#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:22:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179107 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/69/4306945.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4306945
loop_
_publ_author_name
'Akiko Inagaki'
'Shinichi Yatsuda'
'Shinichi Edure'
'Akiko Suzuki'
'Takeshi Takahashi'
'Munetaka Akita'
_publ_contact_author_email       akiko_inagaki@res.titech.ac.jp
_publ_contact_author_fax         '+81 45 924 5230'
_publ_contact_author_name        'Akiko Inagaki'
_publ_contact_author_phone       '+81 45 924 5229'
_publ_section_title
;
Synthesis of Pd Complexes Combined with Photosensitizing of a Ruthenium(II)
Polypyridyl Moiety through a Series of Substituted Bipyrimidine Bridges.
Substituent Effect of the Bridging Ligand on the Photocatalytic
Dimerization of α-Methylstyrene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2432
_journal_page_last               2445
_journal_paper_doi               10.1021/ic0612909
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C31 H31 Cl F12 N10 O4 P2 Pd Ru'
_chemical_formula_weight         1140.52
_chemical_name_systematic
; 
complex6 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.42(3)
_cell_angle_beta                 102.89(3)
_cell_angle_gamma                96.73(3)
_cell_formula_units_Z            2
_cell_length_a                   9.526(7)
_cell_length_b                   11.290(9)
_cell_length_c                   20.075(16)
_cell_measurement_reflns_used    6866
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2042(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.769
_diffrn_measured_fraction_theta_max 0.769
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode X-ray generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1445
_diffrn_reflns_av_sigmaI/netI    0.3251
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10980
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.766
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.766
_refine_ls_R_factor_all          0.2865
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.845
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0520P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                1685
_reflns_number_total             7205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0612909si20060713_085357.cif
_cod_data_source_block           string
_cod_database_code               4306945
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.63360(15) -0.09283(12) 0.50454(7) 0.0687(5) Uani 1 1 d . . .
Ru1 Ru 0.66668(15) 0.00409(12) 0.24291(7) 0.0631(5) Uani 1 1 d . . .
Cl1 Cl 0.7674(5) -0.0171(4) 0.6174(2) 0.0878(15) Uani 1 1 d . . .
P1 P 0.7232(7) 0.4845(5) 0.9126(3) 0.0886(17) Uani 1 1 d . . .
P2 P 0.1096(6) 0.4824(4) 0.3694(3) 0.0794(15) Uani 1 1 d . . .
F1 F 0.7351(13) 0.6292(8) 0.9201(6) 0.134(4) Uani 1 1 d . . .
F2 F 0.7103(11) 0.3400(8) 0.9053(5) 0.112(3) Uani 1 1 d . . .
F3 F 0.7309(16) 0.4978(10) 0.9891(6) 0.158(5) Uani 1 1 d . . .
F4 F 0.8925(13) 0.4994(12) 0.9295(9) 0.184(6) Uani 1 1 d . . .
F5 F 0.7359(19) 0.4728(10) 0.8375(7) 0.175(6) Uani 1 1 d . . .
F6 F 0.5581(15) 0.4703(12) 0.8909(10) 0.221(8) Uani 1 1 d . . .
F7 F 0.1193(11) 0.6254(8) 0.3999(5) 0.105(3) Uani 1 1 d . . .
F8 F 0.0975(11) 0.3409(8) 0.3400(6) 0.120(4) Uani 1 1 d . . .
F9 F 0.0743(13) 0.4577(9) 0.4385(5) 0.136(4) Uani 1 1 d . . .
F10 F 0.2766(11) 0.4945(10) 0.4021(7) 0.143(5) Uani 1 1 d . . .
F11 F 0.1430(11) 0.5101(9) 0.3002(5) 0.113(4) Uani 1 1 d . . .
F12 F -0.0593(10) 0.4740(9) 0.3361(5) 0.109(4) Uani 1 1 d . . .
N1 N 0.7888(16) -0.1288(11) 0.2290(7) 0.070(4) Uani 1 1 d . . .
