Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2003

data_global
_publ_contact_author_email       hgr@sun.ac.za

_publ_contact_author_name        'Raubenheimer, Helgard G.'
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_address     
;
Department of Chemistry
Stellenbosch University
Private Bag X1
Matieland, 7602
South Africa
;
_publ_contact_author_phone       '+27 21 808 3849'
_publ_contact_author_fax         '+27 21 808 3850'
_publ_section_title              
;
Preparation and characterisation of palladium, platinum and manganese
di(organo)carbene complexes from quinolinone and quinolinium precursors
;
_publ_section_abstract           
;
?
;
_publ_section_references         
;
Farrugia, L.J. (1997). J. Appl. Cryst. 30, 565.

Nonius (1999). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z & Minor, W. (1997). Methods Enzymol. 276, 307-326.

Spek, A. L. (1998). PLATON, A Multipurpose Crystallographic Tool, Utrecht
University, Utrecht, The Netherlands.

Sheldrick, G. M. (1997).  SHELXL97. University of Gottingen, Germany.
;

loop_
_publ_author_name
_publ_author_address
W.H.Meyer
;
Department of Chemistry
Stellenbosch University
Private Bag X1
Matieland, 7600
South Africa
;
M.Deetlefs
;
Department of Chemistry
Stellenbosch University
Private Bag X1
Matieland, 7600
South Africa
;
M.Pohlmann
;
Department of Chemistry
Stellenbosch University
Private Bag X1
Matieland, 7600
South Africa
;
R.Scholtz
;
Department of Chemistry
Stellenbosch University
Private Bag X1
Matieland, 7600
South Africa
;
M.W.Esterhuysen
;
Department of Chemistry
Stellenbosch University
Private Bag X1
Matieland, 7600
South Africa
;
;
G.R.Julius
;
;
Department of Chemistry
Stellenbosch University
Private Bag X1
Matieland, 7600
South Africa
;
H.G.Raubenheimer
;
Department of Chemistry
Stellenbosch University
Private Bag X1
Matieland, 7600
South Africa
;

data_5
_database_code_depnum_ccdc_archive 'CCDC 208052'
_chemical_name_common            
;Chloro(2-methoxy-N-methylquinolin-4-
yl)bis(triphenylphosphine) palladium(ii)
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Chloro(2-methoxy-N-methylquinolin-4-yl)bis(triphenylphosphine)
palladium(II)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H41 Cl N O P2 Pd, B F4, 2(C H2 Cl2)'
_chemical_formula_sum            'C49 H45 B Cl5 F4 N O P2 Pd'
_chemical_formula_weight         1096.26

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'
N N 0.0061 0.0033 '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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcm

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

_cell_length_a                   10.9730(10)
_cell_length_b                   20.0540(10)
_cell_length_c                   22.5900(10)
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                90.000(10)
_cell_volume                     4971.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    175(2)
_cell_measurement_reflns_used    200
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      22.0

