#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:27:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178511 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061455.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_4061455
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0501780
_journal_year                    2005
_chemical_formula_sum            'C61 H70 N3 O2 P Ru'
_chemical_formula_weight         1009.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.765(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3875(11)
_cell_length_b                   29.217(2)
_cell_length_c                   14.0010(12)
_cell_measurement_temperature    117(1)
_cell_volume                     5426.2(8)
_diffrn_ambient_temperature      117(1)
_exptl_crystal_density_diffrn    1.235
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061455
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C1 C 0.5004(3) 0.98213(13) 0.2229(3) 0.0252(8) Uani 1 1 d . . .
C2 C 0.4958(3) 1.00723(14) 0.1376(3) 0.0318(9) Uani 1 1 d . . .
H2 H 0.4468 1.0002 0.0862 0.038 Uiso 1 1 calc R . .
C3 C 0.5621(4) 1.04204(15) 0.1281(3) 0.0375(10) Uani 1 1 d . . .
H3 H 0.5570 1.0587 0.0710 0.045 Uiso 1 1 calc R . .
C4 C 0.6359(4) 1.05241(16) 0.2026(3) 0.0432(11) Uani 1 1 d . . .
H4 H 0.6813 1.0757 0.1947 0.052 Uiso 1 1 calc R . .
C5 C 0.6447(3) 1.02885(15) 0.2902(3) 0.0357(10) Uani 1 1 d . . .
C6 C 0.5742(3) 0.99422(12) 0.2989(3) 0.0241(8) Uani 1 1 d . . .
C7 C 0.6203(3) 0.93670(12) 0.4128(2) 0.0228(8) Uani 1 1 d . . .
C8 C 0.6117(3) 0.91546(13) 0.5083(3) 0.0231(8) Uani 1 1 d . . .
C9 C 0.5761(3) 0.93577(13) 0.5867(3) 0.0260(8) Uani 1 1 d . . .
H9 H 0.5451 0.9643 0.5812 0.031 Uiso 1 1 calc R . .
C10 C 0.5881(3) 0.91218(13) 0.6736(3) 0.0290(9) Uani 1 1 d . . .
H10 H 0.5642 0.9248 0.7271 0.035 Uiso 1 1 calc R . .
C11 C 0.6355(3) 0.86978(13) 0.6810(3) 0.0262(8) Uani 1 1 d . . .
H11 H 0.6472 0.8547 0.7400 0.031 Uiso 1 1 calc R . .
C12 C 0.6648(3) 0.85055(13) 0.5996(3) 0.0229(7) Uani 1 1 d . . .
C13 C 0.7169(3) 0.80571(13) 0.5927(3) 0.0247(8) Uani 1 1 d . . .
C14 C 0.7994(3) 0.75513(13) 0.4977(2) 0.0251(8) Uani 1 1 d . . .
C15 C 0.7425(3) 0.71482(14) 0.4815(3) 0.0314(9) Uani 1 1 d . . .
C16 C 0.7951(4) 0.67399(15) 0.4732(3) 0.0426(12) Uani 1 1 d . . .
H16 H 0.7594 0.6467 0.4632 0.051 Uiso 1 1 calc R . .
C17 C 0.8982(4) 0.67334(16) 0.4795(3) 0.0493(14) Uani 1 1 d . . .
H17 H 0.9314 0.6458 0.4723 0.059 Uiso 1 1 calc R . .
C18 C 0.9526(4) 0.71257(17) 0.4964(3) 0.0434(12) Uani 1 1 d . . .
H18 H 1.0225 0.7114 0.5012 0.052 Uiso 1 1 calc R . .
C19 C 0.9047(3) 0.75489(14) 0.5066(3) 0.0302(9) Uani 1 1 d . . .
C20 C 0.4280(4) 0.94277(15) 0.2347(3) 0.0350(10) Uani 1 1 d . . .
H20 H 0.469(4) 0.9179(17) 0.267(3) 0.042 Uiso 1 1 calc . . .
C21 C 0.3488(4) 0.95539(18) 0.2994(4) 0.0497(13) Uani 1 1 d . . .
H21A H 0.3818 0.9659 0.3606 0.075 Uiso 1 1 calc R . .
H21B H 0.3086 0.9290 0.3088 0.075 Uiso 1 1 calc R . .
H21C H 0.3063 0.9792 0.2693 0.075 Uiso 1 1 calc R . .
C22 C 0.3759(5) 0.92350(17) 0.1400(3) 0.0534(14) Uani 1 1 d . . .
H22A H 0.3303 0.9459 0.1087 0.080 Uiso 1 1 calc R . .
H22B H 0.3389 0.8965 0.1524 0.080 Uiso 1 1 calc R . .
H22C H 0.4255 0.9159 0.0990 0.080 Uiso 1 1 calc R . .
C23 C 0.7266(5) 1.0391(2) 0.3717(5) 0.0657(18) Uani 1 1 d . . .
H23 H 0.723(5) 1.016(2) 0.421(4) 0.079 Uiso 1 1 calc . . .
C24 C 0.7182(7) 1.0824(3) 0.4167(6) 0.143(5) Uani 1 1 d . . .
