#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:35:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179191 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/33/4313374.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_4313374
loop_
_publ_author_name
'Richard D. Adams'
'Burjor Captain'
'Wei Fu'
'Perry J. Pellechia'
'Mark D. Smith'
_publ_section_title
;
 Remarkable Dynamical Opening and Closing of Platinum and Palladium
 Pentaruthenium Carbido Carbonyl Cluster Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2094
_journal_page_last               2101
_journal_paper_doi               10.1021/ic020656o
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C40 H54 O15 P2 Pd2 Ru5'
_chemical_formula_weight         1554.92
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.1650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1791(15)
_cell_length_b                   15.2830(11)
_cell_length_c                   17.9267(13)
_cell_measurement_reflns_used    7685
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.38
_cell_volume                     5044.1(6)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.619 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39471
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.725
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0370P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                8468
_reflns_number_total             10365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020656o_5.cif
_cod_data_source_block           bc3267sa
_cod_database_code               4313374
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.181901(17) 0.81643(2) 0.471306(18) 0.02658(8) Uani 1 1 d . . .
Pd2 Pd 0.298508(17) 1.13272(2) 0.524440(18) 0.02649(8) Uani 1 1 d . . .
Ru1 Ru 0.328637(18) 0.80251(2) 0.502656(19) 0.02516(8) Uani 1 1 d . . .
Ru2 Ru 0.309412(18) 0.84046(2) 0.651243(18) 0.02538(8) Uani 1 1 d . . .
Ru3 Ru 0.228332(17) 0.99180(2) 0.575749(18) 0.02274(8) Uani 1 1 d . . .
Ru4 Ru 0.264673(19) 0.97157(2) 0.434432(18) 0.02624(8) Uani 1 1 d . . .
Ru5 Ru 0.376744(17) 0.96485(2) 0.591981(19) 0.02506(8) Uani 1 1 d . . .
P1 P 0.05973(6) 0.75269(7) 0.40392(6) 0.0254(2) Uani 1 1 d . . .
P2 P 0.31401(6) 1.28977(7) 0.52909(6) 0.0257(2) Uani 1 1 d . . .
O11 O 0.2333(2) 0.6514(3) 0.4254(4) 0.0983(18) Uani 1 1 d . . .
O12 O 0.4257(2) 0.6438(2) 0.5684(2) 0.0634(11) Uani 1 1 d . . .
O13 O 0.3633(2) 0.7864(2) 0.35463(19) 0.0521(9) Uani 1 1 d . . .
O21 O 0.21045(17) 0.7100(2) 0.68236(19) 0.0498(9) Uani 1 1 d . . .
O22 O 0.43081(18) 0.7086(2) 0.73062(19) 0.0488(9) Uani 1 1 d . . .
O23 O 0.3417(2) 0.9217(2) 0.8173(2) 0.0626(11) Uani 1 1 d . . .
O31 O 0.12573(16) 0.9142(2) 0.64216(18) 0.0370(7) Uani 1 1 d . . .
O32 O 0.10780(17) 1.1072(2) 0.45935(18) 0.0403(7) Uani 1 1 d . . .
O33 O 0.28281(18) 1.1047(2) 0.72932(18) 0.0431(8) Uani 1 1 d . . .
O41 O 0.1382(2) 0.9513(2) 0.27075(19) 0.0591(10) Uani 1 1 d . . .
O42 O 0.2228(2) 1.1473(2) 0.35091(18) 0.0491(9) Uani 1 1 d . . .
O43 O 0.3610(3) 0.9837(3) 0.3427(3) 0.0762(13) Uani 1 1 d . . .
O51 O 0.45347(19) 1.0376(2) 0.7647(2) 0.0537(9) Uani 1 1 d . . .
O52 O 0.45908(19) 1.0821(2) 0.5216(2) 0.0530(9) Uani 1 1 d . . .
O53 O 0.50748(17) 0.8502(2) 0.62558(18) 0.0426(8) Uani 1 1 d . . .
C1 C 0.2747(2) 0.8960(2) 0.5345(2) 0.0241(8) Uani 1 1 d . . .
