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

#######################################################################
#
#                 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.
#
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#  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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#  data retrieval see:
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data_m111124b1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H42 Cl3 N3 O Pd'
_chemical_formula_weight         757.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   43.60(5)
_cell_length_b                   8.783(9)
_cell_length_c                   18.47(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.27(2)
_cell_angle_gamma                90.00
_cell_volume                     6886(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    10207
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      28.1

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3120
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8554
_exptl_absorpt_correction_T_max  0.9095
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24551
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         27.98
_reflns_number_total             8239
_reflns_number_gt                6993
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'

_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)+(0.1401P)²+36.5811P] 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         8239
_refine_ls_number_parameters     433
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.2087
_refine_ls_wR_factor_gt          0.2005
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.002
_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 0.398453(7) 0.68847(3) 0.868630(18) 0.01965(14) Uani 1 1 d . . .
O1 O 0.36100(7) 0.6216(4) 0.78365(18) 0.0249(6) Uani 1 1 d . . .
N1 N 0.38024(9) 0.5743(4) 0.9466(2) 0.0265(8) Uani 1 1 d . . .
N2 N 0.39937(9) 0.8175(4) 0.7226(2) 0.0236(8) Uani 1 1 d . . .
N3 N 0.44704(9) 0.7942(4) 0.7843(2) 0.0215(7) Uani 1 1 d . . .
C1 C 0.36558(10) 0.8229(5) 0.7006(3) 0.0241(9) Uani 1 1 d . . .
C2 C 0.34807(10) 0.7203(5) 0.7328(3) 0.0237(9) Uani 1 1 d . . .
C3 C 0.31440(11) 0.7281(6) 0.7057(3) 0.0287(10) Uani 1 1 d . . .
C4 C 0.30223(12) 0.8306(6) 0.6502(3) 0.0344(12) Uani 1 1 d . . .
H4A H 0.2801 0.8309 0.6311 0.041 Uiso 1 1 calc R . .
C5 C 0.32015(12) 0.9343(6) 0.6200(3) 0.0359(11) Uani 1 1 d . A .
C6 C 0.35231(12) 0.9305(6) 0.6471(3) 0.0323(10) Uani 1 1 d . . .
H6A H 0.3654 1.0009 0.6293 0.039 Uiso 1 1 calc R . .
C7 C 0.29334(11) 0.6261(7) 0.7404(3) 0.0382(12) Uani 1 1 d . . .
C8 C 0.30129(15) 0.4586(7) 0.7323(4) 0.0547(17) Uani 1 1 d . . .
H8A H 0.2987 0.4340 0.6795 0.082 Uiso 1 1 calc R . .
H8B H 0.2871 0.3949 0.7536 0.082 Uiso 1 1 calc R . .
H8C H 0.3231 0.4395 0.7587 0.082 Uiso 1 1 calc R . .
C9 C 0.29708(14) 0.6709(8) 0.8231(4) 0.0466(15) Uani 1 1 d . . .
H9A H 0.2916 0.7786 0.8263 0.070 Uiso 1 1 calc R . .
H9B H 0.3189 0.6543 0.8500 0.070 Uiso 1 1 calc R . .
H9C H 0.2830 0.6082 0.8452 0.070 Uiso 1 1 calc R . .
C10 C 0.25838(13) 0.6439(10) 0.7036(4) 0.0621(19) Uani 1 1 d . . .
H10A H 0.2548 0.6164 0.6509 0.093 Uiso 1 1 calc R . .
H10B H 0.2520 0.7498 0.7080 0.093 Uiso 1 1 calc R . .
H10C H 0.2460 0.5768 0.7282 0.093 Uiso 1 1 calc R . .
C11 C 0.30374(13) 1.0496(6) 0.5622(3) 0.0522(17) Uani 1 1 d D . .
C12 C 0.2754(3) 1.1204(12) 0.5942(6) 0.042(2) Uani 0.50 1 d PDU A 1
H12A H 0.2657 1.0398 0.6181 0.064 Uiso 0.50 1 calc PR A 1
H12B H 0.2596 1.1646 0.5533 0.064 Uiso 0.50 1 calc PR A 1
H12C H 0.2838 1.1997 0.6307 0.064 Uiso 0.50 1 calc PR A 1
C13 C 0.2793(4) 0.977(3) 0.5001(9) 0.048(5) Uani 0.50 1 d PDU A 1
H13A H 0.2899 0.9199 0.4673 0.072 Uiso 0.50 1 calc PR A 1
H13B H 0.2661 1.0566 0.4714 0.072 Uiso 0.50 1 calc PR A 1
H13C H 0.2661 0.9078 0.5213 0.072 Uiso 0.50 1 calc PR A 1
C14 C 0.3227(3) 1.1872(10) 0.5558(7) 0.040(2) Uani 0.50 1 d PDU A 1
H14A H 0.3410 1.1583 0.5362 0.060 Uiso 0.50 1 calc PR A 1
H14B H 0.3300 1.2336 0.6050 0.060 Uiso 0.50 1 calc PR A 1
H14C H 0.3098 1.2604 0.5221 0.060 Uiso 0.50 1 calc PR A 1
C12' C 0.2984(4) 1.1968(12) 0.5963(8) 0.059(3) Uani 0.50 1 d PDU A 2
H12D H 0.3167 1.2629 0.5990 0.088 Uiso 0.50 1 calc PR A 2
H12E H 0.2953 1.1789 0.6465 0.088 Uiso 0.50 1 calc PR A 2
H12F H 0.2796 1.2458 0.5660 0.088 Uiso 0.50 1 calc PR A 2
C13' C 0.2872(4) 0.971(2) 0.4913(8) 0.035(3) Uani 0.50 1 d PDU A 2
H13D H 0.3029 0.9249 0.4677 0.053 Uiso 0.50 1 calc PR A 2
H13E H 0.2748 1.0459 0.4574 0.053 Uiso 0.50 1 calc PR A 2
H13F H 0.2733 0.8919 0.5027 0.053 Uiso 0.50 1 calc PR A 2
C14' C 0.3285(3) 1.1095(16) 0.5173(7) 0.060(3) Uani 0.50 1 d PDU A 2
H14D H 0.3417 1.0247 0.5082 0.090 Uiso 0.50 1 calc PR A 2
H14E H 0.3418 1.1882 0.5464 0.090 Uiso 0.50 1 calc PR A 2
H14F H 0.3172 1.1525 0.4697 0.090 Uiso 0.50 1 calc PR A 2
C15 C 0.41885(11) 0.8489(6) 0.6743(3) 0.0312(10) Uani 1 1 d . . .
H15A H 0.4122 0.8762 0.6233 0.037 Uiso 1 1 calc R . .
C16 C 0.44856(11) 0.8337(6) 0.7127(3) 0.0292(10) Uani 1 1 d . . .
H16A H 0.4671 0.8474 0.6946 0.035 Uiso 1 1 calc R . .
C17 C 0.41672(10) 0.7821(5) 0.7910(2) 0.0211(8) Uani 1 1 d . . .
C18 C 0.47462(9) 0.7671(5) 0.8419(2) 0.0198(8) Uani 1 1 d . . .
C19 C 0.48570(11) 0.6193(5) 0.8550(3) 0.0246(9) Uani 1 1 d . . .
C20 C 0.51276(12) 0.5966(5) 0.9107(3) 0.0298(10) Uani 1 1 d . . .
H20A H 0.5209 0.4965 0.9207 0.036 Uiso 1 1 calc R . .
C21 C 0.52811(11) 0.7177(6) 0.9519(3) 0.0281(10) Uani 1 1 d . . .
C22 C 0.51616(10) 0.8637(5) 0.9371(2) 0.0226(8) Uani 1 1 d . . .
H22A H 0.5265 0.9463 0.9659 0.027 Uiso 1 1 calc R . .
C23 C 0.48943(9) 0.8921(5) 0.8815(2) 0.0198(8) Uani 1 1 d . . .
C24 C 0.47719(11) 1.0506(5) 0.8645(3) 0.0262(9) Uani 1 1 d . . .
H24A H 0.4906 1.1224 0.8983 0.039 Uiso 1 1 calc R . .
H24B H 0.4556 1.0570 0.8712 0.039 Uiso 1 1 calc R . .
H24C H 0.4774 1.0762 0.8130 0.039 Uiso 1 1 calc R . .
C25 C 0.46921(13) 0.4871(6) 0.8107(3) 0.0361(11) Uani 1 1 d . . .
H25A H 0.4804 0.3927 0.8282 0.054 Uiso 1 1 calc R . .
H25B H 0.4689 0.5020 0.7579 0.054 Uiso 1 1 calc R . .
H25C H 0.4475 0.4806 0.8170 0.054 Uiso 1 1 calc R . .
C26 C 0.55805(13) 0.6904(7) 1.0096(3) 0.0421(14) Uani 1 1 d . . .
H26A H 0.5658 0.7872 1.0332 0.063 Uiso 1 1 calc R . .
H26B H 0.5739 0.6463 0.9859 0.063 Uiso 1 1 calc R . .
H26C H 0.5539 0.6199 1.0473 0.063 Uiso 1 1 calc R . .
C27 C 0.43088(11) 0.7606(6) 0.9596(2) 0.0268(9) Uani 1 1 d . . .
H27A H 0.4514 0.7106 0.9617 0.032 Uiso 1 1 calc R . .
H27B H 0.4338 0.8721 0.9573 0.032 Uiso 1 1 calc R . .
C28 C 0.41883(11) 0.7193(5) 1.0279(3) 0.0277(9) Uani 1 1 d . . .
C29 C 0.43131(13) 0.7699(7) 1.0988(3) 0.0349(11) Uani 1 1 d . . .
H29A H 0.4479 0.8425 1.1074 0.042 Uiso 1 1 calc R . .
C30 C 0.41954(14) 0.7145(7) 1.1594(3) 0.0413(13) Uani 1 1 d . . .
H30A H 0.4284 0.7518 1.2080 0.050 Uiso 1 1 calc R . .
C31 C 0.39577(14) 0.6086(7) 1.1499(3) 0.0438(14) Uani 1 1 d . . .
H31A H 0.3886 0.5718 1.1916 0.053 Uiso 1 1 calc R . .
C32 C 0.38223(12) 0.5557(6) 1.0789(3) 0.0361(12) Uani 1 1 d . . .
C33 C 0.35707(13) 0.4509(6) 1.0615(4) 0.0434(14) Uani 1 1 d . . .
H33A H 0.3484 0.4100 1.1000 0.052 Uiso 1 1 calc R . .
C34 C 0.34535(13) 0.4089(6) 0.9906(4) 0.0419(13) Uani 1 1 d . . .
H34A H 0.3289 0.3354 0.9793 0.050 Uiso 1 1 calc R . .
C35 C 0.35742(12) 0.4737(6) 0.9330(3) 0.0342(11) Uani 1 1 d . . .
H35A H 0.3488 0.4438 0.8831 0.041 Uiso 1 1 calc R . .
C36 C 0.39328(11) 0.6145(5) 1.0182(3) 0.0273(9) Uani 1 1 d . . .
Cl1 Cl 0.38500(4) 0.18440(18) 0.81139(10) 0.0542(4) Uani 1 1 d U . .
Cl2 Cl 0.32403(6) 0.1049(3) 0.82635(16) 0.0898(7) Uani 1 1 d U . .
Cl3 Cl 0.37121(13) 0.0528(6) 0.9474(3) 0.1754(19) Uani 1 1 d U . .
C37 C 0.36229(17) 0.0642(8) 0.8542(4) 0.0565(17) Uani 1 1 d . . .
H37A H 0.3650 -0.0408 0.8356 0.068 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 C17 1.973(5) . ?
Pd1 C27 2.033(5) . ?
Pd1 N1 2.059(4) . ?
Pd1 O1 2.073(3) . ?
O1 C2 1.307(6) . ?
N1 C35 1.311(6) . ?
N1 C36 1.360(7) . ?
N2 C17 1.351(6) . ?
N2 C15 1.394(6) . ?
N2 C1 1.436(6) . ?
N3 C17 1.360(6) . ?
N3 C16 1.383(6) . ?
N3 C18 1.431(6) . ?
C1 C6 1.394(7) . ?
C1 C2 1.399(7) . ?
C2 C3 1.440(6) . ?
C3 C4 1.375(8) . ?
C3 C7 1.525(8) . ?
C4 C5 1.398(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.377(7) . ?
C5 C11 1.526(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.527(9) . ?
C7 C10 1.528(8) . ?
C7 C9 1.550(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12' 1.480(9) . ?
C11 C14 1.485(8) . ?
C11 C13' 1.508(9) . ?
C11 C13 1.515(9) . ?
C11 C14' 1.594(9) . ?
C11 C12 1.611(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15 C16 1.333(7) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C18 C19 1.387(6) . ?
C18 C23 1.393(6) . ?
C19 C20 1.391(7) . ?
C19 C25 1.505(7) . ?
C20 C21 1.387(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.387(7) . ?
C21 C26 1.503(7) . ?
C22 C23 1.389(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.498(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.517(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.373(7) . ?
C28 C36 1.424(7) . ?
C29 C30 1.421(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.374(9) . ?
C30 H30A 0.9500 . ?
C31 C32 1.390(9) . ?
C31 H31A 0.9500 . ?
C32 C33 1.411(8) . ?
C32 C36 1.416(6) . ?
C33 C34 1.343(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.411(7) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
Cl1 C37 1.755(7) . ?
Cl2 C37 1.668(7) . ?
Cl3 C37 1.680(9) . ?
C37 H37A 1.0000 . ?