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7989
_exptl_absorpt_correction_T_max  0.8389
_exptl_absorpt_process_details   '(Spek, 1998)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      175(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  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w to fill Ewald sphere'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53664
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5023
_reflns_number_gt                4330
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Nonius, 1999) '
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP FOR WINDOWS (Faruggia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0457P)^2^+5.9941P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5023
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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
C21 C 0.9061(5) 0.1345(2) 0.3784(2) 0.0774(13) Uani 1 1 d . . .
Cl1A Cl 0.9256(4) 0.0599(4) 0.4147(4) 0.0804(16) Uani 0.53(3) 1 d P A 1
Cl2A Cl 0.9409(13) 0.2036(4) 0.4164(7) 0.144(3) Uani 0.53(3) 1 d P A 1
Cl1B Cl 0.964(3) 0.0656(6) 0.4163(5) 0.131(4) Uani 0.47(3) 1 d P A 2
Cl2B Cl 0.9213(5) 0.2040(3) 0.4294(4) 0.075(2) Uani 0.47(3) 1 d P A 2
H21A H 0.959(4) 0.140(2) 0.346(2) 0.094(16) Uiso 1 1 d . . .
H21B H 0.808(6) 0.130(3) 0.364(3) 0.14(2) Uiso 1 1 d . . .
B1 B 0.1412 0.1728 0.2500 0.0588(15) Uani 1 2 d S . 2
F1 F 0.0236(2) 0.15259(13) 0.2500 0.0500(6) Uani 1 2 d S . 2
F2 F 0.2252(3) 0.12394(16) 0.2500 0.0768(10) Uani 1 2 d S . 2
F3 F 0.1617(3) 0.2155(2) 0.29529(19) 0.1568(18) Uani 1 1 d . . 2
C1 C 0.7060(4) 0.31464(18) 0.2500 0.0307(8) Uani 1 2 d S . 2
C2 C 0.6910(4) 0.2447(2) 0.2500 0.0421(10) Uani 1 2 d S . 2
H2 H 0.7601 0.2162 0.2500 0.051 Uiso 1 2 calc SR . 2
C3 C 0.5767(5) 0.2185(2) 0.2500 0.0511(11) Uani 1 2 d S . 2
H3 H 0.5674 0.1714 0.2500 0.061 Uiso 1 2 calc SR . 2
C4 C 0.4716(4) 0.2588(2) 0.2500 0.0452(10) Uani 1 2 d S . 2
H4 H 0.3926 0.2394 0.2500 0.054 Uiso 1 2 calc SR . 2
C5 C 0.4859(4) 0.3266(2) 0.2500 0.0336(8) Uani 1 2 d S . 2
H5 H 0.4156 0.3543 0.2500 0.040 Uiso 1 2 calc SR . 2
C6 C 0.6025(3) 0.35645(17) 0.2500 0.0263(7) Uani 1 2 d S . 2
C7 C 0.6177(3) 0.42730(17) 0.2500 0.0241(7) Uani 1 2 d S . 2
C8 C 0.7342(3) 0.45246(17) 0.2500 0.0257(7) Uani 1 2 d S . 2
H8 H 0.7463 0.4994 0.2500 0.031 Uiso 1 2 calc SR . 2
C9 C 0.8351(3) 0.40979(19) 0.2500 0.0295(8) Uani 1 2 d S . 2
C10 C 0.9731(4) 0.5010(3) 0.2500 0.0557(14) Uani 1 2 d S . 2
C11 C 0.9301(5) 0.2992(3) 0.2500 0.0514(12) Uani 1 2 d S . 2
C111 C 0.3483(2) 0.44417(13) 0.11232(11) 0.0301(5) Uani 1 1 d . . 2
C112 C 0.2508(3) 0.42296(17) 0.14641(13) 0.0469(8) Uani 1 1 d . . 2
H112 H 0.2473 0.4340 0.1873 0.056 Uiso 1 1 calc R . 2
C113 C 0.1579(3) 0.3855(2) 0.12079(16) 0.0659(11) Uani 1 1 d . . 2
H113 H 0.0914 0.3706 0.1443 0.079 Uiso 1 1 calc R . 2
C114 C 0.1619(3) 0.36988(19) 0.06174(16) 0.0583(9) Uani 1 1 d . . 2
H114 H 0.0986 0.3440 0.0445 0.070 Uiso 1 1 calc R . 2
C115 C 0.2578(3) 0.39166(17) 0.02719(14) 0.0478(8) Uani 1 1 d . . 2
H115 H 0.2597 0.3814 -0.0139 0.057 Uiso 1 1 calc R . 2
C116 C 0.3510(3) 0.42842(15) 0.05236(12) 0.0384(6) Uani 1 1 d . . 2
H116 H 0.4172 0.4430 0.0286 0.046 Uiso 1 1 calc R . 2