C11 C 0.2453(2) 0.7213(3) 0.4521(3) 0.0449(12) Uani 1 1 d . . .
C12 C 0.3909(3) 0.7046(3) 0.5467(3) 0.0398(11) Uani 1 1 d . . .
C13 C 0.3513(2) 0.7952(3) 0.4107(3) 0.0340(10) Uani 1 1 d . . .
C21 C 0.2431(2) 0.7592(3) 0.6645(2) 0.0339(10) Uani 1 1 d . . .
C22 C 0.3861(2) 0.7583(3) 0.6979(2) 0.0337(10) Uani 1 1 d . . .
C23 C 0.3292(3) 0.8928(3) 0.7552(3) 0.0404(11) Uani 1 1 d . . .
C31 C 0.1625(2) 0.9385(3) 0.6131(2) 0.0279(9) Uani 1 1 d . . .
C32 C 0.1567(2) 1.0689(3) 0.5013(2) 0.0305(9) Uani 1 1 d . . .
C33 C 0.2636(2) 1.0654(3) 0.6698(2) 0.0301(9) Uani 1 1 d . . .
C41 C 0.1834(3) 0.9545(3) 0.3348(3) 0.0408(11) Uani 1 1 d . . .
C42 C 0.2489(2) 1.1019(3) 0.4080(2) 0.0320(10) Uani 1 1 d . . .
C43 C 0.3242(3) 0.9769(3) 0.3771(3) 0.0486(13) Uani 1 1 d . . .
C51 C 0.4229(2) 1.0111(3) 0.7003(3) 0.0364(10) Uani 1 1 d . . .
C52 C 0.4211(3) 1.0455(3) 0.5445(3) 0.0395(11) Uani 1 1 d . . .
C53 C 0.4529(2) 0.8847(3) 0.6065(2) 0.0329(10) Uani 1 1 d . . .
C61 C 0.0430(3) 0.6922(3) 0.3044(3) 0.0400(11) Uani 1 1 d . . .
C62 C -0.0376(3) 0.6816(4) 0.2457(3) 0.0596(16) Uani 1 1 d . . .
H62A H -0.0413 0.6464 0.1985 0.089 Uiso 1 1 calc R . .
H62B H -0.0590 0.7394 0.2271 0.089 Uiso 1 1 calc R . .
H62C H -0.0637 0.6523 0.2743 0.089 Uiso 1 1 calc R . .
C63 C 0.0752(3) 0.5995(3) 0.3200(3) 0.0433(12) Uani 1 1 d . . .
H63A H 0.0757 0.5761 0.2694 0.065 Uiso 1 1 calc R . .
H63B H 0.0455 0.5617 0.3382 0.065 Uiso 1 1 calc R . .
H63C H 0.1249 0.6017 0.3624 0.065 Uiso 1 1 calc R . .
C64 C 0.0834(3) 0.7424(3) 0.2614(3) 0.0551(15) Uani 1 1 d . . .
H64A H 0.1350 0.7470 0.2982 0.083 Uiso 1 1 calc R . .
H64B H 0.0627 0.8012 0.2469 0.083 Uiso 1 1 calc R . .
H64C H 0.0784 0.7110 0.2117 0.083 Uiso 1 1 calc R . .
C65 C 0.0405(2) 0.6720(3) 0.4739(2) 0.0281(9) Uani 1 1 d . . .
C66 C 0.0351(2) 0.7225(3) 0.5454(2) 0.0357(10) Uani 1 1 d . . .
H66A H 0.0372 0.6813 0.5882 0.053 Uiso 1 1 calc R . .
H66B H -0.0110 0.7546 0.5259 0.053 Uiso 1 1 calc R . .
H66C H 0.0756 0.7639 0.5678 0.053 Uiso 1 1 calc R . .
C67 C -0.0283(2) 0.6160(3) 0.4345(3) 0.0409(11) Uani 1 1 d . . .
H67A H -0.0226 0.5754 0.3953 0.061 Uiso 1 1 calc R . .
H67B H -0.0702 0.6541 0.4060 0.061 Uiso 1 1 calc R . .
H67C H -0.0362 0.5829 0.4769 0.061 Uiso 1 1 calc R . .
