#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/8/8000009.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_8000009
_publ_section_title
;
 Alkylation of Nonbridging Thiolato Groups in an S-bridged
 CoIIIPdIICoIII Trinuclear Complex: Control of Geometrical Isomerism by
 Tuning Trans Influence Due to Sulfur Donors
;
_chemical_formula_sum 'C26 H68 Cl4 Co2 N6 O9 Pd S6'
loop_
_publ_author_name
 'Yu Chikamoto'
 'Masakazu Hirotsu'
 'Tatsuya Kawamoto'
 'Takumi Konno'
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            362
_cell_measurement_temperature  296(2)
_diffrn_ambient_temperature    296(2)
_cell_length_a       13.024(2)
_cell_length_b       16.762(3)
_cell_length_c       12.618(2)
_cell_angle_alpha    111.309(14)
_cell_angle_beta     98.741(15)
_cell_angle_gamma    104.056(14)
_cell_volume          2399.89
_symmetry_space_group_name_H-M    'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 1 1.01450(4) 0.29482(3) 0.23989(4) 1 0.04556(17) Uani d .
Co1 1 1.23850(7) 0.28729(5) 0.39975(7) 1 0.0472(2) Uani d .
Co2 1 0.80261(7) 0.30484(5) 0.06652(7) 1 0.0433(2) Uani d .
Cl1 1 1.3225(3) 0.1274(2) 0.0011(3) 1 0.1272(10) Uiso d .
Cl2 1 1.5468(5) 0.2373(4) 0.1733(6) 0.50 0.1155(18) Uiso d P
Cl3 1 1.41407(17) 0.56501(14) -0.35675(18) 1 0.0737(5) Uiso d .
Cl4 1 1.13375(17) 0.43650(14) 0.01876(19) 1 0.0748(5) Uiso d .
Cl5 1 0.7494(7) 0.5629(6) 0.1960(7) 0.50 0.145(2) Uiso d P
S1 1 1.11653(14) 0.36286(11) 0.43743(14) 1 0.0519(4) Uani d .
S2 1 1.15429(14) 0.23464(11) 0.20845(14) 1 0.0532(4) Uani d .
S3 1 1.36337(14) 0.21268(11) 0.35925(16) 1 0.0556(4) Uani d .
S4 1 0.93233(13) 0.23818(11) 0.04035(13) 1 0.0483(4) Uani d .
S5 1 0.86012(14) 0.34083(11) 0.26142(14) 1 0.0494(4) Uani d .
S6 1 0.74248(14) 0.26253(12) -0.12987(15) 1 0.0554(4) Uani d .
O1 1 0.1866(9) 0.0314(6) 0.5325(8) 0.90 0.113(3) Uiso d P
O2 1 0.116(8) 0.008(6) 0.511(8) 0.10 0.09(2) Uiso d P
O3 1 0.8156(10) 0.0080(8) 0.2424(10) 0.80 0.134(4) Uiso d P
O4 1 0.801(5) -0.046(5) 0.264(6) 0.20 0.19(2) Uiso d P
O5 1 0.101(4) 0.227(4) 0.833(5) 0.25 0.189(19) Uiso d P
O6 1 0.0696(11) 0.2551(10) 0.7800(13) 0.75 0.150(5) Uiso d P
O7 1 1.0525(12) -0.0379(10) 0.2775(13) 0.50 0.102(4) Uiso d P
O8 1 1.0805(14) -0.0966(12) 0.2638(14) 0.50 0.110(4) Uiso d P
