# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_dg028_hy_compound_3b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Chloro-Bis-(mu-((diphenylphosphino)methyl)benzene-1,2-bis(olato))-dimethylfo
rmamid-Gallium(III)-Palladium(II) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H30 Cl Ga O4 P2 Pd, C3 H7 N O'
_chemical_formula_sum            'C41 H37 Cl Ga N O5 P2 Pd'
_chemical_formula_weight         897.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   12.644(1)
_cell_length_b                   16.798(2)
_cell_length_c                   17.833(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.01(1)
_cell_angle_gamma                90.00
_cell_volume                     3675.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    73
_cell_measurement_theta_min      1
_cell_measurement_theta_max      25

_exptl_crystal_description       plates
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7504
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'

_exptl_special_details           
; 
 dx = 35 mm, 270 sec./deg., 2 deg., 3 sets, 141 frames 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 2 deg.'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26201
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6417
_reflns_number_gt                4380
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius, 1992)'
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+13.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6417
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.61151(3) 0.58525(2) 0.22270(2) 0.01416(11) Uani 1 1 d . . .
Ga1 Ga 0.37126(5) 0.64625(4) 0.15268(4) 0.02121(16) Uani 1 1 d . . .
Cl1 Cl 0.35555(14) 0.74223(10) 0.06720(10) 0.0413(4) Uani 1 1 d . . .
P1 P 0.70633(11) 0.48661(8) 0.18432(8) 0.0153(3) Uani 1 1 d . . .
P2 P 0.71290(12) 0.61188(8) 0.34208(8) 0.0161(3) Uani 1 1 d . . .
O1 O 0.4873(3) 0.5778(2) 0.12396(18) 0.0173(8) Uani 1 1 d . . .
C1 C 0.4404(5) 0.5065(3) 0.0978(3) 0.0187(13) Uani 1 1 d . . .
O2 O 0.2749(3) 0.5678(2) 0.1021(2) 0.0249(9) Uani 1 1 d . . .
C2 C 0.3271(4) 0.5027(3) 0.0854(3) 0.0184(13) Uani 1 1 d . . .
C3 C 0.2746(5) 0.4323(3) 0.0574(3) 0.0240(14) Uani 1 1 d . . .
H3 H 0.1979 0.4278 0.0499 0.029 Uiso 1 1 calc R . .
C4 C 0.3346(5) 0.3683(4) 0.0404(3) 0.0259(14) Uani 1 1 d . . .
H4 H 0.2981 0.3208 0.0200 0.031 Uiso 1 1 calc R . .
C5 C 0.4471(5) 0.3730(3) 0.0529(3) 0.0236(14) Uani 1 1 d . . .
H5 H 0.4869 0.3285 0.0416 0.028 Uiso 1 1 calc R . .
C6 C 0.5018(4) 0.4427(3) 0.0821(3) 0.0191(13) Uani 1 1 d . . .
C7 C 0.6227(4) 0.4531(3) 0.0913(3) 0.0194(13) Uani 1 1 d . . .
H7A H 0.6329 0.4915 0.0515 0.023 Uiso 1 1 calc R . .
H7B H 0.6523 0.4014 0.0792 0.023 Uiso 1 1 calc R . .
C8 C 0.7357(5) 0.4000(3) 0.2466(3) 0.0210(13) Uani 1 1 d . . .
C9 C 0.6475(5) 0.3572(3) 0.2603(3) 0.0297(15) Uani 1 1 d . . .
H9 H 0.5748 0.3710 0.2347 0.036 Uiso 1 1 calc R . .
C10 C 0.6682(6) 0.2942(4) 0.3121(4) 0.0428(19) Uani 1 1 d . . .
H10 H 0.6088 0.2649 0.3220 0.051 Uiso 1 1 calc R . .
C11 C 0.7727(7) 0.2735(4) 0.3493(4) 0.044(2) Uani 1 1 d . . .
H11 H 0.7849 0.2299 0.3842 0.053 Uiso 1 1 calc R . .
C12 C 0.8603(6) 0.3157(4) 0.3360(3) 0.0405(18) Uani 1 1 d . . .
H12 H 0.9327 0.3017 0.3620 0.049 Uiso 1 1 calc R . .
C13 C 0.8411(5) 0.3785(3) 0.2845(3) 0.0276(15) Uani 1 1 d . . .
H13 H 0.9010 0.4074 0.2749 0.033 Uiso 1 1 calc R . .
C14 C 0.8322(4) 0.5113(3) 0.1587(3) 0.0180(13) Uani 1 1 d . . .
C15 C 0.8828(4) 0.5840(4) 0.1778(3) 0.0257(13) Uani 1 1 d . . .
H15 H 0.8520 0.6218 0.2060 0.031 Uiso 1 1 calc R . .
C16 C 0.9783(5) 0.6019(4) 0.1562(4) 0.0351(16) Uani 1 1 d . . .
H16 H 1.0135 0.6514 0.1709 0.042 Uiso 1 1 calc R . .
C17 C 1.0230(5) 0.5487(4) 0.1135(3) 0.0314(15) Uani 1 1 d . . .
H17 H 1.0874 0.5619 0.0977 0.038 Uiso 1 1 calc R . .
C18 C 0.9722(5) 0.4754(4) 0.0940(3) 0.0310(15) Uani 1 1 d . . .
H18 H 1.0019 0.4381 0.0647 0.037 Uiso 1 1 calc R . .
C19 C 0.8788(5) 0.4571(4) 0.1172(3) 0.0281(14) Uani 1 1 d . . .
H19 H 0.8456 0.4066 0.1046 0.034 Uiso 1 1 calc R . .
O20 O 0.5067(3) 0.6765(2) 0.23125(19) 0.0177(8) Uani 1 1 d . . .
C20 C 0.4789(5) 0.7002(3) 0.2973(3) 0.0194(13) Uani 1 1 d . . .
O21 O 0.2976(3) 0.6821(2) 0.2268(2) 0.0241(9) Uani 1 1 d . . .
C21 C 0.3671(5) 0.7034(3) 0.2941(3) 0.0220(13) Uani 1 1 d . . .
C22 C 0.3355(5) 0.7285(3) 0.3596(3) 0.0254(14) Uani 1 1 d . . .
H22 H 0.2603 0.7310 0.3592 0.030 Uiso 1 1 calc R . .
C23 C 0.4137(5) 0.7501(3) 0.4259(3) 0.0262(14) Uani 1 1 d . . .
H23 H 0.3911 0.7684 0.4699 0.031 Uiso 1 1 calc R . .
C24 C 0.5237(5) 0.7454(3) 0.4286(3) 0.0232(13) Uani 1 1 d . . .
H24 H 0.5759 0.7589 0.4748 0.028 Uiso 1 1 calc R . .
C25 C 0.5578(4) 0.7209(3) 0.3640(3) 0.0181(13) Uani 1 1 d . . .
C26 C 0.6768(4) 0.7141(3) 0.3634(3) 0.0206(13) Uani 1 1 d . . .
H26A H 0.7223 0.7305 0.4144 0.025 Uiso 1 1 calc R . .
H26B H 0.6925 0.7507 0.3240 0.025 Uiso 1 1 calc R . .
C27 C 0.6746(4) 0.5503(3) 0.4141(3) 0.0155(12) Uani 1 1 d . . .
C28 C 0.6098(5) 0.4829(3) 0.3937(3) 0.0241(14) Uani 1 1 d . . .
H28 H 0.5818 0.4700 0.3408 0.029 Uiso 1 1 calc R . .
C29 C 0.5860(5) 0.4351(3) 0.4503(3) 0.0264(14) Uani 1 1 d . . .
H29 H 0.5440 0.3882 0.4361 0.032 Uiso 1 1 calc R . .
C30 C 0.6229(5) 0.4548(4) 0.5274(3) 0.0274(14) Uani 1 1 d . . .
H30 H 0.6065 0.4218 0.5663 0.033 Uiso 1 1 calc R . .
C31 C 0.6838(5) 0.5232(4) 0.5472(3) 0.0293(15) Uani 1 1 d . . .
H31 H 0.7069 0.5381 0.6000 0.035 Uiso 1 1 calc R . .
C32 C 0.7118(5) 0.5699(3) 0.4918(3) 0.0237(14) Uani 1 1 d . . .
H32 H 0.7564 0.6155 0.5066 0.028 Uiso 1 1 calc R . .
C33 C 0.8605(4) 0.6100(3) 0.3668(3) 0.0195(13) Uani 1 1 d . . .
C34 C 0.9163(5) 0.5399(3) 0.3930(3) 0.0232(14) Uani 1 1 d . . .
H34 H 0.8771 0.4936 0.4007 0.028 Uiso 1 1 calc R . .
C35 C 1.0277(5) 0.5380(4) 0.4075(3) 0.0311(15) Uani 1 1 d . . .
H35 H 1.0656 0.4901 0.4251 0.037 Uiso 1 1 calc R . .
C36 C 1.0853(5) 0.6053(4) 0.3965(4) 0.0402(18) Uani 1 1 d . . .
H36 H 1.1625 0.6032 0.4061 0.048 Uiso 1 1 calc R . .
C37 C 1.0322(5) 0.6745(4) 0.3720(4) 0.0428(18) Uani 1 1 d . . .
H37 H 1.0722 0.7206 0.3646 0.051 Uiso 1 1 calc R . .
C38 C 0.9199(5) 0.6775(4) 0.3580(4) 0.0302(15) Uani 1 1 d . . .
H38 H 0.8830 0.7262 0.3421 0.036 Uiso 1 1 calc R . .
O1D O 0.3989(4) 0.5175(3) 0.2574(2) 0.0327(11) Uani 1 1 d . . .
C1D C 0.3034(5) 0.4989(4) 0.2565(3) 0.0268(15) Uani 1 1 d . . .
H1D H 0.2512 0.5404 0.2523 0.032 Uiso 1 1 calc R . .
N1D N 0.2698(4) 0.4240(3) 0.2611(3) 0.0288(12) Uani 1 1 d . . .
C11D C 0.3464(5) 0.3587(4) 0.2677(4) 0.0389(17) Uani 1 1 d . . .
H11A H 0.3564 0.3452 0.2164 0.058 Uiso 1 1 calc R . .
H11B H 0.3180 0.3122 0.2897 0.058 Uiso 1 1 calc R . .
H11C H 0.4165 0.3744 0.3014 0.058 Uiso 1 1 calc R . .
C12D C 0.1567(5) 0.4058(4) 0.2619(4) 0.0371(16) Uani 1 1 d . . .
H12A H 0.1162 0.4555 0.2618 0.056 Uiso 1 1 calc R . .
H12B H 0.1555 0.3751 0.3084 0.056 Uiso 1 1 calc R . .
H12C H 0.1229 0.3745 0.2159 0.056 Uiso 1 1 calc R . .