C68 C 0.1056(2) 0.6107(3) 0.5113(3) 0.0368(10) Uani 1 1 d . . .
H68A H 0.1018 0.5777 0.5562 0.055 Uiso 1 1 calc R . .
H68B H 0.1505 0.6451 0.5321 0.055 Uiso 1 1 calc R . .
H68C H 0.1062 0.5699 0.4694 0.055 Uiso 1 1 calc R . .
C69 C -0.0113(2) 0.8435(3) 0.3770(2) 0.0319(9) Uani 1 1 d . . .
C70 C 0.0112(2) 0.9089(3) 0.4474(3) 0.0343(10) Uani 1 1 d . . .
H70A H -0.0219 0.9591 0.4312 0.051 Uiso 1 1 calc R . .
H70B H 0.0609 0.9289 0.4606 0.051 Uiso 1 1 calc R . .
H70C H 0.0090 0.8808 0.4954 0.051 Uiso 1 1 calc R . .
C71 C -0.0896(2) 0.8156(3) 0.3575(3) 0.0424(11) Uani 1 1 d . . .
H71A H -0.1216 0.8667 0.3396 0.064 Uiso 1 1 calc R . .
H71B H -0.0923 0.7907 0.4066 0.064 Uiso 1 1 calc R . .
H71C H -0.1051 0.7717 0.3139 0.064 Uiso 1 1 calc R . .
C72 C -0.0111(3) 0.8966(3) 0.3053(3) 0.0480(13) Uani 1 1 d . . .
H72A H -0.0325 0.8618 0.2551 0.072 Uiso 1 1 calc R . .
H72B H 0.0390 0.9121 0.3153 0.072 Uiso 1 1 calc R . .
H72C H -0.0396 0.9501 0.2993 0.072 Uiso 1 1 calc R . .
C73 C 0.2303(2) 1.3558(3) 0.4622(2) 0.0332(10) Uani 1 1 d . . .
C74 C 0.2300(3) 1.4494(3) 0.4912(3) 0.0458(12) Uani 1 1 d . . .
H74A H 0.1874 1.4803 0.4521 0.069 Uiso 1 1 calc R . .
H74B H 0.2743 1.4794 0.4952 0.069 Uiso 1 1 calc R . .
H74C H 0.2282 1.4487 0.5450 0.069 Uiso 1 1 calc R . .
C75 C 0.1627(2) 1.3074(3) 0.4593(3) 0.0441(12) Uani 1 1 d . . .
H75A H 0.1663 1.2992 0.5150 0.066 Uiso 1 1 calc R . .
H75B H 0.1593 1.2503 0.4332 0.066 Uiso 1 1 calc R . .
H75C H 0.1193 1.3420 0.4278 0.066 Uiso 1 1 calc R . .
C76 C 0.2222(3) 1.3605(3) 0.3735(2) 0.0401(11) Uani 1 1 d . . .
H76A H 0.2234 1.3013 0.3532 0.060 Uiso 1 1 calc R . .
H76B H 0.2623 1.3949 0.3710 0.060 Uiso 1 1 calc R . .
H76C H 0.1759 1.3885 0.3396 0.060 Uiso 1 1 calc R . .
C77 C 0.3370(3) 1.3185(3) 0.6408(2) 0.0365(10) Uani 1 1 d . . .
C78 C 0.3714(3) 1.4088(3) 0.6700(3) 0.0554(14) Uani 1 1 d . . .
H78A H 0.3840 1.4150 0.7286 0.083 Uiso 1 1 calc R . .
H78B H 0.3368 1.4546 0.6399 0.083 Uiso 1 1 calc R . .
H78C H 0.4154 1.4144 0.6599 0.083 Uiso 1 1 calc R . .
C79 C 0.2680(3) 1.3110(3) 0.6569(3) 0.0471(13) Uani 1 1 d . . .
H79A H 0.2429 1.2561 0.6337 0.071 Uiso 1 1 calc R . .
H79B H 0.2357 1.3605 0.6313 0.071 Uiso 1 1 calc R . .
H79C H 0.2812 1.3117 0.7159 0.071 Uiso 1 1 calc R . .