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
C17 Pd1 C27 98.70(19) . . ?
C17 Pd1 N1 175.48(17) . . ?
C27 Pd1 N1 83.09(19) . . ?
C17 Pd1 O1 86.94(17) . . ?
C27 Pd1 O1 172.50(16) . . ?
N1 Pd1 O1 91.65(16) . . ?
C2 O1 Pd1 119.4(3) . . ?
C35 N1 C36 119.4(4) . . ?
C35 N1 Pd1 126.3(4) . . ?
C36 N1 Pd1 114.3(3) . . ?
C17 N2 C15 110.6(4) . . ?
C17 N2 C1 126.2(4) . . ?
C15 N2 C1 123.2(4) . . ?
C17 N3 C16 111.5(4) . . ?
C17 N3 C18 126.0(4) . . ?
C16 N3 C18 122.4(4) . . ?
C6 C1 C2 124.1(4) . . ?
C6 C1 N2 117.1(4) . . ?
C2 C1 N2 118.8(4) . . ?
O1 C2 C1 123.1(4) . . ?
O1 C2 C3 121.2(4) . . ?
C1 C2 C3 115.7(4) . . ?
C4 C3 C2 118.6(5) . . ?
C4 C3 C7 122.0(4) . . ?
C2 C3 C7 119.3(5) . . ?
C3 C4 C5 124.7(5) . . ?
C3 C4 H4A 117.7 . . ?
C5 C4 H4A 117.7 . . ?
C6 C5 C4 117.1(5) . . ?
C6 C5 C11 123.0(5) . . ?
C4 C5 C11 119.8(5) . . ?
C5 C6 C1 119.8(5) . . ?
C5 C6 H6A 120.1 . . ?
C1 C6 H6A 120.1 . . ?
C3 C7 C8 110.7(4) . . ?
C3 C7 C10 112.8(5) . . ?
C8 C7 C10 106.3(5) . . ?
C3 C7 C9 109.1(4) . . ?
C8 C7 C9 111.5(6) . . ?
C10 C7 C9 106.4(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12' C11 C14 57.9(8) . . ?
C12' C11 C13' 132.7(11) . . ?
C14 C11 C13' 117.8(11) . . ?
C12' C11 C13 122.5(12) . . ?
C14 C11 C13 126.2(12) . . ?
C13' C11 C13 15.9(11) . . ?
C12' C11 C5 112.1(7) . . ?
C14 C11 C5 114.5(6) . . ?
C13' C11 C5 111.0(10) . . ?
C13 C11 C5 112.7(11) . . ?
C12' C11 C14' 97.2(9) . . ?
C14 C11 C14' 40.0(7) . . ?
C13' C11 C14' 86.8(10) . . ?
C13 C11 C14' 100.8(10) . . ?
C5 C11 C14' 108.6(6) . . ?
C12' C11 C12 45.4(8) . . ?
C14 C11 C12 101.7(7) . . ?
C13' C11 C12 104.0(8) . . ?
C13 C11 C12 88.6(9) . . ?
C5 C11 C12 105.9(6) . . ?
C14' C11 C12 137.0(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12' H12D 109.5 . . ?
C11 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11 C13' H13D 109.5 . . ?
C11 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C11 C14' H14D 109.5 . . ?
C11 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C11 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C16 C15 N2 107.4(4) . . ?
C16 C15 H15A 126.3 . . ?
N2 C15 H15A 126.3 . . ?
C15 C16 N3 106.3(4) . . ?
C15 C16 H16A 126.8 . . ?
N3 C16 H16A 126.8 . . ?
N2 C17 N3 104.2(4) . . ?
N2 C17 Pd1 122.9(3) . . ?
N3 C17 Pd1 131.4(3) . . ?
C19 C18 C23 123.0(4) . . ?
C19 C18 N3 119.0(4) . . ?
C23 C18 N3 118.0(4) . . ?
C18 C19 C20 117.8(4) . . ?
C18 C19 C25 121.6(4) . . ?
C20 C19 C25 120.7(4) . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C22 C21 C20 119.3(4) . . ?
C22 C21 C26 120.8(5) . . ?
C20 C21 C26 119.9(5) . . ?
C21 C22 C23 121.7(4) . . ?
C21 C22 H22A 119.2 . . ?
C23 C22 H22A 119.2 . . ?
C22 C23 C18 117.1(4) . . ?
C22 C23 C24 121.3(4) . . ?
C18 C23 C24 121.5(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Pd1 107.8(3) . . ?
C28 C27 H27A 110.2 . . ?
Pd1 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
Pd1 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C29 C28 C36 117.2(4) . . ?
C29 C28 C27 125.4(5) . . ?
C36 C28 C27 117.4(4) . . ?
C28 C29 C30 120.4(6) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C31 C30 C29 122.0(6) . . ?
C31 C30 H30A 119.0 . . ?
C29 C30 H30A 119.0 . . ?
C30 C31 C32 119.5(5) . . ?
C30 C31 H31A 120.3 . . ?
C32 C31 H31A 120.3 . . ?
C31 C32 C33 124.9(5) . . ?
C31 C32 C36 118.6(5) . . ?
C33 C32 C36 116.4(5) . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C35 120.0(5) . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
N1 C35 C34 121.7(5) . . ?
N1 C35 H35A 119.2 . . ?
C34 C35 H35A 119.2 . . ?
N1 C36 C32 122.2(5) . . ?
N1 C36 C28 115.5(4) . . ?
C32 C36 C28 122.3(5) . . ?
Cl2 C37 Cl3 108.0(4) . . ?
Cl2 C37 Cl1 111.1(4) . . ?
Cl3 C37 Cl1 118.4(5) . . ?
Cl2 C37 H37A 106.2 . . ?
Cl3 C37 H37A 106.2 . . ?
Cl1 C37 H37A 106.2 . . ?

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
C17 Pd1 O1 C2 -47.0(3) . . . . ?
C27 Pd1 O1 C2 92.0(13) . . . . ?
N1 Pd1 O1 C2 137.3(3) . . . . ?
C17 Pd1 N1 C35 -58(2) . . . . ?
C27 Pd1 N1 C35 -172.1(4) . . . . ?
O1 Pd1 N1 C35 13.3(4) . . . . ?
C17 Pd1 N1 C36 124(2) . . . . ?
C27 Pd1 N1 C36 10.0(3) . . . . ?
O1 Pd1 N1 C36 -164.6(3) . . . . ?
C17 N2 C1 C6 147.0(5) . . . . ?
C15 N2 C1 C6 -33.2(6) . . . . ?
C17 N2 C1 C2 -33.8(6) . . . . ?
C15 N2 C1 C2 146.0(5) . . . . ?
Pd1 O1 C2 C1 42.3(5) . . . . ?
Pd1 O1 C2 C3 -138.6(3) . . . . ?
C6 C1 C2 O1 -179.1(4) . . . . ?
N2 C1 C2 O1 1.8(6) . . . . ?
C6 C1 C2 C3 1.7(7) . . . . ?
N2 C1 C2 C3 -177.4(4) . . . . ?
O1 C2 C3 C4 -177.7(4) . . . . ?
C1 C2 C3 C4 1.5(6) . . . . ?
O1 C2 C3 C7 3.9(6) . . . . ?
C1 C2 C3 C7 -176.9(4) . . . . ?
C2 C3 C4 C5 -3.1(7) . . . . ?
C7 C3 C4 C5 175.3(5) . . . . ?
C3 C4 C5 C6 1.3(8) . . . . ?
C3 C4 C5 C11 -176.0(5) . . . . ?
C4 C5 C6 C1 2.0(7) . . . . ?
C11 C5 C6 C1 179.2(5) . . . . ?
C2 C1 C6 C5 -3.6(7) . . . . ?
N2 C1 C6 C5 175.6(4) . . . . ?
C4 C3 C7 C8 122.7(6) . . . . ?
C2 C3 C7 C8 -59.0(6) . . . . ?
C4 C3 C7 C10 3.7(7) . . . . ?
C2 C3 C7 C10 -177.9(5) . . . . ?
C4 C3 C7 C9 -114.3(5) . . . . ?
C2 C3 C7 C9 64.1(6) . . . . ?
C6 C5 C11 C12' -83.3(10) . . . . ?
C4 C5 C11 C12' 93.9(9) . . . . ?
C6 C5 C11 C14 -19.7(9) . . . . ?
C4 C5 C11 C14 157.4(7) . . . . ?
C6 C5 C11 C13' 116.7(9) . . . . ?
C4 C5 C11 C13' -66.1(10) . . . . ?
C6 C5 C11 C13 133.7(9) . . . . ?
C4 C5 C11 C13 -49.1(11) . . . . ?
C6 C5 C11 C14' 22.9(9) . . . . ?
C4 C5 C11 C14' -159.9(7) . . . . ?
C6 C5 C11 C12 -131.0(7) . . . . ?
C4 C5 C11 C12 46.2(7) . . . . ?
C17 N2 C15 C16 -0.3(6) . . . . ?
C1 N2 C15 C16 179.9(4) . . . . ?
N2 C15 C16 N3 -0.4(6) . . . . ?
C17 N3 C16 C15 0.9(6) . . . . ?
C18 N3 C16 C15 179.6(4) . . . . ?
C15 N2 C17 N3 0.8(5) . . . . ?
C1 N2 C17 N3 -179.3(4) . . . . ?
C15 N2 C17 Pd1 -166.5(3) . . . . ?
C1 N2 C17 Pd1 13.4(6) . . . . ?
C16 N3 C17 N2 -1.0(5) . . . . ?
C18 N3 C17 N2 -179.7(4) . . . . ?
C16 N3 C17 Pd1 164.7(4) . . . . ?
C18 N3 C17 Pd1 -14.0(7) . . . . ?
C27 Pd1 C17 N2 -155.1(4) . . . . ?
N1 Pd1 C17 N2 92(2) . . . . ?
O1 Pd1 C17 N2 20.0(4) . . . . ?
C27 Pd1 C17 N3 41.5(5) . . . . ?
N1 Pd1 C17 N3 -72(2) . . . . ?
O1 Pd1 C17 N3 -143.5(4) . . . . ?
C17 N3 C18 C19 84.5(5) . . . . ?
C16 N3 C18 C19 -94.0(5) . . . . ?
C17 N3 C18 C23 -96.5(5) . . . . ?
C16 N3 C18 C23 85.0(5) . . . . ?
C23 C18 C19 C20 0.4(6) . . . . ?
N3 C18 C19 C20 179.3(4) . . . . ?
C23 C18 C19 C25 -179.5(4) . . . . ?
N3 C18 C19 C25 -0.6(6) . . . . ?
C18 C19 C20 C21 0.1(7) . . . . ?
C25 C19 C20 C21 -180.0(4) . . . . ?
C19 C20 C21 C22 0.1(7) . . . . ?
C19 C20 C21 C26 -177.5(5) . . . . ?
C20 C21 C22 C23 -0.9(7) . . . . ?
C26 C21 C22 C23 176.7(4) . . . . ?
C21 C22 C23 C18 1.4(6) . . . . ?
C21 C22 C23 C24 -178.3(4) . . . . ?
C19 C18 C23 C22 -1.1(6) . . . . ?
N3 C18 C23 C22 180.0(4) . . . . ?
C19 C18 C23 C24 178.6(4) . . . . ?
N3 C18 C23 C24 -0.3(6) . . . . ?
C17 Pd1 C27 C28 172.1(3) . . . . ?
N1 Pd1 C27 C28 -12.1(3) . . . . ?
O1 Pd1 C27 C28 33.6(15) . . . . ?
Pd1 C27 C28 C29 -168.8(4) . . . . ?
Pd1 C27 C28 C36 13.9(5) . . . . ?
C36 C28 C29 C30 2.1(7) . . . . ?
C27 C28 C29 C30 -175.2(5) . . . . ?
C28 C29 C30 C31 0.6(8) . . . . ?
C29 C30 C31 C32 -1.4(8) . . . . ?
C30 C31 C32 C33 -177.9(5) . . . . ?
C30 C31 C32 C36 -0.6(8) . . . . ?
C31 C32 C33 C34 179.0(5) . . . . ?
C36 C32 C33 C34 1.6(7) . . . . ?
C32 C33 C34 C35 -2.3(8) . . . . ?
C36 N1 C35 C34 1.8(7) . . . . ?
Pd1 N1 C35 C34 -176.0(4) . . . . ?
C33 C34 C35 N1 0.6(8) . . . . ?
C35 N1 C36 C32 -2.5(7) . . . . ?
Pd1 N1 C36 C32 175.6(3) . . . . ?
C35 N1 C36 C28 177.3(4) . . . . ?
Pd1 N1 C36 C28 -4.6(5) . . . . ?
C31 C32 C36 N1 -176.7(4) . . . . ?
C33 C32 C36 N1 0.8(7) . . . . ?
C31 C32 C36 C28 3.5(7) . . . . ?
C33 C32 C36 C28 -179.0(4) . . . . ?
C29 C28 C36 N1 176.0(4) . . . . ?
C27 C28 C36 N1 -6.4(6) . . . . ?
C29 C28 C36 C32 -4.2(7) . . . . ?
C27 C28 C36 C32 173.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.98
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.171
_refine_diff_density_min         -2.096
_refine_diff_density_rms         0.156
_database_code_depnum_ccdc_archive 'CCDC 1015090'
#######################################################################
#
#                 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_m111208a


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H35 N3 O Pd'
_chemical_formula_weight         596.04

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'
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   P2(1)/c

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                   15.043(4)
_cell_length_b                   9.959(3)
_cell_length_c                   18.770(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.820(4)
_cell_angle_gamma                90.00
_cell_volume                     2802.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8957
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      27.9

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8514
_exptl_absorpt_correction_T_max  0.8972
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 14.22
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            30314
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         27.88
_reflns_number_total             6666
_reflns_number_gt                5985
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'

_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)+(0.0442P)²+0.2644P] 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         6666
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_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 0.129457(11) 0.383303(16) 0.275964(8) 0.01660(7) Uani 1 1 d . . .
O1 O 0.23960(10) 0.37966(15) 0.21471(8) 0.0190(3) Uani 1 1 d . . .
N1 N -0.03000(12) 0.46023(19) 0.17177(10) 0.0203(4) Uani 1 1 d . . .
N2 N 0.09676(11) 0.51877(18) 0.13631(9) 0.0178(4) Uani 1 1 d . . .
N3 N 0.20206(12) 0.29367(18) 0.36226(9) 0.0186(4) Uani 1 1 d . . .
C1 C -0.15132(15) 0.5032(2) 0.24650(13) 0.0257(5) Uani 1 1 d . . .
H1 H -0.1316 0.5934 0.2524 0.031 Uiso 1 1 calc R . .
C2 C -0.22801(16) 0.4599(3) 0.27546(13) 0.0320(6) Uani 1 1 d . . .
H2 H -0.2610 0.5205 0.3021 0.038 Uiso 1 1 calc R . .
C3 C -0.25666(16) 0.3288(3) 0.26568(13) 0.0320(6) Uani 1 1 d . . .
H3 H -0.3096 0.3001 0.2854 0.038 Uiso 1 1 calc R . .
C4 C -0.20903(16) 0.2391(3) 0.22739(12) 0.0280(5) Uani 1 1 d . . .
H4 H -0.2294 0.1493 0.2205 0.034 Uiso 1 1 calc R . .
C5 C -0.13146(15) 0.2811(2) 0.19924(12) 0.0231(5) Uani 1 1 d . . .
H5 H -0.0976 0.2199 0.1737 0.028 Uiso 1 1 calc R . .
C6 C -0.10390(15) 0.4117(2) 0.20857(12) 0.0198(5) Uani 1 1 d . . .
C7 C -0.04619(15) 0.5109(2) 0.10324(12) 0.0245(5) Uani 1 1 d . . .
H7 H -0.1027 0.5182 0.0768 0.029 Uiso 1 1 calc R . .
C8 C 0.03232(14) 0.5476(2) 0.08121(12) 0.0219(5) Uani 1 1 d . . .
H8 H 0.0422 0.5862 0.0363 0.026 Uiso 1 1 calc R . .
C9 C 0.05878(14) 0.4627(2) 0.19329(11) 0.0179(4) Uani 1 1 d . . .
C10 C 0.18964(14) 0.5484(2) 0.12971(11) 0.0177(4) Uani 1 1 d . . .
C11 C 0.20846(15) 0.6511(2) 0.08242(11) 0.0199(5) Uani 1 1 d . . .
H11 H 0.1607 0.7011 0.0591 0.024 Uiso 1 1 calc R . .
C12 C 0.29509(15) 0.6813(2) 0.06883(12) 0.0202(5) Uani 1 1 d . . .
C13 C 0.36271(15) 0.6066(2) 0.10668(12) 0.0195(5) Uani 1 1 d . . .
H13 H 0.4228 0.6248 0.0978 0.023 Uiso 1 1 calc R . .
C14 C 0.34711(14) 0.5077(2) 0.15625(11) 0.0176(4) Uani 1 1 d . . .
C15 C 0.25687(14) 0.4749(2) 0.16913(11) 0.0174(4) Uani 1 1 d . . .
C16 C 0.31889(15) 0.7904(2) 0.01586(12) 0.0240(5) Uani 1 1 d . . .
C17 C 0.36480(18) 0.7247(3) -0.04566(14) 0.0365(6) Uani 1 1 d . . .
H17A H 0.4197 0.6800 -0.0264 0.055 Uiso 1 1 calc R . .
H17B H 0.3794 0.7938 -0.0800 0.055 Uiso 1 1 calc R . .
H17C H 0.3245 0.6584 -0.0697 0.055 Uiso 1 1 calc R . .
C18 C 0.3825(2) 0.8934(3) 0.05329(16) 0.0380(7) Uani 1 1 d . . .
H18A H 0.3531 0.9370 0.0918 0.057 Uiso 1 1 calc R . .
H18B H 0.3982 0.9611 0.0187 0.057 Uiso 1 1 calc R . .
H18C H 0.4366 0.8478 0.0733 0.057 Uiso 1 1 calc R . .
C19 C 0.23593(18) 0.8659(3) -0.01698(15) 0.0336(6) Uani 1 1 d . . .
H19A H 0.1947 0.8021 -0.0420 0.050 Uiso 1 1 calc R . .
H19B H 0.2541 0.9334 -0.0509 0.050 Uiso 1 1 calc R . .
H19C H 0.2062 0.9104 0.0211 0.050 Uiso 1 1 calc R . .
C20 C 0.42423(15) 0.4352(3) 0.19881(12) 0.0236(5) Uani 1 1 d . . .
C21 C 0.42085(16) 0.4677(3) 0.27885(12) 0.0315(6) Uani 1 1 d . . .
H21A H 0.3621 0.4435 0.2939 0.047 Uiso 1 1 calc R . .
H21B H 0.4312 0.5639 0.2867 0.047 Uiso 1 1 calc R . .
H21C H 0.4671 0.4163 0.3069 0.047 Uiso 1 1 calc R . .
C22 C 0.41835(17) 0.2828(3) 0.18557(14) 0.0323(6) Uani 1 1 d . . .
H22A H 0.4646 0.2372 0.2166 0.048 Uiso 1 1 calc R . .
H22B H 0.4273 0.2640 0.1354 0.048 Uiso 1 1 calc R . .
H22C H 0.3595 0.2503 0.1963 0.048 Uiso 1 1 calc R . .
C23 C 0.51533(15) 0.4815(3) 0.17676(14) 0.0324(6) Uani 1 1 d . . .
H23A H 0.5225 0.5779 0.1861 0.049 Uiso 1 1 calc R . .
H23B H 0.5188 0.4642 0.1257 0.049 Uiso 1 1 calc R . .
H23C H 0.5628 0.4321 0.2044 0.049 Uiso 1 1 calc R . .
C24 C 0.03078(16) 0.3823(2) 0.34434(12) 0.0223(5) Uani 1 1 d . . .
H24A H 0.0017 0.4715 0.3446 0.027 Uiso 1 1 calc R . .
H24B H -0.0150 0.3146 0.3288 0.027 Uiso 1 1 calc R . .
C25 C 0.07210(15) 0.3488(2) 0.41823(12) 0.0205(5) Uani 1 1 d . . .
C26 C 0.02765(16) 0.3540(2) 0.47956(13) 0.0240(5) Uani 1 1 d . . .
H26 H -0.0322 0.3853 0.4769 0.029 Uiso 1 1 calc R . .
C27 C 0.06963(17) 0.3136(2) 0.54624(12) 0.0267(5) Uani 1 1 d . . .
H27 H 0.0382 0.3214 0.5879 0.032 Uiso 1 1 calc R . .
C28 C 0.15423(17) 0.2638(2) 0.55214(12) 0.0257(5) Uani 1 1 d . . .
H28 H 0.1813 0.2371 0.5974 0.031 Uiso 1 1 calc R . .
C29 C 0.20157(16) 0.2522(2) 0.49027(12) 0.0226(5) Uani 1 1 d . . .
C30 C 0.28701(17) 0.1939(3) 0.48945(13) 0.0281(5) Uani 1 1 d . . .
H30 H 0.3172 0.1605 0.5323 0.034 Uiso 1 1 calc R . .
C31 C 0.32576(17) 0.1860(3) 0.42647(13) 0.0300(6) Uani 1 1 d . . .
H31 H 0.3827 0.1454 0.4252 0.036 Uiso 1 1 calc R . .
C32 C 0.28153(15) 0.2379(2) 0.36344(12) 0.0239(5) Uani 1 1 d . . .
H32 H 0.3100 0.2325 0.3202 0.029 Uiso 1 1 calc R . .
C33 C 0.15972(15) 0.2985(2) 0.42461(11) 0.0194(5) Uani 1 1 d . . .