C121 C 0.4845(2) 0.57131(13) 0.11798(11) 0.0296(5) Uani 1 1 d . . 2
C122 C 0.5730(3) 0.61322(14) 0.14187(12) 0.0369(6) Uani 1 1 d . . 2
H122 H 0.6220 0.5979 0.1737 0.044 Uiso 1 1 calc R . 2
C123 C 0.5906(3) 0.67698(15) 0.11986(13) 0.0437(7) Uani 1 1 d . . 2
H123 H 0.6535 0.7045 0.1354 0.052 Uiso 1 1 calc R . 2
C124 C 0.5158(3) 0.70028(15) 0.07511(13) 0.0450(7) Uani 1 1 d . . 2
H124 H 0.5270 0.7440 0.0599 0.054 Uiso 1 1 calc R . 2
C125 C 0.4252(3) 0.66016(15) 0.05259(13) 0.0455(7) Uani 1 1 d . . 2
H125 H 0.3726 0.6769 0.0227 0.055 Uiso 1 1 calc R . 2
C126 C 0.4098(3) 0.59543(14) 0.07310(12) 0.0366(6) Uani 1 1 d . . 2
H126 H 0.3485 0.5677 0.0565 0.044 Uiso 1 1 calc R . 2
C131 C 0.6061(2) 0.44407(13) 0.11290(10) 0.0278(5) Uani 1 1 d . . 2
C132 C 0.6063(2) 0.37444(14) 0.11288(11) 0.0324(6) Uani 1 1 d . . 2
H132 H 0.5358 0.3511 0.1258 0.039 Uiso 1 1 calc R . 2
C133 C 0.7076(3) 0.33892(16) 0.09430(13) 0.0406(7) Uani 1 1 d . . 2
H133 H 0.7071 0.2916 0.0954 0.049 Uiso 1 1 calc R . 2
C134 C 0.8090(3) 0.37251(18) 0.07426(16) 0.0530(9) Uani 1 1 d . . 2
H134 H 0.8788 0.3483 0.0617 0.064 Uiso 1 1 calc R . 2
C135 C 0.8092(3) 0.44101(19) 0.07248(17) 0.0565(9) Uani 1 1 d . . 2
H135 H 0.8784 0.4639 0.0575 0.068 Uiso 1 1 calc R . 2
C136 C 0.7092(3) 0.47700(15) 0.09232(14) 0.0407(7) Uani 1 1 d . . 2
H136 H 0.7112 0.5244 0.0918 0.049 Uiso 1 1 calc R . 2
O O 0.9500(2) 0.42962(15) 0.2500 0.0432(7) Uani 1 2 d S . 2
N N 0.8210(3) 0.34296(15) 0.2500 0.0311(7) Uani 1 2 d S . 2
Pd Pd 0.47325(2) 0.487012(13) 0.2500 0.02176(9) Uani 1 2 d S . 2
P1 P 0.47659(5) 0.48675(3) 0.14663(3) 0.02482(15) Uani 1 1 d . . 2
Cl Cl 0.29800(8) 0.55694(5) 0.2500 0.0343(2) Uani 1 2 d S . 2
H10A H 1.052(6) 0.505(3) 0.2500 0.061(16) Uiso 1 2 d S B 2
H10B H 0.939(4) 0.525(2) 0.2169(19) 0.073(13) Uiso 1 1 d . C 2
H11A H 1.001(5) 0.324(3) 0.2500 0.057(15) Uiso 1 2 d S D 2
H11B H 0.918(4) 0.272(2) 0.2204(18) 0.073(13) Uiso 1 1 d . E 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
C21 0.090(3) 0.080(3) 0.062(3) 0.014(2) 0.015(2) 0.013(3)
Cl1A 0.061(3) 0.0575(17) 0.122(3) 0.0061(18) 0.003(2) 0.0111(15)
Cl2A 0.226(8) 0.066(3) 0.139(5) -0.013(3) 0.058(5) 0.015(3)
Cl1B 0.193(10) 0.071(4) 0.130(5) 0.014(3) -0.041(6) 0.051(5)
Cl2B 0.081(4) 0.057(2) 0.086(3) 0.0051(17) 0.011(2) 0.0228(14)
B1 0.035(3) 0.054(3) 0.087(4) 0.000 0.000 0.008(2)
F1 0.0364(14) 0.0467(15) 0.0669(17) 0.000 0.000 0.0022(11)
F2 0.0493(17) 0.067(2) 0.114(3) 0.000 0.000 0.0215(15)
F3 0.0760(19) 0.154(3) 0.240(4) -0.119(3) -0.055(2) 0.029(2)
C1 0.040(2) 0.0259(18) 0.0267(17) 0.000 0.000 0.0027(15)
C2 0.058(3) 0.0231(19) 0.046(2) 0.000 0.000 0.0072(18)
C3 0.071(3) 0.022(2) 0.060(3) 0.000 0.000 -0.006(2)
C4 0.053(3) 0.033(2) 0.049(3) 0.000 0.000 -0.0131(19)
C5 0.039(2) 0.031(2) 0.0311(18) 0.000 0.000 -0.0046(16)
C6 0.0307(18) 0.0276(18) 0.0208(16) 0.000 0.000 0.0003(14)
C7 0.0259(17) 0.0254(17) 0.0208(15) 0.000 0.000 0.0020(13)
C8 0.0261(17) 0.0237(18) 0.0273(17) 0.000 0.000 0.0004(14)
C9 0.0262(18) 0.034(2) 0.0279(17) 0.000 0.000 0.0020(15)
C10 0.026(2) 0.048(3) 0.094(4) 0.000 0.000 -0.007(2)
C11 0.042(3) 0.040(3) 0.071(4) 0.000 0.000 0.019(2)
C111 0.0251(12) 0.0347(14) 0.0306(13) -0.0006(10) -0.0027(10) -0.0008(10)
