#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/51/4075149.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_4075149
loop_
_publ_author_name
'Amitsuka, Takahiko'
'Seino, Hidetake'
'Hidai, Masanobu'
'Mizobe, Yasushi'
_publ_section_title
;
 Mixed-Metal Sulfido Clusters Containing Noble Metals and Group 15 Metals.
 Stepwise Construction of Bimetallic and Trimetallic Ru2MS2(M = Sb, Bi),
 Ru2PdSbS2, and Ru2Pd2SbS2Cores
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3034
_journal_paper_doi               10.1021/om060071s
_journal_volume                  25
_journal_year                    2006
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C40 H50 Cl4 P Pd S2 Ru2 Sb '
_chemical_formula_sum            'C40 H50 Cl4 P Pd Ru2 S2 Sb'
_chemical_formula_weight         1198.03
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.475(9)
_cell_length_b                   9.905(3)
_cell_length_c                   18.476(7)
_cell_measurement_reflns_used    7692
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.0
_cell_volume                     4479(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9814
_diffrn_measured_fraction_theta_max 0.9814
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36795
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2360.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.84
_refine_diff_density_min         -2.05
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3772 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.42(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     527
_refine_ls_number_reflns         9989
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 0.2900σ(Fo²) + 0.0200]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                4662
_reflns_number_total             9989
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om060071ssi20060417_110316.cif
_cod_data_source_block           '__[(Cp^Ru)2{PdCl(PPh3)}(SbCl2)S2HCl]_(4)'
_cod_original_cell_volume        4478.8(27)
_cod_original_formula_sum        'C40 H50 Cl4 P Pd S2 Ru2 Sb '
_cod_database_code               4075149
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 1/2+X,1/2-Y,+Z
4 -X,-Y,1/2+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
Sb(1) Sb 0.09335(3) 0.51064(6) 0.08133(10) 0.0551(2) Uani 1.00 1 d .
Pd(1) Pd 0.22908(3) 0.37117(7) 0.12378(10) 0.0428(2) Uani 1.00 1 d .
Ru(1) Ru 0.14193(3) 0.19134(7) 0.14620(9) 0.0375(2) Uani 1.00 1 d .
Ru(2) Ru 0.14468(4) 0.19355(8) -0.00676(9) 0.0392(2) Uani 1.00 1 d .
Cl(1) Cl 0.2215(2) 0.5583(3) 0.2024(2) 0.0755(11) Uani 1.00 1 d .
Cl(2) Cl 0.16782(12) 0.4319(2) -0.0256(2) 0.0575(8) Uani 1.00 1 d .
Cl(3) Cl 0.0200(2) 0.5202(4) 0.1696(3) 0.100(2) Uani 1.00 1 d .
Cl(4) Cl 0.0332(2) 0.5869(3) -0.0143(3) 0.0855(12) Uani 1.00 1 d .
S(1) S 0.07509(10) 0.2695(2) 0.0678(2) 0.0460(6) Uani 1.00 1 d .
S(2) S 0.21600(9) 0.1670(2) 0.0743(2) 0.0410(6) Uani 1.00 1 d .
P(1) P 0.32000(11) 0.3877(2) 0.0998(2) 0.0472(8) Uani 1.00 1 d .
C(1) C 0.1729(5) 0.1366(13) 0.2535(6) 0.056(4) Uani 1.00 1 d .
C(2) C 0.1208(7) 0.2030(13) 0.2607(7) 0.068(4) Uani 1.00 1 d .
C(3) C 0.0817(5) 0.1155(13) 0.2293(6) 0.055(4) Uani 1.00 1 d .
C(4) C 0.1082(7) 0.0044(11) 0.1987(6) 0.066(4) Uani 1.00 1 d .
C(5) C 0.1641(6) 0.0175(11) 0.2137(6) 0.054(4) Uani 1.00 1 d .
C(6) C 0.2257(6) 0.182(2) 0.2871(7) 0.077(5) Uani 1.00 1 d .
C(7) C 0.2321(13) 0.134(3) 0.361(2) 0.094(10) Uani 0.55 1 d P
C(8) C 0.1091(7) 0.324(1) 0.3075(7) 0.084(5) Uani 1.00 1 d .
C(9) C 0.0198(5) 0.144(2) 0.2282(10) 0.102(6) Uani 1.00 1 d .