_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 C9 1.971(2) . ?
Pd1 C24 2.042(2) . ?
Pd1 N3 2.0776(18) . ?
Pd1 O1 2.0950(16) . ?
O1 C15 1.318(3) . ?
N1 C9 1.363(3) . ?
N1 C7 1.384(3) . ?
N1 C6 1.441(3) . ?
N2 C9 1.373(3) . ?
N2 C8 1.387(3) . ?
N2 C10 1.444(3) . ?
N3 C32 1.317(3) . ?
N3 C33 1.379(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.390(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.335(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C10 C11 1.398(3) . ?
C10 C15 1.407(3) . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.404(3) . ?
C12 C16 1.536(3) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.436(3) . ?
C14 C20 1.533(3) . ?
C16 C18 1.532(4) . ?
C16 C17 1.541(3) . ?
C16 C19 1.541(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.535(3) . ?
C20 C22 1.539(4) . ?
C20 C21 1.542(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.509(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.380(3) . ?
C25 C33 1.406(3) . ?
C26 C27 1.412(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.362(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.417(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.412(3) . ?
C29 C33 1.413(3) . ?
C30 C31 1.364(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.406(3) . ?
C31 H31 0.9500 . ?
C32 H32 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
C9 Pd1 C24 97.14(9) . . ?
C9 Pd1 N3 178.14(8) . . ?
C24 Pd1 N3 82.54(8) . . ?
C9 Pd1 O1 88.51(8) . . ?
C24 Pd1 O1 174.25(7) . . ?
N3 Pd1 O1 91.85(7) . . ?
C15 O1 Pd1 123.50(13) . . ?
C9 N1 C7 111.13(18) . . ?
C9 N1 C6 129.83(18) . . ?
C7 N1 C6 119.03(18) . . ?
C9 N2 C8 110.77(17) . . ?
C9 N2 C10 128.26(17) . . ?
C8 N2 C10 120.97(18) . . ?
C32 N3 C33 118.93(19) . . ?
C32 N3 Pd1 127.69(15) . . ?
C33 N3 Pd1 113.36(14) . . ?
C2 C1 C6 118.5(2) . . ?
C2 C1 H1 120.7 . . ?
C6 C1 H1 120.7 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 121.6(2) . . ?
C5 C6 N1 119.6(2) . . ?
C1 C6 N1 118.4(2) . . ?
C8 C7 N1 107.25(19) . . ?
C8 C7 H7 126.4 . . ?
N1 C7 H7 126.4 . . ?
C7 C8 N2 107.07(19) . . ?
C7 C8 H8 126.5 . . ?
N2 C8 H8 126.5 . . ?
N1 C9 N2 103.77(17) . . ?
N1 C9 Pd1 132.57(16) . . ?
N2 C9 Pd1 122.97(15) . . ?
C11 C10 C15 122.63(19) . . ?
C11 C10 N2 116.94(19) . . ?
C15 C10 N2 120.43(19) . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 116.5(2) . . ?
C11 C12 C16 123.3(2) . . ?
C13 C12 C16 120.3(2) . . ?
C14 C13 C12 124.0(2) . . ?
C14 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
C13 C14 C15 119.28(19) . . ?
C13 C14 C20 121.3(2) . . ?
C15 C14 C20 119.36(19) . . ?
O1 C15 C10 122.93(19) . . ?
O1 C15 C14 120.88(19) . . ?
C10 C15 C14 116.19(19) . . ?
C18 C16 C12 110.3(2) . . ?
C18 C16 C17 109.1(2) . . ?
C12 C16 C17 109.1(2) . . ?
C18 C16 C19 108.1(2) . . ?
C12 C16 C19 112.30(19) . . ?
C17 C16 C19 107.9(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 C23 111.8(2) . . ?
C14 C20 C22 110.45(19) . . ?
C23 C20 C22 107.1(2) . . ?
C14 C20 C21 108.88(19) . . ?
C23 C20 C21 107.6(2) . . ?
C22 C20 C21 111.0(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 Pd1 108.28(16) . . ?
C25 C24 H24A 110.0 . . ?
Pd1 C24 H24A 110.0 . . ?
C25 C24 H24B 110.0 . . ?
Pd1 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
C26 C25 C33 117.3(2) . . ?
C26 C25 C24 124.6(2) . . ?
C33 C25 C24 117.9(2) . . ?
C25 C26 C27 121.1(2) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 121.4(2) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 119.6(2) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C33 117.6(2) . . ?
C30 C29 C28 124.3(2) . . ?
C33 C29 C28 118.0(2) . . ?
C31 C30 C29 119.3(2) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 120.1(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
N3 C32 C31 122.3(2) . . ?
N3 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
N3 C33 C25 115.88(19) . . ?
N3 C33 C29 121.7(2) . . ?
C25 C33 C29 122.4(2) . . ?

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
C9 Pd1 O1 C15 37.36(16) . . . . ?
C24 Pd1 O1 C15 -131.7(8) . . . . ?
N3 Pd1 O1 C15 -144.46(16) . . . . ?
C9 Pd1 N3 C32 90(2) . . . . ?
C24 Pd1 N3 C32 170.4(2) . . . . ?
O1 Pd1 N3 C32 -10.88(19) . . . . ?
C9 Pd1 N3 C33 -91(2) . . . . ?
C24 Pd1 N3 C33 -11.07(15) . . . . ?
O1 Pd1 N3 C33 167.65(15) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C4 C5 C6 N1 -172.0(2) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C2 C1 C6 N1 173.15(19) . . . . ?
C9 N1 C6 C5 -91.4(3) . . . . ?
C7 N1 C6 C5 86.9(3) . . . . ?
C9 N1 C6 C1 95.5(3) . . . . ?
C7 N1 C6 C1 -86.2(3) . . . . ?
C9 N1 C7 C8 -0.9(3) . . . . ?
C6 N1 C7 C8 -179.5(2) . . . . ?
N1 C7 C8 N2 0.2(3) . . . . ?
C9 N2 C8 C7 0.4(3) . . . . ?
C10 N2 C8 C7 -179.2(2) . . . . ?
C7 N1 C9 N2 1.1(2) . . . . ?
C6 N1 C9 N2 179.5(2) . . . . ?
C7 N1 C9 Pd1 -169.32(18) . . . . ?
C6 N1 C9 Pd1 9.1(4) . . . . ?
C8 N2 C9 N1 -0.9(2) . . . . ?
C10 N2 C9 N1 178.7(2) . . . . ?
C8 N2 C9 Pd1 170.66(16) . . . . ?
C10 N2 C9 Pd1 -9.8(3) . . . . ?
C24 Pd1 C9 N1 -28.2(2) . . . . ?
N3 Pd1 C9 N1 52(2) . . . . ?
O1 Pd1 C9 N1 152.9(2) . . . . ?
C24 Pd1 C9 N2 162.94(18) . . . . ?
N3 Pd1 C9 N2 -117(2) . . . . ?
O1 Pd1 C9 N2 -15.96(18) . . . . ?
C9 N2 C10 C11 -154.4(2) . . . . ?
C8 N2 C10 C11 25.2(3) . . . . ?
C9 N2 C10 C15 26.3(3) . . . . ?
C8 N2 C10 C15 -154.2(2) . . . . ?
C15 C10 C11 C12 3.6(3) . . . . ?
N2 C10 C11 C12 -175.8(2) . . . . ?
C10 C11 C12 C13 -2.0(3) . . . . ?
C10 C11 C12 C16 178.3(2) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C16 C12 C13 C14 179.0(2) . . . . ?
C12 C13 C14 C15 1.9(3) . . . . ?
C12 C13 C14 C20 -176.6(2) . . . . ?
Pd1 O1 C15 C10 -33.0(3) . . . . ?
Pd1 O1 C15 C14 148.09(16) . . . . ?
C11 C10 C15 O1 178.8(2) . . . . ?
N2 C10 C15 O1 -1.9(3) . . . . ?
C11 C10 C15 C14 -2.2(3) . . . . ?
N2 C10 C15 C14 177.08(18) . . . . ?
C13 C14 C15 O1 178.57(19) . . . . ?
C20 C14 C15 O1 -2.9(3) . . . . ?
C13 C14 C15 C10 -0.4(3) . . . . ?
C20 C14 C15 C10 178.08(19) . . . . ?
C11 C12 C16 C18 123.5(2) . . . . ?
C13 C12 C16 C18 -56.2(3) . . . . ?
C11 C12 C16 C17 -116.7(2) . . . . ?
C13 C12 C16 C17 63.6(3) . . . . ?
C11 C12 C16 C19 2.8(3) . . . . ?
C13 C12 C16 C19 -176.8(2) . . . . ?
C13 C14 C20 C23 -2.6(3) . . . . ?
C15 C14 C20 C23 179.0(2) . . . . ?
C13 C14 C20 C22 -121.7(2) . . . . ?
C15 C14 C20 C22 59.9(3) . . . . ?
C13 C14 C20 C21 116.2(2) . . . . ?
C15 C14 C20 C21 -62.2(3) . . . . ?
C9 Pd1 C24 C25 -169.59(15) . . . . ?
N3 Pd1 C24 C25 12.26(15) . . . . ?
O1 Pd1 C24 C25 -0.6(9) . . . . ?
Pd1 C24 C25 C26 172.27(19) . . . . ?
Pd1 C24 C25 C33 -13.1(3) . . . . ?
C33 C25 C26 C27 1.6(3) . . . . ?
C24 C25 C26 C27 176.3(2) . . . . ?
C25 C26 C27 C28 -2.3(4) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C27 C28 C29 C30 -175.6(2) . . . . ?
C27 C28 C29 C33 2.6(3) . . . . ?
C33 C29 C30 C31 0.8(4) . . . . ?
C28 C29 C30 C31 178.9(2) . . . . ?
C29 C30 C31 C32 1.2(4) . . . . ?
C33 N3 C32 C31 -1.6(3) . . . . ?
Pd1 N3 C32 C31 176.83(18) . . . . ?
C30 C31 C32 N3 -0.8(4) . . . . ?
C32 N3 C33 C25 -174.7(2) . . . . ?
Pd1 N3 C33 C25 6.6(2) . . . . ?
C32 N3 C33 C29 3.7(3) . . . . ?
Pd1 N3 C33 C29 -174.99(17) . . . . ?
C26 C25 C33 N3 179.5(2) . . . . ?
C24 C25 C33 N3 4.5(3) . . . . ?
C26 C25 C33 C29 1.2(3) . . . . ?
C24 C25 C33 C29 -173.9(2) . . . . ?
C30 C29 C33 N3 -3.2(3) . . . . ?
C28 C29 C33 N3 178.5(2) . . . . ?
C30 C29 C33 C25 175.1(2) . . . . ?
C28 C29 C33 C25 -3.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.080
_database_code_depnum_ccdc_archive 'CCDC 1015091'
#######################################################################
#
#                 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_r120405b


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30.63 H37.50 N3 O Pd'
_chemical_formula_weight         570.04

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'
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   P2(1)/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                   16.518(3)
_cell_length_b                   13.500(3)
_cell_length_c                   26.535(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.11(3)
_cell_angle_gamma                90.00
_cell_volume                     5806(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13595
_cell_measurement_theta_min      2.8680
_cell_measurement_theta_max      27.8664