_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 O20 2.056(3) . ?
Pd1 O1 2.060(3) . ?
Pd1 P1 2.2469(15) . ?
Pd1 P2 2.2482(15) . ?
Pd1 O1D 3.116(4) . ?
Ga1 O2 1.872(4) . ?
Ga1 O21 1.891(4) . ?
Ga1 O20 1.998(4) . ?
Ga1 O1 2.025(4) . ?
Ga1 Cl1 2.1945(17) . ?
Ga1 O1D 2.823(4) . ?
P1 C14 1.807(5) . ?
P1 C8 1.813(5) . ?
P1 C7 1.827(5) . ?
P2 C27 1.804(5) . ?
P2 C33 1.812(6) . ?
P2 C26 1.841(5) . ?
O1 C1 1.367(6) . ?
C1 C6 1.392(8) . ?
C1 C2 1.397(8) . ?
O2 C2 1.346(6) . ?
C2 C3 1.389(8) . ?
C3 C4 1.390(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.507(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.389(8) . ?
C8 C9 1.397(8) . ?
C9 C10 1.387(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.382(8) . ?
C14 C19 1.390(8) . ?
C15 C16 1.388(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
O20 C20 1.367(6) . ?
C20 C25 1.399(8) . ?
C20 C21 1.403(8) . ?
O21 C21 1.353(7) . ?
C21 C22 1.387(7) . ?
C22 C23 1.394(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.511(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.391(7) . ?
C27 C28 1.393(7) . ?
C28 C29 1.378(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.372(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.391(8) . ?
C33 C34 1.393(7) . ?
C34 C35 1.370(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.360(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
O1D C1D 1.244(7) . ?
C1D N1D 1.337(8) . ?
C1D H1D 0.9500 . ?
N1D C11D 1.450(8) . ?
N1D C12D 1.465(7) . ?
C11D H11A 0.9800 . ?
C11D H11B 0.9800 . ?
C11D H11C 0.9800 . ?
C12D H12A 0.9800 . ?
C12D H12B 0.9800 . ?
C12D H12C 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
O20 Pd1 O1 74.76(14) . . ?
O20 Pd1 P1 166.77(10) . . ?
O1 Pd1 P1 92.71(11) . . ?
O20 Pd1 P2 90.66(10) . . ?
O1 Pd1 P2 164.47(10) . . ?
P1 Pd1 P2 102.19(5) . . ?
O20 Pd1 O1D 69.83(13) . . ?
O1 Pd1 O1D 68.39(12) . . ?
P1 Pd1 O1D 109.93(9) . . ?
P2 Pd1 O1D 101.90(8) . . ?
O2 Ga1 O21 100.79(16) . . ?
O2 Ga1 O20 149.83(15) . . ?
O21 Ga1 O20 84.99(15) . . ?
O2 Ga1 O1 84.56(15) . . ?
O21 Ga1 O1 150.17(15) . . ?
O20 Ga1 O1 76.80(14) . . ?
O2 Ga1 Cl1 104.11(12) . . ?
O21 Ga1 Cl1 105.95(12) . . ?
O20 Ga1 Cl1 102.60(11) . . ?
O1 Ga1 Cl1 101.00(11) . . ?
O2 Ga1 O1D 75.00(14) . . ?
O21 Ga1 O1D 77.55(14) . . ?
O20 Ga1 O1D 77.48(13) . . ?
O1 Ga1 O1D 75.57(13) . . ?
Cl1 Ga1 O1D 176.50(10) . . ?
C14 P1 C8 106.1(3) . . ?
C14 P1 C7 101.1(2) . . ?
C8 P1 C7 107.2(3) . . ?
C14 P1 Pd1 118.37(19) . . ?
C8 P1 Pd1 116.77(18) . . ?
C7 P1 Pd1 105.65(19) . . ?
C27 P2 C33 104.8(2) . . ?
C27 P2 C26 105.4(2) . . ?
C33 P2 C26 105.0(3) . . ?
C27 P2 Pd1 111.73(18) . . ?
C33 P2 Pd1 123.02(17) . . ?
C26 P2 Pd1 105.55(19) . . ?
C1 O1 Ga1 107.6(3) . . ?
C1 O1 Pd1 121.5(3) . . ?
Ga1 O1 Pd1 101.43(15) . . ?
O1 C1 C6 121.8(5) . . ?
O1 C1 C2 115.9(5) . . ?
C6 C1 C2 122.3(5) . . ?
C2 O2 Ga1 112.4(3) . . ?
O2 C2 C3 123.6(5) . . ?
O2 C2 C1 117.9(5) . . ?
C3 C2 C1 118.5(5) . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.9(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 118.1(5) . . ?
C1 C6 C7 119.3(5) . . ?
C5 C6 C7 122.5(5) . . ?
C6 C7 P1 118.9(4) . . ?
C6 C7 H7A 107.6 . . ?
P1 C7 H7A 107.6 . . ?
C6 C7 H7B 107.6 . . ?
P1 C7 H7B 107.6 . . ?
H7A C7 H7B 107.0 . . ?
C13 C8 C9 119.6(5) . . ?
C13 C8 P1 122.5(5) . . ?
C9 C8 P1 117.8(4) . . ?
C10 C9 C8 118.6(6) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C9 121.4(7) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 120.3(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.1(7) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C8 121.1(6) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C15 C14 C19 118.6(5) . . ?
C15 C14 P1 121.6(4) . . ?
C19 C14 P1 119.8(4) . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.9(6) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 118.9(6) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 121.2(6) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C20 O20 Ga1 108.8(3) . . ?
C20 O20 Pd1 125.8(3) . . ?
Ga1 O20 Pd1 102.50(15) . . ?
O20 C20 C25 121.8(5) . . ?
O20 C20 C21 116.3(5) . . ?
C25 C20 C21 122.0(5) . . ?
C21 O21 Ga1 112.3(3) . . ?
O21 C21 C22 124.7(5) . . ?
O21 C21 C20 117.2(5) . . ?
C22 C21 C20 118.1(5) . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 118.6(5) . . ?
C24 C25 C26 122.6(5) . . ?
C20 C25 C26 118.7(5) . . ?
C25 C26 P2 111.7(4) . . ?
C25 C26 H26A 109.3 . . ?
P2 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
P2 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C32 C27 C28 119.2(5) . . ?
C32 C27 P2 119.3(4) . . ?
C28 C27 P2 121.5(4) . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.5(6) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 119.1(6) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 121.1(5) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 119.8(5) . . ?
C31 C32 H32 120.1 . . ?
C27 C32 H32 120.1 . . ?
C38 C33 C34 119.0(5) . . ?
C38 C33 P2 120.7(4) . . ?
C34 C33 P2 120.3(4) . . ?
C35 C34 C33 119.8(6) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.4(6) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 120.5(6) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 119.7(6) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C33 120.6(6) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C1D O1D Ga1 102.7(4) . . ?
C1D O1D Pd1 166.1(4) . . ?
Ga1 O1D Pd1 64.13(8) . . ?
O1D C1D N1D 123.9(6) . . ?
O1D C1D H1D 118.0 . . ?
N1D C1D H1D 118.0 . . ?
C1D N1D C11D 120.1(5) . . ?
C1D N1D C12D 121.5(5) . . ?
C11D N1D C12D 118.4(5) . . ?
N1D C11D H11A 109.5 . . ?
N1D C11D H11B 109.5 . . ?
H11A C11D H11B 109.5 . . ?
N1D C11D H11C 109.5 . . ?
H11A C11D H11C 109.5 . . ?
H11B C11D H11C 109.5 . . ?
N1D C12D H12A 109.5 . . ?
N1D C12D H12B 109.5 . . ?
H12A C12D H12B 109.5 . . ?
N1D C12D H12C 109.5 . . ?
H12A C12D H12C 109.5 . . ?
H12B C12D H12C 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
O20 Pd1 P1 C14 92.2(5) . . . . ?
O1 Pd1 P1 C14 110.7(2) . . . . ?
P2 Pd1 P1 C14 -73.7(2) . . . . ?
O1D Pd1 P1 C14 178.7(2) . . . . ?
O20 Pd1 P1 C8 -139.1(5) . . . . ?
O1 Pd1 P1 C8 -120.6(2) . . . . ?
P2 Pd1 P1 C8 55.0(2) . . . . ?
O1D Pd1 P1 C8 -52.6(2) . . . . ?
O20 Pd1 P1 C7 -20.1(5) . . . . ?
O1 Pd1 P1 C7 -1.5(2) . . . . ?
P2 Pd1 P1 C7 174.07(19) . . . . ?
O1D Pd1 P1 C7 66.4(2) . . . . ?
O20 Pd1 P2 C27 95.1(2) . . . . ?
O1 Pd1 P2 C27 75.2(5) . . . . ?
P1 Pd1 P2 C27 -88.15(19) . . . . ?
O1D Pd1 P2 C27 25.5(2) . . . . ?
O20 Pd1 P2 C33 -139.1(2) . . . . ?
O1 Pd1 P2 C33 -158.9(4) . . . . ?
P1 Pd1 P2 C33 37.7(2) . . . . ?
O1D Pd1 P2 C33 151.4(2) . . . . ?
O20 Pd1 P2 C26 -19.0(2) . . . . ?
O1 Pd1 P2 C26 -38.8(5) . . . . ?
P1 Pd1 P2 C26 157.82(18) . . . . ?
O1D Pd1 P2 C26 -88.5(2) . . . . ?
O2 Ga1 O1 C1 -11.3(3) . . . . ?
O21 Ga1 O1 C1 91.0(4) . . . . ?
O20 Ga1 O1 C1 144.8(3) . . . . ?
Cl1 Ga1 O1 C1 -114.6(3) . . . . ?
O1D Ga1 O1 C1 64.6(3) . . . . ?
O2 Ga1 O1 Pd1 -139.88(17) . . . . ?
O21 Ga1 O1 Pd1 -37.6(4) . . . . ?
O20 Ga1 O1 Pd1 16.24(14) . . . . ?
Cl1 Ga1 O1 Pd1 116.76(12) . . . . ?
O1D Ga1 O1 Pd1 -64.00(14) . . . . ?
O20 Pd1 O1 C1 -135.0(4) . . . . ?
P1 Pd1 O1 C1 49.3(4) . . . . ?
P2 Pd1 O1 C1 -114.4(5) . . . . ?
O1D Pd1 O1 C1 -61.1(3) . . . . ?
O20 Pd1 O1 Ga1 -15.91(14) . . . . ?
P1 Pd1 O1 Ga1 168.42(12) . . . . ?
P2 Pd1 O1 Ga1 4.7(5) . . . . ?
O1D Pd1 O1 Ga1 58.04(13) . . . . ?
Ga1 O1 C1 C6 -172.3(4) . . . . ?
Pd1 O1 C1 C6 -56.2(6) . . . . ?
Ga1 O1 C1 C2 9.9(5) . . . . ?
Pd1 O1 C1 C2 125.9(4) . . . . ?
O21 Ga1 O2 C2 -139.7(3) . . . . ?
O20 Ga1 O2 C2 -41.0(5) . . . . ?
O1 Ga1 O2 C2 10.7(3) . . . . ?
Cl1 Ga1 O2 C2 110.7(3) . . . . ?
O1D Ga1 O2 C2 -65.8(3) . . . . ?
Ga1 O2 C2 C3 171.2(4) . . . . ?
Ga1 O2 C2 C1 -8.2(6) . . . . ?
O1 C1 C2 O2 -1.8(7) . . . . ?
C6 C1 C2 O2 -179.7(5) . . . . ?
O1 C1 C2 C3 178.8(4) . . . . ?
C6 C1 C2 C3 0.9(8) . . . . ?
O2 C2 C3 C4 178.9(5) . . . . ?
C1 C2 C3 C4 -1.7(8) . . . . ?
C2 C3 C4 C5 1.7(8) . . . . ?
C3 C4 C5 C6 -0.8(8) . . . . ?
O1 C1 C6 C5 -177.7(4) . . . . ?
C2 C1 C6 C5 0.0(8) . . . . ?
O1 C1 C6 C7 -2.2(7) . . . . ?
C2 C1 C6 C7 175.5(5) . . . . ?
C4 C5 C6 C1 -0.1(8) . . . . ?
C4 C5 C6 C7 -175.5(5) . . . . ?
C1 C6 C7 P1 55.8(6) . . . . ?
C5 C6 C7 P1 -128.9(5) . . . . ?
C14 P1 C7 C6 -167.2(4) . . . . ?
C8 P1 C7 C6 81.9(5) . . . . ?
Pd1 P1 C7 C6 -43.3(5) . . . . ?
C14 P1 C8 C13 19.1(5) . . . . ?
C7 P1 C8 C13 126.5(5) . . . . ?
Pd1 P1 C8 C13 -115.3(4) . . . . ?
C14 P1 C8 C9 -165.4(4) . . . . ?
C7 P1 C8 C9 -57.9(5) . . . . ?
Pd1 P1 C8 C9 60.3(5) . . . . ?
C13 C8 C9 C10 0.2(8) . . . . ?
P1 C8 C9 C10 -175.5(4) . . . . ?
C8 C9 C10 C11 -0.2(9) . . . . ?
C9 C10 C11 C12 0.4(10) . . . . ?
C10 C11 C12 C13 -0.6(9) . . . . ?
C11 C12 C13 C8 0.6(9) . . . . ?
C9 C8 C13 C12 -0.4(8) . . . . ?
P1 C8 C13 C12 175.1(4) . . . . ?
C8 P1 C14 C15 -119.1(5) . . . . ?
C7 P1 C14 C15 129.1(5) . . . . ?
Pd1 P1 C14 C15 14.4(5) . . . . ?
C8 P1 C14 C19 62.3(5) . . . . ?
C7 P1 C14 C19 -49.4(5) . . . . ?
Pd1 P1 C14 C19 -164.2(4) . . . . ?
C19 C14 C15 C16 -0.3(9) . . . . ?
P1 C14 C15 C16 -178.8(5) . . . . ?
C14 C15 C16 C17 1.8(10) . . . . ?
C15 C16 C17 C18 -1.6(10) . . . . ?
C16 C17 C18 C19 0.1(9) . . . . ?
C17 C18 C19 C14 1.4(9) . . . . ?
C15 C14 C19 C18 -1.3(9) . . . . ?
P1 C14 C19 C18 177.3(5) . . . . ?
O2 Ga1 O20 C20 -98.2(4) . . . . ?
O21 Ga1 O20 C20 4.7(3) . . . . ?
O1 Ga1 O20 C20 -151.5(3) . . . . ?
Cl1 Ga1 O20 C20 110.0(3) . . . . ?
O1D Ga1 O20 C20 -73.6(3) . . . . ?
O2 Ga1 O20 Pd1 37.0(4) . . . . ?
O21 Ga1 O20 Pd1 139.88(17) . . . . ?
O1 Ga1 O20 Pd1 -16.34(14) . . . . ?
Cl1 Ga1 O20 Pd1 -114.87(12) . . . . ?
O1D Ga1 O20 Pd1 61.54(14) . . . . ?
O1 Pd1 O20 C20 140.8(4) . . . . ?
P1 Pd1 O20 C20 160.1(4) . . . . ?
P2 Pd1 O20 C20 -33.8(4) . . . . ?
O1D Pd1 O20 C20 68.7(4) . . . . ?
O1 Pd1 O20 Ga1 16.20(14) . . . . ?
P1 Pd1 O20 Ga1 35.4(6) . . . . ?
P2 Pd1 O20 Ga1 -158.39(12) . . . . ?
O1D Pd1 O20 Ga1 -55.94(13) . . . . ?
Ga1 O20 C20 C25 176.5(4) . . . . ?
Pd1 O20 C20 C25 54.6(6) . . . . ?
Ga1 O20 C20 C21 -4.2(5) . . . . ?
Pd1 O20 C20 C21 -126.1(4) . . . . ?
O2 Ga1 O21 C21 145.7(3) . . . . ?
O20 Ga1 O21 C21 -4.4(3) . . . . ?
O1 Ga1 O21 C21 47.7(5) . . . . ?
Cl1 Ga1 O21 C21 -106.1(3) . . . . ?
O1D Ga1 O21 C21 73.8(3) . . . . ?
Ga1 O21 C21 C22 -177.0(4) . . . . ?
Ga1 O21 C21 C20 3.4(6) . . . . ?
O20 C20 C21 O21 0.8(7) . . . . ?
C25 C20 C21 O21 -179.9(5) . . . . ?
O20 C20 C21 C22 -178.9(5) . . . . ?
C25 C20 C21 C22 0.4(8) . . . . ?
O21 C21 C22 C23 -179.3(5) . . . . ?
C20 C21 C22 C23 0.4(8) . . . . ?
C21 C22 C23 C24 -1.5(8) . . . . ?
C22 C23 C24 C25 1.8(8) . . . . ?
C23 C24 C25 C20 -1.0(8) . . . . ?
C23 C24 C25 C26 -179.7(5) . . . . ?
O20 C20 C25 C24 179.2(5) . . . . ?
C21 C20 C25 C24 -0.1(8) . . . . ?
O20 C20 C25 C26 -2.1(7) . . . . ?
C21 C20 C25 C26 178.7(5) . . . . ?
C24 C25 C26 P2 120.1(5) . . . . ?
C20 C25 C26 P2 -58.7(6) . . . . ?
C27 P2 C26 C25 -56.1(4) . . . . ?
C33 P2 C26 C25 -166.5(4) . . . . ?
Pd1 P2 C26 C25 62.2(4) . . . . ?
C33 P2 C27 C32 58.3(5) . . . . ?
C26 P2 C27 C32 -52.2(5) . . . . ?
Pd1 P2 C27 C32 -166.3(4) . . . . ?
C33 P2 C27 C28 -120.9(5) . . . . ?
C26 P2 C27 C28 128.6(5) . . . . ?
Pd1 P2 C27 C28 14.5(5) . . . . ?
C32 C27 C28 C29 -2.2(8) . . . . ?
P2 C27 C28 C29 177.0(4) . . . . ?
C27 C28 C29 C30 2.3(9) . . . . ?
C28 C29 C30 C31 0.0(9) . . . . ?
C29 C30 C31 C32 -2.5(9) . . . . ?
C30 C31 C32 C27 2.7(9) . . . . ?
C28 C27 C32 C31 -0.3(8) . . . . ?
P2 C27 C32 C31 -179.5(4) . . . . ?
C27 P2 C33 C38 -143.0(5) . . . . ?
C26 P2 C33 C38 -32.2(5) . . . . ?
Pd1 P2 C33 C38 88.1(5) . . . . ?
C27 P2 C33 C34 38.9(5) . . . . ?
C26 P2 C33 C34 149.6(4) . . . . ?
Pd1 P2 C33 C34 -90.0(5) . . . . ?
C38 C33 C34 C35 -1.8(8) . . . . ?
P2 C33 C34 C35 176.4(4) . . . . ?
C33 C34 C35 C36 0.2(9) . . . . ?
C34 C35 C36 C37 0.7(10) . . . . ?
C35 C36 C37 C38 0.0(11) . . . . ?
C36 C37 C38 C33 -1.6(10) . . . . ?
C34 C33 C38 C37 2.5(9) . . . . ?
P2 C33 C38 C37 -175.7(5) . . . . ?
O2 Ga1 O1D C1D -46.9(4) . . . . ?
O21 Ga1 O1D C1D 58.0(4) . . . . ?
O20 Ga1 O1D C1D 145.5(4) . . . . ?
O1 Ga1 O1D C1D -135.1(4) . . . . ?
Cl1 Ga1 O1D C1D -122.7(16) . . . . ?
O2 Ga1 O1D Pd1 128.49(13) . . . . ?
O21 Ga1 O1D Pd1 -126.58(13) . . . . ?
O20 Ga1 O1D Pd1 -39.02(10) . . . . ?
O1 Ga1 O1D Pd1 40.35(10) . . . . ?
Cl1 Ga1 O1D Pd1 52.7(17) . . . . ?
O20 Pd1 O1D C1D 58.4(16) . . . . ?
O1 Pd1 O1D C1D -22.6(16) . . . . ?
P1 Pd1 O1D C1D -107.5(16) . . . . ?
P2 Pd1 O1D C1D 144.7(16) . . . . ?
O20 Pd1 O1D Ga1 39.51(11) . . . . ?
O1 Pd1 O1D Ga1 -41.53(12) . . . . ?
P1 Pd1 O1D Ga1 -126.40(6) . . . . ?
P2 Pd1 O1D Ga1 125.79(6) . . . . ?
Ga1 O1D C1D N1D 143.2(5) . . . . ?
Pd1 O1D C1D N1D 125.9(15) . . . . ?
O1D C1D N1D C11D 0.1(8) . . . . ?
O1D C1D N1D C12D 178.3(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1D H1D O21 0.95 2.52 3.120(7) 121.3 .
C17 H17 O2 0.95 2.35 3.255(7) 158.2 1_655
C28 H28 O1D 0.95 2.56 3.196(7) 124.9 .
C31 H31 N1D 0.95 2.50 3.443(7) 169.2 3_666
C32 H32 Cl1 0.95 2.79 3.727(6) 168.1 4_676

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.120


# start Validation Reply Form
_vrf_PLAT910_dg028_hy            
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....         11 Why ? 
RESPONSE: cutoff at theta(min) = 2.9 deg.
;
_database_code_depnum_ccdc_archive 'CCDC 990577'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_dg127_hy_compound_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Acetylacetonato-Bis-(mu-((diphenylphosphino)methyl)benzene-1,2-bis(olato))-A
luminium(III)-Palladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H37 Al O6 P2 Pd, 2(C H4 O)'
_chemical_formula_sum            'C45 H45 Al O8 P2 Pd'
_chemical_formula_weight         909.13

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.393(2)
_cell_length_b                   13.325(2)
_cell_length_c                   13.465(2)
_cell_angle_alpha                96.11(1)
_cell_angle_beta                 112.09(1)
_cell_angle_gamma                97.42(1)
_cell_volume                     2013.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    124
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       plates
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_process_details   'SADABD (Sheldrick, 2008)'

_exptl_special_details           
; 
 dx = 35 mm, 300 sec./deg., 2 deg., 6 sets, 268 frames 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 2 deg.'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28365
_diffrn_reflns_av_R_equivalents  0.1239
_diffrn_reflns_av_sigmaI/netI    0.1265
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7058
_reflns_number_gt                4608
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Collect
_computing_cell_refinement       EVALCCD
_computing_data_reduction        EVALCCD
_computing_structure_solution    'SHELXD    (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 Use of restraints (SADI, SIMU, ISOR) for refining the solvent MeOH. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0700P)²+7.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7058
_refine_ls_number_parameters     520
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.1802
_refine_ls_wR_factor_gt          0.1556
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.040
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.33261(5) 0.18211(5) 0.40177(5) 0.0256(2) Uani 1 1 d . . .
O1 O 0.3952(4) 0.1312(4) 0.5450(4) 0.0273(12) Uani 1 1 d . . .
C1 C 0.3664(6) 0.0437(6) 0.5782(6) 0.0258(17) Uani 1 1 d . . .
C2 C 0.3779(7) 0.0599(6) 0.6859(6) 0.0298(18) Uani 1 1 d . . .
O2 O 0.4127(4) 0.1563(4) 0.7379(4) 0.0288(12) Uani 1 1 d . . .
C3 C 0.3569(7) -0.0255(6) 0.7290(7) 0.0332(19) Uani 1 1 d . . .
H3 H 0.3664 -0.0182 0.8029 0.040 Uiso 1 1 calc R . .
C4 C 0.3219(7) -0.1220(6) 0.6661(6) 0.0317(19) Uani 1 1 d . . .
H4 H 0.3056 -0.1801 0.6968 0.038 Uiso 1 1 calc R . .
C5 C 0.3104(7) -0.1353(6) 0.5594(6) 0.0325(19) Uani 1 1 d . . .
H5 H 0.2859 -0.2022 0.5172 0.039 Uiso 1 1 calc R . .
C6 C 0.3350(7) -0.0500(6) 0.5123(6) 0.0298(18) Uani 1 1 d . . .
C7 C 0.3359(7) -0.0625(6) 0.4002(6) 0.0318(18) Uani 1 1 d . . .
H7A H 0.3005 -0.1344 0.3640 0.038 Uiso 1 1 calc R . .
H7B H 0.4193 -0.0504 0.4074 0.038 Uiso 1 1 calc R . .
P1 P 0.25717(18) 0.02210(16) 0.31316(16) 0.0266(5) Uani 1 1 d . . .
C8 C 0.2539(7) -0.0180(6) 0.1800(6) 0.0282(18) Uani 1 1 d . . .
C9 C 0.3316(7) -0.0767(6) 0.1637(6) 0.0332(19) Uani 1 1 d . . .
H9 H 0.3871 -0.0999 0.2232 0.040 Uiso 1 1 calc R . .
C10 C 0.3281(7) -0.1013(7) 0.0603(7) 0.039(2) Uani 1 1 d . . .
H10 H 0.3817 -0.1415 0.0488 0.047 Uiso 1 1 calc R . .
C11 C 0.2487(8) -0.0685(7) -0.0260(7) 0.042(2) Uani 1 1 d . . .
H11 H 0.2468 -0.0864 -0.0969 0.051 Uiso 1 1 calc R . .
C12 C 0.1720(8) -0.0101(7) -0.0103(6) 0.039(2) Uani 1 1 d . . .
H12 H 0.1170 0.0130 -0.0701 0.047 Uiso 1 1 calc R . .
C13 C 0.1744(7) 0.0153(7) 0.0916(6) 0.036(2) Uani 1 1 d . . .
H13 H 0.1210 0.0562 0.1021 0.043 Uiso 1 1 calc R . .
C14 C 0.1069(7) -0.0157(6) 0.2957(6) 0.0285(18) Uani 1 1 d . . .
C15 C 0.0496(7) 0.0446(7) 0.3409(7) 0.040(2) Uani 1 1 d . . .
H15 H 0.0896 0.1109 0.3809 0.047 Uiso 1 1 calc R . .
C16 C -0.0654(8) 0.0102(8) 0.3291(7) 0.049(2) Uani 1 1 d . . .
H16 H -0.1042 0.0529 0.3604 0.059 Uiso 1 1 calc R . .
C17 C -0.1222(7) -0.0842(7) 0.2729(7) 0.039(2) Uani 1 1 d . . .
H17 H -0.2011 -0.1080 0.2650 0.047 Uiso 1 1 calc R . .
C18 C -0.0667(7) -0.1469(7) 0.2266(7) 0.038(2) Uani 1 1 d . . .
H18 H -0.1073 -0.2132 0.1868 0.046 Uiso 1 1 calc R . .
C19 C 0.0465(7) -0.1125(6) 0.2385(6) 0.0349(19) Uani 1 1 d . . .
H19 H 0.0848 -0.1556 0.2070 0.042 Uiso 1 1 calc R . .
O20 O 0.3970(4) 0.3146(4) 0.5195(4) 0.0276(12) Uani 1 1 d . . .
C20 C 0.5057(7) 0.3482(6) 0.5210(6) 0.0275(17) Uani 1 1 d . . .
C21 C 0.6009(7) 0.3329(6) 0.6100(6) 0.0290(18) Uani 1 1 d . . .
O21 O 0.5746(4) 0.2849(4) 0.6836(4) 0.0286(12) Uani 1 1 d . . .
C22 C 0.7147(7) 0.3645(6) 0.6155(6) 0.0340(19) Uani 1 1 d . . .
H22 H 0.7822 0.3550 0.6751 0.041 Uiso 1 1 calc R . .
C23 C 0.7266(7) 0.4103(6) 0.5314(6) 0.0332(19) Uani 1 1 d . . .
H23 H 0.8040 0.4335 0.5350 0.040 Uiso 1 1 calc R . .
C24 C 0.6303(8) 0.4236(6) 0.4423(6) 0.035(2) Uani 1 1 d . . .
H24 H 0.6419 0.4538 0.3854 0.042 Uiso 1 1 calc R . .
C25 C 0.5165(7) 0.3922(6) 0.4371(6) 0.0315(19) Uani 1 1 d . . .
C26 C 0.4048(7) 0.4034(6) 0.3469(6) 0.0312(19) Uani 1 1 d . . .
H26A H 0.4259 0.4390 0.2941 0.037 Uiso 1 1 calc R . .
H26B H 0.3624 0.4474 0.3774 0.037 Uiso 1 1 calc R . .
P2 P 0.30434(18) 0.28174(16) 0.27456(16) 0.0294(5) Uani 1 1 d . . .
C27 C 0.3392(7) 0.2529(6) 0.1575(6) 0.0309(18) Uani 1 1 d . . .
C28 C 0.4184(7) 0.1882(6) 0.1606(7) 0.036(2) Uani 1 1 d . . .
H28 H 0.4501 0.1552 0.2216 0.044 Uiso 1 1 calc R . .
C29 C 0.4511(8) 0.1719(7) 0.0731(7) 0.042(2) Uani 1 1 d . . .
H29 H 0.5039 0.1261 0.0734 0.050 Uiso 1 1 calc R . .
C30 C 0.4076(8) 0.2217(7) -0.0137(7) 0.045(2) Uani 1 1 d . . .
H30 H 0.4300 0.2096 -0.0735 0.054 Uiso 1 1 calc R . .
C31 C 0.3339(8) 0.2870(8) -0.0150(7) 0.048(2) Uani 1 1 d . . .
H31 H 0.3052 0.3210 -0.0757 0.058 Uiso 1 1 calc R . .
C32 C 0.2982(8) 0.3063(7) 0.0704(6) 0.042(2) Uani 1 1 d . . .
H32 H 0.2476 0.3543 0.0697 0.051 Uiso 1 1 calc R . .
C33 C 0.1556(7) 0.3071(7) 0.2320(7) 0.036(2) Uani 1 1 d . . .
C34 C 0.1231(8) 0.3489(7) 0.3098(8) 0.053(3) Uani 1 1 d . . .
H34 H 0.1811 0.3704 0.3819 0.064 Uiso 1 1 calc R . .
C35 C 0.0088(10) 0.3613(9) 0.2877(10) 0.067(3) Uani 1 1 d . . .
H35 H -0.0109 0.3934 0.3434 0.081 Uiso 1 1 calc R . .
C36 C -0.0753(10) 0.3282(9) 0.1876(10) 0.070(3) Uani 1 1 d . . .
H36 H -0.1549 0.3350 0.1733 0.084 Uiso 1 1 calc R . .
C37 C -0.0469(9) 0.2840(9) 0.1044(10) 0.069(3) Uani 1 1 d . . .
H37 H -0.1061 0.2631 0.0328 0.083 Uiso 1 1 calc R . .
C38 C 0.0690(8) 0.2707(7) 0.1268(8) 0.050(2) Uani 1 1 d . . .
H38 H 0.0891 0.2375 0.0719 0.060 Uiso 1 1 calc R . .
Al1 Al 0.4125(2) 0.25013(18) 0.64754(18) 0.0282(5) Uani 1 1 d . . .
O3 O 0.2429(4) 0.2343(4) 0.5871(4) 0.0297(12) Uani 1 1 d . . .
O4 O 0.4229(5) 0.3651(4) 0.7432(4) 0.0319(13) Uani 1 1 d . . .
C39 C 0.0478(8) 0.2597(7) 0.5455(7) 0.044(2) Uani 1 1 d . . .
H39A H 0.0287 0.2739 0.4714 0.067 Uiso 1 1 calc R . .
H39B H 0.0055 0.2987 0.5799 0.067 Uiso 1 1 calc R . .
H39C H 0.0237 0.1861 0.5428 0.067 Uiso 1 1 calc R . .
C40 C 0.1774(7) 0.2906(6) 0.6096(7) 0.035(2) Uani 1 1 d . . .
C41 C 0.2238(8) 0.3793(6) 0.6890(7) 0.037(2) Uani 1 1 d . . .
H41 H 0.1700 0.4193 0.7003 0.045 Uiso 1 1 calc R . .
C42 C 0.3408(7) 0.4113(6) 0.7506(6) 0.0324(19) Uani 1 1 d . . .
C43 C 0.3829(8) 0.5064(7) 0.8335(7) 0.045(2) Uani 1 1 d . . .
H43A H 0.4177 0.4886 0.9063 0.067 Uiso 1 1 calc R . .
H43B H 0.3159 0.5405 0.8281 0.067 Uiso 1 1 calc R . .
H43C H 0.4427 0.5528 0.8208 0.067 Uiso 1 1 calc R . .
O1M O 0.7409(7) 0.3587(10) 0.8800(6) 0.106(3) Uani 1 1 d DU . .
H1M H 0.6882 0.3359 0.8177 0.159 Uiso 1 1 calc R . .
C1M C 0.6925(11) 0.4008(11) 0.9433(9) 0.096(4) Uani 1 1 d DU . .
H1M1 H 0.7548 0.4454 1.0071 0.144 Uiso 1 1 calc R . .
H1M2 H 0.6514 0.3465 0.9670 0.144 Uiso 1 1 calc R . .
H1M3 H 0.6358 0.4414 0.9025 0.144 Uiso 1 1 calc R . .
O2M O 0.9490(10) 0.3321(7) 0.8725(9) 0.099(3) Uani 1 1 d DU . .
H2M H 0.8945 0.3413 0.8933 0.148 Uiso 1 1 calc R . .
C2M C 1.0108(13) 0.4233(10) 0.8746(13) 0.107(4) Uani 1 1 d DU . .
H2M1 H 1.0613 0.4542 0.9500 0.161 Uiso 1 1 calc R . .
H2M2 H 0.9559 0.4687 0.8417 0.161 Uiso 1 1 calc R . .
H2M3 H 1.0603 0.4136 0.8335 0.161 Uiso 1 1 calc R . .


