . H53 . 1.076(16) no
C6 . C7 . 1.403(7) yes
C6 . C11 . 1.402(7) yes
C7 . C8 . 1.409(6) yes
C7 . C18 . 1.508(18) yes
C8 . C9 . 1.400(7) yes
C8 . H81 . 1.076(15) no
C9 . C10 . 1.401(7) yes
C9 . H91 . 1.074(16) no
C10 . C11 . 1.412(6) yes
C10 . H101 . 1.073(15) no
C11 . C19 . 1.516(17) yes
C12 . C13 . 1.383(7) yes
C12 . C17 . 1.384(7) yes
C13 . C14 . 1.415(7) yes
C13 . C20 . 1.501(17) yes
C14 . C15 . 1.373(7) yes
C14 . H141 . 1.075(15) no
C15 . C16 . 1.376(7) yes
C15 . H151 . 1.073(15) no
C16 . C17 . 1.413(7) yes
C16 . H161 . 1.080(15) no
C17 . C21 . 1.535(18) yes
C18 . H181 . 1.074(15) no
C18 . H182 . 1.076(16) no
C18 . H183 . 1.078(16) no
C19 . H191 . 1.076(15) no
C19 . H192 . 1.069(15) no
C19 . H193 . 1.082(16) no
C20 . H201 . 1.079(15) no
C20 . H202 . 1.074(15) no
C20 . H203 . 1.078(16) no
C21 . H211 . 1.077(15) no
C21 . H212 . 1.077(15) no
C21 . H213 . 1.082(15) no
C31 . C32 . 1.545(7) yes
C31 . C36 . 1.542(7) yes
C31 . H311 . 1.074(15) no
C32 . C33 . 1.513(7) yes
C32 . H321 . 1.075(14) no
C32 . H322 . 1.077(15) no
C33 . C34 . 1.553(7) yes
C33 . H331 . 1.086(15) no
C33 . H332 . 1.085(15) no
C34 . C35 . 1.553(7) yes
C34 . H341 . 1.085(15) no
C34 . H342 . 1.084(15) no
C35 . C36 . 1.510(7) yes
C35 . H351 . 1.087(15) no
C35 . H352 . 1.075(15) no
C36 . H361 . 1.079(15) no
C36 . H362 . 1.077(15) no
C41 . C42 . 1.537(7) yes
C41 . C46 . 1.539(7) yes
C41 . H411 . 1.079(15) no
C42 . C43 . 1.549(7) yes
C42 . H421 . 1.084(15) no
C42 . H422 . 1.081(15) no
C43 . C44 . 1.513(7) yes
C43 . H431 . 1.078(16) no
C43 . H432 . 1.079(15) no
C44 . C45 . 1.510(7) yes
C44 . H441 . 1.081(15) no
C44 . H442 . 1.084(15) no
C45 . C46 . 1.556(7) yes
C45 . H451 . 1.091(15) no
C45 . H452 . 1.076(15) no
C46 . H461 . 1.077(15) no
C46 . H462 . 1.089(15) no
C51 . C52 . 1.546(7) yes
C51 . C56 . 1.542(7) yes
C51 . H511 . 1.078(15) no
C52 . C53 . 1.538(7) yes
C52 . H521 . 1.084(15) no
C52 . H522 . 1.073(15) no
C53 . C54 . 1.537(7) yes
C53 . H531 . 1.082(15) no
C53 . H532 . 1.086(15) no
C54 . C55 . 1.528(7) yes
C54 . H541 . 1.080(15) no
C54 . H542 . 1.079(15) no
C55 . C56 . 1.536(7) yes
C55 . H551 . 1.091(15) no
C55 . H552 . 1.080(15) no
C56 . H561 . 1.088(15) no
C56 . H562 . 1.076(15) no
C101 . C102 . 1.480(19) yes
C101 . H1011 . 1.078(16) no
C101 . H1012 . 1.078(16) no
C101 . H1013 . 1.076(15) no
C102 . C103 . 1.43(2) yes
C103 . C104 . 1.39(2) yes
C103 . H1031 . 1.069(15) no
C104 . C105 . 1.51(2) yes
C105 . H1051 . 1.078(16) no
C105 . H1052 . 1.073(16) no
C105 . H1053 . 1.072(16) no
C106 . C107 . 1.394(7) yes
C106 . C111 . 1.392(7) yes
C107 . C108 . 1.424(6) yes
C107 . C118 . 1.497(18) yes
C108 . C109 . 1.382(7) yes
C108 . H1081 . 1.082(15) no
C109 . C110 . 1.376(7) yes
C109 . H1091 . 1.076(16) no
C110 . C111 . 1.424(6) yes
C110 . H1101 . 1.074(15) no
C111 . C119 . 1.518(15) yes
C112 . C113 . 1.397(7) yes
C112 . C117 . 1.401(7) yes
C113 . C114 . 1.390(6) yes
C113 . C120 . 1.505(17) yes
C114 . C115 . 1.410(7) yes
C114 . H1141 . 1.078(15) no
C115 . C116 . 1.414(7) yes
C115 . H1151 . 1.074(15) no
C116 . C117 . 1.390(6) yes
C116 . H1161 . 1.075(15) no
C117 . C121 . 1.470(16) yes
C118 . H1181 . 1.080(16) no
C118 . H1182 . 1.081(16) no
C118 . H1183 . 1.071(16) no
C119 . H1191 . 1.072(15) no
C119 . H1192 . 1.077(15) no
C119 . H1193 . 1.075(15) no
C120 . H1201 . 1.079(16) no
C120 . H1202 . 1.085(15) no
C120 . H1203 . 1.071(15) no
C121 . H1211 . 1.083(16) no
C121 . H1212 . 1.078(16) no
C121 . H1213 . 1.070(15) no
C131 . C132 . 1.550(7) yes
C131 . C136 . 1.554(7) yes
C131 . H1311 . 1.085(8) no
C132 . C133 . 1.551(7) yes
C132 . H1321 . 1.065(16) no
C132 . H1322 . 1.071(16) no
C133 . C134 . 1.476(8) yes
C133 . H1331 . 1.080(16) no
C133 . H1332 . 1.078(15) no
C134 . C135 . 1.468(7) yes
C134 . H1341 . 1.073(15) no
C134 . H1342 . 1.087(16) no
C135 . C136 . 1.544(7) yes
C135 . H1351 . 1.084(16) no
C135 . H1352 . 1.076(16) no
C136 . H1361 . 1.077(15) no
C136 . H1362 . 1.075(15) no
C141 . C142 . 1.527(7) yes
C141 . C146 . 1.521(7) yes
C141 . H1411 . 1.087(15) no
C142 . C143 . 1.518(7) yes
C142 . H1421 . 1.083(15) no
C142 . H1422 . 1.086(15) no
C143 . C144 . 1.536(7) yes
C143 . H1431 . 1.084(15) no
C143 . H1432 . 1.076(15) no
C144 . C145 . 1.537(7) yes
C144 . H1441 . 1.082(15) no
C144 . H1442 . 1.079(15) no
C145 . C146 . 1.517(7) yes
C145 . H1451 . 1.075(15) no
C145 . H1452 . 1.079(15) no
C146 . H1461 . 1.073(15) no
C146 . H1462 . 1.071(15) no
C151 . C152 . 1.540(7) yes
C151 . C156 . 1.541(7) yes
C151 . H1511 . 1.086(15) no
C152 . C153 . 1.496(7) yes
C152 . H1521 . 1.079(15) no
C152 . H1522 . 1.093(15) no
C153 . C154 . 1.535(7) yes
C153 . H1531 . 1.082(15) no
C153 . H1532 . 1.079(15) no
C154 . C155 . 1.541(7) yes
C154 . H1541 . 1.077(15) no
C154 . H1542 . 1.075(15) no
C155 . C156 . 1.506(7) yes
C155 . H1551 . 1.082(15) no
C155 . H1552 . 1.077(15) no
C156 . H1561 . 1.082(15) no
C156 . H1562 . 1.075(15) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Pd1 2_666 Pd1 . Al1 2_666 53.9(8) yes
Pd1 2_666 Pd1 . Al1 . 53.9(8) yes
Al1 2_666 Pd1 . Al1 . 107.8(9) yes
Pd1 2_666 Pd1 . P1 . 167.3(10) yes
Al1 2_666 Pd1 . P1 . 138.8(10) yes
Al1 . Pd1 . P1 . 113.4(9) yes
Pd1 2_666 Pd1 . D1 . 100.3(10) yes
Al1 2_666 Pd1 . D1 . 46.5(9) yes
Al1 . Pd1 . D1 . 154.2(11) yes
P1 . Pd1 . D1 . 92.3(9) yes
Pd101 2_555 Pd101 . Al101 2_555 53.5(8) yes
Pd101 2_555 Pd101 . Al101 . 53.3(8) yes
Al101 2_555 Pd101 . Al101 . 106.8(9) yes
Pd101 2_555 Pd101 . P101 . 165.1(11) yes
Al101 2_555 Pd101 . P101 . 141.4(10) yes
Al101 . Pd101 . P101 . 111.7(10) yes
Pd101 2_555 Pd101 . D101 . 101.5(10) yes
Al101 2_555 Pd101 . D101 . 48.1(9) yes
Al101 . Pd101 . D101 . 154.7(12) yes
P101 . Pd101 . D101 . 93.4(9) yes
D1 2_666 Al1 . Pd1 2_666 47.8(9) yes
D1 2_666 Al1 . Pd1 . 120.0(14) yes
Pd1 2_666 Al1 . Pd1 . 72.2(9) yes
D1 2_666 Al1 . N1 . 98.4(13) yes
Pd1 2_666 Al1 . N1 . 126.4(14) yes
Pd1 . Al1 . N1 . 118.1(12) yes
D1 2_666 Al1 . N2 . 101.2(14) yes
Pd1 2_666 Al1 . N2 . 127.3(13) yes
Pd1 . Al1 . N2 . 119.6(13) yes
N1 . Al1 . N2 . 94.7(12) yes
D101 2_555 Al101 . Pd101 . 119.7(14) yes
D101 2_555 Al101 . Pd101 2_555 46.7(9) yes
Pd101 . Al101 . Pd101 2_555 73.2(9) yes
D101 2_555 Al101 . N101 . 96.5(13) yes
Pd101 . Al101 . N101 . 121.7(13) yes
Pd101 2_555 Al101 . N101 . 127.5(12) yes
D101 2_555 Al101 . N102 . 100.6(14) yes
Pd101 . Al101 . N102 . 119.6(12) yes
Pd101 2_555 Al101 . N102 . 124.7(14) yes
N101 . Al101 . N102 . 93.1(12) yes
Pd1 . P1 . C31 . 127.6(10) yes
Pd1 . P1 . C41 . 113.1(10) yes
C31 . P1 . C41 . 96.8(8) yes
Pd1 . P1 . C51 . 112.1(9) yes
C31 . P1 . C51 . 101.2(10) yes
C41 . P1 . C51 . 102.4(10) yes
Pd101 . P101 . C131 . 119.4(11) yes
Pd101 . P101 . C141 . 114.1(10) yes
C131 . P101 . C141 . 98.8(10) yes
