#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100962.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_4100962
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C37 H66 Cl2 P2 Ru S, 2(C H2 Cl2)'
_chemical_formula_sum            'C39 H70 Cl6 P2 Ru S'
_chemical_formula_weight         946.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.28(2)
_cell_angle_beta                 112.434(10)
_cell_angle_gamma                104.879(16)
_cell_formula_units_Z            2
_cell_length_a                   11.752(2)
_cell_length_b                   14.508(3)
_cell_length_c                   15.376(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2288.4(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.374
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100962
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
S1 S -0.22829(5) 0.75237(4) 0.26965(4) 0.02841(11) Uani 1 1 d . . .
Ru1 Ru 0.016389(13) 0.665756(10) 0.301893(10) 0.01532(5) Uani 1 1 d . . .
Cl1 Cl 0.04029(5) 0.61968(3) 0.44940(3) 0.02311(10) Uani 1 1 d . . .
Cl2 Cl 0.03483(5) 0.69827(3) 0.15809(3) 0.02348(10) Uani 1 1 d . . .
Cl3 Cl 0.37767(13) 0.19274(13) -0.01542(12) 0.1228(6) Uani 1 1 d . . .
Cl4 Cl 0.15282(18) 0.13715(11) 0.03055(8) 0.1107(5) Uani 1 1 d . . .
Cl5 Cl 0.63139(12) 0.09930(9) 0.90511(8) 0.0853(3) Uani 1 1 d . . .
Cl6 Cl 0.85233(15) 0.14774(9) 1.09024(7) 0.1010(5) Uani 1 1 d . . .
P1 P -0.11315(4) 0.49744(3) 0.22523(3) 0.01575(9) Uani 1 1 d . . .
P2 P 0.18948(4) 0.81707(3) 0.38877(3) 0.01675(9) Uani 1 1 d . . .
C1 C -0.11201(18) 0.71098(13) 0.28546(14) 0.0202(4) Uani 1 1 d . . .
C2 C -0.00326(18) 0.42208(14) 0.24338(13) 0.0181(3) Uani 1 1 d . . .
H2A H -0.0546 0.3578 0.1973 0.022 Uiso 1 1 calc R . .
C3 C 0.1083(2) 0.46950(17) 0.21696(16) 0.0272(4) Uani 1 1 d . . .
H3A H 0.0721 0.4770 0.1494 0.033 Uiso 1 1 calc R . .
H3B H 0.1579 0.5354 0.2587 0.033 Uiso 1 1 calc R . .
C4 C 0.1996(2) 0.4085(2) 0.22887(18) 0.0342(5) Uani 1 1 d . . .
H4A H 0.1526 0.3456 0.1815 0.041 Uiso 1 1 calc R . .
H4B H 0.2733 0.4434 0.2155 0.041 Uiso 1 1 calc R . .
C5 C 0.2511(2) 0.38893(17) 0.32962(18) 0.0307(5) Uani 1 1 d . . .
H5A H 0.3054 0.4513 0.3767 0.037 Uiso 1 1 calc R . .
H5B H 0.3061 0.3465 0.3339 0.037 Uiso 1 1 calc R . .
C6 C 0.1394(2) 0.33955(17) 0.35389(17) 0.0290(4) Uani 1 1 d . . .
H6A H 0.1746 0.3292 0.4205 0.035 Uiso 1 1 calc R . .
H6B H 0.0894 0.2749 0.3099 0.035 Uiso 1 1 calc R . .
C7 C 0.0496(2) 0.40110(17) 0.34467(15) 0.0271(4) Uani 1 1 d . . .
H7A H 0.0977 0.4635 0.3926 0.033 Uiso 1 1 calc R . .
H7B H -0.0238 0.3661 0.3585 0.033 Uiso 1 1 calc R . .
C8 C -0.22766(17) 0.43668(13) 0.27365(13) 0.0170(3) Uani 1 1 d . . .