C(10) C 0.0784(7) -0.122(1) 0.1701(8) 0.108(6) Uani 1.00 1 d .
C(11) C 0.2100(8) -0.087(1) 0.1965(9) 0.110(7) Uani 1.00 1 d .
C(12) C 0.1012(5) 0.1605(10) -0.1083(6) 0.049(3) Uani 1.00 1 d .
C(13) C 0.1569(6) 0.1573(12) -0.1259(7) 0.065(4) Uani 1.00 1 d .
C(14) C 0.1791(6) 0.0486(12) -0.0865(7) 0.057(4) Uani 1.00 1 d .
C(15) C 0.1414(6) -0.0176(10) -0.0458(6) 0.058(4) Uani 1.00 1 d .
C(16) C 0.0903(5) 0.0505(11) -0.0579(6) 0.055(4) Uani 1.00 1 d .
C(17) C 0.0594(6) 0.256(1) -0.1389(7) 0.071(4) Uani 1.00 1 d .
C(18) C 0.040(1) 0.209(2) -0.209(2) 0.114(11) Uani 0.60 1 d P
C(19) C 0.1850(7) 0.249(2) -0.1789(8) 0.091(5) Uani 1.00 1 d .
C(20) C 0.2394(6) 0.006(1) -0.0928(7) 0.083(5) Uani 1.00 1 d .
C(21) C 0.1499(6) -0.1453(11) -0.0053(7) 0.074(4) Uani 1.00 1 d .
C(22) C 0.0340(6) 0.006(1) -0.0309(8) 0.085(5) Uani 1.00 1 d .
C(23) C 0.3524(4) 0.3037(9) 0.1748(6) 0.046(3) Uani 1.00 1 d .
C(24) C 0.3679(5) 0.3702(11) 0.2374(6) 0.050(3) Uani 1.00 1 d .
C(25) C 0.3863(5) 0.297(1) 0.2965(8) 0.068(4) Uani 1.00 1 d .
C(26) C 0.3910(6) 0.158(1) 0.2965(8) 0.067(4) Uani 1.00 1 d .
C(27) C 0.3756(6) 0.092(1) 0.2326(8) 0.074(5) Uani 1.00 1 d .
C(28) C 0.3552(5) 0.1614(11) 0.1727(7) 0.063(4) Uani 1.00 1 d .
C(29) C 0.3488(4) 0.3130(11) 0.0186(7) 0.050(3) Uani 1.00 1 d .
C(30) C 0.3982(6) 0.2400(13) 0.0164(8) 0.077(5) Uani 1.00 1 d .
C(31) C 0.4195(7) 0.186(2) -0.0434(9) 0.090(6) Uani 1.00 1 d .
C(32) C 0.3917(8) 0.206(2) -0.1101(11) 0.115(8) Uani 1.00 1 d .
C(33) C 0.3433(8) 0.276(2) -0.1069(10) 0.122(8) Uani 1.00 1 d .
C(34) C 0.3201(7) 0.323(2) -0.0451(9) 0.109(7) Uani 1.00 1 d .
C(35) C 0.3504(4) 0.5567(9) 0.0952(6) 0.052(3) Uani 1.00 1 d .
C(36) C 0.3151(5) 0.6671(11) 0.0805(10) 0.081(4) Uani 1.00 1 d .
C(37) C 0.3374(5) 0.7971(10) 0.0744(11) 0.085(5) Uani 1.00 1 d .
C(38) C 0.3916(5) 0.8169(11) 0.0781(11) 0.083(5) Uani 1.00 1 d .
C(39) C 0.4249(5) 0.7075(11) 0.0907(9) 0.084(5) Uani 1.00 1 d .
C(40) C 0.4052(4) 0.5801(10) 0.1001(7) 0.064(4) Uani 1.00 1 d .