O9 1 0.2555(14) 0.1855(13) 0.6650(15) 0.40 0.066(3) Uiso d P
O10 1 0.217(3) 0.2254(19) 0.679(2) 0.30 0.097(7) Uiso d P
O11 1 0.311(4) 0.240(3) 0.733(5) 0.30 0.210(18) Uiso d P
O12 1 0.9988(14) 0.0162(12) 0.1360(17) 0.30 0.066(4) Uiso d P
O13 1 0.9489(16) -0.0310(14) 0.0263(18) 0.30 0.087(5) Uiso d P
O14 1 1.0197(12) 0.0219(10) 0.2004(14) 0.40 0.075(4) Uiso d P
O15 1 0.340(2) 0.3004(19) 0.931(2) 0.35 0.136(8) Uiso d P
O16 1 0.364(2) 0.4146(19) 0.997(2) 0.35 0.147(9) Uiso d P
O17 1 0.355(2) 0.249(2) 0.867(3) 0.30 0.122(8) Uiso d P
O18 1 0.489(3) 0.514(3) 0.094(3) 0.25 0.114(10) Uiso d P
O19 1 0.5153(17) 0.5096(13) 0.1646(18) 0.40 0.104(5) Uiso d P
O20 1 0.440(3) 0.476(3) 0.109(4) 0.20 0.105(11) Uiso d P
O21 1 0.561(4) 0.568(3) 0.131(4) 0.15 0.097(13) Uiso d P
O22 1 0.073(5) -0.011(4) 0.470(6) 0.25 0.21(3) Uiso d P
O23 1 0.008(9) -0.147(7) 0.242(9) 0.10 0.15(3) Uiso d P
O24 1 1.343(7) 0.454(5) -0.163(7) 0.15 0.17(3) Uiso d P
O25 1 0.818(4) -0.175(4) 0.353(5) 0.25 0.165(18) Uiso d P
O26 1 0.773(3) -0.138(2) 0.376(3) 0.25 0.087(8) Uiso d P
N1 1 1.1328(5) 0.1867(4) 0.4149(6) 1 0.0626(15) Uani d .
H1A 1 1.1175 0.1361 0.3487 1 0.075 Uiso calc R
H1B 1 1.1664 0.1773 0.4750 1 0.075 Uiso calc R
N2 1 1.3343(5) 0.3911(4) 0.3850(5) 1 0.0570(14) Uani d .
H2A 1 1.3463 0.4413 0.4507 1 0.068 Uiso calc R
H2B 1 1.3996 0.3827 0.3811 1 0.068 Uiso calc R
N3 1 1.3221(5) 0.3391(4) 0.5699(5) 1 0.0692(16) Uani d .
H3A 1 1.3291 0.3982 0.6039 1 0.083 Uiso calc R
H3B 1 1.2836 0.3111 0.6072 1 0.083 Uiso calc R
N4 1 0.7018(4) 0.1869(3) 0.0455(5) 1 0.0549(13) Uani d .
H4A 1 0.6587 0.1977 0.0949 1 0.066 Uiso calc R
H4B 1 0.6580 0.1590 -0.0286 1 0.066 Uiso calc R
N5 1 0.9066(4) 0.4234(3) 0.0980(4) 1 0.0509(12) Uani d .
H5A 1 0.9542 0.4137 0.0539 1 0.061 Uiso calc R
H5B 1 0.8686 0.4545 0.0733 1 0.061 Uiso calc R
N6 1 0.6820(5) 0.3590(4) 0.0844(5) 1 0.0596(14) Uani d .
H6A 1 0.6475 0.3428 0.1337 1 0.072 Uiso calc R
H6B 1 0.7118 0.4197 0.1181 1 0.072 Uiso calc R
C1 1 1.0436(7) 0.2988(5) 0.5062(7) 1 0.070(2) Uani d .
H1C 1 1.0855 0.3184 0.5868 1 0.083 Uiso calc R
H1D 1 0.9732 0.3082 0.5077 1 0.083 Uiso calc R
C2 1 1.0270(7) 0.1991(5) 0.4353(8) 1 0.072(2) Uani d .
H2C 1 0.9989 0.1645 0.4779 1 0.086 Uiso calc R
H2D 1 0.9734 0.1769 0.3602 1 0.086 Uiso calc R
C3 1 1.2464(6) 0.3156(5) 0.1753(7) 1 0.0662(19) Uani d .
