Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Carmen Claver'
_publ_contact_author_address     
;
Departament de Quimica Fisica e Inorganica
Universitat Rovira i Virgili
Campus Sescelades, C/ Marceli Domin
Tarragona
43007
SPAIN
;

_publ_contact_author_email       CARMEN.CLAVER@URV.CAT

_publ_section_title              
;
New alkyl derivates phosphine sulphonate (P-O)
ligands. Catalytic activity in Pd-catalysed Suzuki-Miyaura reaction in
water
;
loop_
_publ_author_name
'Carmen Claver'
'C. Bianchini'
'Sergio Castillon'
'Eduardo Garcia Suarez'
'Werner Oberhauser'
;
A.Ruiz
;

data_edu001_0m
_database_code_depnum_ccdc_archive 'CCDC 640968'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C25 H33 O6 P Pd S'

_chemical_formula_weight         598.94

loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source

C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   9.4428(3)

_cell_length_b                   14.8530(5)

_cell_length_c                   17.7593(6)

_cell_angle_alpha                90.00

_cell_angle_beta                 100.5950(10)

_cell_angle_gamma                90.00

_cell_volume                     2448.35(14)

_cell_formula_units_Z            4

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9633

_cell_measurement_theta_min      2.74

_cell_measurement_theta_max      39.53

_exptl_crystal_description       Block

_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.20

_exptl_crystal_size_mid          0.10

_exptl_crystal_size_min          0.10

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.625

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1232

_exptl_absorpt_coefficient_mu    0.948

_exptl_absorpt_correction_type   empirical

_exptl_absorpt_correction_T_min  0.795788

_exptl_absorpt_correction_T_max  1.000000

_exptl_absorpt_process_details   
;
SADABS Version 2.1 2003 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
;
It should be noted that the esd's of the cell dimensions are probably too low;
they should be multiplied by a factor of 2 to 10
;

_diffrn_ambient_temperature      100(2)

_diffrn_measurement_specimen_support 
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           90
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41153

_diffrn_reflns_av_R_equivalents  0.0190

_diffrn_reflns_av_sigmaI/netI    0.0172

_diffrn_reflns_limit_h_min       -13

_diffrn_reflns_limit_h_max       15

_diffrn_reflns_limit_k_min       -22

_diffrn_reflns_limit_k_max       23

_diffrn_reflns_limit_l_min       -28

_diffrn_reflns_limit_l_max       28

_diffrn_reflns_theta_min         2.67

_diffrn_reflns_theta_max         35.00

_reflns_number_total             10750

_reflns_number_gt                9935

_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker-Nonius Apex v1.0-22 2002'
_computing_cell_refinement       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_reduction        'SAINT+ Version 7.06A Bruker-Nonius, 2004'
_computing_structure_solution    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_molecular_graphics    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_publication_material  'Shelxtl Version 6.12 (Sheldrick, 2001)'

_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^)+(0.0670P)^2^+5.6570P] 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    noref

