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

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Carmen Claver'
'Cyril Godard'
'Angela Marinetti'
'Bianca Munoz'
'Aurora Ruiz'

_publ_contact_author_name        'Carmen Claver'
_publ_contact_author_address     
;
Departament de Quimica Fisica i Inorganica
Universitat Rovira i Virgili
Facultat de Quimica, Campus Sesecel
Tarragona
43007
SPAIN
;

_publ_contact_author_email       CARMEN.CLAVER@URV.CAT

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Pd-catalysed methoxycarbonylation of vinylarenes using
chiral monodentate phosphetanes and phospholane as ligands. Effect of
substrate substituents on enantioselectivity
;

data_cygo01_0m
_database_code_depnum_ccdc_archive 'CCDC 647859'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C34 H66 Cl2 P2 Pd'

_chemical_formula_weight         714.11
_chemical_absolute_configuration unk

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal

_symmetry_space_group_name_H-M   P3(2)21

loop_

_symmetry_equiv_pos_as_xyz

'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   13.3102(7)

_cell_length_b                   13.3102(7)

_cell_length_c                   19.1593(19)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                120.00

_cell_volume                     2939.5(4)

_cell_formula_units_Z            3

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9023

_cell_measurement_theta_min      3.06

_cell_measurement_theta_max      38.41

_exptl_crystal_description       block

_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.30

_exptl_crystal_size_mid          0.30

_exptl_crystal_size_min          0.30

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.210

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1140

_exptl_absorpt_coefficient_mu    0.711

_exptl_absorpt_correction_type   none

_exptl_absorpt_correction_T_min  0.8150

_exptl_absorpt_correction_T_max  0.8150

_exptl_absorpt_process_details   ?

_exptl_special_details           
;

?

;

_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            57892

_diffrn_reflns_av_R_equivalents  0.0530

_diffrn_reflns_av_sigmaI/netI    0.0435

_diffrn_reflns_limit_h_min       -23

_diffrn_reflns_limit_h_max       23

_diffrn_reflns_limit_k_min       -23

_diffrn_reflns_limit_k_max       23

_diffrn_reflns_limit_l_min       -34

_diffrn_reflns_limit_l_max       19

_diffrn_reflns_theta_min         2.76

_diffrn_reflns_theta_max         39.56

_reflns_number_total             11484

_reflns_number_gt                10617

_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_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 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^)+(0.0243P)^2^+6.7716P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'

_refine_ls_abs_structure_Flack   0.06(4)