H3C 1 1.3067 0.2945 0.1547 1 0.079 Uiso calc R
H3D 1 1.2079 0.3220 0.1082 1 0.079 Uiso calc R
C4 1 1.2909(6) 0.4066(5) 0.2813(7) 1 0.0654(19) Uani d .
H4C 1 1.3488 0.4477 0.2681 1 0.078 Uiso calc R
H4D 1 1.2329 0.4330 0.2943 1 0.078 Uiso calc R
C5 1 1.4247(7) 0.2334(6) 0.5104(7) 1 0.079(2) Uani d .
H5C 1 1.3787 0.1916 0.5341 1 0.095 Uiso calc R
H5D 1 1.4966 0.2259 0.5178 1 0.095 Uiso calc R
C6 1 1.4338(7) 0.3289(6) 0.5854(7) 1 0.082(2) Uani d .
H6C 1 1.4653 0.3437 0.6676 1 0.098 Uiso calc R
H6D 1 1.4817 0.3702 0.5625 1 0.098 Uiso calc R
C7 1 1.2976(6) 0.0909(5) 0.2889(8) 1 0.072(2) Uani d .
H7A 1 1.2494 0.0733 0.3337 1 0.086 Uiso calc R
H7B 1 1.2530 0.0739 0.2103 1 0.086 Uiso calc R
C8 1 1.3807(6) 0.0402(4) 0.2800(6) 1 0.0570(16) Uani d .
C9 1 1.4450(7) 0.0368(5) 0.2009(7) 1 0.071(2) Uani d .
H9 1 1.4386 0.0669 0.1525 1 0.085 Uiso calc R
C10 1 1.5180(7) -0.0108(6) 0.1941(9) 1 0.083(2) Uani d .
H10 1 1.5620 -0.0119 0.1425 1 0.100 Uiso calc R
C11 1 1.5255(7) -0.0573(6) 0.2648(10) 1 0.090(3) Uani d .
H11 1 1.5739 -0.0904 0.2593 1 0.108 Uiso calc R
C12 1 1.4645(8) -0.0551(6) 0.3399(9) 1 0.086(3) Uani d .
H12 1 1.4701 -0.0872 0.3859 1 0.103 Uiso calc R
C13 1 1.3917(7) -0.0052(5) 0.3513(7) 1 0.0669(19) Uani d .
H13 1 1.3510 -0.0026 0.4063 1 0.080 Uiso calc R
C14 1 0.8470(6) 0.1233(4) 0.0025(7) 1 0.0621(18) Uani d .
H14A 1 0.8140 0.0924 -0.0820 1 0.074 Uiso calc R
H14B 1 0.8918 0.0903 0.0244 1 0.074 Uiso calc R
C15 1 0.7572(6) 0.1250(4) 0.0671(7) 1 0.0617(18) Uani d .
H15A 1 0.7049 0.0647 0.0381 1 0.074 Uiso calc R
H15B 1 0.7889 0.1461 0.1510 1 0.074 Uiso calc R
C16 1 0.9104(6) 0.4619(5) 0.3078(6) 1 0.0617(18) Uani d .
H16A 1 0.8495 0.4856 0.3087 1 0.074 Uiso calc R
H16B 1 0.9592 0.4907 0.3869 1 0.074 Uiso calc R
C17 1 0.9710(6) 0.4817(4) 0.2231(6) 1 0.0604(17) Uani d .
H17A 1 0.9855 0.5448 0.2377 1 0.072 Uiso calc R
H17B 1 1.0410 0.4713 0.2364 1 0.072 Uiso calc R
C18 1 0.6408(8) 0.3202(8) -0.1259(9) 1 0.095(3) Uani d .
H18A 1 0.6732 0.3787 -0.1261 1 0.114 Uiso calc R
H18B 1 0.5798 0.2850 -0.1961 1 0.114 Uiso calc R
C19 1 0.6016(9) 0.3323(9) -0.0253(9) 1 0.116(4) Uani d .
