Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Robin Bruce Bedford'
'Simon J. Coles'
'Michael B. Hursthouse'
'Veronique J. M. Scordia'

_publ_contact_author_name        'Dr Robin Bruce Bedford'
_publ_contact_author_address     
;
Department of Chemistry
University of Exeter
Exeter
EX4 4QD
UNITED KINGDOM
;

_publ_contact_author_email       R.BEDFORD@EX.AC.UK

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Polystyrene-supported Dicyclohexylphenylphosphine
Adducts of Amine- and Phosphite-based Palladacycles in the Suzuki
Coupling of Aryl Chlorides
;

data_04src0222
_database_code_depnum_ccdc_archive 'CCDC 251869'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H39 F3 N O2 P Pd'
_chemical_formula_weight         627.98

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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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                   13.4166(19)
_cell_length_b                   11.8901(6)
_cell_length_c                   18.106(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.377(12)
_cell_angle_gamma                90.00
_cell_volume                     2741.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    26758
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block/prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6726
_exptl_absorpt_correction_T_max  0.7990
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., (2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\F & \w scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_decay_%        negligible
_diffrn_reflns_number            34543
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6280
_reflns_number_gt                5500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_cell_refinement       'DENZO & COLLECT'
_computing_data_reduction        'DENZO & COLLECT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0357P)^2^+4.6990P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6280
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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
C1 C 0.87319(19) 0.5015(2) 0.06658(14) 0.0193(5) Uani 1 1 d . . .
C2 C 0.78619(18) 0.4470(2) 0.01891(14) 0.0194(5) Uani 1 1 d . . .
H2 H 0.7592 0.3839 0.0385 0.023 Uiso 1 1 calc R . .
C3 C 0.7368(2) 0.4817(2) -0.05689(15) 0.0241(5) Uani 1 1 d . . .
H3 H 0.6766 0.4424 -0.0882 0.029 Uiso 1 1 calc R . .
C4 C 0.7739(2) 0.5718(3) -0.08686(15) 0.0293(6) Uani 1 1 d . . .
H4 H 0.7383 0.5976 -0.1381 0.035 Uiso 1 1 calc R . .
C5 C 0.8630(2) 0.6245(3) -0.04221(16) 0.0280(6) Uani 1 1 d . . .
H5 H 0.8908 0.6857 -0.0632 0.034 Uiso 1 1 calc R . .
C6 C 0.9131(2) 0.5894(2) 0.03335(15) 0.0236(5) Uani 1 1 d . . .
C7 C 1.0148(2) 0.6401(2) 0.07946(15) 0.0246(5) Uani 1 1 d . . .
H7A H 1.0732 0.6013 0.0675 0.030 Uiso 1 1 calc R . .
H7B H 1.0163 0.7205 0.0655 0.030 Uiso 1 1 calc R . .
C8 C 1.1373(2) 0.6464(3) 0.20903(17) 0.0306(6) Uani 1 1 d . . .
H8A H 1.1807 0.5890 0.1952 0.046 Uiso 1 1 calc R . .
H8B H 1.1448 0.6404 0.2645 0.046 Uiso 1 1 calc R . .
H8C H 1.1601 0.7212 0.1982 0.046 Uiso 1 1 calc R . .
C9 C 0.9631(2) 0.7159(2) 0.18427(17) 0.0302(6) Uani 1 1 d . . .
H9A H 0.8893 0.7048 0.1534 0.045 Uiso 1 1 calc R . .
H9B H 0.9860 0.7907 0.1736 0.045 Uiso 1 1 calc R . .
H9C H 0.9706 0.7098 0.2397 0.045 Uiso 1 1 calc R . .
C10 C 1.14778(18) 0.4150(2) 0.30682(13) 0.0168(5) Uani 1 1 d . . .
C11 C 1.20120(19) 0.3973(2) 0.39426(14) 0.0214(5) Uani 1 1 d . . .
C12 C 0.72586(17) 0.32598(19) 0.15839(12) 0.0134(4) Uani 1 1 d . . .
C13 C 0.67352(18) 0.4279(2) 0.14999(13) 0.0173(5) Uani 1 1 d . . .
H13 H 0.7125 0.4958 0.1625 0.021 Uiso 1 1 calc R . .
C14 C 0.56545(19) 0.4316(2) 0.12370(14) 0.0207(5) Uani 1 1 d . . .
H14 H 0.5302 0.5020 0.1180 0.025 Uiso 1 1 calc R . .
C15 C 0.50859(19) 0.3339(2) 0.10578(14) 0.0204(5) Uani 1 1 d . . .