_refine_ls_number_reflns         11484

_refine_ls_number_parameters     345

_refine_ls_number_restraints     266

_refine_ls_R_factor_all          0.0809

_refine_ls_R_factor_gt           0.0745

_refine_ls_wR_factor_ref         0.1618

_refine_ls_wR_factor_gt          0.1582

_refine_ls_goodness_of_fit_ref   1.169

_refine_ls_restrained_S_all      1.187

_refine_ls_shift/su_max          0.000

_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 0.48205(4) 0.48205(4) 0.0000 0.02888(9) Uani 1 2 d SU A .
Cl1 Cl 0.54425(12) 0.42682(10) 0.09711(4) 0.0399(2) Uani 1 1 d U . .
P1 P 0.39546(13) 0.55369(11) 0.07533(5) 0.0408(3) Uani 1 1 d U . .
C1 C 0.4022(6) 0.6946(7) 0.0626(3) 0.0218(13) Uani 0.495(8) 1 d PDU A 1
C2 C 0.4411(13) 0.7526(10) -0.0090(5) 0.030(2) Uani 0.495(8) 1 d PDU A 1
H2A H 0.3765 0.7149 -0.0421 0.045 Uiso 0.495(8) 1 calc PR A 1
H2B H 0.5065 0.7449 -0.0257 0.045 Uiso 0.495(8) 1 calc PR A 1
H2C H 0.4650 0.8350 -0.0051 0.045 Uiso 0.495(8) 1 calc PR A 1
C3 C 0.2931(8) 0.7006(8) 0.0818(5) 0.0356(17) Uani 0.495(8) 1 d PDU A 1
H3A H 0.3138 0.7819 0.0875 0.053 Uiso 0.495(8) 1 calc PR A 1
H3B H 0.2607 0.6587 0.1256 0.053 Uiso 0.495(8) 1 calc PR A 1
H3C H 0.2354 0.6651 0.0446 0.053 Uiso 0.495(8) 1 calc PR A 1
C4 C 0.4471(9) 0.6096(6) 0.1555(4) 0.0329(15) Uani 0.495(8) 1 d PDU A 1
H4A H 0.3863 0.5890 0.1913 0.039 Uiso 0.495(8) 1 calc PR A 1
H4B H 0.5093 0.5956 0.1726 0.039 Uiso 0.495(8) 1 calc PR A 1
C5 C 0.4915(7) 0.7301(6) 0.1223(4) 0.0358(17) Uani 0.495(8) 1 d PDU A 1
C6 C 0.4964(14) 0.8201(10) 0.1748(6) 0.057(3) Uani 0.495(8) 1 d PDU A 1
H6A H 0.5526 0.8325 0.2116 0.086 Uiso 0.495(8) 1 calc PR A 1
H6B H 0.4195 0.7915 0.1956 0.086 Uiso 0.495(8) 1 calc PR A 1
H6C H 0.5202 0.8935 0.1506 0.086 Uiso 0.495(8) 1 calc PR A 1
C7 C 0.6160(8) 0.7755(11) 0.0960(7) 0.050(3) Uani 0.495(8) 1 d PDU A 1
H7A H 0.6465 0.8537 0.0768 0.075 Uiso 0.495(8) 1 calc PR A 1
H7B H 0.6158 0.7237 0.0595 0.075 Uiso 0.495(8) 1 calc PR A 1
H7C H 0.6651 0.7781 0.1348 0.075 Uiso 0.495(8) 1 calc PR A 1
C8 C 0.2682(6) 0.4499(5) 0.1110(3) 0.0237(12) Uani 0.495(8) 1 d PDU A 1
H8 H 0.2304 0.4889 0.1353 0.028 Uiso 0.495(8) 1 calc PR A 1
C9 C 0.1880(6) 0.3741(5) 0.0517(4) 0.0288(14) Uani 0.495(8) 1 d PDU A 1
H9 H 0.2302 0.3407 0.0262 0.035 Uiso 0.495(8) 1 calc PR A 1
C10 C 0.1582(8) 0.4410(9) -0.0026(4) 0.037(2) Uani 0.495(8) 1 d PDU A 1
H10 H 0.2277 0.5193 -0.0107 0.045 Uiso 0.495(8) 1 calc PR A 1
C11 C 0.0472(8) 0.4524(10) 0.0025(5) 0.041(2) Uani 0.495(8) 1 d PDU A 1
H11A H 0.0466 0.5005 -0.0360 0.061 Uiso 0.495(8) 1 calc PR A 1
H11B H 0.0473 0.4885 0.0471 0.061 Uiso 0.495(8) 1 calc PR A 1
H11C H -0.0219 0.3751 -0.0003 0.061 Uiso 0.495(8) 1 calc PR A 1
C12 C 0.2909(6) 0.3773(6) 0.1650(4) 0.0299(14) Uani 0.495(8) 1 d PDU A 1
H12A H 0.3357 0.3451 0.1425 0.036 Uiso 0.495(8) 1 calc PR A 1
H12B H 0.3382 0.4283 0.2037 0.036 Uiso 0.495(8) 1 calc PR A 1
C13 C 0.1776(6) 0.2771(6) 0.1947(4) 0.0371(17) Uani 0.495(8) 1 d PDU A 1
H13 H 0.1351 0.3110 0.2194 0.045 Uiso 0.495(8) 1 calc PR A 1
C14 C 0.0757(6) 0.2708(7) 0.0810(5) 0.0409(19) Uani 0.495(8) 1 d PDU A 1
H14A H 0.0284 0.3003 0.1033 0.049 Uiso 0.495(8) 1 calc PR A 1
H14B H 0.0300 0.2193 0.0421 0.049 Uiso 0.495(8) 1 calc PR A 1
C15 C 0.1217(10) 0.3728(11) -0.0717(5) 0.047(2) Uani 0.495(8) 1 d PDU A 1
H15A H 0.1836 0.3588 -0.0877 0.070 Uiso 0.495(8) 1 calc PR A 1
H15B H 0.1078 0.4178 -0.1070 0.070 Uiso 0.495(8) 1 calc PR A 1
H15C H 0.0505 0.2984 -0.0644 0.070 Uiso 0.495(8) 1 calc PR A 1
C16 C 0.1010(8) 0.2006(7) 0.1348(4) 0.0406(18) Uani 0.495(8) 1 d PDU A 1
H16A H 0.0269 0.1383 0.1540 0.049 Uiso 0.495(8) 1 calc PR A 1