Pd101 . P101 . C151 . 113.9(10) yes
C131 . P101 . C151 . 104.4(10) yes
C141 . P101 . C151 . 104.3(10) yes
Al1 . N1 . C2 . 123.0(12) yes
Al1 . N1 . C6 . 120.2(11) yes
C2 . N1 . C6 . 116.8(9) yes
Al1 . N2 . C4 . 123.1(11) yes
Al1 . N2 . C12 . 119.8(10) yes
C4 . N2 . C12 . 117.0(10) yes
Al101 . N101 . C104 . 121.4(11) yes
Al101 . N101 . C112 . 120.0(9) yes
C104 . N101 . C112 . 118.6(10) yes
Al101 . N102 . C102 . 124.6(12) yes
Al101 . N102 . C106 . 119.0(11) yes
C102 . N102 . C106 . 116.3(9) yes
C2 . C1 . H11 . 109.8(7) no
C2 . C1 . H12 . 109.3(7) no
H11 . C1 . H12 . 109.4(7) no
C2 . C1 . H13 . 109.6(7) no
H11 . C1 . H13 . 109.4(7) no
H12 . C1 . H13 . 109.3(7) no
C1 . C2 . N1 . 120.7(12) yes
C1 . C2 . C3 . 116.5(12) yes
N1 . C2 . C3 . 122.8(12) yes
C2 . C3 . C4 . 128.5(13) yes
C2 . C3 . H31 . 117(2) no
C4 . C3 . H31 . 114(2) no
C3 . C4 . N2 . 122.5(14) yes
C3 . C4 . C5 . 117.1(12) yes
N2 . C4 . C5 . 120.4(12) yes
C4 . C5 . H51 . 109.6(7) no
C4 . C5 . H52 . 109.7(7) no
H51 . C5 . H52 . 109.6(7) no
C4 . C5 . H53 . 109.2(7) no
H51 . C5 . H53 . 109.4(7) no
H52 . C5 . H53 . 109.3(7) no
N1 . C6 . C7 . 119.9(8) yes
N1 . C6 . C11 . 120.0(8) yes
C7 . C6 . C11 . 120.0(7) yes
C6 . C7 . C8 . 119.2(6) yes
C6 . C7 . C18 . 119.7(8) yes
C8 . C7 . C18 . 120.9(8) yes
C7 . C8 . C9 . 122.3(6) yes
C7 . C8 . H81 . 119(2) no
C9 . C8 . H81 . 119(2) no
C8 . C9 . C10 . 117.0(7) yes
C8 . C9 . H91 . 121(3) no
C10 . C9 . H91 . 122(3) no
C9 . C10 . C11 . 122.4(6) yes
C9 . C10 . H101 . 119(2) no
C11 . C10 . H101 . 119(2) no
C10 . C11 . C6 . 119.1(6) yes
C10 . C11 . C19 . 118.0(8) yes
C6 . C11 . C19 . 122.8(8) yes
N2 . C12 . C13 . 119.4(8) yes
N2 . C12 . C17 . 118.1(8) yes
C13 . C12 . C17 . 122.4(7) yes
C12 . C13 . C14 . 117.8(6) yes
C12 . C13 . C20 . 124.2(8) yes
C14 . C13 . C20 . 118.1(8) yes
C13 . C14 . C15 . 121.0(6) yes
C13 . C14 . H141 . 119(2) no
C15 . C14 . H141 . 120(2) no
C14 . C15 . C16 . 120.1(7) yes
C14 . C15 . H151 . 117(3) no
C16 . C15 . H151 . 123(3) no
C15 . C16 . C17 . 120.6(6) yes
C15 . C16 . H161 . 125(2) no
C17 . C16 . H161 . 114(2) no
C16 . C17 . C12 . 118.1(6) yes
C16 . C17 . C21 . 120.9(8) yes
C12 . C17 . C21 . 120.7(8) yes
C7 . C18 . H181 . 109.7(7) no
C7 . C18 . H182 . 109.5(7) no
H181 . C18 . H182 . 109.4(7) no
C7 . C18 . H183 . 109.8(7) no
H181 . C18 . H183 . 109.2(7) no
H182 . C18 . H183 . 109.3(7) no
C11 . C19 . H191 . 109.7(7) no
C11 . C19 . H192 . 109.4(7) no
H191 . C19 . H192 . 109.4(7) no
C11 . C19 . H193 . 109.6(7) no
H191 . C19 . H193 . 109.4(7) no
H192 . C19 . H193 . 109.3(7) no
C13 . C20 . H201 . 109.7(7) no
C13 . C20 . H202 . 109.6(7) no
H201 . C20 . H202 . 109.5(7) no
C13 . C20 . H203 . 109.4(7) no
H201 . C20 . H203 . 109.2(7) no
H202 . C20 . H203 . 109.4(7) no
C17 . C21 . H211 . 109.7(7) no
C17 . C21 . H212 . 109.5(7) no
H211 . C21 . H212 . 109.2(7) no
C17 . C21 . H213 . 109.4(7) no
H211 . C21 . H213 . 109.6(7) no
H212 . C21 . H213 . 109.4(7) no
P1 . C31 . C32 . 112.9(8) yes
P1 . C31 . C36 . 116.0(8) yes
C32 . C31 . C36 . 106.4(7) yes
P1 . C31 . H311 . 109.4(17) no
C32 . C31 . H311 . 103.5(17) no
C36 . C31 . H311 . 107.9(17) no
C31 . C32 . C33 . 112.3(6) yes
C31 . C32 . H321 . 109.3(17) no
C33 . C32 . H321 . 106.6(18) no
C31 . C32 . H322 . 109.3(18) no
C33 . C32 . H322 . 111.4(17) no
H321 . C32 . H322 . 108(2) no
C32 . C33 . C34 . 112.2(6) yes
C32 . C33 . H331 . 108.3(19) no
C34 . C33 . H331 . 109.2(18) no
C32 . C33 . H332 . 110(2) no
C34 . C33 . H332 . 110.2(19) no
H331 . C33 . H332 . 107(3) no
C33 . C34 . C35 . 109.9(7) yes
C33 . C34 . H341 . 107.7(19) no
C35 . C34 . H341 . 114.6(19) no
C33 . C34 . H342 . 107.9(18) no
C35 . C34 . H342 . 111.6(19) no
H341 . C34 . H342 . 105(3) no
C34 . C35 . C36 . 112.3(6) yes
C34 . C35 . H351 . 108.5(20) no
C36 . C35 . H351 . 107.1(19) no
C34 . C35 . H352 . 105(2) no
C36 . C35 . H352 . 112(2) no
H351 . C35 . H352 . 112(3) no
C31 . C36 . C35 . 112.6(6) yes
C31 . C36 . H361 . 111.9(18) no
C35 . C36 . H361 . 108.0(19) no
C31 . C36 . H362 . 110.4(17) no
C35 . C36 . H362 . 109.9(17) no
H361 . C36 . H362 . 104(2) no
P1 . C41 . C42 . 112.6(8) yes
P1 . C41 . C46 . 117.9(8) yes
C42 . C41 . C46 . 109.0(8) yes
P1 . C41 . H411 . 103.9(17) no
C42 . C41 . H411 . 105.1(18) no
C46 . C41 . H411 . 107.4(17) no
C41 . C42 . C43 . 112.1(6) yes
C41 . C42 . H421 . 113(2) no
C43 . C42 . H421 . 109(2) no
C41 . C42 . H422 . 107(2) no
C43 . C42 . H422 . 111(2) no
H421 . C42 . H422 . 104(3) no
C42 . C43 . C44 . 112.2(6) yes
C42 . C43 . H431 . 112(3) no
C44 . C43 . H431 . 108(3) no
C42 . C43 . H432 . 106(2) no
C44 . C43 . H432 . 113(2) no
H431 . C43 . H432 . 106(4) no
C43 . C44 . C45 . 110.8(8) yes
C43 . C44 . H441 . 110(2) no
C45 . C44 . H441 . 110(2) no
C43 . C44 . H442 . 110(2) no
C45 . C44 . H442 . 105(2) no
H441 . C44 . H442 . 112(3) no
C44 . C45 . C46 . 111.1(6) yes
C44 . C45 . H451 . 106.1(20) no
C46 . C45 . H451 . 109.8(18) no
C44 . C45 . H452 . 112(2) no
C46 . C45 . H452 . 108(2) no
H451 . C45 . H452 . 110(3) no
C41 . C46 . C45 . 111.3(6) yes
C41 . C46 . H461 . 111.2(20) no
C45 . C46 . H461 . 110.5(20) no
C41 . C46 . H462 . 109(2) no
C45 . C46 . H462 . 106(2) no
H461 . C46 . H462 . 109(3) no
P1 . C51 . C52 . 117.0(8) yes
P1 . C51 . C56 . 113.0(8) yes
C52 . C51 . C56 . 107.7(7) yes
P1 . C51 . H511 . 103.2(18) no
C52 . C51 . H511 . 104.9(18) no
C56 . C51 . H511 . 110.5(17) no
C51 . C52 . C53 . 112.9(6) yes
C51 . C52 . H521 . 110(2) no
C53 . C52 . H521 . 105.8(20) no
C51 . C52 . H522 . 114.1(19) no
C53 . C52 . H522 . 108.8(18) no
H521 . C52 . H522 . 104(3) no
C52 . C53 . C54 . 110.2(6) yes
C52 . C53 . H531 . 110(2) no
C54 . C53 . H531 . 107(2) no
C52 . C53 . H532 . 108.7(19) no
C54 . C53 . H532 . 109.4(19) no
H531 . C53 . H532 . 112(3) no
C53 . C54 . C55 . 110.9(8) yes
C53 . C54 . H541 . 110(2) no
C55 . C54 . H541 . 110(2) no
C53 . C54 . H542 . 106(2) no
C55 . C54 . H542 . 113(2) no
H541 . C54 . H542 . 107(3) no
C54 . C55 . C56 . 111.5(6) yes
C54 . C55 . H551 . 108(2) no
C56 . C55 . H551 . 110(2) no
C54 . C55 . H552 . 107(2) no
C56 . C55 . H552 . 109(2) no
H551 . C55 . H552 . 111(3) no
C51 . C56 . C55 . 112.9(6) yes
C51 . C56 . H561 . 109.5(18) no
C55 . C56 . H561 . 109.5(19) no
C51 . C56 . H562 . 108.4(17) no
C55 . C56 . H562 . 107.6(17) no
H561 . C56 . H562 . 109(2) no
C102 . C101 . H1011 . 109.5(7) no
C102 . C101 . H1012 . 109.4(7) no
H1011 . C101 . H1012 . 109.2(7) no
C102 . C101 . H1013 . 109.6(7) no
H1011 . C101 . H1013 . 109.7(7) no
H1012 . C101 . H1013 . 109.4(7) no
C101 . C102 . N102 . 120.9(12) yes
C101 . C102 . C103 . 117.5(12) yes
N102 . C102 . C103 . 121.6(11) yes
C102 . C103 . C104 . 127.4(12) yes
C102 . C103 . H1031 . 117(2) no
C104 . C103 . H1031 . 115(2) no