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         10750

_refine_ls_number_parameters     310

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0494

_refine_ls_R_factor_gt           0.0436

_refine_ls_wR_factor_ref         0.1363

_refine_ls_wR_factor_gt          0.1199

_refine_ls_goodness_of_fit_ref   1.154

_refine_ls_restrained_S_all      1.154

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0.000

loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group

Pd1 Pd -0.026924(17) 0.326261(11) 0.220666(8) 0.01422(5) Uani 1 1 d . . .
S1 S -0.11344(6) 0.19607(4) 0.35763(3) 0.01495(9) Uani 1 1 d . . .
P1 P 0.12460(6) 0.37660(4) 0.32771(3) 0.01222(9) Uani 1 1 d . . .
C1 C 0.3062(2) 0.39866(15) 0.31204(12) 0.0153(3) Uani 1 1 d . . .
O1 O 0.3445(2) 0.24372(13) 0.32157(14) 0.0268(4) Uani 1 1 d . . .
C2 C 0.3981(3) 0.32568(16) 0.30689(14) 0.0190(4) Uani 1 1 d . . .
O2 O 0.25853(19) 0.47524(12) 0.46816(10) 0.0200(3) Uani 1 1 d . . .
C3 C 0.5325(3) 0.3391(2) 0.28681(16) 0.0249(5) Uani 1 1 d . . .
H3A H 0.5957 0.2897 0.2848 0.030 Uiso 1 1 calc R . .
O3 O 0.2378(2) 0.45566(13) 0.08931(11) 0.0231(3) Uani 1 1 d . . .
C4 C 0.5729(3) 0.4259(2) 0.26971(16) 0.0268(5) Uani 1 1 d . . .
H4A H 0.6633 0.4353 0.2548 0.032 Uiso 1 1 calc R . .
O4 O -0.1386(2) 0.22731(15) 0.27710(11) 0.0253(4) Uani 1 1 d . . .
C5 C 0.4834(3) 0.49849(19) 0.27416(14) 0.0233(4) Uani 1 1 d . . .
H5A H 0.5125 0.5573 0.2626 0.028 Uiso 1 1 calc R . .
O5 O -0.1810(2) 0.25254(16) 0.40676(13) 0.0297(4) Uani 1 1 d . . .
C6 C 0.3501(2) 0.48518(16) 0.29575(13) 0.0182(4) Uani 1 1 d . . .
H6A H 0.2890 0.5352 0.2994 0.022 Uiso 1 1 calc R . .
O6 O -0.1490(2) 0.10135(14) 0.35965(14) 0.0283(4) Uani 1 1 d . . .
C7 C 0.4404(4) 0.16895(19) 0.3323(2) 0.0316(6) Uani 1 1 d . . .
H7A H 0.3932 0.1177 0.3522 0.047 Uiso 1 1 calc R . .
H7B H 0.5275 0.1851 0.3689 0.047 Uiso 1 1 calc R . .
H7C H 0.4665 0.1525 0.2832 0.047 Uiso 1 1 calc R . .
C8 C 0.0699(2) 0.48373(14) 0.36162(11) 0.0142(3) Uani 1 1 d . . .
C9 C 0.1458(2) 0.52326(15) 0.42931(12) 0.0161(3) Uani 1 1 d . . .
C10 C 0.1060(3) 0.60775(17) 0.45245(14) 0.0217(4) Uani 1 1 d . . .
H10A H 0.1575 0.6346 0.4979 0.026 Uiso 1 1 calc R . .
C11 C -0.0097(3) 0.65240(19) 0.40840(15) 0.0257(5) Uani 1 1 d . . .
H11A H -0.0359 0.7103 0.4239 0.031 Uiso 1 1 calc R . .
C12 C -0.0878(3) 0.61430(18) 0.34225(14) 0.0229(4) Uani 1 1 d . . .
H12A H -0.1675 0.6452 0.3131 0.028 Uiso 1 1 calc R . .
C13 C -0.0472(2) 0.52979(16) 0.31936(12) 0.0170(3) Uani 1 1 d . . .
H13A H -0.1002 0.5031 0.2742 0.020 Uiso 1 1 calc R . .
C14 C 0.3291(3) 0.50951(19) 0.54047(14) 0.0236(4) Uani 1 1 d . . .
H14A H 0.4071 0.4686 0.5627 0.035 Uiso 1 1 calc R . .
H14B H 0.2595 0.5143 0.5750 0.035 Uiso 1 1 calc R . .
H14C H 0.3691 0.5691 0.5334 0.035 Uiso 1 1 calc R . .
C15 C 0.1633(3) 0.37995(16) 0.11522(13) 0.0183(4) Uani 1 1 d . . .
H15A H 0.2334 0.3442 0.1527 0.022 Uiso 1 1 calc R . .
C16 C 0.1015(3) 0.31959(17) 0.04724(15) 0.0224(4) Uani 1 1 d . . .
H16A H 0.1807 0.3016 0.0208 0.027 Uiso 1 1 calc R . .
H16B H 0.0314 0.3549 0.0105 0.027 Uiso 1 1 calc R . .
C17 C 0.0265(3) 0.23426(16) 0.06929(15) 0.0226(4) Uani 1 1 d . . .
H17A H -0.0095 0.2005 0.0216 0.027 Uiso 1 1 calc R . .
H17B H 0.1009 0.1963 0.1009 0.027 Uiso 1 1 calc R . .
C18 C -0.0968(3) 0.24368(16) 0.11191(13) 0.0193(4) Uani 1 1 d . . .
H18A H -0.1394 0.1843 0.1222 0.023 Uiso 1 1 calc R . .
C19 C -0.1927(3) 0.31376(16) 0.11088(14) 0.0194(4) Uani 1 1 d . . .
H19A H -0.2901 0.2946 0.1192 0.023 Uiso 1 1 calc R . .
C20 C -0.1935(3) 0.40107(17) 0.06683(14) 0.0226(4) Uani 1 1 d . . .
H20A H -0.2892 0.4299 0.0624 0.027 Uiso 1 1 calc R . .
H20B H -0.1772 0.3879 0.0144 0.027 Uiso 1 1 calc R . .
C21 C -0.0770(3) 0.46670(16) 0.10606(13) 0.0196(4) Uani 1 1 d . . .
H21A H -0.0418 0.5022 0.0660 0.024 Uiso 1 1 calc R . .
H21B H -0.1216 0.5093 0.1377 0.024 Uiso 1 1 calc R . .
C22 C 0.0522(2) 0.42184(15) 0.15697(12) 0.0162(3) Uani 1 1 d . . .
H22A H 0.1023 0.4685 0.1929 0.019 Uiso 1 1 calc R . .
C23 C 0.3718(3) 0.4325(2) 0.06875(16) 0.0266(5) Uani 1 1 d . . .
H23A H 0.4299 0.4870 0.0676 0.040 Uiso 1 1 calc R . .
H23B H 0.3545 0.4042 0.0180 0.040 Uiso 1 1 calc R . .
H23C H 0.4234 0.3902 0.1065 0.040 Uiso 1 1 calc R . .
C24 C 0.1317(2) 0.29962(15) 0.41003(12) 0.0167(3) Uani 1 1 d . . .
H24A H 0.2330 0.2958 0.4372 0.020 Uiso 1 1 calc R . .
H24B H 0.0749 0.3266 0.4459 0.020 Uiso 1 1 calc R . .
C25 C 0.0765(2) 0.20400(15) 0.39112(14) 0.0182(4) Uani 1 1 d . . .
H25A H 0.1024 0.1664 0.4376 0.022 Uiso 1 1 calc R . .
H25B H 0.1265 0.1788 0.3515 0.022 Uiso 1 1 calc R . .

