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

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

data_pd2baet
_database_code_depnum_ccdc_archive 'CCDC 1018942'
_audit_update_record             
;
2014-08-11 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C26 H38 O8 Pd2'
_chemical_formula_weight         691.36

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1943(10)
_cell_length_b                   21.6804(19)
_cell_length_c                   11.8179(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.9400(10)
_cell_angle_gamma                90
_cell_volume                     2833.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      2.5139
_cell_measurement_theta_max      27.5389
_cell_measurement_temperature    120(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.26
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.72


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_number            31569
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.514
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_number_total             6506
_reflns_number_gt                6075
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0210P)²+5.1032P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6506
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.53
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.09

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3828(4) 0.19086(15) 1.3012(3) 0.0404(8) Uani 1 d . .
H1A H 0.3695 0.1517 1.3352 0.061 Uiso 1 calc . .
H1B H 0.3386 0.2223 1.3343 0.061 Uiso 1 calc . .
H1C H 0.4675 0.2005 1.3152 0.061 Uiso 1 calc . .
C2 C 0.3401(3) 0.18785(13) 1.1742(2) 0.0287(6) Uani 1 d . .
C3 C 0.2274(3) 0.21193(13) 1.1294(3) 0.0321(7) Uani 1 d . .
H3 H 0.1826 0.2292 1.1814 0.039 Uiso 1 calc . .
C4 C 0.1749(3) 0.21271(13) 1.0146(3) 0.0305(7) Uani 1 d . .
C5 C 0.0484(3) 0.23679(18) 0.9816(3) 0.0475(9) Uani 1 d . .
H5A H 0.0233 0.2313 0.9008 0.071 Uiso 1 calc . .
H5B H 0.0463 0.2799 1 0.071 Uiso 1 calc . .
H5C H -0.0053 0.2146 1.0228 0.071 Uiso 1 calc . .
O1 O 0.4142(2) 0.16122(9) 1.11794(17) 0.0295(4) Uani 1 d . .
O2 O 0.22393(17) 0.19407(9) 0.93006(17) 0.0259(4) Uani 1 d . .
Pd1 Pd 0.38653(2) 0.15516(2) 0.94870(2) 0.01876(6) Uani 1 d . .
O3 O 0.54488(17) 0.11441(9) 0.96413(15) 0.0217(4) Uani 1 d . .
O4 O 0.36328(16) 0.15172(8) 0.78045(15) 0.0201(4) Uani 1 d . .
C6 C 0.6787(3) 0.01400(15) 1.1071(3) 0.0312(6) Uani 1 d . .
H6A H 0.6742 -0.0255 1.143 0.047 Uiso 1 calc . .
H6B H 0.602 0.0345 1.1017 0.047 Uiso 1 calc . .
H6C H 0.7398 0.0386 1.1521 0.047 Uiso 1 calc . .
C7 C 0.8309(3) -0.02895(15) 0.9951(3) 0.0337(7) Uani 1 d . .
H7A H 0.8942 -0.0043 1.0368 0.051 Uiso 1 calc . .
H7B H 0.8482 -0.0365 0.9193 0.051 Uiso 1 calc . .
H7C H 0.8259 -0.0675 1.034 0.051 Uiso 1 calc . .
C8 C 0.7106(2) 0.00520(12) 0.9878(2) 0.0219(5) Uani 1 d . .
H8 H 0.6477 -0.0204 0.9438 0.026 Uiso 1 calc . .
