# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2003



data_global
_publ_contact_author_email       hatano@nubio.nagoya-u.ac.jp
_publ_contact_author_name        'Manabu Hatano'
_journal_name_full               Org.Biomol.Chem.
_journal_coden_Cambridge         0177
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Manabu Hatano'
'Koichi Mikami'

data_aaa1
_database_code_CSD               210470

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            
;
(h3-Allyl)[(aS)-2-[4,4-dimethyl-oxazol-2-yl]-2^[$B!G^[(B-diphenylphosphino-
1,1^[$B!G^[(B-binaphthyl]palladium(II) hexafluoroantimonate
;
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H30 F6 N O P Pd Sb'
_chemical_formula_weight         877.74

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   17.6824(3)
_cell_length_b                   17.9641(4)
_cell_length_c                   11.6546(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3702.06(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    253(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1732
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      253(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4707
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4707
_reflns_number_gt                4478
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0391P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.41(3)
_refine_ls_number_reflns         4707
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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
Sb1 Sb -0.74860(2) -0.175846(19) -1.48769(3) 0.04386(10) Uani 1 1 d . . .
Pd1 Pd -0.661526(16) -0.147909(18) -0.95188(3) 0.02972(8) Uani 1 1 d . . .
P1 P -0.55431(6) -0.21948(6) -0.97359(10) 0.0281(2) Uani 1 1 d . . .
F1 F -0.7305(2) -0.27797(18) -1.4767(3) 0.0617(9) Uani 1 1 d . . .
F2 F -0.8521(2) -0.1943(3) -1.4793(4) 0.0824(12) Uani 1 1 d . . .
F3 F -0.7685(3) -0.0743(2) -1.4983(3) 0.0927(15) Uani 1 1 d . . .
F4 F -0.6463(2) -0.1576(3) -1.4969(4) 0.0968(15) Uani 1 1 d . . .
F5 F -0.7516(3) -0.1835(2) -1.6475(3) 0.0730(11) Uani 1 1 d . . .
F6 F -0.7444(2) -0.1686(2) -1.3281(3) 0.0675(10) Uani 1 1 d . . .
O1 O -0.5300(2) 0.04515(18) -0.9192(3) 0.0405(8) Uani 1 1 d . . .
N1 N -0.6068(2) -0.0513(2) -0.8945(3) 0.0312(8) Uani 1 1 d . . .
C1 C -0.4342(2) -0.1180(2) -0.9827(3) 0.0262(8) Uani 1 1 d . . .
C2 C -0.4644(2) -0.1789(2) -0.9254(3) 0.0278(8) Uani 1 1 d . . .
C3 C -0.4268(2) -0.2096(3) -0.8297(4) 0.0345(9) Uani 1 1 d . . .
H3 H -0.4477 -0.2502 -0.7918 0.041 Uiso 1 1 calc R . .
C4 C -0.3594(3) -0.1799(3) -0.7920(4) 0.0407(11) Uani 1 1 d . . .
H4 H -0.3355 -0.2004 -0.7283 0.049 Uiso 1 1 calc R . .
C5 C -0.2550(3) -0.0895(3) -0.8133(5) 0.0466(12) Uani 1 1 d . . .
H5 H -0.2306 -0.1098 -0.7499 0.056 Uiso 1 1 calc R . .
C6 C -0.2226(3) -0.0324(4) -0.8711(6) 0.0529(15) Uani 1 1 d . . .
H6 H -0.1755 -0.0145 -0.8486 0.064 Uiso 1 1 calc R . .
C7 C -0.2606(3) -0.0001(3) -0.9659(5) 0.0512(13) Uani 1 1 d . . .
H7 H -0.2384 0.0395 -1.0047 0.061 Uiso 1 1 calc R . .
C8 C -0.3291(3) -0.0260(3) -1.0009(4) 0.0398(10) Uani 1 1 d . . .
H8 H -0.3536 -0.0032 -1.0621 0.048 Uiso 1 1 calc R . .