H19A 1 0.5463 0.2761 -0.0406 1 0.139 Uiso calc R
H19B 1 0.5655 0.3779 -0.0146 1 0.139 Uiso calc R
C20 1 0.8407(6) 0.3188(5) -0.1893(6) 1 0.0638(18) Uani d .
H20A 1 0.8592 0.3839 -0.1478 1 0.077 Uiso calc R
H20B 1 0.9075 0.3035 -0.1777 1 0.077 Uiso calc R
C21 1 0.7927(6) 0.2898(5) -0.3195(6) 1 0.0575(16) Uani d .
C22 1 0.7608(6) 0.3511(6) -0.3563(8) 1 0.074(2) Uani d .
H22 1 0.7669 0.4085 -0.3024 1 0.089 Uiso calc R
C23 1 0.7192(8) 0.3228(9) -0.4778(10) 1 0.099(3) Uani d .
H23 1 0.6981 0.3628 -0.5045 1 0.119 Uiso calc R
C24 1 0.7086(8) 0.2390(8) -0.5580(8) 1 0.095(3) Uani d .
H24 1 0.6808 0.2225 -0.6381 1 0.114 Uiso calc R
C25 1 0.7389(8) 0.1792(7) -0.5207(8) 1 0.092(3) Uani d .
H25 1 0.7305 0.1214 -0.5752 1 0.110 Uiso calc R
C26 1 0.7825(7) 0.2050(6) -0.4004(7) 1 0.074(2) Uani d .
H26 1 0.8047 0.1648 -0.3750 1 0.089 Uiso calc R
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 0.0483(3) 0.0426(3) 0.0423(3) 0.01094(19) 0.01052(19) 0.0203(2)
Co1 0.0486(5) 0.0424(4) 0.0487(5) 0.0151(4) 0.0108(4) 0.0190(4)
Co2 0.0460(4) 0.0394(4) 0.0448(5) 0.0159(3) 0.0143(4) 0.0159(3)
S1 0.0544(9) 0.0496(9) 0.0463(9) 0.0103(7) 0.0117(7) 0.0238(7)
S2 0.0569(9) 0.0488(9) 0.0494(9) 0.0107(7) 0.0113(7) 0.0268(7)
S3 0.0528(9) 0.0455(8) 0.0667(10) 0.0184(8) 0.0129(8) 0.0224(7)
S4 0.0513(8) 0.0468(8) 0.0434(8) 0.0119(7) 0.0142(7) 0.0199(7)
S5 0.0557(9) 0.0535(9) 0.0453(8) 0.0200(7) 0.0204(7) 0.0250(7)
S6 0.0551(9) 0.0575(9) 0.0486(9) 0.0231(8) 0.0069(7) 0.0120(8)
N1 0.065(4) 0.057(3) 0.078(4) 0.033(3) 0.026(3) 0.027(3)
N2 0.057(3) 0.046(3) 0.060(3) 0.011(3) 0.015(3) 0.020(2)
N3 0.081(4) 0.061(4) 0.062(4) 0.017(3) 0.008(3) 0.035(3)
N4 0.056(3) 0.048(3) 0.057(3) 0.017(3) 0.020(3) 0.016(2)
N5 0.057(3) 0.046(3) 0.046(3) 0.016(2) 0.013(2) 0.017(2)
N6 0.060(3) 0.059(3) 0.069(4) 0.028(3) 0.022(3) 0.028(3)
C1 0.078(5) 0.082(5) 0.063(4) 0.031(4) 0.030(4) 0.043(4)
C2 0.070(5) 0.068(5) 0.097(6) 0.045(5) 0.039(4) 0.029(4)
C3 0.071(5) 0.084(5) 0.064(4) 0.039(4) 0.030(4) 0.040(4)
C4 0.064(4) 0.064(4) 0.084(5) 0.040(4) 0.024(4) 0.033(4)
C5 0.074(5) 0.069(5) 0.087(6) 0.023(4) 0.001(4) 0.039(4)
