# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Akiko Inagaki'
_publ_contact_author_address     
;
Akiko Inagaki
Chemical Resources Laboratory
Tokyo Institute of Technology
R1-27, 4259 Nagatsuta, Midori-ku, Yokohama
226-8503 Japan
;
_publ_contact_author_phone       '+81 45 924 5229'
_publ_contact_author_fax         '+81 45 924 5230'
_publ_contact_author_email       'akiko inagaki@res.titech.ac.jp'

_publ_section_title              
;
Highly Selective Photo-catalytic Dimerization of alpha-Methylstyrene by
Novel Palladium Complex with Photosensitizing Ruthenium(II) Polypyridyl Moiety
;

_publ_section_abstract           
;
A novel dinuclear complex containing the photo-sensitizing Ru unit and a
Pd center is effective toward selective catalytic dimerization of
?-methylstyrene leading to 2,4-diphenyl-4-methyl-1-pentene under visible-light
irradiated condition.
;
loop_
_publ_author_name
'Akiko Inagaki'
'Munetaka Akita'
'Shinichi Edure'
'Shinichi Yatsuda'

data_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 275767'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H37 B2 F14 N12 P Pd Ru'
_chemical_formula_weight         1175.85

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'
Ru Ru -1.2594 0.8363 '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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.147(11)
_cell_length_b                   12.263(11)
_cell_length_c                   16.624(16)
_cell_angle_alpha                88.05(4)
_cell_angle_beta                 71.97(4)
_cell_angle_gamma                89.15(4)
_cell_volume                     2353(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prisimatic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6554
_exptl_absorpt_correction_T_max  1.3802
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode X-ray generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.00
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.000
_diffrn_reflns_number            16991
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_av_sigmaI/netI    0.1875
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9578
_reflns_number_gt                3410
_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  'SHELXL-97/2 (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^)+(0.1035P)^2^+0.0000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9577
_refine_ls_number_parameters     593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1953
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.2254
_refine_ls_wR_factor_gt          0.1798
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_restrained_S_all      0.840
_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 0.31849(7) 0.61462(7) 0.05927(5) 0.0619(3) Uani 1 1 d . . .
Ru1 Ru 0.22836(7) 0.25390(7) 0.28743(5) 0.0556(3) Uani 1 1 d . . .
P1 P 0.6923(3) 0.2685(3) 0.3549(3) 0.0917(12) Uani 1 1 d . . .
F1 F 0.8017(7) 0.1987(8) 0.3056(7) 0.145(4) Uani 1 1 d . . .
F2 F 0.5800(10) 0.3351(10) 0.3950(9) 0.190(5) Uani 1 1 d . . .
F3 F 0.6137(9) 0.1982(9) 0.3176(8) 0.162(4) Uani 1 1 d . . .
F4 F 0.7182(9) 0.3442(10) 0.2772(8) 0.194(6) Uani 1 1 d . . .
F5 F 0.7759(11) 0.3320(11) 0.3864(8) 0.194(5) Uani 1 1 d . . .
F6 F 0.6650(10) 0.1842(13) 0.4263(8) 0.228(7) Uani 1 1 d . . .
B1 B 0.2733(16) 0.6915(14) 0.2977(9) 0.088(5) Uani 1 1 d . . .
F11 F 0.2056(7) 0.6111(6) 0.2852(5) 0.094(2) Uani 1 1 d . A .
F12 F 0.3772(12) 0.7155(9) 0.2358(8) 0.092(4) Uiso 0.667(16) 1 d P A 1
F13 F 0.2891(12) 0.6902(11) 0.3743(9) 0.107(5) Uiso 0.667(16) 1 d P A 1
F14 F 0.2013(11) 0.7958(10) 0.3025(8) 0.104(5) Uiso 0.667(16) 1 d P A 1
F12A F 0.376(3) 0.619(2) 0.310(2) 0.139(13) Uiso 0.333(16) 1 d P A 2
F13B F 0.241(3) 0.750(2) 0.362(2) 0.122(11) Uiso 0.333(16) 1 d P A 2
F14B F 0.330(2) 0.7396(19) 0.2198(16) 0.091(8) Uiso 0.333(16) 1 d P A 2
B2 B 0.8071(11) 0.6639(10) 0.0862(9) 0.054(3) Uiso 1 1 d . . .
F21 F 0.9216(11) 0.6570(9) 0.0306(8) 0.095(4) Uiso 0.627(13) 1 d P B 3
F22 F 0.817(2) 0.7666(18) 0.0863(15) 0.191(9) Uiso 0.627(13) 1 d P B 3
F23 F 0.7397(10) 0.6523(9) 0.0232(7) 0.069(3) Uiso 0.627(13) 1 d P B 3
F24 F 0.7847(14) 0.5819(14) 0.1365(12) 0.132(6) Uiso 0.627(13) 1 d P B 3
F21A F 0.8065(16) 0.5316(15) 0.0955(13) 0.077(6) Uiso 0.373(13) 1 d P B 4
F22A F 0.706(3) 0.702(2) 0.1403(18) 0.139(10) Uiso 0.373(13) 1 d P B 4
F23A F 0.854(3) 0.682(3) 0.149(2) 0.177(14) Uiso 0.373(13) 1 d P B 4
F24A F 0.794(6) 0.650(5) 0.028(4) 0.29(3) Uiso 0.373(13) 1 d P B 4
N1 N 0.1734(8) 0.3400(7) 0.3996(5) 0.062(2) Uani 1 1 d . . .