C9 C -0.3635(2) -0.0874(2) -0.9448(4) 0.0305(8) Uani 1 1 d . . .
C10 C -0.3265(2) -0.1191(3) -0.8487(4) 0.0340(9) Uani 1 1 d . . .
C11 C -0.4722(2) -0.0862(2) -1.0860(3) 0.0269(8) Uani 1 1 d . . .
C12 C -0.5358(2) -0.0421(2) -1.0745(4) 0.0290(9) Uani 1 1 d . . .
C13 C -0.5792(3) -0.0190(3) -1.1696(4) 0.0423(12) Uani 1 1 d . . .
H13 H -0.6226 0.0095 -1.1588 0.051 Uiso 1 1 calc R . .
C14 C -0.5570(3) -0.0388(4) -1.2778(5) 0.0492(14) Uani 1 1 d . . .
H14 H -0.5867 -0.0255 -1.3404 0.059 Uiso 1 1 calc R . .
C15 C -0.4634(4) -0.0981(3) -1.4069(4) 0.0499(13) Uani 1 1 d . . .
H15 H -0.4921 -0.0844 -1.4704 0.060 Uiso 1 1 calc R . .
C16 C -0.3975(4) -0.1358(3) -1.4224(4) 0.0544(14) Uani 1 1 d . . .
H16 H -0.3813 -0.1476 -1.4962 0.065 Uiso 1 1 calc R . .
C17 C -0.3542(3) -0.1567(3) -1.3283(5) 0.0493(13) Uani 1 1 d . . .
H17 H -0.3086 -0.1813 -1.3398 0.059 Uiso 1 1 calc R . .
C18 C -0.3774(3) -0.1418(3) -1.2201(4) 0.0394(10) Uani 1 1 d . . .
H18 H -0.3480 -0.1572 -1.1583 0.047 Uiso 1 1 calc R . .
C19 C -0.4462(3) -0.1029(2) -1.1994(4) 0.0313(9) Uani 1 1 d . . .
C20 C -0.4888(3) -0.0796(3) -1.2959(4) 0.0398(11) Uani 1 1 d . . .
C21 C -0.5338(2) -0.2569(2) -1.1150(4) 0.0306(9) Uani 1 1 d . . .
C22 C -0.4660(2) -0.2959(3) -1.1330(5) 0.0417(11) Uani 1 1 d . . .
H22 H -0.4313 -0.3010 -1.0735 0.050 Uiso 1 1 calc R . .
C23 C -0.4508(3) -0.3266(3) -1.2383(5) 0.0544(14) Uani 1 1 d . . .
H23 H -0.4056 -0.3519 -1.2500 0.065 Uiso 1 1 calc R . .
C24 C -0.5021(4) -0.3202(4) -1.3269(6) 0.0620(16) Uani 1 1 d . . .
H24 H -0.4923 -0.3421 -1.3977 0.074 Uiso 1 1 calc R . .
C25 C -0.5678(4) -0.2811(4) -1.3093(5) 0.0620(17) Uani 1 1 d . . .
H25 H -0.6020 -0.2760 -1.3694 0.074 Uiso 1 1 calc R . .
C26 C -0.5843(3) -0.2493(3) -1.2045(5) 0.0461(12) Uani 1 1 d . . .
H26 H -0.6291 -0.2230 -1.1942 0.055 Uiso 1 1 calc R . .
C27 C -0.5724(3) -0.3014(3) -0.8857(4) 0.0349(10) Uani 1 1 d . . .
C28 C -0.5944(3) -0.2921(3) -0.7724(5) 0.0482(13) Uani 1 1 d . . .
H28 H -0.5926 -0.2450 -0.7395 0.058 Uiso 1 1 calc R . .
C29 C -0.6189(3) -0.3516(4) -0.7077(6) 0.0601(16) Uani 1 1 d . . .
H29 H -0.6322 -0.3449 -0.6312 0.072 Uiso 1 1 calc R . .