N2 N 0.5686(19) -0.0796(11) 0.1424(8) 0.074(5) Uani 1 1 d . . .
N3 N 0.7856(15) 0.1347(12) 0.2093(7) 0.064(4) Uani 1 1 d . . .
N4 N 0.5459(14) 0.1382(11) 0.2467(6) 0.058(3) Uani 1 1 d . . .
N5 N 0.7594(14) 0.0661(11) 0.3459(6) 0.066(4) Uani 1 1 d . . .
N7 N 0.7544(14) 0.0335(11) 0.4598(7) 0.061(4) Uani 1 1 d . . .
N6 N 0.5455(14) -0.1076(11) 0.2880(7) 0.059(4) Uani 1 1 d . . .
N8 N 0.5322(14) -0.1535(12) 0.4005(7) 0.069(4) Uani 1 1 d . . .
C1 C 0.906(2) -0.1463(18) 0.2770(11) 0.088(6) Uani 1 1 d . . .
H1 H 0.9407 -0.0904 0.3194 0.04(4) Uiso 1 1 calc R . .
C2 C 0.9722(18) -0.244(2) 0.2636(11) 0.096(7) Uani 1 1 d . . .
H2 H 1.0512 -0.2545 0.2976 0.00(2) Uiso 1 1 calc R . .
C3 C 0.928(2) -0.3298(15) 0.2018(13) 0.102(7) Uani 1 1 d . . .
H3 H 0.9727 -0.3982 0.1947 0.00(2) Uiso 1 1 calc R . .
C4 C 0.814(2) -0.3111(18) 0.1503(12) 0.091(6) Uani 1 1 d . . .
H4 H 0.7823 -0.3659 0.1073 0.12(8) Uiso 1 1 calc R . .
C5 C 0.750(2) -0.2115(15) 0.1637(9) 0.069(5) Uani 1 1 d . . .
C6 C 0.6276(19) -0.1774(16) 0.1162(9) 0.071(5) Uani 1 1 d . . .
C7 C 0.579(2) -0.234(2) 0.0480(11) 0.091(6) Uani 1 1 d . . .
H5 H 0.6264 -0.2961 0.0309 0.05(5) Uiso 1 1 calc R . .
C8 C 0.468(2) -0.207(2) 0.0043(12) 0.107(9) Uani 1 1 d . . .
H6 H 0.4299 -0.2545 -0.0406 0.10(6) Uiso 1 1 calc R . .
C9 C 0.411(2) -0.109(2) 0.0264(9) 0.080(6) Uani 1 1 d . . .
H7 H 0.3389 -0.0820 -0.0038 0.15(9) Uiso 1 1 calc R . .
C10 C 0.461(2) -0.0517(18) 0.0932(11) 0.088(6) Uani 1 1 d . . .
H8 H 0.4185 0.0149 0.1078 0.03(4) Uiso 1 1 calc R . .
C11 C 0.911(2) 0.1228(16) 0.1902(7) 0.082(5) Uani 1 1 d . . .
H9 H 0.9543 0.0543 0.1962 0.06(5) Uiso 1 1 calc R . .
C12 C 0.9762(19) 0.2086(16) 0.1627(8) 0.082(6) Uani 1 1 d . . .
H10 H 1.0616 0.1978 0.1489 0.01(3) Uiso 1 1 calc R . .
C13 C 0.915(2) 0.3128(16) 0.1550(9) 0.081(6) Uani 1 1 d . . .
H11 H 0.9589 0.3705 0.1350 0.08(5) Uiso 1 1 calc R . .
C14 C 0.793(2) 0.3309(15) 0.1762(8) 0.078(5) Uani 1 1 d . . .
H12 H 0.7554 0.4028 0.1745 0.04(4) Uiso 1 1 calc R . .
C15 C 0.725(2) 0.2354(16) 0.2014(8) 0.070(5) Uani 1 1 d . . .