C(47) C 0.103(2) 0.284(3) 0.382(2) 0.092(12) Uani 0.45 1 d P
C(48) C -0.004(2) -0.067(4) -0.078(2) 0.088(11) Uiso 0.40 1 d P
H(1) H 0.2554 0.1491 0.2591 0.092 Uiso 1.00 1 c R
H(2) H 0.2261 0.2775 0.2872 0.093 Uiso 1.00 1 c R
H(3) H 0.2165 0.1978 0.3936 0.113 Uiso 0.55 1 c R
H(4) H 0.2698 0.1233 0.3719 0.113 Uiso 0.55 1 c R
H(5) H 0.2141 0.0497 0.3664 0.113 Uiso 0.55 1 c R
H(6) H 0.1382 0.3871 0.3041 0.101 Uiso 1.00 1 c R
H(7) H 0.0763 0.3646 0.2907 0.101 Uiso 1.00 1 c R
H(8) H 0.0111 0.2260 0.2523 0.122 Uiso 1.00 1 c R
H(9) H 0.0011 0.0713 0.2508 0.122 Uiso 1.00 1 c R
H(10) H 0.0089 0.1500 0.1789 0.122 Uiso 1.00 1 c R
H(11) H 0.0401 -0.1059 0.1716 0.129 Uiso 1.00 1 c R
H(12) H 0.0869 -0.1982 0.1992 0.129 Uiso 1.00 1 c R
H(13) H 0.0893 -0.1387 0.1216 0.129 Uiso 1.00 1 c R
H(14) H 0.1948 -0.1594 0.1692 0.132 Uiso 1.00 1 c R
H(15) H 0.2248 -0.1216 0.2403 0.132 Uiso 1.00 1 c R
H(16) H 0.2380 -0.0450 0.1691 0.132 Uiso 1.00 1 c R
H(17) H 0.0296 0.2626 -0.1061 0.085 Uiso 1.00 1 c R
H(18) H 0.0755 0.3423 -0.1452 0.085 Uiso 1.00 1 c R
H(19) H 0.0626 0.2442 -0.2464 0.137 Uiso 0.60 1 c R
H(20) H 0.0036 0.2370 -0.2160 0.137 Uiso 0.60 1 c R
H(21) H 0.0422 0.1135 -0.2090 0.137 Uiso 0.60 1 c R
H(22) H 0.1594 0.3104 -0.1991 0.109 Uiso 1.00 1 c R
H(23) H 0.2015 0.1979 -0.2166 0.109 Uiso 1.00 1 c R
H(24) H 0.2124 0.2976 -0.1535 0.109 Uiso 1.00 1 c R
H(25) H 0.2579 0.0644 -0.1253 0.100 Uiso 1.00 1 c R
H(26) H 0.2414 -0.0843 -0.1104 0.100 Uiso 1.00 1 c R
H(27) H 0.2562 0.0104 -0.0465 0.100 Uiso 1.00 1 c R
H(28) H 0.1875 -0.1688 -0.0091 0.089 Uiso 1.00 1 c R
H(29) H 0.1282 -0.2158 -0.0249 0.089 Uiso 1.00 1 c R
H(30) H 0.1407 -0.1322 0.0441 0.089 Uiso 1.00 1 c R
H(31) H 0.0397 -0.0434 0.0124 0.102 Uiso 1.00 1 c R
H(32) H 0.0146 0.0871 -0.0200 0.102 Uiso 1.00 1 c R
H(33) H 0.3655 0.4659 0.2396 0.060 Uiso 1.00 1 c R
H(34) H 0.3961 0.3459 0.3388 0.082 Uiso 1.00 1 c R
H(35) H 0.4046 0.1106 0.3374 0.081 Uiso 1.00 1 c R
H(36) H 0.3791 -0.0038 0.2305 0.089 Uiso 1.00 1 c R
H(37) H 0.3438 0.1141 0.1306 0.075 Uiso 1.00 1 c R
H(38) H 0.4172 0.2287 0.0608 0.092 Uiso 1.00 1 c R
H(39) H 0.4525 0.1353 -0.0420 0.108 Uiso 1.00 1 c R
H(40) H 0.4054 0.1737 -0.1549 0.138 Uiso 1.00 1 c R
H(41) H 0.3239 0.2902 -0.1509 0.147 Uiso 1.00 1 c R
H(42) H 0.2854 0.3662 -0.0453 0.131 Uiso 1.00 1 c R