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2370
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8785
_exptl_absorpt_correction_T_max  0.9365
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            56214
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         27.86
_reflns_number_total             13724
_reflns_number_gt                10487
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0827P)²+2.5446P] 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         13724
_refine_ls_number_parameters     689
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_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 0.341642(17) 0.60077(2) 0.158918(11) 0.03511(10) Uani 1 1 d . . .
Pd2 Pd 0.792104(16) 0.66625(2) 0.145542(10) 0.03123(9) Uani 1 1 d . . .
O1 O 0.38949(17) 0.45883(19) 0.18211(10) 0.0388(6) Uani 1 1 d . . .
O2 O 0.76888(16) 0.8109(2) 0.11569(10) 0.0397(6) Uani 1 1 d . . .
N1 N 0.2265(2) 0.5660(3) 0.17403(14) 0.0430(8) Uani 1 1 d . . .
N2 N 0.50441(18) 0.5618(2) 0.13573(12) 0.0317(6) Uani 1 1 d . . .
N3 N 0.5012(2) 0.7165(2) 0.15532(14) 0.0414(8) Uani 1 1 d . . .
N4 N 0.75412(19) 0.5972(2) 0.07476(12) 0.0365(7) Uani 1 1 d . . .
N5 N 0.8637(2) 0.8229(2) 0.21638(12) 0.0365(7) Uani 1 1 d . . .
N6 N 0.8147(2) 0.7126(3) 0.26105(12) 0.0417(8) Uani 1 1 d . . .
C1 C 0.2073(3) 0.4905(4) 0.20051(18) 0.0519(11) Uani 1 1 d . . .
H1 H 0.2497 0.4498 0.2170 0.062 Uiso 1 1 calc R . .
C2 C 0.1254(3) 0.4675(4) 0.2052(2) 0.0676(15) Uani 1 1 d . . .
H2 H 0.1144 0.4128 0.2241 0.081 Uiso 1 1 calc R . .
C3 C 0.0632(3) 0.5274(5) 0.1817(2) 0.0692(16) Uani 1 1 d . . .
H3 H 0.0090 0.5133 0.1841 0.083 Uiso 1 1 calc R . .
C4 C 0.0808(3) 0.6114(4) 0.15340(19) 0.0562(13) Uani 1 1 d . . .
C5 C 0.0217(3) 0.6803(5) 0.1281(2) 0.0706(17) Uani 1 1 d . . .
H5 H -0.0339 0.6716 0.1289 0.085 Uiso 1 1 calc R . .
C6 C 0.0461(3) 0.7589(5) 0.1027(2) 0.0731(16) Uani 1 1 d . . .
H6 H 0.0064 0.8029 0.0862 0.088 Uiso 1 1 calc R . .
C7 C 0.1297(3) 0.7759(4) 0.1007(2) 0.0615(13) Uani 1 1 d . . .
H7 H 0.1443 0.8300 0.0827 0.074 Uiso 1 1 calc R . .
C8 C 0.1907(3) 0.7117(3) 0.12582(18) 0.0510(11) Uani 1 1 d . . .
C9 C 0.1651(2) 0.6298(3) 0.15110(17) 0.0446(10) Uani 1 1 d . . .
C10 C 0.2824(3) 0.7286(4) 0.1307(2) 0.0630(14) Uani 1 1 d . . .
H10 H 0.3075 0.7865 0.1225 0.076 Uiso 1 1 calc R . .
C11 C 0.4290(2) 0.4103(3) 0.15092(14) 0.0317(8) Uani 1 1 d . . .
C12 C 0.4211(2) 0.3061(3) 0.14277(14) 0.0341(8) Uani 1 1 d . . .
C13 C 0.4607(2) 0.2616(3) 0.10608(15) 0.0391(9) Uani 1 1 d . . .
H13 H 0.4542 0.1937 0.1008 0.047 Uiso 1 1 calc R . .
C14 C 0.5092(2) 0.3128(3) 0.07719(15) 0.0374(8) Uani 1 1 d . . .
C15 C 0.5212(2) 0.4131(3) 0.08794(14) 0.0365(8) Uani 1 1 d . . .
H15 H 0.5547 0.4496 0.0705 0.044 Uiso 1 1 calc R . .
C16 C 0.4842(2) 0.4598(3) 0.12411(14) 0.0316(8) Uani 1 1 d . . .
C17 C 0.3667(3) 0.2435(3) 0.17135(17) 0.0451(10) Uani 1 1 d . . .
C18 C 0.2754(3) 0.2723(4) 0.1500(2) 0.0633(14) Uani 1 1 d . . .
H18A H 0.2693 0.3428 0.1519 0.095 Uiso 1 1 calc R . .
H18B H 0.2403 0.2405 0.1701 0.095 Uiso 1 1 calc R . .
H18C H 0.2601 0.2512 0.1149 0.095 Uiso 1 1 calc R . .
C19 C 0.3889(3) 0.2611(4) 0.22945(18) 0.0637(14) Uani 1 1 d . . .
H19A H 0.4441 0.2381 0.2423 0.095 Uiso 1 1 calc R . .
H19B H 0.3511 0.2256 0.2461 0.095 Uiso 1 1 calc R . .
H19C H 0.3856 0.3306 0.2364 0.095 Uiso 1 1 calc R . .
C20 C 0.3759(4) 0.1322(3) 0.1634(2) 0.0725(17) Uani 1 1 d . . .
H20A H 0.3590 0.1167 0.1276 0.109 Uiso 1 1 calc R . .
H20B H 0.3420 0.0967 0.1828 0.109 Uiso 1 1 calc R . .
H20C H 0.4325 0.1135 0.1748 0.109 Uiso 1 1 calc R . .
C21 C 0.5491(3) 0.2622(3) 0.03581(16) 0.0448(10) Uani 1 1 d . . .
C22 C 0.5169(4) 0.1575(4) 0.0235(2) 0.0756(17) Uani 1 1 d . . .
H22A H 0.4587 0.1599 0.0098 0.113 Uiso 1 1 calc R . .
H22B H 0.5266 0.1184 0.0543 0.113 Uiso 1 1 calc R . .
H22C H 0.5449 0.1282 -0.0013 0.113 Uiso 1 1 calc R . .
C23 C 0.6438(3) 0.2544(4) 0.0563(2) 0.0664(14) Uani 1 1 d . . .
H23A H 0.6541 0.2125 0.0861 0.100 Uiso 1 1 calc R . .
H23B H 0.6659 0.3192 0.0653 0.100 Uiso 1 1 calc R . .
H23C H 0.6698 0.2267 0.0301 0.100 Uiso 1 1 calc R . .
C24 C 0.5367(4) 0.3258(4) -0.0130(2) 0.0790(18) Uani 1 1 d . . .
H24A H 0.5648 0.2958 -0.0375 0.118 Uiso 1 1 calc R . .
H24B H 0.5586 0.3908 -0.0046 0.118 Uiso 1 1 calc R . .
H24C H 0.4788 0.3305 -0.0273 0.118 Uiso 1 1 calc R . .
C25 C 0.5830(2) 0.5998(3) 0.13673(17) 0.0417(9) Uani 1 1 d . . .
H25 H 0.6284 0.5646 0.1304 0.050 Uiso 1 1 calc R . .
C26 C 0.5813(3) 0.6962(3) 0.14843(18) 0.0484(11) Uani 1 1 d . . .
H26 H 0.6249 0.7408 0.1514 0.058 Uiso 1 1 calc R . .
C27 C 0.4534(2) 0.6336(3) 0.14741(14) 0.0332(8) Uani 1 1 d . . .
C28 C 0.4755(3) 0.8156(3) 0.16948(19) 0.0523(12) Uani 1 1 d . . .
H28 H 0.4193 0.8099 0.1762 0.063 Uiso 1 1 calc R . .
C29 C 0.5311(3) 0.8509(4) 0.2188(2) 0.0644(14) Uani 1 1 d . . .
H29A H 0.5296 0.8038 0.2457 0.097 Uiso 1 1 calc R . .
H29B H 0.5122 0.9141 0.2284 0.097 Uiso 1 1 calc R . .
H29C H 0.5867 0.8571 0.2133 0.097 Uiso 1 1 calc R . .
C30 C 0.4732(5) 0.8879(4) 0.1264(2) 0.095(2) Uani 1 1 d . . .
H30A H 0.5251 0.8871 0.1153 0.143 Uiso 1 1 calc R . .
H30B H 0.4629 0.9532 0.1380 0.143 Uiso 1 1 calc R . .
H30C H 0.4299 0.8698 0.0983 0.143 Uiso 1 1 calc R . .
C31 C 0.7104(3) 0.6354(3) 0.03210(16) 0.0453(10) Uani 1 1 d . . .
H31 H 0.6871 0.6978 0.0336 0.054 Uiso 1 1 calc R . .
C32 C 0.6977(3) 0.5857(4) -0.01542(17) 0.0562(12) Uani 1 1 d . . .
H32 H 0.6652 0.6141 -0.0443 0.067 Uiso 1 1 calc R . .
C33 C 0.7333(3) 0.4959(4) -0.01875(18) 0.0590(13) Uani 1 1 d . . .
H33 H 0.7268 0.4637 -0.0503 0.071 Uiso 1 1 calc R . .
C34 C 0.7805(3) 0.4511(3) 0.02600(17) 0.0473(10) Uani 1 1 d . . .
C35 C 0.8219(3) 0.3579(4) 0.0280(2) 0.0616(13) Uani 1 1 d . . .
H35 H 0.8207 0.3217 -0.0020 0.074 Uiso 1 1 calc R . .
C36 C 0.8627(3) 0.3226(4) 0.0730(2) 0.0647(14) Uani 1 1 d . . .
H36 H 0.8904 0.2626 0.0736 0.078 Uiso 1 1 calc R . .
C37 C 0.8648(3) 0.3734(3) 0.11935(19) 0.0510(11) Uani 1 1 d . . .
H37 H 0.8922 0.3453 0.1499 0.061 Uiso 1 1 calc R . .
C38 C 0.8269(2) 0.4640(3) 0.12040(16) 0.0393(9) Uani 1 1 d . . .
C39 C 0.7864(2) 0.5037(3) 0.07309(16) 0.0383(9) Uani 1 1 d . . .
C40 C 0.8190(3) 0.5225(3) 0.16771(16) 0.0408(9) Uani 1 1 d . . .
H40 H 0.8252 0.4978 0.2010 0.049 Uiso 1 1 calc R . .
C41 C 0.8306(2) 0.8756(3) 0.12585(14) 0.0325(8) Uani 1 1 d . . .
C42 C 0.8466(2) 0.9446(3) 0.08873(14) 0.0359(8) Uani 1 1 d . . .
C43 C 0.9167(2) 1.0046(3) 0.10079(15) 0.0384(9) Uani 1 1 d . . .
H43 H 0.9267 1.0490 0.0759 0.046 Uiso 1 1 calc R . .
C44 C 0.9727(2) 1.0024(3) 0.14746(15) 0.0367(8) Uani 1 1 d . . .
C45 C 0.9536(2) 0.9396(3) 0.18460(14) 0.0362(8) Uani 1 1 d . . .
H45 H 0.9878 0.9375 0.2168 0.043 Uiso 1 1 calc R . .
C46 C 0.8839(2) 0.8796(3) 0.17445(14) 0.0341(8) Uani 1 1 d . . .
C47 C 0.7914(3) 0.9498(3) 0.03518(15) 0.0452(10) Uani 1 1 d . . .
C48 C 0.6998(3) 0.9580(4) 0.0393(2) 0.0670(14) Uani 1 1 d . . .
H48A H 0.6846 0.9015 0.0574 0.100 Uiso 1 1 calc R . .
H48B H 0.6662 0.9602 0.0055 0.100 Uiso 1 1 calc R . .
H48C H 0.6915 1.0173 0.0576 0.100 Uiso 1 1 calc R . .
C49 C 0.8100(4) 1.0408(4) 0.00410(19) 0.0712(16) Uani 1 1 d . . .
H49A H 0.7995 1.1002 0.0216 0.107 Uiso 1 1 calc R . .
H49B H 0.7752 1.0394 -0.0294 0.107 Uiso 1 1 calc R . .
H49C H 0.8668 1.0393 0.0007 0.107 Uiso 1 1 calc R . .
C50 C 0.8073(4) 0.8554(4) 0.00584(19) 0.0691(15) Uani 1 1 d . . .
H50A H 0.8611 0.8589 -0.0027 0.104 Uiso 1 1 calc R . .
H50B H 0.7664 0.8500 -0.0251 0.104 Uiso 1 1 calc R . .
H50C H 0.8043 0.7984 0.0271 0.104 Uiso 1 1 calc R . .
C51 C 1.0505(3) 1.0679(3) 0.15789(17) 0.0433(9) Uani 1 1 d . . .
C52 C 1.0746(4) 1.0991(6) 0.1079(2) 0.107(3) Uani 1 1 d . . .
H52A H 1.0289 1.1321 0.0867 0.161 Uiso 1 1 calc R . .
H52B H 1.0893 1.0417 0.0904 0.161 Uiso 1 1 calc R . .
H52C H 1.1209 1.1434 0.1151 0.161 Uiso 1 1 calc R . .
C53 C 1.0346(4) 1.1568(5) 0.1883(3) 0.109(3) Uani 1 1 d . . .
H53A H 1.0144 1.1358 0.2182 0.164 Uiso 1 1 calc R . .
H53B H 0.9942 1.1983 0.1675 0.164 Uiso 1 1 calc R . .
H53C H 1.0849 1.1933 0.1986 0.164 Uiso 1 1 calc R . .
C54 C 1.1234(3) 1.0125(4) 0.1885(2) 0.0729(16) Uani 1 1 d . . .
H54A H 1.1710 1.0548 0.1941 0.109 Uiso 1 1 calc R . .
H54B H 1.1343 0.9548 0.1698 0.109 Uiso 1 1 calc R . .
H54C H 1.1111 0.9929 0.2209 0.109 Uiso 1 1 calc R . .
C55 C 0.8740(3) 0.8582(4) 0.26609(16) 0.0500(11) Uani 1 1 d . . .
H55 H 0.8976 0.9184 0.2779 0.060 Uiso 1 1 calc R . .
C56 C 0.8440(3) 0.7902(4) 0.29400(16) 0.0546(12) Uani 1 1 d . . .
H56 H 0.8428 0.7940 0.3289 0.066 Uiso 1 1 calc R . .
C57 C 0.8271(2) 0.7315(3) 0.21282(14) 0.0348(8) Uani 1 1 d . . .
C58 C 0.7731(3) 0.6229(3) 0.27642(17) 0.0489(11) Uani 1 1 d . . .
H58 H 0.7518 0.5845 0.2454 0.059 Uiso 1 1 calc R . .
C59 C 0.7006(3) 0.6530(4) 0.3003(2) 0.0753(17) Uani 1 1 d . . .
H59A H 0.7201 0.6910 0.3308 0.113 Uiso 1 1 calc R . .
H59B H 0.6728 0.5949 0.3089 0.113 Uiso 1 1 calc R . .
H59C H 0.6631 0.6924 0.2762 0.113 Uiso 1 1 calc R . .
C60 C 0.8328(4) 0.5589(4) 0.3120(2) 0.0800(18) Uani 1 1 d . . .
H60A H 0.8804 0.5465 0.2971 0.120 Uiso 1 1 calc R . .
H60B H 0.8068 0.4972 0.3173 0.120 Uiso 1 1 calc R . .
H60C H 0.8494 0.5921 0.3443 0.120 Uiso 1 1 calc R . .
C61 C 1.0950(8) 0.3719(10) 1.0666(5) 0.031(3) Uani 0.25 1 d PDU . .
C62 C 1.0489(7) 0.4056(8) 1.0150(5) 0.032(3) Uani 0.25 1 d PDU . .
C63 C 1.0000 0.5000 1.0000 0.054(3) Uani 0.50 2 d SPDU . .
C64 C 0.9538(9) 0.5441(10) 0.9546(5) 0.050(3) Uani 0.25 1 d PDU . .
C65 C 0.9204(11) 0.6438(11) 0.9645(8) 0.046(4) Uani 0.25 1 d PDU . .


_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 C27 1.979(4) . ?
Pd1 C10 2.052(5) . ?
Pd1 N1 2.072(3) . ?
Pd1 O1 2.118(3) . ?
Pd2 C57 1.974(4) . ?
Pd2 C40 2.051(4) . ?
Pd2 N4 2.082(3) . ?
Pd2 O2 2.115(3) . ?
O1 C11 1.323(4) . ?
O2 C41 1.330(4) . ?
N1 C1 1.312(6) . ?
N1 C9 1.379(5) . ?
N2 C27 1.359(5) . ?
N2 C25 1.391(5) . ?
N2 C16 1.437(4) . ?
N3 C27 1.362(5) . ?
N3 C26 1.397(5) . ?
N3 C28 1.475(5) . ?
N4 C31 1.324(5) . ?
N4 C39 1.374(5) . ?
N5 C57 1.370(5) . ?
N5 C55 1.382(5) . ?
N5 C46 1.441(5) . ?
N6 C57 1.359(5) . ?
N6 C56 1.390(5) . ?
N6 C58 1.488(5) . ?
C1 C2 1.417(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.362(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.420(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.419(7) . ?
C4 C9 1.427(6) . ?
C5 C6 1.359(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.412(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.397(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.401(7) . ?
C8 C10 1.513(6) . ?
C10 H10 0.9300 . ?
C11 C16 1.425(5) . ?
C11 C12 1.426(5) . ?
C12 C13 1.408(5) . ?
C12 C17 1.536(5) . ?
C13 C14 1.393(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(5) . ?
C14 C21 1.545(5) . ?
C15 C16 1.385(5) . ?
C15 H15 0.9300 . ?
C17 C20 1.528(6) . ?
C17 C19 1.533(6) . ?
C17 C18 1.554(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.524(6) . ?
C21 C24 1.533(7) . ?
C21 C23 1.557(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.340(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C28 C30 1.498(7) . ?
C28 C29 1.523(7) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.408(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.356(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.424(7) . ?
C33 H33 0.9300 . ?
C34 C39 1.424(6) . ?
C34 C35 1.428(7) . ?
C35 C36 1.341(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.402(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.377(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.410(6) . ?
C38 C40 1.510(6) . ?
C40 H40 0.9300 . ?
C41 C46 1.415(5) . ?
C41 C42 1.417(5) . ?
C42 C43 1.397(5) . ?
C42 C47 1.535(5) . ?
C43 C44 1.396(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.382(5) . ?
C44 C51 1.540(5) . ?
C45 C46 1.392(5) . ?
C45 H45 0.9300 . ?
C47 C48 1.542(7) . ?
C47 C49 1.542(6) . ?
C47 C50 1.543(7) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C53 1.497(7) . ?
C51 C54 1.513(7) . ?
C51 C52 1.516(7) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.334(6) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C58 C60 1.500(7) . ?
C58 C59 1.514(7) . ?
C58 H58 0.9800 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C65 0.84(2) 3_767 ?
C61 C64 1.441(17) 3_767 ?
C61 C62 1.503(9) . ?
C62 C65 0.945(19) 3_767 ?
C62 C64 1.062(18) 3_767 ?
C62 C63 1.520(9) . ?
C63 C64 1.426(9) . ?
C63 C64 1.427(9) 3_767 ?
C63 C62 1.520(9) 3_767 ?
C64 C62 1.062(18) 3_767 ?
C64 C61 1.441(17) 3_767 ?
C64 C65 1.499(10) . ?
C65 C61 0.84(2) 3_767 ?
C65 C62 0.945(19) 3_767 ?