C16 C 0.5901(18) 0.2416(16) 0.2270(8) 0.067(4) Uani 1 1 d . . .
C17 C 0.517(2) 0.3384(17) 0.2269(10) 0.097(6) Uani 1 1 d . . .
H13 H 0.5519 0.4056 0.2110 0.11(7) Uiso 1 1 calc R . .
C18 C 0.390(2) 0.3376(19) 0.2504(10) 0.093(6) Uani 1 1 d . . .
H14 H 0.3384 0.4026 0.2505 0.25(14) Uiso 1 1 calc R . .
C19 C 0.343(2) 0.2317(17) 0.2743(10) 0.090(6) Uani 1 1 d . . .
H15 H 0.2644 0.2267 0.2945 0.28(16) Uiso 1 1 calc R . .
C20 C 0.4185(18) 0.1410(16) 0.2659(9) 0.077(5) Uani 1 1 d . . .
H16 H 0.3777 0.0681 0.2745 0.02(3) Uiso 1 1 calc R . .
C26 C 0.4271(18) -0.1985(15) 0.2565(10) 0.074(5) Uani 1 1 d . . .
H26 H 0.3901 -0.2128 0.2083 0.13(8) Uiso 1 1 calc R . .
C27 C 0.3636(19) -0.2669(14) 0.2930(9) 0.068(5) Uani 1 1 d . . .
H27 H 0.2868 -0.3301 0.2701 0.03(3) Uiso 1 1 calc R . .
C28 C 0.4129(18) -0.2432(15) 0.3642(11) 0.087(6) Uani 1 1 d . . .
H28 H 0.3650 -0.2884 0.3893 0.11(7) Uiso 1 1 calc R . .
C25 C 0.5887(18) -0.0890(13) 0.3580(10) 0.061(5) Uani 1 1 d . . .
C24 C 0.7109(18) 0.0074(13) 0.3936(8) 0.057(4) Uani 1 1 d . . .
C21 C 0.8761(19) 0.1583(16) 0.3780(9) 0.087(6) Uani 1 1 d . . .
H21 H 0.9172 0.2024 0.3502 0.02(3) Uiso 1 1 calc R . .
C22 C 0.936(2) 0.1888(16) 0.4510(9) 0.075(5) Uani 1 1 d . . .
H22 H 1.0147 0.2517 0.4712 0.13(8) Uiso 1 1 calc R . .
C23 C 0.8742(18) 0.1220(13) 0.4914(9) 0.072(5) Uani 1 1 d . . .
H23 H 0.9131 0.1369 0.5395 0.00(2) Uiso 1 1 calc R . .
C29 C 0.5122(18) -0.2168(14) 0.5351(9) 0.063(5) Uani 1 1 d . . .
H29A H 0.4550 -0.1770 0.5633 0.06(5) Uiso 1 1 calc R . .
H29B H 0.5742 -0.2615 0.5620 0.15(9) Uiso 1 1 calc R . .
H29C H 0.4484 -0.2720 0.4948 0.13(7) Uiso 1 1 calc R . .
C30 C 0.697(3) 0.533(2) 0.4101(12) 0.110(7) Uani 1 1 d . . .
H30A H 0.6903 0.5658 0.4567 0.06(5) Uiso 1 1 calc R . .
H30B H 0.7760 0.4876 0.4121 0.26(17) Uiso 1 1 calc R . .
H30C H 0.6070 0.4801 0.3847 0.4(2) Uiso 1 1 calc R . .
N9 N 0.7217(17) 0.6324(17) 0.3748(12) 0.104(6) Uani 1 1 d . . .
O1 O 0.6631(17) 0.6203(13) 0.3126(8) 0.131(6) Uani 1 1 d . . .
O2 O 0.8136(14) 0.7267(12) 0.4058(7) 0.108(4) Uani 1 1 d . . .
O3 O 0.127(2) 0.9138(17) 0.1384(11) 0.218(8) Uiso 1 1 d . . .