_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 O1 2.017(5) . ?
Pd1 O20 2.087(5) . ?
Pd1 P1 2.224(2) . ?
Pd1 P2 2.230(2) . ?
Pd1 Al1 3.069(2) . ?
O1 C1 1.346(9) . ?
O1 Al1 1.920(5) . ?
C1 C6 1.369(11) . ?
C1 C2 1.393(10) . ?
C2 O2 1.329(9) . ?
C2 C3 1.369(11) . ?
O2 Al1 1.834(5) . ?
C3 C4 1.381(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.506(10) . ?
C7 P1 1.817(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
P1 C14 1.784(8) . ?
P1 C8 1.799(7) . ?
C8 C9 1.380(11) . ?
C8 C13 1.389(11) . ?
C9 C10 1.379(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.364(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.365(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.374(11) . ?
C14 C19 1.387(11) . ?
C15 C16 1.382(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.349(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.361(11) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
O20 C20 1.355(9) . ?
O20 Al1 1.964(5) . ?
C20 C25 1.369(11) . ?
C20 C21 1.386(11) . ?
C21 O21 1.350(9) . ?
C21 C22 1.390(11) . ?
O21 Al1 1.862(5) . ?
C22 C23 1.389(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.496(11) . ?
C26 P2 1.832(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
P2 C27 1.801(8) . ?
P2 C33 1.803(8) . ?
C27 C28 1.381(11) . ?
C27 C32 1.401(11) . ?
C28 C29 1.387(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.337(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(12) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.350(13) . ?
C33 C38 1.403(12) . ?
C34 C35 1.369(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.340(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(14) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
Al1 O4 1.851(6) . ?
Al1 O3 1.920(5) . ?
O3 C40 1.268(9) . ?
O4 C42 1.283(9) . ?
C39 C40 1.484(12) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.402(12) . ?
C41 C42 1.354(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.489(12) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O1M C1M 1.330(11) . ?
O1M H1M 0.8400 . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
O2M C2M 1.342(11) . ?
O2M H2M 0.8400 . ?
C2M H2M1 0.9800 . ?
C2M H2M2 0.9800 . ?
C2M H2M3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pd1 O20 75.11(19) . . ?
O1 Pd1 P1 90.91(15) . . ?
O20 Pd1 P1 164.33(14) . . ?
O1 Pd1 P2 162.12(15) . . ?
O20 Pd1 P2 88.59(14) . . ?
P1 Pd1 P2 106.10(8) . . ?
O1 Pd1 Al1 37.67(14) . . ?
O20 Pd1 Al1 39.28(14) . . ?
P1 Pd1 Al1 125.35(7) . . ?
P2 Pd1 Al1 127.54(7) . . ?
C1 O1 Al1 111.7(4) . . ?
C1 O1 Pd1 133.3(4) . . ?
Al1 O1 Pd1 102.4(2) . . ?
O1 C1 C6 122.0(7) . . ?
O1 C1 C2 112.5(7) . . ?
C6 C1 C2 125.4(7) . . ?
O2 C2 C3 126.5(7) . . ?
O2 C2 C1 116.6(7) . . ?
C3 C2 C1 116.8(8) . . ?
C2 O2 Al1 113.1(4) . . ?
C2 C3 C4 120.8(7) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.9(7) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.4(8) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 115.6(7) . . ?
C1 C6 C7 122.4(7) . . ?
C5 C6 C7 121.8(7) . . ?
C6 C7 P1 115.0(5) . . ?
C6 C7 H7A 108.5 . . ?
P1 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
P1 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C14 P1 C8 103.2(3) . . ?
C14 P1 C7 104.1(4) . . ?
C8 P1 C7 106.9(4) . . ?
C14 P1 Pd1 112.0(3) . . ?
C8 P1 Pd1 122.0(3) . . ?
C7 P1 Pd1 107.2(3) . . ?
C9 C8 C13 119.0(7) . . ?
C9 C8 P1 122.1(6) . . ?
C13 C8 P1 118.9(6) . . ?
C10 C9 C8 119.4(7) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 120.9(8) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.0(8) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.0(8) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.8(8) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C15 C14 C19 118.2(8) . . ?
C15 C14 P1 123.1(6) . . ?
C19 C14 P1 118.6(6) . . ?
C14 C15 C16 121.1(8) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 119.6(8) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.7(8) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.4(8) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C14 121.1(8) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C20 O20 Al1 110.0(4) . . ?
C20 O20 Pd1 103.4(4) . . ?
Al1 O20 Pd1 98.4(2) . . ?
O20 C20 C25 120.2(7) . . ?
O20 C20 C21 115.8(6) . . ?
C25 C20 C21 124.0(7) . . ?
O21 C21 C20 116.4(7) . . ?
O21 C21 C22 125.0(7) . . ?
C20 C21 C22 118.6(7) . . ?
C21 O21 Al1 113.2(4) . . ?
C23 C22 C21 117.9(8) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C24 C23 C22 122.7(8) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C25 119.3(7) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C20 C25 C24 117.6(7) . . ?
C20 C25 C26 117.4(7) . . ?
C24 C25 C26 125.0(7) . . ?
C25 C26 P2 114.4(5) . . ?
C25 C26 H26A 108.7 . . ?
P2 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
P2 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C27 P2 C33 109.8(4) . . ?
C27 P2 C26 103.3(4) . . ?
C33 P2 C26 107.0(4) . . ?
C27 P2 Pd1 122.7(3) . . ?
C33 P2 Pd1 108.7(3) . . ?
C26 P2 Pd1 104.1(2) . . ?
C28 C27 C32 120.3(7) . . ?
C28 C27 P2 119.4(6) . . ?
C32 C27 P2 119.8(6) . . ?
C27 C28 C29 119.0(8) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 120.3(8) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 120.6(8) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 121.6(8) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C27 118.0(8) . . ?
C31 C32 H32 121.0 . . ?
C27 C32 H32 121.0 . . ?
C34 C33 C38 119.2(8) . . ?
C34 C33 P2 117.3(7) . . ?
C38 C33 P2 122.7(7) . . ?
C33 C34 C35 121.7(10) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C36 C35 C34 120.2(11) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.4(10) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 119.5(10) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C37 C38 C33 118.8(10) . . ?
C37 C38 H38 120.6 . . ?
C33 C38 H38 120.6 . . ?
O2 Al1 O4 97.0(2) . . ?
O2 Al1 O21 99.7(2) . . ?
O4 Al1 O21 89.2(2) . . ?
O2 Al1 O3 93.1(2) . . ?
O4 Al1 O3 90.1(2) . . ?
O21 Al1 O3 167.2(2) . . ?
O2 Al1 O1 83.7(2) . . ?
O4 Al1 O1 177.7(3) . . ?
O21 Al1 O1 92.9(2) . . ?
O3 Al1 O1 87.7(2) . . ?
O2 Al1 O20 163.5(3) . . ?
O4 Al1 O20 98.9(2) . . ?
O21 Al1 O20 84.6(2) . . ?
O3 Al1 O20 82.9(2) . . ?
O1 Al1 O20 80.2(2) . . ?
O2 Al1 Pd1 121.27(19) . . ?
O4 Al1 Pd1 138.62(19) . . ?
O21 Al1 Pd1 98.35(17) . . ?
O3 Al1 Pd1 74.04(16) . . ?
O1 Al1 Pd1 39.93(14) . . ?
O20 Al1 Pd1 42.28(15) . . ?
C40 O3 Al1 129.4(5) . . ?
C42 O4 Al1 129.7(5) . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 C40 C41 122.3(7) . . ?
O3 C40 C39 116.8(8) . . ?
C41 C40 C39 120.9(7) . . ?
C42 C41 C40 123.8(8) . . ?
C42 C41 H41 118.1 . . ?
C40 C41 H41 118.1 . . ?
O4 C42 C41 124.6(8) . . ?
O4 C42 C43 115.0(7) . . ?
C41 C42 C43 120.4(8) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C1M O1M H1M 109.5 . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
C2M O2M H2M 109.5 . . ?
O2M C2M H2M1 109.5 . . ?
O2M C2M H2M2 109.5 . . ?
H2M1 C2M H2M2 109.5 . . ?
O2M C2M H2M3 109.5 . . ?
H2M1 C2M H2M3 109.5 . . ?
H2M2 C2M H2M3 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
O20 Pd1 O1 C1 151.6(6) . . . . ?
P1 Pd1 O1 C1 -21.2(6) . . . . ?
P2 Pd1 O1 C1 176.4(5) . . . . ?
Al1 Pd1 O1 C1 136.7(7) . . . . ?
O20 Pd1 O1 Al1 14.9(2) . . . . ?
P1 Pd1 O1 Al1 -157.9(2) . . . . ?
P2 Pd1 O1 Al1 39.8(6) . . . . ?
Al1 O1 C1 C6 171.6(6) . . . . ?
Pd1 O1 C1 C6 37.8(10) . . . . ?
Al1 O1 C1 C2 -11.2(7) . . . . ?
Pd1 O1 C1 C2 -145.0(5) . . . . ?
O1 C1 C2 O2 1.0(9) . . . . ?
C6 C1 C2 O2 178.0(7) . . . . ?
O1 C1 C2 C3 -176.5(6) . . . . ?
C6 C1 C2 C3 0.6(11) . . . . ?
C3 C2 O2 Al1 -172.5(6) . . . . ?
C1 C2 O2 Al1 10.4(8) . . . . ?
O2 C2 C3 C4 -179.3(7) . . . . ?
C1 C2 C3 C4 -2.2(11) . . . . ?
C2 C3 C4 C5 1.8(12) . . . . ?
C3 C4 C5 C6 0.4(12) . . . . ?
O1 C1 C6 C5 178.2(6) . . . . ?
C2 C1 C6 C5 1.4(11) . . . . ?
O1 C1 C6 C7 2.9(11) . . . . ?
C2 C1 C6 C7 -173.8(7) . . . . ?
C4 C5 C6 C1 -1.9(11) . . . . ?
C4 C5 C6 C7 173.4(7) . . . . ?
C1 C6 C7 P1 -51.0(9) . . . . ?
C5 C6 C7 P1 134.0(7) . . . . ?
C6 C7 P1 C14 -63.8(7) . . . . ?
C6 C7 P1 C8 -172.6(6) . . . . ?
C6 C7 P1 Pd1 55.0(6) . . . . ?
O1 Pd1 P1 C14 92.4(3) . . . . ?
O20 Pd1 P1 C14 65.9(6) . . . . ?
P2 Pd1 P1 C14 -93.2(3) . . . . ?
Al1 Pd1 P1 C14 76.0(3) . . . . ?
O1 Pd1 P1 C8 -144.7(3) . . . . ?
O20 Pd1 P1 C8 -171.2(6) . . . . ?
P2 Pd1 P1 C8 29.7(3) . . . . ?
Al1 Pd1 P1 C8 -161.1(3) . . . . ?
O1 Pd1 P1 C7 -21.2(3) . . . . ?
O20 Pd1 P1 C7 -47.7(6) . . . . ?
P2 Pd1 P1 C7 153.2(3) . . . . ?
Al1 Pd1 P1 C7 -37.6(3) . . . . ?
C14 P1 C8 C9 -128.9(7) . . . . ?
C7 P1 C8 C9 -19.5(8) . . . . ?
Pd1 P1 C8 C9 104.2(7) . . . . ?
C14 P1 C8 C13 54.3(7) . . . . ?
C7 P1 C8 C13 163.7(6) . . . . ?
Pd1 P1 C8 C13 -72.6(7) . . . . ?
C13 C8 C9 C10 -0.4(12) . . . . ?
P1 C8 C9 C10 -177.2(6) . . . . ?
C8 C9 C10 C11 -0.1(13) . . . . ?
C9 C10 C11 C12 0.5(14) . . . . ?
C10 C11 C12 C13 -0.3(14) . . . . ?
C11 C12 C13 C8 -0.2(13) . . . . ?
C9 C8 C13 C12 0.5(12) . . . . ?
P1 C8 C13 C12 177.5(6) . . . . ?
C8 P1 C14 C15 -138.4(7) . . . . ?
C7 P1 C14 C15 110.1(7) . . . . ?
Pd1 P1 C14 C15 -5.5(7) . . . . ?
C8 P1 C14 C19 44.8(7) . . . . ?
C7 P1 C14 C19 -66.7(6) . . . . ?
Pd1 P1 C14 C19 177.8(5) . . . . ?
C19 C14 C15 C16 -0.4(12) . . . . ?
P1 C14 C15 C16 -177.2(7) . . . . ?
C14 C15 C16 C17 0.4(14) . . . . ?
C15 C16 C17 C18 -0.3(14) . . . . ?
C16 C17 C18 C19 0.2(13) . . . . ?
C17 C18 C19 C14 -0.3(12) . . . . ?
C15 C14 C19 C18 0.4(11) . . . . ?
P1 C14 C19 C18 177.3(6) . . . . ?
O1 Pd1 O20 C20 98.6(4) . . . . ?
P1 Pd1 O20 C20 126.1(6) . . . . ?
P2 Pd1 O20 C20 -74.0(4) . . . . ?
Al1 Pd1 O20 C20 113.0(5) . . . . ?
O1 Pd1 O20 Al1 -14.4(2) . . . . ?
P1 Pd1 O20 Al1 13.1(7) . . . . ?
P2 Pd1 O20 Al1 173.00(19) . . . . ?
Al1 O20 C20 C25 177.4(6) . . . . ?
Pd1 O20 C20 C25 73.1(7) . . . . ?
Al1 O20 C20 C21 -1.5(8) . . . . ?
Pd1 O20 C20 C21 -105.8(6) . . . . ?
O20 C20 C21 O21 1.2(10) . . . . ?
C25 C20 C21 O21 -177.6(7) . . . . ?
O20 C20 C21 C22 179.2(6) . . . . ?
C25 C20 C21 C22 0.3(12) . . . . ?
C20 C21 O21 Al1 -0.3(8) . . . . ?
C22 C21 O21 Al1 -178.1(6) . . . . ?
O21 C21 C22 C23 178.1(7) . . . . ?
C20 C21 C22 C23 0.4(11) . . . . ?
C21 C22 C23 C24 -1.3(12) . . . . ?
C22 C23 C24 C25 1.5(12) . . . . ?
O20 C20 C25 C24 -178.9(7) . . . . ?
C21 C20 C25 C24 -0.1(12) . . . . ?
O20 C20 C25 C26 1.3(11) . . . . ?
C21 C20 C25 C26 -179.9(7) . . . . ?
C23 C24 C25 C20 -0.8(11) . . . . ?
C23 C24 C25 C26 179.0(7) . . . . ?
C20 C25 C26 P2 -61.0(8) . . . . ?
C24 C25 C26 P2 119.3(7) . . . . ?
C25 C26 P2 C27 -96.7(6) . . . . ?
C25 C26 P2 C33 147.5(6) . . . . ?
C25 C26 P2 Pd1 32.5(6) . . . . ?
O1 Pd1 P2 C27 114.4(6) . . . . ?
O20 Pd1 P2 C27 138.3(3) . . . . ?
P1 Pd1 P2 C27 -47.2(3) . . . . ?
Al1 Pd1 P2 C27 143.9(3) . . . . ?
O1 Pd1 P2 C33 -115.7(6) . . . . ?
O20 Pd1 P2 C33 -91.7(3) . . . . ?
P1 Pd1 P2 C33 82.7(3) . . . . ?
Al1 Pd1 P2 C33 -86.1(3) . . . . ?
O1 Pd1 P2 C26 -1.9(6) . . . . ?
O20 Pd1 P2 C26 22.1(3) . . . . ?
P1 Pd1 P2 C26 -163.4(3) . . . . ?
Al1 Pd1 P2 C26 27.7(3) . . . . ?
C33 P2 C27 C28 -150.4(7) . . . . ?
C26 P2 C27 C28 95.8(7) . . . . ?
Pd1 P2 C27 C28 -20.9(8) . . . . ?
C33 P2 C27 C32 37.9(8) . . . . ?
C26 P2 C27 C32 -76.0(7) . . . . ?
Pd1 P2 C27 C32 167.4(5) . . . . ?
C32 C27 C28 C29 -3.9(12) . . . . ?
P2 C27 C28 C29 -175.6(6) . . . . ?
C27 C28 C29 C30 1.7(13) . . . . ?
C28 C29 C30 C31 0.5(13) . . . . ?
C29 C30 C31 C32 -0.4(14) . . . . ?
C30 C31 C32 C27 -1.8(13) . . . . ?
C28 C27 C32 C31 3.9(12) . . . . ?
P2 C27 C32 C31 175.6(7) . . . . ?
C27 P2 C33 C34 -167.7(7) . . . . ?
C26 P2 C33 C34 -56.2(8) . . . . ?
Pd1 P2 C33 C34 55.6(8) . . . . ?
C27 P2 C33 C38 22.8(8) . . . . ?
C26 P2 C33 C38 134.2(7) . . . . ?
Pd1 P2 C33 C38 -113.9(7) . . . . ?
C38 C33 C34 C35 -3.2(14) . . . . ?
P2 C33 C34 C35 -173.1(8) . . . . ?
C33 C34 C35 C36 2.4(16) . . . . ?
C34 C35 C36 C37 -2.0(18) . . . . ?
C35 C36 C37 C38 2.5(17) . . . . ?
C36 C37 C38 C33 -3.2(15) . . . . ?
C34 C33 C38 C37 3.5(13) . . . . ?
P2 C33 C38 C37 172.9(7) . . . . ?
C2 O2 Al1 O4 164.8(5) . . . . ?
C2 O2 Al1 O21 -104.8(5) . . . . ?
C2 O2 Al1 O3 74.4(5) . . . . ?
C2 O2 Al1 O1 -13.0(5) . . . . ?
C2 O2 Al1 O20 -1.0(11) . . . . ?
C2 O2 Al1 Pd1 1.2(5) . . . . ?
C21 O21 Al1 O2 163.5(5) . . . . ?
C21 O21 Al1 O4 -99.5(5) . . . . ?
C21 O21 Al1 O3 -12.9(14) . . . . ?
C21 O21 Al1 O1 79.4(5) . . . . ?
C21 O21 Al1 O20 -0.5(5) . . . . ?
C21 O21 Al1 Pd1 39.6(5) . . . . ?
C1 O1 Al1 O2 13.5(5) . . . . ?
Pd1 O1 Al1 O2 161.0(3) . . . . ?
C1 O1 Al1 O4 -95(6) . . . . ?
Pd1 O1 Al1 O4 52(7) . . . . ?
C1 O1 Al1 O21 112.9(5) . . . . ?
Pd1 O1 Al1 O21 -99.6(2) . . . . ?
C1 O1 Al1 O3 -79.9(5) . . . . ?
Pd1 O1 Al1 O3 67.6(2) . . . . ?
C1 O1 Al1 O20 -163.1(5) . . . . ?
Pd1 O1 Al1 O20 -15.6(2) . . . . ?
C1 O1 Al1 Pd1 -147.5(6) . . . . ?
C20 O20 Al1 O2 -104.9(9) . . . . ?
Pd1 O20 Al1 O2 2.8(10) . . . . ?
C20 O20 Al1 O4 89.4(5) . . . . ?
Pd1 O20 Al1 O4 -163.0(2) . . . . ?
C20 O20 Al1 O21 1.1(5) . . . . ?
Pd1 O20 Al1 O21 108.7(2) . . . . ?
C20 O20 Al1 O3 178.3(5) . . . . ?
Pd1 O20 Al1 O3 -74.0(2) . . . . ?
C20 O20 Al1 O1 -92.8(5) . . . . ?
Pd1 O20 Al1 O1 14.9(2) . . . . ?
C20 O20 Al1 Pd1 -107.6(5) . . . . ?
O1 Pd1 Al1 O2 -22.3(3) . . . . ?
O20 Pd1 Al1 O2 -179.1(3) . . . . ?
P1 Pd1 Al1 O2 5.2(2) . . . . ?
P2 Pd1 Al1 O2 172.1(2) . . . . ?
O1 Pd1 Al1 O4 -177.3(4) . . . . ?
O20 Pd1 Al1 O4 25.9(3) . . . . ?
P1 Pd1 Al1 O4 -149.8(3) . . . . ?
P2 Pd1 Al1 O4 17.1(3) . . . . ?
O1 Pd1 Al1 O21 84.4(3) . . . . ?
O20 Pd1 Al1 O21 -72.4(3) . . . . ?
P1 Pd1 Al1 O21 111.93(18) . . . . ?
P2 Pd1 Al1 O21 -81.21(19) . . . . ?
O1 Pd1 Al1 O3 -106.1(3) . . . . ?
O20 Pd1 Al1 O3 97.1(3) . . . . ?
P1 Pd1 Al1 O3 -78.60(19) . . . . ?
P2 Pd1 Al1 O3 88.26(19) . . . . ?
O20 Pd1 Al1 O1 -156.8(3) . . . . ?
P1 Pd1 Al1 O1 27.5(3) . . . . ?
P2 Pd1 Al1 O1 -165.7(2) . . . . ?
O1 Pd1 Al1 O20 156.8(3) . . . . ?
P1 Pd1 Al1 O20 -175.7(2) . . . . ?
P2 Pd1 Al1 O20 -8.8(2) . . . . ?
O2 Al1 O3 C40 99.9(6) . . . . ?
O4 Al1 O3 C40 2.8(6) . . . . ?
O21 Al1 O3 C40 -83.7(13) . . . . ?
O1 Al1 O3 C40 -176.5(6) . . . . ?
O20 Al1 O3 C40 -96.1(6) . . . . ?
Pd1 Al1 O3 C40 -138.4(6) . . . . ?
O2 Al1 O4 C42 -97.4(6) . . . . ?
O21 Al1 O4 C42 163.0(6) . . . . ?
O3 Al1 O4 C42 -4.3(6) . . . . ?
O1 Al1 O4 C42 11(7) . . . . ?
O20 Al1 O4 C42 78.6(6) . . . . ?
Pd1 Al1 O4 C42 61.2(7) . . . . ?
Al1 O3 C40 C41 -0.5(11) . . . . ?
Al1 O3 C40 C39 178.0(5) . . . . ?
O3 C40 C41 C42 -2.0(13) . . . . ?
C39 C40 C41 C42 179.6(8) . . . . ?
Al1 O4 C42 C41 3.4(11) . . . . ?
Al1 O4 C42 C43 -176.2(5) . . . . ?
C40 C41 C42 O4 0.6(13) . . . . ?
C40 C41 C42 C43 -179.9(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1M H1M O21 0.84 1.81 2.652(9) 179.3 .
O2M H2M O1M 0.84 1.89 2.685(13) 157.2 .
C7 H7B O1 0.99 2.56 3.401(9) 143.2 2_656
C9 H9 O2 0.95 2.57 3.306(10) 134.9 2_656
C19 H19 O2M 0.95 2.39 3.157(12) 137.3 2_656
C30 H30 O2 0.95 2.48 3.392(10) 159.9 1_554