C9 C 0.7184(2) 0.06626(13) 0.9221(2) 0.0216(5) Uani 1 d . .
H9A H 0.7685 0.095 0.9714 0.026 Uiso 1 calc . .
H9B H 0.758 0.0583 0.8562 0.026 Uiso 1 calc . .
C10 C 0.5975(2) 0.09635(11) 0.8814(2) 0.0178(5) Uani 1 d . .
C11 C 0.5536(2) 0.10309(11) 0.7634(2) 0.0166(5) Uani 1 d . .
C12 C 0.4405(2) 0.13068(11) 0.7213(2) 0.0175(5) Uani 1 d . .
C13 C 0.4009(2) 0.13802(13) 0.5940(2) 0.0217(5) Uani 1 d . .
H13A H 0.3822 0.0983 0.56 0.033 Uiso 1 calc . .
H13B H 0.4648 0.1567 0.5605 0.033 Uiso 1 calc . .
H13C H 0.3303 0.1638 0.5805 0.033 Uiso 1 calc . .
C14 C 0.5297(2) -0.02060(12) 0.6712(2) 0.0221(5) Uani 1 d . .
H14A H 0.512 -0.0534 0.6165 0.033 Uiso 1 calc . .
H14B H 0.4566 0.0012 0.6783 0.033 Uiso 1 calc . .
H14C H 0.5636 -0.0376 0.7443 0.033 Uiso 1 calc . .
C15 C 0.6194(2) 0.02326(12) 0.6313(2) 0.0173(5) Uani 1 d . .
C16 C 0.6314(2) 0.08387(11) 0.6760(2) 0.0169(5) Uani 1 d . .
C17 C 0.7119(2) 0.12779(12) 0.6429(2) 0.0189(5) Uani 1 d . .
C18 C 0.7178(3) 0.19170(13) 0.6966(2) 0.0280(6) Uani 1 d . .
H18A H 0.6362 0.2044 0.7036 0.034 Uiso 1 calc . .
H18B H 0.7628 0.1888 0.7734 0.034 Uiso 1 calc . .
C19 C 0.7742(3) 0.24138(14) 0.6337(3) 0.0325(7) Uani 1 d . .
H19 H 0.8567 0.2289 0.6261 0.039 Uiso 1 calc . .
C20 C 0.7028(4) 0.25148(16) 0.5146(3) 0.0454(9) Uani 1 d . .
H20A H 0.6973 0.2133 0.4729 0.068 Uiso 1 calc . .
H20B H 0.743 0.2817 0.4747 0.068 Uiso 1 calc . .
H20C H 0.6229 0.2658 0.5211 0.068 Uiso 1 calc . .
C21 C 0.7800(4) 0.30179(15) 0.7028(3) 0.0483(9) Uani 1 d . .
H21A H 0.6994 0.3157 0.7073 0.072 Uiso 1 calc . .
H21B H 0.8217 0.3326 0.6657 0.072 Uiso 1 calc . .
H21C H 0.8225 0.2947 0.7787 0.072 Uiso 1 calc . .
O5 O 0.67866(16) -0.00064(8) 0.55788(15) 0.0197(4) Uani 1 d . .
O6 O 0.78405(17) 0.12026(8) 0.57053(16) 0.0214(4) Uani 1 d . .
Pd2 Pd 0.80349(2) 0.04326(2) 0.48629(2) 0.01720(5) Uani 1 d . .
O7 O 0.82667(17) -0.03527(9) 0.40524(16) 0.0225(4) Uani 1 d . .
O8 O 0.92841(17) 0.08934(9) 0.41840(16) 0.0240(4) Uani 1 d . .
C22 C 0.9223(3) -0.10724(14) 0.3009(3) 0.0284(6) Uani 1 d . .
H22A H 0.966 -0.1316 0.3615 0.043 Uiso 1 calc . .
H22B H 0.9658 -0.1065 0.237 0.043 Uiso 1 calc . .
H22C H 0.8437 -0.1249 0.2775 0.043 Uiso 1 calc . .
C23 C 0.9090(2) -0.04253(13) 0.3430(2) 0.0222(5) Uani 1 d . .
C24 C 0.9883(2) 0.00274(13) 0.3154(2) 0.0241(6) Uani 1 d . .
H24 H 1.0421 -0.009 0.2668 0.029 Uiso 1 calc . .
C25 C 0.9953(2) 0.06403(13) 0.3535(2) 0.0235(5) Uani 1 d . .
C26 C 1.0916(3) 0.10561(15) 0.3201(3) 0.0357(7) Uani 1 d . .
H26A H 1.056 0.1441 0.2927 0.054 Uiso 1 calc . .
H26B H 1.1279 0.0863 0.2606 0.054 Uiso 1 calc . .
H26C H 1.1523 0.1129 0.3855 0.054 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C2 1.504(4) . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C2 O1 1.279(3) . ?
C2 C3 1.392(5) . ?
C3 C4 1.392(5) . ?
C3 H3 0.93 . ?
C4 O2 1.278(3) . ?
C4 C5 1.504(5) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