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
C27 Pd1 C10 98.53(17) . . ?
C27 Pd1 N1 177.75(15) . . ?
C10 Pd1 N1 82.54(17) . . ?
C27 Pd1 O1 86.60(13) . . ?
C10 Pd1 O1 172.47(17) . . ?
N1 Pd1 O1 92.53(13) . . ?
C57 Pd2 C40 98.80(16) . . ?
C57 Pd2 N4 179.46(14) . . ?
C40 Pd2 N4 81.14(15) . . ?
C57 Pd2 O2 85.82(13) . . ?
C40 Pd2 O2 174.09(14) . . ?
N4 Pd2 O2 94.26(12) . . ?
C11 O1 Pd1 117.9(2) . . ?
C41 O2 Pd2 117.0(2) . . ?
C1 N1 C9 119.3(4) . . ?
C1 N1 Pd1 127.2(3) . . ?
C9 N1 Pd1 113.5(3) . . ?
C27 N2 C25 110.5(3) . . ?
C27 N2 C16 127.1(3) . . ?
C25 N2 C16 122.3(3) . . ?
C27 N3 C26 110.7(3) . . ?
C27 N3 C28 126.7(3) . . ?
C26 N3 C28 122.6(3) . . ?
C31 N4 C39 118.8(4) . . ?
C31 N4 Pd2 128.0(3) . . ?
C39 N4 Pd2 112.9(3) . . ?
C57 N5 C55 110.4(3) . . ?
C57 N5 C46 126.2(3) . . ?
C55 N5 C46 123.3(3) . . ?
C57 N6 C56 110.7(3) . . ?
C57 N6 C58 124.9(3) . . ?
C56 N6 C58 124.3(3) . . ?
N1 C1 C2 123.4(5) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.6(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 125.5(5) . . ?
C5 C4 C9 117.0(5) . . ?
C3 C4 C9 117.5(5) . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 122.1(5) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 117.5(4) . . ?
C7 C8 C10 124.4(5) . . ?
C9 C8 C10 117.9(4) . . ?
N1 C9 C8 116.0(4) . . ?
N1 C9 C4 120.9(4) . . ?
C8 C9 C4 123.0(4) . . ?
C8 C10 Pd1 107.6(3) . . ?
C8 C10 H10 126.2 . . ?
Pd1 C10 H10 126.2 . . ?
O1 C11 C16 121.3(3) . . ?
O1 C11 C12 122.8(3) . . ?
C16 C11 C12 115.9(3) . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 C17 120.1(3) . . ?
C11 C12 C17 120.9(3) . . ?
C14 C13 C12 124.2(4) . . ?
C14 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
C15 C14 C13 116.4(3) . . ?
C15 C14 C21 120.9(4) . . ?
C13 C14 C21 122.8(4) . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 122.8(3) . . ?
C15 C16 N2 118.0(3) . . ?
C11 C16 N2 119.2(3) . . ?
C20 C17 C19 106.3(4) . . ?
C20 C17 C12 112.9(4) . . ?
C19 C17 C12 111.2(4) . . ?
C20 C17 C18 108.1(4) . . ?
C19 C17 C18 110.8(4) . . ?
C12 C17 C18 107.6(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C24 110.7(4) . . ?
C22 C21 C14 112.5(4) . . ?
C24 C21 C14 110.2(4) . . ?
C22 C21 C23 107.4(4) . . ?
C24 C21 C23 107.1(4) . . ?
C14 C21 C23 108.7(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N2 107.6(4) . . ?
C26 C25 H25 126.2 . . ?
N2 C25 H25 126.2 . . ?
C25 C26 N3 106.4(3) . . ?
C25 C26 H26 126.8 . . ?
N3 C26 H26 126.8 . . ?
N2 C27 N3 104.7(3) . . ?
N2 C27 Pd1 120.9(3) . . ?
N3 C27 Pd1 133.7(3) . . ?
N3 C28 C30 111.3(4) . . ?
N3 C28 C29 110.3(4) . . ?
C30 C28 C29 112.0(4) . . ?
N3 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C29 C28 H28 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C32 122.8(4) . . ?
N4 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C39 117.0(4) . . ?
C33 C34 C35 125.9(4) . . ?
C39 C34 C35 117.1(4) . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 122.1(5) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 121.2(5) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 117.3(4) . . ?
C37 C38 C40 126.4(4) . . ?
C39 C38 C40 116.1(4) . . ?
N4 C39 C38 116.2(4) . . ?
N4 C39 C34 121.7(4) . . ?
C38 C39 C34 122.1(4) . . ?
C38 C40 Pd2 107.8(3) . . ?
C38 C40 H40 126.1 . . ?
Pd2 C40 H40 126.1 . . ?
O2 C41 C46 121.8(3) . . ?
O2 C41 C42 122.0(3) . . ?
C46 C41 C42 116.2(3) . . ?
C43 C42 C41 118.6(3) . . ?
C43 C42 C47 120.2(3) . . ?
C41 C42 C47 121.1(3) . . ?
C44 C43 C42 124.7(4) . . ?
C44 C43 H43 117.7 . . ?
C42 C43 H43 117.7 . . ?
C45 C44 C43 116.2(4) . . ?
C45 C44 C51 121.4(4) . . ?
C43 C44 C51 122.3(4) . . ?
C44 C45 C46 120.9(4) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 123.0(3) . . ?
C45 C46 N5 117.7(3) . . ?
C41 C46 N5 119.2(3) . . ?
C42 C47 C48 110.7(4) . . ?
C42 C47 C49 112.8(3) . . ?
C48 C47 C49 106.3(4) . . ?
C42 C47 C50 107.5(4) . . ?
C48 C47 C50 111.1(4) . . ?
C49 C47 C50 108.5(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C51 C54 108.1(5) . . ?
C53 C51 C52 110.5(5) . . ?
C54 C51 C52 106.9(5) . . ?
C53 C51 C44 109.2(4) . . ?
C54 C51 C44 111.3(4) . . ?
C52 C51 C44 110.7(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 N5 107.6(4) . . ?
C56 C55 H55 126.2 . . ?
N5 C55 H55 126.2 . . ?
C55 C56 N6 106.9(4) . . ?
C55 C56 H56 126.6 . . ?
N6 C56 H56 126.6 . . ?
N6 C57 N5 104.4(3) . . ?
N6 C57 Pd2 134.2(3) . . ?
N5 C57 Pd2 120.8(3) . . ?
N6 C58 C60 111.0(4) . . ?
N6 C58 C59 109.9(4) . . ?
C60 C58 C59 111.7(4) . . ?
N6 C58 H58 108.0 . . ?
C60 C58 H58 108.0 . . ?
C59 C58 H58 108.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C65 C61 C64 77.1(12) 3_767 3_767 ?
C65 C61 C62 35.0(12) 3_767 . ?
C64 C61 C62 42.2(8) 3_767 . ?
C65 C62 C64 96.4(14) 3_767 3_767 ?
C65 C62 C61 30.7(11) 3_767 . ?
C64 C62 C61 65.8(10) 3_767 . ?
C65 C62 C63 160.5(16) 3_767 . ?
C64 C62 C63 64.2(7) 3_767 . ?
C61 C62 C63 130.0(11) . . ?
C64 C63 C64 180.0(6) . 3_767 ?
C64 C63 C62 137.9(7) . . ?
C64 C63 C62 42.1(7) 3_767 . ?
C64 C63 C62 42.1(7) . 3_767 ?
C64 C63 C62 137.9(7) 3_767 3_767 ?
C62 C63 C62 179.998(8) . 3_767 ?
C62 C64 C63 73.7(8) 3_767 . ?
C62 C64 C61 72.0(9) 3_767 3_767 ?
C63 C64 C61 145.6(12) . 3_767 ?
C62 C64 C65 38.8(10) 3_767 . ?
C63 C64 C65 112.4(12) . . ?
C61 C64 C65 33.2(8) 3_767 . ?
C61 C65 C62 114.3(18) 3_767 3_767 ?
C61 C65 C64 69.6(13) 3_767 . ?
C62 C65 C64 44.8(11) 3_767 . ?

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
C27 Pd1 O1 C11 -51.8(3) . . . . ?
C10 Pd1 O1 C11 81.4(13) . . . . ?
N1 Pd1 O1 C11 130.3(3) . . . . ?
C57 Pd2 O2 C41 54.0(3) . . . . ?
C40 Pd2 O2 C41 -87.7(14) . . . . ?
N4 Pd2 O2 C41 -126.5(3) . . . . ?
C27 Pd1 N1 C1 -53(4) . . . . ?
C10 Pd1 N1 C1 -171.4(4) . . . . ?
O1 Pd1 N1 C1 14.3(4) . . . . ?
C27 Pd1 N1 C9 130(4) . . . . ?
C10 Pd1 N1 C9 11.2(3) . . . . ?
O1 Pd1 N1 C9 -163.0(3) . . . . ?
C57 Pd2 N4 C31 84(16) . . . . ?
C40 Pd2 N4 C31 167.9(4) . . . . ?
O2 Pd2 N4 C31 -15.8(4) . . . . ?
C57 Pd2 N4 C39 -103(16) . . . . ?
C40 Pd2 N4 C39 -18.5(3) . . . . ?
O2 Pd2 N4 C39 157.8(3) . . . . ?
C9 N1 C1 C2 2.8(7) . . . . ?
Pd1 N1 C1 C2 -174.4(4) . . . . ?
N1 C1 C2 C3 -0.8(8) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C2 C3 C4 C5 -178.6(5) . . . . ?
C2 C3 C4 C9 -0.2(7) . . . . ?
C3 C4 C5 C6 179.1(5) . . . . ?
C9 C4 C5 C6 0.6(7) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
C5 C6 C7 C8 -0.8(8) . . . . ?
C6 C7 C8 C9 1.9(7) . . . . ?
C6 C7 C8 C10 -173.5(5) . . . . ?
C1 N1 C9 C8 176.7(4) . . . . ?
Pd1 N1 C9 C8 -5.8(5) . . . . ?
C1 N1 C9 C4 -3.6(6) . . . . ?
Pd1 N1 C9 C4 174.0(3) . . . . ?
C7 C8 C9 N1 177.9(4) . . . . ?
C10 C8 C9 N1 -6.4(6) . . . . ?
C7 C8 C9 C4 -1.9(7) . . . . ?
C10 C8 C9 C4 173.8(4) . . . . ?
C5 C4 C9 N1 -179.2(4) . . . . ?
C3 C4 C9 N1 2.2(6) . . . . ?
C5 C4 C9 C8 0.6(7) . . . . ?
C3 C4 C9 C8 -178.0(4) . . . . ?
C7 C8 C10 Pd1 -169.7(4) . . . . ?
C9 C8 C10 Pd1 14.9(5) . . . . ?
C27 Pd1 C10 C8 168.8(3) . . . . ?
N1 Pd1 C10 C8 -13.2(3) . . . . ?
O1 Pd1 C10 C8 36.2(15) . . . . ?
Pd1 O1 C11 C16 40.5(4) . . . . ?
Pd1 O1 C11 C12 -140.9(3) . . . . ?
O1 C11 C12 C13 175.4(3) . . . . ?
C16 C11 C12 C13 -5.9(5) . . . . ?
O1 C11 C12 C17 -1.5(6) . . . . ?
C16 C11 C12 C17 177.2(3) . . . . ?
C11 C12 C13 C14 1.1(6) . . . . ?
C17 C12 C13 C14 178.0(4) . . . . ?
C12 C13 C14 C15 3.2(6) . . . . ?
C12 C13 C14 C21 -177.7(4) . . . . ?
C13 C14 C15 C16 -2.3(6) . . . . ?
C21 C14 C15 C16 178.5(4) . . . . ?
C14 C15 C16 C11 -2.8(6) . . . . ?
C14 C15 C16 N2 175.5(3) . . . . ?
O1 C11 C16 C15 -174.4(3) . . . . ?
C12 C11 C16 C15 6.9(5) . . . . ?
O1 C11 C16 N2 7.3(5) . . . . ?
C12 C11 C16 N2 -171.4(3) . . . . ?
C27 N2 C16 C15 144.8(4) . . . . ?
C25 N2 C16 C15 -35.8(5) . . . . ?
C27 N2 C16 C11 -36.8(5) . . . . ?
C25 N2 C16 C11 142.6(4) . . . . ?
C13 C12 C17 C20 11.4(6) . . . . ?
C11 C12 C17 C20 -171.7(4) . . . . ?
C13 C12 C17 C19 130.8(4) . . . . ?
C11 C12 C17 C19 -52.4(5) . . . . ?
C13 C12 C17 C18 -107.7(4) . . . . ?
C11 C12 C17 C18 69.1(5) . . . . ?
C15 C14 C21 C22 -170.2(4) . . . . ?
C13 C14 C21 C22 10.7(6) . . . . ?
C15 C14 C21 C24 -46.1(6) . . . . ?
C13 C14 C21 C24 134.9(5) . . . . ?
C15 C14 C21 C23 71.1(5) . . . . ?
C13 C14 C21 C23 -108.0(5) . . . . ?
C27 N2 C25 C26 -0.8(5) . . . . ?
C16 N2 C25 C26 179.7(4) . . . . ?
N2 C25 C26 N3 0.9(5) . . . . ?
C27 N3 C26 C25 -0.7(5) . . . . ?
C28 N3 C26 C25 179.1(4) . . . . ?
C25 N2 C27 N3 0.4(4) . . . . ?
C16 N2 C27 N3 179.8(3) . . . . ?
C25 N2 C27 Pd1 -171.4(3) . . . . ?
C16 N2 C27 Pd1 8.1(5) . . . . ?
C26 N3 C27 N2 0.2(5) . . . . ?
C28 N3 C27 N2 -179.6(4) . . . . ?
C26 N3 C27 Pd1 170.4(3) . . . . ?
C28 N3 C27 Pd1 -9.4(7) . . . . ?
C10 Pd1 C27 N2 -147.2(3) . . . . ?
N1 Pd1 C27 N2 95(4) . . . . ?
O1 Pd1 C27 N2 27.3(3) . . . . ?
C10 Pd1 C27 N3 43.9(4) . . . . ?
N1 Pd1 C27 N3 -74(4) . . . . ?
O1 Pd1 C27 N3 -141.7(4) . . . . ?
C27 N3 C28 C30 -111.3(5) . . . . ?
C26 N3 C28 C30 69.0(6) . . . . ?
C27 N3 C28 C29 123.8(5) . . . . ?
C26 N3 C28 C29 -55.9(6) . . . . ?
C39 N4 C31 C32 -2.1(6) . . . . ?
Pd2 N4 C31 C32 171.2(3) . . . . ?
N4 C31 C32 C33 -2.0(7) . . . . ?
C31 C32 C33 C34 2.3(7) . . . . ?
C32 C33 C34 C39 1.2(7) . . . . ?
C32 C33 C34 C35 -179.2(5) . . . . ?
C33 C34 C35 C36 -178.2(5) . . . . ?
C39 C34 C35 C36 1.4(7) . . . . ?
C34 C35 C36 C37 1.5(8) . . . . ?
C35 C36 C37 C38 -2.1(8) . . . . ?
C36 C37 C38 C39 -0.4(7) . . . . ?
C36 C37 C38 C40 175.1(4) . . . . ?
C31 N4 C39 C38 -175.2(4) . . . . ?
Pd2 N4 C39 C38 10.5(4) . . . . ?
C31 N4 C39 C34 5.8(6) . . . . ?
Pd2 N4 C39 C34 -168.5(3) . . . . ?
C37 C38 C39 N4 -175.6(4) . . . . ?
C40 C38 C39 N4 8.5(5) . . . . ?
C37 C38 C39 C34 3.3(6) . . . . ?
C40 C38 C39 C34 -172.6(4) . . . . ?
C33 C34 C39 N4 -5.4(6) . . . . ?
C35 C34 C39 N4 175.1(4) . . . . ?
C33 C34 C39 C38 175.7(4) . . . . ?
C35 C34 C39 C38 -3.8(6) . . . . ?
C37 C38 C40 Pd2 161.7(4) . . . . ?
C39 C38 C40 Pd2 -22.8(4) . . . . ?
C57 Pd2 C40 C38 -159.4(3) . . . . ?
N4 Pd2 C40 C38 21.1(3) . . . . ?
O2 Pd2 C40 C38 -18.2(15) . . . . ?
Pd2 O2 C41 C46 -39.9(4) . . . . ?
Pd2 O2 C41 C42 140.4(3) . . . . ?
O2 C41 C42 C43 -174.7(4) . . . . ?
C46 C41 C42 C43 5.6(5) . . . . ?
O2 C41 C42 C47 1.8(6) . . . . ?
C46 C41 C42 C47 -177.9(4) . . . . ?
C41 C42 C43 C44 -0.6(6) . . . . ?
C47 C42 C43 C44 -177.1(4) . . . . ?
C42 C43 C44 C45 -3.6(6) . . . . ?
C42 C43 C44 C51 177.9(4) . . . . ?
C43 C44 C45 C46 2.5(6) . . . . ?
C51 C44 C45 C46 -178.9(4) . . . . ?
C44 C45 C46 C41 2.7(6) . . . . ?
C44 C45 C46 N5 -174.4(3) . . . . ?
O2 C41 C46 C45 173.5(4) . . . . ?
C42 C41 C46 C45 -6.8(5) . . . . ?
O2 C41 C46 N5 -9.4(5) . . . . ?
C42 C41 C46 N5 170.3(3) . . . . ?
C57 N5 C46 C45 -147.3(4) . . . . ?
C55 N5 C46 C45 37.6(6) . . . . ?
C57 N5 C46 C41 35.5(5) . . . . ?
C55 N5 C46 C41 -139.6(4) . . . . ?
C43 C42 C47 C48 -132.4(4) . . . . ?
C41 C42 C47 C48 51.2(5) . . . . ?
C43 C42 C47 C49 -13.4(6) . . . . ?
C41 C42 C47 C49 170.2(4) . . . . ?
C43 C42 C47 C50 106.1(4) . . . . ?
C41 C42 C47 C50 -70.3(5) . . . . ?
C45 C44 C51 C53 -79.1(6) . . . . ?
C43 C44 C51 C53 99.3(6) . . . . ?
C45 C44 C51 C54 40.2(6) . . . . ?
C43 C44 C51 C54 -141.3(4) . . . . ?
C45 C44 C51 C52 158.9(5) . . . . ?
C43 C44 C51 C52 -22.6(6) . . . . ?
C57 N5 C55 C56 -0.2(5) . . . . ?
C46 N5 C55 C56 175.6(4) . . . . ?
N5 C55 C56 N6 -0.2(6) . . . . ?
C57 N6 C56 C55 0.6(5) . . . . ?
C58 N6 C56 C55 -177.6(4) . . . . ?
C56 N6 C57 N5 -0.7(5) . . . . ?
C58 N6 C57 N5 177.4(4) . . . . ?
C56 N6 C57 Pd2 -171.8(3) . . . . ?
C58 N6 C57 Pd2 6.4(6) . . . . ?
C55 N5 C57 N6 0.6(4) . . . . ?
C46 N5 C57 N6 -175.0(3) . . . . ?
C55 N5 C57 Pd2 173.1(3) . . . . ?
C46 N5 C57 Pd2 -2.5(5) . . . . ?
C40 Pd2 C57 N6 -46.2(4) . . . . ?
N4 Pd2 C57 N6 38(16) . . . . ?
O2 Pd2 C57 N6 137.5(4) . . . . ?
C40 Pd2 C57 N5 143.9(3) . . . . ?
N4 Pd2 C57 N5 -132(16) . . . . ?
O2 Pd2 C57 N5 -32.4(3) . . . . ?
C57 N6 C58 C60 112.6(5) . . . . ?
C56 N6 C58 C60 -69.4(6) . . . . ?
C57 N6 C58 C59 -123.3(5) . . . . ?
C56 N6 C58 C59 54.6(6) . . . . ?
C64 C61 C62 C65 -175(3) 3_767 . . 3_767 ?
C65 C61 C62 C64 175(3) 3_767 . . 3_767 ?
C65 C61 C62 C63 175(3) 3_767 . . . ?
C64 C61 C62 C63 0.4(13) 3_767 . . . ?
C65 C62 C63 C64 -173(5) 3_767 . . . ?
C64 C62 C63 C64 179.999(18) 3_767 . . . ?
C61 C62 C63 C64 179.6(13) . . . . ?
C65 C62 C63 C64 7(5) 3_767 . . 3_767 ?
C61 C62 C63 C64 -0.4(13) . . . 3_767 ?
C65 C62 C63 C62 -21(19) 3_767 . . 3_767 ?
C64 C62 C63 C62 -27(19) 3_767 . . 3_767 ?
C61 C62 C63 C62 -28(19) . . . 3_767 ?
C64 C63 C64 C62 -27(7) 3_767 . . 3_767 ?
C62 C63 C64 C62 179.999(17) . . . 3_767 ?
C64 C63 C64 C61 -28(8) 3_767 . . 3_767 ?
C62 C63 C64 C61 179.4(18) . . . 3_767 ?
C62 C63 C64 C61 -0.6(18) 3_767 . . 3_767 ?
C64 C63 C64 C65 -26(8) 3_767 . . . ?
C62 C63 C64 C65 -178.5(11) . . . . ?
C62 C63 C64 C65 1.5(11) 3_767 . . . ?
C62 C64 C65 C61 -176(3) 3_767 . . 3_767 ?
C63 C64 C65 C61 -177.9(18) . . . 3_767 ?
C63 C64 C65 C62 -2.3(17) . . . 3_767 ?
C61 C64 C65 C62 176(3) 3_767 . . 3_767 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.86
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.639
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 1015092'
#######################################################################
#
#                 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_r130624d

