#------------------------------------------------------------------------------
#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060513.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_4060513
loop_
_publ_author_name
Jimenez,M.V.
'Lahoz, F.J.'
Oro,L.A.
Sola.E
_publ_section_title
;
Reactions of Diamidonaphthalene-Bridged Diiridium Tetrahydride
  with Alkynes: Hydrogenation, Vinylidene Formation, and Catalytic
  C-C Coupling
;
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_sum            'C35 H27 Co O2 S4'
_chemical_formula_weight         666.74
_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                93.5300(10)
_cell_angle_beta                 93.9120(10)
_cell_angle_gamma                102.0420(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3437(6)
_cell_length_b                   10.4068(6)
_cell_length_c                   14.8969(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1559.90(16)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.420
_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               4060513
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 0.10465(5) 0.07202(5) 0.77770(4) 0.06182(15) Uani 1 1 d . . .
Co1 Co 0.40046(2) 0.23139(2) 0.851459(16) 0.04229(8) Uani 1 1 d . . .
S2 S 0.40079(6) 0.19908(6) 0.63217(4) 0.06269(15) Uani 1 1 d . . .
S3 S 0.49507(5) 0.52664(5) 0.78883(4) 0.05730(14) Uani 1 1 d . . .
S4 S 0.19994(6) 0.39685(6) 0.93541(4) 0.06094(15) Uani 1 1 d . . .
O1 O 0.2895(2) 0.1519(2) 1.09060(12) 0.0836(5) Uani 1 1 d . . .
O2 O 0.23317(16) -0.02770(17) 0.99450(11) 0.0670(4) Uani 1 1 d . . .
C1 C 0.22882(17) 0.21343(18) 0.78230(13) 0.0434(4) Uani 1 1 d . . .
C2 C 0.33904(18) 0.26011(18) 0.72821(12) 0.0434(4) Uani 1 1 d . . .
C3 C 0.37439(18) 0.38264(17) 0.78617(13) 0.0444(4) Uani 1 1 d . . .
C4 C 0.26394(18) 0.33612(18) 0.84017(12) 0.0436(4) Uani 1 1 d . . .
C11 C 0.41334(19) 0.13203(19) 0.96492(13) 0.0478(4) Uani 1 1 d . . .
C12 C 0.4473(2) 0.0593(2) 0.88978(14) 0.0516(5) Uani 1 1 d . . .
H12 H 0.4044 -0.0253 0.8671 0.062 Uiso 1 1 calc R . .
C13 C 0.5583(2) 0.1388(3) 0.85568(17) 0.0649(6) Uani 1 1 d . . .
H13 H 0.6017 0.1155 0.8065 0.078 Uiso 1 1 calc R . .
C14 C 0.5918(2) 0.2594(3) 0.90897(18) 0.0688(7) Uani 1 1 d . . .
H14 H 0.6612 0.3293 0.9008 0.083 Uiso 1 1 calc R . .
C15 C 0.5033(2) 0.2566(2) 0.97657(15) 0.0595(5) Uani 1 1 d . . .
H15 H 0.5034 0.3238 1.0208 0.071 Uiso 1 1 calc R . .
C16 C 0.3059(2) 0.0894(2) 1.02364(14) 0.0550(5) Uani 1 1 d . . .
C17 C 0.1287(3) -0.0813(3) 1.0498(2) 0.0911(9) Uani 1 1 d . . .
H17A H 0.1669 -0.1032 1.1059 0.137 Uiso 1 1 calc R . .
H17B H 0.0734 -0.1591 1.0188 0.137 Uiso 1 1 calc R . .
H17C H 0.0762 -0.0171 1.0616 0.137 Uiso 1 1 calc R . .
C21 C -0.03057(19) 0.1176(2) 0.71805(14) 0.0553(5) Uani 1 1 d . . .
C22 C -0.0362(3) 0.2437(3) 0.7025(2) 0.0830(8) Uani 1 1 d . . .
H22 H 0.0344 0.3128 0.7229 0.100 Uiso 1 1 calc R . .