N2 N 0.0828(7) 0.1664(7) 0.3562(6) 0.060(2) Uani 1 1 d . . .
N3 N 0.3239(7) 0.1402(7) 0.3338(6) 0.063(2) Uani 1 1 d . . .
N4 N 0.2778(8) 0.1484(6) 0.1883(5) 0.060(2) Uani 1 1 d . . .
N5 N 0.3603(7) 0.3591(7) 0.2234(5) 0.056(2) Uani 1 1 d . . .
N6 N 0.3984(7) 0.5142(7) 0.1254(5) 0.058(2) Uani 1 1 d . . .
N7 N 0.1412(7) 0.3599(7) 0.2282(5) 0.056(2) Uani 1 1 d . . .
N8 N 0.1748(8) 0.5072(7) 0.1255(5) 0.060(2) Uani 1 1 d . . .
N9 N 0.2324(9) 0.7084(8) -0.0017(6) 0.077(3) Uani 1 1 d . . .
N10 N 0.0268(15) 0.9570(14) 0.1380(11) 0.136(6) Uani 1 1 d . . .
N12 N 0.6211(13) 0.0769(13) 0.1388(9) 0.126(5) Uani 1 1 d . . .
C1 C 0.2219(11) 0.4274(10) 0.4199(8) 0.074(3) Uani 1 1 d . . .
H1 H 0.2867 0.4570 0.3796 0.050 Uiso 1 1 calc . . .
C2 C 0.1820(14) 0.4763(9) 0.4967(9) 0.084(4) Uani 1 1 d . . .
H2 H 0.2180 0.5381 0.5073 0.050 Uiso 1 1 calc . . .
C3 C 0.0893(15) 0.4328(13) 0.5566(8) 0.097(5) Uani 1 1 d . . .
H3 H 0.0617 0.4631 0.6096 0.050 Uiso 1 1 calc . . .
C4 C 0.0368(12) 0.3432(12) 0.5376(8) 0.082(4) Uani 1 1 d . . .
H4 H -0.0269 0.3128 0.5784 0.050 Uiso 1 1 calc . . .
C5 C 0.0755(9) 0.2983(9) 0.4612(7) 0.061(3) Uani 1 1 d . . .
C6 C 0.0275(9) 0.2004(9) 0.4347(7) 0.060(3) Uani 1 1 d . . .
C7 C -0.0704(11) 0.1459(11) 0.4841(8) 0.080(4) Uani 1 1 d . . .
H7 H -0.1101 0.1706 0.5376 0.050 Uiso 1 1 calc . . .
C8 C -0.1085(11) 0.0574(12) 0.4550(11) 0.094(5) Uani 1 1 d . . .
H8 H -0.1741 0.0214 0.4889 0.050 Uiso 1 1 calc . . .
C9 C -0.0528(11) 0.0202(10) 0.3772(9) 0.078(4) Uani 1 1 d . . .
H9 H -0.0785 -0.0414 0.3572 0.050 Uiso 1 1 calc . . .
C10 C 0.0436(11) 0.0771(11) 0.3284(8) 0.076(3) Uani 1 1 d . . .
H10 H 0.0829 0.0530 0.2746 0.050 Uiso 1 1 calc . . .
C11 C 0.3461(10) 0.1425(10) 0.4079(7) 0.066(3) Uani 1 1 d . . .
H11 H 0.3279 0.2052 0.4394 0.050 Uiso 1 1 calc . . .
C12 C 0.3953(11) 0.0541(11) 0.4395(8) 0.077(4) Uani 1 1 d . . .
H12 H 0.4130 0.0589 0.4898 0.050 Uiso 1 1 calc . . .
C13 C 0.4170(10) -0.0390(10) 0.3953(8) 0.074(3) Uani 1 1 d . . .
H13 H 0.4428 -0.1011 0.4178 0.050 Uiso 1 1 calc . . .
C14 C 0.4007(10) -0.0415(9) 0.3176(8) 0.071(3) Uani 1 1 d . . .
H14 H 0.4221 -0.1033 0.2854 0.050 Uiso 1 1 calc . . .
C15 C 0.3521(9) 0.0485(9) 0.2860(7) 0.060(3) Uani 1 1 d . . .
C16 C 0.3323(9) 0.0531(9) 0.2030(7) 0.064(3) Uani 1 1 d . . .
C17 C 0.3651(11) -0.0264(9) 0.1431(8) 0.082(4) Uani 1 1 d . . .
H17 H 0.3996 -0.0904 0.1553 0.050 Uiso 1 1 calc . . .
C18 C 0.3470(12) -0.0117(10) 0.0646(8) 0.078(3) Uani 1 1 d . . .
H18 H 0.3676 -0.0652 0.0243 0.050 Uiso 1 1 calc . . .
C19 C 0.2976(11) 0.0850(10) 0.0494(7) 0.074(3) Uani 1 1 d . . .
H19 H 0.2865 0.0992 -0.0028 0.050 Uiso 1 1 calc . . .
C20 C 0.2648(10) 0.1606(9) 0.1115(7) 0.067(3) Uani 1 1 d . . .
H20 H 0.2309 0.2250 0.0992 0.050 Uiso 1 1 calc . . .
C21 C 0.0268(9) 0.3615(8) 0.2331(7) 0.060(3) Uani 1 1 d . . .