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.132


# start Validation Reply Form
_vrf_PLAT910_dg127_hy            
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....         11 Why ? 
RESPONSE: cutoff at theta(min) = 3 deg.
;
_database_code_depnum_ccdc_archive 'CCDC 990578'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_dg128_sq_compound_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Tris-(mu-((diphenylphosphino)methyl)benzene-1,2-bis(olato)-(mu-((diphenylpho
sphino)methyl)-6-hydroxyphenolato)-aluminium(III)-dipalladium(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H61 Al O8 P4 Pd2, 2(C H2 Cl2)'
_chemical_formula_sum            'C78 H65 Al Cl4 O8 P4 Pd2'
_chemical_formula_weight         1635.76

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'

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

_cell_length_a                   22.608(2)
_cell_length_b                   13.568(1)
_cell_length_c                   13.497(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.15(1)
_cell_angle_gamma                90.00
_cell_volume                     3716.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    281
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       plates
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1660
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7985
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 dx = 35 mm, 320 sec./deg., 2 deg., 5 sets, 229 frames 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 2 deg.'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6509
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1912
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6509
_reflns_number_gt                4126
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Collect
_computing_cell_refinement       EVALCCD
_computing_data_reduction        EVALCCD
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 SQUEEZE: The SQUEEZE procedure takes care of the contribution of (heavily) 
 disordered solvent to the calculated structure factors by back-Fourier 
 transformation of the continuous density found in a masked region of the 
 difference map. The masked region is defined as the solvent accessible 
 region left by the ordered part of the structure. 

 Refinement with the listed atoms show resudual electron density due to
 heavily disordered dichloromethane which could not be refined with
 split atoms. Therefore the option "SQUEEZE" of the program package PLATON
 (Spek, A.L. (2009). Acta Cryst. D65, 148-155.) was used to create a hkl
 file taking into account the residual electron density in the void areas.
 Therefore the atoms list and unit card do not agree.

 The H(O2) is only half occupied (due to electroneutrality) and the 
 crystallogrphic Ci-symmetry.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0586P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.10(5)
_refine_ls_number_reflns         6509
_refine_ls_number_parameters     412
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.947
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.60952(3) 0.36633(5) 0.70779(6) 0.0244(2) Uani 1 1 d . . .
Al1 Al 0.5000 0.2540(3) 0.5000 0.0317(11) Uani 1 2 d S . .
O1 O 0.5095(3) 0.3715(7) 0.6124(5) 0.0320(15) Uani 1 1 d . . .
C1 C 0.4725(4) 0.4371(7) 0.6361(8) 0.024(2) Uani 1 1 d . . .
C2 C 0.4186(5) 0.4042(8) 0.6533(10) 0.030(3) Uani 1 1 d . . .
O2 O 0.4044(4) 0.3062(5) 0.6503(8) 0.038(2) Uani 1 1 d . . .
H2 H 0.4298 0.2740 0.6319 0.057 Uiso 0.50 1 calc PR . .
C3 C 0.3803(5) 0.4701(7) 0.6756(9) 0.030(3) Uani 1 1 d . . .
H3 H 0.3446 0.4471 0.6886 0.036 Uiso 1 1 calc R . .
C4 C 0.3930(5) 0.5684(8) 0.6793(8) 0.035(3) Uani 1 1 d . . .
H4 H 0.3658 0.6140 0.6934 0.042 Uiso 1 1 calc R . .
C5 C 0.4443(4) 0.6007(7) 0.6628(8) 0.028(2) Uani 1 1 d . . .
H5 H 0.4522 0.6696 0.6657 0.034 Uiso 1 1 calc R . .
C6 C 0.4855(5) 0.5397(7) 0.6420(9) 0.028(2) Uani 1 1 d . . .
C7 C 0.5446(4) 0.5746(7) 0.6334(8) 0.024(2) Uani 1 1 d . . .
H7A H 0.5458 0.6475 0.6360 0.028 Uiso 1 1 calc R . .
H7B H 0.5424 0.5538 0.5616 0.028 Uiso 1 1 calc R . .
P1 P 0.61968(12) 0.52607(18) 0.7450(2) 0.0245(6) Uani 1 1 d . . .
C8 C 0.6143(4) 0.5681(7) 0.8670(8) 0.024(2) Uani 1 1 d . . .
C9 C 0.6059(5) 0.6677(7) 0.8810(9) 0.034(3) Uani 1 1 d . . .
H9 H 0.6096 0.7143 0.8314 0.041 Uiso 1 1 calc R . .
C10 C 0.5926(5) 0.6993(8) 0.9632(9) 0.036(3) Uani 1 1 d . . .
H10 H 0.5882 0.7679 0.9725 0.043 Uiso 1 1 calc R . .
C11 C 0.5851(5) 0.6330(8) 1.0343(9) 0.035(3) Uani 1 1 d . . .
H11 H 0.5749 0.6545 1.0919 0.043 Uiso 1 1 calc R . .
C12 C 0.5928(5) 0.5381(11) 1.0194(10) 0.056(4) Uani 1 1 d . . .
H12 H 0.5895 0.4925 1.0702 0.067 Uiso 1 1 calc R . .
C13 C 0.6055(5) 0.5002(7) 0.9334(9) 0.034(3) Uani 1 1 d . . .
H13 H 0.6077 0.4314 0.9225 0.041 Uiso 1 1 calc R . .
C14 C 0.6848(6) 0.5869(9) 0.7328(11) 0.032(3) Uani 1 1 d . . .
C15 C 0.6879(5) 0.5869(7) 0.6353(10) 0.030(3) Uani 1 1 d . . .
H15 H 0.6542 0.5544 0.5739 0.035 Uiso 1 1 calc R . .
C16 C 0.7380(6) 0.6324(8) 0.6221(11) 0.042(3) Uani 1 1 d . . .
H16 H 0.7374 0.6338 0.5513 0.050 Uiso 1 1 calc R . .
C17 C 0.7897(6) 0.6764(7) 0.7110(12) 0.047(3) Uani 1 1 d . . .
H17 H 0.8258 0.7049 0.7030 0.057 Uiso 1 1 calc R . .
C18 C 0.7874(5) 0.6776(8) 0.8058(12) 0.050(3) Uani 1 1 d . . .
H18 H 0.8216 0.7102 0.8662 0.060 Uiso 1 1 calc R . .
C19 C 0.7369(5) 0.6328(8) 0.8222(11) 0.049(3) Uani 1 1 d . . .
H19 H 0.7376 0.6335 0.8931 0.058 Uiso 1 1 calc R . .
O20 O 0.5874(3) 0.2304(4) 0.6436(6) 0.0309(18) Uani 1 1 d . . .
C20 C 0.6304(5) 0.1700(7) 0.6283(9) 0.026(2) Uani 1 1 d . . .
C21 C 0.6091(4) 0.1342(7) 0.5207(8) 0.024(2) Uani 1 1 d . . .
O21 O 0.5515(3) 0.1688(4) 0.4426(6) 0.0287(16) Uani 1 1 d . . .
C22 C 0.6500(4) 0.0698(7) 0.5011(8) 0.026(2) Uani 1 1 d . . .
H22 H 0.6364 0.0442 0.4287 0.032 Uiso 1 1 calc R . .
C23 C 0.7086(5) 0.0422(7) 0.5812(8) 0.029(3) Uani 1 1 d . . .
H23 H 0.7351 -0.0039 0.5659 0.035 Uiso 1 1 calc R . .
C24 C 0.7306(5) 0.0812(7) 0.6871(9) 0.029(3) Uani 1 1 d . . .
H24 H 0.7732 0.0643 0.7420 0.035 Uiso 1 1 calc R . .
C25 C 0.6914(5) 0.1444(8) 0.7143(9) 0.020(3) Uani 1 1 d . . .
C26 C 0.7129(5) 0.1953(7) 0.8208(9) 0.028(2) Uani 1 1 d . . .
H26A H 0.7572 0.1717 0.8729 0.034 Uiso 1 1 calc R . .
H26B H 0.6820 0.1804 0.8528 0.034 Uiso 1 1 calc R . .
P2 P 0.71527(12) 0.32741(17) 0.8012(2) 0.0258(6) Uani 1 1 d . . .
C27 C 0.7611(4) 0.3403(6) 0.7216(9) 0.028(3) Uani 1 1 d . . .
C28 C 0.8288(4) 0.3303(6) 0.7683(8) 0.026(2) Uani 1 1 d . . .
H28 H 0.8531 0.3272 0.8463 0.031 Uiso 1 1 calc R . .
C29 C 0.8615(5) 0.3246(7) 0.7033(10) 0.038(3) Uani 1 1 d . . .
H29 H 0.9082 0.3193 0.7366 0.046 Uiso 1 1 calc R . .
C30 C 0.8261(6) 0.3265(7) 0.5885(11) 0.043(3) Uani 1 1 d . . .
H30 H 0.8482 0.3219 0.5429 0.051 Uiso 1 1 calc R . .
C31 C 0.7575(5) 0.3355(6) 0.5419(9) 0.033(3) Uani 1 1 d . . .
H31 H 0.7329 0.3363 0.4638 0.040 Uiso 1 1 calc R . .
C32 C 0.7254(4) 0.3429(6) 0.6058(9) 0.029(3) Uani 1 1 d . . .
H32 H 0.6788 0.3499 0.5726 0.034 Uiso 1 1 calc R . .
C33 C 0.7619(4) 0.3790(9) 0.9352(8) 0.030(3) Uani 1 1 d . . .
C34 C 0.7470(5) 0.3489(8) 1.0177(8) 0.035(3) Uani 1 1 d . . .
H34 H 0.7125 0.3028 1.0033 0.042 Uiso 1 1 calc R . .
C35 C 0.7829(5) 0.3867(8) 1.1237(11) 0.051(4) Uani 1 1 d . . .
H35 H 0.7737 0.3665 1.1829 0.061 Uiso 1 1 calc R . .
C36 C 0.8323(6) 0.4545(9) 1.1407(12) 0.058(4) Uani 1 1 d . . .
H36 H 0.8561 0.4811 1.2126 0.070 Uiso 1 1 calc R . .
C37 C 0.8483(6) 0.4844(10) 1.0613(14) 0.062(4) Uani 1 1 d . . .
H37 H 0.8833 0.5296 1.0758 0.075 Uiso 1 1 calc R . .
C38 C 0.8119(5) 0.4468(9) 0.9585(12) 0.051(3) Uani 1 1 d . . .
H38 H 0.8213 0.4683 0.9000 0.061 Uiso 1 1 calc R . .


_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 O20 2.005(6) . ?
Pd1 O1 2.052(5) . ?
Pd1 P1 2.214(3) . ?
Pd1 P2 2.220(3) . ?
Al1 O21 2.021(7) 2_656 ?
Al1 O21 2.021(7) . ?
Al1 O20 2.094(7) . ?
Al1 O20 2.094(6) 2_656 ?
Al1 O1 2.145(8) . ?
Al1 O1 2.145(8) 2_656 ?
O1 C1 1.352(11) . ?
C1 C2 1.410(14) . ?
C1 C6 1.417(12) . ?
C2 O2 1.364(11) . ?
C2 C3 1.368(13) . ?
O2 H2 0.8400 . ?
C3 C4 1.360(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.348(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.365(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.469(13) . ?
C7 P1 1.825(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
P1 C14 1.758(12) . ?
P1 C8 1.797(10) . ?
C8 C13 1.360(14) . ?
C8 C9 1.389(13) . ?
C9 C10 1.342(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.326(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.410(15) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.348(15) . ?
C14 C19 1.406(16) . ?
C15 C16 1.369(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.303(16) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(15) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
O20 C20 1.356(10) . ?
C20 C21 1.399(13) . ?
C20 C25 1.400(14) . ?
C21 O21 1.348(11) . ?
C21 C22 1.382(12) . ?
C22 C23 1.342(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.471(15) . ?
C26 P2 1.816(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
P2 C33 1.787(10) . ?
P2 C27 1.800(10) . ?
C27 C28 1.380(12) . ?
C27 C32 1.409(14) . ?
C28 C29 1.376(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.354(14) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.360(15) . ?
C33 C38 1.382(15) . ?
C34 C35 1.395(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.336(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.363(17) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O20 Pd1 O1 76.3(3) . . ?
O20 Pd1 P1 168.4(2) . . ?
O1 Pd1 P1 94.8(3) . . ?
O20 Pd1 P2 91.60(18) . . ?
O1 Pd1 P2 167.9(3) . . ?
P1 Pd1 P2 97.24(9) . . ?
O21 Al1 O21 110.2(4) 2_656 . ?
O21 Al1 O20 91.5(3) 2_656 . ?
O21 Al1 O20 78.5(3) . . ?
O21 Al1 O20 78.5(3) 2_656 2_656 ?
O21 Al1 O20 91.5(3) . 2_656 ?
O20 Al1 O20 162.4(4) . 2_656 ?
O21 Al1 O1 92.8(3) 2_656 . ?
O21 Al1 O1 143.2(2) . . ?
O20 Al1 O1 72.5(2) . . ?
O20 Al1 O1 121.8(3) 2_656 . ?
O21 Al1 O1 143.2(2) 2_656 2_656 ?
O21 Al1 O1 92.8(3) . 2_656 ?
O20 Al1 O1 121.8(3) . 2_656 ?
O20 Al1 O1 72.5(2) 2_656 2_656 ?
O1 Al1 O1 84.0(5) . 2_656 ?
C1 O1 Pd1 119.9(6) . . ?
C1 O1 Al1 141.0(5) . . ?
Pd1 O1 Al1 99.0(3) . . ?
O1 C1 C2 119.9(9) . . ?
O1 C1 C6 121.7(8) . . ?
C2 C1 C6 118.4(8) . . ?
O2 C2 C3 118.7(11) . . ?
O2 C2 C1 120.9(9) . . ?
C3 C2 C1 120.4(10) . . ?
C2 O2 H2 109.5 . . ?
C4 C3 C2 120.3(10) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.8(9) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 123.5(10) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C1 117.6(9) . . ?
C5 C6 C7 123.2(9) . . ?
C1 C6 C7 119.1(8) . . ?
C6 C7 P1 111.4(7) . . ?
C6 C7 H7A 109.3 . . ?
P1 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
P1 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C14 P1 C8 109.5(5) . . ?
C14 P1 C7 105.5(5) . . ?
C8 P1 C7 103.2(4) . . ?
C14 P1 Pd1 116.5(4) . . ?
C8 P1 Pd1 118.5(3) . . ?
C7 P1 Pd1 101.6(3) . . ?
C13 C8 C9 120.1(9) . . ?
C13 C8 P1 118.5(8) . . ?
C9 C8 P1 120.1(8) . . ?
C10 C9 C8 121.1(10) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.5(11) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 117.7(11) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C11 C12 C13 124.4(12) . . ?
C11 C12 H12 117.8 . . ?
C13 C12 H12 117.8 . . ?
C8 C13 C12 116.0(10) . . ?
C8 C13 H13 122.0 . . ?
C12 C13 H13 122.0 . . ?
C15 C14 C19 117.1(11) . . ?
C15 C14 P1 119.8(9) . . ?
C19 C14 P1 123.1(10) . . ?
C14 C15 C16 121.9(11) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 120.8(12) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 118.1(10) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 C19 122.7(12) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C14 119.4(12) . . ?
C18 C19 H19 120.3 . . ?
C14 C19 H19 120.3 . . ?
C20 O20 Pd1 124.2(5) . . ?
C20 O20 Al1 113.5(6) . . ?
Pd1 O20 Al1 102.3(3) . . ?
O20 C20 C21 115.2(8) . . ?
O20 C20 C25 122.3(9) . . ?
C21 C20 C25 122.5(9) . . ?
O21 C21 C22 124.6(9) . . ?
O21 C21 C20 117.6(8) . . ?
C22 C21 C20 117.7(9) . . ?
C21 O21 Al1 114.8(6) . . ?
C23 C22 C21 121.9(10) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 120.0(9) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 121.6(9) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C20 116.3(10) . . ?
C24 C25 C26 124.9(9) . . ?
C20 C25 C26 118.3(9) . . ?
C25 C26 P2 109.8(7) . . ?
C25 C26 H26A 109.7 . . ?
P2 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
P2 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C33 P2 C27 109.1(4) . . ?
C33 P2 C26 106.3(5) . . ?
C27 P2 C26 104.2(4) . . ?
C33 P2 Pd1 119.3(3) . . ?
C27 P2 Pd1 113.4(3) . . ?
C26 P2 Pd1 102.9(3) . . ?
C28 C27 C32 119.1(9) . . ?
C28 C27 P2 122.2(8) . . ?
C32 C27 P2 117.7(6) . . ?
C29 C28 C27 120.9(10) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 120.0(9) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 118.7(10) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C32 C31 C30 121.3(10) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C27 119.9(9) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C34 C33 C38 119.1(10) . . ?
C34 C33 P2 117.6(8) . . ?
C38 C33 P2 123.3(9) . . ?
C33 C34 C35 119.2(11) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 118.4(13) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C37 C36 C35 123.6(13) . . ?
C37 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
C36 C37 C38 116.5(13) . . ?
C36 C37 H37 121.7 . . ?
C38 C37 H37 121.7 . . ?
C37 C38 C33 123.2(13) . . ?
C37 C38 H38 118.4 . . ?
C33 C38 H38 118.4 . . ?