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H46 N3 O Pd'
_chemical_formula_weight         619.14

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'
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                   10.217(2)
_cell_length_b                   16.494(3)
_cell_length_c                   18.475(4)
_cell_angle_alpha                101.68(3)
_cell_angle_beta                 90.47(3)
_cell_angle_gamma                91.58(3)
_cell_volume                     3047.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    11096
_cell_measurement_theta_min      1.8531
_cell_measurement_theta_max      32.6557

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1300
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8828
_exptl_absorpt_correction_T_max  0.9272
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            46320
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.1057
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         32.66
_reflns_number_total             21808
_reflns_number_gt                13909
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0755P)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_number_reflns         21808
_refine_ls_number_parameters     723
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1665
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 1.10588(2) 0.862765(14) 0.118881(12) 0.01638(6) Uani 1 1 d . . .
Pd2 Pd 0.37704(2) 0.861538(14) 0.619963(12) 0.01618(6) Uani 1 1 d . . .
O1 O 1.0753(2) 0.76342(14) 0.17085(12) 0.0204(5) Uani 1 1 d . . .
O2 O 0.3968(2) 0.76176(14) 0.67187(13) 0.0210(5) Uani 1 1 d . . .
N1 N 1.1792(3) 0.78977(16) 0.02395(14) 0.0187(5) Uani 1 1 d . . .
N2 N 0.9936(3) 0.91126(15) 0.26860(14) 0.0158(5) Uani 1 1 d . . .
N3 N 1.0434(3) 1.04190(16) 0.30949(14) 0.0176(5) Uani 1 1 d . . .
N4 N 0.2962(3) 0.78922(17) 0.52400(14) 0.0191(5) Uani 1 1 d . . .
N5 N 0.4969(3) 0.90825(16) 0.77051(14) 0.0167(5) Uani 1 1 d . . .
N6 N 0.4599(3) 1.03865(16) 0.81189(15) 0.0182(5) Uani 1 1 d . . .
C1 C 1.1444(3) 0.95475(19) 0.06336(18) 0.0204(6) Uani 1 1 d . . .
H1A H 1.0687 0.9914 0.0663 0.024 Uiso 1 1 calc R . .
H1B H 1.2216 0.9884 0.0857 0.024 Uiso 1 1 calc R . .
C2 C 1.1707(3) 0.9168(2) -0.01617(17) 0.0196(6) Uani 1 1 d . . .
C3 C 1.1755(3) 0.9579(2) -0.07442(19) 0.0248(7) Uani 1 1 d . . .
H3 H 1.1579 1.0153 -0.0653 0.030 Uiso 1 1 calc R . .
C4 C 1.2054(3) 0.9176(2) -0.14664(18) 0.0261(7) Uani 1 1 d . . .
H4 H 1.2043 0.9474 -0.1855 0.031 Uiso 1 1 calc R . .
C5 C 1.2363(3) 0.8355(2) -0.16142(18) 0.0265(7) Uani 1 1 d . . .
H5 H 1.2593 0.8092 -0.2100 0.032 Uiso 1 1 calc R . .
C6 C 1.2337(3) 0.7902(2) -0.10413(18) 0.0232(7) Uani 1 1 d . . .
C7 C 1.2632(4) 0.7055(2) -0.11358(19) 0.0288(8) Uani 1 1 d . . .
H7 H 1.2910 0.6760 -0.1602 0.035 Uiso 1 1 calc R . .
C8 C 1.2519(4) 0.6662(2) -0.0555(2) 0.0296(8) Uani 1 1 d . . .
H8 H 1.2737 0.6097 -0.0611 0.035 Uiso 1 1 calc R . .
C9 C 1.2073(4) 0.7103(2) 0.01286(19) 0.0252(7) Uani 1 1 d . . .
H9 H 1.1971 0.6820 0.0525 0.030 Uiso 1 1 calc R . .
C10 C 1.1955(3) 0.8310(2) -0.03295(17) 0.0193(6) Uani 1 1 d . . .
C11 C 0.9852(3) 0.75975(18) 0.22021(16) 0.0168(6) Uani 1 1 d . . .
C12 C 0.9263(3) 0.68105(19) 0.22701(17) 0.0187(6) Uani 1 1 d . . .
C13 C 0.8339(3) 0.6782(2) 0.28090(18) 0.0210(6) Uani 1 1 d . . .
H13 H 0.7976 0.6256 0.2847 0.025 Uiso 1 1 calc R . .
C14 C 0.7907(3) 0.74787(19) 0.32999(18) 0.0193(6) Uani 1 1 d . . .
C15 C 0.8446(3) 0.82383(19) 0.32304(17) 0.0177(6) Uani 1 1 d . . .
H15 H 0.8166 0.8728 0.3548 0.021 Uiso 1 1 calc R . .
C16 C 0.9396(3) 0.82969(18) 0.26997(16) 0.0165(5) Uani 1 1 d . . .
C17 C 0.9635(4) 0.60217(19) 0.17229(19) 0.0229(7) Uani 1 1 d . . .
C18 C 0.9258(4) 0.6111(2) 0.09321(19) 0.0303(8) Uani 1 1 d . . .
H18A H 0.8302 0.6124 0.0886 0.046 Uiso 1 1 calc R . .
H18B H 0.9581 0.5640 0.0574 0.046 Uiso 1 1 calc R . .
H18C H 0.9649 0.6627 0.0834 0.046 Uiso 1 1 calc R . .
C19 C 0.8896(4) 0.5244(2) 0.1867(2) 0.0320(8) Uani 1 1 d . . .
H19A H 0.9066 0.5185 0.2376 0.048 Uiso 1 1 calc R . .
H19B H 0.9197 0.4754 0.1523 0.048 Uiso 1 1 calc R . .
H19C H 0.7954 0.5299 0.1793 0.048 Uiso 1 1 calc R . .
C20 C 1.1099(4) 0.5867(2) 0.1775(2) 0.0289(8) Uani 1 1 d . . .
H20A H 1.1602 0.6370 0.1733 0.043 Uiso 1 1 calc R . .
H20B H 1.1335 0.5412 0.1374 0.043 Uiso 1 1 calc R . .
H20C H 1.1297 0.5722 0.2252 0.043 Uiso 1 1 calc R . .
C21 C 0.6916(3) 0.7375(2) 0.38980(19) 0.0226(6) Uani 1 1 d . . .
C22 C 0.5647(4) 0.6950(2) 0.3528(2) 0.0343(9) Uani 1 1 d . . .
H22A H 0.5843 0.6400 0.3242 0.051 Uiso 1 1 calc R . .
H22B H 0.5285 0.7285 0.3197 0.051 Uiso 1 1 calc R . .
H22C H 0.5008 0.6895 0.3909 0.051 Uiso 1 1 calc R . .
C23 C 0.6549(4) 0.8201(2) 0.4380(2) 0.0293(8) Uani 1 1 d . . .
H23A H 0.5949 0.8100 0.4765 0.044 Uiso 1 1 calc R . .
H23B H 0.6122 0.8539 0.4073 0.044 Uiso 1 1 calc R . .
H23C H 0.7343 0.8493 0.4611 0.044 Uiso 1 1 calc R . .
C24 C 0.7508(4) 0.6835(2) 0.4393(2) 0.0330(8) Uani 1 1 d . . .
H24A H 0.8335 0.7091 0.4609 0.050 Uiso 1 1 calc R . .
H24B H 0.7669 0.6284 0.4097 0.050 Uiso 1 1 calc R . .
H24C H 0.6897 0.6784 0.4788 0.050 Uiso 1 1 calc R . .
C25 C 0.9919(3) 0.97386(18) 0.32748(17) 0.0180(6) Uani 1 1 d . . .
H25 H 0.9590 0.9702 0.3747 0.022 Uiso 1 1 calc R . .
C26 C 1.0811(3) 1.02131(19) 0.23622(17) 0.0200(6) Uani 1 1 d . . .
H26 H 1.1207 1.0584 0.2091 0.024 Uiso 1 1 calc R . .
C27 C 1.0521(3) 0.93888(18) 0.20898(16) 0.0161(5) Uani 1 1 d . . .
C28 C 1.0579(3) 1.12612(19) 0.35824(17) 0.0188(6) Uani 1 1 d . . .
C29 C 1.0218(3) 1.1186(2) 0.43737(18) 0.0240(7) Uani 1 1 d . . .
H29A H 0.9302 1.0996 0.4381 0.036 Uiso 1 1 calc R . .
H29B H 1.0337 1.1727 0.4706 0.036 Uiso 1 1 calc R . .
H29C H 1.0785 1.0786 0.4538 0.036 Uiso 1 1 calc R . .
C30 C 1.1994(3) 1.1574(2) 0.35577(19) 0.0239(7) Uani 1 1 d . . .
H30A H 1.2578 1.1199 0.3743 0.036 Uiso 1 1 calc R . .
H30B H 1.2094 1.2130 0.3867 0.036 Uiso 1 1 calc R . .
H30C H 1.2219 1.1594 0.3047 0.036 Uiso 1 1 calc R . .
C31 C 0.9636(4) 1.1823(2) 0.3295(2) 0.0268(7) Uani 1 1 d . . .
H31A H 0.9845 1.1842 0.2782 0.040 Uiso 1 1 calc R . .
H31B H 0.9716 1.2382 0.3601 0.040 Uiso 1 1 calc R . .
H31C H 0.8737 1.1606 0.3318 0.040 Uiso 1 1 calc R . .
C32 C 0.3495(3) 0.95429(19) 0.56464(17) 0.0181(6) Uani 1 1 d . . .
H32A H 0.2760 0.9885 0.5864 0.022 Uiso 1 1 calc R . .
H32B H 0.4294 0.9904 0.5685 0.022 Uiso 1 1 calc R . .
C33 C 0.3193(3) 0.9169(2) 0.48466(17) 0.0198(6) Uani 1 1 d . . .
C34 C 0.3213(3) 0.9589(2) 0.42737(18) 0.0220(6) Uani 1 1 d . . .
H34 H 0.3452 1.0162 0.4373 0.026 Uiso 1 1 calc R . .
C35 C 0.2886(3) 0.9189(2) 0.35438(19) 0.0261(7) Uani 1 1 d . . .
H35 H 0.2943 0.9491 0.3158 0.031 Uiso 1 1 calc R . .
C36 C 0.2489(3) 0.8374(2) 0.33808(18) 0.0265(7) Uani 1 1 d . . .
H36 H 0.2247 0.8117 0.2889 0.032 Uiso 1 1 calc R . .
C37 C 0.2440(3) 0.7916(2) 0.39511(18) 0.0222(6) Uani 1 1 d . . .
C38 C 0.2045(4) 0.7071(2) 0.3845(2) 0.0283(8) Uani 1 1 d . . .
H38 H 0.1739 0.6782 0.3374 0.034 Uiso 1 1 calc R . .
C39 C 0.2107(4) 0.6672(2) 0.4425(2) 0.0300(8) Uani 1 1 d . . .
H39 H 0.1824 0.6108 0.4360 0.036 Uiso 1 1 calc R . .
C40 C 0.2589(3) 0.7098(2) 0.51202(19) 0.0244(7) Uani 1 1 d . . .
H40 H 0.2649 0.6809 0.5514 0.029 Uiso 1 1 calc R . .
C41 C 0.2852(3) 0.8319(2) 0.46722(17) 0.0191(6) Uani 1 1 d . . .
C42 C 0.4917(3) 0.75739(19) 0.72009(16) 0.0168(6) Uani 1 1 d . . .
C43 C 0.5451(3) 0.6785(2) 0.72386(18) 0.0203(6) Uani 1 1 d . . .
C44 C 0.6365(3) 0.6738(2) 0.77808(18) 0.0217(6) Uani 1 1 d . . .
H44 H 0.6684 0.6208 0.7805 0.026 Uiso 1 1 calc R . .
C45 C 0.6855(3) 0.7423(2) 0.82995(18) 0.0208(6) Uani 1 1 d . . .
C46 C 0.6386(3) 0.81936(19) 0.82379(17) 0.0189(6) Uani 1 1 d . . .
H46 H 0.6721 0.8679 0.8562 0.023 Uiso 1 1 calc R . .
C47 C 0.5435(3) 0.82644(19) 0.77091(17) 0.0175(6) Uani 1 1 d . . .
C48 C 0.5027(4) 0.6018(2) 0.66569(19) 0.0236(7) Uani 1 1 d . . .
C49 C 0.3563(4) 0.5823(2) 0.6714(2) 0.0308(8) Uani 1 1 d . . .
H49A H 0.3388 0.5678 0.7193 0.046 Uiso 1 1 calc R . .
H49B H 0.3299 0.5356 0.6317 0.046 Uiso 1 1 calc R . .
H49C H 0.3064 0.6309 0.6667 0.046 Uiso 1 1 calc R . .
C50 C 0.5347(4) 0.6182(2) 0.58875(19) 0.0298(8) Uani 1 1 d . . .
H50A H 0.4899 0.6677 0.5812 0.045 Uiso 1 1 calc R . .
H50B H 0.5051 0.5704 0.5509 0.045 Uiso 1 1 calc R . .
H50C H 0.6295 0.6268 0.5850 0.045 Uiso 1 1 calc R . .
C51 C 0.5764(4) 0.5246(2) 0.6747(2) 0.0348(9) Uani 1 1 d . . .
H51A H 0.6709 0.5359 0.6732 0.052 Uiso 1 1 calc R . .
H51B H 0.5511 0.4783 0.6344 0.052 Uiso 1 1 calc R . .
H51C H 0.5542 0.5103 0.7221 0.052 Uiso 1 1 calc R . .
C52 C 0.7810(4) 0.7304(2) 0.89134(19) 0.0252(7) Uani 1 1 d . . .
C53 C 0.7117(5) 0.6786(3) 0.9407(2) 0.0380(9) Uani 1 1 d . . .
H53A H 0.7700 0.6735 0.9818 0.057 Uiso 1 1 calc R . .
H53B H 0.6890 0.6234 0.9116 0.057 Uiso 1 1 calc R . .
H53C H 0.6317 0.7059 0.9603 0.057 Uiso 1 1 calc R . .
C54 C 0.8300(4) 0.8130(2) 0.9396(2) 0.0300(8) Uani 1 1 d . . .
