#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:26:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178509 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/12/4061250.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_4061250
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049408l
_journal_year                    2004
_chemical_formula_sum            'C41 H37 Cl O P2 Ru'
_chemical_formula_weight         744.17
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.98(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.502(3)
_cell_length_b                   9.974(3)
_cell_length_c                   19.771(6)
_cell_measurement_temperature    150(2)
_cell_volume                     1737.5(9)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.422
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4061250
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.99851(9) 0.9820(2) 0.25027(4) 0.04079(17) Uani 1 1 d D . .
Cl1 Cl 1.0278(5) 1.1813(4) 0.17787(17) 0.0973(11) Uani 1 1 d . . .
P1 P 0.7966(3) 0.9051(2) 0.14658(13) 0.0421(6) Uani 1 1 d . . .
P2 P 1.2007(3) 1.0584(2) 0.35379(13) 0.0468(7) Uani 1 1 d . . .
C1 C 0.9649(9) 0.8406(9) 0.2970(4) 0.0473(14) Uani 1 1 d D . .
O1 O 0.9624(7) 0.7789(8) 0.3266(3) 0.0473(14) Uani 1 1 d D . .
C18 C 1.1872(11) 1.0234(9) 0.4406(5) 0.046(3) Uani 1 1 d D . .
C19 C 1.2178(13) 0.8949(10) 0.4728(6) 0.065(3) Uani 1 1 d D . .
H19 H 1.2475 0.8270 0.4472 0.078 Uiso 1 1 calc R . .
C20 C 1.2082(12) 0.8604(14) 0.5375(5) 0.069(3) Uani 1 1 d D . .
H20 H 1.2376 0.7744 0.5588 0.083 Uiso 1 1 calc R . .
C21 C 1.1544(14) 0.9562(16) 0.5695(7) 0.093(6) Uani 1 1 d D . .
H21 H 1.1464 0.9356 0.6148 0.111 Uiso 1 1 calc R . .
C22 C 1.1109(14) 1.0808(12) 0.5411(6) 0.078(4) Uani 1 1 d D . .
H22 H 1.0659 1.1415 0.5641 0.094 Uiso 1 1 calc R . .
C23 C 1.1330(12) 1.1183(11) 0.4776(5) 0.062(3) Uani 1 1 d D . .
H23 H 1.1116 1.2074 0.4597 0.075 Uiso 1 1 calc R . .
C24 C 1.2426(12) 1.2345(11) 0.3502(4) 0.049(3) Uani 1 1 d . . .
C25 C 1.3715(12) 1.2838(12) 0.3433(6) 0.053(3) Uani 1 1 d . . .
H25 H 1.4496 1.2216 0.3467 0.064 Uiso 1 1 calc R . .
C26 C 1.3966(14) 1.4187(14) 0.3317(5) 0.064(3) Uani 1 1 d . . .
H26 H 1.4872 1.4471 0.3263 0.077 Uiso 1 1 calc R . .
C27 C 1.2825(16) 1.5094(15) 0.3284(6) 0.079(5) Uani 1 1 d . . .
H27 H 1.2977 1.6020 0.3222 0.094 Uiso 1 1 calc R . .
C28 C 1.1504(16) 1.4697(19) 0.3339(5) 0.082(4) Uani 1 1 d . . .
H28 H 1.0737 1.5335 0.3303 0.099 Uiso 1 1 calc R . .
C29 C 1.1279(16) 1.3298(14) 0.3452(6) 0.074(4) Uani 1 1 d . . .
H29 H 1.0361 1.3013 0.3494 0.088 Uiso 1 1 calc R . .
C30 C 0.7590(11) 0.7244(11) 0.1497(5) 0.051(3) Uani 1 1 d . . .
C31 C 0.8696(10) 0.6326(10) 0.1546(5) 0.049(2) Uani 1 1 d . . .
H31 H 0.9612 0.6620 0.1506 0.058 Uiso 1 1 calc R . .