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

Pd1 0.01628(8) 0.01511(8) 0.01122(7) -0.00054(4) 0.00238(5) -0.00457(4)
S1 0.0155(2) 0.0152(2) 0.0147(2) 0.00063(16) 0.00455(15) -0.00153(16)
P1 0.0130(2) 0.0125(2) 0.01106(19) -0.00048(15) 0.00213(15) -0.00084(15)
C1 0.0145(7) 0.0164(8) 0.0155(8) -0.0004(6) 0.0036(6) -0.0008(6)
O1 0.0229(8) 0.0158(7) 0.0441(11) 0.0028(7) 0.0126(8) 0.0060(6)
C2 0.0155(8) 0.0203(9) 0.0217(9) -0.0010(7) 0.0049(7) 0.0016(7)
O2 0.0219(7) 0.0201(7) 0.0155(7) -0.0039(5) -0.0035(5) 0.0036(6)
C3 0.0159(9) 0.0347(13) 0.0250(11) -0.0020(9) 0.0057(8) 0.0027(8)
O3 0.0237(8) 0.0212(8) 0.0268(8) 0.0028(6) 0.0108(7) -0.0034(6)
C4 0.0168(9) 0.0399(14) 0.0245(11) -0.0021(10) 0.0058(8) -0.0075(9)
O4 0.0227(8) 0.0337(10) 0.0181(7) 0.0065(7) 0.0001(6) -0.0118(7)
C5 0.0226(10) 0.0278(11) 0.0196(9) 0.0000(8) 0.0045(7) -0.0093(8)
O5 0.0212(8) 0.0380(11) 0.0308(10) -0.0155(8) 0.0073(7) 0.0014(7)
C6 0.0192(9) 0.0183(9) 0.0169(8) -0.0002(7) 0.0027(7) -0.0047(7)
O6 0.0257(9) 0.0190(8) 0.0410(11) 0.0027(7) 0.0079(8) -0.0069(7)
C7 0.0351(14) 0.0230(12) 0.0379(15) 0.0011(10) 0.0099(12) 0.0128(10)
C8 0.0155(7) 0.0146(8) 0.0128(7) -0.0002(6) 0.0029(6) 0.0013(6)
C9 0.0188(8) 0.0161(8) 0.0134(7) -0.0016(6) 0.0028(6) 0.0024(6)
C10 0.0295(11) 0.0183(9) 0.0180(9) -0.0039(7) 0.0061(8) 0.0043(8)
C11 0.0343(13) 0.0216(10) 0.0231(10) -0.0003(8) 0.0099(9) 0.0112(9)
C12 0.0242(10) 0.0253(11) 0.0206(9) 0.0037(8) 0.0075(8) 0.0118(8)
C13 0.0151(8) 0.0215(9) 0.0148(8) 0.0026(7) 0.0038(6) 0.0041(7)
C14 0.0276(11) 0.0256(11) 0.0153(9) -0.0026(8) -0.0024(8) -0.0032(9)
C15 0.0207(9) 0.0181(9) 0.0170(8) 0.0011(7) 0.0057(7) -0.0018(7)
C16 0.0276(11) 0.0227(10) 0.0187(9) -0.0025(7) 0.0086(8) -0.0024(8)
C17 0.0295(11) 0.0175(9) 0.0226(10) -0.0045(8) 0.0098(8) -0.0021(8)
C18 0.0243(10) 0.0177(9) 0.0159(8) -0.0037(7) 0.0036(7) -0.0055(7)
C19 0.0191(9) 0.0207(9) 0.0174(9) -0.0013(7) 0.0002(7) -0.0056(7)
C20 0.0226(10) 0.0217(10) 0.0211(10) 0.0022(8) -0.0025(8) -0.0014(8)
C21 0.0235(9) 0.0157(8) 0.0181(9) 0.0017(7) -0.0005(7) -0.0002(7)
C22 0.0181(8) 0.0147(8) 0.0157(8) 0.0004(6) 0.0027(6) -0.0019(6)
C23 0.0246(11) 0.0310(12) 0.0266(11) -0.0005(9) 0.0108(9) -0.0038(9)
C24 0.0188(8) 0.0161(8) 0.0143(8) 0.0021(6) 0.0012(6) -0.0022(7)
C25 0.0168(8) 0.0154(8) 0.0219(9) 0.0039(7) 0.0022(7) -0.0005(6)