H54A H 0.7550 0.8440 0.9620 0.045 Uiso 1 1 calc R . .
H54B H 0.8777 0.8455 0.9090 0.045 Uiso 1 1 calc R . .
H54C H 0.8883 0.8020 0.9787 0.045 Uiso 1 1 calc R . .
C55 C 0.9028(4) 0.6848(3) 0.8569(2) 0.0363(9) Uani 1 1 d . . .
H55A H 0.9617 0.6754 0.8963 0.055 Uiso 1 1 calc R . .
H55B H 0.9487 0.7187 0.8266 0.055 Uiso 1 1 calc R . .
H55C H 0.8753 0.6315 0.8258 0.055 Uiso 1 1 calc R . .
C56 C 0.5049(3) 0.97073(19) 0.82953(17) 0.0186(6) Uani 1 1 d . . .
H56 H 0.5380 0.9668 0.8769 0.022 Uiso 1 1 calc R . .
C57 C 0.4205(3) 1.01887(19) 0.73790(17) 0.0193(6) Uani 1 1 d . . .
H57 H 0.3853 1.0565 0.7108 0.023 Uiso 1 1 calc R . .
C58 C 0.4406(3) 0.93674(19) 0.71040(17) 0.0178(6) Uani 1 1 d . . .
C59 C 0.4558(3) 1.1225(2) 0.86081(18) 0.0223(6) Uani 1 1 d . . .
C60 C 0.5571(4) 1.1782(2) 0.8323(2) 0.0273(7) Uani 1 1 d . . .
H60A H 0.6444 1.1558 0.8350 0.041 Uiso 1 1 calc R . .
H60B H 0.5558 1.2342 0.8628 0.041 Uiso 1 1 calc R . .
H60C H 0.5359 1.1803 0.7809 0.041 Uiso 1 1 calc R . .
C61 C 0.4903(4) 1.1156(2) 0.93977(18) 0.0254(7) Uani 1 1 d . . .
H61A H 0.4265 1.0783 0.9568 0.038 Uiso 1 1 calc R . .
H61B H 0.4883 1.1705 0.9722 0.038 Uiso 1 1 calc R . .
H61C H 0.5782 1.0935 0.9411 0.038 Uiso 1 1 calc R . .
C62 C 0.3192(3) 1.1557(2) 0.85664(19) 0.0248(7) Uani 1 1 d . . .
H62A H 0.2989 1.1595 0.8055 0.037 Uiso 1 1 calc R . .
H62B H 0.3154 1.2107 0.8886 0.037 Uiso 1 1 calc R . .
H62C H 0.2551 1.1181 0.8731 0.037 Uiso 1 1 calc R . .
C63 C 0.5221(4) 0.5151(3) 0.0387(2) 0.0381(9) Uani 1 1 d . . .
H63A H 0.5248 0.4667 0.0628 0.046 Uiso 1 1 calc R . .
H63B H 0.6132 0.5369 0.0378 0.046 Uiso 1 1 calc R . .
C64 C 0.4481(6) 0.5778(3) 0.0853(3) 0.0573(14) Uani 1 1 d . . .
H64A H 0.3561 0.5574 0.0857 0.069 Uiso 1 1 calc R . .
H64B H 0.4486 0.6277 0.0632 0.069 Uiso 1 1 calc R . .
C65 C 0.4973(7) 0.6025(4) 0.1641(3) 0.0679(16) Uani 1 1 d . . .
H65A H 0.5091 0.5527 0.1846 0.102 Uiso 1 1 calc R . .
H65B H 0.4336 0.6378 0.1937 0.102 Uiso 1 1 calc R . .
H65C H 0.5813 0.6330 0.1654 0.102 Uiso 1 1 calc R . .
C66 C 1.0152(4) 0.5163(3) 0.5416(2) 0.0379(9) Uani 1 1 d . . .
H66A H 1.0141 0.4686 0.5667 0.046 Uiso 1 1 calc R . .
H66B H 1.1049 0.5412 0.5468 0.046 Uiso 1 1 calc R . .
C67 C 0.9269(5) 0.5762(3) 0.5786(3) 0.0451(11) Uani 1 1 d . . .
H67A H 0.8361 0.5548 0.5671 0.054 Uiso 1 1 calc R . .
H67B H 0.9382 0.6275 0.5590 0.054 Uiso 1 1 calc R . .
C68 C 0.9457(5) 0.5978(3) 0.6627(3) 0.0533(13) Uani 1 1 d . . .
H68A H 0.9455 0.5468 0.6821 0.080 Uiso 1 1 calc R . .
H68B H 0.8742 0.6325 0.6847 0.080 Uiso 1 1 calc R . .
H68C H 1.0295 0.6281 0.6750 0.080 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 C27 1.964(3) . ?
Pd1 C1 2.028(3) . ?
Pd1 N1 2.075(3) . ?
Pd1 O1 2.078(2) . ?
Pd2 C58 1.962(3) . ?
Pd2 C32 2.029(3) . ?
Pd2 N4 2.077(3) . ?
Pd2 O2 2.079(2) . ?
O1 C11 1.310(4) . ?
O2 C42 1.325(4) . ?
N1 C9 1.324(4) . ?
N1 C10 1.372(4) . ?
N2 C25 1.340(4) . ?
N2 C27 1.406(4) . ?
N2 C16 1.445(4) . ?
N3 C25 1.330(4) . ?
N3 C26 1.387(4) . ?
N3 C28 1.498(4) . ?
N4 C40 1.327(4) . ?
N4 C41 1.382(4) . ?
N5 C56 1.340(4) . ?
N5 C58 1.415(4) . ?
N5 C47 1.445(4) . ?
N6 C56 1.322(4) . ?
N6 C57 1.393(4) . ?
N6 C59 1.493(4) . ?
C1 C2 1.506(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.384(4) . ?
C2 C10 1.415(5) . ?
C3 C4 1.405(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(5) . ?
C5 H5 0.9500 . ?
C6 C10 1.414(4) . ?
C6 C7 1.415(5) . ?
C7 C8 1.365(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C16 1.414(4) . ?
C11 C12 1.445(4) . ?
C12 C13 1.385(4) . ?
C12 C17 1.537(4) . ?
C13 C14 1.397(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 C21 1.537(4) . ?
C15 C16 1.401(4) . ?
C15 H15 0.9500 . ?
C17 C20 1.529(5) . ?
C17 C19 1.541(5) . ?
C17 C18 1.545(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.527(5) . ?
C21 C24 1.531(5) . ?
C21 C22 1.543(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C26 C27 1.374(4) . ?
C26 H26 0.9500 . ?
C28 C31 1.519(5) . ?
C28 C30 1.525(5) . ?
C28 C29 1.539(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.507(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.378(4) . ?
C33 C41 1.407(5) . ?
C34 C35 1.409(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.366(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.415(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.416(5) . ?
C37 C41 1.418(4) . ?
C38 C39 1.367(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.411(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C42 C47 1.409(4) . ?
C42 C43 1.438(4) . ?
C43 C44 1.379(5) . ?
C43 C48 1.534(5) . ?
C44 C45 1.403(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(4) . ?
C45 C52 1.537(5) . ?
C46 C47 1.396(4) . ?
C46 H46 0.9500 . ?
C48 C49 1.531(5) . ?
C48 C51 1.534(5) . ?
C48 C50 1.535(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.536(5) . ?
C52 C54 1.537(5) . ?
C52 C55 1.546(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56 0.9500 . ?
C57 C58 1.369(4) . ?
C57 H57 0.9500 . ?
C59 C62 1.520(5) . ?
C59 C61 1.525(5) . ?
C59 C60 1.531(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.440(7) . ?
C63 C63 1.479(9) 2_665 ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.509(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.430(6) . ?
C66 C66 1.547(9) 2_766 ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.530(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 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
C27 Pd1 C1 93.89(12) . . ?
C27 Pd1 N1 174.34(11) . . ?
C1 Pd1 N1 82.49(12) . . ?
C27 Pd1 O1 89.78(11) . . ?
C1 Pd1 O1 176.01(11) . . ?
N1 Pd1 O1 93.72(10) . . ?
C58 Pd2 C32 93.77(13) . . ?
C58 Pd2 N4 174.85(12) . . ?
C32 Pd2 N4 82.68(12) . . ?
C58 Pd2 O2 89.68(11) . . ?
C32 Pd2 O2 176.29(11) . . ?
N4 Pd2 O2 93.78(10) . . ?
C11 O1 Pd1 124.6(2) . . ?
C42 O2 Pd2 123.36(19) . . ?
C9 N1 C10 118.8(3) . . ?
C9 N1 Pd1 127.7(2) . . ?
C10 N1 Pd1 113.5(2) . . ?
C25 N2 C27 109.6(2) . . ?
C25 N2 C16 122.5(2) . . ?
C27 N2 C16 127.9(2) . . ?
C25 N3 C26 107.5(3) . . ?
C25 N3 C28 127.0(3) . . ?
C26 N3 C28 125.5(3) . . ?
C40 N4 C41 119.1(3) . . ?
C40 N4 Pd2 128.0(2) . . ?
C41 N4 Pd2 112.9(2) . . ?
C56 N5 C58 109.2(3) . . ?
C56 N5 C47 123.2(3) . . ?
C58 N5 C47 127.5(3) . . ?
C56 N6 C57 107.6(3) . . ?
C56 N6 C59 126.8(3) . . ?
C57 N6 C59 125.6(3) . . ?
C2 C1 Pd1 108.8(2) . . ?
C2 C1 H1A 109.9 . . ?
Pd1 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
Pd1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C3 C2 C10 116.7(3) . . ?
C3 C2 C1 126.3(3) . . ?
C10 C2 C1 117.0(3) . . ?
C2 C3 C4 122.2(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C10 118.4(3) . . ?
C5 C6 C7 124.3(3) . . ?
C10 C6 C7 117.3(3) . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
N1 C9 C8 122.5(3) . . ?
N1 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
N1 C10 C6 122.0(3) . . ?
N1 C10 C2 115.9(3) . . ?
C6 C10 C2 122.1(3) . . ?
O1 C11 C16 123.9(3) . . ?
O1 C11 C12 120.5(3) . . ?
C16 C11 C12 115.6(3) . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 C17 121.0(3) . . ?
C11 C12 C17 119.3(3) . . ?
C12 C13 C14 124.0(3) . . ?
C12 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
C15 C14 C13 116.9(3) . . ?
C15 C14 C21 123.3(3) . . ?
C13 C14 C21 119.8(3) . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 122.7(3) . . ?
C15 C16 N2 117.2(3) . . ?
C11 C16 N2 120.0(3) . . ?
C20 C17 C12 111.1(3) . . ?
C20 C17 C19 107.1(3) . . ?
C12 C17 C19 112.3(3) . . ?
C20 C17 C18 110.4(3) . . ?
C12 C17 C18 108.9(3) . . ?
C19 C17 C18 106.9(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C24 108.7(3) . . ?
C23 C21 C14 112.6(3) . . ?
C24 C21 C14 108.9(3) . . ?
C23 C21 C22 107.6(3) . . ?
C24 C21 C22 109.4(3) . . ?
C14 C21 C22 109.5(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 N2 109.4(3) . . ?
N3 C25 H25 125.3 . . ?
N2 C25 H25 125.3 . . ?
C27 C26 N3 109.4(3) . . ?
C27 C26 H26 125.3 . . ?
N3 C26 H26 125.3 . . ?
C26 C27 N2 104.2(3) . . ?
C26 C27 Pd1 132.0(2) . . ?
N2 C27 Pd1 122.7(2) . . ?
N3 C28 C31 107.6(3) . . ?
N3 C28 C30 108.9(3) . . ?
C31 C28 C30 111.4(3) . . ?
N3 C28 C29 108.1(3) . . ?
C31 C28 C29 110.2(3) . . ?
C30 C28 C29 110.6(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 Pd2 108.8(2) . . ?
C33 C32 H32A 109.9 . . ?
Pd2 C32 H32A 109.9 . . ?
C33 C32 H32B 109.9 . . ?
Pd2 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C34 C33 C41 117.3(3) . . ?
C34 C33 C32 125.6(3) . . ?
C41 C33 C32 117.1(3) . . ?
C33 C34 C35 121.5(3) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 121.2(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 119.5(3) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 124.2(3) . . ?
C36 C37 C41 118.3(3) . . ?
C38 C37 C41 117.5(3) . . ?
C39 C38 C37 119.6(3) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
N4 C40 C39 121.9(3) . . ?
N4 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
N4 C41 C33 116.3(3) . . ?
N4 C41 C37 121.7(3) . . ?
C33 C41 C37 122.0(3) . . ?