H16B H 0.1405 0.1636 0.1112 0.049 Uiso 0.495(8) 1 calc PR A 1
C17 C 0.2059(11) 0.2085(10) 0.2482(6) 0.051(2) Uani 0.495(8) 1 d PDU A 1
H17A H 0.1342 0.1500 0.2707 0.076 Uiso 0.495(8) 1 calc PR A 1
H17B H 0.2590 0.2617 0.2836 0.076 Uiso 0.495(8) 1 calc PR A 1
H17C H 0.2427 0.1700 0.2243 0.076 Uiso 0.495(8) 1 calc PR A 1
C1' C 0.4327(6) 0.7159(9) 0.0721(4) 0.0310(18) Uani 0.505(8) 1 d PDU A 2
C2' C 0.4552(14) 0.7743(12) 0.0005(5) 0.035(3) Uani 0.505(8) 1 d PDU A 2
H2A' H 0.3825 0.7408 -0.0259 0.053 Uiso 0.505(8) 1 calc PR A 2
H2B' H 0.5118 0.7617 -0.0251 0.053 Uiso 0.505(8) 1 calc PR A 2
H2C' H 0.4859 0.8577 0.0065 0.053 Uiso 0.505(8) 1 calc PR A 2
C3' C 0.3305(8) 0.7202(8) 0.1067(6) 0.0358(17) Uani 0.505(8) 1 d PDU A 2
H3A' H 0.3496 0.8012 0.1116 0.054 Uiso 0.505(8) 1 calc PR A 2
H3B' H 0.3158 0.6840 0.1529 0.054 Uiso 0.505(8) 1 calc PR A 2
H3C' H 0.2611 0.6782 0.0777 0.054 Uiso 0.505(8) 1 calc PR A 2
C4' C 0.5038(7) 0.6406(6) 0.1543(3) 0.0275(13) Uani 0.505(8) 1 d PDU A 2
H4A' H 0.4711 0.6206 0.2020 0.033 Uiso 0.505(8) 1 d PR A 2
H4B' H 0.5792 0.6430 0.1509 0.033 Uiso 0.505(8) 1 d PR A 2
C5' C 0.5394(6) 0.7579(5) 0.1197(3) 0.0289(13) Uani 0.505(8) 1 d PDU A 2
C6' C 0.5593(11) 0.8549(9) 0.1710(5) 0.047(2) Uani 0.505(8) 1 d PDU A 2
H6A' H 0.6205 0.8671 0.2041 0.071 Uiso 0.505(8) 1 calc PR A 2
H6B' H 0.4873 0.8326 0.1964 0.071 Uiso 0.505(8) 1 calc PR A 2
H6C' H 0.5827 0.9268 0.1451 0.071 Uiso 0.505(8) 1 calc PR A 2
C7' C 0.6503(8) 0.7983(10) 0.0763(6) 0.047(2) Uani 0.505(8) 1 d PDU A 2
H7A' H 0.6772 0.8576 0.0397 0.071 Uiso 0.505(8) 1 d PR A 2
H7B' H 0.6479 0.7284 0.0580 0.071 Uiso 0.505(8) 1 d PR A 2
H7C' H 0.7037 0.8279 0.1161 0.071 Uiso 0.505(8) 1 d PR A 2
C8' C 0.2271(6) 0.4220(5) 0.0934(3) 0.0242(12) Uani 0.505(8) 1 d PDU A 2
H8' H 0.1839 0.4561 0.1168 0.029 Uiso 0.505(8) 1 calc PR A 2
C9' C 0.1566(6) 0.3525(5) 0.0294(3) 0.0278(13) Uani 0.505(8) 1 d PDU A 2
H9' H 0.2036 0.3235 0.0049 0.033 Uiso 0.505(8) 1 calc PR A 2
C10' C 0.1364(7) 0.4281(7) -0.0230(3) 0.0316(16) Uani 0.505(8) 1 d PDU A 2
H10' H 0.2152 0.4965 -0.0313 0.038 Uiso 0.505(8) 1 calc PR A 2
C11' C 0.0730(8) 0.4761(8) 0.0221(5) 0.0362(17) Uani 0.505(8) 1 d PDU A 2
H11D H 0.0794 0.5452 -0.0003 0.054 Uiso 0.505(8) 1 calc PR A 2
H11E H 0.1085 0.4966 0.0685 0.054 Uiso 0.505(8) 1 calc PR A 2
H11F H -0.0090 0.4168 0.0265 0.054 Uiso 0.505(8) 1 calc PR A 2
C12' C 0.2452(6) 0.3457(5) 0.1468(4) 0.0284(14) Uani 0.505(8) 1 d PDU A 2
H12C H 0.2946 0.3175 0.1259 0.034 Uiso 0.505(8) 1 calc PR A 2
H12D H 0.2857 0.3928 0.1884 0.034 Uiso 0.505(8) 1 calc PR A 2
C13' C 0.1286(6) 0.2416(6) 0.1690(4) 0.0374(17) Uani 0.505(8) 1 d PDU A 2
H13' H 0.0806 0.2711 0.1915 0.045 Uiso 0.505(8) 1 calc PR A 2
C14' C 0.0426(6) 0.2454(6) 0.0524(5) 0.0370(17) Uani 0.505(8) 1 d PDU A 2
H14C H -0.0082 0.2710 0.0743 0.044 Uiso 0.505(8) 1 calc PR A 2
H14D H 0.0020 0.1982 0.0108 0.044 Uiso 0.505(8) 1 calc PR A 2
C15' C 0.0986(10) 0.3680(9) -0.0941(4) 0.041(2) Uani 0.505(8) 1 d PDU A 2
H15D H 0.1616 0.3592 -0.1141 0.062 Uiso 0.505(8) 1 calc PR A 2
H15E H 0.0805 0.4149 -0.1255 0.062 Uiso 0.505(8) 1 calc PR A 2
H15F H 0.0296 0.2913 -0.0882 0.062 Uiso 0.505(8) 1 calc PR A 2
C16' C 0.0640(8) 0.1702(7) 0.1045(4) 0.0394(18) Uani 0.505(8) 1 d PDU A 2
H16C H -0.0112 0.1031 0.1189 0.047 Uiso 0.505(8) 1 calc PR A 2
H16D H 0.1104 0.1400 0.0818 0.047 Uiso 0.505(8) 1 calc PR A 2
C17' C 0.1502(10) 0.1683(9) 0.2227(5) 0.048(2) Uani 0.505(8) 1 d PDU A 2
H17D H 0.0771 0.0970 0.2325 0.073 Uiso 0.505(8) 1 calc PR A 2
H17E H 0.1808 0.2128 0.2658 0.073 Uiso 0.505(8) 1 calc PR A 2
H17F H 0.2065 0.1485 0.2037 0.073 Uiso 0.505(8) 1 calc PR A 2