H15 H 0.4340 0.3365 0.0886 0.025 Uiso 1 1 calc R . .
C16 C 0.55944(19) 0.2323(2) 0.11267(14) 0.0205(5) Uani 1 1 d . . .
H16 H 0.5201 0.1648 0.0989 0.025 Uiso 1 1 calc R . .
C17 C 0.66774(18) 0.2283(2) 0.13955(13) 0.0170(5) Uani 1 1 d . . .
H17 H 0.7026 0.1578 0.1451 0.020 Uiso 1 1 calc R . .
C18 C 0.91215(17) 0.18930(19) 0.18198(12) 0.0134(4) Uani 1 1 d . . .
H18 H 0.8664 0.1316 0.1953 0.016 Uiso 1 1 calc R . .
C19 C 0.9020(2) 0.1752(2) 0.09633(14) 0.0213(5) Uani 1 1 d . . .
H19A H 0.8277 0.1855 0.0643 0.026 Uiso 1 1 calc R . .
H19B H 0.9443 0.2335 0.0810 0.026 Uiso 1 1 calc R . .
C20 C 0.9391(2) 0.0595(2) 0.08114(15) 0.0256(6) Uani 1 1 d . . .
H20A H 0.8916 0.0018 0.0908 0.031 Uiso 1 1 calc R . .
H20B H 0.9360 0.0541 0.0259 0.031 Uiso 1 1 calc R . .
C21 C 1.0502(2) 0.0365(2) 0.13255(15) 0.0241(5) Uani 1 1 d . . .
H21A H 1.0700 -0.0414 0.1236 0.029 Uiso 1 1 calc R . .
H21B H 1.0990 0.0885 0.1187 0.029 Uiso 1 1 calc R . .
C22 C 1.0600(2) 0.0512(2) 0.21726(14) 0.0215(5) Uani 1 1 d . . .
H22A H 1.1340 0.0396 0.2495 0.026 Uiso 1 1 calc R . .
H22B H 1.0166 -0.0061 0.2325 0.026 Uiso 1 1 calc R . .
C23 C 1.02476(18) 0.1675(2) 0.23261(14) 0.0188(5) Uani 1 1 d . . .
H23A H 1.0717 0.2246 0.2214 0.023 Uiso 1 1 calc R . .
H23B H 1.0297 0.1741 0.2882 0.023 Uiso 1 1 calc R . .
C24 C 0.88111(17) 0.32432(19) 0.30526(12) 0.0132(4) Uani 1 1 d . . .
H24 H 0.9579 0.3168 0.3335 0.016 Uiso 1 1 calc R . .
C25 C 0.82833(19) 0.2244(2) 0.32907(13) 0.0166(5) Uani 1 1 d . . .
H25A H 0.8546 0.1541 0.3124 0.020 Uiso 1 1 calc R . .
H25B H 0.7516 0.2284 0.3027 0.020 Uiso 1 1 calc R . .
C26 C 0.8501(2) 0.2222(2) 0.41636(13) 0.0196(5) Uani 1 1 d . . .
H26A H 0.8107 0.1593 0.4300 0.024 Uiso 1 1 calc R . .
H26B H 0.9259 0.2088 0.4424 0.024 Uiso 1 1 calc R . .
C27 C 0.8186(2) 0.3310(2) 0.44558(14) 0.0199(5) Uani 1 1 d . . .
H27A H 0.8392 0.3289 0.5031 0.024 Uiso 1 1 calc R . .
H27B H 0.7413 0.3394 0.4251 0.024 Uiso 1 1 calc R . .
C28 C 0.8700(2) 0.4309(2) 0.42054(14) 0.0197(5) Uani 1 1 d . . .
H28A H 0.9469 0.4270 0.4459 0.024 Uiso 1 1 calc R . .
H28B H 0.8443 0.5011 0.4376 0.024 Uiso 1 1 calc R . .
C29 C 0.84609(19) 0.4332(2) 0.33302(13) 0.0165(5) Uani 1 1 d . . .
H29A H 0.8830 0.4974 0.3184 0.020 Uiso 1 1 calc R . .
H29B H 0.7697 0.4436 0.3076 0.020 Uiso 1 1 calc R . .
N1 N 1.02813(16) 0.62971(17) 0.16336(12) 0.0174(4) Uani 1 1 d . . .
O1 O 1.05882(13) 0.45945(14) 0.29345(9) 0.0176(3) Uani 1 1 d . . .
O2 O 1.19491(14) 0.38634(16) 0.26335(10) 0.0235(4) Uani 1 1 d . . .
F1 F 1.13926(13) 0.3452(2) 0.42776(10) 0.0483(6) Uani 1 1 d . . .