C103 . C104 . N101 . 123.6(13) yes
C103 . C104 . C105 . 117.8(12) yes
N101 . C104 . C105 . 118.5(11) yes
C104 . C105 . H1051 . 109.4(7) no
C104 . C105 . H1052 . 109.7(7) no
H1051 . C105 . H1052 . 109.6(7) no
C104 . C105 . H1053 . 109.5(7) no
H1051 . C105 . H1053 . 109.3(7) no
H1052 . C105 . H1053 . 109.3(7) no
N102 . C106 . C107 . 117.8(8) yes
N102 . C106 . C111 . 120.0(8) yes
C107 . C106 . C111 . 122.2(7) yes
C106 . C107 . C108 . 118.3(6) yes
C106 . C107 . C118 . 122.7(8) yes
C108 . C107 . C118 . 118.8(8) yes
C107 . C108 . C109 . 119.9(6) yes
C107 . C108 . H1081 . 120(2) no
C109 . C108 . H1081 . 120(2) no
C108 . C109 . C110 . 121.2(7) yes
C108 . C109 . H1091 . 121(3) no
C110 . C109 . H1091 . 118(3) no
C109 . C110 . C111 . 120.3(6) yes
C109 . C110 . H1101 . 125(2) no
C111 . C110 . H1101 . 115(2) no
C110 . C111 . C106 . 118.1(6) yes
C110 . C111 . C119 . 120.8(8) yes
C106 . C111 . C119 . 121.1(7) yes
N101 . C112 . C113 . 118.4(8) yes
N101 . C112 . C117 . 117.4(7) yes
C113 . C112 . C117 . 124.2(7) yes
C112 . C113 . C114 . 117.7(6) yes
C112 . C113 . C120 . 122.6(7) yes
C114 . C113 . C120 . 119.7(8) yes
C113 . C114 . C115 . 119.8(6) yes
C113 . C114 . H1141 . 120(2) no
C115 . C114 . H1141 . 120(2) no
C114 . C115 . C116 . 121.0(7) yes
C114 . C115 . H1151 . 120(2) no
C116 . C115 . H1151 . 119(2) no
C115 . C116 . C117 . 119.9(6) yes
C115 . C116 . H1161 . 116.6(19) no
C117 . C116 . H1161 . 123.5(19) no
C112 . C117 . C116 . 117.4(6) yes
C112 . C117 . C121 . 121.9(7) yes
C116 . C117 . C121 . 120.7(8) yes
C107 . C118 . H1181 . 109.4(7) no
C107 . C118 . H1182 . 109.7(7) no
H1181 . C118 . H1182 . 109.4(7) no
C107 . C118 . H1183 . 109.5(7) no
H1181 . C118 . H1183 . 109.5(7) no
H1182 . C118 . H1183 . 109.4(7) no
C111 . C119 . H1191 . 109.2(7) no
C111 . C119 . H1192 . 109.7(7) no
H1191 . C119 . H1192 . 109.4(7) no
C111 . C119 . H1193 . 109.9(7) no
H1191 . C119 . H1193 . 109.4(7) no
H1192 . C119 . H1193 . 109.2(7) no
C113 . C120 . H1201 . 109.3(7) no
C113 . C120 . H1202 . 109.8(7) no
H1201 . C120 . H1202 . 109.3(7) no
C113 . C120 . H1203 . 109.5(7) no
H1201 . C120 . H1203 . 109.2(7) no
H1202 . C120 . H1203 . 109.8(7) no
C117 . C121 . H1211 . 110.0(7) no
C117 . C121 . H1212 . 109.3(7) no
H1211 . C121 . H1212 . 109.2(7) no
C117 . C121 . H1213 . 109.5(7) no
H1211 . C121 . H1213 . 109.6(7) no
H1212 . C121 . H1213 . 109.2(7) no
P101 . C131 . C132 . 119.8(9) yes
P101 . C131 . C136 . 109.5(9) yes
C132 . C131 . C136 . 110.5(9) yes
P101 . C131 . H1311 . 104(2) no
C132 . C131 . H1311 . 108(2) no
C136 . C131 . H1311 . 104(2) no
C131 . C132 . C133 . 108.2(6) yes
C131 . C132 . H1321 . 111(3) no
C133 . C132 . H1321 . 110(3) no
C131 . C132 . H1322 . 111(3) no
C133 . C132 . H1322 . 107(3) no
H1321 . C132 . H1322 . 110(4) no
C132 . C133 . C134 . 114.1(7) yes
C132 . C133 . H1331 . 97(4) no
C134 . C133 . H1331 . 109(4) no
C132 . C133 . H1332 . 118(2) no
C134 . C133 . H1332 . 112(2) no
H1331 . C133 . H1332 . 104(4) no
C133 . C134 . C135 . 111.1(11) yes
C133 . C134 . H1341 . 111(3) no
C135 . C134 . H1341 . 115(3) no
C133 . C134 . H1342 . 103(3) no
C135 . C134 . H1342 . 109(3) no
H1341 . C134 . H1342 . 106(4) no
C134 . C135 . C136 . 115.7(7) yes
C134 . C135 . H1351 . 108(3) no
C136 . C135 . H1351 . 109(3) no
C134 . C135 . H1352 . 103(3) no
C136 . C135 . H1352 . 114(3) no
H1351 . C135 . H1352 . 107(4) no
C135 . C136 . C131 . 109.3(6) yes
C135 . C136 . H1361 . 102(2) no
C131 . C136 . H1361 . 108(2) no
C135 . C136 . H1362 . 116(2) no
C131 . C136 . H1362 . 115(2) no
H1361 . C136 . H1362 . 105(3) no
P101 . C141 . C142 . 115.9(9) yes
P101 . C141 . C146 . 111.8(9) yes
C142 . C141 . C146 . 109.2(8) yes
P101 . C141 . H1411 . 106.2(17) no
C142 . C141 . H1411 . 105.8(17) no
C146 . C141 . H1411 . 107.5(17) no
C141 . C142 . C143 . 110.2(6) yes
C141 . C142 . H1421 . 110(2) no
C143 . C142 . H1421 . 109(2) no
C141 . C142 . H1422 . 113(2) no
C143 . C142 . H1422 . 109(2) no
H1421 . C142 . H1422 . 105(3) no
C142 . C143 . C144 . 113.3(6) yes
C142 . C143 . H1431 . 111(2) no
C144 . C143 . H1431 . 105(2) no
C142 . C143 . H1432 . 110(2) no
C144 . C143 . H1432 . 109(2) no
H1431 . C143 . H1432 . 108(3) no
C143 . C144 . C145 . 109.9(8) yes
C143 . C144 . H1441 . 114(2) no
C145 . C144 . H1441 . 109(2) no
C143 . C144 . H1442 . 110(2) no
C145 . C144 . H1442 . 110(2) no
H1441 . C144 . H1442 . 104(3) no
C144 . C145 . C146 . 112.7(6) yes
C144 . C145 . H1451 . 110(3) no
C146 . C145 . H1451 . 110(3) no
C144 . C145 . H1452 . 109(2) no
C146 . C145 . H1452 . 107(2) no
H1451 . C145 . H1452 . 108(3) no
C141 . C146 . C145 . 111.0(6) yes
C141 . C146 . H1461 . 111(2) no
C145 . C146 . H1461 . 110(2) no
C141 . C146 . H1462 . 113(2) no
C145 . C146 . H1462 . 106.9(19) no
H1461 . C146 . H1462 . 104(3) no
P101 . C151 . C152 . 113.0(8) yes
P101 . C151 . C156 . 117.1(9) yes
C152 . C151 . C156 . 110.8(8) yes
P101 . C151 . H1511 . 97.6(19) no
C152 . C151 . H1511 . 108.0(18) no
C156 . C151 . H1511 . 109.1(19) no
C151 . C152 . C153 . 109.1(6) yes
C151 . C152 . H1521 . 111.2(18) no
C153 . C152 . H1521 . 110.4(18) no
C151 . C152 . H1522 . 113.7(16) no
C153 . C152 . H1522 . 107.8(17) no
H1521 . C152 . H1522 . 104(2) no
C152 . C153 . C154 . 114.1(6) yes
C152 . C153 . H1531 . 111(2) no
C154 . C153 . H1531 . 111(3) no
C152 . C153 . H1532 . 109(2) no
C154 . C153 . H1532 . 110(2) no
H1531 . C153 . H1532 . 100(3) no
C153 . C154 . C155 . 108.1(8) yes
C153 . C154 . H1541 . 104(3) no
C155 . C154 . H1541 . 114(2) no
C153 . C154 . H1542 . 115(3) no
C155 . C154 . H1542 . 109(2) no
H1541 . C154 . H1542 . 107(4) no
C154 . C155 . C156 . 112.4(6) yes
C154 . C155 . H1551 . 109(3) no
C156 . C155 . H1551 . 112(3) no
C154 . C155 . H1552 . 104(2) no
C156 . C155 . H1552 . 110(2) no
H1551 . C155 . H1552 . 110(3) no
C151 . C156 . C155 . 108.1(6) yes
C151 . C156 . H1561 . 110(2) no
C155 . C156 . H1561 . 108(2) no
C151 . C156 . H1562 . 111.2(18) no
C155 . C156 . H1562 . 111.7(20) no
H1561 . C156 . H1562 . 108(3) no
Al1 2_666 D1 . Pd1 . 85.7(12) yes
Al101 2_555 D101 . Pd101 . 85.2(12) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C43 . H431 . C16 2_666 127(4) 1.078 2.563 3.323(16) yes
C52 . H522 . C46 . 127(2) 1.073 2.540 3.300(16) yes
C135 . H1352 . C103 . 121(3) 1.076 2.572 3.258(16) yes



# start Validation Reply Form
_vrf_RINTA01_7c-d2               
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: This Rint value is the result of using the Laue method
to collect the neutron data, which are inherently noisy when you 
consider all the reflections. However, the 4sigma Rint value obtained 
from the data reduction within LaueG is a more meaningful measure of 
the data quality, and in this case is 9.6 percent, with an esd of 7.8.