C80 C 0.3892(3) 1.2483(3) 0.6928(3) 0.0426(11) Uani 1 1 d . . .
H80A H 0.3942 1.2530 0.7494 0.064 Uiso 1 1 calc R . .
H80B H 0.4368 1.2565 0.6912 0.064 Uiso 1 1 calc R . .
H80C H 0.3702 1.1903 0.6712 0.064 Uiso 1 1 calc R . .
C81 C 0.3919(2) 1.3265(3) 0.5030(3) 0.0361(10) Uani 1 1 d . . .
C82 C 0.3989(3) 1.4257(3) 0.4915(3) 0.0496(13) Uani 1 1 d . . .
H82A H 0.4029 1.4568 0.5410 0.074 Uiso 1 1 calc R . .
H82B H 0.3559 1.4464 0.4448 0.074 Uiso 1 1 calc R . .
H82C H 0.4424 1.4369 0.4815 0.074 Uiso 1 1 calc R . .
C83 C 0.4647(2) 1.2964(3) 0.5693(3) 0.0507(13) Uani 1 1 d . . .
H83A H 0.5030 1.3036 0.5496 0.076 Uiso 1 1 calc R . .
H83B H 0.4613 1.2347 0.5821 0.076 Uiso 1 1 calc R . .
H83C H 0.4762 1.3318 0.6187 0.076 Uiso 1 1 calc R . .
C84 C 0.3841(3) 1.2783(3) 0.4241(3) 0.0434(12) Uani 1 1 d . . .
H84A H 0.4257 1.2923 0.4114 0.065 Uiso 1 1 calc R . .
H84B H 0.3392 1.2969 0.3788 0.065 Uiso 1 1 calc R . .
H84C H 0.3825 1.2150 0.4322 0.065 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C11 Pd1 C1 91.19(16) . . ?
C11 Pd1 P1 101.85(13) . . ?
C1 Pd1 P1 166.95(10) . . ?
C11 Pd1 Ru1 45.34(13) . . ?
C1 Pd1 Ru1 46.05(10) . . ?
P1 Pd1 Ru1 146.88(3) . . ?
C11 Pd1 Ru4 94.46(13) . . ?
C1 Pd1 Ru4 41.31(9) . . ?
P1 Pd1 Ru4 135.42(3) . . ?
Ru1 Pd1 Ru4 58.967(11) . . ?
C11 Pd1 Ru3 129.78(13) . . ?
C1 Pd1 Ru3 38.99(10) . . ?
P1 Pd1 Ru3 128.10(3) . . ?
Ru1 Pd1 Ru3 85.012(12) . . ?
Ru4 Pd1 Ru3 55.322(10) . . ?
C42 Pd2 P2 106.08(12) . . ?
C42 Pd2 Ru4 45.34(12) . . ?
P2 Pd2 Ru4 150.37(3) . . ?
C42 Pd2 Ru3 93.18(13) . . ?
P2 Pd2 Ru3 142.43(3) . . ?
Ru4 Pd2 Ru3 60.691(11) . . ?
C42 Pd2 Ru5 100.30(12) . . ?
P2 Pd2 Ru5 142.84(3) . . ?
Ru4 Pd2 Ru5 57.109(11) . . ?
Ru3 Pd2 Ru5 59.019(11) . . ?
C13 Ru1 C12 87.74(18) . . ?
C13 Ru1 C11 91.5(2) . . ?
C12 Ru1 C11 89.4(2) . . ?
C13 Ru1 C1 129.95(16) . . ?
C12 Ru1 C1 141.34(16) . . ?
C11 Ru1 C1 96.75(17) . . ?
C13 Ru1 Pd1 116.48(13) . . ?
C12 Ru1 Pd1 127.59(15) . . ?
C11 Ru1 Pd1 47.49(13) . . ?
C1 Ru1 Pd1 49.48(11) . . ?
C13 Ru1 Ru5 112.82(13) . . ?
C12 Ru1 Ru5 115.39(14) . . ?
C11 Ru1 Ru5 144.83(13) . . ?
C1 Ru1 Ru5 48.24(11) . . ?
Pd1 Ru1 Ru5 97.704(13) . . ?