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 0.0479(2) 0.0479(2) 0.01430(9) -0.00008(4) 0.00008(4) 0.0416(2)
Cl1 0.0743(7) 0.0490(5) 0.0212(3) -0.0044(3) -0.0112(4) 0.0494(5)
P1 0.0821(9) 0.0464(5) 0.0230(4) 0.0164(4) 0.0242(5) 0.0539(6)
C1 0.030(3) 0.020(2) 0.020(2) 0.0077(19) 0.007(2) 0.016(2)
C2 0.038(4) 0.021(3) 0.030(3) 0.010(3) 0.003(3) 0.015(3)
C3 0.041(3) 0.033(3) 0.041(3) 0.004(3) 0.015(3) 0.024(3)
C4 0.045(4) 0.028(3) 0.027(3) 0.003(2) -0.001(3) 0.019(3)
C5 0.044(4) 0.030(3) 0.033(3) 0.003(2) -0.003(3) 0.018(3)
C6 0.073(5) 0.046(4) 0.056(5) -0.005(3) -0.002(4) 0.032(4)
C7 0.053(5) 0.048(4) 0.054(4) 0.004(3) -0.010(3) 0.029(3)
C8 0.025(3) 0.023(2) 0.027(3) 0.0023(19) 0.007(2) 0.015(2)
C9 0.029(3) 0.029(3) 0.032(3) -0.002(2) 0.007(2) 0.017(2)
C10 0.036(3) 0.047(4) 0.034(4) 0.001(3) 0.003(3) 0.023(3)
C11 0.042(2) 0.039(2) 0.042(2) -0.0006(10) 0.0016(10) 0.0207(13)
C12 0.034(3) 0.026(3) 0.034(3) 0.010(2) 0.008(2) 0.018(2)
C13 0.041(3) 0.032(3) 0.042(3) 0.008(2) 0.011(3) 0.021(3)
C14 0.035(3) 0.036(3) 0.050(4) 0.001(3) 0.001(3) 0.017(3)
C15 0.040(4) 0.055(4) 0.041(4) -0.001(3) -0.003(3) 0.020(3)
C16 0.040(3) 0.032(3) 0.050(4) 0.008(3) 0.009(3) 0.018(3)
C17 0.058(4) 0.044(4) 0.051(4) 0.013(3) 0.010(3) 0.027(3)
C1' 0.030(3) 0.036(4) 0.034(3) 0.000(3) 0.004(2) 0.022(3)
C2' 0.038(4) 0.034(5) 0.035(4) 0.008(3) -0.002(3) 0.018(3)
C3' 0.039(3) 0.032(3) 0.046(4) 0.000(3) 0.009(3) 0.024(3)
C4' 0.036(3) 0.029(3) 0.022(2) -0.002(2) 0.002(2) 0.019(2)
C5' 0.036(3) 0.027(3) 0.029(3) 0.001(2) 0.002(2) 0.020(2)
C6' 0.055(4) 0.042(4) 0.051(4) -0.008(3) 0.000(3) 0.029(3)
C7' 0.043(4) 0.051(4) 0.051(4) 0.005(3) 0.004(3) 0.025(3)
C8' 0.030(3) 0.022(2) 0.027(3) 0.0071(18) 0.010(2) 0.018(2)
C9' 0.032(3) 0.026(2) 0.029(3) 0.002(2) 0.009(2) 0.016(2)
C10' 0.034(3) 0.037(3) 0.026(3) 0.004(2) 0.013(2) 0.019(3)
C11' 0.0354(19) 0.0372(19) 0.0358(19) -0.0007(9) 0.0000(9) 0.0180(12)
C12' 0.036(3) 0.022(2) 0.033(3) 0.008(2) 0.008(2) 0.019(2)
C13' 0.039(3) 0.035(3) 0.039(3) 0.015(3) 0.012(3) 0.019(3)
C14' 0.035(3) 0.033(3) 0.042(3) 0.006(3) 0.007(3) 0.016(2)
C15' 0.040(4) 0.046(4) 0.036(4) 0.004(3) 0.004(3) 0.019(3)
C16' 0.041(3) 0.038(3) 0.043(4) 0.006(3) 0.006(3) 0.023(3)
C17' 0.056(4) 0.043(4) 0.047(4) 0.013(3) 0.007(3) 0.025(3)