C30 C -0.6236(3) -0.4222(3) -0.7581(6) 0.0590(17) Uani 1 1 d . . .
H30 H -0.6415 -0.4624 -0.7156 0.071 Uiso 1 1 calc R . .
C31 C -0.6018(3) -0.4323(3) -0.8703(6) 0.0552(15) Uani 1 1 d . . .
H31 H -0.6042 -0.4793 -0.9035 0.066 Uiso 1 1 calc R . .
C32 C -0.5764(3) -0.3722(3) -0.9335(5) 0.0456(12) Uani 1 1 d . . .
H32 H -0.5616 -0.3792 -1.0093 0.055 Uiso 1 1 calc R . .
C33 C -0.5601(2) -0.0181(2) -0.9585(4) 0.0306(8) Uani 1 1 d . . .
C34 C -0.6099(3) -0.0127(3) -0.7825(4) 0.0384(10) Uani 1 1 d . . .
C35 C -0.5707(3) 0.0621(3) -0.8133(5) 0.0409(11) Uani 1 1 d . . .
H35A H -0.6077 0.1011 -0.8254 0.049 Uiso 1 1 calc R . .
H35B H -0.5361 0.0774 -0.7531 0.049 Uiso 1 1 calc R . .
C36 C -0.5611(4) -0.0565(3) -0.6985(5) 0.0622(17) Uani 1 1 d . . .
H36A H -0.5109 -0.0613 -0.7288 0.093 Uiso 1 1 calc R . .
H36B H -0.5826 -0.1051 -0.6873 0.093 Uiso 1 1 calc R . .
H36C H -0.5592 -0.0307 -0.6264 0.093 Uiso 1 1 calc R . .
C37 C -0.6896(4) -0.0031(3) -0.7389(5) 0.0575(15) Uani 1 1 d . . .
H37A H -0.7186 0.0246 -0.7940 0.086 Uiso 1 1 calc R . .
H37B H -0.6887 0.0234 -0.6674 0.086 Uiso 1 1 calc R . .
H37C H -0.7123 -0.0511 -0.7277 0.086 Uiso 1 1 calc R . .
C38 C -0.7809(2) -0.1133(3) -0.9356(5) 0.0497(13) Uani 1 1 d . . .
H38A H -0.8061 -0.1254 -0.8641 0.060 Uiso 1 1 calc R . .
H38B H -0.7939 -0.0646 -0.9655 0.060 Uiso 1 1 calc R . .
C39 C -0.7734(3) -0.1712(4) -1.0159(7) 0.070(2) Uani 1 1 d . . .
H39 H -0.7840 -0.1598 -1.0966 0.084 Uiso 1 1 calc R . .
C40 C -0.7361(3) -0.2355(3) -0.9920(7) 0.0611(17) Uani 1 1 d . . .
H40A H -0.7225 -0.2661 -1.0574 0.073 Uiso 1 1 calc R . .
H40B H -0.7552 -0.2641 -0.9276 0.073 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
Sb1 F4 1.842(4) . ?
Sb1 F2 1.862(4) . ?
Sb1 F3 1.862(4) . ?
Sb1 F6 1.866(3) . ?
Sb1 F1 1.867(3) . ?
Sb1 F5 1.869(3) . ?
Pd1 N1 2.096(4) . ?
Pd1 C40 2.106(5) . ?
Pd1 C39 2.156(6) . ?
Pd1 C38 2.209(4) . ?
Pd1 P1 2.3046(11) . ?
P1 C21 1.817(5) . ?
P1 C27 1.821(5) . ?
P1 C2 1.837(4) . ?
O1 C33 1.336(5) . ?
O1 C35 1.461(6) . ?
N1 C33 1.262(6) . ?
N1 C34 1.479(6) . ?
C1 C2 1.388(6) . ?
C1 C9 1.434(5) . ?
C1 C11 1.493(6) . ?
C2 C3 1.410(6) . ?
C3 C4 1.377(6) . ?
C4 C10 1.404(7) . ?