H21 H -0.0242 0.3133 0.2703 0.050 Uiso 1 1 calc . . .
C22 C -0.0130(10) 0.4328(10) 0.1843(8) 0.078(4) Uani 1 1 d . . .
H22 H -0.0907 0.4331 0.1872 0.050 Uiso 1 1 calc . . .
C23 C 0.0629(10) 0.5047(10) 0.1304(8) 0.071(3) Uani 1 1 d . . .
H23 H 0.0357 0.5530 0.0965 0.050 Uiso 1 1 calc . . .
C24 C 0.2073(9) 0.4357(8) 0.1763(6) 0.052(2) Uani 1 1 d . . .
C25 C 0.3305(9) 0.4345(8) 0.1732(6) 0.054(3) Uani 1 1 d . . .
C26 C 0.4719(10) 0.3631(9) 0.2234(7) 0.066(3) Uani 1 1 d . . .
H26 H 0.4974 0.3119 0.2563 0.050 Uiso 1 1 calc . . .
C27 C 0.5468(10) 0.4383(10) 0.1777(8) 0.071(3) Uani 1 1 d . . .
H27 H 0.6230 0.4383 0.1784 0.050 Uiso 1 1 calc . . .
C28 C 0.5096(10) 0.5152(9) 0.1297(8) 0.070(3) Uani 1 1 d . . .
H28 H 0.5606 0.5689 0.0996 0.050 Uiso 1 1 calc . . .
C29 C 0.4591(11) 0.7083(9) 0.0070(8) 0.074(3) Uani 1 1 d . . .
H29A H 0.5222 0.6813 0.0254 0.050 Uiso 1 1 calc . . .
H29B H 0.4418 0.7822 0.0242 0.050 Uiso 1 1 calc . . .
H29C H 0.4802 0.7059 -0.0536 0.050 Uiso 1 1 calc . . .
C30 C 0.1789(12) 0.7571(11) -0.0329(8) 0.082(4) Uani 1 1 d . . .
C31 C 0.1061(13) 0.8250(13) -0.0736(10) 0.110(5) Uani 1 1 d . . .
H31A H 0.0340 0.8426 -0.0319 0.050 Uiso 1 1 calc . . .
H31B H 0.0912 0.7848 -0.1177 0.050 Uiso 1 1 calc . . .
H31C H 0.1463 0.8911 -0.0973 0.050 Uiso 1 1 calc . . .
C32 C 0.0229(14) 0.8794(16) 0.1720(12) 0.108(5) Uani 1 1 d . . .
C33 C 0.016(2) 0.7750(17) 0.2151(14) 0.189(11) Uani 1 1 d . . .
H33A H -0.0397 0.7788 0.2705 0.050 Uiso 1 1 calc . . .
H33B H 0.0902 0.7553 0.2201 0.050 Uiso 1 1 calc . . .
H33C H -0.0083 0.7210 0.1836 0.050 Uiso 1 1 calc . . .
N13 N 0.7200(16) 0.7740(13) 0.3893(9) 0.139(6) Uani 1 1 d . . .
C34 C 0.6601(18) 0.7119(16) 0.3813(13) 0.121(6) Uiso 1 1 d . . .
C35 C 0.587(2) 0.6311(19) 0.3714(15) 0.178(9) Uiso 1 1 d . . .
H35A H 0.5215 0.6643 0.3590 0.050 Uiso 1 1 calc . . .
H35B H 0.5602 0.5874 0.4227 0.050 Uiso 1 1 calc . . .
H35C H 0.6278 0.5857 0.3257 0.050 Uiso 1 1 calc . . .
C36 C 0.6567(14) 0.0271(14) 0.1800(10) 0.100(5) Uani 1 1 d . . .
C37 C 0.7124(14) -0.0386(13) 0.2332(12) 0.122(6) Uani 1 1 d . . .
H37A H 0.6993 -0.1147 0.2281 0.050 Uiso 1 1 calc . . .
H37B H 0.6800 -0.0189 0.2913 0.050 Uiso 1 1 calc . . .
H37C H 0.7942 -0.0247 0.2148 0.050 Uiso 1 1 calc . . .