O1 Pd1 1.9802(19) . ?
O2 Pd1 1.9871(19) . ?
Pd1 O3 1.9635(18) . ?
Pd1 O4 1.9663(17) . ?
O3 C10 1.278(3) . ?
O4 C12 1.277(3) . ?
C6 C8 1.520(4) . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 C8 1.527(4) . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 C9 1.544(4) . ?
C8 H8 0.98 . ?
C9 C10 1.512(4) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 C11 1.413(3) . ?
C11 C12 1.419(3) . ?
C11 C16 1.508(3) . ?
C12 C13 1.509(3) . ?
C13 H13A 0.96 . ?
C13 H13B 0.96 . ?
C13 H13C 0.96 . ?
C14 C15 1.510(4) . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 O5 1.281(3) . ?
C15 C16 1.415(3) . ?
C16 C17 1.408(4) . ?
C17 O6 1.275(3) . ?
C17 C18 1.521(4) . ?
C18 C19 1.502(4) . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 C20 1.523(5) . ?
C19 C21 1.540(4) . ?
C19 H19 0.98 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
O5 Pd2 1.9854(18) . ?
O6 Pd2 1.9729(18) . ?
Pd2 O8 1.9865(19) . ?
Pd2 O7 1.9902(18) . ?
O7 C23 1.275(3) . ?
O8 C25 1.277(3) . ?
C22 C23 1.503(4) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 C24 1.396(4) . ?
C24 C25 1.401(4) . ?
C24 H24 0.93 . ?
C25 C26 1.504(4) . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 126.5(3) . . ?
O1 C2 C1 114.0(3) . . ?
C3 C2 C1 119.5(3) . . ?
C4 C3 C2 126.5(3) . . ?
C4 C3 H3 116.7 . . ?
C2 C3 H3 116.7 . . ?
O2 C4 C3 126.2(3) . . ?
O2 C4 C5 114.1(3) . . ?
C3 C4 C5 119.7(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 O1 Pd1 122.9(2) . . ?
C4 O2 Pd1 123.0(2) . . ?
O3 Pd1 O4 93.01(7) . . ?
O3 Pd1 O1 86.48(8) . . ?
O4 Pd1 O1 177.85(8) . . ?
O3 Pd1 O2 178.13(8) . . ?
O4 Pd1 O2 85.93(8) . . ?
O1 Pd1 O2 94.63(8) . . ?
C10 O3 Pd1 125.68(17) . . ?
C12 O4 Pd1 124.95(17) . . ?
C8 C6 H6A 109.5 . . ?
C8 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C8 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 C7 109.9(2) . . ?
C6 C8 C9 113.5(2) . . ?
C7 C8 C9 109.0(2) . . ?
C6 C8 H8 108.1 . . ?
C7 C8 H8 108.1 . . ?
C9 C8 H8 108.1 . . ?
C10 C9 C8 114.4(2) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
O3 C10 C11 126.3(2) . . ?
O3 C10 C9 112.7(2) . . ?
C11 C10 C9 121.0(2) . . ?
C10 C11 C12 123.0(2) . . ?
C10 C11 C16 119.9(2) . . ?
C12 C11 C16 117.1(2) . . ?
O4 C12 C11 127.0(2) . . ?
O4 C12 C13 112.9(2) . . ?
C11 C12 C13 120.1(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 C16 126.8(2) . . ?
O5 C15 C14 113.3(2) . . ?
C16 C15 C14 119.8(2) . . ?
C17 C16 C15 123.5(2) . . ?
C17 C16 C11 117.8(2) . . ?
C15 C16 C11 118.7(2) . . ?
O6 C17 C16 126.8(2) . . ?
O6 C17 C18 113.9(2) . . ?
C16 C17 C18 119.3(2) . . ?
C19 C18 C17 116.2(2) . . ?
C19 C18 H18A 108.2 . . ?
C17 C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
C17 C18 H18B 108.2 . . ?
H18A C18 H18B 107.4 . . ?
C18 C19 C20 111.1(3) . . ?
C18 C19 C21 109.5(3) . . ?
C20 C19 C21 109.9(3) . . ?
C18 C19 H19 108.7 . . ?
C20 C19 H19 108.7 . . ?