_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 Cl1 2.3013(7) . ?
Pd1 Cl1 2.3014(7) 4 ?
Pd1 P1 2.3280(8) . ?
Pd1 P1 2.3280(8) 4 ?
P1 C4 1.696(8) . ?
P1 C8 1.704(7) . ?
P1 C1 1.848(8) . ?
P1 C1' 1.961(11) . ?
P1 C4' 2.009(8) . ?
P1 C8' 2.070(7) . ?
P1 C5 2.226(7) . ?
C1 C2 1.533(5) . ?
C1 C3 1.538(5) . ?
C1 C5 1.543(5) . ?
C4 C5 1.542(5) . ?
C5 C7 1.537(5) . ?
C5 C6 1.541(5) . ?
C8 C9 1.541(5) . ?
C8 C12 1.545(5) . ?
C9 C14 1.544(5) . ?
C9 C10 1.545(5) . ?
C10 C15 1.540(5) . ?
C10 C11 1.561(5) . ?
C12 C13 1.538(5) . ?
C13 C16 1.536(5) . ?
C13 C17 1.541(5) . ?
C14 C16 1.537(5) . ?
C1' C2' 1.532(5) . ?
C1' C5' 1.538(5) . ?
C1' C3' 1.538(5) . ?
C4' C5' 1.538(5) . ?
C5' C6' 1.536(5) . ?
C5' C7' 1.537(5) . ?
C8' C9' 1.540(5) . ?
C8' C12' 1.543(4) . ?
C9' C10' 1.537(5) . ?
C9' C14' 1.538(5) . ?
C10' C15' 1.532(5) . ?
C10' C11' 1.550(5) . ?
C12' C13' 1.536(5) . ?
C13' C16' 1.534(5) . ?
C13' C17' 1.539(5) . ?
C14' C16' 1.537(5) . ?