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
O20 Pd1 O1 C1 155.0(8) . . . . ?
P1 Pd1 O1 C1 -32.6(7) . . . . ?
P2 Pd1 O1 C1 150.1(8) . . . . ?
O20 Pd1 O1 Al1 -23.5(3) . . . . ?
P1 Pd1 O1 Al1 148.9(3) . . . . ?
P2 Pd1 O1 Al1 -28.4(11) . . . . ?
O21 Al1 O1 C1 -64.4(11) 2_656 . . . ?
O21 Al1 O1 C1 165.5(9) . . . . ?
O20 Al1 O1 C1 -155.0(11) . . . . ?
O20 Al1 O1 C1 13.8(12) 2_656 . . . ?
O1 Al1 O1 C1 78.9(10) 2_656 . . . ?
O21 Al1 O1 Pd1 113.5(3) 2_656 . . . ?
O21 Al1 O1 Pd1 -16.5(7) . . . . ?
O20 Al1 O1 Pd1 22.9(3) . . . . ?
O20 Al1 O1 Pd1 -168.3(3) 2_656 . . . ?
O1 Al1 O1 Pd1 -103.2(3) 2_656 . . . ?
Pd1 O1 C1 C2 -125.0(9) . . . . ?
Al1 O1 C1 C2 52.7(15) . . . . ?
Pd1 O1 C1 C6 56.3(12) . . . . ?
Al1 O1 C1 C6 -126.0(10) . . . . ?
O1 C1 C2 O2 2.3(17) . . . . ?
C6 C1 C2 O2 -178.9(11) . . . . ?
O1 C1 C2 C3 -179.0(10) . . . . ?
C6 C1 C2 C3 -0.2(16) . . . . ?
O2 C2 C3 C4 -180.0(11) . . . . ?
C1 C2 C3 C4 1.3(17) . . . . ?
C2 C3 C4 C5 -1.2(16) . . . . ?
C3 C4 C5 C6 0.0(16) . . . . ?
C4 C5 C6 C1 1.0(16) . . . . ?
C4 C5 C6 C7 -174.7(10) . . . . ?
O1 C1 C6 C5 177.8(9) . . . . ?
C2 C1 C6 C5 -0.9(15) . . . . ?
O1 C1 C6 C7 -6.3(14) . . . . ?
C2 C1 C6 C7 175.0(10) . . . . ?
C5 C6 C7 P1 114.3(10) . . . . ?
C1 C6 C7 P1 -61.3(11) . . . . ?
C6 C7 P1 C14 -172.6(7) . . . . ?
C6 C7 P1 C8 -57.7(7) . . . . ?
C6 C7 P1 Pd1 65.5(7) . . . . ?
O20 Pd1 P1 C14 -94.7(12) . . . . ?
O1 Pd1 P1 C14 -134.5(5) . . . . ?
P2 Pd1 P1 C14 45.0(5) . . . . ?
O20 Pd1 P1 C8 131.3(11) . . . . ?
O1 Pd1 P1 C8 91.5(4) . . . . ?
P2 Pd1 P1 C8 -89.1(3) . . . . ?
O20 Pd1 P1 C7 19.2(11) . . . . ?
O1 Pd1 P1 C7 -20.5(4) . . . . ?
P2 Pd1 P1 C7 158.9(3) . . . . ?
C14 P1 C8 C13 -135.7(8) . . . . ?
C7 P1 C8 C13 112.4(8) . . . . ?
Pd1 P1 C8 C13 1.2(9) . . . . ?
C14 P1 C8 C9 57.2(9) . . . . ?
C7 P1 C8 C9 -54.7(8) . . . . ?
Pd1 P1 C8 C9 -165.9(7) . . . . ?
C13 C8 C9 C10 3.7(15) . . . . ?
P1 C8 C9 C10 170.6(8) . . . . ?
C8 C9 C10 C11 -1.8(16) . . . . ?
C9 C10 C11 C12 1.2(16) . . . . ?
C10 C11 C12 C13 -2.5(17) . . . . ?
C9 C8 C13 C12 -4.7(15) . . . . ?
P1 C8 C13 C12 -171.8(8) . . . . ?
C11 C12 C13 C8 4.3(17) . . . . ?
C8 P1 C14 C15 -162.9(9) . . . . ?
C7 P1 C14 C15 -52.5(11) . . . . ?
Pd1 P1 C14 C15 59.2(11) . . . . ?
C8 P1 C14 C19 20.1(11) . . . . ?
C7 P1 C14 C19 130.5(10) . . . . ?
Pd1 P1 C14 C19 -117.8(9) . . . . ?
C19 C14 C15 C16 -2.2(16) . . . . ?
P1 C14 C15 C16 -179.3(8) . . . . ?
C14 C15 C16 C17 3.2(16) . . . . ?
C15 C16 C17 C18 -3.4(16) . . . . ?
C16 C17 C18 C19 2.9(18) . . . . ?
C17 C18 C19 C14 -2.0(18) . . . . ?
C15 C14 C19 C18 1.5(16) . . . . ?
P1 C14 C19 C18 178.6(9) . . . . ?
O1 Pd1 O20 C20 154.3(8) . . . . ?
P1 Pd1 O20 C20 113.3(10) . . . . ?
P2 Pd1 O20 C20 -26.7(8) . . . . ?
O1 Pd1 O20 Al1 24.4(3) . . . . ?
P1 Pd1 O20 Al1 -16.6(12) . . . . ?
P2 Pd1 O20 Al1 -156.6(2) . . . . ?
O21 Al1 O20 C20 107.5(6) 2_656 . . . ?
O21 Al1 O20 C20 -2.9(6) . . . . ?
O20 Al1 O20 C20 53.1(5) 2_656 . . . ?
O1 Al1 O20 C20 -160.0(6) . . . . ?
O1 Al1 O20 C20 -89.0(6) 2_656 . . . ?
O21 Al1 O20 Pd1 -116.2(3) 2_656 . . . ?
O21 Al1 O20 Pd1 133.4(3) . . . . ?
O20 Al1 O20 Pd1 -170.6(3) 2_656 . . . ?
O1 Al1 O20 Pd1 -23.7(3) . . . . ?
O1 Al1 O20 Pd1 47.3(4) 2_656 . . . ?
Pd1 O20 C20 C21 -125.4(8) . . . . ?
Al1 O20 C20 C21 -0.2(10) . . . . ?
Pd1 O20 C20 C25 55.3(12) . . . . ?
Al1 O20 C20 C25 -179.5(7) . . . . ?
O20 C20 C21 O21 5.1(12) . . . . ?
C25 C20 C21 O21 -175.6(9) . . . . ?
O20 C20 C21 C22 -178.0(8) . . . . ?
C25 C20 C21 C22 1.3(14) . . . . ?
C22 C21 O21 Al1 175.7(7) . . . . ?
C20 C21 O21 Al1 -7.6(10) . . . . ?
O21 Al1 O21 C21 -81.7(6) 2_656 . . . ?
O20 Al1 O21 C21 5.6(6) . . . . ?
O20 Al1 O21 C21 -159.9(6) 2_656 . . . ?
O1 Al1 O21 C21 43.8(8) . . . . ?
O1 Al1 O21 C21 127.5(6) 2_656 . . . ?
O21 C21 C22 C23 176.2(9) . . . . ?
C20 C21 C22 C23 -0.5(14) . . . . ?
C21 C22 C23 C24 -2.0(16) . . . . ?
C22 C23 C24 C25 3.8(16) . . . . ?
C23 C24 C25 C20 -2.9(15) . . . . ?
C23 C24 C25 C26 -174.4(10) . . . . ?
O20 C20 C25 C24 179.6(8) . . . . ?
C21 C20 C25 C24 0.4(14) . . . . ?
O20 C20 C25 C26 -8.3(14) . . . . ?
C21 C20 C25 C26 172.4(9) . . . . ?
C24 C25 C26 P2 113.9(10) . . . . ?
C20 C25 C26 P2 -57.5(11) . . . . ?
C25 C26 P2 C33 -164.9(7) . . . . ?
C25 C26 P2 C27 -49.6(8) . . . . ?
C25 C26 P2 Pd1 69.0(7) . . . . ?
O20 Pd1 P2 C33 -144.2(5) . . . . ?
O1 Pd1 P2 C33 -139.5(10) . . . . ?
P1 Pd1 P2 C33 43.2(5) . . . . ?
O20 Pd1 P2 C27 85.0(4) . . . . ?
O1 Pd1 P2 C27 89.8(10) . . . . ?
P1 Pd1 P2 C27 -87.5(3) . . . . ?
O20 Pd1 P2 C26 -26.9(4) . . . . ?
O1 Pd1 P2 C26 -22.1(11) . . . . ?
P1 Pd1 P2 C26 160.6(4) . . . . ?
C33 P2 C27 C28 37.1(9) . . . . ?
C26 P2 C27 C28 -76.2(8) . . . . ?
Pd1 P2 C27 C28 172.7(6) . . . . ?
C33 P2 C27 C32 -154.5(7) . . . . ?
C26 P2 C27 C32 92.2(7) . . . . ?
Pd1 P2 C27 C32 -19.0(7) . . . . ?
C32 C27 C28 C29 1.2(13) . . . . ?
P2 C27 C28 C29 169.4(7) . . . . ?
C27 C28 C29 C30 -1.6(14) . . . . ?
C28 C29 C30 C31 0.7(14) . . . . ?
C29 C30 C31 C32 0.5(14) . . . . ?
C30 C31 C32 C27 -0.9(13) . . . . ?
C28 C27 C32 C31 0.1(12) . . . . ?
P2 C27 C32 C31 -168.7(6) . . . . ?
C27 P2 C33 C34 -158.9(8) . . . . ?
C26 P2 C33 C34 -47.1(10) . . . . ?
Pd1 P2 C33 C34 68.5(10) . . . . ?
C27 P2 C33 C38 20.8(10) . . . . ?
C26 P2 C33 C38 132.6(9) . . . . ?
Pd1 P2 C33 C38 -111.8(8) . . . . ?
C38 C33 C34 C35 -0.5(15) . . . . ?
P2 C33 C34 C35 179.2(8) . . . . ?
C33 C34 C35 C36 0.5(15) . . . . ?
C34 C35 C36 C37 -1.2(17) . . . . ?
C35 C36 C37 C38 1.8(19) . . . . ?
C36 C37 C38 C33 -1.8(18) . . . . ?
C34 C33 C38 C37 1.2(16) . . . . ?
P2 C33 C38 C37 -178.5(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O21 0.84 1.90 2.673(10) 152.6 2_656
O2 H2 O1 0.84 2.34 2.785(9) 113.5 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.113


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.035 0.008 425 87 '2 CH2Cl2'
2 0.000 0.535 -0.014 425 87 '2 CH2Cl2'
_platon_squeeze_details          
;
 4 solvent CH2Cl2 per unit cell
;

# start Validation Reply Form
_vrf_CHEMW03_dg128_sq            
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE:  
 SQUEEZE: The SQUEEZE procedure takes care of the contribution of (heavily) 
 disordered solvent to the calculated structure factors by back-Fourier 
 transformation of the continuous density found in a masked region of the 
 difference map. The masked region is defined as the solvent accessible 
 region left by the ordered part of the structure. 

 Refinement with the listed atoms show resudual electron density due to
 heavily disordered dichloromethane which could not be refined with
 split atoms. Therefore the option "SQUEEZE" of the program package PLATON
 (Spek, A.L. (2009). Acta Cryst. D65, 148-155.) was used to create a hkl
 file taking into account the residual electron density in the void areas.
 Therefore the atoms list and unit card do not agree and given and expected
 molecular weigth differs.
;
_vrf_PLAT051_dg128_sq            
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      18.86 %     
RESPONSE: 
 SQUEEZE: The SQUEEZE procedure takes care of the contribution of (heavily) 
 disordered solvent to the calculated structure factors by back-Fourier 
 transformation of the continuous density found in a masked region of the 
 difference map. The masked region is defined as the solvent accessible 
 region left by the ordered part of the structure. 

 Refinement with the listed atoms show resudual electron density due to
 heavily disordered dichloromethane which could not be refined with
 split atoms. Therefore the option "SQUEEZE" of the program package PLATON
 (Spek, A.L. (2009). Acta Cryst. D65, 148-155.) was used to create a hkl
 file taking into account the residual electron density in the void areas.
 Therefore the atoms list and unit card do not agree and given and expected
 Mu differs.
;
_vrf_PLAT213_dg128_sq            
;
PROBLEM: Atom C23             has ADP max/min Ratio .....       11.7 oblate
RESPONSE: due to the not resolved (probable) disorder of the phenyl groups
 
;
_database_code_depnum_ccdc_archive 'CCDC 990579'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_dg104_hy_compound_7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H60 Cl2 In2 O8 P4 Pd2, 4 (C3 H6 O)'
_chemical_formula_sum            'C88 H84 Cl2 In2 O12 P4 Pd2'
_chemical_formula_weight         1970.77