H24A H 0.6509 1.0862 0.4320 0.214 Uiso 1 1 calc R . .
H24B H 0.7329 1.1063 0.3737 0.214 Uiso 1 1 calc R . .
H24C H 0.7652 1.0839 0.4749 0.214 Uiso 1 1 calc R . .
C25 C 0.8270(7) 1.0353(8) 0.3409(13) 0.338(16) Uani 1 1 d . . .
H25A H 0.8542 1.0654 0.3341 0.508 Uiso 1 1 calc R . .
H25B H 0.8216 1.0196 0.2802 0.508 Uiso 1 1 calc R . .
H25C H 0.8708 1.0185 0.3883 0.508 Uiso 1 1 calc R . .
C26 C 0.6285(4) 0.71418(15) 0.4736(3) 0.0380(10) Uani 1 1 d . . .
H26 H 0.606(4) 0.7461(18) 0.474(3) 0.046 Uiso 1 1 calc . . .
C27 C 0.5917(4) 0.6906(2) 0.5583(3) 0.0555(14) Uani 1 1 d . . .
H27A H 0.6135 0.6593 0.5608 0.083 Uiso 1 1 calc R . .
H27B H 0.5194 0.6917 0.5512 0.083 Uiso 1 1 calc R . .
H27C H 0.6188 0.7059 0.6169 0.083 Uiso 1 1 calc R . .
C28 C 0.5777(5) 0.6932(3) 0.3823(4) 0.082(2) Uani 1 1 d . . .
H28A H 0.6011 0.7079 0.3281 0.123 Uiso 1 1 calc R . .
H28B H 0.5061 0.6972 0.3785 0.123 Uiso 1 1 calc R . .
H28C H 0.5932 0.6612 0.3816 0.123 Uiso 1 1 calc R . .
C29 C 0.9659(3) 0.79718(16) 0.5336(3) 0.0367(10) Uani 1 1 d . . .
H29 H 0.926(4) 0.8235(17) 0.508(3) 0.044 Uiso 1 1 calc . . .
C30 C 0.9838(4) 0.80237(19) 0.6433(4) 0.0536(13) Uani 1 1 d . . .
H30A H 0.9204 0.8018 0.6679 0.080 Uiso 1 1 calc R . .
H30B H 1.0172 0.8309 0.6598 0.080 Uiso 1 1 calc R . .
H30C H 1.0252 0.7776 0.6709 0.080 Uiso 1 1 calc R . .
C31 C 1.0663(4) 0.7991(2) 0.4943(4) 0.0546(14) Uani 1 1 d . . .
H31A H 1.1108 0.7763 0.5256 0.082 Uiso 1 1 calc R . .
H31B H 1.0958 0.8288 0.5062 0.082 Uiso 1 1 calc R . .
H31C H 1.0555 0.7934 0.4261 0.082 Uiso 1 1 calc R . .
C32 C 0.5956(3) 0.82271(13) 0.3285(3) 0.0248(8) Uani 1 1 d . . .
C33 C 0.4926(3) 0.81642(13) 0.3472(3) 0.0258(8) Uani 1 1 d . . .
C34 C 0.4607(3) 0.81433(16) 0.4386(3) 0.0371(10) Uani 1 1 d . . .
H34 H 0.5077 0.8172 0.4935 0.044 Uiso 1 1 calc R . .
C35 C 0.3605(4) 0.8080(2) 0.4477(4) 0.0548(15) Uani 1 1 d . . .
H35 H 0.3404 0.8065 0.5086 0.066 Uiso 1 1 calc R . .
C36 C 0.2895(4) 0.8039(2) 0.3668(4) 0.0623(17) Uani 1 1 d . . .
H36 H 0.2218 0.8002 0.3734 0.075 Uiso 1 1 calc R . .
C37 C 0.3192(4) 0.80525(19) 0.2764(4) 0.0522(13) Uani 1 1 d . . .
H37 H 0.2715 0.8023 0.2219 0.063 Uiso 1 1 calc R . .
C38 C 0.4189(3) 0.81097(14) 0.2669(3) 0.0342(9) Uani 1 1 d . . .
H38 H 0.4382 0.8113 0.2055 0.041 Uiso 1 1 calc R . .
C39 C 0.9085(3) 0.87533(14) 0.2913(3) 0.0295(9) Uani 1 1 d . . .
C40 C 0.9319(3) 0.89852(15) 0.3784(3) 0.0344(9) Uani 1 1 d . . .
H40 H 0.8932 0.8936 0.4278 0.041 Uiso 1 1 calc R . .
C41 C 1.0115(4) 0.92867(17) 0.3922(4) 0.0454(11) Uani 1 1 d . . .
H41 H 1.0261 0.9440 0.4506 0.054 Uiso 1 1 calc R . .
C42 C 1.0693(4) 0.93610(18) 0.3199(4) 0.0539(14) Uani 1 1 d . . .
H42 H 1.1235 0.9562 0.3297 0.065 Uiso 1 1 calc R . .
C43 C 1.0474(4) 0.91397(19) 0.2332(4) 0.0549(14) Uani 1 1 d . . .