_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 C22 2.041(2) . ?
Pd1 O4 2.1597(18) . ?
Pd1 C19 2.272(2) . ?
Pd1 C18 2.281(2) . ?
Pd1 P1 2.2847(5) . ?
S1 O5 1.441(2) . ?
S1 O6 1.448(2) . ?
S1 O4 1.4806(19) . ?
S1 C25 1.787(2) . ?
P1 C8 1.810(2) . ?
P1 C1 1.817(2) . ?
P1 C24 1.847(2) . ?
C1 C6 1.397(3) . ?
C1 C2 1.402(3) . ?
O1 C2 1.362(3) . ?
O1 C7 1.424(3) . ?
C2 C3 1.394(3) . ?
O2 C9 1.360(3) . ?
O2 C14 1.427(3) . ?
C3 C4 1.394(4) . ?
O3 C23 1.423(3) . ?
O3 C15 1.446(3) . ?
C4 C5 1.381(4) . ?
C5 C6 1.395(3) . ?
C8 C13 1.396(3) . ?
C8 C9 1.409(3) . ?
C9 C10 1.393(3) . ?
C10 C11 1.390(4) . ?
C11 C12 1.388(4) . ?
C12 C13 1.395(3) . ?
C15 C22 1.524(3) . ?
C15 C16 1.531(3) . ?
C16 C17 1.537(4) . ?
C17 C18 1.508(3) . ?
C18 C19 1.377(4) . ?
C19 C20 1.514(4) . ?
C20 C21 1.537(3) . ?
C21 C22 1.531(3) . ?
C24 C25 1.529(3) . ?