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 0.0574(6) 0.0652(5) 0.0518(6) 0.0061(4) -0.0010(4) 0.0003(5)
Ru1 0.0511(6) 0.0617(5) 0.0448(5) 0.0037(4) -0.0019(4) -0.0028(4)
P1 0.074(2) 0.104(3) 0.087(3) 0.016(2) -0.013(2) -0.006(2)
F1 0.077(6) 0.162(8) 0.168(10) 0.021(8) -0.001(6) 0.009(6)
F2 0.130(9) 0.181(10) 0.207(12) -0.041(9) 0.026(8) 0.051(8)
F3 0.116(8) 0.158(9) 0.220(13) 0.009(9) -0.060(9) -0.036(7)
F4 0.108(8) 0.233(11) 0.219(12) 0.142(10) -0.035(8) 0.002(8)
F5 0.170(11) 0.242(13) 0.189(12) -0.081(10) -0.073(10) -0.066(10)
F6 0.140(10) 0.357(18) 0.156(11) 0.157(12) -0.016(8) -0.018(11)
B1 0.108(13) 0.097(11) 0.045(8) -0.018(8) -0.001(8) -0.026(11)
F11 0.114(6) 0.082(5) 0.083(5) -0.014(4) -0.024(5) 0.002(4)
N1 0.075(6) 0.064(5) 0.047(5) 0.009(5) -0.018(5) 0.002(5)
N2 0.044(5) 0.068(6) 0.062(6) 0.013(5) -0.010(4) -0.001(5)
N3 0.051(5) 0.077(6) 0.047(5) 0.005(5) 0.005(4) -0.011(5)
N4 0.070(6) 0.056(5) 0.047(5) 0.005(4) -0.008(4) 0.000(5)
N5 0.056(6) 0.064(5) 0.040(5) -0.004(4) -0.001(4) -0.002(5)
N6 0.050(5) 0.064(5) 0.051(5) -0.003(4) -0.003(4) -0.003(4)
N7 0.051(5) 0.068(5) 0.041(5) 0.001(4) 0.000(4) -0.007(4)
N8 0.053(5) 0.058(5) 0.054(6) 0.012(4) 0.002(4) 0.012(4)
N9 0.078(7) 0.076(6) 0.075(7) 0.028(6) -0.023(6) -0.010(6)
N10 0.135(13) 0.146(13) 0.137(14) 0.023(11) -0.059(11) -0.005(12)
N12 0.127(12) 0.168(14) 0.077(10) 0.041(9) -0.025(8) -0.055(11)
C1 0.078(8) 0.076(8) 0.067(8) 0.000(7) -0.023(7) 0.017(7)
C2 0.131(12) 0.066(7) 0.061(8) -0.021(7) -0.038(9) 0.010(8)
C3 0.124(13) 0.114(11) 0.045(8) -0.006(8) -0.017(8) 0.040(10)
C4 0.081(9) 0.096(9) 0.060(8) -0.004(7) -0.011(7) 0.013(8)
C5 0.049(6) 0.066(6) 0.057(7) 0.002(6) 0.000(5) 0.009(5)
C6 0.055(6) 0.069(7) 0.048(7) 0.008(5) -0.005(5) 0.012(6)
C7 0.062(8) 0.083(8) 0.067(8) 0.010(7) 0.018(6) 0.008(7)
C8 0.048(7) 0.093(9) 0.112(12) 0.041(9) 0.011(7) -0.014(7)
C9 0.062(8) 0.078(8) 0.091(10) 0.005(8) -0.018(7) -0.017(7)
C10 0.067(8) 0.091(9) 0.066(8) 0.002(7) -0.015(7) -0.012(7)
C11 0.065(7) 0.083(8) 0.036(6) 0.001(5) 0.003(5) -0.005(6)
C12 0.072(8) 0.087(8) 0.060(8) 0.023(7) -0.004(6) -0.008(7)
C13 0.062(7) 0.087(8) 0.066(8) 0.013(7) -0.011(6) 0.007(7)
C14 0.070(8) 0.069(7) 0.061(8) 0.008(6) -0.001(6) 0.005(6)
C15 0.057(6) 0.066(6) 0.049(6) 0.003(5) -0.004(5) -0.007(6)
C16 0.059(7) 0.074(7) 0.052(7) 0.004(6) -0.007(5) -0.003(6)
C17 0.091(9) 0.068(7) 0.075(9) -0.019(7) -0.007(7) 0.016(7)
C18 0.095(10) 0.075(8) 0.059(8) -0.014(6) -0.014(7) -0.001(7)
C19 0.091(9) 0.076(7) 0.045(7) 0.013(6) -0.011(6) -0.018(7)
C20 0.073(8) 0.074(7) 0.048(7) 0.006(6) -0.009(6) -0.004(6)
C21 0.057(7) 0.060(6) 0.055(7) 0.017(5) -0.008(5) -0.004(5)
C22 0.053(7) 0.082(8) 0.077(9) 0.017(7) 0.012(6) -0.008(6)
C23 0.056(7) 0.080(8) 0.072(8) -0.003(7) -0.014(6) 0.019(6)
C24 0.048(6) 0.055(6) 0.046(6) -0.004(5) -0.003(5) 0.004(5)
C25 0.047(6) 0.056(6) 0.050(6) -0.005(5) 0.001(5) -0.008(5)
C26 0.054(7) 0.070(7) 0.064(7) 0.020(6) -0.007(6) 0.006(6)
C27 0.065(8) 0.080(8) 0.064(8) 0.003(6) -0.014(6) -0.009(7)
C28 0.063(8) 0.066(7) 0.066(8) -0.001(6) 0.003(6) 0.001(6)
C29 0.077(8) 0.065(7) 0.068(8) 0.009(6) -0.005(7) -0.002(6)
C30 0.072(9) 0.096(9) 0.065(8) 0.021(7) -0.004(7) -0.007(8)
C31 0.090(11) 0.131(12) 0.099(12) 0.034(10) -0.016(9) -0.023(10)
C32 0.083(11) 0.124(14) 0.103(14) -0.021(11) -0.009(10) 0.035(11)
C33 0.28(3) 0.132(16) 0.133(18) -0.025(14) -0.04(2) 0.063(19)
N13 0.182(16) 0.157(13) 0.085(10) 0.012(10) -0.051(10) 0.003(13)
C36 0.093(12) 0.112(12) 0.067(10) 0.013(9) 0.013(8) -0.024(10)
C37 0.098(12) 0.114(12) 0.122(14) 0.002(11) 0.010(10) 0.017(10)

_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 N9 1.996(10) . ?