C32 C 0.8509(13) 0.5014(12) 0.1651(5) 0.058(3) Uani 1 1 d . . .
H32 H 0.9284 0.4394 0.1672 0.070 Uiso 1 1 calc R . .
C33 C 0.7207(14) 0.4560(12) 0.1727(5) 0.063(3) Uani 1 1 d . . .
H33 H 0.7079 0.3638 0.1810 0.076 Uiso 1 1 calc R . .
C34 C 0.6143(17) 0.5447(13) 0.1681(7) 0.077(4) Uani 1 1 d . . .
H34 H 0.5241 0.5120 0.1724 0.093 Uiso 1 1 calc R . .
C35 C 0.6232(14) 0.6842(12) 0.1573(5) 0.056(3) Uani 1 1 d . . .
H35 H 0.5450 0.7453 0.1553 0.067 Uiso 1 1 calc R . .
C36 C 0.8193(13) 0.9404(11) 0.0589(5) 0.053(3) Uani 1 1 d . . .
C37 C 0.7830(13) 1.0704(15) 0.0331(5) 0.066(4) Uani 1 1 d . . .
H37 H 0.7441 1.1340 0.0573 0.080 Uiso 1 1 calc R . .
C38 C 0.8067(13) 1.1021(16) -0.0298(7) 0.083(4) Uani 1 1 d . . .
H38 H 0.7868 1.1913 -0.0477 0.099 Uiso 1 1 calc R . .
C39 C 0.8589(14) 1.0091(15) -0.0689(5) 0.074(5) Uani 1 1 d . . .
H39 H 0.8712 1.0344 -0.1127 0.089 Uiso 1 1 calc R . .
C40 C 0.892(2) 0.879(2) -0.0414(7) 0.115(6) Uani 1 1 d . . .
H40 H 0.9265 0.8135 -0.0665 0.137 Uiso 1 1 calc R . .
C41 C 0.8736(14) 0.8466(15) 0.0234(6) 0.081(4) Uani 1 1 d . . .
H41 H 0.8986 0.7591 0.0433 0.097 Uiso 1 1 calc R . .
C2 C 1.1621(9) 0.8776(9) 0.2288(5) 0.0565(19) Uani 1 1 d DU . .
H2A H 1.1308 0.7823 0.2218 0.068 Uiso 1 1 calc R . .
H2B H 1.1636 0.9105 0.1818 0.068 Uiso 1 1 calc R . .
C4 C 1.3631(11) 0.9602(12) 0.3493(5) 0.065(3) Uani 1 1 d DU . .
C5 C 1.5113(10) 0.9596(10) 0.4033(5) 0.064(3) Uani 1 1 d DU . .
C7 C 1.6302(13) 0.8879(13) 0.3937(7) 0.091(4) Uani 1 1 d DU . .
H7 H 1.7327 0.8882 0.4271 0.110 Uiso 1 1 calc R . .
C8 C 1.5782(13) 0.8187(14) 0.3302(6) 0.081(3) Uani 1 1 d DU . .
H8 H 1.6544 0.7667 0.3223 0.097 Uiso 1 1 calc R . .
C9 C 1.4380(9) 0.8078(8) 0.2747(4) 0.0545(18) Uani 1 1 d DU . .
H9 H 1.4217 0.7531 0.2330 0.065 Uiso 1 1 calc R . .
C3 C 1.3198(9) 0.8832(8) 0.2836(4) 0.0497(19) Uani 1 1 d DU . .
C6 C 1.5477(12) 1.0352(11) 0.4720(5) 0.076(3) Uani 1 1 d DU . .
H6A H 1.4933 1.1209 0.4619 0.114 Uiso 1 1 calc R . .
H6B H 1.6572 1.0519 0.4936 0.114 Uiso 1 1 calc R . .
H6C H 1.5168 0.9829 0.5061 0.114 Uiso 1 1 calc R . .