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

Cl1 Pd1 Cl1 177.69(7) . 4 ?
Cl1 Pd1 P1 87.73(3) . . ?
Cl1 Pd1 P1 92.37(3) 4 . ?
Cl1 Pd1 P1 92.37(3) . 4 ?
Cl1 Pd1 P1 87.73(3) 4 4 ?
P1 Pd1 P1 175.10(8) . 4 ?
C4 P1 C8 90.8(4) . . ?
C4 P1 C1 82.6(3) . . ?
C8 P1 C1 113.5(3) . . ?
C4 P1 C1' 73.8(3) . . ?
C8 P1 C1' 120.4(3) . . ?
C1 P1 C1' 11.7(3) . . ?
C4 P1 C4' 17.9(3) . . ?
C8 P1 C4' 107.5(3) . . ?
C1 P1 C4' 81.9(3) . . ?
C1' P1 C4' 71.1(3) . . ?
C4 P1 C8' 104.5(4) . . ?
C8 P1 C8' 14.2(2) . . ?
C1 P1 C8' 111.3(3) . . ?
C1' P1 C8' 120.6(3) . . ?
C4' P1 C8' 121.6(3) . . ?
C4 P1 C5 43.76(19) . . ?
C8 P1 C5 120.5(3) . . ?
C1 P1 C5 43.29(17) . . ?
C1' P1 C5 32.3(3) . . ?
C4' P1 C5 38.8(3) . . ?
C8' P1 C5 129.3(3) . . ?
C4 P1 Pd1 124.5(3) . . ?
C8 P1 Pd1 114.3(2) . . ?
C1 P1 Pd1 123.4(2) . . ?
C1' P1 Pd1 121.9(2) . . ?
C4' P1 Pd1 110.0(2) . . ?
C8' P1 Pd1 107.73(17) . . ?
C5 P1 Pd1 122.8(2) . . ?
C2 C1 C3 106.1(8) . . ?
C2 C1 C5 119.7(8) . . ?
C3 C1 C5 114.2(7) . . ?
C2 C1 P1 117.5(7) . . ?
C3 C1 P1 117.0(5) . . ?
C5 C1 P1 81.5(4) . . ?
C5 C4 P1 86.7(4) . . ?
C7 C5 C6 106.9(9) . . ?
C7 C5 C4 108.7(7) . . ?
C6 C5 C4 112.6(7) . . ?
C7 C5 C1 113.1(7) . . ?
C6 C5 C1 116.6(8) . . ?
C4 C5 C1 98.7(5) . . ?
C7 C5 P1 102.7(6) . . ?
C6 C5 P1 149.6(7) . . ?
C4 C5 P1 49.5(4) . . ?
C1 C5 P1 55.2(3) . . ?
C9 C8 C12 111.8(5) . . ?
C9 C8 P1 108.5(4) . . ?
C12 C8 P1 110.5(4) . . ?
C8 C9 C14 111.1(6) . . ?
C8 C9 C10 114.3(5) . . ?
C14 C9 C10 110.2(6) . . ?
C15 C10 C9 109.6(7) . . ?
C15 C10 C11 94.3(8) . . ?
C9 C10 C11 122.8(8) . . ?
C13 C12 C8 112.1(5) . . ?
C16 C13 C12 109.6(7) . . ?
C16 C13 C17 112.5(7) . . ?
C12 C13 C17 109.6(6) . . ?
C16 C14 C9 112.1(6) . . ?
C13 C16 C14 111.9(7) . . ?
C2' C1' C5' 115.8(8) . . ?
C2' C1' C3' 108.7(9) . . ?
C5' C1' C3' 113.9(7) . . ?
C2' C1' P1 117.6(8) . . ?
C5' C1' P1 93.5(5) . . ?
C3' C1' P1 106.6(6) . . ?
C5' C4' P1 91.6(4) . . ?
C6' C5' C7' 108.7(8) . . ?
C6' C5' C4' 114.4(6) . . ?
C7' C5' C4' 110.0(6) . . ?
C6' C5' C1' 115.1(7) . . ?
C7' C5' C1' 111.0(7) . . ?
C4' C5' C1' 97.3(6) . . ?
C9' C8' C12' 112.4(5) . . ?
C9' C8' P1 116.9(4) . . ?
C12' C8' P1 102.1(4) . . ?
C10' C9' C14' 112.3(6) . . ?
C10' C9' C8' 112.3(5) . . ?
C14' C9' C8' 110.5(6) . . ?
C15' C10' C9' 110.9(6) . . ?
C15' C10' C11' 127.3(8) . . ?
C9' C10' C11' 102.5(6) . . ?
C13' C12' C8' 111.0(5) . . ?
C16' C13' C12' 109.6(6) . . ?
C16' C13' C17' 111.7(7) . . ?
C12' C13' C17' 109.4(6) . . ?
C16' C14' C9' 111.8(6) . . ?
C13' C16' C14' 110.4(6) . . ?