C112 0.0376(16) 0.069(2) 0.0346(15) -0.0069(14) 0.0024(12) -0.0171(15)
C113 0.0443(19) 0.100(3) 0.053(2) -0.012(2) 0.0076(16) -0.037(2)
C114 0.0411(18) 0.078(2) 0.055(2) -0.0181(18) -0.0051(15) -0.0255(17)
C115 0.0425(17) 0.064(2) 0.0370(16) -0.0147(14) -0.0038(13) -0.0066(15)
C116 0.0304(14) 0.0533(18) 0.0316(14) -0.0041(12) 0.0004(11) -0.0046(12)
C121 0.0297(13) 0.0337(14) 0.0254(12) 0.0016(10) 0.0016(10) 0.0023(10)
C122 0.0409(15) 0.0357(15) 0.0341(14) 0.0016(11) -0.0054(12) -0.0025(12)
C123 0.0542(18) 0.0367(16) 0.0401(15) -0.0013(12) 0.0017(14) -0.0063(14)
C124 0.065(2) 0.0332(16) 0.0368(15) 0.0064(12) 0.0083(14) 0.0047(14)
C125 0.0593(19) 0.0461(17) 0.0310(15) 0.0079(13) -0.0042(14) 0.0110(15)
C126 0.0382(15) 0.0419(16) 0.0298(13) 0.0003(11) -0.0043(11) 0.0038(12)
C131 0.0223(12) 0.0385(14) 0.0225(11) -0.0019(10) 0.0002(9) 0.0002(10)
C132 0.0300(13) 0.0403(15) 0.0267(12) -0.0027(11) 0.0020(10) -0.0009(11)
C133 0.0396(16) 0.0435(16) 0.0386(15) -0.0061(13) -0.0008(12) 0.0063(13)
C134 0.0306(15) 0.066(2) 0.063(2) -0.0151(17) 0.0077(14) 0.0093(15)
C135 0.0295(15) 0.065(2) 0.075(2) -0.0077(18) 0.0176(16) -0.0066(15)
C136 0.0323(15) 0.0435(17) 0.0462(16) -0.0019(13) 0.0078(13) -0.0047(12)
O 0.0227(13) 0.0429(17) 0.0641(19) 0.000 0.000 0.0039(12)
N 0.0326(16) 0.0303(17) 0.0304(15) 0.000 0.000 0.0108(13)
Pd 0.01866(15) 0.02426(15) 0.02237(14) 0.000 0.000 0.00074(10)
P1 0.0212(3) 0.0301(3) 0.0232(3) 0.0006(2) -0.0004(2) -0.0004(2)
Cl 0.0241(4) 0.0348(5) 0.0439(5) 0.000 0.000 0.0065(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
C21 Cl2A 1.674(11) . ?
C21 Cl1A 1.719(9) . ?
C21 Cl1B 1.747(10) . ?
C21 Cl2B 1.816(10) . ?
C21 H21A 0.95(5) . ?
C21 H21B 1.13(7) . ?
B1 F2 1.346(3) . ?
B1 F1 1.352(2) . ?
B1 F3 1.353(3) 6_556 ?
B1 F3 1.353(3) . ?
C1 N 1.384(5) . ?
C1 C6 1.411(5) . ?
C1 C2 1.412(5) . ?
C2 C3 1.360(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.408(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.430(5) . ?
C7 C8 1.374(5) . ?
C7 Pd 1.986(3) . ?
C8 C9 1.400(5) . ?
C8 H8 0.9500 . ?
C9 O 1.322(4) . ?
C9 N 1.349(5) . ?
C10 O 1.455(6) . ?
C10 H10A 0.87(6) . ?
C10 H10B 0.97(4) . ?
C11 N 1.484(5) . ?
C11 H11A 0.92(6) . ?
C11 H11B 0.87(4) . ?
C111 C112 1.386(4) . ?
C111 C116 1.391(4) . ?
C111 P1 1.819(3) . ?
C112 C113 1.393(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.371(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.381(5) . ?
C114 H114 0.9500 . ?
C115 C116 1.383(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.390(4) . ?
C121 C122 1.393(4) . ?
C121 P1 1.817(3) . ?
C122 C123 1.385(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.383(4) . ?
C123 H123 0.9500 . ?
C124 C125 1.376(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.389(4) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.390(4) . ?
C131 C132 1.396(4) . ?
C131 P1 1.826(2) . ?
C132 C133 1.385(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.377(5) . ?
C133 H133 0.9500 . ?
C134 C135 1.374(5) . ?
C134 H134 0.9500 . ?
C135 C136 1.387(4) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
Pd P1 2.3354(6) . ?
Pd P1 2.3354(6) 6_556 ?
Pd Cl 2.3800(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