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.116(1)
_cell_length_b                   19.005(2)
_cell_length_c                   20.826(2)
_cell_angle_alpha                100.09(1)
_cell_angle_beta                 103.19(1)
_cell_angle_gamma                99.94(1)
_cell_volume                     4112.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    109
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8188
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 dx = 40 mm, 200 sec./deg., 1 deg., 5 sets, 492 frames
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 1 deg.'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43026
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         25.03
_reflns_number_total             14483
_reflns_number_gt                8938
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       Collect
_computing_cell_refinement       EVALCCD
_computing_data_reduction        EVALCCD
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 3 of the 4 acetone molecules are disorderd. Use of restraints (SADI) and
 constraints (EADP) for the refinement.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0388P)²+17.5300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14483
_refine_ls_number_parameters     981
_refine_ls_number_restraints     224
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.67486(4) 0.24882(3) 0.30803(3) 0.01284(13) Uani 1 1 d . . .
Cl1 Cl 0.65420(18) 0.37069(10) 0.35318(10) 0.0247(5) Uani 1 1 d . . .
Pd1 Pd 0.44489(5) 0.09285(3) 0.25069(3) 0.01236(14) Uani 1 1 d . . .
O1 O 0.6400(4) 0.1249(3) 0.2922(2) 0.0149(11) Uani 1 1 d . . .
C1 C 0.6789(6) 0.1057(4) 0.3523(4) 0.0157(17) Uani 1 1 d . . .
O2 O 0.7326(5) 0.2318(3) 0.4062(2) 0.0197(12) Uani 1 1 d . . .
C2 C 0.7296(6) 0.1628(4) 0.4107(4) 0.0162(17) Uani 1 1 d . . .
C3 C 0.7788(7) 0.1432(4) 0.4717(4) 0.0201(18) Uani 1 1 d . . .
H3 H 0.8191 0.1804 0.5114 0.024 Uiso 1 1 calc R . .
C4 C 0.7696(7) 0.0708(5) 0.4747(4) 0.0230(19) Uani 1 1 d . . .
H4 H 0.8010 0.0587 0.5168 0.028 Uiso 1 1 calc R . .
C5 C 0.7150(7) 0.0155(5) 0.4172(4) 0.0227(19) Uani 1 1 d . . .
H5 H 0.7079 -0.0343 0.4201 0.027 Uiso 1 1 calc R . .
C6 C 0.6708(6) 0.0328(4) 0.3554(4) 0.0164(17) Uani 1 1 d . . .
C7 C 0.6177(6) -0.0253(4) 0.2899(4) 0.0178(17) Uani 1 1 d . . .
H7A H 0.6161 -0.0740 0.3009 0.021 Uiso 1 1 calc R . .
H7B H 0.6765 -0.0190 0.2611 0.021 Uiso 1 1 calc R . .
P1 P 0.45899(17) -0.02508(11) 0.24071(10) 0.0154(4) Uani 1 1 d . . .
C8 C 0.4605(6) -0.0646(4) 0.1553(4) 0.0152(16) Uani 1 1 d . . .
C9 C 0.5357(7) -0.0199(4) 0.1261(4) 0.0233(19) Uani 1 1 d . . .
H9 H 0.5798 0.0282 0.1507 0.028 Uiso 1 1 calc R . .
C10 C 0.5459(8) -0.0457(5) 0.0614(4) 0.032(2) Uani 1 1 d . . .
H10 H 0.5980 -0.0158 0.0418 0.038 Uiso 1 1 calc R . .
C11 C 0.4796(8) -0.1153(5) 0.0258(5) 0.037(2) Uani 1 1 d . . .
H11 H 0.4862 -0.1330 -0.0185 0.044 Uiso 1 1 calc R . .
C12 C 0.4045(8) -0.1588(5) 0.0540(4) 0.029(2) Uani 1 1 d . . .
H12 H 0.3583 -0.2063 0.0290 0.035 Uiso 1 1 calc R . .
C13 C 0.3964(7) -0.1334(4) 0.1184(4) 0.0247(19) Uani 1 1 d . . .
H13 H 0.3453 -0.1641 0.1380 0.030 Uiso 1 1 calc R . .
C14 C 0.3460(7) -0.0879(4) 0.2671(4) 0.0190(18) Uani 1 1 d . . .
C15 C 0.3810(7) -0.1001(4) 0.3320(4) 0.0245(19) Uani 1 1 d . . .
H15 H 0.4644 -0.0796 0.3602 0.029 Uiso 1 1 calc R . .
C16 C 0.2927(8) -0.1426(5) 0.3551(4) 0.030(2) Uani 1 1 d . . .
H16 H 0.3155 -0.1511 0.3994 0.036 Uiso 1 1 calc R . .
C17 C 0.1748(8) -0.1719(4) 0.3148(5) 0.033(2) Uani 1 1 d . . .
H17 H 0.1153 -0.2012 0.3309 0.040 Uiso 1 1 calc R . .
C18 C 0.1388(7) -0.1597(5) 0.2496(5) 0.034(2) Uani 1 1 d . . .
H18 H 0.0558 -0.1809 0.2212 0.041 Uiso 1 1 calc R . .
C19 C 0.2263(7) -0.1162(4) 0.2273(4) 0.0240(19) Uani 1 1 d . . .
H19 H 0.2024 -0.1061 0.1837 0.029 Uiso 1 1 calc R . .
O20 O 0.4686(4) 0.2054(2) 0.2582(2) 0.0122(11) Uani 1 1 d . . .
C20 C 0.4332(6) 0.2192(4) 0.1951(4) 0.0123(16) Uani 1 1 d . . .
C21 C 0.5251(6) 0.2504(4) 0.1665(4) 0.0140(16) Uani 1 1 d . . .
O21 O 0.6466(4) 0.2653(3) 0.2046(2) 0.0170(12) Uani 1 1 d . . .
C22 C 0.4893(7) 0.2661(4) 0.1034(4) 0.0188(17) Uani 1 1 d . . .
H22 H 0.5518 0.2886 0.0845 0.023 Uiso 1 1 calc R . .
C23 C 0.3624(6) 0.2490(4) 0.0676(4) 0.0197(18) Uani 1 1 d . . .
H23 H 0.3384 0.2595 0.0241 0.024 Uiso 1 1 calc R . .
C24 C 0.2706(7) 0.2167(4) 0.0952(4) 0.0218(18) Uani 1 1 d . . .
H24 H 0.1841 0.2048 0.0701 0.026 Uiso 1 1 calc R . .
C25 C 0.3037(7) 0.2015(4) 0.1594(4) 0.0159(17) Uani 1 1 d . . .
C26 C 0.2110(6) 0.1669(4) 0.1926(4) 0.0163(17) Uani 1 1 d . . .
H26A H 0.1242 0.1604 0.1634 0.020 Uiso 1 1 calc R . .
H26B H 0.2178 0.2004 0.2360 0.020 Uiso 1 1 calc R . .
P2 P 0.23409(17) 0.07789(10) 0.20901(10) 0.0132(4) Uani 1 1 d . . .
C27 C 0.1364(6) 0.0624(4) 0.2660(4) 0.0162(17) Uani 1 1 d . . .
C28 C 0.1803(8) 0.0403(5) 0.3247(4) 0.029(2) Uani 1 1 d . . .
H28 H 0.2607 0.0278 0.3336 0.035 Uiso 1 1 calc R . .
C29 C 0.1094(8) 0.0361(5) 0.3707(5) 0.037(2) Uani 1 1 d . . .
H29 H 0.1422 0.0222 0.4118 0.045 Uiso 1 1 calc R . .
C30 C -0.0088(8) 0.0517(5) 0.3573(4) 0.034(2) Uani 1 1 d . . .
H30 H -0.0582 0.0481 0.3887 0.041 Uiso 1 1 calc R . .
C31 C -0.0548(7) 0.0725(5) 0.2988(4) 0.028(2) Uani 1 1 d . . .
H31 H -0.1369 0.0827 0.2895 0.033 Uiso 1 1 calc R . .
C32 C 0.0168(7) 0.0789(4) 0.2527(4) 0.0189(17) Uani 1 1 d . . .
H32 H -0.0154 0.0943 0.2124 0.023 Uiso 1 1 calc R . .
C33 C 0.1606(6) 0.0125(4) 0.1295(4) 0.0166(17) Uani 1 1 d . . .
C34 C 0.2271(7) 0.0114(4) 0.0795(4) 0.0213(18) Uani 1 1 d . . .
H34 H 0.3078 0.0433 0.0883 0.026 Uiso 1 1 calc R . .
C35 C 0.1732(7) -0.0369(4) 0.0169(4) 0.028(2) Uani 1 1 d . . .
H35 H 0.2168 -0.0378 -0.0173 0.034 Uiso 1 1 calc R . .
C36 C 0.0567(7) -0.0836(5) 0.0044(4) 0.029(2) Uani 1 1 d . . .
H36 H 0.0223 -0.1174 -0.0380 0.035 Uiso 1 1 calc R . .
C37 C -0.0105(7) -0.0820(4) 0.0523(4) 0.0250(19) Uani 1 1 d . . .
H37 H -0.0918 -0.1135 0.0426 0.030 Uiso 1 1 calc R . .
C38 C 0.0420(7) -0.0338(4) 0.1154(4) 0.0215(18) Uani 1 1 d . . .
H38 H -0.0036 -0.0327 0.1488 0.026 Uiso 1 1 calc R . .
In2 In 0.82571(4) 0.28213(3) 0.17988(3) 0.01328(13) Uani 1 1 d . . .
Cl2 Cl 0.82040(19) 0.15586(11) 0.13276(10) 0.0261(5) Uani 1 1 d . . .
Pd2 Pd 1.06185(5) 0.43269(3) 0.24428(3) 0.01354(14) Uani 1 1 d . . .
O39 O 0.8663(4) 0.4063(3) 0.2045(2) 0.0145(11) Uani 1 1 d . . .
C39 C 0.8381(6) 0.4312(4) 0.1459(4) 0.0153(17) Uani 1 1 d . . .
C40 C 0.7912(7) 0.3784(4) 0.0846(4) 0.0188(18) Uani 1 1 d . . .
O40 O 0.7800(5) 0.3073(3) 0.0843(3) 0.0204(12) Uani 1 1 d . . .
C41 C 0.7605(7) 0.4046(5) 0.0252(4) 0.0245(19) Uani 1 1 d . . .
H41 H 0.7270 0.3706 -0.0172 0.029 Uiso 1 1 calc R . .
C42 C 0.7782(8) 0.4788(5) 0.0275(5) 0.031(2) Uani 1 1 d . . .
H42 H 0.7576 0.4953 -0.0134 0.038 Uiso 1 1 calc R . .
C43 C 0.8253(8) 0.5293(5) 0.0883(5) 0.030(2) Uani 1 1 d . . .
H43 H 0.8385 0.5802 0.0893 0.036 Uiso 1 1 calc R . .
C44 C 0.8534(7) 0.5054(4) 0.1484(4) 0.0218(19) Uani 1 1 d . . .
C45 C 0.8978(7) 0.5569(4) 0.2173(4) 0.0219(19) Uani 1 1 d . . .
H45A H 0.8319 0.5474 0.2415 0.026 Uiso 1 1 calc R . .
H45B H 0.9046 0.6077 0.2109 0.026 Uiso 1 1 calc R . .
P3 P 1.04946(18) 0.55105(11) 0.27131(10) 0.0173(4) Uani 1 1 d . . .
C46 C 1.0269(7) 0.5724(4) 0.3551(4) 0.0206(18) Uani 1 1 d . . .
C47 C 1.0823(7) 0.6378(4) 0.4027(4) 0.0254(19) Uani 1 1 d . . .
H47 H 1.1392 0.6750 0.3927 0.030 Uiso 1 1 calc R . .
C48 C 1.0545(8) 0.6486(5) 0.4647(4) 0.033(2) Uani 1 1 d . . .
H48 H 1.0946 0.6927 0.4977 0.040 Uiso 1 1 calc R . .
C49 C 0.9694(9) 0.5960(5) 0.4787(5) 0.041(2) Uani 1 1 d . . .
H49 H 0.9502 0.6042 0.5212 0.049 Uiso 1 1 calc R . .
C50 C 0.9112(9) 0.5309(5) 0.4314(5) 0.041(3) Uani 1 1 d . . .
H50 H 0.8512 0.4949 0.4409 0.050 Uiso 1 1 calc R . .
C51 C 0.9414(7) 0.5192(4) 0.3709(4) 0.027(2) Uani 1 1 d . . .
H51 H 0.9036 0.4740 0.3390 0.033 Uiso 1 1 calc R . .
C52 C 1.1719(7) 0.6225(4) 0.2625(4) 0.0227(19) Uani 1 1 d . . .
C53 C 1.2870(7) 0.6472(4) 0.3127(5) 0.027(2) Uani 1 1 d . . .
H53 H 1.2984 0.6307 0.3537 0.033 Uiso 1 1 calc R . .
C54 C 1.3850(8) 0.6963(5) 0.3016(5) 0.038(2) Uani 1 1 d . . .
H54 H 1.4628 0.7142 0.3357 0.046 Uiso 1 1 calc R . .
C55 C 1.3693(8) 0.7194(5) 0.2405(5) 0.039(2) Uani 1 1 d . . .
H55 H 1.4368 0.7518 0.2325 0.047 Uiso 1 1 calc R . .
C56 C 1.2539(9) 0.6944(5) 0.1915(5) 0.035(2) Uani 1 1 d . . .
H56 H 1.2422 0.7102 0.1501 0.042 Uiso 1 1 calc R . .
C57 C 1.1576(8) 0.6474(4) 0.2028(4) 0.028(2) Uani 1 1 d . . .
H57 H 1.0790 0.6313 0.1691 0.034 Uiso 1 1 calc R . .
O58 O 1.0332(4) 0.3190(2) 0.2253(2) 0.0127(11) Uani 1 1 d . . .
C58 C 1.0698(7) 0.2996(4) 0.2856(4) 0.0139(16) Uani 1 1 d . . .
C59 C 0.9792(6) 0.2723(4) 0.3174(4) 0.0153(17) Uani 1 1 d . . .
O59 O 0.8555(4) 0.2666(3) 0.2842(2) 0.0183(12) Uani 1 1 d . . .
C60 C 1.0179(7) 0.2525(4) 0.3783(4) 0.0201(18) Uani 1 1 d . . .
H60 H 0.9571 0.2329 0.3998 0.024 Uiso 1 1 calc R . .
C61 C 1.1466(7) 0.2614(4) 0.4079(4) 0.0241(19) Uani 1 1 d . . .
H61 H 1.1732 0.2462 0.4490 0.029 Uiso 1 1 calc R . .
C62 C 1.2350(7) 0.2916(4) 0.3791(4) 0.0203(18) Uani 1 1 d . . .
H62 H 1.3224 0.2985 0.4010 0.024 Uiso 1 1 calc R . .
C63 C 1.1994(6) 0.3123(4) 0.3184(4) 0.0143(16) Uani 1 1 d . . .
C64 C 1.2911(6) 0.3481(4) 0.2848(4) 0.0169(17) Uani 1 1 d . . .
H64A H 1.2774 0.3179 0.2388 0.020 Uiso 1 1 calc R . .
H64B H 1.3786 0.3503 0.3109 0.020 Uiso 1 1 calc R . .
P4 P 1.27323(17) 0.44113(11) 0.27870(10) 0.0152(4) Uani 1 1 d . . .
C65 C 1.3665(6) 0.4667(4) 0.2226(4) 0.0165(17) Uani 1 1 d . . .
C66 C 1.3409(7) 0.5160(4) 0.1846(4) 0.0235(19) Uani 1 1 d . . .
H66 H 1.2700 0.5373 0.1862 0.028 Uiso 1 1 calc R . .
C67 C 1.4169(8) 0.5361(5) 0.1432(4) 0.032(2) Uani 1 1 d . . .
H67 H 1.3976 0.5708 0.1169 0.038 Uiso 1 1 calc R . .
C68 C 1.5202(8) 0.5058(5) 0.1402(5) 0.034(2) Uani 1 1 d . . .
H68 H 1.5721 0.5194 0.1119 0.041 Uiso 1 1 calc R . .
C69 C 1.5469(8) 0.4563(5) 0.1779(5) 0.031(2) Uani 1 1 d . . .
H69 H 1.6181 0.4356 0.1755 0.038 Uiso 1 1 calc R . .
C70 C 1.4744(7) 0.4350(4) 0.2196(4) 0.027(2) Uani 1 1 d . . .
H70 H 1.4950 0.4003 0.2457 0.033 Uiso 1 1 calc R . .
C71 C 1.3517(6) 0.4969(4) 0.3623(4) 0.0160(17) Uani 1 1 d . . .
C72 C 1.2828(7) 0.5027(4) 0.4100(4) 0.0197(18) Uani 1 1 d . . .
H72 H 1.1970 0.4768 0.3983 0.024 Uiso 1 1 calc R . .
C73 C 1.3376(7) 0.5459(4) 0.4741(4) 0.026(2) Uani 1 1 d . . .
H73 H 1.2890 0.5503 0.5061 0.031 Uiso 1 1 calc R . .
C74 C 1.4637(8) 0.5830(5) 0.4922(4) 0.031(2) Uani 1 1 d . . .
H74 H 1.5020 0.6122 0.5365 0.037 Uiso 1 1 calc R . .
C75 C 1.5329(8) 0.5770(4) 0.4448(4) 0.0267(19) Uani 1 1 d . . .
H75 H 1.6188 0.6029 0.4568 0.032 Uiso 1 1 calc R . .
C76 C 1.4787(7) 0.5337(4) 0.3801(4) 0.0206(18) Uani 1 1 d . . .
H76 H 1.5274 0.5292 0.3482 0.025 Uiso 1 1 calc R . .
O1A O 0.1369(6) 0.2928(4) -0.0462(3) 0.055(2) Uani 1 1 d D . .
C1A C 0.0660(7) 0.3047(4) -0.0099(4) 0.037(2) Uani 1 1 d D . .
C2A C 0.1116(8) 0.3600(5) 0.0553(4) 0.046(3) Uani 1 1 d D . .
H2A1 H 0.2027 0.3798 0.0643 0.069 Uiso 1 1 calc R . .
H2A2 H 0.0956 0.3368 0.0920 0.069 Uiso 1 1 calc R . .
H2A3 H 0.0665 0.3999 0.0528 0.069 Uiso 1 1 calc R . .
C3A C -0.0675(7) 0.2634(5) -0.0294(5) 0.058(3) Uani 1 1 d D . .
H3A1 H -0.0827 0.2253 -0.0705 0.087 Uiso 1 1 calc R . .
H3A2 H -0.1240 0.2969 -0.0379 0.087 Uiso 1 1 calc R . .
H3A3 H -0.0840 0.2405 0.0074 0.087 Uiso 1 1 calc R . .
O2A O 0.3446(11) 0.1568(7) 0.5319(7) 0.043(2) Uiso 0.50 1 d PD A 1
C4A C 0.432(2) 0.1593(7) 0.5037(14) 0.041(3) Uiso 0.50 1 d PD A 1
C5A C 0.449(2) 0.0907(8) 0.4640(11) 0.040(4) Uiso 0.50 1 d PD A 1
H5A1 H 0.4007 0.0484 0.4749 0.060 Uiso 0.50 1 calc PR A 1
H5A2 H 0.5394 0.0894 0.4754 0.060 Uiso 0.50 1 calc PR A 1
H5A3 H 0.4195 0.0889 0.4156 0.060 Uiso 0.50 1 calc PR A 1
C6A C 0.5136(14) 0.2298(8) 0.5035(9) 0.029(3) Uiso 0.50 1 d PD A 1
H6A1 H 0.4798 0.2706 0.5226 0.044 Uiso 0.50 1 calc PR A 1
H6A2 H 0.5150 0.2317 0.4569 0.044 Uiso 0.50 1 calc PR A 1
H6A3 H 0.5999 0.2338 0.5308 0.044 Uiso 0.50 1 calc PR A 1
O2' O 0.4004(12) 0.1633(7) 0.5591(6) 0.043(2) Uiso 0.50 1 d PD B 2
C4' C 0.428(3) 0.1509(8) 0.5042(12) 0.041(3) Uiso 0.50 1 d PD B 2
C5' C 0.4710(18) 0.2137(9) 0.4750(9) 0.040(4) Uiso 0.50 1 d PD B 2
H5'1 H 0.5616 0.2194 0.4779 0.060 Uiso 0.50 1 calc PR B 2
H5'2 H 0.4566 0.2586 0.5003 0.060 Uiso 0.50 1 calc PR B 2
H5'3 H 0.4231 0.2046 0.4275 0.060 Uiso 0.50 1 calc PR B 2
C6' C 0.454(2) 0.0791(8) 0.4775(9) 0.029(3) Uiso 0.50 1 d PD B 2
H6'1 H 0.5344 0.0740 0.5057 0.044 Uiso 0.50 1 calc PR B 2
H6'2 H 0.4603 0.0763 0.4309 0.044 Uiso 0.50 1 calc PR B 2
H6'3 H 0.3854 0.0396 0.4782 0.044 Uiso 0.50 1 calc PR B 2
O3A O 0.8837(11) 0.7302(6) 0.2829(6) 0.046(2) Uiso 0.50 1 d PD C 1
C7A C 0.8348(15) 0.7378(7) 0.3306(8) 0.045(3) Uiso 0.50 1 d PD C 1
C8A C 0.7374(18) 0.6770(9) 0.3371(11) 0.058(4) Uiso 0.50 1 d PD C 1
H8A1 H 0.7196 0.6357 0.2982 0.087 Uiso 0.50 1 calc PR C 1
H8A2 H 0.6595 0.6941 0.3384 0.087 Uiso 0.50 1 calc PR C 1
H8A3 H 0.7689 0.6612 0.3789 0.087 Uiso 0.50 1 calc PR C 1
C9A C 0.866(2) 0.8083(9) 0.3811(10) 0.065(5) Uiso 0.50 1 d PD C 1
H9A1 H 0.9163 0.8462 0.3657 0.097 Uiso 0.50 1 calc PR C 1
H9A2 H 0.9143 0.8026 0.4247 0.097 Uiso 0.50 1 calc PR C 1
H9A3 H 0.7872 0.8226 0.3860 0.097 Uiso 0.50 1 calc PR C 1
O3' O 0.6713(10) 0.8030(6) 0.3084(6) 0.046(2) Uiso 0.50 1 d PD D 2
C7' C 0.7595(13) 0.7867(7) 0.3472(9) 0.045(3) Uiso 0.50 1 d PD D 2
C8' C 0.7538(19) 0.7104(8) 0.3563(11) 0.058(4) Uiso 0.50 1 d PD D 2
H8'1 H 0.7019 0.7007 0.3874 0.087 Uiso 0.50 1 calc PR D 2
H8'2 H 0.8397 0.7044 0.3752 0.087 Uiso 0.50 1 calc PR D 2
H8'3 H 0.7162 0.6759 0.3125 0.087 Uiso 0.50 1 calc PR D 2
C9' C 0.8783(14) 0.8417(10) 0.3826(11) 0.065(5) Uiso 0.50 1 d PD D 2
H9'1 H 0.8726 0.8886 0.3699 0.097 Uiso 0.50 1 calc PR D 2
H9'2 H 0.9498 0.8248 0.3698 0.097 Uiso 0.50 1 calc PR D 2
H9'3 H 0.8912 0.8482 0.4316 0.097 Uiso 0.50 1 calc PR D 2
O4A O 0.6494(11) 0.8104(7) 0.2322(6) 0.048(2) Uiso 0.50 1 d PD E 1
C10A C 0.6812(14) 0.7937(7) 0.1794(7) 0.035(3) Uiso 0.50 1 d PD E 1
C11A C 0.768(2) 0.8470(10) 0.1569(11) 0.047(3) Uiso 0.50 1 d PD E 1
H11A H 0.7180 0.8702 0.1251 0.071 Uiso 0.50 1 calc PR E 1
H11B H 0.8218 0.8214 0.1346 0.071 Uiso 0.50 1 calc PR E 1
H11C H 0.8212 0.8846 0.1963 0.071 Uiso 0.50 1 calc PR E 1
C12A C 0.628(2) 0.7205(9) 0.1328(10) 0.057(4) Uiso 0.50 1 d PD E 1