C23 C -0.1480(4) 0.2684(4) 0.6560(3) 0.1155(13) Uani 1 1 d . . .
H23 H -0.1527 0.3547 0.6459 0.139 Uiso 1 1 calc R . .
C24 C -0.2505(3) 0.1683(6) 0.6252(2) 0.1256(18) Uani 1 1 d . . .
H24 H -0.3248 0.1855 0.5935 0.151 Uiso 1 1 calc R . .
C25 C -0.2440(3) 0.0443(6) 0.6409(3) 0.1331(18) Uani 1 1 d . . .
H25 H -0.3141 -0.0245 0.6195 0.160 Uiso 1 1 calc R . .
C26 C -0.1365(3) 0.0178(4) 0.6874(2) 0.0958(10) Uani 1 1 d . . .
H26 H -0.1344 -0.0687 0.6986 0.115 Uiso 1 1 calc R . .
C31 C 0.3038(2) 0.2526(2) 0.54480(14) 0.0594(5) Uani 1 1 d . . .
C32 C 0.3652(3) 0.3369(3) 0.48559(19) 0.0852(8) Uani 1 1 d . . .
H32 H 0.4569 0.3658 0.4909 0.102 Uiso 1 1 calc R . .
C33 C 0.2874(6) 0.3783(4) 0.4173(2) 0.1178(14) Uani 1 1 d . . .
H33 H 0.3276 0.4337 0.3758 0.141 Uiso 1 1 calc R . .
C34 C 0.1553(5) 0.3385(5) 0.4114(2) 0.1282(17) Uani 1 1 d . . .
H34 H 0.1045 0.3688 0.3668 0.154 Uiso 1 1 calc R . .
C35 C 0.0955(4) 0.2564(5) 0.4681(3) 0.1292(16) Uani 1 1 d . . .
H35 H 0.0035 0.2301 0.4630 0.155 Uiso 1 1 calc R . .
C36 C 0.1694(3) 0.2099(4) 0.5349(2) 0.0946(9) Uani 1 1 d . . .
H36 H 0.1275 0.1497 0.5729 0.114 Uiso 1 1 calc R . .
C41 C 0.4157(2) 0.62553(19) 0.72001(13) 0.0502(4) Uani 1 1 d . . .
C42 C 0.4686(3) 0.7590(2) 0.72910(17) 0.0661(6) Uani 1 1 d . . .
H42 H 0.5427 0.7931 0.7690 0.079 Uiso 1 1 calc R . .
C43 C 0.4102(3) 0.8420(2) 0.6782(2) 0.0805(8) Uani 1 1 d . . .
H43 H 0.4453 0.9322 0.6844 0.097 Uiso 1 1 calc R . .
C44 C 0.3021(3) 0.7931(3) 0.6191(2) 0.0843(8) Uani 1 1 d . . .
H44 H 0.2637 0.8496 0.5853 0.101 Uiso 1 1 calc R . .
C45 C 0.2503(3) 0.6603(3) 0.60991(19) 0.0805(8) Uani 1 1 d . . .
H45 H 0.1767 0.6265 0.5695 0.097 Uiso 1 1 calc R . .
C46 C 0.3070(2) 0.5760(2) 0.66030(16) 0.0649(6) Uani 1 1 d . . .
H46 H 0.2715 0.4858 0.6538 0.078 Uiso 1 1 calc R . .
C51 C 0.1068(2) 0.5071(2) 0.88898(13) 0.0510(4) Uani 1 1 d . . .
C52 C -0.0293(2) 0.4722(3) 0.87934(19) 0.0719(7) Uani 1 1 d . . .
H52 H -0.0729 0.3888 0.8925 0.086 Uiso 1 1 calc R . .
C53 C -0.1008(3) 0.5622(3) 0.8499(2) 0.0841(8) Uani 1 1 d . . .
H53 H -0.1930 0.5398 0.8443 0.101 Uiso 1 1 calc R . .
C54 C -0.0370(3) 0.6827(3) 0.82926(18) 0.0809(8) Uani 1 1 d . . .