O4 O 0.127(3) 0.985(2) 0.0591(14) 0.313(13) Uiso 1 1 d . . .
N10 N 0.0605 0.8991 0.0828 0.277(16) Uiso 1 1 d . . .
C31 C 0.016(2) 0.7840(17) 0.0269(10) 0.064(7) Uiso 0.74(2) 1 d P . .
C31A C -0.082(4) 0.933(3) 0.0490(18) 0.014(11) Uiso 0.26(2) 1 d P . .
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'
Cl Cl 0.1484 0.1585 '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'
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
C29 Pd1 N8 94.5(6) . . ?
C29 Pd1 N7 173.9(6) . . ?
N8 Pd1 N7 79.5(5) . . ?
C29 Pd1 Cl1 90.8(5) . . ?
N8 Pd1 Cl1 174.2(4) . . ?
N7 Pd1 Cl1 95.2(4) . . ?
N4 Ru1 N5 88.9(5) . . ?
N4 Ru1 N1 174.0(5) . . ?
N5 Ru1 N1 96.0(5) . . ?
N4 Ru1 N2 95.8(6) . . ?
N5 Ru1 N2 172.6(5) . . ?
N1 Ru1 N2 79.7(6) . . ?
N4 Ru1 N3 78.1(6) . . ?
N5 Ru1 N3 96.5(5) . . ?
N1 Ru1 N3 97.9(6) . . ?
N2 Ru1 N3 90.1(5) . . ?
N4 Ru1 N6 96.3(5) . . ?
N5 Ru1 N6 77.4(5) . . ?
N1 Ru1 N6 88.1(5) . . ?
N2 Ru1 N6 96.3(5) . . ?
N3 Ru1 N6 171.9(5) . . ?
F3 P1 F6 94.4(10) . . ?
F3 P1 F5 172.9(10) . . ?
F6 P1 F5 92.6(10) . . ?
F3 P1 F4 89.5(9) . . ?
F6 P1 F4 176.0(11) . . ?
F5 P1 F4 83.4(9) . . ?
F3 P1 F2 89.1(6) . . ?
F6 P1 F2 89.5(7) . . ?
F5 P1 F2 91.0(6) . . ?
F4 P1 F2 91.1(7) . . ?
F3 P1 F1 90.7(6) . . ?
F6 P1 F1 90.1(7) . . ?
F5 P1 F1 89.2(7) . . ?
F4 P1 F1 89.3(7) . . ?
F2 P1 F1 179.6(8) . . ?
F10 P2 F9 91.2(7) . . ?
F10 P2 F11 89.6(6) . . ?
F9 P2 F11 178.5(7) . . ?
F10 P2 F8 91.4(6) . . ?
F9 P2 F8 90.9(6) . . ?
F11 P2 F8 90.3(6) . . ?
F10 P2 F12 178.4(7) . . ?
F9 P2 F12 89.5(6) . . ?
F11 P2 F12 89.7(6) . . ?
F8 P2 F12 90.1(6) . . ?
F10 P2 F7 89.3(6) . . ?
F9 P2 F7 88.2(6) . . ?
F11 P2 F7 90.5(6) . . ?
F8 P2 F7 178.9(6) . . ?
F12 P2 F7 89.2(6) . . ?
C1 N1 C5 116.5(16) . . ?
C1 N1 Ru1 126.0(13) . . ?
C5 N1 Ru1 117.4(13) . . ?
C10 N2 C6 112.6(17) . . ?
C10 N2 Ru1 132.1(13) . . ?
C6 N2 Ru1 115.0(14) . . ?
C11 N3 C15 119.0(16) . . ?
C11 N3 Ru1 124.9(13) . . ?
C15 N3 Ru1 115.9(12) . . ?
C16 N4 C20 112.0(14) . . ?
C16 N4 Ru1 119.2(11) . . ?
C20 N4 Ru1 128.8(12) . . ?
C21 N5 C24 112.1(13) . . ?