;
_vrf_PLAT020_7c-d2               
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.332 Report
RESPONSE: This Rint value is the result of using the Laue method
to collect the neutron data, which are inherently noisy when you 
consider all the reflections. However, the 4sigma Rint value obtained 
from the data reduction within LaueG is a more meaningful measure of 
the data quality, and in this case is 9.6 percent, with an esd of 7.8.
;
_vrf_PLAT084_7c-d2               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.50 Report
RESPONSE: Since the Laue method was used to collect the neutron data, 
the data are inherently noisy. So this wR2 value, calculated using a 
-10sigma cutoff in this case, will be high. The wR2 value calculated 
using the 3sigma cutoff actually used in the refinement is 0.1218.
;
_vrf_PLAT088_7c-d2               
;
PROBLEM: Poor Data / Parameter Ratio ....................       2.15 Note  
RESPONSE: The data were collected using the Laue method, which is
inherently noisy, and anisotropic displacement parameters have been 
included for the non-hydrogen atoms in the refinement. Both of these 
aspects contribute to the poor data / parameter ratio. However, the 
refinement of the parameters chosen is stable, and converges well in 
the context of the reflections and additional restraint observations. 
The result is a chemically and physically valid model.
;
_vrf_PLAT902_7c-d2               
;
PROBLEM: No (Interpretable) Reflections Found in FCF ....     Please Check 
RESPONSE: The reflections are interpretable, as far as we can 
see this is a checkCIF issue.
;
_vrf_PLAT913_7c-d2               
;
PROBLEM: Missing # of Very Strong Reflections in FCF ....       2112 Note  
RESPONSE: The reflections are interpretable, as far as we can 
see this is a checkCIF issue.
;
_vrf_PLAT082_7c-d2               
;
PROBLEM: High R1 Value ..................................       0.11 Report
RESPONSE: The R1 value threshold used to trigger this VRF alert is 
biased towards reporting on monochromatic X-ray experiments, rather 
than Laue neutron experiments. The R1 value reported here, relative 
to the experiment, and the data collected, approaches an optimal value.
;
_vrf_PLAT222_7c-d2               
;
PROBLEM: Non-Solv.  Resd 2  H   Uiso(max)/Uiso(min) Range        4.2 Ratio 
RESPONSE: For Uiso(min), the hydrogens on the cyclohexyl carbon bonded
to the phosphorus are small, as expected. Where as Uiso(max) is 
associated with one of the methyl group hydrogens which appears 
disordered if anisotropic refinement is attempted. This large value 
reflects the fact that large thermal motion is associated with these
methyls.
;
_vrf_PLAT342_7c-d2               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01555 Ang.  
RESPONSE: These high e.s.d's can be attributed to the low 
data / parameter ratio. The refinement of the parameters chosen is 
stable, and converges well in the context of the reflections and 
additional restraint observations. The result is a chemically and 
physically valid model.
;
_vrf_PLAT410_7c-d2               
;
PROBLEM: Short Intra H...H Contact  H1422    ..H1521    .       1.96 Ang.  
RESPONSE: When using X-ray diffraction data to measure distances 
to hydrogen, there is an assumption that the atoms in a model lie 
at the centre of the observed electron scattering density. But this 
is not entirely true, particularly for light atoms such as hydrogen, 
and results in a shortening of the distances to hydrogen in a model 
derived from X-ray data. These data were measured using Laue neutron 
diffraction, which measures nuclear distances, so the same shortening 
effect is not observed. Therefore shorter H...H contact values are 
entirely expected for a model derived from neutron diffraction data, 
rather than X-rays. This VRF alert was triggered because the expected 
H...H contact values are biased towards reporting X-ray derived models.
;
_vrf_PLAT411_7c-d2               
;
PROBLEM: Short Inter H...H Contact  H1091    ..H352     .       2.11 Ang.  
RESPONSE: When using X-ray diffraction data to measure distances 
to hydrogen, there is an assumption that the atoms in a model lie 
at the centre of the observed electron scattering density. But this 
is not entirely true, particularly for light atoms such as hydrogen, 
and results in a shortening of the distances to hydrogen in a model 
derived from X-ray data. These data were measured using Laue neutron 
diffraction, which measures nuclear distances, so the same shortening 
effect is not observed. Therefore shorter H...H contact values are 
entirely expected for a model derived from neutron diffraction data, 
rather than X-rays. This VRF alert was triggered because the expected 
H...H contact values are biased towards reporting X-ray derived models.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_5
_database_code_depnum_ccdc_archive 'CCDC 1916497'
loop_
_audit_author_name
_audit_author_address
'Thomas Hooper'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C58 H86 Al2 N4 Pd2'
_chemical_formula_sum            'C58 H86 Al2 N4 Pd2'
_chemical_formula_weight         1106.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   24.5447(4)
_cell_length_b                   15.2883(3)
_cell_length_c                   14.8424(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.2938(14)
_cell_angle_gamma                90
_cell_volume                     5545.81(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4418
_cell_measurement_theta_min      4.4140
_cell_measurement_theta_max      73.0520

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    5.828
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0280
-1 0 0 0.0280
-5 7 7 0.0653
4 -7 -6 0.0689
6 7 -6 0.0771
-6 -7 6 0.0462
-6 7 -6 0.0582
9 5 6 0.0561
-5 -6 -7 0.0689
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 0.0004 0.0004 -0.0254 0.0521 -0.0246
-0.9994 -0.0004 -0.0004 0.0254 -0.0521 0.0246
-4.9891 7.0012 6.9944 -0.7878 -0.4308 0.5300
3.9912 -7.0011 -5.9960 0.7634 0.4072 -0.4186
5.9845 6.9992 -5.9865 -0.4195 -0.2282 -0.8700
-5.9845 -6.9992 5.9865 0.4195 0.2282 0.8700
-6.0087 6.9940 -5.9916 -0.1147 -0.8538 -0.5751
9.0021 5.0069 6.0003 -0.9318 0.3762 0.1565
-5.0056 -6.0056 -6.9981 0.9609 -0.1434 -0.3130
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_T_max  0.747
_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 0.906
_oxdiff_exptl_absorpt_empirical_full_max 1.105
_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 Ultra (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            9229
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.410
_diffrn_reflns_theta_max         73.780
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             5369
_reflns_number_gt                4731
_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          
'Metal bound hydrides (H1 and H2) were located in the difference map and refined freely. Their presence was confirmed by NMR spectroscopy'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+4.5107P] 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         5369
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.23077(2) 0.67622(2) 0.55940(2) 0.02208(6) Uani 1 1 d . . . . .
Al1 Al 0.32457(2) 0.73379(4) 0.55831(4) 0.01903(13) Uani 1 1 d . . . . .
H1 H 0.1686(15) 0.700(3) 0.527(2) 0.051(10) Uiso 1 1 d . . . . .
H2 H 0.2891(14) 0.643(2) 0.601(2) 0.047(9) Uiso 1 1 d . . . . .
N1 N 0.38897(7) 0.66594(13) 0.53949(13) 0.0209(4) Uani 1 1 d . . . . .