H54 H -0.0858 0.7426 0.8092 0.097 Uiso 1 1 calc R . .
C55 C 0.0973(3) 0.7168(3) 0.8377(2) 0.0857(8) Uani 1 1 d . . .
H55 H 0.1401 0.7992 0.8222 0.103 Uiso 1 1 calc R . .
C56 C 0.1706(3) 0.6303(2) 0.86880(18) 0.0685(6) Uani 1 1 d . . .
H56 H 0.2627 0.6549 0.8762 0.082 Uiso 1 1 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
S1 0.0521(3) 0.0467(3) 0.0858(4) 0.0241(3) -0.0004(3) 0.0051(2)
Co1 0.03786(13) 0.04575(14) 0.04683(15) 0.01650(10) -0.00077(10) 0.01470(10)
S2 0.0661(3) 0.0792(4) 0.0553(3) 0.0126(3) 0.0096(2) 0.0406(3)
S3 0.0469(3) 0.0516(3) 0.0708(3) 0.0232(2) -0.0085(2) 0.0036(2)
S4 0.0728(4) 0.0735(3) 0.0484(3) 0.0154(2) 0.0089(2) 0.0385(3)
O1 0.0965(14) 0.1033(14) 0.0590(10) 0.0049(10) 0.0167(9) 0.0366(11)
O2 0.0672(10) 0.0748(10) 0.0609(9) 0.0229(8) 0.0119(7) 0.0121(8)
C1 0.0377(8) 0.0456(9) 0.0498(10) 0.0162(7) -0.0016(7) 0.0133(7)
C2 0.0419(9) 0.0482(9) 0.0447(9) 0.0157(8) 0.0015(7) 0.0173(7)
C3 0.0414(9) 0.0427(9) 0.0513(10) 0.0169(8) -0.0003(7) 0.0116(7)
C4 0.0429(9) 0.0456(9) 0.0468(9) 0.0133(8) 0.0006(7) 0.0175(7)
C11 0.0509(10) 0.0529(10) 0.0438(9) 0.0148(8) -0.0056(8) 0.0204(8)
C12 0.0543(11) 0.0536(11) 0.0544(11) 0.0166(9) 0.0003(9) 0.0268(9)
C13 0.0500(11) 0.0904(17) 0.0671(14) 0.0294(12) 0.0076(10) 0.0365(11)
C14 0.0430(11) 0.0766(15) 0.0861(17) 0.0299(13) -0.0117(11) 0.0098(10)
C15 0.0565(12) 0.0622(12) 0.0589(12) 0.0084(10) -0.0169(10) 0.0166(10)
C16 0.0596(12) 0.0673(13) 0.0452(11) 0.0186(9) 0.0005(9) 0.0270(10)
C17 0.0677(16) 0.121(2) 0.090(2) 0.0527(18) 0.0198(14) 0.0156(16)
C21 0.0392(10) 0.0727(13) 0.0523(11) 0.0032(10) 0.0037(8) 0.0084(9)
C22 0.0655(15) 0.0855(18) 0.100(2) 0.0029(15) -0.0223(14) 0.0315(13)
C23 0.097(2) 0.154(3) 0.111(3) 0.004(2) -0.022(2) 0.074(3)
C24 0.0529(17) 0.254(6) 0.076(2) -0.005(3) -0.0094(15) 0.057(3)
C25 0.0545(18) 0.217(5) 0.103(3) -0.013(3) -0.0185(18) -0.013(3)
C26 0.0702(17) 0.107(2) 0.091(2) 0.0018(17) -0.0075(15) -0.0184(16)
C31 0.0702(14) 0.0735(14) 0.0431(10) 0.0086(10) 0.0087(9) 0.0325(11)
C32 0.109(2) 0.0881(19) 0.0676(16) 0.0242(14) 0.0246(15) 0.0314(17)
C33 0.190(4) 0.123(3) 0.0662(19) 0.0430(19) 0.039(2) 0.073(3)
C34 0.171(4) 0.190(4) 0.0540(17) 0.012(2) -0.003(2) 0.111(4)