C5 C6 1.355(8) . ?
C5 C10 1.431(6) . ?
C6 C7 1.418(9) . ?
C7 C8 1.360(7) . ?
C8 C9 1.420(6) . ?
C9 C10 1.417(6) . ?
C11 C12 1.381(6) . ?
C11 C19 1.432(6) . ?
C12 C13 1.411(6) . ?
C12 C33 1.483(6) . ?
C13 C14 1.369(8) . ?
C14 C20 1.427(8) . ?
C15 C16 1.360(8) . ?
C15 C20 1.409(7) . ?
C16 C17 1.389(8) . ?
C17 C18 1.353(7) . ?
C18 C19 1.424(6) . ?
C19 C20 1.416(7) . ?
C21 C26 1.380(6) . ?
C21 C22 1.405(6) . ?
C22 C23 1.371(8) . ?
C23 C24 1.379(8) . ?
C24 C25 1.374(9) . ?
C25 C26 1.379(8) . ?
C27 C28 1.386(8) . ?
C27 C32 1.390(7) . ?
C28 C29 1.377(8) . ?
C29 C30 1.401(10) . ?
C30 C31 1.375(10) . ?
C31 C32 1.383(7) . ?
C34 C37 1.509(8) . ?
C34 C36 1.523(7) . ?
C34 C35 1.553(7) . ?
C38 C39 1.405(9) . ?
C39 C40 1.359(9) . ?

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
F4 Sb1 F2 179.7(2) . . ?
F4 Sb1 F3 90.4(3) . . ?
F2 Sb1 F3 89.5(2) . . ?
F4 Sb1 F6 90.3(2) . . ?
F2 Sb1 F6 90.0(2) . . ?
F3 Sb1 F6 90.35(17) . . ?
F4 Sb1 F1 90.6(2) . . ?
F2 Sb1 F1 89.45(19) . . ?
F3 Sb1 F1 179.0(2) . . ?
F6 Sb1 F1 89.60(16) . . ?
F4 Sb1 F5 89.0(2) . . ?
F2 Sb1 F5 90.6(2) . . ?
F3 Sb1 F5 90.00(17) . . ?
F6 Sb1 F5 179.30(19) . . ?
F1 Sb1 F5 90.06(17) . . ?
N1 Pd1 C40 168.1(2) . . ?
N1 Pd1 C39 134.0(2) . . ?
C40 Pd1 C39 37.2(2) . . ?
N1 Pd1 C38 100.39(18) . . ?
C40 Pd1 C38 68.3(2) . . ?
C39 Pd1 C38 37.5(2) . . ?
N1 Pd1 P1 96.74(10) . . ?
C40 Pd1 P1 94.25(16) . . ?
C39 Pd1 P1 127.5(2) . . ?
C38 Pd1 P1 162.30(16) . . ?
C21 P1 C27 104.3(2) . . ?
C21 P1 C2 104.52(19) . . ?
C27 P1 C2 107.5(2) . . ?
C21 P1 Pd1 118.06(15) . . ?
C27 P1 Pd1 104.13(15) . . ?
C2 P1 Pd1 117.21(14) . . ?
C33 O1 C35 105.7(4) . . ?
C33 N1 C34 108.9(4) . . ?
C33 N1 Pd1 120.3(3) . . ?
C34 N1 Pd1 130.8(3) . . ?
C2 C1 C9 119.3(4) . . ?
C2 C1 C11 121.1(4) . . ?
C9 C1 C11 119.6(4) . . ?
C1 C2 C3 120.4(4) . . ?
C1 C2 P1 119.9(3) . . ?
C3 C2 P1 119.7(3) . . ?
C4 C3 C2 120.6(4) . . ?
C3 C4 C10 120.6(4) . . ?
C6 C5 C10 120.8(5) . . ?
C5 C6 C7 119.8(4) . . ?
C8 C7 C6 121.1(5) . . ?
C7 C8 C9 120.6(5) . . ?
C10 C9 C8 118.5(4) . . ?