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

C22 Pd1 O4 172.06(8) . . ?
C22 Pd1 C19 81.14(9) . . ?
O4 Pd1 C19 91.41(8) . . ?
C22 Pd1 C18 89.03(8) . . ?
O4 Pd1 C18 86.39(8) . . ?
C19 Pd1 C18 35.22(9) . . ?
C22 Pd1 P1 89.79(6) . . ?
O4 Pd1 P1 96.95(5) . . ?
C19 Pd1 P1 165.43(6) . . ?
C18 Pd1 P1 156.94(7) . . ?
O5 S1 O6 114.83(14) . . ?
O5 S1 O4 113.10(14) . . ?
O6 S1 O4 109.37(13) . . ?
O5 S1 C25 106.80(12) . . ?
O6 S1 C25 106.20(12) . . ?
O4 S1 C25 105.89(11) . . ?
C8 P1 C1 103.15(10) . . ?
C8 P1 C24 104.60(10) . . ?
C1 P1 C24 109.55(10) . . ?
C8 P1 Pd1 113.03(7) . . ?
C1 P1 Pd1 113.32(7) . . ?
C24 P1 Pd1 112.46(7) . . ?
C6 C1 C2 119.1(2) . . ?
C6 C1 P1 121.49(17) . . ?
C2 C1 P1 118.90(17) . . ?
C2 O1 C7 118.3(2) . . ?
O1 C2 C3 124.3(2) . . ?
O1 C2 C1 115.0(2) . . ?
C3 C2 C1 120.6(2) . . ?
C9 O2 C14 117.51(19) . . ?
C4 C3 C2 119.1(2) . . ?
C23 O3 C15 113.6(2) . . ?
C5 C4 C3 121.0(2) . . ?
S1 O4 Pd1 131.02(11) . . ?
C4 C5 C6 119.8(2) . . ?
C5 C6 C1 120.3(2) . . ?
C13 C8 C9 118.84(19) . . ?
C13 C8 P1 119.89(16) . . ?
C9 C8 P1 121.25(16) . . ?
O2 C9 C10 123.4(2) . . ?
O2 C9 C8 116.24(18) . . ?
C10 C9 C8 120.3(2) . . ?
C11 C10 C9 119.4(2) . . ?
C12 C11 C10 121.5(2) . . ?
C11 C12 C13 118.8(2) . . ?
C12 C13 C8 121.2(2) . . ?
O3 C15 C22 104.82(18) . . ?
O3 C15 C16 109.99(19) . . ?
C22 C15 C16 115.2(2) . . ?
C15 C16 C17 114.1(2) . . ?
C18 C17 C16 119.1(2) . . ?
C19 C18 C17 129.0(2) . . ?
C19 C18 Pd1 72.06(13) . . ?
C17 C18 Pd1 110.19(16) . . ?
C18 C19 C20 126.5(2) . . ?
C18 C19 Pd1 72.72(14) . . ?
C20 C19 Pd1 108.10(15) . . ?
C19 C20 C21 111.95(19) . . ?
C22 C21 C20 114.70(19) . . ?
C15 C22 C21 115.81(19) . . ?
C15 C22 Pd1 109.92(15) . . ?
C21 C22 Pd1 107.26(14) . . ?
C25 C24 P1 116.09(15) . . ?
C24 C25 S1 114.55(16) . . ?