N3 N 0.35635(7) 0.79255(13) 0.66450(12) 0.0218(4) Uani 1 1 d . . . . .
C1 C 0.42504(9) 0.64405(16) 0.60808(16) 0.0238(5) Uani 1 1 d . . . . .
C2 C 0.42503(9) 0.68139(17) 0.69429(16) 0.0270(5) Uani 1 1 d . . . . .
H2A H 0.446488 0.652526 0.741880 0.032 Uiso 1 1 calc R U . . .
C3 C 0.39710(9) 0.75615(17) 0.71820(15) 0.0254(5) Uani 1 1 d . . . . .
C4 C 0.47014(10) 0.57962(18) 0.59455(18) 0.0325(5) Uani 1 1 d . . . . .
H4A H 0.454222 0.525479 0.568406 0.049 Uiso 1 1 calc R U . . .
H4B H 0.490499 0.566777 0.652983 0.049 Uiso 1 1 calc R U . . .
H4C H 0.495004 0.604758 0.553471 0.049 Uiso 1 1 calc R U . . .
C5 C 0.41625(11) 0.7972(2) 0.80830(17) 0.0369(6) Uani 1 1 d . . . . .
H5A H 0.418201 0.860874 0.801338 0.055 Uiso 1 1 calc R U . . .
H5B H 0.452547 0.774527 0.829305 0.055 Uiso 1 1 calc R U . . .
H5C H 0.390393 0.782933 0.852625 0.055 Uiso 1 1 calc R U . . .
C6 C 0.39639(9) 0.63129(16) 0.45062(16) 0.0247(5) Uani 1 1 d . . . . .
C7 C 0.42492(10) 0.68218(17) 0.39126(17) 0.0285(5) Uani 1 1 d . . . . .
C8 C 0.43195(11) 0.6470(2) 0.30635(19) 0.0374(6) Uani 1 1 d . . . . .
H8 H 0.451283 0.679744 0.265221 0.045 Uiso 1 1 calc R U . . .
C9 C 0.41153(13) 0.5657(2) 0.28063(19) 0.0416(7) Uani 1 1 d . . . . .
H9 H 0.416914 0.543194 0.222442 0.050 Uiso 1 1 calc R U . . .
C10 C 0.38345(12) 0.51735(19) 0.33910(19) 0.0368(6) Uani 1 1 d . . . . .
H10 H 0.369254 0.461732 0.320541 0.044 Uiso 1 1 calc R U . . .
C11 C 0.37532(10) 0.54856(16) 0.42578(17) 0.0272(5) Uani 1 1 d . . . . .
C12 C 0.44805(10) 0.77089(18) 0.41766(18) 0.0330(5) Uani 1 1 d . . . . .
H12 H 0.432437 0.788691 0.474794 0.040 Uiso 1 1 calc R U . . .
C13 C 0.43174(14) 0.8405(2) 0.3465(2) 0.0493(8) Uani 1 1 d . . . . .
H13A H 0.448224 0.826669 0.290506 0.074 Uiso 1 1 calc R U . . .
H13B H 0.444713 0.897872 0.368793 0.074 Uiso 1 1 calc R U . . .
H13C H 0.391812 0.841724 0.334402 0.074 Uiso 1 1 calc R U . . .
C14 C 0.51070(12) 0.7681(2) 0.4374(2) 0.0472(7) Uani 1 1 d . . . . .
H14A H 0.520663 0.724468 0.484363 0.071 Uiso 1 1 calc R U . . .
H14B H 0.523996 0.825770 0.458274 0.071 Uiso 1 1 calc R U . . .
H14C H 0.527324 0.752421 0.382054 0.071 Uiso 1 1 calc R U . . .
C15 C 0.34431(10) 0.49255(17) 0.48820(17) 0.0301(5) Uani 1 1 d . . . . .
H15 H 0.344916 0.523125 0.547846 0.036 Uiso 1 1 calc R U . . .
C16 C 0.37045(13) 0.40182(19) 0.5046(2) 0.0436(7) Uani 1 1 d . . . . .
H16A H 0.370246 0.370537 0.446947 0.065 Uiso 1 1 calc R U . . .
H16B H 0.349508 0.368464 0.546032 0.065 Uiso 1 1 calc R U . . .
H16C H 0.408237 0.408638 0.531305 0.065 Uiso 1 1 calc R U . . .
C17 C 0.28465(11) 0.4832(2) 0.4498(2) 0.0414(6) Uani 1 1 d . . . . .
H17A H 0.268482 0.541347 0.439481 0.062 Uiso 1 1 calc R U . . .
H17B H 0.264244 0.451001 0.492841 0.062 Uiso 1 1 calc R U . . .
H17C H 0.282959 0.451184 0.392373 0.062 Uiso 1 1 calc R U . . .
C18 C 0.33397(9) 0.87468(16) 0.69323(15) 0.0247(5) Uani 1 1 d . . . . .
C19 C 0.29404(10) 0.87454(16) 0.75555(15) 0.0264(5) Uani 1 1 d . . . . .
C20 C 0.27720(11) 0.95592(18) 0.78668(17) 0.0334(5) Uani 1 1 d . . . . .
H20 H 0.250453 0.957691 0.829003 0.040 Uiso 1 1 calc R U . . .
C21 C 0.29831(12) 1.03323(18) 0.75765(19) 0.0363(6) Uani 1 1 d . . . . .
H21 H 0.287034 1.087443 0.781100 0.044 Uiso 1 1 calc R U . . .
C22 C 0.33626(11) 1.03139(18) 0.69377(18) 0.0342(5) Uani 1 1 d . . . . .
H22 H 0.350346 1.084935 0.673183 0.041 Uiso 1 1 calc R U . . .
C23 C 0.35400(10) 0.95327(17) 0.65944(16) 0.0281(5) Uani 1 1 d . . . . .
C24 C 0.26874(12) 0.79166(18) 0.78940(18) 0.0345(6) Uani 1 1 d . . . . .
H24 H 0.286402 0.740429 0.761959 0.041 Uiso 1 1 calc R U . . .
C25 C 0.20766(13) 0.7890(2) 0.7596(2) 0.0442(7) Uani 1 1 d . . . . .
H25A H 0.189430 0.837870 0.787314 0.066 Uiso 1 1 calc R U . . .
H25B H 0.192285 0.733654 0.778792 0.066 Uiso 1 1 calc R U . . .
H25C H 0.201987 0.793928 0.693578 0.066 Uiso 1 1 calc R U . . .
C26 C 0.27741(15) 0.7829(2) 0.8926(2) 0.0511(8) Uani 1 1 d . . . . .
H26A H 0.316580 0.786692 0.912143 0.077 Uiso 1 1 calc R U . . .
H26B H 0.263235 0.726350 0.910838 0.077 Uiso 1 1 calc R U . . .
H26C H 0.257972 0.830174 0.920694 0.077 Uiso 1 1 calc R U . . .
C27 C 0.39586(11) 0.95394(18) 0.58947(19) 0.0335(6) Uani 1 1 d . . . . .
H27 H 0.396799 0.893799 0.563166 0.040 Uiso 1 1 calc R U . . .
C28 C 0.45311(12) 0.9743(3) 0.6332(3) 0.0581(9) Uani 1 1 d . . . . .
H28A H 0.453826 1.033733 0.658053 0.087 Uiso 1 1 calc R U . . .
H28B H 0.479472 0.969857 0.587714 0.087 Uiso 1 1 calc R U . . .
H28C H 0.462824 0.932403 0.682053 0.087 Uiso 1 1 calc R U . . .
C29 C 0.37978(14) 1.0169(2) 0.5121(2) 0.0495(8) Uani 1 1 d . . . . .
H29A H 0.343163 1.002033 0.484372 0.074 Uiso 1 1 calc R U . . .
H29B H 0.406160 1.012418 0.466587 0.074 Uiso 1 1 calc R U . . .
H29C H 0.379663 1.076876 0.535440 0.074 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 Al1 2.4663(6) . ?
Pd1 Al1 2.5203(6) 7_566 ?
Pd1 Pd1 3.0655(3) 7_566 ?
Pd1 H1 1.60(4) . ?
Pd1 H2 1.59(4) . ?
Al1 N3 1.917(2) . ?
Al1 N1 1.9325(19) . ?
Al1 H2 1.78(4) . ?
N1 C1 1.329(3) . ?
N1 C6 1.448(3) . ?
N3 C3 1.341(3) . ?
N3 C18 1.450(3) . ?
C1 C2 1.401(3) . ?
C1 C4 1.509(3) . ?
C2 C3 1.395(4) . ?
C2 H2A 0.9500 . ?
C3 C5 1.513(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 1.403(4) . ?
C6 C7 1.409(3) . ?
C7 C8 1.396(4) . ?
C7 C12 1.508(4) . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(4) . ?
C10 H10 0.9500 . ?
C11 C15 1.517(3) . ?
C12 C13 1.527(4) . ?
C12 C14 1.539(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 C17 1.529(4) . ?
C15 C16 1.538(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 C23 1.408(4) . ?
C18 C19 1.408(3) . ?
C19 C20 1.403(4) . ?
C19 C24 1.517(4) . ?
C20 C21 1.376(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(4) . ?
C22 H22 0.9500 . ?
C23 C27 1.527(3) . ?
C24 C25 1.524(4) . ?
C24 C26 1.532(4) . ?
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 C29 1.523(4) . ?
C27 C28 1.525(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 . ?

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
Al1 Pd1 Al1 104.142(18) . 7_566 ?
Al1 Pd1 Pd1 52.867(15) . 7_566 ?
Al1 Pd1 Pd1 51.275(15) 7_566 7_566 ?
Al1 Pd1 H1 141.6(14) . . ?
Al1 Pd1 H1 39.7(13) 7_566 . ?
Pd1 Pd1 H1 89.9(13) 7_566 . ?
Al1 Pd1 H2 46.0(13) . . ?