C10 C 0.7380(13) 1.0929(14) 0.2577(7) 0.095(4) Uani 1 1 d DU . .
H10A H 0.7856 1.0076 0.2788 0.143 Uiso 1 1 calc R . .
H10B H 0.7049 1.1399 0.2927 0.143 Uiso 1 1 calc R . .
H10C H 0.8115 1.1485 0.2465 0.143 Uiso 1 1 calc R . .
C12 C 0.6171(9) 0.9864(12) 0.1362(5) 0.060(2) Uani 1 1 d DU . .
C13 C 0.4841(9) 0.9598(12) 0.0723(6) 0.083(3) Uani 1 1 d DU . .
C15 C 0.3432(14) 1.0165(15) 0.0612(9) 0.117(4) Uani 1 1 d DU . .
H15 H 0.2528 1.0005 0.0200 0.140 Uiso 1 1 calc R . .
C16 C 0.3539(16) 1.0971(18) 0.1172(7) 0.108(5) Uani 1 1 d DU . .
H16 H 0.2609 1.1428 0.1084 0.130 Uiso 1 1 calc R . .
C17 C 0.4594(13) 1.1320(15) 0.1828(7) 0.092(4) Uani 1 1 d DU . .
H17 H 0.4434 1.1882 0.2181 0.110 Uiso 1 1 calc R . .
C11 C 0.6047(11) 1.0666(9) 0.1897(6) 0.073(3) Uani 1 1 d DU . .
C14 C 0.4729(12) 0.8722(13) 0.0083(6) 0.086(3) Uani 1 1 d DU . .
H14A H 0.5271 0.9147 -0.0195 0.129 Uiso 1 1 calc R . .
H14B H 0.3660 0.8603 -0.0232 0.129 Uiso 1 1 calc R . .
H14C H 0.5184 0.7845 0.0261 0.129 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
Ru C1 1.780(9) . ?
Ru C2 2.043(8) . ?
Ru P2 2.349(3) . ?
Ru P1 2.351(3) . ?
Ru Cl1 2.525(4) . ?
P1 C12 1.829(9) . ?
P1 C30 1.842(11) . ?
P1 C36 1.858(9) . ?
P2 C18 1.803(9) . ?
P2 C24 1.808(12) . ?
P2 C4 1.857(10) . ?
C1 O1 0.855(9) . ?
C18 C23 1.407(11) . ?
C18 C19 1.412(12) . ?
C19 C20 1.360(12) . ?
C20 C21 1.348(16) . ?
C21 C22 1.363(17) . ?
C22 C23 1.398(11) . ?
C24 C25 1.373(14) . ?
C24 C29 1.422(16) . ?
C25 C26 1.400(18) . ?
C26 C27 1.395(18) . ?
C27 C28 1.358(18) . ?
C28 C29 1.44(2) . ?
C30 C31 1.370(14) . ?
C30 C35 1.412(14) . ?
C31 C32 1.347(17) . ?
C32 C33 1.377(16) . ?
C33 C34 1.321(18) . ?
C34 C35 1.416(17) . ?
C36 C41 1.380(17) . ?
C36 C37 1.389(17) . ?
C37 C38 1.381(14) . ?
C38 C39 1.409(19) . ?
C39 C40 1.40(2) . ?
C40 C41 1.395(16) . ?
C2 C3 1.486(10) . ?
C4 C5 1.413(11) . ?
C4 C3 1.431(11) . ?
C5 C7 1.408(13) . ?
C5 C6 1.478(11) . ?
C7 C8 1.352(15) . ?
C8 C9 1.378(13) . ?
C9 C3 1.417(10) . ?
C10 C11 1.486(12) . ?
C12 C11 1.366(12) . ?
C12 C13 1.438(12) . ?
C13 C15 1.393(13) . ?
C13 C14 1.508(13) . ?
C15 C16 1.341(16) . ?
C16 C17 1.355(15) . ?
C17 C11 1.486(12) . ?