C35 0.095(2) 0.225(5) 0.081(2) 0.019(3) -0.0123(19) 0.070(3)
C36 0.0727(18) 0.147(3) 0.0695(17) 0.0232(18) 0.0039(14) 0.0312(18)
C41 0.0564(11) 0.0473(10) 0.0492(10) 0.0151(8) 0.0022(8) 0.0133(8)
C42 0.0768(15) 0.0471(11) 0.0700(14) 0.0128(10) -0.0046(12) 0.0044(10)
C43 0.110(2) 0.0440(11) 0.0880(18) 0.0191(12) -0.0016(16) 0.0167(13)
C44 0.114(2) 0.0663(15) 0.0807(18) 0.0224(13) -0.0099(16) 0.0391(15)
C45 0.0936(19) 0.0694(15) 0.0784(17) 0.0111(13) -0.0267(14) 0.0269(14)
C46 0.0748(15) 0.0457(11) 0.0722(14) 0.0096(10) -0.0150(12) 0.0138(10)
C51 0.0570(11) 0.0581(11) 0.0451(10) 0.0076(8) 0.0071(8) 0.0269(9)
C52 0.0547(13) 0.0800(16) 0.0872(17) 0.0269(13) 0.0168(12) 0.0194(11)
C53 0.0565(14) 0.119(2) 0.0885(19) 0.0235(17) 0.0103(13) 0.0406(15)
C54 0.103(2) 0.0914(19) 0.0676(15) 0.0119(14) 0.0052(14) 0.0643(18)
C55 0.103(2) 0.0570(14) 0.102(2) 0.0156(14) 0.0009(17) 0.0286(14)
C56 0.0657(14) 0.0570(12) 0.0832(16) 0.0058(11) -0.0014(12) 0.0166(11)
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 1.7341(19) . ?
S1 C21 1.769(2) . ?
Co1 C3 1.9560(16) . ?
Co1 C1 1.9587(17) . ?
Co1 C4 1.9602(17) . ?
Co1 C2 1.9625(17) . ?
Co1 C11 2.0459(17) . ?
Co1 C12 2.0542(18) . ?
Co1 C15 2.056(2) . ?
Co1 C14 2.058(2) . ?
Co1 C13 2.061(2) . ?
S2 C2 1.744(2) . ?
S2 C31 1.776(2) . ?
S3 C3 1.7352(18) . ?
S3 C41 1.7751(19) . ?
S4 C4 1.744(2) . ?
S4 C51 1.7863(19) . ?
O1 C16 1.198(3) . ?
O2 C16 1.322(3) . ?
O2 C17 1.444(3) . ?
C1 C2 1.458(3) . ?
C1 C4 1.461(3) . ?
C2 C3 1.460(3) . ?
C3 C4 1.459(3) . ?
C11 C12 1.418(3) . ?
C11 C15 1.423(3) . ?
C11 C16 1.474(3) . ?
C12 C13 1.413(3) . ?
C13 C14 1.408(4) . ?
C14 C15 1.404(4) . ?
C21 C22 1.359(4) . ?
C21 C26 1.373(3) . ?
C22 C23 1.386(4) . ?
C23 C24 1.354(6) . ?
C24 C25 1.340(6) . ?
C25 C26 1.356(5) . ?
C31 C36 1.363(4) . ?
C31 C32 1.375(3) . ?
C32 C33 1.399(5) . ?
C33 C34 1.337(6) . ?
C34 C35 1.329(6) . ?
C35 C36 1.385(4) . ?
C41 C46 1.374(3) . ?
C41 C42 1.377(3) . ?
C42 C43 1.386(3) . ?
C43 C44 1.363(4) . ?
C44 C45 1.369(4) . ?
C45 C46 1.383(3) . ?
C51 C52 1.374(3) . ?
C51 C56 1.375(3) . ?
C52 C53 1.383(4) . ?
C53 C54 1.354(4) . ?
C54 C55 1.356(4) . ?
C55 C56 1.374(4) . ?