C13 Ru1 Ru2 170.14(14) . . ?
C12 Ru1 Ru2 95.18(13) . . ?
C11 Ru1 Ru2 97.89(14) . . ?
C1 Ru1 Ru2 46.20(10) . . ?
Pd1 Ru1 Ru2 68.884(11) . . ?
Ru5 Ru1 Ru2 57.457(11) . . ?
C13 Ru1 Ru4 84.85(13) . . ?
C12 Ru1 Ru4 166.15(15) . . ?
C11 Ru1 Ru4 102.43(14) . . ?
C1 Ru1 Ru4 45.15(10) . . ?
Pd1 Ru1 Ru4 66.261(12) . . ?
Ru5 Ru1 Ru4 57.644(11) . . ?
Ru2 Ru1 Ru4 90.306(12) . . ?
C22 Ru2 C21 90.08(18) . . ?
C22 Ru2 C23 92.28(19) . . ?
C21 Ru2 C23 91.60(19) . . ?
C22 Ru2 C1 125.92(16) . . ?
C21 Ru2 C1 115.01(16) . . ?
C23 Ru2 C1 130.86(17) . . ?
C22 Ru2 Ru5 100.48(13) . . ?
C21 Ru2 Ru5 165.09(12) . . ?
C23 Ru2 Ru5 98.41(14) . . ?
C1 Ru2 Ru5 50.15(11) . . ?
C22 Ru2 Ru3 162.83(13) . . ?
C21 Ru2 Ru3 107.05(13) . . ?
C23 Ru2 Ru3 88.47(14) . . ?
C1 Ru2 Ru3 45.67(10) . . ?
Ru5 Ru2 Ru3 62.482(12) . . ?
C22 Ru2 Ru1 83.18(12) . . ?
C21 Ru2 Ru1 110.35(13) . . ?
C23 Ru2 Ru1 157.52(15) . . ?
C1 Ru2 Ru1 43.98(10) . . ?
Ru5 Ru2 Ru1 61.153(11) . . ?
Ru3 Ru2 Ru1 89.585(12) . . ?
C31 Ru3 C33 90.20(17) . . ?
C31 Ru3 C32 94.15(17) . . ?
C33 Ru3 C32 98.91(18) . . ?
C31 Ru3 C1 108.13(16) . . ?
C33 Ru3 C1 133.34(16) . . ?
C32 Ru3 C1 121.15(16) . . ?
C31 Ru3 Ru2 80.32(12) . . ?
C33 Ru3 Ru2 97.22(12) . . ?
C32 Ru3 Ru2 162.96(13) . . ?
C1 Ru3 Ru2 47.53(10) . . ?
C31 Ru3 Ru5 137.90(12) . . ?
C33 Ru3 Ru5 89.93(12) . . ?
C32 Ru3 Ru5 127.34(12) . . ?
C1 Ru3 Ru5 47.80(11) . . ?
Ru2 Ru3 Ru5 57.940(11) . . ?
C31 Ru3 Pd2 157.76(12) . . ?
C33 Ru3 Pd2 77.87(12) . . ?
C32 Ru3 Pd2 69.68(13) . . ?
C1 Ru3 Pd2 93.56(11) . . ?
Ru2 Ru3 Pd2 119.439(15) . . ?
Ru5 Ru3 Pd2 61.700(11) . . ?
C31 Ru3 Ru4 135.96(12) . . ?
C33 Ru3 Ru4 133.84(12) . . ?
C32 Ru3 Ru4 81.21(12) . . ?
C1 Ru3 Ru4 45.06(10) . . ?
Ru2 Ru3 Ru4 91.541(13) . . ?
Ru5 Ru3 Ru4 57.375(11) . . ?
Pd2 Ru3 Ru4 58.713(11) . . ?
C31 Ru3 Pd1 76.45(12) . . ?
C33 Ru3 Pd1 158.57(12) . . ?
C32 Ru3 Pd1 98.72(13) . . ?
C1 Ru3 Pd1 41.22(11) . . ?
Ru2 Ru3 Pd1 64.368(11) . . ?
Ru5 Ru3 Pd1 89.013(12) . . ?