C10 C9 C1 119.5(4) . . ?
C8 C9 C1 122.0(4) . . ?
C4 C10 C9 119.5(4) . . ?
C4 C10 C5 121.3(5) . . ?
C9 C10 C5 119.1(5) . . ?
C12 C11 C19 118.1(4) . . ?
C12 C11 C1 120.5(4) . . ?
C19 C11 C1 121.3(4) . . ?
C11 C12 C13 122.3(4) . . ?
C11 C12 C33 119.4(4) . . ?
C13 C12 C33 118.2(4) . . ?
C14 C13 C12 119.5(5) . . ?
C13 C14 C20 120.8(5) . . ?
C16 C15 C20 120.9(5) . . ?
C15 C16 C17 120.1(5) . . ?
C18 C17 C16 121.0(5) . . ?
C17 C18 C19 120.9(5) . . ?
C20 C19 C18 117.7(4) . . ?
C20 C19 C11 120.0(4) . . ?
C18 C19 C11 122.2(4) . . ?
C15 C20 C19 119.3(5) . . ?
C15 C20 C14 121.8(5) . . ?
C19 C20 C14 119.0(4) . . ?
C26 C21 C22 119.3(5) . . ?
C26 C21 P1 121.3(4) . . ?
C22 C21 P1 119.4(4) . . ?
C23 C22 C21 120.1(5) . . ?
C22 C23 C24 120.5(5) . . ?
C25 C24 C23 119.2(6) . . ?
C24 C25 C26 121.5(6) . . ?
C25 C26 C21 119.5(5) . . ?
C28 C27 C32 118.5(5) . . ?
C28 C27 P1 119.2(4) . . ?
C32 C27 P1 121.5(4) . . ?
C29 C28 C27 121.1(6) . . ?
C28 C29 C30 119.5(6) . . ?
C31 C30 C29 120.1(5) . . ?
C30 C31 C32 119.7(6) . . ?
C31 C32 C27 121.2(5) . . ?
N1 C33 O1 117.4(4) . . ?
N1 C33 C12 126.3(4) . . ?
O1 C33 C12 116.3(4) . . ?
N1 C34 C37 112.6(4) . . ?
N1 C34 C36 107.7(4) . . ?
C37 C34 C36 111.8(5) . . ?
N1 C34 C35 100.7(4) . . ?
C37 C34 C35 113.3(4) . . ?
C36 C34 C35 110.1(5) . . ?
O1 C35 C34 103.6(4) . . ?
C39 C38 Pd1 69.2(3) . . ?
C40 C39 C38 122.6(7) . . ?
C40 C39 Pd1 69.4(3) . . ?
C38 C39 Pd1 73.3(3) . . ?
C39 C40 Pd1 73.4(3) . . ?

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
N1 Pd1 P1 C21 -120.75(19) . . . . ?
C40 Pd1 P1 C21 63.9(3) . . . . ?
C39 Pd1 P1 C21 45.7(3) . . . . ?
C38 Pd1 P1 C21 73.8(6) . . . . ?
N1 Pd1 P1 C27 124.24(19) . . . . ?
C40 Pd1 P1 C27 -51.1(3) . . . . ?
C39 Pd1 P1 C27 -69.3(3) . . . . ?
C38 Pd1 P1 C27 -41.2(6) . . . . ?
N1 Pd1 P1 C2 5.66(19) . . . . ?
C40 Pd1 P1 C2 -169.7(3) . . . . ?
C39 Pd1 P1 C2 172.1(3) . . . . ?
C38 Pd1 P1 C2 -159.8(6) . . . . ?
C40 Pd1 N1 C33 -140.7(11) . . . . ?
C39 Pd1 N1 C33 -102.8(5) . . . . ?
C38 Pd1 N1 C33 -122.2(4) . . . . ?
P1 Pd1 N1 C33 62.3(3) . . . . ?
C40 Pd1 N1 C34 42.6(13) . . . . ?