Al1 Pd1 H2 148.2(13) 7_566 . ?
Pd1 Pd1 H2 98.1(13) 7_566 . ?
H1 Pd1 H2 172.0(18) . . ?
N3 Al1 N1 95.40(8) . . ?
N3 Al1 Pd1 118.11(6) . . ?
N1 Al1 Pd1 125.87(6) . . ?
N3 Al1 Pd1 117.81(7) . 7_566 ?
N1 Al1 Pd1 126.05(6) . 7_566 ?
Pd1 Al1 Pd1 75.860(18) . 7_566 ?
N3 Al1 H2 104.4(11) . . ?
N1 Al1 H2 93.9(11) . . ?
Pd1 Al1 H2 39.9(12) . . ?
Pd1 Al1 H2 114.8(12) 7_566 . ?
C1 N1 C6 118.35(19) . . ?
C1 N1 Al1 121.36(16) . . ?
C6 N1 Al1 120.07(15) . . ?
C3 N3 C18 117.81(19) . . ?
C3 N3 Al1 121.26(16) . . ?
C18 N3 Al1 120.75(15) . . ?
N1 C1 C2 122.7(2) . . ?
N1 C1 C4 120.5(2) . . ?
C2 C1 C4 116.7(2) . . ?
C3 C2 C1 127.4(2) . . ?
C3 C2 H2A 116.3 . . ?
C1 C2 H2A 116.3 . . ?
N3 C3 C2 123.1(2) . . ?
N3 C3 C5 120.5(2) . . ?
C2 C3 C5 116.4(2) . . ?
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 121.7(2) . . ?
C11 C6 N1 119.7(2) . . ?
C7 C6 N1 118.6(2) . . ?
C8 C7 C6 117.5(2) . . ?
C8 C7 C12 120.4(2) . . ?
C6 C7 C12 122.1(2) . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C10 117.9(2) . . ?
C6 C11 C15 122.8(2) . . ?
C10 C11 C15 119.3(2) . . ?
C7 C12 C13 112.3(2) . . ?
C7 C12 C14 111.7(2) . . ?
C13 C12 C14 110.1(2) . . ?
C7 C12 H12 107.5 . . ?
C13 C12 H12 107.5 . . ?
C14 C12 H12 107.5 . . ?
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 C17 110.0(2) . . ?
C11 C15 C16 112.4(2) . . ?
C17 C15 C16 110.2(2) . . ?
C11 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
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 . . ?
C23 C18 C19 121.5(2) . . ?
C23 C18 N3 118.7(2) . . ?
C19 C18 N3 119.8(2) . . ?
C20 C19 C18 117.3(2) . . ?
C20 C19 C24 119.3(2) . . ?
C18 C19 C24 123.4(2) . . ?
C21 C20 C19 121.9(2) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 119.5(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C18 118.2(2) . . ?
C22 C23 C27 119.9(2) . . ?
C18 C23 C27 121.8(2) . . ?
C19 C24 C25 110.4(2) . . ?
C19 C24 C26 112.4(3) . . ?
C25 C24 C26 109.3(2) . . ?
C19 C24 H24 108.3 . . ?
C25 C24 H24 108.3 . . ?
C26 C24 H24 108.3 . . ?
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 . . ?
C29 C27 C28 110.9(3) . . ?
C29 C27 C23 111.9(2) . . ?
C28 C27 C23 111.3(2) . . ?
C29 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
C23 C27 H27 107.5 . . ?
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 . . ?

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 172.8(2) . . . . ?
Al1 N1 C1 C2 -12.5(3) . . . . ?
C6 N1 C1 C4 -4.3(3) . . . . ?
Al1 N1 C1 C4 170.39(17) . . . . ?
N1 C1 C2 C3 -14.1(4) . . . . ?
C4 C1 C2 C3 163.2(2) . . . . ?
C18 N3 C3 C2 -174.4(2) . . . . ?
Al1 N3 C3 C2 10.6(3) . . . . ?
C18 N3 C3 C5 3.7(3) . . . . ?
Al1 N3 C3 C5 -171.33(18) . . . . ?
C1 C2 C3 N3 15.2(4) . . . . ?
C1 C2 C3 C5 -162.9(2) . . . . ?
C1 N1 C6 C11 85.7(3) . . . . ?
Al1 N1 C6 C11 -89.0(2) . . . . ?
C1 N1 C6 C7 -94.2(3) . . . . ?
Al1 N1 C6 C7 91.1(2) . . . . ?
C11 C6 C7 C8 -0.5(4) . . . . ?
N1 C6 C7 C8 179.4(2) . . . . ?
C11 C6 C7 C12 -179.6(2) . . . . ?
N1 C6 C7 C12 0.3(3) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C12 C7 C8 C9 179.6(3) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C7 C6 C11 C10 -0.1(4) . . . . ?
N1 C6 C11 C10 -179.9(2) . . . . ?
C7 C6 C11 C15 -179.8(2) . . . . ?
N1 C6 C11 C15 0.3(3) . . . . ?
C9 C10 C11 C6 0.6(4) . . . . ?
C9 C10 C11 C15 -179.6(3) . . . . ?
C8 C7 C12 C13 51.1(3) . . . . ?
C6 C7 C12 C13 -129.9(3) . . . . ?
C8 C7 C12 C14 -73.2(3) . . . . ?
C6 C7 C12 C14 105.8(3) . . . . ?
C6 C11 C15 C17 113.5(3) . . . . ?
C10 C11 C15 C17 -66.3(3) . . . . ?
C6 C11 C15 C16 -123.3(3) . . . . ?
C10 C11 C15 C16 56.9(3) . . . . ?
C3 N3 C18 C23 95.6(3) . . . . ?
Al1 N3 C18 C23 -89.3(2) . . . . ?
C3 N3 C18 C19 -82.8(3) . . . . ?
Al1 N3 C18 C19 92.3(2) . . . . ?
C23 C18 C19 C20 -3.5(4) . . . . ?
N3 C18 C19 C20 174.8(2) . . . . ?
C23 C18 C19 C24 176.1(2) . . . . ?
N3 C18 C19 C24 -5.5(4) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C24 C19 C20 C21 -179.3(3) . . . . ?
C19 C20 C21 C22 1.9(4) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C21 C22 C23 C18 -2.1(4) . . . . ?
C21 C22 C23 C27 -179.8(3) . . . . ?
C19 C18 C23 C22 4.4(4) . . . . ?
N3 C18 C23 C22 -173.9(2) . . . . ?
C19 C18 C23 C27 -177.9(2) . . . . ?
N3 C18 C23 C27 3.7(3) . . . . ?
C20 C19 C24 C25 63.6(3) . . . . ?
C18 C19 C24 C25 -116.0(3) . . . . ?
C20 C19 C24 C26 -58.6(3) . . . . ?
C18 C19 C24 C26 121.7(3) . . . . ?
C22 C23 C27 C29 -49.5(3) . . . . ?
C18 C23 C27 C29 132.9(3) . . . . ?
C22 C23 C27 C28 75.3(3) . . . . ?
C18 C23 C27 C28 -102.4(3) . . . . ?

_refine_diff_density_max         0.390
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.065


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_7
_database_code_depnum_ccdc_archive 'CCDC 1908298'
loop_
_audit_author_name
_audit_author_address
'Andrew White'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H118 Al2 N4 P2 Pd2 , 2(C6 H6)'
_chemical_formula_sum            'C90 H130 Al2 N4 P2 Pd2'
_chemical_formula_weight         1596.67

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                   12.5660(4)
_cell_length_b                   13.8938(6)
_cell_length_c                   14.1192(7)
_cell_angle_alpha                114.468(5)
_cell_angle_beta                 101.107(3)
_cell_angle_gamma                101.892(3)
_cell_volume                     2085.84(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6478
_cell_measurement_theta_min      2.8030
_cell_measurement_theta_max      28.3770

_exptl_crystal_description       blocks
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             846
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.712
_exptl_crystal_size_mid          0.475
_exptl_crystal_size_min          0.409
_exptl_absorpt_coefficient_mu    0.537
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.853
_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            11999
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0114
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.472
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.789
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.789
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             8225
_reflns_number_gt                7510
_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, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_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)+(0.0230P)²+1.0591P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8225
_refine_ls_number_parameters     463
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0235
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.005
_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 0.50391(2) 0.60197(2) 0.58934(2) 0.01316(5) Uani 1 1 d . . . . .
Al1 Al 0.62164(4) 0.58410(4) 0.46718(4) 0.01397(11) Uani 1 1 d . . . . .
H1 H 0.6150(16) 0.6951(16) 0.5817(16) 0.025(5) Uiso 1 1 d . . . . .
P1 P 0.47540(4) 0.73830(4) 0.73994(4) 0.01515(10) Uani 1 1 d . . . . .
N1 N 0.78746(12) 0.62036(12) 0.50541(12) 0.0165(3) Uani 1 1 d . . . . .
C1 C 0.84190(14) 0.62272(14) 0.43346(15) 0.0193(4) Uani 1 1 d . . . . .
C2 C 0.79375(15) 0.63060(15) 0.34066(15) 0.0215(4) Uani 1 1 d . . . . .
H2A H 0.835547 0.620899 0.289867 0.026 Uiso 1 1 calc R U . . .
C3 C 0.69060(15) 0.65122(15) 0.31375(15) 0.0197(4) Uani 1 1 d . . . . .
N3 N 0.61326(12) 0.64515(12) 0.36564(12) 0.0167(3) Uani 1 1 d . . . . .
C4 C 0.96209(16) 0.61483(18) 0.45022(17) 0.0296(5) Uani 1 1 d . . . . .
H4A H 1.011093 0.671830 0.524020 0.044 Uiso 1 1 calc R U . . .
H4B H 0.992894 0.626891 0.395889 0.044 Uiso 1 1 calc R U . . .