Pd1 C29 2.016(12) . ?
Pd1 N6 2.049(9) . ?
Pd1 N8 2.185(9) . ?
Ru1 N4 2.064(9) . ?
Ru1 N5 2.069(8) . ?
Ru1 N7 2.073(9) . ?
Ru1 N2 2.075(9) . ?
Ru1 N3 2.077(9) . ?
Ru1 N1 2.092(9) . ?
P1 F6 1.507(11) . ?
P1 F5 1.514(10) . ?
P1 F4 1.518(10) . ?
P1 F2 1.553(10) . ?
P1 F3 1.571(11) . ?
P1 F1 1.585(10) . ?
B1 F13B 1.27(3) . ?
B1 F13 1.35(2) . ?
B1 F11 1.355(17) . ?
B1 F14B 1.38(3) . ?
B1 F12 1.387(19) . ?
B1 F14 1.53(2) . ?
B1 F12A 1.58(3) . ?
B2 F24A 1.05(6) . ?
B2 F24 1.263(18) . ?
B2 F22 1.27(2) . ?
B2 F22A 1.36(3) . ?
B2 F23A 1.36(3) . ?
B2 F21 1.415(17) . ?
B2 F23 1.527(19) . ?
B2 F21A 1.62(2) . ?
N1 C1 1.333(14) . ?
N1 C5 1.398(13) . ?
N2 C6 1.347(13) . ?
N2 C10 1.351(14) . ?
N3 C11 1.342(13) . ?
N3 C15 1.376(13) . ?
N4 C20 1.338(13) . ?
N4 C16 1.386(13) . ?
N5 C25 1.345(12) . ?
N5 C26 1.356(13) . ?
N6 C25 1.354(12) . ?
N6 C28 1.375(14) . ?
N7 C24 1.339(12) . ?
N7 C21 1.366(13) . ?
N8 C24 1.335(12) . ?
N8 C23 1.337(13) . ?
N9 C30 1.106(14) . ?
N10 C32 1.083(19) . ?
N12 C36 1.085(18) . ?
C1 C2 1.373(16) . ?
C2 C3 1.35(2) . ?
C3 C4 1.372(19) . ?
C4 C5 1.344(16) . ?
C5 C6 1.480(15) . ?
C6 C7 1.384(15) . ?
C7 C8 1.347(19) . ?
C8 C9 1.351(19) . ?
C9 C10 1.384(16) . ?
C11 C12 1.394(16) . ?
C12 C13 1.357(17) . ?
C13 C14 1.366(16) . ?
C14 C15 1.406(14) . ?
C15 C16 1.471(15) . ?
C16 C17 1.382(15) . ?
C17 C18 1.394(17) . ?
C18 C19 1.371(16) . ?
C19 C20 1.372(16) . ?
C21 C22 1.356(14) . ?
C22 C23 1.374(15) . ?
C24 C25 1.482(13) . ?
C26 C27 1.344(15) . ?
C27 C28 1.374(15) . ?
C30 C31 1.499(19) . ?
C32 C33 1.44(2) . ?
N13 C34 1.10(2) . ?
C34 C35 1.39(2) . ?
C36 C37 1.48(2) . ?

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
N9 Pd1 C29 88.6(4) . . ?
N9 Pd1 N6 176.8(4) . . ?
C29 Pd1 N6 94.5(4) . . ?
N9 Pd1 N8 97.1(4) . . ?
C29 Pd1 N8 174.1(4) . . ?
N6 Pd1 N8 79.8(3) . . ?
N4 Ru1 N5 90.2(3) . . ?
N4 Ru1 N7 94.5(3) . . ?
N5 Ru1 N7 79.1(3) . . ?
N4 Ru1 N2 95.5(4) . . ?
N5 Ru1 N2 172.6(3) . . ?
N7 Ru1 N2 95.6(3) . . ?
N4 Ru1 N3 79.4(4) . . ?
N5 Ru1 N3 99.1(3) . . ?
N7 Ru1 N3 173.7(3) . . ?
N2 Ru1 N3 86.7(3) . . ?
N4 Ru1 N1 171.5(3) . . ?
N5 Ru1 N1 96.5(3) . . ?
N7 Ru1 N1 91.9(3) . . ?
N2 Ru1 N1 78.3(4) . . ?
N3 Ru1 N1 94.3(3) . . ?
F6 P1 F5 95.2(8) . . ?
F6 P1 F4 174.1(9) . . ?
F5 P1 F4 89.7(7) . . ?
F6 P1 F2 93.5(8) . . ?
F5 P1 F2 99.4(8) . . ?
F4 P1 F2 88.8(7) . . ?
F6 P1 F3 85.4(7) . . ?
F5 P1 F3 175.7(7) . . ?
F4 P1 F3 89.5(7) . . ?
F2 P1 F3 84.8(7) . . ?
F6 P1 F1 89.5(7) . . ?
F5 P1 F1 85.8(7) . . ?
F4 P1 F1 87.7(6) . . ?
F2 P1 F1 173.8(8) . . ?
F3 P1 F1 90.0(6) . . ?
F13B B1 F13 44.4(14) . . ?
F13B B1 F11 121.6(19) . . ?
F13 B1 F11 115.6(13) . . ?
F13B B1 F14B 119(2) . . ?
F13 B1 F14B 134.6(19) . . ?
F11 B1 F14B 107.8(15) . . ?
F13B B1 F12 118.8(19) . . ?