C6 0.072(5) 0.083(6) 0.067(5) 0.012(4) -0.009(4) 0.033(4)
C7 0.058(4) 0.044(4) 0.098(6) 0.016(4) 0.007(4) 0.019(3)
C8 0.053(4) 0.046(3) 0.064(4) 0.012(3) 0.012(3) 0.022(3)
C9 0.081(5) 0.054(4) 0.073(5) 0.022(4) 0.018(4) 0.021(4)
C10 0.071(5) 0.064(5) 0.100(7) 0.014(5) 0.029(5) 0.023(4)
C11 0.069(5) 0.066(5) 0.118(8) 0.016(5) 0.015(5) 0.036(4)
C12 0.097(7) 0.070(5) 0.091(6) 0.036(5) 0.000(5) 0.039(5)
C13 0.082(5) 0.057(4) 0.066(5) 0.028(4) 0.017(4) 0.029(4)
C14 0.069(4) 0.043(3) 0.071(5) 0.016(3) 0.018(4) 0.025(3)
C15 0.072(5) 0.042(3) 0.070(5) 0.024(3) 0.016(4) 0.018(3)
C16 0.076(5) 0.057(4) 0.047(4) 0.012(3) 0.013(3) 0.030(4)
C17 0.072(4) 0.043(3) 0.057(4) 0.014(3) 0.015(3) 0.017(3)
C18 0.084(6) 0.153(10) 0.093(7) 0.076(7) 0.030(5) 0.070(7)
C19 0.089(7) 0.163(11) 0.095(8) 0.037(7) 0.008(6) 0.079(8)
C20 0.066(4) 0.068(4) 0.058(4) 0.032(4) 0.018(3) 0.013(4)
C21 0.055(4) 0.060(4) 0.053(4) 0.025(3) 0.011(3) 0.011(3)
C22 0.070(5) 0.073(5) 0.076(5) 0.037(4) 0.010(4) 0.015(4)
C23 0.081(6) 0.131(9) 0.096(7) 0.074(7) 0.009(5) 0.022(6)
C24 0.078(6) 0.122(9) 0.059(5) 0.042(6) 0.002(4) -0.009(6)
C25 0.105(7) 0.089(6) 0.055(5) 0.015(5) 0.031(5) 0.005(5)
C26 0.089(6) 0.076(5) 0.062(5) 0.030(4) 0.030(4) 0.023(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pd1 S2 2.3044(16)
Pd1 S4 2.3099(17)
Pd1 S1 2.3389(18)
Pd1 S5 2.3405(17)
Co1 N2 1.967(6)
Co1 N1 1.991(6)
Co1 N3 2.006(6)
Co1 S2 2.2327(19)
Co1 S1 2.2636(17)
Co1 S3 2.2904(18)
Co2 N5 1.974(5)
Co2 N4 1.989(5)
Co2 N6 1.998(5)
Co2 S4 2.2428(17)
Co2 S5 2.2617(18)
Co2 S6 2.2627(19)
Cl5 O24 1.14(8)
S1 C1 1.800(8)
S2 C3 1.798(8)
S3 C7 1.814(7)
S3 C5 1.822(8)
S4 C14 1.818(7)
S5 C16 1.807(7)
S6 C18 1.816(8)
S6 C20 1.819(7)
N1 C2 1.490(9)
N2 C4 1.481(9)
N3 C6 1.498(10)
N4 C15 1.477(8)
N5 C17 1.493(8)
N6 C19 1.448(11)
C1 C2 1.523(11)
C3 C4 1.518(11)
C5 C6 1.498(11)
C7 C8 1.523(9)
C8 C13 1.387(10)
C8 C9 1.391(11)
C9 C10 1.375(11)
C10 C11 1.389(14)
C11 C12 1.322(13)
C12 C13 1.400(11)
C14 C15 1.524(10)
C16 C17 1.503(10)
C18 C19 1.405(13)
C20 C21 1.512(10)
C21 C26 1.375(11)
C21 C22 1.392(10)
C22 C23 1.401(13)
C23 C24 1.359(15)
C24 C25 1.363(14)
C25 C26 1.399(12)