C21 N5 Ru1 128.6(11) . . ?
C24 N5 Ru1 119.2(10) . . ?
C24 N7 C23 119.3(14) . . ?
C24 N7 Pd1 110.4(10) . . ?
C23 N7 Pd1 129.9(11) . . ?
C25 N6 C26 115.4(14) . . ?
C25 N6 Ru1 115.2(11) . . ?
C26 N6 Ru1 129.3(13) . . ?
C25 N8 C28 113.2(16) . . ?
C25 N8 Pd1 113.6(11) . . ?
C28 N8 Pd1 133.1(13) . . ?
C2 C1 N1 121(2) . . ?
C1 C2 C3 122.8(19) . . ?
C2 C3 C4 118.1(18) . . ?
C5 C4 C3 119(2) . . ?
C4 C5 N1 123.0(18) . . ?
C4 C5 C6 126.5(19) . . ?
N1 C5 C6 110.4(16) . . ?
C7 C6 N2 120.3(19) . . ?
C7 C6 C5 122(2) . . ?
N2 C6 C5 117.3(16) . . ?
C8 C7 C6 124(2) . . ?
C7 C8 C9 118(2) . . ?
C8 C9 C10 118(2) . . ?
C9 C10 N2 127(2) . . ?
N3 C11 C12 121.2(19) . . ?
C11 C12 C13 120.1(17) . . ?
C14 C13 C12 120.5(17) . . ?
C13 C14 C15 117.2(18) . . ?
N3 C15 C14 121.7(17) . . ?
N3 C15 C16 114.4(16) . . ?
C14 C15 C16 123.7(17) . . ?
N4 C16 C17 124.4(17) . . ?
N4 C16 C15 112.0(15) . . ?
C17 C16 C15 123.5(19) . . ?
C16 C17 C18 121(2) . . ?
C17 C18 C19 116.5(19) . . ?
C20 C19 C18 116(2) . . ?
C19 C20 N4 129.9(19) . . ?
C27 C26 N6 122.2(18) . . ?
C26 C27 C28 119.4(17) . . ?
C27 C28 N8 122.4(18) . . ?
N6 C25 N8 127.2(14) . . ?
N6 C25 C24 117.5(13) . . ?
N8 C25 C24 115.3(15) . . ?
N7 C24 N5 128.3(14) . . ?
N7 C24 C25 121.1(14) . . ?
N5 C24 C25 110.5(13) . . ?
N5 C21 C22 123.1(16) . . ?
C23 C22 C21 117.7(17) . . ?
N7 C23 C22 119.3(16) . . ?
O1 N9 O2 119(2) . . ?
O1 N9 C30 119.9(18) . . ?
O2 N9 C30 121(2) . . ?
O3 N10 O4 102.7(13) . . ?
O3 N10 C31A 134.2(16) . . ?
O4 N10 C31A 88.3(16) . . ?
O3 N10 C31 129.3(12) . . ?
O4 N10 C31 109.2(13) . . ?
C31A N10 C31 85.7(15) . . ?
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 C29 1.981(13) . ?
Pd1 N8 2.047(13) . ?
Pd1 N7 2.169(12) . ?
Pd1 Cl1 2.291(5) . ?
Ru1 N4 2.007(12) . ?
Ru1 N5 2.016(12) . ?
Ru1 N1 2.021(14) . ?
Ru1 N2 2.025(15) . ?
Ru1 N3 2.056(12) . ?
Ru1 N6 2.069(11) . ?
P1 F3 1.500(11) . ?
P1 F6 1.517(14) . ?
P1 F5 1.523(13) . ?
P1 F4 1.554(12) . ?
P1 F2 1.598(10) . ?
P1 F1 1.602(10) . ?
P2 F10 1.560(12) . ?
P2 F9 1.562(10) . ?
P2 F11 1.570(10) . ?
P2 F8 1.581(9) . ?
P2 F12 1.583(10) . ?
P2 F7 1.604(9) . ?