H(43) H 0.2770 0.6530 0.0747 0.097 Uiso 1.00 1 c R
H(44) H 0.3135 0.8721 0.0686 0.102 Uiso 1.00 1 c R
H(45) H 0.4062 0.9048 0.0711 0.099 Uiso 1.00 1 c R
H(46) H 0.4633 0.7207 0.0915 0.100 Uiso 1.00 1 c R
H(47) H 0.4290 0.5074 0.1117 0.076 Uiso 1.00 1 c R
H(48) H 0.0654 0.2612 0.3908 0.111 Uiso 0.45 1 c R
H(49) H 0.1132 0.3546 0.4139 0.111 Uiso 0.45 1 c R
H(50) H 0.1248 0.2068 0.3909 0.111 Uiso 0.45 1 c R
H(51) H -0.0262 -0.0097 -0.1065 0.105 Uiso 0.40 1 c R
H(52) H -0.0267 -0.1230 -0.0485 0.105 Uiso 0.40 1 c R
H(53) H 0.0178 -0.1225 -0.1082 0.105 Uiso 0.40 1 c R
H(54) H 0.1640 0.3360 0.1490 0.044 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.999 1.007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sb Sb -0.587 1.546
;
International Tables for Crystallography
(1992, 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
Sb(1) Cl(2) Ru(2) 91.0(1)
Cl(3) Sb(1) Cl(2) 165.2(1)
Cl(4) Sb(1) Cl(2) 88.2(1)
S(1) Sb(1) Cl(2) 76.97(9)
Cl(4) Sb(1) Cl(3) 91.6(1)
S(1) Sb(1) Cl(3) 88.4(1)
S(1) Sb(1) Cl(4) 96.8(1)
Sb(1) S(1) Ru(1) 97.7(1)
Sb(1) S(1) Ru(2) 104.1(1)
Pd(1) Ru(1) Ru(2) 80.19(5)
Pd(1) Ru(1) S(1) 103.41(8)
Cl(1) Pd(1) Ru(1) 110.3(1)
Pd(1) Ru(1) S(2) 51.12(6)
S(2) Pd(1) Ru(1) 51.69(7)
P(1) Pd(1) Ru(1) 144.78(7)
Pd(1) Ru(1) C(1) 91.6(3)
Pd(1) Ru(1) C(2) 106.8(4)
Pd(1) Ru(1) C(3) 143.8(3)
Pd(1) Ru(1) C(4) 149.9(4)
Pd(1) Ru(1) C(5) 113.1(3)
S(2) Pd(1) Cl(1) 161.3(1)
P(1) Pd(1) Cl(1) 98.0(1)
Pd(1) S(2) Ru(1) 77.20(9)
Pd(1) S(2) Ru(2) 105.6(1)
P(1) Pd(1) S(2) 97.2(1)
Pd(1) P(1) C(23) 104.3(4)
Pd(1) P(1) C(29) 120.8(4)
Pd(1) P(1) C(35) 118.1(3)
Ru(1) Ru(2) Cl(2) 98.89(9)
Ru(1) Ru(2) S(1) 52.44(9)
S(1) Ru(1) Ru(2) 52.38(9)
Ru(1) Ru(2) S(2) 50.98(8)
S(2) Ru(1) Ru(2) 52.71(9)
C(1) Ru(1) Ru(2) 153.9(3)
C(2) Ru(1) Ru(2) 167.2(4)
C(3) Ru(1) Ru(2) 134.2(3)
C(4) Ru(1) Ru(2) 116.5(3)
C(5) Ru(1) Ru(2) 124.6(3)
Ru(1) Ru(2) C(12) 147.9(3)
Ru(1) Ru(2) C(13) 168.5(3)
Ru(1) Ru(2) C(14) 131.8(3)
Ru(1) Ru(2) C(15) 108.5(3)
Ru(1) Ru(2) C(16) 114.7(3)
Ru(1) S(1) Ru(2) 75.18(9)
S(2) Ru(1) S(1) 103.6(1)
C(1) Ru(1) S(1) 153.2(3)
C(2) Ru(1) S(1) 114.9(4)
C(3) Ru(1) S(1) 94.3(3)
C(4) Ru(1) S(1) 106.6(4)
C(5) Ru(1) S(1) 142.4(3)
Ru(1) S(2) Ru(2) 76.31(8)
C(1) Ru(1) S(2) 103.2(3)
C(2) Ru(1) S(2) 140.0(4)
C(3) Ru(1) S(2) 152.6(3)
C(4) Ru(1) S(2) 117.4(4)
C(5) Ru(1) S(2) 93.0(3)
Ru(1) C(1) C(6) 126.8(9)
Ru(1) C(1) C(2) 70.4(7)