C39 Pd1 N1 C34 80.5(5) . . . . ?
C38 Pd1 N1 C34 61.1(4) . . . . ?
P1 Pd1 N1 C34 -114.5(4) . . . . ?
C9 C1 C2 C3 1.1(6) . . . . ?
C11 C1 C2 C3 178.4(4) . . . . ?
C9 C1 C2 P1 -179.4(3) . . . . ?
C11 C1 C2 P1 -2.1(5) . . . . ?
C21 P1 C2 C1 65.6(4) . . . . ?
C27 P1 C2 C1 176.0(3) . . . . ?
Pd1 P1 C2 C1 -67.2(3) . . . . ?
C21 P1 C2 C3 -114.9(4) . . . . ?
C27 P1 C2 C3 -4.5(4) . . . . ?
Pd1 P1 C2 C3 112.2(3) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
P1 C2 C3 C4 -179.8(4) . . . . ?
C2 C3 C4 C10 -0.6(7) . . . . ?
C10 C5 C6 C7 1.7(8) . . . . ?
C5 C6 C7 C8 -0.7(9) . . . . ?
C6 C7 C8 C9 -1.5(8) . . . . ?
C7 C8 C9 C10 2.7(7) . . . . ?
C7 C8 C9 C1 -177.3(4) . . . . ?
C2 C1 C9 C10 -1.0(6) . . . . ?
C11 C1 C9 C10 -178.3(4) . . . . ?
C2 C1 C9 C8 179.0(4) . . . . ?
C11 C1 C9 C8 1.7(6) . . . . ?
C3 C4 C10 C9 0.7(7) . . . . ?
C3 C4 C10 C5 -177.5(4) . . . . ?
C8 C9 C10 C4 -179.9(4) . . . . ?
C1 C9 C10 C4 0.0(6) . . . . ?
C8 C9 C10 C5 -1.7(6) . . . . ?
C1 C9 C10 C5 178.3(4) . . . . ?
C6 C5 C10 C4 177.7(5) . . . . ?
C6 C5 C10 C9 -0.5(7) . . . . ?
C2 C1 C11 C12 76.6(5) . . . . ?
C9 C1 C11 C12 -106.1(5) . . . . ?
C2 C1 C11 C19 -100.6(5) . . . . ?
C9 C1 C11 C19 76.7(5) . . . . ?
C19 C11 C12 C13 5.9(7) . . . . ?
C1 C11 C12 C13 -171.5(4) . . . . ?
C19 C11 C12 C33 -174.5(4) . . . . ?
C1 C11 C12 C33 8.2(6) . . . . ?
C11 C12 C13 C14 -1.9(8) . . . . ?
C33 C12 C13 C14 178.5(5) . . . . ?
C12 C13 C14 C20 -2.8(9) . . . . ?
C20 C15 C16 C17 0.1(9) . . . . ?
C15 C16 C17 C18 1.7(9) . . . . ?
C16 C17 C18 C19 -1.3(9) . . . . ?
C17 C18 C19 C20 -0.7(8) . . . . ?
C17 C18 C19 C11 -179.9(5) . . . . ?
C12 C11 C19 C20 -5.2(6) . . . . ?
C1 C11 C19 C20 172.1(4) . . . . ?
C12 C11 C19 C18 173.9(4) . . . . ?
C1 C11 C19 C18 -8.8(6) . . . . ?
C16 C15 C20 C19 -2.1(8) . . . . ?
C16 C15 C20 C14 178.7(6) . . . . ?
C18 C19 C20 C15 2.4(7) . . . . ?
C11 C19 C20 C15 -178.4(5) . . . . ?
C18 C19 C20 C14 -178.4(5) . . . . ?
C11 C19 C20 C14 0.8(7) . . . . ?
C13 C14 C20 C15 -177.5(6) . . . . ?
C13 C14 C20 C19 3.3(9) . . . . ?
C27 P1 C21 C26 108.4(4) . . . . ?
C2 P1 C21 C26 -138.8(4) . . . . ?
