#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4301027.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_4301027
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_chemical_formula_sum  'C41 H30 O4 P2 Cl Os'
_chemical_formula_weight  874.24
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  10.302(3)
_cell_length_b  12.262(3)
_cell_length_c  15.481(5)
_cell_angle_alpha  99.96(2)
_cell_angle_beta  105.47(3)
_cell_angle_gamma  104.69(4)
_cell_volume  1761.4(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.648
_diffrn_ambient_temperature  293(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
Os1 Os 0.08860(4) 0.50659(3) 0.76313(2) 0.04215(13) Uani 1 1 d . . .
P1 P 0.1189(2) 0.31784(17) 0.73615(15) 0.0475(5) Uani 1 1 d . . .
P4 P 0.0787(3) 0.70120(17) 0.79227(15) 0.0517(6) Uani 1 1 d . . .
O1 O -0.0834(5) 0.4499(4) 0.8121(3) 0.0444(13) Uani 1 1 d . . .
O2 O 0.1905(6) 0.5377(4) 0.9065(3) 0.0478(13) Uani 1 1 d . . .
C3 C 0.1030(8) 0.5198(6) 0.9541(5) 0.0431(18) Uani 1 1 d . . .
C4 C -0.0471(8) 0.4729(6) 0.9021(5) 0.0408(18) Uani 1 1 d . . .
C5 C 0.1459(7) 0.5422(6) 1.0505(5) 0.0401(18) Uani 1 1 d . . .
Cl1 Cl 0.3260(2) 0.5954(2) 1.11303(15) 0.0683(6) Uani 1 1 d . . .
C1 C 0.2496(16) 0.5618(11) 0.7367(9) 0.103(4) Uani 1 1 d . . .
O11 O 0.3567(13) 0.5997(10) 0.7214(12) 0.195(6) Uani 1 1 d . . .
C2 C -0.0244(12) 0.4742(8) 0.6399(8) 0.073(3) Uani 1 1 d . . .
O21 O -0.0978(10) 0.4535(7) 0.5620(5) 0.106(3) Uani 1 1 d . . .
C111 C 0.2353(6) 0.3088(5) 0.6649(4) 0.054(2) Uani 1 1 d G . .
C112 C 0.1892(6) 0.3242(6) 0.5763(4) 0.078(3) Uani 1 1 d G . .
H112 H 0.0994 0.3312 0.5533 0.094 Uiso 1 1 calc R . .
C113 C 0.2774(9) 0.3291(6) 0.5220(3) 0.085(3) Uani 1 1 d G . .
H113 H 0.2466 0.3394 0.4626 0.102 Uiso 1 1 calc R . .
C114 C 0.4116(8) 0.3187(6) 0.5563(5) 0.084(3) Uani 1 1 d G . .
H114 H 0.4706 0.3220 0.5200 0.100 Uiso 1 1 calc R . .
C115 C 0.4576(5) 0.3033(6) 0.6450(5) 0.079(3) Uani 1 1 d G . .
H115 H 0.5474 0.2963 0.6679 0.095 Uiso 1 1 calc R . .
C116 C 0.3695(6) 0.2983(5) 0.6993(3) 0.062(2) Uani 1 1 d G . .
H116 H 0.4003 0.2880 0.7586 0.074 Uiso 1 1 calc R . .
C121 C -0.0419(5) 0.1940(4) 0.6715(4) 0.049(2) Uani 1 1 d G . .
C122 C -0.1734(6) 0.1988(4) 0.6758(4) 0.068(3) Uani 1 1 d G . .
H122 H -0.1809 0.2667 0.7087 0.082 Uiso 1 1 calc R . .
C123 C -0.2937(5) 0.1022(5) 0.6311(5) 0.077(3) Uani 1 1 d G . .
H123 H -0.3817 0.1055 0.6340 0.092 Uiso 1 1 calc R . .
C124 C -0.2825(6) 0.0008(4) 0.5819(4) 0.085(3) Uani 1 1 d G . .
H124 H -0.3630 -0.0638 0.5520 0.102 Uiso 1 1 calc R . .
C125 C -0.1510(8) -0.0041(4) 0.5775(4) 0.077(3) Uani 1 1 d G . .
H125 H -0.1435 -0.0720 0.5447 0.092 Uiso 1 1 calc R . .
C126 C -0.0307(6) 0.0925(5) 0.6223(4) 0.067(3) Uani 1 1 d G . .