H8A H -0.1723 0.4291 0.3389 0.020 Uiso 1 1 calc R . .
C9 C -0.3109(2) 0.49594(14) 0.29047(15) 0.0224(4) Uani 1 1 d . . .
H9A H -0.3701 0.5047 0.2280 0.027 Uiso 1 1 calc R . .
H9B H -0.2543 0.5613 0.3309 0.027 Uiso 1 1 calc R . .
C10 C -0.3906(2) 0.44269(15) 0.34081(16) 0.0251(4) Uani 1 1 d . . .
H10A H -0.3310 0.4401 0.4059 0.030 Uiso 1 1 calc R . .
H10B H -0.4474 0.4798 0.3482 0.030 Uiso 1 1 calc R . .
C11 C -0.4737(2) 0.33928(15) 0.28428(16) 0.0263(4) Uani 1 1 d . . .
H11A H -0.5200 0.3063 0.3204 0.032 Uiso 1 1 calc R . .
H11B H -0.5394 0.3419 0.2216 0.032 Uiso 1 1 calc R . .
C12 C -0.3909(2) 0.28096(14) 0.26711(16) 0.0245(4) Uani 1 1 d . . .
H12A H -0.4475 0.2154 0.2271 0.029 Uiso 1 1 calc R . .
H12B H -0.3313 0.2724 0.3295 0.029 Uiso 1 1 calc R . .
C13 C -0.31187(19) 0.33296(14) 0.21640(14) 0.0214(4) Uani 1 1 d . . .
H13A H -0.3716 0.3358 0.1514 0.026 Uiso 1 1 calc R . .
H13B H -0.2556 0.2954 0.2088 0.026 Uiso 1 1 calc R . .
C14 C -0.19357(18) 0.48128(14) 0.09266(13) 0.0190(3) Uani 1 1 d . . .
H14A H -0.1255 0.5212 0.0753 0.023 Uiso 1 1 calc R . .
C15 C -0.3009(2) 0.52916(16) 0.06300(14) 0.0240(4) Uani 1 1 d . . .
H15A H -0.3754 0.4907 0.0737 0.029 Uiso 1 1 calc R . .
H15B H -0.2679 0.5957 0.1032 0.029 Uiso 1 1 calc R . .
C16 C -0.3455(2) 0.53466(17) -0.04295(15) 0.0287(4) Uani 1 1 d . . .
H16A H -0.4162 0.5642 -0.0616 0.034 Uiso 1 1 calc R . .
H16B H -0.2724 0.5768 -0.0527 0.034 Uiso 1 1 calc R . .
C17 C -0.3937(2) 0.43320(18) -0.10645(15) 0.0313(5) Uani 1 1 d . . .
H17A H -0.4711 0.3926 -0.1005 0.038 Uiso 1 1 calc R . .
H17B H -0.4194 0.4385 -0.1746 0.038 Uiso 1 1 calc R . .
C18 C -0.2886(2) 0.38442(17) -0.07731(15) 0.0297(4) Uani 1 1 d . . .
H18A H -0.2149 0.4216 -0.0896 0.036 Uiso 1 1 calc R . .
H18B H -0.3235 0.3176 -0.1174 0.036 Uiso 1 1 calc R . .
C19 C -0.2399(2) 0.37897(15) 0.02922(14) 0.0257(4) Uani 1 1 d . . .
H19A H -0.1674 0.3513 0.0468 0.031 Uiso 1 1 calc R . .
H19B H -0.3107 0.3354 0.0404 0.031 Uiso 1 1 calc R . .
C20 C 0.19612(18) 0.91795(13) 0.32353(14) 0.0199(4) Uani 1 1 d . . .
H20A H 0.1837 0.8880 0.2580 0.024 Uiso 1 1 calc R . .
C21 C 0.08329(19) 0.95871(15) 0.30674(15) 0.0236(4) Uani 1 1 d . . .
H21A H 0.0002 0.9044 0.2779 0.028 Uiso 1 1 calc R . .