H12A H 0.6215 0.6828 0.1593 0.085 Uiso 0.50 1 calc PR E 1
H12B H 0.6843 0.7107 0.1038 0.085 Uiso 0.50 1 calc PR E 1
H12C H 0.5441 0.7195 0.1047 0.085 Uiso 0.50 1 calc PR E 1
O4' O 0.8507(10) 0.7376(6) 0.2163(6) 0.048(2) Uiso 0.50 1 d PD F 2
C10' C 0.7662(12) 0.7558(7) 0.1763(8) 0.035(3) Uiso 0.50 1 d PD F 2
C11' C 0.773(2) 0.8332(8) 0.1707(11) 0.047(3) Uiso 0.50 1 d PD F 2
H11D H 0.8545 0.8636 0.1995 0.071 Uiso 0.50 1 calc PR F 2
H11E H 0.7038 0.8506 0.1853 0.071 Uiso 0.50 1 calc PR F 2
H11F H 0.7664 0.8363 0.1235 0.071 Uiso 0.50 1 calc PR F 2
C12' C 0.6489(15) 0.7012(10) 0.1374(11) 0.057(4) Uiso 0.50 1 d PD F 2
H12D H 0.6526 0.6538 0.1494 0.085 Uiso 0.50 1 calc PR F 2
H12E H 0.6408 0.6960 0.0889 0.085 Uiso 0.50 1 calc PR F 2
H12F H 0.5755 0.7175 0.1483 0.085 Uiso 0.50 1 calc PR F 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
In1 O2 2.097(5) . ?
In1 O59 2.162(4) . ?
In1 O21 2.191(5) . ?
In1 O20 2.231(4) . ?
In1 O1 2.271(5) . ?
In1 Cl1 2.4127(19) . ?
Pd1 O1 2.080(4) . ?
Pd1 O20 2.082(5) . ?
Pd1 P1 2.250(2) . ?
Pd1 P2 2.2540(19) . ?
O1 C1 1.362(8) . ?
C1 C6 1.386(10) . ?
C1 C2 1.411(10) . ?
O2 C2 1.327(8) . ?
C2 C3 1.404(10) . ?
C3 C4 1.375(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.519(10) . ?
C7 P1 1.828(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
P1 C8 1.812(7) . ?
P1 C14 1.825(7) . ?
C8 C13 1.372(10) . ?
C8 C9 1.399(10) . ?
C9 C10 1.388(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.357(10) . ?
C14 C15 1.390(10) . ?
C15 C16 1.388(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.347(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(11) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
O20 C20 1.368(8) . ?
C20 C21 1.395(10) . ?
C20 C25 1.413(10) . ?
C21 O21 1.354(8) . ?
C21 C22 1.384(10) . ?
O21 In2 2.153(4) . ?
C22 C23 1.389(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.491(10) . ?
C26 P2 1.832(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
P2 C33 1.806(8) . ?
P2 C27 1.811(7) . ?
C27 C28 1.373(10) . ?
C27 C32 1.395(9) . ?
C28 C29 1.377(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.361(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(10) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.389(10) . ?
C33 C34 1.408(10) . ?
C34 C35 1.391(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(10) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
In2 O40 2.098(5) . ?
In2 O59 2.201(5) . ?
In2 O58 2.218(4) . ?
In2 O39 2.267(5) . ?
In2 Cl2 2.4135(19) . ?
Pd2 O39 2.078(4) . ?
Pd2 O58 2.082(5) . ?
Pd2 P3 2.257(2) . ?
Pd2 P4 2.2630(19) . ?
O39 C39 1.375(8) . ?
C39 C44 1.380(10) . ?
C39 C40 1.406(10) . ?
C40 O40 1.335(8) . ?
C40 C41 1.405(10) . ?
C41 C42 1.382(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.509(11) . ?
C45 P3 1.834(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
P3 C46 1.805(8) . ?
P3 C52 1.815(8) . ?
C46 C47 1.391(10) . ?
C46 C51 1.401(11) . ?
C47 C48 1.384(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.372(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(12) . ?
C49 H49 0.9500 . ?
C50 C51 1.366(11) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C57 1.393(11) . ?
C52 C53 1.400(11) . ?
C53 C54 1.397(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.401(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(13) . ?
C55 H55 0.9500 . ?
C56 C57 1.362(11) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
O58 C58 1.364(8) . ?
C58 C59 1.402(10) . ?
C58 C63 1.405(9) . ?
C59 O59 1.366(8) . ?
C59 C60 1.384(10) . ?
C60 C61 1.390(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.361(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.381(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.498(10) . ?
C64 P4 1.836(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
P4 C65 1.803(7) . ?
P4 C71 1.805(8) . ?
C65 C66 1.355(10) . ?
C65 C70 1.441(10) . ?
C66 C67 1.393(11) . ?
C66 H66 0.9500 . ?
C67 C68 1.379(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.355(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(11) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.386(10) . ?
C71 C76 1.396(10) . ?
C72 C73 1.379(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.389(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.383(11) . ?
C74 H74 0.9500 . ?
C75 C76 1.388(10) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
O1A C1A 1.232(7) . ?
C1A C3A 1.481(7) . ?
C1A C2A 1.486(7) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
O2A C4A 1.244(9) . ?
C4A C5A 1.484(8) . ?
C4A C6A 1.485(8) . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
O2' C4' 1.246(10) . ?
C4' C6' 1.484(8) . ?
C4' C5' 1.487(8) . ?
C5' H5'1 0.9800 . ?
C5' H5'2 0.9800 . ?
C5' H5'3 0.9800 . ?
C6' H6'1 0.9800 . ?
C6' H6'2 0.9800 . ?
C6' H6'3 0.9800 . ?
O3A C7A 1.235(9) . ?
C7A C9A 1.483(8) . ?
C7A C8A 1.488(8) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
O3' C7' 1.240(9) . ?
C7' C9' 1.481(8) . ?
C7' C8' 1.488(8) . ?
C8' H8'1 0.9800 . ?
C8' H8'2 0.9800 . ?
C8' H8'3 0.9800 . ?
C9' H9'1 0.9800 . ?
C9' H9'2 0.9800 . ?
C9' H9'3 0.9800 . ?
O4A C10A 1.236(9) . ?
C10A C12A 1.485(8) . ?
C10A C11A 1.486(8) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
O4' C10' 1.246(9) . ?
C10' C12' 1.479(8) . ?
C10' C11' 1.486(8) . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 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
O2 In1 O59 99.81(18) . . ?
O2 In1 O21 170.41(17) . . ?
O59 In1 O21 70.76(17) . . ?
O2 In1 O20 114.02(18) . . ?
O59 In1 O20 140.92(18) . . ?
O21 In1 O20 74.34(17) . . ?
O2 In1 O1 76.28(19) . . ?
O59 In1 O1 97.58(17) . . ?
O21 In1 O1 102.73(18) . . ?
O20 In1 O1 73.39(16) . . ?
O2 In1 Cl1 90.57(15) . . ?
O59 In1 Cl1 103.84(14) . . ?
O21 In1 Cl1 93.39(13) . . ?
O20 In1 Cl1 95.15(12) . . ?
O1 In1 Cl1 156.53(12) . . ?
O1 Pd1 O20 80.55(18) . . ?
O1 Pd1 P1 89.38(14) . . ?
O20 Pd1 P1 168.63(13) . . ?
O1 Pd1 P2 170.62(14) . . ?
O20 Pd1 P2 90.17(13) . . ?
P1 Pd1 P2 99.99(7) . . ?
C1 O1 Pd1 113.0(4) . . ?
C1 O1 In1 110.2(4) . . ?
Pd1 O1 In1 102.30(18) . . ?
O1 C1 C6 121.1(7) . . ?
O1 C1 C2 117.4(7) . . ?
C6 C1 C2 121.6(7) . . ?
C2 O2 In1 115.9(4) . . ?
O2 C2 C3 122.8(7) . . ?
O2 C2 C1 120.0(6) . . ?
C3 C2 C1 117.2(7) . . ?
C4 C3 C2 120.9(7) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.8(7) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 120.0(7) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.4(7) . . ?
C1 C6 C7 118.3(6) . . ?
C5 C6 C7 122.3(7) . . ?
C6 C7 P1 116.0(5) . . ?
C6 C7 H7A 108.3 . . ?
P1 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
P1 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C8 P1 C14 108.9(3) . . ?
C8 P1 C7 102.5(3) . . ?
C14 P1 C7 107.4(4) . . ?
C8 P1 Pd1 110.4(2) . . ?
C14 P1 Pd1 119.2(2) . . ?
C7 P1 Pd1 107.0(3) . . ?
C13 C8 C9 118.9(7) . . ?
C13 C8 P1 125.7(6) . . ?
C9 C8 P1 115.4(6) . . ?
C10 C9 C8 120.0(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 119.5(8) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 120.6(8) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.7(8) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 121.4(8) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C19 C14 C15 120.3(7) . . ?
C19 C14 P1 121.0(6) . . ?
C15 C14 P1 118.4(6) . . ?
C16 C15 C14 119.3(8) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C15 120.1(8) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.0(8) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 118.6(8) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C14 C19 C18 120.7(8) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C20 O20 Pd1 109.8(4) . . ?
C20 O20 In1 112.6(4) . . ?
Pd1 O20 In1 103.60(18) . . ?
O20 C20 C21 119.8(6) . . ?
O20 C20 C25 119.7(6) . . ?
C21 C20 C25 120.5(7) . . ?
O21 C21 C22 123.9(6) . . ?
O21 C21 C20 116.2(6) . . ?
C22 C21 C20 119.9(6) . . ?
C21 O21 In2 132.7(4) . . ?
C21 O21 In1 116.4(4) . . ?
In2 O21 In1 109.6(2) . . ?
C21 C22 C23 120.3(7) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.1(7) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.9(7) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C20 118.2(7) . . ?
C24 C25 C26 124.2(7) . . ?
C20 C25 C26 117.5(7) . . ?
C25 C26 P2 113.7(5) . . ?
C25 C26 H26A 108.8 . . ?
P2 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
P2 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C33 P2 C27 107.9(3) . . ?
C33 P2 C26 105.5(3) . . ?
C27 P2 C26 102.2(3) . . ?
C33 P2 Pd1 116.9(2) . . ?
C27 P2 Pd1 117.1(3) . . ?
C26 P2 Pd1 105.4(2) . . ?
C28 C27 C32 119.0(7) . . ?
C28 C27 P2 121.8(5) . . ?
C32 C27 P2 119.0(6) . . ?
C27 C28 C29 120.9(7) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 120.1(8) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 119.8(7) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.8(7) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C27 119.4(7) . . ?
C31 C32 H32 120.3 . . ?
C27 C32 H32 120.3 . . ?
C38 C33 C34 119.6(7) . . ?
C38 C33 P2 123.4(6) . . ?
C34 C33 P2 117.0(6) . . ?
C35 C34 C33 119.1(7) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C36 C35 C34 120.4(7) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 121.1(8) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 119.3(7) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C33 C38 C37 120.5(7) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
O40 In2 O21 103.13(18) . . ?
O40 In2 O59 171.50(18) . . ?
O21 In2 O59 70.73(17) . . ?
O40 In2 O58 109.14(18) . . ?
O21 In2 O58 143.00(18) . . ?
O59 In2 O58 75.09(17) . . ?
O40 In2 O39 76.70(19) . . ?
O21 In2 O39 96.56(17) . . ?
O59 In2 O39 97.84(18) . . ?
O58 In2 O39 74.28(16) . . ?
O40 In2 Cl2 93.02(15) . . ?
O21 In2 Cl2 98.02(14) . . ?
O59 In2 Cl2 93.68(14) . . ?
O58 In2 Cl2 97.88(13) . . ?
O39 In2 Cl2 163.77(13) . . ?
O39 Pd2 O58 81.24(18) . . ?
O39 Pd2 P3 87.96(14) . . ?
O58 Pd2 P3 166.59(13) . . ?
O39 Pd2 P4 170.04(14) . . ?
O58 Pd2 P4 89.34(13) . . ?
P3 Pd2 P4 101.81(7) . . ?
C39 O39 Pd2 108.4(4) . . ?
C39 O39 In2 110.0(4) . . ?
Pd2 O39 In2 101.47(18) . . ?
O39 C39 C44 120.4(7) . . ?
O39 C39 C40 117.4(7) . . ?
C44 C39 C40 122.2(7) . . ?
O40 C40 C41 122.9(7) . . ?
O40 C40 C39 120.2(7) . . ?
C41 C40 C39 116.8(7) . . ?
C40 O40 In2 115.6(5) . . ?
C42 C41 C40 121.1(8) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 120.7(8) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.8(8) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C39 C44 C43 119.3(8) . . ?
C39 C44 C45 117.6(7) . . ?
C43 C44 C45 123.0(8) . . ?
C44 C45 P3 116.1(5) . . ?
C44 C45 H45A 108.3 . . ?
P3 C45 H45A 108.3 . . ?
C44 C45 H45B 108.3 . . ?
P3 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C46 P3 C52 109.7(4) . . ?
C46 P3 C45 102.6(3) . . ?
C52 P3 C45 107.8(4) . . ?
C46 P3 Pd2 110.0(3) . . ?
C52 P3 Pd2 119.6(2) . . ?
C45 P3 Pd2 105.7(3) . . ?
C47 C46 C51 118.5(7) . . ?
C47 C46 P3 125.3(6) . . ?
C51 C46 P3 116.1(6) . . ?
C48 C47 C46 120.0(8) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 120.3(8) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 120.5(8) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 119.2(8) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C46 121.3(7) . . ?
C50 C51 H51 119.3 . . ?
C46 C51 H51 119.3 . . ?
C57 C52 C53 119.4(8) . . ?
C57 C52 P3 120.2(6) . . ?
C53 C52 P3 120.0(6) . . ?
C54 C53 C52 119.1(9) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C53 C54 C55 120.5(9) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 119.3(8) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C57 C56 C55 120.2(9) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C52 121.5(9) . . ?
C56 C57 H57 119.3 . . ?
C52 C57 H57 119.3 . . ?
C58 O58 Pd2 108.0(4) . . ?
C58 O58 In2 111.8(4) . . ?
Pd2 O58 In2 103.00(18) . . ?
O58 C58 C59 120.5(6) . . ?
O58 C58 C63 119.5(6) . . ?
C59 C58 C63 119.8(7) . . ?
O59 C59 C60 124.3(6) . . ?
O59 C59 C58 116.0(6) . . ?
C60 C59 C58 119.7(6) . . ?
C59 O59 In1 136.5(4) . . ?
C59 O59 In2 114.6(4) . . ?
In1 O59 In2 108.9(2) . . ?
C59 C60 C61 119.3(7) . . ?
C59 C60 H60 120.3 . . ?
C61 C60 H60 120.3 . . ?
C62 C61 C60 121.1(8) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 120.9(7) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C62 C63 C58 118.9(7) . . ?
C62 C63 C64 123.9(6) . . ?
C58 C63 C64 117.2(7) . . ?
C63 C64 P4 112.0(5) . . ?
C63 C64 H64A 109.2 . . ?
P4 C64 H64A 109.2 . . ?
C63 C64 H64B 109.2 . . ?
P4 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C65 P4 C71 107.7(3) . . ?
C65 P4 C64 104.9(3) . . ?
C71 P4 C64 104.7(3) . . ?
C65 P4 Pd2 117.4(2) . . ?
C71 P4 Pd2 115.5(2) . . ?
C64 P4 Pd2 105.4(2) . . ?
C66 C65 C70 118.8(7) . . ?
C66 C65 P4 122.5(5) . . ?
C70 C65 P4 118.7(6) . . ?
C65 C66 C67 121.0(7) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 H66 119.5 . . ?
C68 C67 C66 120.2(8) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C69 C68 C67 119.3(8) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
C68 C69 C70 122.4(8) . . ?
C68 C69 H69 118.8 . . ?
C70 C69 H69 118.8 . . ?
C69 C70 C65 118.2(8) . . ?
C69 C70 H70 120.9 . . ?
C65 C70 H70 120.9 . . ?
C72 C71 C76 119.6(7) . . ?
C72 C71 P4 118.4(5) . . ?
C76 C71 P4 122.0(6) . . ?
C73 C72 C71 120.6(7) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C74 120.2(7) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C75 C74 C73 119.3(8) . . ?
C75 C74 H74 120.4 . . ?
C73 C74 H74 120.4 . . ?
C74 C75 C76 121.0(8) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C75 C76 C71 119.2(7) . . ?
C75 C76 H76 120.4 . . ?
C71 C76 H76 120.4 . . ?
O1A C1A C3A 121.0(7) . . ?
O1A C1A C2A 121.3(7) . . ?
C3A C1A C2A 117.7(7) . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1A C3A H3A1 109.5 . . ?
C1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
O2A C4A C5A 119.5(10) . . ?
O2A C4A C6A 122.0(9) . . ?
C5A C4A C6A 118.3(10) . . ?
O2' C4' C6' 120.9(11) . . ?
O2' C4' C5' 119.1(10) . . ?
C6' C4' C5' 117.8(10) . . ?
C4' C5' H5'1 109.5 . . ?
C4' C5' H5'2 109.5 . . ?
H5'1 C5' H5'2 109.5 . . ?
C4' C5' H5'3 109.5 . . ?
H5'1 C5' H5'3 109.5 . . ?
H5'2 C5' H5'3 109.5 . . ?
C4' C6' H6'1 109.5 . . ?
C4' C6' H6'2 109.5 . . ?
H6'1 C6' H6'2 109.5 . . ?
C4' C6' H6'3 109.5 . . ?
H6'1 C6' H6'3 109.5 . . ?
H6'2 C6' H6'3 109.5 . . ?