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

Cl1 Pd1 P1 C4 31.6(3) . . . . ?
Cl1 Pd1 P1 C4 -146.1(3) 4 . . . ?
P1 Pd1 P1 C4 122.9(3) 4 . . . ?
Cl1 Pd1 P1 C8 -77.5(2) . . . . ?
Cl1 Pd1 P1 C8 104.8(2) 4 . . . ?
P1 Pd1 P1 C8 13.7(2) 4 . . . ?
Cl1 Pd1 P1 C1 137.0(3) . . . . ?
Cl1 Pd1 P1 C1 -40.7(3) 4 . . . ?
P1 Pd1 P1 C1 -131.7(3) 4 . . . ?
Cl1 Pd1 P1 C1' 123.2(3) . . . . ?
Cl1 Pd1 P1 C1' -54.5(3) 4 . . . ?
P1 Pd1 P1 C1' -145.5(3) 4 . . . ?
Cl1 Pd1 P1 C4' 43.54(19) . . . . ?
Cl1 Pd1 P1 C4' -134.15(19) 4 . . . ?
P1 Pd1 P1 C4' 134.80(19) 4 . . . ?
Cl1 Pd1 P1 C8' -90.99(17) . . . . ?
Cl1 Pd1 P1 C8' 91.31(17) 4 . . . ?
P1 Pd1 P1 C8' 0.27(16) 4 . . . ?
Cl1 Pd1 P1 C5 84.7(2) . . . . ?
Cl1 Pd1 P1 C5 -92.9(2) 4 . . . ?
P1 Pd1 P1 C5 176.0(2) 4 . . . ?
C4 P1 C1 C2 141.6(8) . . . . ?
C8 P1 C1 C2 -130.8(8) . . . . ?
C1' P1 C1 C2 101(2) . . . . ?
C4' P1 C1 C2 123.6(8) . . . . ?
C8' P1 C1 C2 -115.7(8) . . . . ?
C5 P1 C1 C2 119.1(9) . . . . ?
Pd1 P1 C1 C2 14.9(8) . . . . ?
C4 P1 C1 C3 -90.4(7) . . . . ?
C8 P1 C1 C3 -2.8(7) . . . . ?
C1' P1 C1 C3 -131(2) . . . . ?
C4' P1 C1 C3 -108.4(6) . . . . ?
C8' P1 C1 C3 12.4(7) . . . . ?
C5 P1 C1 C3 -112.9(7) . . . . ?
Pd1 P1 C1 C3 142.9(5) . . . . ?
C4 P1 C1 C5 22.5(5) . . . . ?
C8 P1 C1 C5 110.1(4) . . . . ?
C1' P1 C1 C5 -18.3(17) . . . . ?
C4' P1 C1 C5 4.5(4) . . . . ?
C8' P1 C1 C5 125.2(4) . . . . ?
Pd1 P1 C1 C5 -104.2(4) . . . . ?
C8 P1 C4 C5 -136.0(5) . . . . ?
C1 P1 C4 C5 -22.3(5) . . . . ?
C1' P1 C4 C5 -14.4(4) . . . . ?
C4' P1 C4 C5 64.2(9) . . . . ?
C8' P1 C4 C5 -132.5(5) . . . . ?
Pd1 P1 C4 C5 103.5(4) . . . . ?
P1 C4 C5 C7 -90.9(7) . . . . ?
P1 C4 C5 C6 150.9(8) . . . . ?
P1 C4 C5 C1 27.2(6) . . . . ?
C2 C1 C5 C7 -27.1(11) . . . . ?
C3 C1 C5 C7 -154.4(7) . . . . ?
P1 C1 C5 C7 89.7(7) . . . . ?
C2 C1 C5 C6 97.4(11) . . . . ?
C3 C1 C5 C6 -29.9(10) . . . . ?
P1 C1 C5 C6 -145.7(8) . . . . ?
C2 C1 C5 C4 -141.9(9) . . . . ?
C3 C1 C5 C4 90.8(8) . . . . ?
P1 C1 C5 C4 -25.0(5) . . . . ?
C2 C1 C5 P1 -116.9(9) . . . . ?
C3 C1 C5 P1 115.8(6) . . . . ?
C4 P1 C5 C7 103.9(8) . . . . ?
C8 P1 C5 C7 157.6(5) . . . . ?
C1 P1 C5 C7 -109.4(6) . . . . ?
C1' P1 C5 C7 -102.6(7) . . . . ?
C4' P1 C5 C7 77.7(7) . . . . ?
C8' P1 C5 C7 171.1(5) . . . . ?
Pd1 P1 C5 C7 -3.6(6) . . . . ?
C4 P1 C5 C6 -62.7(13) . . . . ?
C8 P1 C5 C6 -9.0(14) . . . . ?
C1 P1 C5 C6 83.9(14) . . . . ?
C1' P1 C5 C6 90.8(14) . . . . ?
C4' P1 C5 C6 -89.0(13) . . . . ?
C8' P1 C5 C6 4.5(14) . . . . ?
Pd1 P1 C5 C6 -170.3(12) . . . . ?
C8 P1 C5 C4 53.7(6) . . . . ?
C1 P1 C5 C4 146.7(7) . . . . ?
C1' P1 C5 C4 153.5(8) . . . . ?
C4' P1 C5 C4 -26.2(5) . . . . ?
C8' P1 C5 C4 67.2(6) . . . . ?
Pd1 P1 C5 C4 -107.5(5) . . . . ?
C4 P1 C5 C1 -146.7(7) . . . . ?
C8 P1 C5 C1 -93.0(4) . . . . ?
C1' P1 C5 C1 6.8(6) . . . . ?
C4' P1 C5 C1 -172.9(6) . . . . ?
C8' P1 C5 C1 -79.5(4) . . . . ?
Pd1 P1 C5 C1 105.8(4) . . . . ?
C4 P1 C8 C9 179.3(5) . . . . ?
C1 P1 C8 C9 97.1(5) . . . . ?
C1' P1 C8 C9 107.7(5) . . . . ?
C4' P1 C8 C9 -174.3(4) . . . . ?
C8' P1 C8 C9 13.1(9) . . . . ?
C5 P1 C8 C9 145.4(4) . . . . ?
Pd1 P1 C8 C9 -51.9(4) . . . . ?
C4 P1 C8 C12 -57.8(5) . . . . ?
C1 P1 C8 C12 -140.0(5) . . . . ?
C1' P1 C8 C12 -129.4(5) . . . . ?
C4' P1 C8 C12 -51.4(5) . . . . ?
C8' P1 C8 C12 136.0(14) . . . . ?
C5 P1 C8 C12 -91.7(5) . . . . ?
Pd1 P1 C8 C12 71.1(5) . . . . ?