H21B H 0.0923 0.9925 0.3691 0.028 Uiso 1 1 calc R . .
C22 C 0.0820(2) 1.03031(16) 0.23946(16) 0.0284(4) Uani 1 1 d . . .
H22A H 0.0651 0.9949 0.1753 0.034 Uiso 1 1 calc R . .
H22B H 0.0108 1.0580 0.2315 0.034 Uiso 1 1 calc R . .
C23 C 0.2105(2) 1.11294(15) 0.27870(16) 0.0285(4) Uani 1 1 d . . .
H23A H 0.2081 1.1559 0.2320 0.034 Uiso 1 1 calc R . .
H23B H 0.2233 1.1526 0.3397 0.034 Uiso 1 1 calc R . .
C24 C 0.3233(2) 1.07305(15) 0.29673(17) 0.0292(4) Uani 1 1 d . . .
H24A H 0.4059 1.1277 0.3256 0.035 Uiso 1 1 calc R . .
H24B H 0.3152 1.0391 0.2348 0.035 Uiso 1 1 calc R . .
C25 C 0.3251(2) 1.00213(15) 0.36423(17) 0.0280(4) Uani 1 1 d . . .
H25A H 0.3404 1.0375 0.4279 0.034 Uiso 1 1 calc R . .
H25B H 0.3973 0.9753 0.3732 0.034 Uiso 1 1 calc R . .
C26 C 0.20135(18) 0.85902(14) 0.51019(14) 0.0197(3) Uani 1 1 d . . .
H26A H 0.2237 0.8076 0.5463 0.024 Uiso 1 1 calc R . .
C27 C 0.3090(2) 0.95456(16) 0.57090(16) 0.0281(4) Uani 1 1 d . . .
H27A H 0.3924 0.9520 0.5710 0.034 Uiso 1 1 calc R . .
H27B H 0.2887 1.0098 0.5420 0.034 Uiso 1 1 calc R . .
C28 C 0.3224(2) 0.97136(18) 0.67453(16) 0.0327(5) Uani 1 1 d . . .
H28A H 0.3504 0.9192 0.7053 0.039 Uiso 1 1 calc R . .
H28B H 0.3898 1.0346 0.7114 0.039 Uiso 1 1 calc R . .
C29 C 0.1944(2) 0.97165(17) 0.67762(17) 0.0326(5) Uani 1 1 d . . .
H29A H 0.1719 1.0289 0.6547 0.039 Uiso 1 1 calc R . .
H29B H 0.2038 0.9771 0.7449 0.039 Uiso 1 1 calc R . .
C30 C 0.0856(2) 0.87836(16) 0.61469(16) 0.0294(4) Uani 1 1 d . . .
H30A H 0.1036 0.8219 0.6422 0.035 Uiso 1 1 calc R . .
H30B H 0.0026 0.8820 0.6147 0.035 Uiso 1 1 calc R . .
C31 C 0.07237(19) 0.86278(15) 0.51146(15) 0.0240(4) Uani 1 1 d . . .
H31A H 0.0483 0.9168 0.4820 0.029 Uiso 1 1 calc R . .
H31B H 0.0027 0.8009 0.4732 0.029 Uiso 1 1 calc R . .
C32 C 0.34632(18) 0.79422(14) 0.41169(13) 0.0186(3) Uani 1 1 d . . .
H32A H 0.4177 0.8535 0.4568 0.022 Uiso 1 1 calc R . .
C33 C 0.3675(2) 0.77810(16) 0.31941(15) 0.0235(4) Uani 1 1 d . . .
H33A H 0.2976 0.7200 0.2731 0.028 Uiso 1 1 calc R . .
H33B H 0.3629 0.8353 0.2893 0.028 Uiso 1 1 calc R . .
C34 C 0.4990(2) 0.76343(15) 0.34115(16) 0.0243(4) Uani 1 1 d . . .
H34A H 0.5093 0.7521 0.2805 0.029 Uiso 1 1 calc R . .