Pd2 Ru3 Pd1 119.924(13) . . ?
Ru4 Ru3 Pd1 61.301(10) . . ?
C43 Ru4 C41 89.5(2) . . ?
C43 Ru4 C42 84.52(18) . . ?
C41 Ru4 C42 85.58(18) . . ?
C43 Ru4 C1 129.90(18) . . ?
C41 Ru4 C1 118.76(17) . . ?
C42 Ru4 C1 134.01(15) . . ?
C43 Ru4 Ru5 96.89(17) . . ?
C41 Ru4 Ru5 168.29(14) . . ?
C42 Ru4 Ru5 104.72(12) . . ?
C1 Ru4 Ru5 49.89(11) . . ?
C43 Ru4 Pd2 102.25(16) . . ?
C41 Ru4 Pd2 124.51(14) . . ?
C42 Ru4 Pd2 43.27(11) . . ?
C1 Ru4 Pd2 94.31(10) . . ?
Ru5 Ru4 Pd2 63.715(11) . . ?
C43 Ru4 Ru1 89.75(14) . . ?
C41 Ru4 Ru1 109.74(14) . . ?
C42 Ru4 Ru1 163.63(12) . . ?
C1 Ru4 Ru1 43.58(10) . . ?
Ru5 Ru4 Ru1 60.699(11) . . ?
Pd2 Ru4 Ru1 124.105(14) . . ?
C43 Ru4 Ru3 155.93(17) . . ?
C41 Ru4 Ru3 113.90(14) . . ?
C42 Ru4 Ru3 91.55(11) . . ?
C1 Ru4 Ru3 43.95(10) . . ?
Ru5 Ru4 Ru3 61.121(12) . . ?
Pd2 Ru4 Ru3 60.596(11) . . ?
Ru1 Ru4 Ru3 87.443(12) . . ?
C43 Ru4 Pd1 131.86(15) . . ?
C41 Ru4 Pd1 76.19(14) . . ?
C42 Ru4 Pd1 138.03(12) . . ?
C1 Ru4 Pd1 42.67(11) . . ?
Ru5 Ru4 Pd1 92.274(13) . . ?
Pd2 Ru4 Pd1 123.876(13) . . ?
Ru1 Ru4 Pd1 54.772(11) . . ?
Ru3 Ru4 Pd1 63.378(11) . . ?
C53 Ru5 C51 93.95(18) . . ?
C53 Ru5 C52 88.67(18) . . ?
C51 Ru5 C52 95.2(2) . . ?
C53 Ru5 C1 108.12(17) . . ?
C51 Ru5 C1 129.54(16) . . ?
C52 Ru5 C1 128.99(17) . . ?
C53 Ru5 Ru2 90.04(13) . . ?
C51 Ru5 Ru2 88.61(14) . . ?
C52 Ru5 Ru2 176.02(14) . . ?
C1 Ru5 Ru2 48.07(9) . . ?
C53 Ru5 Ru4 115.81(13) . . ?
C51 Ru5 Ru4 149.94(13) . . ?
C52 Ru5 Ru4 81.97(14) . . ?
C1 Ru5 Ru4 47.16(9) . . ?
Ru2 Ru5 Ru4 95.211(14) . . ?
C53 Ru5 Ru1 65.92(14) . . ?
C51 Ru5 Ru1 142.33(14) . . ?
C52 Ru5 Ru1 114.67(14) . . ?
C1 Ru5 Ru1 44.06(10) . . ?
Ru2 Ru5 Ru1 61.390(12) . . ?
Ru4 Ru5 Ru1 61.656(11) . . ?
C53 Ru5 Ru3 147.68(14) . . ?
C51 Ru5 Ru3 95.88(13) . . ?
C52 Ru5 Ru3 120.84(13) . . ?
C1 Ru5 Ru3 44.12(10) . . ?
Ru2 Ru5 Ru3 59.579(11) . . ?
Ru4 Ru5 Ru3 61.504(12) . . ?
Ru1 Ru5 Ru3 88.151(13) . . ?
C53 Ru5 Pd2 150.62(12) . . ?
C51 Ru5 Pd2 92.93(13) . . ?