H4C H 0.959940 0.540664 0.441566 0.044 Uiso 1 1 calc R U . . .
C5 C 0.66915(18) 0.68147(19) 0.22252(17) 0.0312(5) Uani 1 1 d . . . . .
H5A H 0.591896 0.636476 0.171383 0.047 Uiso 1 1 calc R U . . .
H5B H 0.725469 0.666806 0.183633 0.047 Uiso 1 1 calc R U . . .
H5C H 0.676115 0.760808 0.253204 0.047 Uiso 1 1 calc R U . . .
C6 C 0.85643(14) 0.64872(15) 0.61324(15) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.92811(15) 0.75913(15) 0.68238(16) 0.0232(4) Uani 1 1 d . . . . .
C8 C 0.99508(16) 0.78621(17) 0.78623(17) 0.0291(5) Uani 1 1 d . . . . .
H8A H 1.044711 0.860457 0.833446 0.035 Uiso 1 1 calc R U . . .
C9 C 0.99073(17) 0.70730(18) 0.82186(17) 0.0326(5) Uani 1 1 d . . . . .
H9A H 1.036776 0.727130 0.893081 0.039 Uiso 1 1 calc R U . . .
C10 C 0.91910(16) 0.59943(18) 0.75339(17) 0.0291(4) Uani 1 1 d . . . . .
H10A H 0.915696 0.545498 0.778540 0.035 Uiso 1 1 calc R U . . .
C11 C 0.85154(15) 0.56772(15) 0.64810(16) 0.0223(4) Uani 1 1 d . . . . .
C12 C 0.93177(18) 0.84768(16) 0.64723(18) 0.0318(5) Uani 1 1 d . . . . .
H12A H 0.964646 0.831184 0.586953 0.048 Uiso 1 1 calc R U . . .
H12B H 0.979111 0.920514 0.709105 0.048 Uiso 1 1 calc R U . . .
H12C H 0.853952 0.849164 0.622692 0.048 Uiso 1 1 calc R U . . .
C13 C 0.77854(16) 0.44858(16) 0.57357(17) 0.0275(4) Uani 1 1 d . . . . .
H13A H 0.697690 0.444006 0.556867 0.041 Uiso 1 1 calc R U . . .
H13B H 0.791820 0.403257 0.609657 0.041 Uiso 1 1 calc R U . . .
H13C H 0.798389 0.420621 0.505480 0.041 Uiso 1 1 calc R U . . .
C14 C 0.52273(15) 0.69056(15) 0.34621(15) 0.0188(4) Uani 1 1 d . . . . .
C15 C 0.41452(16) 0.62019(16) 0.27296(16) 0.0229(4) Uani 1 1 d . . . . .
C16 C 0.33208(17) 0.66941(18) 0.25316(17) 0.0281(4) Uani 1 1 d . . . . .
H16A H 0.257323 0.623047 0.204829 0.034 Uiso 1 1 calc R U . . .
C17 C 0.35697(18) 0.78375(18) 0.30225(18) 0.0310(5) Uani 1 1 d . . . . .
H17A H 0.300672 0.815492 0.285366 0.037 Uiso 1 1 calc R U . . .
C18 C 0.46365(18) 0.85187(17) 0.37585(17) 0.0287(4) Uani 1 1 d . . . . .
H18A H 0.480229 0.930584 0.409906 0.034 Uiso 1 1 calc R U . . .
C19 C 0.54778(16) 0.80664(16) 0.40104(15) 0.0223(4) Uani 1 1 d . . . . .
C20 C 0.38688(17) 0.49571(16) 0.21416(18) 0.0320(5) Uani 1 1 d . . . . .
H20A H 0.303875 0.460448 0.180001 0.048 Uiso 1 1 calc R U . . .
H20B H 0.413953 0.470103 0.266548 0.048 Uiso 1 1 calc R U . . .
H20C H 0.424757 0.475319 0.157546 0.048 Uiso 1 1 calc R U . . .
C21 C 0.66205(17) 0.88075(16) 0.48554(17) 0.0293(4) Uani 1 1 d . . . . .
H21A H 0.677497 0.855644 0.540693 0.044 Uiso 1 1 calc R U . . .
H21B H 0.661192 0.957834 0.520959 0.044 Uiso 1 1 calc R U . . .
H21C H 0.721974 0.877096 0.450072 0.044 Uiso 1 1 calc R U . . .
C22 C 0.37298(14) 0.80634(14) 0.70294(14) 0.0174(4) Uani 1 1 d . . . . .
H22A H 0.295414 0.751032 0.678109 0.021 Uiso 1 1 calc R U . . .
C23 C 0.38103(15) 0.82434(15) 0.60369(15) 0.0192(4) Uani 1 1 d . . . . .
H23A H 0.454042 0.882669 0.624048 0.023 Uiso 1 1 calc R U . . .
H23B H 0.380084 0.754290 0.543155 0.023 Uiso 1 1 calc R U . . .
C24 C 0.28084(16) 0.85977(16) 0.56560(16) 0.0253(4) Uani 1 1 d . . . . .
H24A H 0.288695 0.873448 0.503437 0.030 Uiso 1 1 calc R U . . .
H24B H 0.208396 0.798543 0.539491 0.030 Uiso 1 1 calc R U . . .
C25 C 0.27582(18) 0.96471(17) 0.65707(18) 0.0302(5) Uani 1 1 d . . . . .
H25A H 0.344226 1.028071 0.677411 0.036 Uiso 1 1 calc R U . . .
H25B H 0.207256 0.982419 0.630820 0.036 Uiso 1 1 calc R U . . .
C26 C 0.27101(18) 0.95029(18) 0.75724(18) 0.0304(5) Uani 1 1 d . . . . .
H26A H 0.197544 0.893784 0.739428 0.037 Uiso 1 1 calc R U . . .
H26B H 0.274074 1.021806 0.817181 0.037 Uiso 1 1 calc R U . . .
C27 C 0.37015(16) 0.91360(16) 0.79592(16) 0.0241(4) Uani 1 1 d . . . . .
H27A H 0.361641 0.900392 0.858197 0.029 Uiso 1 1 calc R U . . .
H27B H 0.443351 0.973822 0.821743 0.029 Uiso 1 1 calc R U . . .
C28 C 0.42461(15) 0.70254(15) 0.84251(15) 0.0204(4) Uani 1 1 d . . . . .
H28A H 0.452423 0.639171 0.839424 0.024 Uiso 1 1 calc R U . . .
C29 C 0.29362(16) 0.65462(16) 0.80611(16) 0.0236(4) Uani 1 1 d . . . . .
H29A H 0.260217 0.714550 0.811326 0.028 Uiso 1 1 calc R U . . .
H29B H 0.265587 0.595977 0.728600 0.028 Uiso 1 1 calc R U . . .
C30 C 0.25403(19) 0.60504(17) 0.87666(17) 0.0319(5) Uani 1 1 d . . . . .
H30A H 0.169321 0.577399 0.852670 0.038 Uiso 1 1 calc R U . . .
H30B H 0.281727 0.540734 0.866268 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2982(2) 0.69046(19) 0.99710(18) 0.0385(5) Uani 1 1 d . . . . .
H31A H 0.263836 0.750888 1.009049 0.046 Uiso 1 1 calc R U . . .
H31B H 0.275251 0.654502 1.040887 0.046 Uiso 1 1 calc R U . . .
C32 C 0.4273(2) 0.7394(2) 1.03459(17) 0.0409(6) Uani 1 1 d . . . . .
H32A H 0.461516 0.680156 1.030306 0.049 Uiso 1 1 calc R U . . .
H32B H 0.453913 0.797992 1.112046 0.049 Uiso 1 1 calc R U . . .
C33 C 0.46842(18) 0.78981(17) 0.96477(16) 0.0306(5) Uani 1 1 d . . . . .
H33A H 0.553141 0.817739 0.989645 0.037 Uiso 1 1 calc R U . . .
H33B H 0.440477 0.853865 0.974569 0.037 Uiso 1 1 calc R U . . .
C34 C 0.61012(14) 0.85629(14) 0.83191(15) 0.0200(4) Uani 1 1 d . . . . .
H34A H 0.593819 0.904385 0.899363 0.024 Uiso 1 1 calc R U . . .
C35 C 0.70302(15) 0.81086(16) 0.86726(16) 0.0250(4) Uani 1 1 d . . . . .
H35A H 0.673410 0.763283 0.898796 0.030 Uiso 1 1 calc R U . . .
H35B H 0.722485 0.764066 0.802379 0.030 Uiso 1 1 calc R U . . .
C36 C 0.81072(17) 0.90578(17) 0.95202(17) 0.0317(5) Uani 1 1 d . . . . .
H36A H 0.792952 0.947949 1.019769 0.038 Uiso 1 1 calc R U . . .
H36B H 0.870479 0.874174 0.970494 0.038 Uiso 1 1 calc R U . . .
C37 C 0.85587(16) 0.98445(17) 0.90938(17) 0.0298(5) Uani 1 1 d . . . . .
H37A H 0.883989 0.944942 0.848046 0.036 Uiso 1 1 calc R U . . .
H37B H 0.921162 1.048480 0.968322 0.036 Uiso 1 1 calc R U . . .
C38 C 0.76379(16) 1.02716(16) 0.87019(18) 0.0302(5) Uani 1 1 d . . . . .
H38A H 0.794298 1.073541 0.837846 0.036 Uiso 1 1 calc R U . . .
H38B H 0.742780 1.074833 0.933498 0.036 Uiso 1 1 calc R U . . .
C39 C 0.65706(16) 0.93117(15) 0.78496(16) 0.0254(4) Uani 1 1 d . . . . .
H39A H 0.676470 0.886647 0.719088 0.030 Uiso 1 1 calc R U . . .
H39B H 0.597829 0.961624 0.762847 0.030 Uiso 1 1 calc R U . . .