Pd1 P1 C21 C26 -6.5(5) . . . . ?
C27 P1 C21 C22 -69.9(4) . . . . ?
C2 P1 C21 C22 42.9(4) . . . . ?
Pd1 P1 C21 C22 175.2(3) . . . . ?
C26 C21 C22 C23 -0.5(8) . . . . ?
P1 C21 C22 C23 177.8(4) . . . . ?
C21 C22 C23 C24 -0.7(9) . . . . ?
C22 C23 C24 C25 1.6(11) . . . . ?
C23 C24 C25 C26 -1.2(11) . . . . ?
C24 C25 C26 C21 0.0(11) . . . . ?
C22 C21 C26 C25 0.9(8) . . . . ?
P1 C21 C26 C25 -177.4(5) . . . . ?
C21 P1 C27 C28 -176.4(4) . . . . ?
C2 P1 C27 C28 73.0(4) . . . . ?
Pd1 P1 C27 C28 -52.0(4) . . . . ?
C21 P1 C27 C32 -6.6(5) . . . . ?
C2 P1 C27 C32 -117.2(4) . . . . ?
Pd1 P1 C27 C32 117.8(4) . . . . ?
C32 C27 C28 C29 0.7(8) . . . . ?
P1 C27 C28 C29 170.8(5) . . . . ?
C27 C28 C29 C30 -1.7(9) . . . . ?
C28 C29 C30 C31 1.8(10) . . . . ?
C29 C30 C31 C32 -0.9(9) . . . . ?
C30 C31 C32 C27 -0.1(9) . . . . ?
C28 C27 C32 C31 0.2(8) . . . . ?
P1 C27 C32 C31 -169.6(4) . . . . ?
C34 N1 C33 O1 -5.9(5) . . . . ?
Pd1 N1 C33 O1 176.7(3) . . . . ?
C34 N1 C33 C12 174.9(4) . . . . ?
Pd1 N1 C33 C12 -2.5(6) . . . . ?
C35 O1 C33 N1 -7.5(5) . . . . ?
C35 O1 C33 C12 171.8(4) . . . . ?
C11 C12 C33 N1 -92.3(6) . . . . ?
C13 C12 C33 N1 87.4(6) . . . . ?
C11 C12 C33 O1 88.5(5) . . . . ?
C13 C12 C33 O1 -91.9(5) . . . . ?
C33 N1 C34 C37 136.3(5) . . . . ?
Pd1 N1 C34 C37 -46.6(6) . . . . ?
C33 N1 C34 C36 -99.9(5) . . . . ?
Pd1 N1 C34 C36 77.1(6) . . . . ?
C33 N1 C34 C35 15.4(5) . . . . ?
Pd1 N1 C34 C35 -167.6(3) . . . . ?
C33 O1 C35 C34 16.4(5) . . . . ?
N1 C34 C35 O1 -18.7(5) . . . . ?
C37 C34 C35 O1 -139.2(4) . . . . ?
C36 C34 C35 O1 94.8(5) . . . . ?
N1 Pd1 C38 C39 156.9(4) . . . . ?
C40 Pd1 C38 C39 -27.1(4) . . . . ?
P1 Pd1 C38 C39 -37.8(8) . . . . ?
Pd1 C38 C39 C40 51.2(5) . . . . ?
N1 Pd1 C39 C40 -167.9(4) . . . . ?
C38 Pd1 C39 C40 -135.5(7) . . . . ?
P1 Pd1 C39 C40 31.0(6) . . . . ?
N1 Pd1 C39 C38 -32.4(6) . . . . ?
C40 Pd1 C39 C38 135.5(7) . . . . ?
P1 Pd1 C39 C38 166.4(3) . . . . ?
C38 C39 C40 Pd1 -52.8(6) . . . . ?
N1 Pd1 C40 C39 47.0(14) . . . . ?
C38 Pd1 C40 C39 27.4(5) . . . . ?
P1 Pd1 C40 C39 -155.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.431
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.139