H34B H 0.5692 0.8232 0.3841 0.029 Uiso 1 1 calc R . .
C35 C 0.5109(2) 0.67686(16) 0.38915(16) 0.0261(4) Uani 1 1 d . . .
H35A H 0.4465 0.6160 0.3437 0.031 Uiso 1 1 calc R . .
H35B H 0.5985 0.6711 0.4059 0.031 Uiso 1 1 calc R . .
C36 C 0.4880(2) 0.68969(18) 0.48000(16) 0.0292(4) Uani 1 1 d . . .
H36A H 0.5592 0.7458 0.5284 0.035 Uiso 1 1 calc R . .
H36B H 0.4896 0.6306 0.5072 0.035 Uiso 1 1 calc R . .
C37 C 0.3583(2) 0.70705(15) 0.46018(15) 0.0240(4) Uani 1 1 d . . .
H37A H 0.3502 0.7193 0.5216 0.029 Uiso 1 1 calc R . .
H37B H 0.2865 0.6477 0.4180 0.029 Uiso 1 1 calc R . .
C38 C 0.2133(4) 0.1721(3) -0.0529(3) 0.0754(12) Uani 1 1 d . . .
H38A H 0.1664 0.1205 -0.1125 0.091 Uiso 1 1 calc R . .
H38B H 0.1940 0.2324 -0.0692 0.091 Uiso 1 1 calc R . .
C39 C 0.7972(4) 0.1269(3) 0.9623(3) 0.0709(10) Uani 1 1 d . . .
H39A H 0.8392 0.1860 0.9446 0.085 Uiso 1 1 calc R . .
H39B H 0.8228 0.0724 0.9404 0.085 Uiso 1 1 calc R . .
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
S1 C1 1.576(2) . ?
Ru1 C1 1.7376(19) . ?
Ru1 Cl1 2.3578(7) . ?
Ru1 Cl2 2.3799(7) . ?
Ru1 P2 2.4156(9) . ?
Ru1 P1 2.4211(9) . ?
Cl3 C38 1.725(4) . ?
Cl4 C38 1.743(4) . ?
Cl5 C39 1.719(4) . ?
Cl6 C39 1.788(4) . ?
P1 C8 1.8489(18) . ?
P1 C14 1.8525(19) . ?
P1 C2 1.8568(19) . ?
P2 C26 1.850(2) . ?
P2 C20 1.851(2) . ?
P2 C32 1.8632(19) . ?
C2 C7 1.533(3) . ?
C2 C3 1.533(3) . ?
C3 C4 1.528(3) . ?
C4 C5 1.517(3) . ?
C5 C6 1.521(3) . ?
C6 C7 1.525(3) . ?
C8 C13 1.531(3) . ?
C8 C9 1.532(3) . ?
C9 C10 1.538(3) . ?
C10 C11 1.523(3) . ?
C11 C12 1.520(3) . ?
C12 C13 1.530(3) . ?
C14 C15 1.534(3) . ?
C14 C19 1.538(3) . ?
C15 C16 1.526(3) . ?
C16 C17 1.525(3) . ?
C17 C18 1.521(3) . ?
C18 C19 1.533(3) . ?
C20 C21 1.531(3) . ?
C20 C25 1.538(3) . ?
C21 C22 1.531(3) . ?
C22 C23 1.524(3) . ?
C23 C24 1.521(3) . ?
C24 C25 1.525(3) . ?
C26 C27 1.534(3) . ?
C26 C31 1.538(3) . ?
C27 C28 1.530(3) . ?
C28 C29 1.524(3) . ?
C29 C30 1.526(3) . ?
C30 C31 1.524(3) . ?
C32 C37 1.536(3) . ?
C32 C33 1.539(3) . ?
C33 C34 1.528(3) . ?
C34 C35 1.524(3) . ?
C35 C36 1.524(3) . ?
C36 C37 1.529(3) . ?