C21 C19 H19 108.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 O5 Pd2 124.59(16) . . ?
C17 O6 Pd2 125.31(17) . . ?
O6 Pd2 O5 92.90(7) . . ?
O6 Pd2 O8 85.30(8) . . ?
O5 Pd2 O8 178.15(7) . . ?
O6 Pd2 O7 178.29(8) . . ?
O5 Pd2 O7 87.02(7) . . ?
O8 Pd2 O7 94.78(8) . . ?
C23 O7 Pd2 122.90(18) . . ?
C25 O8 Pd2 122.84(18) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C23 C24 126.2(3) . . ?
O7 C23 C22 115.1(2) . . ?
C24 C23 C22 118.7(2) . . ?
C23 C24 C25 126.7(2) . . ?
C23 C24 H24 116.6 . . ?
C25 C24 H24 116.6 . . ?
O8 C25 C24 126.3(3) . . ?
O8 C25 C26 114.3(3) . . ?
C24 C25 C26 119.4(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
O1 C2 C3 C4 -1.4(5) . . . . ?
C1 C2 C3 C4 -179.9(3) . . . . ?
C2 C3 C4 O2 -3.6(5) . . . . ?
C2 C3 C4 C5 175.9(3) . . . . ?
C3 C2 O1 Pd1 5.2(4) . . . . ?
C1 C2 O1 Pd1 -176.1(2) . . . . ?
C3 C4 O2 Pd1 3.4(4) . . . . ?
C5 C4 O2 Pd1 -176.1(2) . . . . ?
C6 C8 C9 C10 -72.5(3) . . . . ?
C7 C8 C9 C10 164.6(2) . . . . ?
Pd1 O3 C10 C11 1.3(4) . . . . ?
Pd1 O3 C10 C9 -179.62(16) . . . . ?
C8 C9 C10 O3 65.4(3) . . . . ?
C8 C9 C10 C11 -115.4(3) . . . . ?
O3 C10 C11 C12 -1.3(4) . . . . ?
C9 C10 C11 C12 179.6(2) . . . . ?
O3 C10 C11 C16 175.0(2) . . . . ?
C9 C10 C11 C16 -4.0(4) . . . . ?
Pd1 O4 C12 C11 3.5(4) . . . . ?
Pd1 O4 C12 C13 -176.06(16) . . . . ?
C10 C11 C12 O4 -1.3(4) . . . . ?
C16 C11 C12 O4 -177.8(2) . . . . ?
C10 C11 C12 C13 178.2(2) . . . . ?
C16 C11 C12 C13 1.8(3) . . . . ?
O5 C15 C16 C17 1.0(4) . . . . ?
C14 C15 C16 C17 -179.5(2) . . . . ?
O5 C15 C16 C11 -179.4(2) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C10 C11 C16 C17 -88.0(3) . . . . ?
C12 C11 C16 C17 88.6(3) . . . . ?
C10 C11 C16 C15 92.4(3) . . . . ?
C12 C11 C16 C15 -91.1(3) . . . . ?
C15 C16 C17 O6 -0.1(4) . . . . ?
C11 C16 C17 O6 -179.7(2) . . . . ?
C15 C16 C17 C18 -179.9(2) . . . . ?
C11 C16 C17 C18 0.5(4) . . . . ?
O6 C17 C18 C19 18.5(4) . . . . ?
C16 C17 C18 C19 -161.7(3) . . . . ?
C17 C18 C19 C20 61.8(4) . . . . ?
C17 C18 C19 C21 -176.6(3) . . . . ?
C16 C15 O5 Pd2 -0.7(4) . . . . ?
C14 C15 O5 Pd2 179.80(16) . . . . ?
C16 C17 O6 Pd2 -0.9(4) . . . . ?
C18 C17 O6 Pd2 178.81(18) . . . . ?
Pd2 O7 C23 C24 -4.7(4) . . . . ?
Pd2 O7 C23 C22 172.64(17) . . . . ?
O7 C23 C24 C25 2.1(5) . . . . ?
C22 C23 C24 C25 -175.1(3) . . . . ?
Pd2 O8 C25 C24 3.5(4) . . . . ?
Pd2 O8 C25 C26 -174.64(19) . . . . ?
C23 C24 C25 O8 -1.5(5) . . . . ?
C23 C24 C25 C26 176.6(3) . . . . ?

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
C1 H1B O2 0.96 2.58 3.542(4) 178 4_566
C13 H13A O5 0.96 2.57 3.520(3) 171.6 3_656
C22 H22C O4 0.96 2.38 3.335(3) 170.6 3_656
C1 H1B O2 0.96 2.58 3.542(4) 178 4_566
C13 H13A O5 0.96 2.57 3.520(3) 171.6 3_656
C22 H22C O4 0.96 2.38 3.335(3) 170.6 3_656
C1 H1B O2 0.96 2.58 3.542(4) 178 4_566
C13 H13A O5 0.96 2.57 3.520(3) 171.6 3_656
C22 H22C O4 0.96 2.38 3.335(3) 170.6 3_656

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane and dichloromethane'