O3A C7A C9A 121.6(10) . . ?
O3A C7A C8A 120.6(10) . . ?
C9A C7A C8A 117.8(10) . . ?
O3' C7' C9' 120.9(10) . . ?
O3' C7' C8' 121.6(10) . . ?
C9' C7' C8' 117.3(10) . . ?
C7' C8' H8'1 109.5 . . ?
C7' C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
C7' C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?
C7' C9' H9'1 109.5 . . ?
C7' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C7' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
O4A C10A C12A 121.6(10) . . ?
O4A C10A C11A 121.9(10) . . ?
C12A C10A C11A 116.4(10) . . ?
O4' C10' C12' 120.2(10) . . ?
O4' C10' C11' 121.8(10) . . ?
C12' C10' C11' 117.7(10) . . ?
C10' C11' H11D 109.5 . . ?
C10' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10' C12' H12D 109.5 . . ?
C10' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C10' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 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
O20 Pd1 O1 C1 121.5(5) . . . . ?
P1 Pd1 O1 C1 -63.8(4) . . . . ?
P2 Pd1 O1 C1 112.9(9) . . . . ?
O20 Pd1 O1 In1 3.01(18) . . . . ?
P1 Pd1 O1 In1 177.70(16) . . . . ?
P2 Pd1 O1 In1 -5.6(10) . . . . ?
O2 In1 O1 C1 -2.6(4) . . . . ?
O59 In1 O1 C1 95.7(4) . . . . ?
O21 In1 O1 C1 167.6(4) . . . . ?
O20 In1 O1 C1 -123.3(4) . . . . ?
Cl1 In1 O1 C1 -60.1(5) . . . . ?
O2 In1 O1 Pd1 117.8(2) . . . . ?
O59 In1 O1 Pd1 -143.9(2) . . . . ?
O21 In1 O1 Pd1 -72.0(2) . . . . ?
O20 In1 O1 Pd1 -2.89(18) . . . . ?
Cl1 In1 O1 Pd1 60.2(4) . . . . ?
Pd1 O1 C1 C6 68.1(7) . . . . ?
In1 O1 C1 C6 -178.1(5) . . . . ?
Pd1 O1 C1 C2 -112.9(6) . . . . ?
In1 O1 C1 C2 0.8(7) . . . . ?
O59 In1 O2 C2 -91.2(4) . . . . ?
O21 In1 O2 C2 -80.9(13) . . . . ?
O20 In1 O2 C2 68.7(4) . . . . ?
O1 In1 O2 C2 4.2(4) . . . . ?
Cl1 In1 O2 C2 164.6(4) . . . . ?
In1 O2 C2 C3 172.5(5) . . . . ?
In1 O2 C2 C1 -5.5(8) . . . . ?
O1 C1 C2 O2 3.0(9) . . . . ?
C6 C1 C2 O2 -178.1(6) . . . . ?
O1 C1 C2 C3 -175.1(6) . . . . ?
C6 C1 C2 C3 3.8(10) . . . . ?
O2 C2 C3 C4 177.6(6) . . . . ?
C1 C2 C3 C4 -4.4(10) . . . . ?
C2 C3 C4 C5 2.1(10) . . . . ?
C3 C4 C5 C6 1.0(10) . . . . ?
O1 C1 C6 C5 178.0(6) . . . . ?
C2 C1 C6 C5 -0.9(10) . . . . ?
O1 C1 C6 C7 0.2(9) . . . . ?
C2 C1 C6 C7 -178.7(6) . . . . ?
C4 C5 C6 C1 -1.6(10) . . . . ?
C4 C5 C6 C7 176.1(6) . . . . ?
C1 C6 C7 P1 -56.6(8) . . . . ?
C5 C6 C7 P1 125.7(6) . . . . ?
C6 C7 P1 C8 153.1(5) . . . . ?
C6 C7 P1 C14 -92.2(6) . . . . ?
C6 C7 P1 Pd1 36.9(6) . . . . ?
O1 Pd1 P1 C8 -98.4(3) . . . . ?
O20 Pd1 P1 C8 -70.8(8) . . . . ?
P2 Pd1 P1 C8 82.2(3) . . . . ?
O1 Pd1 P1 C14 134.4(3) . . . . ?
O20 Pd1 P1 C14 162.0(8) . . . . ?
P2 Pd1 P1 C14 -45.0(3) . . . . ?
O1 Pd1 P1 C7 12.5(3) . . . . ?
O20 Pd1 P1 C7 40.1(8) . . . . ?
P2 Pd1 P1 C7 -167.0(3) . . . . ?
C14 P1 C8 C13 -5.6(7) . . . . ?
C7 P1 C8 C13 108.0(7) . . . . ?
Pd1 P1 C8 C13 -138.3(6) . . . . ?
C14 P1 C8 C9 175.2(5) . . . . ?
C7 P1 C8 C9 -71.3(6) . . . . ?
Pd1 P1 C8 C9 42.5(6) . . . . ?
C13 C8 C9 C10 -0.9(11) . . . . ?
P1 C8 C9 C10 178.4(6) . . . . ?
C8 C9 C10 C11 1.1(12) . . . . ?
C9 C10 C11 C12 -0.2(13) . . . . ?
C10 C11 C12 C13 -0.8(13) . . . . ?
C9 C8 C13 C12 -0.1(11) . . . . ?
P1 C8 C13 C12 -179.4(6) . . . . ?
C11 C12 C13 C8 1.0(12) . . . . ?
C8 P1 C14 C19 -49.9(7) . . . . ?
C7 P1 C14 C19 -160.3(6) . . . . ?
Pd1 P1 C14 C19 78.0(6) . . . . ?
C8 P1 C14 C15 136.7(6) . . . . ?
C7 P1 C14 C15 26.4(6) . . . . ?
Pd1 P1 C14 C15 -95.4(6) . . . . ?
C19 C14 C15 C16 1.1(11) . . . . ?
P1 C14 C15 C16 174.5(6) . . . . ?
C14 C15 C16 C17 0.3(12) . . . . ?
C15 C16 C17 C18 -0.5(12) . . . . ?
C16 C17 C18 C19 -0.7(12) . . . . ?
C15 C14 C19 C18 -2.3(11) . . . . ?
P1 C14 C19 C18 -175.6(6) . . . . ?
C17 C18 C19 C14 2.1(12) . . . . ?
O1 Pd1 O20 C20 117.4(4) . . . . ?
P1 Pd1 O20 C20 89.4(8) . . . . ?
P2 Pd1 O20 C20 -64.0(4) . . . . ?
O1 Pd1 O20 In1 -3.08(19) . . . . ?
P1 Pd1 O20 In1 -31.1(8) . . . . ?
P2 Pd1 O20 In1 175.52(16) . . . . ?
O2 In1 O20 C20 178.2(4) . . . . ?
O59 In1 O20 C20 -34.2(5) . . . . ?
O21 In1 O20 C20 -6.8(4) . . . . ?
O1 In1 O20 C20 -115.6(4) . . . . ?
Cl1 In1 O20 C20 85.3(4) . . . . ?
O2 In1 O20 Pd1 -63.3(2) . . . . ?
O59 In1 O20 Pd1 84.3(3) . . . . ?
O21 In1 O20 Pd1 111.7(2) . . . . ?
O1 In1 O20 Pd1 2.91(18) . . . . ?
Cl1 In1 O20 Pd1 -156.20(16) . . . . ?
Pd1 O20 C20 C21 -108.6(6) . . . . ?
In1 O20 C20 C21 6.2(7) . . . . ?
Pd1 O20 C20 C25 71.2(6) . . . . ?
In1 O20 C20 C25 -173.9(5) . . . . ?
O20 C20 C21 O21 -0.1(9) . . . . ?
C25 C20 C21 O21 -180.0(6) . . . . ?
O20 C20 C21 C22 -178.4(6) . . . . ?
C25 C20 C21 C22 1.8(10) . . . . ?
C22 C21 O21 In2 -22.6(10) . . . . ?
C20 C21 O21 In2 159.2(5) . . . . ?
C22 C21 O21 In1 171.8(5) . . . . ?
C20 C21 O21 In1 -6.3(8) . . . . ?
O2 In1 O21 C21 158.5(11) . . . . ?
O59 In1 O21 C21 169.2(5) . . . . ?
O20 In1 O21 C21 7.1(4) . . . . ?
O1 In1 O21 C21 75.5(5) . . . . ?
Cl1 In1 O21 C21 -87.3(4) . . . . ?
O2 In1 O21 In2 -10.3(13) . . . . ?
O59 In1 O21 In2 0.5(2) . . . . ?
O20 In1 O21 In2 -161.6(2) . . . . ?
O1 In1 O21 In2 -93.2(2) . . . . ?
Cl1 In1 O21 In2 103.96(19) . . . . ?
O21 C21 C22 C23 -179.9(7) . . . . ?
C20 C21 C22 C23 -1.8(11) . . . . ?
C21 C22 C23 C24 0.6(11) . . . . ?
C22 C23 C24 C25 0.7(11) . . . . ?
C23 C24 C25 C20 -0.8(11) . . . . ?
C23 C24 C25 C26 -179.9(7) . . . . ?
O20 C20 C25 C24 179.7(6) . . . . ?
C21 C20 C25 C24 -0.5(10) . . . . ?
O20 C20 C25 C26 -1.1(9) . . . . ?
C21 C20 C25 C26 178.7(6) . . . . ?
C24 C25 C26 P2 117.2(7) . . . . ?
C20 C25 C26 P2 -61.9(8) . . . . ?
C25 C26 P2 C33 -80.6(6) . . . . ?
C25 C26 P2 C27 166.7(5) . . . . ?
C25 C26 P2 Pd1 43.7(6) . . . . ?
O1 Pd1 P2 C33 134.8(9) . . . . ?
O20 Pd1 P2 C33 126.3(3) . . . . ?
P1 Pd1 P2 C33 -48.6(3) . . . . ?
O1 Pd1 P2 C27 -94.9(9) . . . . ?
O20 Pd1 P2 C27 -103.4(3) . . . . ?
P1 Pd1 P2 C27 81.8(3) . . . . ?
O1 Pd1 P2 C26 17.9(9) . . . . ?
O20 Pd1 P2 C26 9.5(3) . . . . ?
P1 Pd1 P2 C26 -165.4(3) . . . . ?
C33 P2 C27 C28 116.5(7) . . . . ?
C26 P2 C27 C28 -132.5(7) . . . . ?
Pd1 P2 C27 C28 -17.9(8) . . . . ?
C33 P2 C27 C32 -68.5(6) . . . . ?
C26 P2 C27 C32 42.5(7) . . . . ?
Pd1 P2 C27 C32 157.1(5) . . . . ?
C32 C27 C28 C29 -1.6(13) . . . . ?
P2 C27 C28 C29 173.4(7) . . . . ?
C27 C28 C29 C30 2.1(14) . . . . ?
C28 C29 C30 C31 -0.9(14) . . . . ?
C29 C30 C31 C32 -0.7(14) . . . . ?
C30 C31 C32 C27 1.2(12) . . . . ?
C28 C27 C32 C31 0.0(11) . . . . ?
P2 C27 C32 C31 -175.1(6) . . . . ?
C27 P2 C33 C38 7.1(7) . . . . ?
C26 P2 C33 C38 -101.7(6) . . . . ?
Pd1 P2 C33 C38 141.6(5) . . . . ?
C27 P2 C33 C34 -175.2(5) . . . . ?
C26 P2 C33 C34 76.1(6) . . . . ?
Pd1 P2 C33 C34 -40.7(6) . . . . ?
C38 C33 C34 C35 -0.8(11) . . . . ?
P2 C33 C34 C35 -178.7(6) . . . . ?
C33 C34 C35 C36 -0.6(12) . . . . ?
C34 C35 C36 C37 2.0(13) . . . . ?
C35 C36 C37 C38 -1.9(12) . . . . ?
C34 C33 C38 C37 0.9(11) . . . . ?
P2 C33 C38 C37 178.7(6) . . . . ?
C36 C37 C38 C33 0.4(12) . . . . ?
C21 O21 In2 O40 19.4(6) . . . . ?
In1 O21 In2 O40 -174.3(2) . . . . ?
C21 O21 In2 O59 -166.7(6) . . . . ?
In1 O21 In2 O59 -0.5(2) . . . . ?
C21 O21 In2 O58 169.7(5) . . . . ?
In1 O21 In2 O58 -24.0(4) . . . . ?
C21 O21 In2 O39 97.2(6) . . . . ?
In1 O21 In2 O39 -96.5(2) . . . . ?
C21 O21 In2 Cl2 -75.6(6) . . . . ?
In1 O21 In2 Cl2 90.64(19) . . . . ?
O58 Pd2 O39 C39 -116.9(4) . . . . ?
P3 Pd2 O39 C39 71.0(4) . . . . ?
P4 Pd2 O39 C39 -97.9(9) . . . . ?
O58 Pd2 O39 In2 -1.12(18) . . . . ?
P3 Pd2 O39 In2 -173.15(16) . . . . ?
P4 Pd2 O39 In2 17.9(10) . . . . ?
O40 In2 O39 C39 1.1(4) . . . . ?
O21 In2 O39 C39 -100.9(4) . . . . ?
O59 In2 O39 C39 -172.3(4) . . . . ?
O58 In2 O39 C39 115.7(4) . . . . ?
Cl2 In2 O39 C39 52.9(6) . . . . ?
O40 In2 O39 Pd2 -113.5(2) . . . . ?
O21 In2 O39 Pd2 144.5(2) . . . . ?
O59 In2 O39 Pd2 73.1(2) . . . . ?
O58 In2 O39 Pd2 1.08(18) . . . . ?
Cl2 In2 O39 Pd2 -61.7(5) . . . . ?
Pd2 O39 C39 C44 -70.9(6) . . . . ?
In2 O39 C39 C44 179.0(5) . . . . ?
Pd2 O39 C39 C40 110.4(6) . . . . ?
In2 O39 C39 C40 0.3(7) . . . . ?
O39 C39 C40 O40 -2.5(9) . . . . ?
C44 C39 C40 O40 178.9(6) . . . . ?
O39 C39 C40 C41 178.8(6) . . . . ?
C44 C39 C40 C41 0.1(10) . . . . ?
C41 C40 O40 In2 -177.9(5) . . . . ?
C39 C40 O40 In2 3.5(8) . . . . ?
O21 In2 O40 C40 91.4(4) . . . . ?
O59 In2 O40 C40 48.4(15) . . . . ?
O58 In2 O40 C40 -70.3(4) . . . . ?
O39 In2 O40 C40 -2.4(4) . . . . ?
Cl2 In2 O40 C40 -169.7(4) . . . . ?
O40 C40 C41 C42 -177.5(6) . . . . ?
C39 C40 C41 C42 1.2(10) . . . . ?
C40 C41 C42 C43 -0.7(12) . . . . ?
C41 C42 C43 C44 -1.1(12) . . . . ?
O39 C39 C44 C43 179.4(6) . . . . ?
C40 C39 C44 C43 -1.9(10) . . . . ?
O39 C39 C44 C45 -1.9(9) . . . . ?
C40 C39 C44 C45 176.8(6) . . . . ?
C42 C43 C44 C39 2.4(11) . . . . ?
C42 C43 C44 C45 -176.2(7) . . . . ?
C39 C44 C45 P3 57.8(8) . . . . ?
C43 C44 C45 P3 -123.6(7) . . . . ?
C44 C45 P3 C46 -147.2(6) . . . . ?
C44 C45 P3 C52 97.1(6) . . . . ?
C44 C45 P3 Pd2 -31.9(6) . . . . ?
O39 Pd2 P3 C46 89.8(3) . . . . ?
O58 Pd2 P3 C46 53.6(7) . . . . ?
P4 Pd2 P3 C46 -92.1(3) . . . . ?
O39 Pd2 P3 C52 -141.9(4) . . . . ?
O58 Pd2 P3 C52 -178.1(7) . . . . ?
P4 Pd2 P3 C52 36.1(3) . . . . ?
O39 Pd2 P3 C45 -20.2(3) . . . . ?
O58 Pd2 P3 C45 -56.4(7) . . . . ?
P4 Pd2 P3 C45 157.8(3) . . . . ?
C52 P3 C46 C47 7.7(8) . . . . ?
C45 P3 C46 C47 -106.6(7) . . . . ?
Pd2 P3 C46 C47 141.3(6) . . . . ?
C52 P3 C46 C51 -175.5(6) . . . . ?
C45 P3 C46 C51 70.2(7) . . . . ?
Pd2 P3 C46 C51 -41.9(7) . . . . ?
C51 C46 C47 C48 1.3(11) . . . . ?
P3 C46 C47 C48 178.0(6) . . . . ?
C46 C47 C48 C49 -2.0(13) . . . . ?
C47 C48 C49 C50 0.8(14) . . . . ?
C48 C49 C50 C51 1.2(15) . . . . ?
C49 C50 C51 C46 -1.9(14) . . . . ?
C47 C46 C51 C50 0.7(13) . . . . ?
P3 C46 C51 C50 -176.3(7) . . . . ?
C46 P3 C52 C57 -139.1(6) . . . . ?
C45 P3 C52 C57 -28.2(7) . . . . ?
Pd2 P3 C52 C57 92.5(6) . . . . ?
C46 P3 C52 C53 47.9(7) . . . . ?
C45 P3 C52 C53 158.9(6) . . . . ?
Pd2 P3 C52 C53 -80.5(6) . . . . ?
C57 C52 C53 C54 0.1(11) . . . . ?
P3 C52 C53 C54 173.1(6) . . . . ?
C52 C53 C54 C55 -1.4(12) . . . . ?
C53 C54 C55 C56 1.7(13) . . . . ?
C54 C55 C56 C57 -0.6(13) . . . . ?
C55 C56 C57 C52 -0.8(12) . . . . ?
C53 C52 C57 C56 1.0(11) . . . . ?
P3 C52 C57 C56 -172.0(6) . . . . ?
O39 Pd2 O58 C58 -117.2(4) . . . . ?
P3 Pd2 O58 C58 -80.5(7) . . . . ?
P4 Pd2 O58 C58 66.0(4) . . . . ?
O39 Pd2 O58 In2 1.15(19) . . . . ?
P3 Pd2 O58 In2 37.8(7) . . . . ?
P4 Pd2 O58 In2 -175.62(16) . . . . ?
O40 In2 O58 C58 -175.9(4) . . . . ?
O21 In2 O58 C58 34.8(5) . . . . ?
O59 In2 O58 C58 11.8(4) . . . . ?
O39 In2 O58 C58 114.7(4) . . . . ?
Cl2 In2 O58 C58 -79.9(4) . . . . ?
O40 In2 O58 Pd2 68.4(2) . . . . ?
O21 In2 O58 Pd2 -80.9(3) . . . . ?
O59 In2 O58 Pd2 -103.9(2) . . . . ?
O39 In2 O58 Pd2 -1.08(18) . . . . ?
Cl2 In2 O58 Pd2 164.38(15) . . . . ?
Pd2 O58 C58 C59 101.7(6) . . . . ?
In2 O58 C58 C59 -10.9(8) . . . . ?
Pd2 O58 C58 C63 -73.4(6) . . . . ?
In2 O58 C58 C63 174.0(5) . . . . ?
O58 C58 C59 O59 0.3(10) . . . . ?
C63 C58 C59 O59 175.4(6) . . . . ?
O58 C58 C59 C60 179.6(6) . . . . ?
C63 C58 C59 C60 -5.3(10) . . . . ?
C60 C59 O59 In1 13.9(11) . . . . ?
C58 C59 O59 In1 -166.9(5) . . . . ?
C60 C59 O59 In2 -168.5(6) . . . . ?
C58 C59 O59 In2 10.8(7) . . . . ?
O2 In1 O59 C59 -4.6(6) . . . . ?
O21 In1 O59 C59 177.2(6) . . . . ?
O20 In1 O59 C59 -154.8(6) . . . . ?
O1 In1 O59 C59 -81.9(6) . . . . ?
Cl1 In1 O59 C59 88.5(6) . . . . ?
O2 In1 O59 In2 177.7(2) . . . . ?
O21 In1 O59 In2 -0.5(2) . . . . ?
O20 In1 O59 In2 27.5(4) . . . . ?
O1 In1 O59 In2 100.4(2) . . . . ?
Cl1 In1 O59 In2 -89.24(19) . . . . ?
O40 In2 O59 C59 -133.1(12) . . . . ?
O21 In2 O59 C59 -177.8(5) . . . . ?
O58 In2 O59 C59 -12.2(4) . . . . ?
O39 In2 O59 C59 -83.6(4) . . . . ?
Cl2 In2 O59 C59 85.0(4) . . . . ?
O40 In2 O59 In1 45.2(14) . . . . ?
O21 In2 O59 In1 0.5(2) . . . . ?
O58 In2 O59 In1 166.1(2) . . . . ?
O39 In2 O59 In1 94.7(2) . . . . ?
Cl2 In2 O59 In1 -96.75(19) . . . . ?
O59 C59 C60 C61 -179.4(7) . . . . ?
C58 C59 C60 C61 1.4(11) . . . . ?
C59 C60 C61 C62 2.2(12) . . . . ?
C60 C61 C62 C63 -1.9(12) . . . . ?
C61 C62 C63 C58 -2.0(11) . . . . ?
C61 C62 C63 C64 178.0(7) . . . . ?
O58 C58 C63 C62 -179.2(6) . . . . ?
C59 C58 C63 C62 5.6(10) . . . . ?
O58 C58 C63 C64 0.8(9) . . . . ?
C59 C58 C63 C64 -174.4(6) . . . . ?
C62 C63 C64 P4 -116.5(7) . . . . ?
C58 C63 C64 P4 63.5(7) . . . . ?
C63 C64 P4 C65 -168.6(5) . . . . ?
C63 C64 P4 C71 78.1(6) . . . . ?
C63 C64 P4 Pd2 -44.1(6) . . . . ?
O39 Pd2 P4 C65 87.3(9) . . . . ?
O58 Pd2 P4 C65 106.1(3) . . . . ?
P3 Pd2 P4 C65 -81.4(3) . . . . ?
O39 Pd2 P4 C71 -144.0(8) . . . . ?
O58 Pd2 P4 C71 -125.2(3) . . . . ?
P3 Pd2 P4 C71 47.3(3) . . . . ?
O39 Pd2 P4 C64 -29.0(9) . . . . ?
O58 Pd2 P4 C64 -10.2(3) . . . . ?
P3 Pd2 P4 C64 162.3(3) . . . . ?
C71 P4 C65 C66 -95.7(7) . . . . ?
C64 P4 C65 C66 153.3(7) . . . . ?
Pd2 P4 C65 C66 36.7(8) . . . . ?
C71 P4 C65 C70 82.6(7) . . . . ?
C64 P4 C65 C70 -28.4(7) . . . . ?
Pd2 P4 C65 C70 -145.0(5) . . . . ?
C70 C65 C66 C67 0.0(12) . . . . ?
P4 C65 C66 C67 178.2(6) . . . . ?
C65 C66 C67 C68 0.1(13) . . . . ?
C66 C67 C68 C69 0.0(13) . . . . ?
C67 C68 C69 C70 -0.1(14) . . . . ?
C68 C69 C70 C65 0.1(13) . . . . ?
C66 C65 C70 C69 -0.1(12) . . . . ?
P4 C65 C70 C69 -178.4(6) . . . . ?
C65 P4 C71 C72 162.1(6) . . . . ?
C64 P4 C71 C72 -86.6(6) . . . . ?
Pd2 P4 C71 C72 28.8(6) . . . . ?
C65 P4 C71 C76 -18.0(7) . . . . ?
C64 P4 C71 C76 93.2(6) . . . . ?
Pd2 P4 C71 C76 -151.4(5) . . . . ?
C76 C71 C72 C73 1.6(11) . . . . ?
P4 C71 C72 C73 -178.6(6) . . . . ?
C71 C72 C73 C74 -1.3(12) . . . . ?
C72 C73 C74 C75 0.9(12) . . . . ?
C73 C74 C75 C76 -0.9(12) . . . . ?
C74 C75 C76 C71 1.2(12) . . . . ?
C72 C71 C76 C75 -1.5(11) . . . . ?
P4 C71 C76 C75 178.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.637
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.145

# start Validation Reply Form
_vrf_PLAT213_dg104_hy            
;
PROBLEM: Atom C63             has ADP max/min Ratio .....       11.7 prolat
RESPONSE: due to the not resolved (probable) disorder of the phenyl groups
;
_vrf_PLAT910_dg104_hy            
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....         25 Why ? 
RESPONSE: cutoff at theta(min) = 2.9 deg.
;
# end Validation Reply Form
#==============================================================================
# _eof # End of Crystallographic Information File

_database_code_depnum_ccdc_archive 'CCDC 990580'