C(2) Ru(1) C(1) 38.5(5)
C(3) Ru(1) C(1) 61.9(4)
C(4) Ru(1) C(1) 62.2(5)
Ru(1) C(1) C(5) 71.4(7)
C(5) Ru(1) C(1) 37.4(4)
Ru(1) C(2) C(1) 71.2(7)
Ru(1) C(2) C(3) 74.3(7)
C(3) Ru(1) C(2) 37.2(5)
C(4) Ru(1) C(2) 62.5(4)
C(5) Ru(1) C(2) 63.2(5)
Ru(1) C(2) C(8) 130.1(9)
Ru(1) C(3) C(2) 68.5(7)
Ru(1) C(3) C(4) 71.6(7)
C(4) Ru(1) C(3) 36.1(5)
C(5) Ru(1) C(3) 60.9(5)
Ru(1) C(3) C(9) 124(1)
Ru(1) C(4) C(3) 72.3(7)
Ru(1) C(4) C(5) 69.5(7)
C(5) Ru(1) C(4) 36.8(5)
Ru(1) C(4) C(10) 134.0(9)
Ru(1) C(5) C(1) 71.2(7)
Ru(1) C(5) C(4) 73.7(7)
Ru(1) C(5) C(11) 125.7(9)
S(1) Ru(2) Cl(2) 86.6(1)
S(2) Ru(2) Cl(2) 91.5(1)
C(12) Ru(2) Cl(2) 97.8(3)
C(13) Ru(2) Cl(2) 89.1(3)
C(14) Ru(2) Cl(2) 116.1(3)
C(15) Ru(2) Cl(2) 150.6(3)
C(16) Ru(2) Cl(2) 135.3(3)
S(2) Ru(2) S(1) 101.9(1)
C(12) Ru(2) S(1) 101.6(3)
C(13) Ru(2) S(1) 137.0(4)
C(14) Ru(2) S(1) 152.0(3)
C(15) Ru(2) S(1) 118.3(4)
C(16) Ru(2) S(1) 91.2(3)
C(12) Ru(2) S(2) 155.1(3)
C(13) Ru(2) S(2) 120.9(4)
C(14) Ru(2) S(2) 94.0(3)
C(15) Ru(2) S(2) 97.5(3)
C(16) Ru(2) S(2) 132.3(3)
Ru(2) C(12) C(13) 74.2(7)
C(13) Ru(2) C(12) 36.9(5)
C(14) Ru(2) C(12) 61.2(5)
C(15) Ru(2) C(12) 63.9(4)
Ru(2) C(12) C(16) 69.7(6)
C(16) Ru(2) C(12) 39.2(4)
Ru(2) C(12) C(17) 124.1(8)
Ru(2) C(13) C(12) 68.9(7)
Ru(2) C(13) C(14) 70.6(7)
C(14) Ru(2) C(13) 36.7(4)
C(15) Ru(2) C(13) 62.3(4)
C(16) Ru(2) C(13) 63.3(5)
Ru(2) C(13) C(19) 127.1(9)
Ru(2) C(14) C(13) 72.7(7)
Ru(2) C(14) C(15) 71.8(7)
C(15) Ru(2) C(14) 35.7(5)
C(16) Ru(2) C(14) 61.4(5)
Ru(2) C(14) C(20) 126.3(9)
Ru(2) C(15) C(14) 72.6(6)
Ru(2) C(15) C(16) 68.9(6)
C(16) Ru(2) C(15) 38.4(5)
Ru(2) C(15) C(21) 129.5(8)
Ru(2) C(16) C(12) 71.1(6)
Ru(2) C(16) C(15) 72.7(7)
Ru(2) C(16) C(22) 126.8(8)
C(29) P(1) C(23) 106.0(5)
C(35) P(1) C(23) 106.2(5)
P(1) C(23) C(24) 122.9(8)
P(1) C(23) C(28) 117.6(9)
C(35) P(1) C(29) 100.2(5)
P(1) C(29) C(34) 118(1)
P(1) C(29) C(30) 124(1)
P(1) C(35) C(36) 117.7(8)
P(1) C(35) C(40) 123.4(8)
C(6) C(1) C(2) 126(1)
C(1) C(2) C(3) 106(1)
C(5) C(1) C(2) 107(1)
C(1) C(2) C(8) 125(1)
C(6) C(1) C(5) 126(1)
C(1) C(5) C(4) 109(1)
C(1) C(5) C(11) 123(1)
C(1) C(6) C(7) 112(1)
C(2) C(3) C(4) 109(1)
C(8) C(2) C(3) 126(1)
C(2) C(3) C(9) 123(1)
C(2) C(8) C(47) 110(1)
C(3) C(4) C(5) 107(1)
C(9) C(3) C(4) 126(1)
C(3) C(4) C(10) 123(1)
C(10) C(4) C(5) 127(1)
C(4) C(5) C(11) 126(1)
C(12) C(13) C(14) 105(1)