F2 F 1.22799(15) 0.49428(17) 0.43063(10) 0.0417(5) Uani 1 1 d . . .
F3 F 1.28776(12) 0.33674(14) 0.40987(9) 0.0281(3) Uani 1 1 d . . .
Pd1 Pd 0.957235(13) 0.474948(15) 0.177496(10) 0.01337(7) Uani 1 1 d . . .
P1 P 0.86700(4) 0.32737(5) 0.20130(3) 0.01157(12) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0169(11) 0.0239(13) 0.0175(11) 0.0066(9) 0.0061(9) 0.0029(9)
C2 0.0162(11) 0.0260(13) 0.0166(11) 0.0041(10) 0.0059(9) 0.0031(9)
C3 0.0182(12) 0.0377(16) 0.0161(12) 0.0026(10) 0.0053(10) 0.0040(10)
C4 0.0245(13) 0.0430(17) 0.0188(12) 0.0113(12) 0.0046(10) 0.0064(12)
C5 0.0285(14) 0.0314(15) 0.0241(13) 0.0079(11) 0.0084(11) 0.0019(11)
C6 0.0218(12) 0.0260(14) 0.0241(13) 0.0032(10) 0.0089(10) 0.0004(10)
C7 0.0264(13) 0.0249(14) 0.0245(13) 0.0040(10) 0.0108(11) -0.0014(10)
C8 0.0254(14) 0.0324(16) 0.0302(14) 0.0043(12) 0.0033(11) -0.0083(11)
C9 0.0372(16) 0.0206(14) 0.0376(16) -0.0042(11) 0.0185(13) -0.0017(11)
C10 0.0167(11) 0.0172(12) 0.0147(11) -0.0002(9) 0.0026(9) -0.0059(9)
C11 0.0158(11) 0.0321(14) 0.0167(11) 0.0002(10) 0.0056(9) -0.0001(10)
C12 0.0141(10) 0.0159(11) 0.0103(10) 0.0004(8) 0.0040(8) 0.0010(8)
C13 0.0167(11) 0.0156(11) 0.0184(11) -0.0018(9) 0.0039(9) -0.0011(9)
C14 0.0175(11) 0.0208(12) 0.0228(12) -0.0017(10) 0.0048(9) 0.0055(9)
C15 0.0143(11) 0.0267(13) 0.0184(12) -0.0012(10) 0.0025(9) 0.0013(9)
C16 0.0177(11) 0.0211(13) 0.0203(12) -0.0032(9) 0.0024(9) -0.0044(9)
C17 0.0156(11) 0.0155(12) 0.0177(11) -0.0005(9) 0.0022(9) 0.0002(9)
C18 0.0135(10) 0.0156(11) 0.0111(10) 0.0001(8) 0.0038(8) 0.0007(8)
C19 0.0235(12) 0.0268(13) 0.0137(11) -0.0002(9) 0.0059(9) 0.0093(10)
C20 0.0268(13) 0.0299(14) 0.0195(12) -0.0060(11) 0.0062(10) 0.0090(11)
C21 0.0239(13) 0.0246(14) 0.0255(13) -0.0019(10) 0.0100(11) 0.0079(10)
C22 0.0194(12) 0.0227(13) 0.0200(12) 0.0010(10) 0.0030(9) 0.0083(9)
C23 0.0167(11) 0.0194(12) 0.0169(11) -0.0015(9) 0.0006(9) 0.0040(9)
C24 0.0151(10) 0.0128(11) 0.0112(10) 0.0001(8) 0.0034(8) -0.0010(8)
C25 0.0224(12) 0.0145(11) 0.0140(11) -0.0012(8) 0.0071(9) -0.0036(9)
C26 0.0297(13) 0.0162(12) 0.0147(11) 0.0010(9) 0.0094(10) -0.0003(10)
C27 0.0257(12) 0.0202(12) 0.0145(11) -0.0009(9) 0.0077(9) 0.0011(10)
C28 0.0272(13) 0.0159(12) 0.0167(11) -0.0041(9) 0.0078(10) -0.0002(10)
C29 0.0222(12) 0.0129(11) 0.0149(11) 0.0000(9) 0.0064(9) 0.0005(9)
N1 0.0204(10) 0.0132(10) 0.0212(10) 0.0008(8) 0.0101(8) -0.0027(8)
O1 0.0126(8) 0.0227(9) 0.0159(8) 0.0004(6) 0.0023(6) -0.0023(6)
O2 0.0239(9) 0.0306(10) 0.0180(9) 0.0019(7) 0.0095(7) 0.0022(8)
F1 0.0222(8) 0.0984(17) 0.0232(9) 0.0259(10) 0.0056(7) -0.0058(9)
F2 0.0398(10) 0.0493(11) 0.0261(9) -0.0201(8) -0.0036(8) 0.0092(8)
F3 0.0221(8) 0.0393(9) 0.0196(7) 0.0038(6) 0.0021(6) 0.0096(7)
Pd1 0.01142(10) 0.01379(11) 0.01407(10) 0.00311(6) 0.00283(7) -0.00113(6)
P1 0.0115(3) 0.0117(3) 0.0112(3) 0.0004(2) 0.0031(2) -0.0006(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.375(4) . ?