N1 C1 1.36(2) . ?
N1 C5 1.410(18) . ?
N2 C10 1.36(2) . ?
N2 C6 1.37(2) . ?
N3 C11 1.350(19) . ?
N3 C15 1.351(18) . ?
N4 C16 1.350(17) . ?
N4 C20 1.355(17) . ?
N5 C21 1.379(17) . ?
N5 C24 1.386(16) . ?
N7 C24 1.269(16) . ?
N7 C23 1.373(16) . ?
N6 C25 1.343(18) . ?
N6 C26 1.379(17) . ?
N8 C25 1.374(17) . ?
N8 C28 1.394(17) . ?
C1 C2 1.35(2) . ?
C2 C3 1.37(2) . ?
C3 C4 1.39(2) . ?
C4 C5 1.35(2) . ?
C5 C6 1.47(2) . ?
C6 C7 1.35(2) . ?
C7 C8 1.32(2) . ?
C8 C9 1.33(3) . ?
C9 C10 1.33(2) . ?
C11 C12 1.353(19) . ?
C12 C13 1.39(2) . ?
C13 C14 1.35(2) . ?
C14 C15 1.420(19) . ?
C15 C16 1.49(2) . ?
C16 C17 1.36(2) . ?
C17 C18 1.39(2) . ?
C18 C19 1.43(2) . ?
C19 C20 1.33(2) . ?
C26 C27 1.338(19) . ?
C27 C28 1.37(2) . ?
C25 C24 1.449(16) . ?
C21 C22 1.411(19) . ?
C22 C23 1.380(18) . ?
C30 N9 1.45(2) . ?
N9 O1 1.225(19) . ?
N9 O2 1.259(16) . ?
O3 N10 1.13(2) . ?
O4 N10 1.31(3) . ?
N10 C31A 1.50(4) . ?
N10 C31 1.503(18) . ?
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 137(5) . . . . ?
N5 Ru1 N1 C1 -8.0(13) . . . . ?
N2 Ru1 N1 C1 178.1(13) . . . . ?
N3 Ru1 N1 C1 89.4(13) . . . . ?
N6 Ru1 N1 C1 -85.2(13) . . . . ?
N4 Ru1 N1 C5 -43(6) . . . . ?
N5 Ru1 N1 C5 172.0(10) . . . . ?
N2 Ru1 N1 C5 -1.9(10) . . . . ?
N3 Ru1 N1 C5 -90.6(11) . . . . ?
N6 Ru1 N1 C5 94.8(11) . . . . ?
N4 Ru1 N2 C10 2.3(15) . . . . ?
N5 Ru1 N2 C10 131(4) . . . . ?
N1 Ru1 N2 C10 -173.7(15) . . . . ?
N3 Ru1 N2 C10 -75.7(15) . . . . ?
N6 Ru1 N2 C10 99.4(14) . . . . ?
N4 Ru1 N2 C6 176.2(10) . . . . ?
N5 Ru1 N2 C6 -55(5) . . . . ?
N1 Ru1 N2 C6 0.1(10) . . . . ?
N3 Ru1 N2 C6 98.1(11) . . . . ?
N6 Ru1 N2 C6 -86.8(11) . . . . ?
N4 Ru1 N3 C11 -179.6(14) . . . . ?
N5 Ru1 N3 C11 92.9(13) . . . . ?
N1 Ru1 N3 C11 -4.1(14) . . . . ?
N2 Ru1 N3 C11 -83.7(13) . . . . ?
N6 Ru1 N3 C11 133(4) . . . . ?
N4 Ru1 N3 C15 -4.5(11) . . . . ?
N5 Ru1 N3 C15 -92.0(11) . . . . ?
N1 Ru1 N3 C15 171.0(11) . . . . ?
N2 Ru1 N3 C15 91.4(12) . . . . ?
N6 Ru1 N3 C15 -51(4) . . . . ?
N5 Ru1 N4 C16 97.6(11) . . . . ?