C(16) C(12) C(13) 108(1)
C(17) C(12) C(13) 126(1)
C(12) C(13) C(19) 125(1)
C(12) C(16) C(15) 106(1)
C(17) C(12) C(16) 125(1)
C(12) C(16) C(22) 125(1)
C(12) C(17) C(18) 110(1)
C(13) C(14) C(15) 113(1)
C(19) C(13) C(14) 128(1)
C(13) C(14) C(20) 122(1)
C(14) C(15) C(16) 106(1)
C(20) C(14) C(15) 124(1)
C(14) C(15) C(21) 126(1)
C(21) C(15) C(16) 126(1)
C(15) C(16) C(22) 126(1)
C(16) C(22) C(48) 121(1)
C(28) C(23) C(24) 118(1)
C(23) C(24) C(25) 119(1)
C(23) C(28) C(27) 119(1)
C(24) C(25) C(26) 123(1)
C(25) C(26) C(27) 116(1)
C(26) C(27) C(28) 122(1)
C(34) C(29) C(30) 116(1)
C(29) C(30) C(31) 124(1)
C(29) C(34) C(33) 118(1)
C(30) C(31) C(32) 118(1)
C(31) C(32) C(33) 116(1)
C(32) C(33) C(34) 124(1)
C(40) C(35) C(36) 118.7(9)
C(35) C(36) C(37) 119(1)
C(35) C(40) C(39) 119(1)
C(36) C(37) C(38) 120(1)
C(37) C(38) C(39) 118(1)
C(38) C(39) C(40) 122(1)
Pd(1) Ru(1) H(54) 31.1802
H(54) Pd(1) Ru(1) 27.8897
H(54) Pd(1) Cl(1) 85.3387
H(54) Pd(1) S(2) 78.0365
H(54) Pd(1) P(1) 170.8003
Pd(1) H(54) Ru(1) 120.9300
H(54) Ru(1) Ru(2) 91.0382
H(54) Ru(1) S(1) 87.5625
H(54) Ru(1) S(2) 80.6197
H(54) Ru(1) C(1) 94.5046
H(54) Ru(1) C(2) 90.0766
H(54) Ru(1) C(3) 121.2507
H(54) Ru(1) C(4) 152.2996
H(54) Ru(1) C(5) 128.8359
C(1) C(6) H(1) 109.4433
C(1) C(6) H(2) 107.8657
C(2) C(8) H(6) 110.0361
C(2) C(8) H(7) 108.1288
C(3) C(9) H(8) 111.8734
C(3) C(9) H(10) 107.3450
C(3) C(9) H(9) 109.1613
C(4) C(10) H(13) 109.3732
C(4) C(10) H(11) 108.7260
C(4) C(10) H(12) 110.2990
C(5) C(11) H(14) 109.0778
C(5) C(11) H(16) 109.5175
C(5) C(11) H(15) 109.8138
H(1) C(6) C(7) 108.6728
H(2) C(6) C(7) 108.6720
C(6) C(7) H(3) 109.4694
C(6) C(7) H(4) 109.7041
C(6) C(7) H(5) 109.2429
H(2) C(6) H(1) 109.4579
H(4) C(7) H(3) 109.4707
H(5) C(7) H(3) 109.4745
H(5) C(7) H(4) 109.4654
H(6) C(8) C(47) 109.1258
H(7) C(8) C(47) 109.5737
C(8) C(47) H(50) 108.5090
C(8) C(47) H(48) 109.2052
C(8) C(47) H(49) 110.6869
H(7) C(8) H(6) 109.4564
H(10) C(9) H(8) 109.4707
H(9) C(9) H(8) 109.4779
H(10) C(9) H(9) 109.4671
H(13) C(10) H(11) 109.4785
H(12) C(10) H(11) 109.4768
H(13) C(10) H(12) 109.4701
H(16) C(11) H(14) 109.4814
H(15) C(11) H(14) 109.4694
H(16) C(11) H(15) 109.4666
C(12) C(17) H(17) 109.0508
C(12) C(17) H(18) 109.3124
C(13) C(19) H(22) 109.9682
C(13) C(19) H(24) 107.8388
C(13) C(19) H(23) 110.5832
C(14) C(20) H(25) 109.5891