H126 H 0.0573 0.0892 0.6194 0.080 Uiso 1 1 calc R . .
C131 C 0.1989(6) 0.2756(4) 0.8415(3) 0.049(2) Uani 1 1 d G . .
C132 C 0.3235(6) 0.3528(4) 0.9071(4) 0.064(2) Uani 1 1 d G . .
H132 H 0.3677 0.4227 0.8961 0.077 Uiso 1 1 calc R . .
C133 C 0.3821(6) 0.3255(5) 0.9893(4) 0.074(3) Uani 1 1 d G . .
H133 H 0.4654 0.3772 1.0332 0.089 Uiso 1 1 calc R . .
C134 C 0.3161(7) 0.2211(6) 1.0057(3) 0.078(3) Uani 1 1 d G . .
H134 H 0.3552 0.2028 1.0607 0.094 Uiso 1 1 calc R . .
C135 C 0.1914(7) 0.1438(5) 0.9401(4) 0.073(3) Uani 1 1 d G . .
H135 H 0.1473 0.0739 0.9511 0.087 Uiso 1 1 calc R . .
C136 C 0.1329(5) 0.1711(4) 0.8579(4) 0.064(2) Uani 1 1 d G . .
H136 H 0.0495 0.1194 0.8140 0.076 Uiso 1 1 calc R . .
C411 C 0.1687(7) 0.7958(4) 0.7318(4) 0.064(2) Uani 1 1 d G . .
C412 C 0.2407(8) 0.9132(5) 0.7751(4) 0.077(3) Uani 1 1 d G . .
H412 H 0.2450 0.9440 0.8355 0.092 Uiso 1 1 calc R . .
C413 C 0.3065(8) 0.9846(4) 0.7283(5) 0.090(3) Uani 1 1 d G . .
H413 H 0.3547 1.0631 0.7573 0.108 Uiso 1 1 calc R . .
C414 C 0.3001(8) 0.9386(6) 0.6381(5) 0.092(4) Uani 1 1 d G . .
H414 H 0.3441 0.9863 0.6067 0.111 Uiso 1 1 calc R . .
C415 C 0.2280(9) 0.8212(6) 0.5947(4) 0.111(5) Uani 1 1 d G . .
H415 H 0.2238 0.7904 0.5344 0.133 Uiso 1 1 calc R . .
C416 C 0.1623(8) 0.7497(4) 0.6416(4) 0.092(4) Uani 1 1 d G . .
H416 H 0.1141 0.6712 0.6126 0.110 Uiso 1 1 calc R . .
C421 C 0.1700(6) 0.7792(5) 0.9140(3) 0.057(2) Uani 1 1 d G . .
C422 C 0.0956(5) 0.8065(6) 0.9730(5) 0.079(3) Uani 1 1 d G . .
H422 H -0.0030 0.7843 0.9508 0.095 Uiso 1 1 calc R . .
C423 C 0.1685(7) 0.8669(7) 1.0653(4) 0.108(4) Uani 1 1 d G . .
H423 H 0.1187 0.8851 1.1048 0.129 Uiso 1 1 calc R . .
C424 C 0.3159(7) 0.9000(7) 1.0985(3) 0.095(4) Uani 1 1 d G . .
H424 H 0.3646 0.9404 1.1603 0.114 Uiso 1 1 calc R . .
C425 C 0.3903(5) 0.8727(6) 1.0395(4) 0.082(3) Uani 1 1 d G . .
H425 H 0.4889 0.8949 1.0618 0.098 Uiso 1 1 calc R . .
C426 C 0.3174(6) 0.8123(6) 0.9473(4) 0.072(3) Uani 1 1 d G . .
H426 H 0.3672 0.7941 0.9078 0.086 Uiso 1 1 calc R . .
C431 C -0.0963(6) 0.7215(5) 0.7642(5) 0.060(2) Uani 1 1 d G . .
C432 C -0.1077(7) 0.8329(4) 0.7698(5) 0.087(3) Uani 1 1 d G . .
H432 H -0.0264 0.8971 0.7878 0.104 Uiso 1 1 calc R . .
C433 C -0.2406(8) 0.8483(5) 0.7487(5) 0.098(4) Uani 1 1 d G . .
H433 H -0.2483 0.9228 0.7525 0.118 Uiso 1 1 calc R . .
C434 C -0.3622(6) 0.7522(7) 0.7218(5) 0.085(3) Uani 1 1 d G . .
H434 H -0.4511 0.7625 0.7077 0.102 Uiso 1 1 calc R . .