C1 C6 1.395(4) . ?
C1 Pd1 1.994(2) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.484(4) . ?
C7 N1 1.478(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.451(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.471(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 O2 1.204(3) . ?
C10 O1 1.257(3) . ?
C10 C11 1.533(3) . ?
C11 F3 1.319(3) . ?
C11 F2 1.320(3) . ?
C11 F1 1.327(3) . ?
C12 C17 1.380(3) . ?
C12 C13 1.384(3) . ?
C12 P1 1.806(2) . ?
C13 C14 1.377(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.522(3) . ?
C18 C23 1.522(3) . ?
C18 P1 1.821(2) . ?
C18 H18 1.0000 . ?
C19 C20 1.517(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.512(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.508(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.515(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.514(3) . ?
C24 C29 1.516(3) . ?
C24 P1 1.832(2) . ?
C24 H24 1.0000 . ?
C25 C26 1.514(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.507(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.513(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.515(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
N1 Pd1 2.124(2) . ?
O1 Pd1 2.1202(16) . ?
Pd1 P1 2.2494(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 116.6(2) . . ?
C2 C1 Pd1 131.01(19) . . ?
C6 C1 Pd1 112.38(19) . . ?
C1 C2 C3 121.9(2) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 121.2(2) . . ?
C5 C6 C7 120.5(2) . . ?
C1 C6 C7 118.2(2) . . ?
N1 C7 C6 109.6(2) . . ?
N1 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 O1 131.0(2) . . ?
O2 C10 C11 117.7(2) . . ?
O1 C10 C11 111.3(2) . . ?
F3 C11 F2 106.7(2) . . ?
F3 C11 F1 106.4(2) . . ?
F2 C11 F1 106.9(2) . . ?
F3 C11 C10 112.9(2) . . ?
F2 C11 C10 111.1(2) . . ?
F1 C11 C10 112.3(2) . . ?
C17 C12 C13 118.8(2) . . ?
C17 C12 P1 123.24(18) . . ?
C13 C12 P1 117.78(17) . . ?
C14 C13 C12 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 120.5(2) . . ?
C12 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C23 110.35(19) . . ?
C19 C18 P1 111.49(16) . . ?
C23 C18 P1 111.42(16) . . ?
C19 C18 H18 107.8 . . ?
C23 C18 H18 107.8 . . ?
P1 C18 H18 107.8 . . ?
C20 C19 C18 110.8(2) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C19 111.7(2) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C20 111.0(2) . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 111.1(2) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C18 110.7(2) . . ?
C22 C23 H23A 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C29 110.75(18) . . ?
C25 C24 P1 113.71(15) . . ?
C29 C24 P1 112.42(15) . . ?
C25 C24 H24 106.5 . . ?
C29 C24 H24 106.5 . . ?
P1 C24 H24 106.5 . . ?
C24 C25 C26 110.93(19) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 111.6(2) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 111.3(2) . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C29 111.2(2) . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C24 110.22(19) . . ?
C28 C29 H29A 109.6 . . ?
C24 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C24 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C8 N1 C9 109.4(2) . . ?
C8 N1 C7 110.4(2) . . ?
C9 N1 C7 108.5(2) . . ?
C8 N1 Pd1 117.40(16) . . ?
C9 N1 Pd1 104.38(15) . . ?
C7 N1 Pd1 106.43(15) . . ?
C10 O1 Pd1 120.14(15) . . ?
C1 Pd1 O1 173.67(8) . . ?
C1 Pd1 N1 82.77(9) . . ?
O1 Pd1 N1 91.27(7) . . ?
C1 Pd1 P1 98.56(8) . . ?
O1 Pd1 P1 87.66(5) . . ?
N1 Pd1 P1 170.98(6) . . ?
C12 P1 C18 106.03(10) . . ?
C12 P1 C24 101.33(10) . . ?
C18 P1 C24 104.28(10) . . ?
C12 P1 Pd1 118.64(8) . . ?
C18 P1 Pd1 115.76(8) . . ?
C24 P1 Pd1 108.96(7) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.940
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.089