N1 Ru1 N4 C16 -48(6) . . . . ?
N2 Ru1 N4 C16 -88.2(11) . . . . ?
N3 Ru1 N4 C16 0.7(10) . . . . ?
N6 Ru1 N4 C16 174.8(11) . . . . ?
N5 Ru1 N4 C20 -83.7(13) . . . . ?
N1 Ru1 N4 C20 131(5) . . . . ?
N2 Ru1 N4 C20 90.6(13) . . . . ?
N3 Ru1 N4 C20 179.5(14) . . . . ?
N6 Ru1 N4 C20 -6.4(13) . . . . ?
N4 Ru1 N5 C21 -84.4(14) . . . . ?
N1 Ru1 N5 C21 92.2(14) . . . . ?
N2 Ru1 N5 C21 146(4) . . . . ?
N3 Ru1 N5 C21 -6.5(14) . . . . ?
N6 Ru1 N5 C21 178.9(14) . . . . ?
N4 Ru1 N5 C24 100.3(11) . . . . ?
N1 Ru1 N5 C24 -83.1(11) . . . . ?
N2 Ru1 N5 C24 -29(5) . . . . ?
N3 Ru1 N5 C24 178.2(11) . . . . ?
N6 Ru1 N5 C24 3.5(11) . . . . ?
C29 Pd1 N7 C24 1(6) . . . . ?
N8 Pd1 N7 C24 -2.7(11) . . . . ?
Cl1 Pd1 N7 C24 174.9(11) . . . . ?
C29 Pd1 N7 C23 -171(6) . . . . ?
N8 Pd1 N7 C23 -174.7(13) . . . . ?
Cl1 Pd1 N7 C23 2.9(13) . . . . ?
N4 Ru1 N6 C25 -90.0(11) . . . . ?
N5 Ru1 N6 C25 -2.6(11) . . . . ?
N1 Ru1 N6 C25 94.0(12) . . . . ?
N2 Ru1 N6 C25 173.5(12) . . . . ?
N3 Ru1 N6 C25 -44(4) . . . . ?
N4 Ru1 N6 C26 90.2(13) . . . . ?
N5 Ru1 N6 C26 177.6(14) . . . . ?
N1 Ru1 N6 C26 -85.8(13) . . . . ?
N2 Ru1 N6 C26 -6.4(14) . . . . ?
N3 Ru1 N6 C26 136(4) . . . . ?
C29 Pd1 N8 C25 -179.1(11) . . . . ?
N7 Pd1 N8 C25 0.5(10) . . . . ?
Cl1 Pd1 N8 C25 -24(5) . . . . ?
C29 Pd1 N8 C28 4.6(16) . . . . ?
N7 Pd1 N8 C28 -175.8(15) . . . . ?
Cl1 Pd1 N8 C28 160(3) . . . . ?
C5 N1 C1 C2 -5(2) . . . . ?
Ru1 N1 C1 C2 174.8(12) . . . . ?
N1 C1 C2 C3 1(3) . . . . ?
C1 C2 C3 C4 3(3) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C3 C4 C5 N1 -3(3) . . . . ?
C3 C4 C5 C6 -179.3(16) . . . . ?
C1 N1 C5 C4 7(2) . . . . ?
Ru1 N1 C5 C4 -173.4(13) . . . . ?
C1 N1 C5 C6 -176.8(13) . . . . ?
Ru1 N1 C5 C6 3.2(15) . . . . ?
C10 N2 C6 C7 0(2) . . . . ?
Ru1 N2 C6 C7 -174.6(11) . . . . ?
C10 N2 C6 C5 176.7(13) . . . . ?
Ru1 N2 C6 C5 1.6(16) . . . . ?
C4 C5 C6 C7 -10(2) . . . . ?
N1 C5 C6 C7 173.1(14) . . . . ?
C4 C5 C6 N2 173.4(16) . . . . ?
N1 C5 C6 N2 -3.1(18) . . . . ?