F13 B1 F12 109.5(16) . . ?
F11 B1 F12 119.5(13) . . ?
F14B B1 F12 31.7(11) . . ?
F13B B1 F14 55.9(16) . . ?
F13 B1 F14 100.2(13) . . ?
F11 B1 F14 105.0(13) . . ?
F14B B1 F14 80.0(15) . . ?
F12 B1 F14 104.3(13) . . ?
F13B B1 F12A 105(2) . . ?
F13 B1 F12A 62.6(15) . . ?
F11 B1 F12A 99.1(16) . . ?
F14B B1 F12A 99(2) . . ?
F12 B1 F12A 68.4(15) . . ?
F14 B1 F12A 155.0(17) . . ?
F24A B2 F24 113(4) . . ?
F24A B2 F22 104(4) . . ?
F24 B2 F22 140.7(19) . . ?
F24A B2 F22A 108(4) . . ?
F24 B2 F22A 82.6(16) . . ?
F22 B2 F22A 73.5(15) . . ?
F24A B2 F23A 165(4) . . ?
F24 B2 F23A 72.5(17) . . ?
F22 B2 F23A 75.0(17) . . ?
F22A B2 F23A 85.6(19) . . ?
F24A B2 F21 78(4) . . ?
F24 B2 F21 110.3(13) . . ?
F22 B2 F21 89.5(14) . . ?
F22A B2 F21 162.9(16) . . ?
F23A B2 F21 87.6(17) . . ?
F24A B2 F23 22(4) . . ?
F24 B2 F23 107.8(13) . . ?
F22 B2 F23 101.3(14) . . ?
F22A B2 F23 86.2(14) . . ?
F23A B2 F23 171.7(18) . . ?
F21 B2 F23 99.8(11) . . ?
F24A B2 F21A 84(4) . . ?
F24 B2 F21A 33.9(10) . . ?
F22 B2 F21A 171.3(16) . . ?
F22A B2 F21A 108.1(16) . . ?
F23A B2 F21A 96.5(18) . . ?
F21 B2 F21A 88.3(11) . . ?
F23 B2 F21A 87.3(10) . . ?
C1 N1 C5 116.5(10) . . ?
C1 N1 Ru1 128.0(8) . . ?
C5 N1 Ru1 115.4(8) . . ?
C6 N2 C10 119.0(10) . . ?
C6 N2 Ru1 116.5(8) . . ?
C10 N2 Ru1 124.4(8) . . ?
C11 N3 C15 119.4(10) . . ?
C11 N3 Ru1 126.7(8) . . ?
C15 N3 Ru1 113.3(7) . . ?
C20 N4 C16 115.8(10) . . ?
C20 N4 Ru1 128.3(8) . . ?
C16 N4 Ru1 115.8(7) . . ?
C25 N5 C26 115.3(9) . . ?
C25 N5 Ru1 114.4(7) . . ?
C26 N5 Ru1 130.3(7) . . ?
C25 N6 C28 114.6(9) . . ?
C25 N6 Pd1 114.9(7) . . ?
C28 N6 Pd1 130.5(7) . . ?
C24 N7 C21 115.7(9) . . ?
C24 N7 Ru1 115.1(7) . . ?
C21 N7 Ru1 129.2(7) . . ?
C24 N8 C23 115.6(9) . . ?
C24 N8 Pd1 110.5(7) . . ?
C23 N8 Pd1 133.7(8) . . ?
C30 N9 Pd1 175.8(10) . . ?
N1 C1 C2 123.9(12) . . ?
C3 C2 C1 118.8(13) . . ?
C2 C3 C4 118.8(13) . . ?
C5 C4 C3 121.4(13) . . ?
C4 C5 N1 120.5(11) . . ?
C4 C5 C6 125.9(11) . . ?
N1 C5 C6 113.5(10) . . ?
N2 C6 C7 119.6(11) . . ?
N2 C6 C5 116.1(9) . . ?
C7 C6 C5 124.2(11) . . ?
C8 C7 C6 120.3(12) . . ?
C7 C8 C9 121.1(12) . . ?
C8 C9 C10 117.5(12) . . ?
N2 C10 C9 122.3(12) . . ?
N3 C11 C12 122.3(11) . . ?
C13 C12 C11 118.7(12) . . ?
C12 C13 C14 119.9(12) . . ?
C13 C14 C15 120.7(12) . . ?
N3 C15 C14 118.7(10) . . ?
N3 C15 C16 117.0(10) . . ?
C14 C15 C16 124.3(11) . . ?
C17 C16 N4 121.5(11) . . ?
C17 C16 C15 125.3(11) . . ?
N4 C16 C15 113.2(10) . . ?
C16 C17 C18 120.7(11) . . ?
C19 C18 C17 117.3(11) . . ?
C18 C19 C20 119.8(11) . . ?
N4 C20 C19 124.8(11) . . ?
C22 C21 N7 120.6(9) . . ?
C21 C22 C23 119.2(11) . . ?
N8 C23 C22 121.8(11) . . ?
N8 C24 N7 127.0(10) . . ?
N8 C24 C25 117.9(8) . . ?
N7 C24 C25 115.0(9) . . ?
N5 C25 N6 127.1(10) . . ?
N5 C25 C24 116.1(8) . . ?
N6 C25 C24 116.6(9) . . ?
C27 C26 N5 122.4(10) . . ?
C26 C27 C28 119.3(11) . . ?