C41 C 0.9417(3) 0.82015(18) 0.1670(3) 0.0674(16) Uani 0.786(8) 1 d G U P A 1
H41A H 0.923376 0.885200 0.173577 0.081 Uiso 0.786(8) 1 calc R U P A 1
C42 C 1.0200(3) 0.8248(3) 0.2542(2) 0.0710(13) Uani 0.786(8) 1 d G U P A 1
H42A H 1.055257 0.893000 0.320479 0.085 Uiso 0.786(8) 1 calc R U P A 1
C43 C 1.0468(2) 0.7296(4) 0.2446(3) 0.0575(15) Uani 0.786(8) 1 d G U P A 1
H43A H 1.100314 0.732762 0.304195 0.069 Uiso 0.786(8) 1 calc R U P A 1
C44 C 0.9952(3) 0.6298(3) 0.1476(4) 0.0635(14) Uani 0.786(8) 1 d G U P A 1
H44A H 1.013491 0.564722 0.141009 0.076 Uiso 0.786(8) 1 calc R U P A 1
C45 C 0.9169(3) 0.62514(18) 0.0604(2) 0.0582(11) Uani 0.786(8) 1 d G U P A 1
H45A H 0.881611 0.556919 -0.005894 0.070 Uiso 0.786(8) 1 calc R U P A 1
C46 C 0.8901(3) 0.7203(2) 0.0700(2) 0.0545(12) Uani 0.786(8) 1 d G U P A 1
H46A H 0.836552 0.717157 0.010388 0.065 Uiso 0.786(8) 1 calc R U P A 1
C41' C 0.9152(12) 0.8039(13) 0.1498(13) 0.052(4) Uiso 0.214(8) 1 d G U P A 2
H41B H 0.874476 0.845913 0.128632 0.063 Uiso 0.214(8) 1 calc R U P A 2
C42' C 0.9775(14) 0.8455(8) 0.2590(11) 0.073(5) Uiso 0.214(8) 1 d G U P A 2
H42B H 0.979233 0.916099 0.312409 0.088 Uiso 0.214(8) 1 calc R U P A 2
C43' C 1.0371(10) 0.7840(12) 0.2900(10) 0.054(4) Uiso 0.214(8) 1 d G U P A 2
H43B H 1.079646 0.812500 0.364591 0.064 Uiso 0.214(8) 1 calc R U P A 2
C44' C 1.0345(12) 0.6808(13) 0.2118(15) 0.061(5) Uiso 0.214(8) 1 d G U P A 2
H44B H 1.075303 0.638715 0.232997 0.074 Uiso 0.214(8) 1 calc R U P A 2
C45' C 0.9723(16) 0.6391(10) 0.1026(13) 0.081(5) Uiso 0.214(8) 1 d G U P A 2
H45B H 0.970547 0.568527 0.049221 0.097 Uiso 0.214(8) 1 calc R U P A 2
C46' C 0.9127(13) 0.7006(14) 0.0716(9) 0.066(5) Uiso 0.214(8) 1 d G U P A 2
H46B H 0.870133 0.672124 -0.002964 0.079 Uiso 0.214(8) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.3397(5) . ?
Pd1 Al1 2.4360(5) 2_666 ?
Pd1 Al1 2.4504(5) . ?
Pd1 Pd1 2.8760(3) 2_666 ?
Al1 N3 1.9422(15) . ?
Al1 N1 1.9483(14) . ?
P1 C22 1.8639(17) . ?
P1 C34 1.8669(17) . ?
P1 C28 1.8902(19) . ?
N1 C1 1.337(2) . ?
N1 C6 1.442(2) . ?
C1 C2 1.391(3) . ?
C1 C4 1.517(2) . ?
C2 C3 1.400(3) . ?
C3 N3 1.334(2) . ?
C3 C5 1.507(3) . ?
N3 C14 1.444(2) . ?
C6 C11 1.398(3) . ?
C6 C7 1.403(2) . ?
C7 C8 1.392(3) . ?
C7 C12 1.501(3) . ?
C8 C9 1.379(3) . ?
C9 C10 1.378(3) . ?
C10 C11 1.394(3) . ?
C11 C13 1.499(3) . ?
C14 C15 1.395(3) . ?
C14 C19 1.401(3) . ?
C15 C16 1.399(3) . ?
C15 C20 1.501(3) . ?
C16 C17 1.379(3) . ?
C17 C18 1.378(3) . ?
C18 C19 1.397(3) . ?
C19 C21 1.503(3) . ?
C22 C27 1.538(2) . ?
C22 C23 1.540(2) . ?
C23 C24 1.527(2) . ?
C24 C25 1.519(3) . ?
C25 C26 1.519(3) . ?
C26 C27 1.530(3) . ?
C28 C29 1.535(3) . ?
C28 C33 1.542(3) . ?
C29 C30 1.527(3) . ?
C30 C31 1.517(3) . ?
C31 C32 1.513(3) . ?
C32 C33 1.533(3) . ?
C34 C39 1.529(3) . ?
C34 C35 1.533(2) . ?
C35 C36 1.528(3) . ?
C36 C37 1.517(3) . ?
C37 C38 1.518(3) . ?
C38 C39 1.529(2) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C41' C42' 1.3900 . ?
C41' C46' 1.3900 . ?
C42' C43' 1.3900 . ?
C43' C44' 1.3900 . ?
C44' C45' 1.3900 . ?
C45' C46' 1.3900 . ?

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 111.724(17) . 2_666 ?
P1 Pd1 Al1 140.387(17) . . ?
Al1 Pd1 Al1 107.888(15) 2_666 . ?
P1 Pd1 Pd1 165.897(13) . 2_666 ?
Al1 Pd1 Pd1 54.174(13) 2_666 2_666 ?
Al1 Pd1 Pd1 53.714(13) . 2_666 ?
N3 Al1 N1 93.38(6) . . ?
N3 Al1 Pd1 120.06(5) . 2_666 ?
N1 Al1 Pd1 122.04(5) . 2_666 ?
N3 Al1 Pd1 124.19(5) . . ?
N1 Al1 Pd1 127.91(5) . . ?
Pd1 Al1 Pd1 72.110(15) 2_666 . ?
C22 P1 C34 104.38(8) . . ?
C22 P1 C28 102.99(8) . . ?
C34 P1 C28 100.68(8) . . ?
C22 P1 Pd1 114.11(6) . . ?
C34 P1 Pd1 112.24(6) . . ?
C28 P1 Pd1 120.46(6) . . ?
C1 N1 C6 117.44(14) . . ?
C1 N1 Al1 121.21(12) . . ?
C6 N1 Al1 121.32(11) . . ?
N1 C1 C2 123.54(16) . . ?
N1 C1 C4 119.85(17) . . ?
C2 C1 C4 116.60(16) . . ?
C1 C2 C3 127.27(17) . . ?
N3 C3 C2 122.50(17) . . ?
N3 C3 C5 120.27(16) . . ?
C2 C3 C5 117.23(16) . . ?
C3 N3 C14 116.71(15) . . ?
C3 N3 Al1 123.03(12) . . ?
C14 N3 Al1 120.22(11) . . ?
C11 C6 C7 120.80(17) . . ?
C11 C6 N1 120.52(16) . . ?
C7 C6 N1 118.67(16) . . ?
C8 C7 C6 118.58(18) . . ?
C8 C7 C12 120.02(17) . . ?
C6 C7 C12 121.38(17) . . ?
C9 C8 C7 121.23(18) . . ?
C10 C9 C8 119.51(19) . . ?
C9 C10 C11 121.47(19) . . ?
C10 C11 C6 118.39(17) . . ?
C10 C11 C13 120.28(18) . . ?
C6 C11 C13 121.30(17) . . ?
C15 C14 C19 121.47(16) . . ?
C15 C14 N3 120.47(16) . . ?
C19 C14 N3 118.05(16) . . ?
C14 C15 C16 117.85(18) . . ?
C14 C15 C20 121.80(16) . . ?
C16 C15 C20 120.33(17) . . ?
C17 C16 C15 121.44(19) . . ?
C18 C17 C16 119.87(18) . . ?
C17 C18 C19 120.84(19) . . ?
C18 C19 C14 118.41(18) . . ?
C18 C19 C21 120.77(18) . . ?
C14 C19 C21 120.82(16) . . ?
C27 C22 C23 109.90(14) . . ?
C27 C22 P1 117.00(12) . . ?
C23 C22 P1 113.63(12) . . ?
C24 C23 C22 110.31(14) . . ?
C25 C24 C23 111.65(16) . . ?
C26 C25 C24 111.33(16) . . ?
C25 C26 C27 111.59(16) . . ?
C26 C27 C22 111.04(16) . . ?
C29 C28 C33 109.18(15) . . ?
C29 C28 P1 111.65(12) . . ?
C33 C28 P1 119.80(13) . . ?
C30 C29 C28 111.48(16) . . ?
C31 C30 C29 111.59(17) . . ?
C32 C31 C30 110.55(18) . . ?
C31 C32 C33 111.90(18) . . ?
C32 C33 C28 111.07(17) . . ?
C39 C34 C35 109.13(15) . . ?
C39 C34 P1 115.75(13) . . ?
C35 C34 P1 109.63(12) . . ?
C36 C35 C34 111.13(16) . . ?
C37 C36 C35 111.32(17) . . ?
C36 C37 C38 111.43(16) . . ?
C37 C38 C39 111.51(16) . . ?
C38 C39 C34 110.36(16) . . ?
C42 C41 C46 120.0 . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C41 120.0 . . ?
C42' C41' C46' 120.0 . . ?
C43' C42' C41' 120.0 . . ?
C44' C43' C42' 120.0 . . ?
C43' C44' C45' 120.0 . . ?
C46' C45' C44' 120.0 . . ?
C45' C46' C41' 120.0 . . ?

_refine_diff_density_max         0.487
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.054