C(14) C(20) H(27) 109.3264
C(14) C(20) H(26) 109.4946
C(15) C(21) H(30) 109.5798
C(15) C(21) H(28) 107.9264
C(15) C(21) H(29) 110.8867
C(16) C(22) H(31) 106.8648
C(16) C(22) H(32) 106.1471
H(17) C(17) C(18) 110.1197
H(18) C(17) C(18) 108.0988
C(17) C(18) H(19) 110.6389
C(17) C(18) H(20) 109.8770
C(17) C(18) H(21) 107.8783
H(18) C(17) H(17) 109.4672
H(20) C(18) H(19) 109.4729
H(21) C(18) H(19) 109.4695
H(21) C(18) H(20) 109.4780
H(24) C(19) H(22) 109.4754
H(23) C(19) H(22) 109.4745
H(24) C(19) H(23) 109.4741
H(27) C(20) H(25) 109.4772
H(26) C(20) H(25) 109.4680
H(27) C(20) H(26) 109.4719
H(30) C(21) H(28) 109.4779
H(29) C(21) H(28) 109.4711
H(30) C(21) H(29) 109.4718
H(31) C(22) C(48) 109.3252
H(32) C(22) C(48) 103.1710
C(22) C(48) H(51) 113.0798
C(22) C(48) H(53) 106.2340
C(22) C(48) H(52) 109.0245
H(32) C(22) H(31) 109.4553
C(23) C(24) H(33) 119.5747
C(23) C(28) H(37) 120.0067
H(33) C(24) C(25) 120.4853
C(24) C(25) H(34) 117.6467
H(34) C(25) C(26) 119.1750
C(25) C(26) H(35) 121.3360
H(35) C(26) C(27) 122.2333
C(26) C(27) H(36) 118.3994
C(27) C(28) H(37) 120.6149
H(36) C(27) C(28) 119.5040
C(29) C(30) H(38) 117.1298
C(29) C(34) H(42) 119.6635
H(38) C(30) C(31) 118.3318
C(30) C(31) H(39) 121.4692
H(39) C(31) C(32) 120.4061
C(31) C(32) H(40) 122.4207
C(32) C(33) H(41) 117.7209
H(40) C(32) C(33) 120.9620
C(33) C(34) H(42) 121.4243
H(41) C(33) C(34) 117.5961
C(35) C(36) H(43) 120.4304
C(35) C(40) H(47) 119.2632
H(43) C(36) C(37) 120.4525
C(36) C(37) H(44) 119.2320
H(44) C(37) C(38) 119.8801
C(37) C(38) H(45) 119.9368
H(45) C(38) C(39) 121.4372
C(38) C(39) H(46) 118.7401
C(39) C(40) H(47) 120.9390
H(46) C(39) C(40) 118.3978
H(50) C(47) H(48) 109.4762
H(49) C(47) H(48) 109.4751
H(50) C(47) H(49) 109.4674
H(53) C(48) H(51) 109.4816
H(52) C(48) H(51) 109.4638
H(53) C(48) H(52) 109.4719
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sb(1) Cl(2) 2.798(3)
Sb(1) Cl(3) 2.428(5)
Sb(1) Cl(4) 2.421(4)
Sb(1) S(1) 2.442(2)
Pd(1) Ru(1) 2.810(1)
Pd(1) Cl(1) 2.362(4)
Pd(1) S(2) 2.243(3)
Pd(1) P(1) 2.275(3)
Ru(1) Ru(2) 2.827(2)
Ru(1) S(1) 2.318(3)
Ru(1) S(2) 2.261(3)
Ru(1) C(1) 2.19(1)
Ru(1) C(2) 2.18(1)
Ru(1) C(3) 2.26(1)
Ru(1) C(4) 2.25(1)
Ru(1) C(5) 2.19(1)
Ru(2) Cl(2) 2.452(3)
Ru(2) S(1) 2.316(3)
Ru(2) S(2) 2.315(3)
Ru(2) C(12) 2.18(1)
Ru(2) C(13) 2.25(1)
Ru(2) C(14) 2.22(1)