C52 Ru5 Pd2 62.26(13) . . ?
C1 Ru5 Pd2 89.00(10) . . ?
Ru2 Ru5 Pd2 118.661(15) . . ?
Ru4 Ru5 Pd2 59.176(11) . . ?
Ru1 Ru5 Pd2 120.545(14) . . ?
Ru3 Ru5 Pd2 59.281(11) . . ?
C65 P1 C69 107.54(18) . . ?
C65 P1 C61 107.15(19) . . ?
C69 P1 C61 106.73(19) . . ?
C65 P1 Pd1 111.46(13) . . ?
C69 P1 Pd1 109.52(14) . . ?
C61 P1 Pd1 114.14(16) . . ?
C81 P2 C73 107.32(19) . . ?
C81 P2 C77 108.7(2) . . ?
C73 P2 C77 108.00(19) . . ?
C81 P2 Pd2 113.19(14) . . ?
C73 P2 Pd2 115.71(14) . . ?
C77 P2 Pd2 103.66(14) . . ?
Ru1 C1 Ru3 174.9(2) . . ?
Ru1 C1 Ru4 91.27(14) . . ?
Ru3 C1 Ru4 90.99(14) . . ?
Ru1 C1 Ru2 89.82(14) . . ?
Ru3 C1 Ru2 86.80(13) . . ?
Ru4 C1 Ru2 164.6(2) . . ?
Ru1 C1 Pd1 84.47(14) . . ?
Ru3 C1 Pd1 99.79(16) . . ?
Ru4 C1 Pd1 96.03(15) . . ?
Ru2 C1 Pd1 99.33(15) . . ?
Ru1 C1 Ru5 87.71(15) . . ?
Ru3 C1 Ru5 88.08(14) . . ?
Ru4 C1 Ru5 82.95(13) . . ?
Ru2 C1 Ru5 81.79(13) . . ?
Pd1 C1 Ru5 172.1(2) . . ?
O11 C11 Ru1 139.7(4) . . ?
O11 C11 Pd1 133.1(4) . . ?
Ru1 C11 Pd1 87.18(18) . . ?
O12 C12 Ru1 175.8(4) . . ?
O13 C13 Ru1 176.3(4) . . ?
O21 C21 Ru2 171.2(4) . . ?
O22 C22 Ru2 175.0(4) . . ?
O23 C23 Ru2 178.2(4) . . ?
O31 C31 Ru3 171.9(4) . . ?
O32 C32 Ru3 170.5(4) . . ?
O33 C33 Ru3 174.5(4) . . ?
O41 C41 Ru4 171.6(4) . . ?
O42 C42 Pd2 129.6(3) . . ?
O42 C42 Ru4 139.0(3) . . ?
Pd2 C42 Ru4 91.39(17) . . ?
O43 C43 Ru4 177.3(4) . . ?
O51 C51 Ru5 176.7(4) . . ?
O52 C52 Ru5 166.3(4) . . ?
O53 C53 Ru5 165.5(4) . . ?
C63 C61 C64 106.2(4) . . ?
C63 C61 C62 106.1(4) . . ?
C64 C61 C62 109.8(4) . . ?
C63 C61 P1 112.1(3) . . ?
C64 C61 P1 107.4(3) . . ?
C62 C61 P1 115.0(3) . . ?
C68 C65 C67 108.3(3) . . ?
C68 C65 C66 106.5(3) . . ?
C67 C65 C66 107.8(3) . . ?
C68 C65 P1 108.3(3) . . ?
C67 C65 P1 116.5(3) . . ?
C66 C65 P1 109.0(3) . . ?
C72 C69 C70 104.2(4) . . ?
C72 C69 C71 108.4(4) . . ?
C70 C69 C71 107.5(3) . . ?
C72 C69 P1 109.8(3) . . ?
C70 C69 P1 109.2(3) . . ?
C71 C69 P1 116.9(3) . . ?
C74 C73 C76 107.2(4) . . ?
C74 C73 C75 109.7(4) . . ?
C76 C73 C75 105.8(4) . . ?
C74 C73 P2 114.1(3) . . ?