N2 C6 C7 C8 -5(2) . . . . ?
C5 C6 C7 C8 178.9(15) . . . . ?
C6 C7 C8 C9 8(3) . . . . ?
C7 C8 C9 C10 -6(3) . . . . ?
C8 C9 C10 N2 2(3) . . . . ?
C6 N2 C10 C9 1(2) . . . . ?
Ru1 N2 C10 C9 175.0(13) . . . . ?
C15 N3 C11 C12 -1(2) . . . . ?
Ru1 N3 C11 C12 174.0(11) . . . . ?
N3 C11 C12 C13 1(2) . . . . ?
C11 C12 C13 C14 2(3) . . . . ?
C12 C13 C14 C15 -5(3) . . . . ?
C11 N3 C15 C14 -2(2) . . . . ?
Ru1 N3 C15 C14 -177.8(10) . . . . ?
C11 N3 C15 C16 -177.5(13) . . . . ?
Ru1 N3 C15 C16 7.1(17) . . . . ?
C13 C14 C15 N3 5(2) . . . . ?
C13 C14 C15 C16 179.8(15) . . . . ?
C20 N4 C16 C17 1(2) . . . . ?
Ru1 N4 C16 C17 179.6(13) . . . . ?
C20 N4 C16 C15 -176.3(13) . . . . ?
Ru1 N4 C16 C15 2.6(16) . . . . ?
N3 C15 C16 N4 -6.3(19) . . . . ?
C14 C15 C16 N4 178.7(13) . . . . ?
N3 C15 C16 C17 176.7(16) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
N4 C16 C17 C18 2(3) . . . . ?
C15 C16 C17 C18 178.9(16) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C17 C18 C19 C20 -6(3) . . . . ?
C18 C19 C20 N4 10(3) . . . . ?
C16 N4 C20 C19 -7(3) . . . . ?
Ru1 N4 C20 C19 173.8(16) . . . . ?
C25 N6 C26 C27 -3(2) . . . . ?
Ru1 N6 C26 C27 177.1(12) . . . . ?
N6 C26 C27 C28 3(3) . . . . ?
C26 C27 C28 N8 -3(3) . . . . ?
C25 N8 C28 C27 3(2) . . . . ?
Pd1 N8 C28 C27 179.5(13) . . . . ?
C26 N6 C25 N8 3(2) . . . . ?
Ru1 N6 C25 N8 -176.8(12) . . . . ?
C26 N6 C25 C24 -178.8(12) . . . . ?
Ru1 N6 C25 C24 1.4(17) . . . . ?
C28 N8 C25 N6 -3(2) . . . . ?
Pd1 N8 C25 N6 179.7(13) . . . . ?
C28 N8 C25 C24 178.6(12) . . . . ?
Pd1 N8 C25 C24 1.5(15) . . . . ?
C23 N7 C24 N5 -7(2) . . . . ?
Pd1 N7 C24 N5 179.6(12) . . . . ?
C23 N7 C24 C25 177.4(13) . . . . ?
Pd1 N7 C24 C25 4.4(16) . . . . ?
C21 N5 C24 N7 5(2) . . . . ?
Ru1 N5 C24 N7 -179.3(13) . . . . ?
C21 N5 C24 C25 -179.8(12) . . . . ?
Ru1 N5 C24 C25 -3.7(15) . . . . ?
N6 C25 C24 N7 177.3(17) . . . . ?
N8 C25 C24 N7 -4.2(19) . . . . ?
N6 C25 C24 N5 1.4(17) . . . . ?
N8 C25 C24 N5 179.8(14) . . . . ?
C24 N5 C21 C22 -1(2) . . . . ?
Ru1 N5 C21 C22 -176.4(13) . . . . ?
N5 C21 C22 C23 0(3) . . . . ?
C24 N7 C23 C22 6(2) . . . . ?
Pd1 N7 C23 C22 177.5(11) . . . . ?
C21 C22 C23 N7 -3(2) . . . . ?