C12 C8 C9 C14 52.3(8) . . . . ?
P1 C8 C9 C14 174.4(5) . . . . ?
C12 C8 C9 C10 177.8(6) . . . . ?
P1 C8 C9 C10 -60.1(7) . . . . ?
C8 C9 C10 C15 157.6(7) . . . . ?
C14 C9 C10 C15 -76.5(9) . . . . ?
C8 C9 C10 C11 -93.5(10) . . . . ?
C14 C9 C10 C11 32.5(11) . . . . ?
C9 C8 C12 C13 -55.1(8) . . . . ?
P1 C8 C12 C13 -176.1(5) . . . . ?
C8 C12 C13 C16 56.3(8) . . . . ?
C8 C12 C13 C17 -179.8(7) . . . . ?
C8 C9 C14 C16 -52.9(9) . . . . ?
C10 C9 C14 C16 179.4(7) . . . . ?
C12 C13 C16 C14 -56.6(9) . . . . ?
C17 C13 C16 C14 -178.7(8) . . . . ?
C9 C14 C16 C13 55.8(10) . . . . ?
C4 P1 C1' C2' 157.4(9) . . . . ?
C8 P1 C1' C2' -121.5(9) . . . . ?
C1 P1 C1' C2' -65.0(19) . . . . ?
C4' P1 C1' C2' 138.8(9) . . . . ?
C8' P1 C1' C2' -105.0(9) . . . . ?
C5 P1 C1' C2' 138.7(10) . . . . ?
Pd1 P1 C1' C2' 36.5(9) . . . . ?
C4 P1 C1' C5' 35.8(5) . . . . ?
C8 P1 C1' C5' 116.9(4) . . . . ?
C1 P1 C1' C5' 173(2) . . . . ?
C4' P1 C1' C5' 17.3(4) . . . . ?
C8' P1 C1' C5' 133.4(4) . . . . ?
C5 P1 C1' C5' 17.1(4) . . . . ?
Pd1 P1 C1' C5' -85.1(4) . . . . ?
C4 P1 C1' C3' -80.3(7) . . . . ?
C8 P1 C1' C3' 0.8(7) . . . . ?
C1 P1 C1' C3' 57.2(17) . . . . ?
C4' P1 C1' C3' -98.9(6) . . . . ?
C8' P1 C1' C3' 17.2(7) . . . . ?
C5 P1 C1' C3' -99.1(8) . . . . ?
Pd1 P1 C1' C3' 158.8(5) . . . . ?
C4 P1 C4' C5' -113.0(11) . . . . ?
C8 P1 C4' C5' -134.2(4) . . . . ?
C1 P1 C4' C5' -22.0(4) . . . . ?
C1' P1 C4' C5' -17.2(4) . . . . ?
C8' P1 C4' C5' -132.1(4) . . . . ?
C5 P1 C4' C5' -17.1(4) . . . . ?
Pd1 P1 C4' C5' 100.7(4) . . . . ?
P1 C4' C5' C6' 142.9(6) . . . . ?
P1 C4' C5' C7' -94.4(7) . . . . ?
P1 C4' C5' C1' 21.1(5) . . . . ?
C2' C1' C5' C6' 93.9(11) . . . . ?
C3' C1' C5' C6' -33.1(11) . . . . ?
P1 C1' C5' C6' -143.0(6) . . . . ?
C2' C1' C5' C7' -30.0(12) . . . . ?
C3' C1' C5' C7' -157.1(8) . . . . ?
P1 C1' C5' C7' 93.0(6) . . . . ?
C2' C1' C5' C4' -144.8(9) . . . . ?
C3' C1' C5' C4' 88.2(8) . . . . ?
P1 C1' C5' C4' -21.7(5) . . . . ?
C4 P1 C8' C9' -179.3(5) . . . . ?
C8 P1 C8' C9' -165.0(14) . . . . ?
C1 P1 C8' C9' 93.2(5) . . . . ?
C1' P1 C8' C9' 101.2(5) . . . . ?
C4' P1 C8' C9' -173.3(4) . . . . ?
C5 P1 C8' C9' 139.5(4) . . . . ?
Pd1 P1 C8' C9' -45.1(4) . . . . ?
C4 P1 C8' C12' -56.2(5) . . . . ?
C8 P1 C8' C12' -41.9(10) . . . . ?
C1 P1 C8' C12' -143.7(4) . . . . ?
C1' P1 C8' C12' -135.7(4) . . . . ?
C4' P1 C8' C12' -50.2(5) . . . . ?
C5 P1 C8' C12' -97.4(5) . . . . ?
Pd1 P1 C8' C12' 78.0(4) . . . . ?
C12' C8' C9' C10' 178.7(5) . . . . ?
P1 C8' C9' C10' -63.7(6) . . . . ?
C12' C8' C9' C14' 52.4(7) . . . . ?
P1 C8' C9' C14' 170.0(4) . . . . ?
C14' C9' C10' C15' -71.2(8) . . . . ?
C8' C9' C10' C15' 163.5(7) . . . . ?
C14' C9' C10' C11' 67.3(8) . . . . ?
C8' C9' C10' C11' -58.0(8) . . . . ?
C9' C8' C12' C13' -55.0(8) . . . . ?
P1 C8' C12' C13' 179.0(5) . . . . ?
C8' C12' C13' C16' 57.6(8) . . . . ?
C8' C12' C13' C17' -179.6(7) . . . . ?
C10' C9' C14' C16' 179.8(6) . . . . ?
C8' C9' C14' C16' -53.9(8) . . . . ?
C12' C13' C16' C14' -59.2(8) . . . . ?
C17' C13' C16' C14' 179.4(7) . . . . ?
C9' C14' C16' C13' 58.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.974

_diffrn_reflns_theta_full        39.56

_diffrn_measured_fraction_theta_full 0.974

_refine_diff_density_max         1.680

_refine_diff_density_min         -2.387

_refine_diff_density_rms         0.129