C435 C -0.3508(6) 0.6409(5) 0.7162(6) 0.103(4) Uani 1 1 d G . .
H435 H -0.4321 0.5766 0.6982 0.124 Uiso 1 1 calc R . .
C436 C -0.2178(7) 0.6255(4) 0.7373(5) 0.092(4) Uani 1 1 d G . .
H436 H -0.2102 0.5510 0.7335 0.110 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
Os1 0.0506(2) 0.03398(17) 0.04180(19) 0.00600(12) 0.01695(14) 0.01379(13)
P1 0.0505(14) 0.0387(11) 0.0506(13) 0.0041(9) 0.0142(11) 0.0167(10)
P4 0.0643(16) 0.0363(11) 0.0478(13) 0.0065(9) 0.0122(12) 0.0138(11)
O1 0.042(3) 0.045(3) 0.043(3) 0.009(2) 0.012(3) 0.012(2)
O2 0.050(3) 0.050(3) 0.046(3) 0.009(2) 0.021(3) 0.017(3)
C3 0.045(5) 0.040(4) 0.046(5) 0.007(3) 0.018(4) 0.014(4)
C4 0.049(5) 0.032(4) 0.040(5) 0.012(3) 0.010(4) 0.015(4)
C5 0.029(4) 0.042(4) 0.043(4) 0.010(3) 0.009(4) 0.005(3)
Cl1 0.0401(13) 0.0943(17) 0.0555(13) 0.0124(12) 0.0057(11) 0.0110(12)
C1 0.108(11) 0.094(9) 0.119(10) 0.021(8) 0.061(9) 0.033(8)
O11 0.143(10) 0.125(9) 0.36(2) 0.064(11) 0.156(13) 0.034(8)
C2 0.098(8) 0.063(6) 0.074(7) 0.029(5) 0.028(7) 0.043(6)
O21 0.134(8) 0.097(6) 0.064(5) 0.011(4) -0.006(5) 0.046(5)
C111 0.073(6) 0.041(4) 0.053(5) 0.007(4) 0.025(5) 0.025(4)
C112 0.102(9) 0.091(7) 0.059(6) 0.017(5) 0.038(6) 0.049(7)
C113 0.111(10) 0.086(8) 0.067(7) 0.011(6) 0.033(7) 0.044(7)
C114 0.104(9) 0.068(6) 0.082(8) 0.001(6) 0.058(7) 0.014(6)
C115 0.070(7) 0.080(7) 0.086(8) 0.002(6) 0.034(6) 0.025(6)
C116 0.063(6) 0.055(5) 0.063(6) 0.006(4) 0.015(5) 0.025(5)
C121 0.050(5) 0.039(4) 0.046(5) 0.006(4) 0.002(4) 0.010(4)
C122 0.057(6) 0.046(5) 0.078(7) -0.005(5) 0.005(5) 0.008(5)
C123 0.057(6) 0.069(7) 0.087(7) 0.010(6) 0.014(6) 0.009(5)
C124 0.099(9) 0.051(6) 0.074(7) 0.006(5) 0.010(7) -0.003(6)
C125 0.097(9) 0.041(5) 0.074(7) -0.005(5) 0.022(6) 0.013(5)
C126 0.080(7) 0.047(5) 0.066(6) 0.004(4) 0.019(5) 0.020(5)
C131 0.052(5) 0.045(5) 0.057(5) 0.010(4) 0.022(4) 0.023(4)
C132 0.056(6) 0.048(5) 0.076(6) 0.011(5) 0.008(5) 0.017(5)
C133 0.063(7) 0.071(6) 0.072(7) 0.016(5) -0.006(5) 0.026(5)
C134 0.091(8) 0.097(8) 0.060(6) 0.023(6) 0.022(6) 0.051(7)
C135 0.077(7) 0.068(6) 0.078(7) 0.030(6) 0.024(6) 0.024(6)
C136 0.055(6) 0.054(5) 0.072(6) 0.012(5) 0.011(5) 0.014(5)
C411 0.070(6) 0.043(5) 0.064(6) 0.010(4) 0.010(5) 0.008(4)
C412 0.091(8) 0.043(5) 0.075(7) 0.009(5) 0.017(6) 0.000(5)
C413 0.083(8) 0.058(6) 0.106(9) 0.020(6) 0.015(7) 0.002(6)
C414 0.099(9) 0.072(7) 0.084(8) 0.042(6) 0.012(7) -0.004(6)
C415 0.161(13) 0.093(9) 0.060(7) 0.020(6) 0.033(8) 0.010(9)
C416 0.139(11) 0.054(6) 0.058(6) 0.013(5) 0.023(7) -0.001(6)