Ru(2) C(15) 2.21(1)
Ru(2) C(16) 2.16(1)
P(1) C(23) 1.80(1)
P(1) C(29) 1.82(1)
P(1) C(35) 1.83(1)
C(1) C(2) 1.44(2)
C(1) C(5) 1.41(2)
C(1) C(6) 1.50(2)
C(2) C(3) 1.42(2)
C(2) C(8) 1.51(2)
C(3) C(4) 1.40(2)
C(3) C(9) 1.54(2)
C(4) C(5) 1.40(2)
C(4) C(10) 1.54(2)
C(5) C(11) 1.56(2)
C(6) C(7) 1.46(3)
C(8) C(47) 1.45(3)
C(12) C(13) 1.40(2)
C(12) C(16) 1.46(2)
C(12) C(17) 1.50(2)
C(13) C(14) 1.41(2)
C(13) C(19) 1.50(2)
C(14) C(15) 1.36(2)
C(14) C(20) 1.54(2)
C(15) C(16) 1.44(2)
C(15) C(21) 1.48(2)
C(16) C(22) 1.53(2)
C(17) C(18) 1.45(3)
C(19) C(13) 1.50(2)
C(22) C(16) 1.53(2)
C(22) C(48) 1.47(4)
C(23) C(24) 1.39(2)
C(23) C(28) 1.41(1)
C(24) C(25) 1.39(2)
C(25) C(26) 1.38(2)
C(26) C(27) 1.40(2)
C(27) C(28) 1.40(2)
C(29) C(30) 1.41(2)
C(29) C(34) 1.37(2)
C(30) C(31) 1.34(2)
C(31) C(32) 1.42(3)
C(32) C(33) 1.37(3)
C(33) C(34) 1.36(3)
C(35) C(36) 1.42(1)
C(35) C(40) 1.36(1)
C(36) C(37) 1.40(2)
C(37) C(38) 1.34(2)
C(38) C(39) 1.38(2)
C(39) C(40) 1.36(2)
C(48) C(22) 1.47(4)
Pd(1) H(54) 1.6957
Ru(1) H(54) 1.5321
C(6) H(1) 0.9500
C(6) H(2) 0.9500
C(7) H(3) 0.9500
C(7) H(4) 0.9501
C(7) H(5) 0.9499
C(8) H(6) 0.9499
C(8) H(7) 0.9499
C(9) H(8) 0.9500
C(9) H(9) 0.9500
C(9) H(10) 0.9500
C(10) H(11) 0.9499
C(10) H(12) 0.9500
C(10) H(13) 0.9501
C(11) H(14) 0.9499
C(11) H(15) 0.9501
C(11) H(16) 0.9501
C(17) H(17) 0.9501
C(17) H(18) 0.9501
C(18) H(19) 0.9500
C(18) H(20) 0.9500
C(18) H(21) 0.9500
C(19) H(22) 0.9500
C(19) H(23) 0.9499
C(19) H(24) 0.9498
C(20) H(25) 0.9501
C(20) H(26) 0.9500
C(20) H(27) 0.9500
C(21) H(28) 0.9501
C(21) H(29) 0.9500
C(21) H(30) 0.9500
C(22) H(31) 0.9500
C(22) H(32) 0.9500
C(24) H(33) 0.9500
C(25) H(34) 0.9500
C(26) H(35) 0.9500
C(27) H(36) 0.9500
C(28) H(37) 0.9499
C(30) H(38) 0.9500
C(31) H(39) 0.9500
C(32) H(40) 0.9499
C(33) H(41) 0.9502
C(34) H(42) 0.9501
C(36) H(43) 0.9500
C(37) H(44) 0.9499
C(38) H(45) 0.9500
C(39) H(46) 0.9500
C(40) H(47) 0.9500
C(47) H(48) 0.9499
C(47) H(49) 0.9500
C(47) H(50) 0.9500
C(48) H(51) 0.9501
C(48) H(52) 0.9501
C(48) H(53) 0.9500
H(9) C(9) 0.9500
H(20) C(18) 0.9500
H(22) C(19) 0.9500
H(23) C(19) 0.9499
H(24) C(19) 0.9498
H(31) C(22) 0.9500
H(32) C(22) 0.9500
H(36) C(27) 0.9500
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
Sb(1) Pd(1) 3.682(1)
Sb(1) Ru(1) 3.585(1)
Sb(1) Ru(2) 3.754(1)
Pd(1) Ru(2) 3.630(2)
Pd(1) Cl(2) 3.197(4)