C27 C28 N6 121.2(10) . . ?
N9 C30 C31 178.7(16) . . ?
N10 C32 C33 178(2) . . ?
N13 C34 C35 178(2) . . ?
N12 C36 C37 176.5(17) . . ?

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
N4 Ru1 N1 C1 136(2) . . . . ?
N5 Ru1 N1 C1 -6.0(9) . . . . ?
N7 Ru1 N1 C1 -85.3(9) . . . . ?
N2 Ru1 N1 C1 179.4(9) . . . . ?
N3 Ru1 N1 C1 93.7(9) . . . . ?
N4 Ru1 N1 C5 -42(3) . . . . ?
N5 Ru1 N1 C5 175.9(7) . . . . ?
N7 Ru1 N1 C5 96.6(7) . . . . ?
N2 Ru1 N1 C5 1.3(6) . . . . ?
N3 Ru1 N1 C5 -84.4(7) . . . . ?
N4 Ru1 N2 C6 172.4(7) . . . . ?
N5 Ru1 N2 C6 -48(3) . . . . ?
N7 Ru1 N2 C6 -92.5(7) . . . . ?
N3 Ru1 N2 C6 93.4(7) . . . . ?
N1 Ru1 N2 C6 -1.7(7) . . . . ?
N4 Ru1 N2 C10 -5.3(9) . . . . ?
N5 Ru1 N2 C10 134(3) . . . . ?
N7 Ru1 N2 C10 89.8(8) . . . . ?
N3 Ru1 N2 C10 -84.3(9) . . . . ?
N1 Ru1 N2 C10 -179.4(9) . . . . ?
N4 Ru1 N3 C11 178.4(9) . . . . ?
N5 Ru1 N3 C11 90.0(9) . . . . ?
N7 Ru1 N3 C11 164(3) . . . . ?
N2 Ru1 N3 C11 -85.4(9) . . . . ?
N1 Ru1 N3 C11 -7.3(9) . . . . ?
N4 Ru1 N3 C15 -10.5(7) . . . . ?
N5 Ru1 N3 C15 -98.9(7) . . . . ?
N7 Ru1 N3 C15 -25(3) . . . . ?
N2 Ru1 N3 C15 85.7(7) . . . . ?
N1 Ru1 N3 C15 163.7(7) . . . . ?
N5 Ru1 N4 C20 -72.3(10) . . . . ?
N7 Ru1 N4 C20 6.8(10) . . . . ?
N2 Ru1 N4 C20 102.8(9) . . . . ?
N3 Ru1 N4 C20 -171.6(10) . . . . ?
N1 Ru1 N4 C20 146(2) . . . . ?
N5 Ru1 N4 C16 107.2(7) . . . . ?
N7 Ru1 N4 C16 -173.7(7) . . . . ?
N2 Ru1 N4 C16 -77.7(7) . . . . ?
N3 Ru1 N4 C16 7.9(7) . . . . ?
N1 Ru1 N4 C16 -35(3) . . . . ?
N4 Ru1 N5 C25 90.1(7) . . . . ?
N7 Ru1 N5 C25 -4.5(7) . . . . ?
N2 Ru1 N5 C25 -49(3) . . . . ?
N3 Ru1 N5 C25 169.4(7) . . . . ?
N1 Ru1 N5 C25 -95.2(7) . . . . ?
N4 Ru1 N5 C26 -89.0(10) . . . . ?
N7 Ru1 N5 C26 176.4(10) . . . . ?
N2 Ru1 N5 C26 132(3) . . . . ?
N3 Ru1 N5 C26 -9.7(10) . . . . ?
N1 Ru1 N5 C26 85.7(10) . . . . ?
N9 Pd1 N6 C25 8(7) . . . . ?
C29 Pd1 N6 C25 179.4(8) . . . . ?
N8 Pd1 N6 C25 1.2(7) . . . . ?
N9 Pd1 N6 C28 -172(7) . . . . ?
C29 Pd1 N6 C28 0.1(10) . . . . ?
N8 Pd1 N6 C28 -178.1(10) . . . . ?
N4 Ru1 N7 C24 -85.3(7) . . . . ?
N5 Ru1 N7 C24 4.0(7) . . . . ?
N2 Ru1 N7 C24 178.7(7) . . . . ?
N3 Ru1 N7 C24 -71(3) . . . . ?
N1 Ru1 N7 C24 100.2(7) . . . . ?
N4 Ru1 N7 C21 92.9(9) . . . . ?
N5 Ru1 N7 C21 -177.8(10) . . . . ?
N2 Ru1 N7 C21 -3.1(10) . . . . ?
N3 Ru1 N7 C21 107(3) . . . . ?
N1 Ru1 N7 C21 -81.6(9) . . . . ?
N9 Pd1 N8 C24 -177.2(7) . . . . ?
C29 Pd1 N8 C24 -15(4) . . . . ?
N6 Pd1 N8 C24 2.4(7) . . . . ?
N9 Pd1 N8 C23 -3.7(11) . . . . ?
C29 Pd1 N8 C23 158(4) . . . . ?
N6 Pd1 N8 C23 175.9(11) . . . . ?
C29 Pd1 N9 C30 -173(17) . . . . ?
N6 Pd1 N9 C30 -1(21) . . . . ?
N8 Pd1 N9 C30 5(17) . . . . ?
C5 N1 C1 C2 0.7(15) . . . . ?