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

C22 Pd1 P1 C8 72.95(10) . . . . ?
O4 Pd1 P1 C8 -102.84(10) . . . . ?
C19 Pd1 P1 C8 21.7(3) . . . . ?
C18 Pd1 P1 C8 160.00(17) . . . . ?
C22 Pd1 P1 C1 -43.94(10) . . . . ?
O4 Pd1 P1 C1 140.26(10) . . . . ?
C19 Pd1 P1 C1 -95.2(3) . . . . ?
C18 Pd1 P1 C1 43.11(18) . . . . ?
C22 Pd1 P1 C24 -168.88(10) . . . . ?
O4 Pd1 P1 C24 15.33(10) . . . . ?
C19 Pd1 P1 C24 139.9(3) . . . . ?
C18 Pd1 P1 C24 -81.83(17) . . . . ?
C8 P1 C1 C6 -26.2(2) . . . . ?
C24 P1 C1 C6 -137.18(18) . . . . ?
Pd1 P1 C1 C6 96.34(18) . . . . ?
C8 P1 C1 C2 161.72(18) . . . . ?
C24 P1 C1 C2 50.8(2) . . . . ?
Pd1 P1 C1 C2 -75.72(19) . . . . ?
C7 O1 C2 C3 13.1(4) . . . . ?
C7 O1 C2 C1 -167.9(2) . . . . ?
C6 C1 C2 O1 -178.1(2) . . . . ?
P1 C1 C2 O1 -5.9(3) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
P1 C1 C2 C3 173.1(2) . . . . ?
O1 C2 C3 C4 177.1(3) . . . . ?
C1 C2 C3 C4 -1.8(4) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
O5 S1 O4 Pd1 84.68(19) . . . . ?
O6 S1 O4 Pd1 -146.00(17) . . . . ?
C25 S1 O4 Pd1 -31.9(2) . . . . ?
C22 Pd1 O4 S1 -153.7(5) . . . . ?
C19 Pd1 O4 S1 -173.78(19) . . . . ?
C18 Pd1 O4 S1 151.34(19) . . . . ?
P1 Pd1 O4 S1 -5.73(19) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
P1 C1 C6 C5 -171.61(18) . . . . ?
C1 P1 C8 C13 117.71(18) . . . . ?
C24 P1 C8 C13 -127.71(17) . . . . ?
Pd1 P1 C8 C13 -5.05(19) . . . . ?
C1 P1 C8 C9 -60.62(19) . . . . ?
C24 P1 C8 C9 54.0(2) . . . . ?
Pd1 P1 C8 C9 176.62(15) . . . . ?
C14 O2 C9 C10 6.9(3) . . . . ?
C14 O2 C9 C8 -174.3(2) . . . . ?
C13 C8 C9 O2 179.84(19) . . . . ?
P1 C8 C9 O2 -1.8(3) . . . . ?
C13 C8 C9 C10 -1.4(3) . . . . ?
P1 C8 C9 C10 176.95(18) . . . . ?
O2 C9 C10 C11 179.1(2) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 C12 0.8(4) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C11 C12 C13 C8 -0.1(4) . . . . ?
C9 C8 C13 C12 1.3(3) . . . . ?
P1 C8 C13 C12 -177.10(18) . . . . ?
C23 O3 C15 C22 162.7(2) . . . . ?
C23 O3 C15 C16 -72.9(3) . . . . ?
O3 C15 C16 C17 177.1(2) . . . . ?
C22 C15 C16 C17 -64.8(3) . . . . ?
C15 C16 C17 C18 57.3(3) . . . . ?
C16 C17 C18 C19 27.9(4) . . . . ?
C16 C17 C18 Pd1 -55.0(3) . . . . ?
C22 Pd1 C18 C19 -75.92(15) . . . . ?
O4 Pd1 C18 C19 97.59(14) . . . . ?
P1 Pd1 C18 C19 -163.12(13) . . . . ?
C22 Pd1 C18 C17 49.99(17) . . . . ?
O4 Pd1 C18 C17 -136.51(18) . . . . ?
C19 Pd1 C18 C17 125.9(2) . . . . ?
P1 Pd1 C18 C17 -37.2(3) . . . . ?
C17 C18 C19 C20 -1.8(4) . . . . ?
Pd1 C18 C19 C20 100.0(2) . . . . ?
C17 C18 C19 Pd1 -101.8(2) . . . . ?
C22 Pd1 C19 C18 101.03(15) . . . . ?
O4 Pd1 C19 C18 -81.72(14) . . . . ?
P1 Pd1 C19 C18 153.1(2) . . . . ?
C22 Pd1 C19 C20 -22.62(17) . . . . ?
O4 Pd1 C19 C20 154.63(17) . . . . ?
C18 Pd1 C19 C20 -123.6(2) . . . . ?
P1 Pd1 C19 C20 29.5(4) . . . . ?
C18 C19 C20 C21 -77.4(3) . . . . ?
Pd1 C19 C20 C21 4.2(3) . . . . ?
C19 C20 C21 C22 25.3(3) . . . . ?
O3 C15 C22 C21 72.9(2) . . . . ?
C16 C15 C22 C21 -48.2(3) . . . . ?
O3 C15 C22 Pd1 -165.42(14) . . . . ?
C16 C15 C22 Pd1 73.6(2) . . . . ?
C20 C21 C22 C15 78.6(3) . . . . ?
C20 C21 C22 Pd1 -44.6(2) . . . . ?
O4 Pd1 C22 C15 -112.1(6) . . . . ?
C19 Pd1 C22 C15 -91.78(16) . . . . ?
C18 Pd1 C22 C15 -57.30(16) . . . . ?
P1 Pd1 C22 C15 99.67(14) . . . . ?
O4 Pd1 C22 C21 14.6(7) . . . . ?
C19 Pd1 C22 C21 34.91(15) . . . . ?
C18 Pd1 C22 C21 69.39(15) . . . . ?
P1 Pd1 C22 C21 -133.64(14) . . . . ?
C8 P1 C24 C25 140.66(16) . . . . ?
C1 P1 C24 C25 -109.34(17) . . . . ?
Pd1 P1 C24 C25 17.63(19) . . . . ?
P1 C24 C25 S1 -68.9(2) . . . . ?
O5 S1 C25 C24 -44.4(2) . . . . ?
O6 S1 C25 C24 -167.34(17) . . . . ?
O4 S1 C25 C24 76.44(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        35.00

_diffrn_measured_fraction_theta_full 0.997

_refine_diff_density_max         7.020

_refine_diff_density_min         -3.501

_refine_diff_density_rms         0.305