C76 C73 P2 111.5(3) . . ?
C75 C73 P2 108.3(3) . . ?
C80 C77 C79 106.6(4) . . ?
C80 C77 C78 108.7(4) . . ?
C79 C77 C78 108.7(4) . . ?
C80 C77 P2 106.8(3) . . ?
C79 C77 P2 109.2(3) . . ?
C78 C77 P2 116.3(3) . . ?
C83 C81 C82 106.7(4) . . ?
C83 C81 C84 105.8(4) . . ?
C82 C81 C84 109.1(4) . . ?
C83 C81 P2 110.3(3) . . ?
C82 C81 P2 117.0(3) . . ?
C84 C81 P2 107.4(3) . . ?
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 C11 2.057(4) . ?
Pd1 C1 2.128(4) . ?
Pd1 P1 2.4591(11) . ?
Pd1 Ru1 2.7868(5) . ?
Pd1 Ru4 3.1229(5) . ?
Pd1 Ru3 3.1828(5) . ?
Pd2 C42 1.967(4) . ?
Pd2 P2 2.4175(11) . ?
Pd2 Ru4 2.8694(5) . ?
Pd2 Ru3 2.9251(5) . ?
Pd2 Ru5 2.9959(5) . ?
Ru1 C13 1.886(4) . ?
Ru1 C12 1.905(5) . ?
Ru1 C11 1.984(5) . ?
Ru1 C1 2.016(4) . ?
Ru1 Ru5 2.8965(5) . ?
Ru1 Ru2 2.9031(5) . ?
Ru1 Ru4 2.9233(5) . ?
Ru2 C22 1.900(5) . ?
Ru2 C21 1.911(5) . ?
Ru2 C23 1.914(5) . ?
Ru2 C1 2.095(3) . ?
Ru2 Ru5 2.7876(5) . ?
Ru2 Ru3 2.8364(5) . ?
Ru3 C31 1.898(4) . ?
Ru3 C33 1.907(4) . ?
Ru3 C32 1.918(4) . ?
Ru3 C1 2.032(4) . ?
Ru3 Ru5 2.9171(5) . ?
Ru3 Ru4 2.9278(4) . ?
Ru4 C43 1.875(5) . ?
Ru4 C41 1.884(5) . ?
Ru4 C42 2.042(4) . ?
Ru4 C1 2.073(4) . ?
Ru4 Ru5 2.8058(5) . ?
Ru5 C53 1.898(4) . ?
Ru5 C51 1.912(5) . ?
Ru5 C52 1.915(5) . ?
Ru5 C1 2.162(4) . ?
P1 C65 1.909(4) . ?
P1 C69 1.910(4) . ?
P1 C61 1.912(4) . ?
P2 C81 1.899(4) . ?
P2 C73 1.910(4) . ?
P2 C77 1.913(4) . ?
O11 C11 1.156(6) . ?
O12 C12 1.133(5) . ?
O13 C13 1.134(5) . ?
O21 C21 1.129(5) . ?
O22 C22 1.141(5) . ?
O23 C23 1.125(5) . ?
O31 C31 1.131(5) . ?
O32 C32 1.129(5) . ?
O33 C33 1.144(5) . ?
O41 C41 1.138(5) . ?
O42 C42 1.169(5) . ?
O43 C43 1.147(5) . ?
O51 C51 1.137(5) . ?
O52 C52 1.151(5) . ?
O53 C53 1.141(5) . ?
C61 C63 1.535(6) . ?
C61 C64 1.538(7) . ?
C61 C62 1.541(7) . ?
C65 C68 1.527(6) . ?
C65 C67 1.535(6) . ?
C65 C66 1.538(5) . ?
C69 C72 1.522(6) . ?
C69 C70 1.525(5) . ?
C69 C71 1.532(6) . ?
C73 C74 1.523(6) . ?
C73 C76 1.533(6) . ?
C73 C75 1.533(6) . ?
C77 C80 1.524(6) . ?
C77 C79 1.538(6) . ?
C77 C78 1.538(6) . ?
C81 C83 1.534(6) . ?
C81 C82 1.544(6) . ?
C81 C84 1.544(6) . ?