O2 C42 C47 123.7(3) . . ?
O2 C42 C43 120.0(3) . . ?
C47 C42 C43 116.3(3) . . ?
C44 C43 C42 119.4(3) . . ?
C44 C43 C48 121.3(3) . . ?
C42 C43 C48 119.2(3) . . ?
C43 C44 C45 124.1(3) . . ?
C43 C44 H44 117.9 . . ?
C45 C44 H44 117.9 . . ?
C46 C45 C44 116.4(3) . . ?
C46 C45 C52 123.2(3) . . ?
C44 C45 C52 120.4(3) . . ?
C45 C46 C47 121.2(3) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C42 122.4(3) . . ?
C46 C47 N5 117.4(3) . . ?
C42 C47 N5 120.1(3) . . ?
C49 C48 C43 110.7(3) . . ?
C49 C48 C51 107.4(3) . . ?
C43 C48 C51 112.2(3) . . ?
C49 C48 C50 110.6(3) . . ?
C43 C48 C50 108.6(3) . . ?
C51 C48 C50 107.1(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C45 108.8(3) . . ?
C53 C52 C54 108.8(3) . . ?
C45 C52 C54 112.6(3) . . ?
C53 C52 C55 109.4(3) . . ?
C45 C52 C55 109.9(3) . . ?
C54 C52 C55 107.2(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 N5 109.7(3) . . ?
N6 C56 H56 125.2 . . ?
N5 C56 H56 125.2 . . ?
C58 C57 N6 109.4(3) . . ?
C58 C57 H57 125.3 . . ?
N6 C57 H57 125.3 . . ?
C57 C58 N5 104.1(3) . . ?
C57 C58 Pd2 131.9(2) . . ?
N5 C58 Pd2 122.7(2) . . ?
N6 C59 C62 108.8(3) . . ?
N6 C59 C61 109.0(3) . . ?
C62 C59 C61 110.8(3) . . ?
N6 C59 C60 107.4(3) . . ?
C62 C59 C60 110.5(3) . . ?
C61 C59 C60 110.3(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C63 118.6(5) . 2_665 ?
C64 C63 H63A 107.7 . . ?
C63 C63 H63A 107.7 2_665 . ?
C64 C63 H63B 107.7 . . ?
C63 C63 H63B 107.7 2_665 . ?
H63A C63 H63B 107.1 . . ?
C63 C64 C65 115.0(5) . . ?
C63 C64 H64A 108.5 . . ?
C65 C64 H64A 108.5 . . ?
C63 C64 H64B 108.5 . . ?
C65 C64 H64B 108.5 . . ?
H64A C64 H64B 107.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C66 115.0(5) . 2_766 ?
C67 C66 H66A 108.5 . . ?
C66 C66 H66A 108.5 2_766 . ?
C67 C66 H66B 108.5 . . ?
C66 C66 H66B 108.5 2_766 . ?
H66A C66 H66B 107.5 . . ?
C66 C67 C68 114.2(4) . . ?
C66 C67 H67A 108.7 . . ?
C68 C67 H67A 108.7 . . ?
C66 C67 H67B 108.7 . . ?
C68 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 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
C27 Pd1 O1 C11 32.9(3) . . . . ?
C1 Pd1 O1 C11 -170.3(16) . . . . ?
N1 Pd1 O1 C11 -151.6(2) . . . . ?
C58 Pd2 O2 C42 -35.3(2) . . . . ?
C32 Pd2 O2 C42 165.9(16) . . . . ?
N4 Pd2 O2 C42 148.5(2) . . . . ?
C27 Pd1 N1 C9 120.6(11) . . . . ?
C1 Pd1 N1 C9 171.2(3) . . . . ?
O1 Pd1 N1 C9 -7.6(3) . . . . ?
C27 Pd1 N1 C10 -61.3(13) . . . . ?
C1 Pd1 N1 C10 -10.7(2) . . . . ?
O1 Pd1 N1 C10 170.6(2) . . . . ?
C58 Pd2 N4 C40 -124.3(12) . . . . ?
C32 Pd2 N4 C40 -171.1(3) . . . . ?
O2 Pd2 N4 C40 7.8(3) . . . . ?
C58 Pd2 N4 C41 57.3(13) . . . . ?
C32 Pd2 N4 C41 10.5(2) . . . . ?
O2 Pd2 N4 C41 -170.6(2) . . . . ?
C27 Pd1 C1 C2 -171.4(2) . . . . ?
N1 Pd1 C1 C2 13.0(2) . . . . ?
O1 Pd1 C1 C2 31.9(18) . . . . ?
Pd1 C1 C2 C3 166.5(3) . . . . ?
Pd1 C1 C2 C10 -14.8(4) . . . . ?
C10 C2 C3 C4 -1.0(5) . . . . ?
C1 C2 C3 C4 177.7(3) . . . . ?
C2 C3 C4 C5 -2.5(5) . . . . ?
C3 C4 C5 C6 2.1(5) . . . . ?
C4 C5 C6 C10 1.7(5) . . . . ?
C4 C5 C6 C7 179.8(3) . . . . ?
C5 C6 C7 C8 -176.9(4) . . . . ?
C10 C6 C7 C8 1.2(5) . . . . ?
C6 C7 C8 C9 1.6(6) . . . . ?
C10 N1 C9 C8 -0.8(5) . . . . ?
Pd1 N1 C9 C8 177.3(3) . . . . ?
C7 C8 C9 N1 -1.9(6) . . . . ?
C9 N1 C10 C6 3.9(5) . . . . ?
Pd1 N1 C10 C6 -174.5(2) . . . . ?
C9 N1 C10 C2 -176.6(3) . . . . ?
Pd1 N1 C10 C2 5.1(4) . . . . ?
C5 C6 C10 N1 174.1(3) . . . . ?
C7 C6 C10 N1 -4.1(5) . . . . ?
C5 C6 C10 C2 -5.4(5) . . . . ?
C7 C6 C10 C2 176.4(3) . . . . ?
C3 C2 C10 N1 -174.5(3) . . . . ?
C1 C2 C10 N1 6.6(4) . . . . ?
C3 C2 C10 C6 5.0(5) . . . . ?
C1 C2 C10 C6 -173.8(3) . . . . ?
Pd1 O1 C11 C16 -31.2(4) . . . . ?
Pd1 O1 C11 C12 149.3(2) . . . . ?
O1 C11 C12 C13 178.2(3) . . . . ?
C16 C11 C12 C13 -1.3(4) . . . . ?
O1 C11 C12 C17 -4.1(5) . . . . ?
C16 C11 C12 C17 176.4(3) . . . . ?
C11 C12 C13 C14 0.9(5) . . . . ?
C17 C12 C13 C14 -176.7(3) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C12 C13 C14 C21 -177.6(3) . . . . ?
C13 C14 C15 C16 -1.2(5) . . . . ?
C21 C14 C15 C16 176.7(3) . . . . ?
C14 C15 C16 C11 0.7(5) . . . . ?
C14 C15 C16 N2 -177.8(3) . . . . ?
O1 C11 C16 C15 -178.9(3) . . . . ?
C12 C11 C16 C15 0.5(5) . . . . ?
O1 C11 C16 N2 -0.5(5) . . . . ?
C12 C11 C16 N2 179.0(3) . . . . ?
C25 N2 C16 C15 22.8(4) . . . . ?
C27 N2 C16 C15 -156.0(3) . . . . ?
C25 N2 C16 C11 -155.7(3) . . . . ?
C27 N2 C16 C11 25.4(5) . . . . ?
C13 C12 C17 C20 -121.1(3) . . . . ?
C11 C12 C17 C20 61.2(4) . . . . ?
C13 C12 C17 C19 -1.2(5) . . . . ?
C11 C12 C17 C19 -178.8(3) . . . . ?
C13 C12 C17 C18 117.1(4) . . . . ?
C11 C12 C17 C18 -60.6(4) . . . . ?
C15 C14 C21 C23 2.6(5) . . . . ?
C13 C14 C21 C23 -179.6(3) . . . . ?
C15 C14 C21 C24 -118.1(4) . . . . ?
C13 C14 C21 C24 59.7(4) . . . . ?
C15 C14 C21 C22 122.3(4) . . . . ?
C13 C14 C21 C22 -59.9(4) . . . . ?
C26 N3 C25 N2 -0.8(4) . . . . ?
C28 N3 C25 N2 178.7(3) . . . . ?
C27 N2 C25 N3 1.4(4) . . . . ?
C16 N2 C25 N3 -177.7(3) . . . . ?
C25 N3 C26 C27 -0.1(4) . . . . ?
C28 N3 C26 C27 -179.6(3) . . . . ?
N3 C26 C27 N2 0.9(4) . . . . ?
N3 C26 C27 Pd1 -166.5(2) . . . . ?
C25 N2 C27 C26 -1.4(3) . . . . ?
C16 N2 C27 C26 177.6(3) . . . . ?
C25 N2 C27 Pd1 167.5(2) . . . . ?
C16 N2 C27 Pd1 -13.5(4) . . . . ?
C1 Pd1 C27 C26 -23.8(3) . . . . ?
N1 Pd1 C27 C26 26.3(14) . . . . ?
O1 Pd1 C27 C26 154.6(3) . . . . ?
C1 Pd1 C27 N2 170.7(3) . . . . ?
N1 Pd1 C27 N2 -139.1(11) . . . . ?
O1 Pd1 C27 N2 -10.8(3) . . . . ?
C25 N3 C28 C31 -110.5(3) . . . . ?
C26 N3 C28 C31 68.8(4) . . . . ?
C25 N3 C28 C30 128.6(3) . . . . ?
C26 N3 C28 C30 -52.0(4) . . . . ?
C25 N3 C28 C29 8.4(4) . . . . ?
C26 N3 C28 C29 -172.3(3) . . . . ?
C58 Pd2 C32 C33 170.8(2) . . . . ?
N4 Pd2 C32 C33 -12.9(2) . . . . ?
O2 Pd2 C32 C33 -30.4(18) . . . . ?
Pd2 C32 C33 C34 -165.9(3) . . . . ?
Pd2 C32 C33 C41 14.7(3) . . . . ?
C41 C33 C34 C35 0.9(5) . . . . ?
C32 C33 C34 C35 -178.5(3) . . . . ?
C33 C34 C35 C36 2.5(5) . . . . ?
C34 C35 C36 C37 -1.8(5) . . . . ?
C35 C36 C37 C38 -180.0(3) . . . . ?
C35 C36 C37 C41 -2.1(5) . . . . ?
C36 C37 C38 C39 176.1(4) . . . . ?
C41 C37 C38 C39 -1.8(5) . . . . ?
C37 C38 C39 C40 -1.4(6) . . . . ?
C41 N4 C40 C39 1.3(5) . . . . ?
Pd2 N4 C40 C39 -177.0(3) . . . . ?
C38 C39 C40 N4 1.7(6) . . . . ?
C40 N4 C41 C33 176.5(3) . . . . ?
Pd2 N4 C41 C33 -4.9(3) . . . . ?
C40 N4 C41 C37 -4.6(5) . . . . ?
Pd2 N4 C41 C37 173.9(2) . . . . ?
C34 C33 C41 N4 173.9(3) . . . . ?
C32 C33 C41 N4 -6.7(4) . . . . ?
C34 C33 C41 C37 -5.0(5) . . . . ?
C32 C33 C41 C37 174.5(3) . . . . ?
C36 C37 C41 N4 -173.2(3) . . . . ?
C38 C37 C41 N4 4.8(5) . . . . ?
C36 C37 C41 C33 5.6(5) . . . . ?
C38 C37 C41 C33 -176.3(3) . . . . ?
Pd2 O2 C42 C47 35.5(4) . . . . ?
Pd2 O2 C42 C43 -146.3(2) . . . . ?
O2 C42 C43 C44 -174.9(3) . . . . ?
C47 C42 C43 C44 3.4(4) . . . . ?
O2 C42 C43 C48 7.3(4) . . . . ?
C47 C42 C43 C48 -174.4(3) . . . . ?
C42 C43 C44 C45 -1.9(5) . . . . ?
C48 C43 C44 C45 175.9(3) . . . . ?
C43 C44 C45 C46 -1.4(5) . . . . ?
C43 C44 C45 C52 176.3(3) . . . . ?
C44 C45 C46 C47 3.0(5) . . . . ?
C52 C45 C46 C47 -174.6(3) . . . . ?
C45 C46 C47 C42 -1.4(5) . . . . ?
C45 C46 C47 N5 177.5(3) . . . . ?
O2 C42 C47 C46 176.4(3) . . . . ?
C43 C42 C47 C46 -1.8(4) . . . . ?
O2 C42 C47 N5 -2.5(4) . . . . ?
C43 C42 C47 N5 179.3(3) . . . . ?
C56 N5 C47 C46 -22.6(4) . . . . ?
C58 N5 C47 C46 155.5(3) . . . . ?
C56 N5 C47 C42 156.4(3) . . . . ?
C58 N5 C47 C42 -25.5(4) . . . . ?
C44 C43 C48 C49 118.1(4) . . . . ?
C42 C43 C48 C49 -64.1(4) . . . . ?
C44 C43 C48 C51 -1.9(5) . . . . ?
C42 C43 C48 C51 175.8(3) . . . . ?
C44 C43 C48 C50 -120.2(3) . . . . ?
C42 C43 C48 C50 57.5(4) . . . . ?
C46 C45 C52 C53 114.7(4) . . . . ?
C44 C45 C52 C53 -62.8(4) . . . . ?
C46 C45 C52 C54 -6.0(5) . . . . ?
C44 C45 C52 C54 176.5(3) . . . . ?
C46 C45 C52 C55 -125.5(4) . . . . ?
C44 C45 C52 C55 57.1(4) . . . . ?
C57 N6 C56 N5 0.2(4) . . . . ?
C59 N6 C56 N5 -177.7(3) . . . . ?
C58 N5 C56 N6 -1.1(4) . . . . ?
C47 N5 C56 N6 177.3(3) . . . . ?
C56 N6 C57 C58 0.8(4) . . . . ?
C59 N6 C57 C58 178.8(3) . . . . ?
N6 C57 C58 N5 -1.4(3) . . . . ?
N6 C57 C58 Pd2 165.5(2) . . . . ?
C56 N5 C58 C57 1.6(3) . . . . ?
C47 N5 C58 C57 -176.8(3) . . . . ?
C56 N5 C58 Pd2 -166.9(2) . . . . ?
C47 N5 C58 Pd2 14.8(4) . . . . ?
C32 Pd2 C58 C57 24.7(3) . . . . ?
N4 Pd2 C58 C57 -21.7(15) . . . . ?
O2 Pd2 C58 C57 -154.0(3) . . . . ?
C32 Pd2 C58 N5 -170.5(3) . . . . ?
N4 Pd2 C58 N5 143.1(11) . . . . ?
O2 Pd2 C58 N5 10.9(3) . . . . ?
C56 N6 C59 C62 -130.7(3) . . . . ?
C57 N6 C59 C62 51.8(4) . . . . ?
C56 N6 C59 C61 -9.7(4) . . . . ?
C57 N6 C59 C61 172.7(3) . . . . ?
C56 N6 C59 C60 109.7(4) . . . . ?
C57 N6 C59 C60 -67.8(4) . . . . ?
C63 C63 C64 C65 177.8(5) 2_665 . . . ?
C66 C66 C67 C68 171.2(4) 2_766 . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        32.66
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         2.477
_refine_diff_density_min         -2.246
_refine_diff_density_rms         0.142
_database_code_depnum_ccdc_archive 'CCDC 1015093'