Cl2A C21 Cl1A 116.6(6) . . ?
Cl2A C21 Cl1B 108.7(8) . . ?
Cl1A C21 Cl1B 14.6(9) . . ?
Cl2A C21 Cl2B 11.1(6) . . ?
Cl1A C21 Cl2B 110.7(5) . . ?
Cl1B C21 Cl2B 105.2(6) . . ?
Cl2A C21 H21A 100(3) . . ?
Cl1A C21 H21A 113(3) . . ?
Cl1B C21 H21A 104(3) . . ?
Cl2B C21 H21A 111(3) . . ?
Cl2A C21 H21B 116(3) . . ?
Cl1A C21 H21B 101(3) . . ?
Cl1B C21 H21B 115(3) . . ?
Cl2B C21 H21B 110(3) . . ?
H21A C21 H21B 111(4) . . ?
F2 B1 F1 115.86(19) . . ?
F2 B1 F3 110.30(17) . 6_556 ?
F1 B1 F3 110.38(17) . 6_556 ?
F2 B1 F3 110.30(17) . . ?
F1 B1 F3 110.38(17) . . ?
F3 B1 F3 98.2(4) 6_556 . ?
N C1 C6 119.3(3) . . ?
N C1 C2 120.9(4) . . ?
C6 C1 C2 119.8(4) . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 122.2(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 118.5(3) . . ?
C1 C6 C7 119.8(3) . . ?
C5 C6 C7 121.7(3) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 Pd 121.4(3) . . ?
C6 C7 Pd 120.4(3) . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
O C9 N 114.1(3) . . ?
O C9 C8 124.8(3) . . ?
N C9 C8 121.1(3) . . ?
O C10 H10A 105(4) . . ?
O C10 H10B 115(3) . . ?
H10A C10 H10B 110(3) . . ?
N C11 H11A 111(3) . . ?
N C11 H11B 104(3) . . ?
H11A C11 H11B 117(3) . . ?
C112 C111 C116 119.2(2) . . ?
C112 C111 P1 120.3(2) . . ?
C116 C111 P1 120.3(2) . . ?
C111 C112 C113 120.0(3) . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
C114 C113 C112 120.3(3) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C113 C114 C115 120.2(3) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 H114 119.9 . . ?
C114 C115 C116 120.0(3) . . ?
C114 C115 H115 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 C111 120.4(3) . . ?
C115 C116 H116 119.8 . . ?
C111 C116 H116 119.8 . . ?
C126 C121 C122 118.9(3) . . ?
C126 C121 P1 123.8(2) . . ?
C122 C121 P1 117.3(2) . . ?
C123 C122 C121 121.0(3) . . ?
C123 C122 H122 119.5 . . ?
C121 C122 H122 119.5 . . ?
C124 C123 C122 119.4(3) . . ?
C124 C123 H123 120.3 . . ?
C122 C123 H123 120.3 . . ?
C125 C124 C123 120.1(3) . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C124 C125 C126 120.7(3) . . ?
C124 C125 H125 119.6 . . ?
C126 C125 H125 119.6 . . ?
C125 C126 C121 119.8(3) . . ?
C125 C126 H126 120.1 . . ?
C121 C126 H126 120.1 . . ?
C136 C131 C132 118.3(2) . . ?
C136 C131 P1 123.4(2) . . ?
C132 C131 P1 118.03(19) . . ?
C133 C132 C131 121.0(3) . . ?
C133 C132 H132 119.5 . . ?
C131 C132 H132 119.5 . . ?
C134 C133 C132 119.8(3) . . ?
C134 C133 H133 120.1 . . ?
C132 C133 H133 120.1 . . ?
C135 C134 C133 120.0(3) . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C135 C136 120.6(3) . . ?
C134 C135 H135 119.7 . . ?
C136 C135 H135 119.7 . . ?
C135 C136 C131 120.3(3) . . ?
C135 C136 H136 119.9 . . ?
C131 C136 H136 119.9 . . ?
C9 O C10 117.5(3) . . ?
C9 N C1 120.8(3) . . ?
C9 N C11 119.7(4) . . ?
C1 N C11 119.5(4) . . ?
C7 Pd P1 89.204(19) . . ?
C7 Pd P1 89.204(19) . 6_556 ?
P1 Pd P1 178.18(3) . 6_556 ?
C7 Pd Cl 179.03(10) . . ?
P1 Pd Cl 90.803(19) . . ?
P1 Pd Cl 90.803(19) 6_556 . ?
C121 P1 C111 108.86(12) . . ?
C121 P1 C131 104.58(12) . . ?
C111 P1 C131 101.79(12) . . ?
C121 P1 Pd 110.77(9) . . ?
C111 P1 Pd 114.51(9) . . ?
C131 P1 Pd 115.51(8) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.084