C421 0.066(6) 0.037(4) 0.052(5) 0.002(4) 0.006(5) 0.009(4)
C422 0.065(7) 0.088(7) 0.062(6) -0.006(5) 0.019(6) 0.005(6)
C423 0.076(9) 0.155(12) 0.074(8) -0.014(8) 0.026(7) 0.033(8)
C424 0.095(9) 0.111(9) 0.061(7) -0.014(6) 0.018(7) 0.035(8)
C425 0.067(7) 0.084(7) 0.073(7) -0.002(6) 0.011(6) 0.015(6)
C426 0.068(7) 0.074(6) 0.056(6) -0.009(5) 0.009(5) 0.022(5)
C431 0.077(7) 0.043(5) 0.057(5) 0.002(4) 0.021(5) 0.024(5)
C432 0.117(10) 0.047(5) 0.111(9) 0.022(6) 0.038(8) 0.050(6)
C433 0.132(12) 0.069(7) 0.113(10) 0.026(7) 0.043(9) 0.062(8)
C434 0.079(8) 0.082(8) 0.094(8) 0.020(6) 0.011(6) 0.045(7)
C435 0.053(7) 0.070(7) 0.159(12) 0.016(7) -0.001(7) 0.020(6)
C436 0.066(7) 0.066(7) 0.130(10) 0.015(6) 0.010(7) 0.028(6)
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
Os1 C1 1.806(15) . ?
Os1 C2 1.863(11) . ?
Os1 O2 2.105(5) . ?
Os1 O1 2.115(5) . ?
Os1 P4 2.384(2) . ?
Os1 P1 2.394(2) . ?
P1 C121 1.835(5) . ?
P1 C111 1.844(5) . ?
P1 C131 1.844(5) . ?
P4 C421 1.824(5) . ?
P4 C431 1.830(5) . ?
P4 C411 1.837(5) . ?
O1 C4 1.302(8) . ?
O2 C3 1.310(9) . ?
C3 C5 1.394(10) . ?
C3 C4 1.447(11) . ?
C4 C5 1.399(10) 2_567 ?
C5 C4 1.399(10) 2_567 ?
C5 Cl1 1.736(7) . ?
C1 O11 1.186(15) . ?
C2 O21 1.184(11) . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C112 H112 0.9300 . ?
C113 C114 1.3900 . ?
C113 H113 0.9300 . ?
C114 C115 1.3900 . ?
C114 H114 0.9300 . ?
C115 C116 1.3900 . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C122 H122 0.9300 . ?
C123 C124 1.3900 . ?
C123 H123 0.9300 . ?
C124 C125 1.3900 . ?
C124 H124 0.9300 . ?
C125 C126 1.3900 . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C132 H132 0.9300 . ?
C133 C134 1.3900 . ?
C133 H133 0.9300 . ?
C134 C135 1.3900 . ?
C134 H134 0.9300 . ?
C135 C136 1.3900 . ?
C135 H135 0.9300 . ?
C136 H136 0.9300 . ?
C411 C412 1.3900 . ?
C411 C416 1.3900 . ?
C412 C413 1.3900 . ?
C412 H412 0.9300 . ?
C413 C414 1.3900 . ?
C413 H413 0.9300 . ?
C414 C415 1.3900 . ?
C414 H414 0.9300 . ?
C415 C416 1.3900 . ?
C415 H415 0.9300 . ?
C416 H416 0.9300 . ?
C421 C422 1.3900 . ?
C421 C426 1.3900 . ?
C422 C423 1.3900 . ?
C422 H422 0.9300 . ?
C423 C424 1.3900 . ?
C423 H423 0.9300 . ?
C424 C425 1.3900 . ?
C424 H424 0.9300 . ?
C425 C426 1.3900 . ?
C425 H425 0.9300 . ?
C426 H426 0.9300 . ?
C431 C432 1.3900 . ?
C431 C436 1.3900 . ?
C432 C433 1.3900 . ?
C432 H432 0.9300 . ?
C433 C434 1.3900 . ?
C433 H433 0.9300 . ?
C434 C435 1.3900 . ?
C434 H434 0.9300 . ?
C435 C436 1.3900 . ?
C435 H435 0.9300 . ?
C436 H436 0.9300 . ?