Ru1 N1 C1 C2 -177.4(8) . . . . ?
N1 C1 C2 C3 1.3(18) . . . . ?
C1 C2 C3 C4 -1.6(19) . . . . ?
C2 C3 C4 C5 -0.1(19) . . . . ?
C3 C4 C5 N1 2.2(17) . . . . ?
C3 C4 C5 C6 178.4(11) . . . . ?
C1 N1 C5 C4 -2.4(14) . . . . ?
Ru1 N1 C5 C4 175.9(8) . . . . ?
C1 N1 C5 C6 -179.1(8) . . . . ?
Ru1 N1 C5 C6 -0.8(10) . . . . ?
C10 N2 C6 C7 -2.3(14) . . . . ?
Ru1 N2 C6 C7 179.9(8) . . . . ?
C10 N2 C6 C5 179.6(9) . . . . ?
Ru1 N2 C6 C5 1.8(11) . . . . ?
C4 C5 C6 N2 -177.1(10) . . . . ?
N1 C5 C6 N2 -0.7(12) . . . . ?
C4 C5 C6 C7 4.9(17) . . . . ?
N1 C5 C6 C7 -178.6(9) . . . . ?
N2 C6 C7 C8 1.9(17) . . . . ?
C5 C6 C7 C8 179.8(11) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C6 N2 C10 C9 1.2(16) . . . . ?
Ru1 N2 C10 C9 178.8(9) . . . . ?
C8 C9 C10 N2 0.3(18) . . . . ?
C15 N3 C11 C12 -1.0(16) . . . . ?
Ru1 N3 C11 C12 169.6(8) . . . . ?
N3 C11 C12 C13 -2.9(18) . . . . ?
C11 C12 C13 C14 6.2(18) . . . . ?
C12 C13 C14 C15 -5.7(18) . . . . ?
C11 N3 C15 C14 1.6(15) . . . . ?
Ru1 N3 C15 C14 -170.2(8) . . . . ?
C11 N3 C15 C16 -176.4(9) . . . . ?
Ru1 N3 C15 C16 11.8(11) . . . . ?
C13 C14 C15 N3 1.7(16) . . . . ?
C13 C14 C15 C16 179.5(11) . . . . ?
C20 N4 C16 C17 -3.3(16) . . . . ?
Ru1 N4 C16 C17 177.1(9) . . . . ?
C20 N4 C16 C15 175.6(9) . . . . ?
Ru1 N4 C16 C15 -4.0(11) . . . . ?
N3 C15 C16 C17 173.6(11) . . . . ?
C14 C15 C16 C17 -4.3(18) . . . . ?
N3 C15 C16 N4 -5.3(13) . . . . ?
C14 C15 C16 N4 176.9(10) . . . . ?
N4 C16 C17 C18 1.8(19) . . . . ?
C15 C16 C17 C18 -177.0(11) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C17 C18 C19 C20 -2.2(19) . . . . ?
C16 N4 C20 C19 2.2(17) . . . . ?
Ru1 N4 C20 C19 -178.3(9) . . . . ?
C18 C19 C20 N4 0.5(19) . . . . ?
C24 N7 C21 C22 3.3(16) . . . . ?
Ru1 N7 C21 C22 -174.9(9) . . . . ?
N7 C21 C22 C23 -0.9(19) . . . . ?
C24 N8 C23 C22 -0.2(17) . . . . ?
Pd1 N8 C23 C22 -173.5(9) . . . . ?
C21 C22 C23 N8 -1(2) . . . . ?
C23 N8 C24 N7 3.1(16) . . . . ?
Pd1 N8 C24 N7 177.9(8) . . . . ?
C23 N8 C24 C25 179.7(9) . . . . ?
Pd1 N8 C24 C25 -5.5(11) . . . . ?
C21 N7 C24 N8 -4.6(15) . . . . ?
Ru1 N7 C24 N8 173.8(8) . . . . ?
C21 N7 C24 C25 178.7(9) . . . . ?
Ru1 N7 C24 C25 -2.9(11) . . . . ?
C26 N5 C25 N6 -1.9(15) . . . . ?
Ru1 N5 C25 N6 178.9(8) . . . . ?
C26 N5 C25 C24 -176.4(9) . . . . ?
Ru1 N5 C25 C24 4.3(11) . . . . ?
C28 N6 C25 N5 0.5(15) . . . . ?
Pd1 N6 C25 N5 -178.9(8) . . . . ?
C28 N6 C25 C24 175.0(9) . . . . ?
Pd1 N6 C25 C24 -4.4(11) . . . . ?
N8 C24 C25 N5 -178.0(9) . . . . ?
N7 C24 C25 N5 -1.0(13) . . . . ?
N8 C24 C25 N6 6.8(13) . . . . ?
N7 C24 C25 N6 -176.1(9) . . . . ?
C25 N5 C26 C27 1.2(17) . . . . ?
Ru1 N5 C26 C27 -179.7(9) . . . . ?
N5 C26 C27 C28 0.8(19) . . . . ?
C26 C27 C28 N6 -2.3(19) . . . . ?
C25 N6 C28 C27 1.7(16) . . . . ?
Pd1 N6 C28 C27 -179.1(8) . . . . ?
Pd1 N9 C30 C31 93(63) . . . . ?

_diffrn_measured_fraction_theta_max 0.887
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.887
_refine_diff_density_max         1.025
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.110