H43 H 1.0867 0.9192 0.1844 0.066 Uiso 1 1 calc R . .
C44 C 0.9676(4) 0.88404(16) 0.2185(3) 0.0405(11) Uani 1 1 d . . .
H44 H 0.9529 0.8694 0.1593 0.049 Uiso 1 1 calc R . .
C45 C 0.8566(3) 0.77907(13) 0.2589(3) 0.0273(8) Uani 1 1 d . . .
C46 C 0.7901(3) 0.74235(14) 0.2549(3) 0.0327(9) Uani 1 1 d . . .
H46 H 0.7235 0.7473 0.2643 0.039 Uiso 1 1 calc R . .
C47 C 0.8221(4) 0.69860(15) 0.2370(3) 0.0398(11) Uani 1 1 d . . .
H47 H 0.7767 0.6744 0.2335 0.048 Uiso 1 1 calc R . .
C48 C 0.9204(4) 0.69060(16) 0.2244(3) 0.0433(11) Uani 1 1 d . . .
H48 H 0.9417 0.6611 0.2124 0.052 Uiso 1 1 calc R . .
C49 C 0.9883(4) 0.72697(15) 0.2296(3) 0.0401(11) Uani 1 1 d . . .
H49 H 1.0552 0.7218 0.2218 0.048 Uiso 1 1 calc R . .
C50 C 0.9558(3) 0.77074(14) 0.2463(3) 0.0319(9) Uani 1 1 d . . .
H50 H 1.0011 0.7950 0.2491 0.038 Uiso 1 1 calc R . .
C51 C 0.7429(3) 0.84932(14) 0.1544(3) 0.0265(8) Uani 1 1 d . . .
C52 C 0.6889(3) 0.89014(14) 0.1421(3) 0.0313(9) Uani 1 1 d . . .
H52 H 0.6816 0.9083 0.1952 0.038 Uiso 1 1 calc R . .
C53 C 0.6461(4) 0.90363(16) 0.0509(3) 0.0397(11) Uani 1 1 d . . .
H53 H 0.6097 0.9308 0.0431 0.048 Uiso 1 1 calc R . .
C54 C 0.6569(4) 0.87693(17) -0.0291(3) 0.0433(11) Uani 1 1 d . . .
H54 H 0.6287 0.8864 -0.0902 0.052 Uiso 1 1 calc R . .
C55 C 0.7096(4) 0.83633(16) -0.0175(3) 0.0386(10) Uani 1 1 d . . .
H55 H 0.7165 0.8182 -0.0708 0.046 Uiso 1 1 calc R . .
C56 C 0.7524(3) 0.82266(14) 0.0736(3) 0.0311(9) Uani 1 1 d . . .
H56 H 0.7881 0.7953 0.0810 0.037 Uiso 1 1 calc R . .
C57 C 0.8812(6) 0.9273(3) 0.6658(8) 0.113(3) Uani 1 1 d . . .
H57A H 0.8098 0.9307 0.6479 0.169 Uiso 1 1 calc R . .
H57B H 0.9052 0.9025 0.6300 0.169 Uiso 1 1 calc R . .
H57C H 0.9145 0.9551 0.6518 0.169 Uiso 1 1 calc R . .
C58 C 0.9041(8) 0.9168(4) 0.7763(10) 0.144(5) Uani 1 1 d . . .
H58A H 0.8746 0.8873 0.7874 0.173 Uiso 1 1 calc R . .
H58B H 0.9766 0.9136 0.7922 0.173 Uiso 1 1 calc R . .
C59 C 0.8707(8) 0.9487(4) 0.8434(10) 0.149(5) Uani 1 1 d . . .
H59A H 0.7978 0.9507 0.8311 0.178 Uiso 1 1 calc R . .
H59B H 0.8973 0.9787 0.8312 0.178 Uiso 1 1 calc R . .
C60 C 0.9006(10) 0.9373(5) 0.9466(10) 0.160(5) Uani 1 1 d . . .
H60A H 0.9734 0.9351 0.9600 0.192 Uiso 1 1 calc R . .
H60B H 0.8723 0.9079 0.9607 0.192 Uiso 1 1 calc R . .
C61 C 0.8602(10) 0.9768(5) 1.0158(13) 0.204(8) Uani 1 1 d . . .
H61A H 0.8902 1.0057 1.0035 0.306 Uiso 1 1 calc R . .
H61B H 0.8787 0.9687 1.0822 0.306 Uiso 1 1 calc R . .
H61C H 0.7882 0.9792 1.0020 0.306 Uiso 1 1 calc R . .
H32 H 0.604(3) 0.8187(12) 0.263(3) 0.016(9) Uiso 1 1 d . . .
N1 N 0.5715(2) 0.97327(10) 0.3905(2) 0.0252(7) Uani 1 1 d . . .
N2 N 0.6498(2) 0.87302(10) 0.5153(2) 0.0207(6) Uani 1 1 d . . .
N3 N 0.7488(2) 0.79857(10) 0.5059(2) 0.0220(6) Uani 1 1 d . . .
O1 O 0.6825(2) 0.91524(9) 0.36171(18) 0.0259(6) Uani 1 1 d . . .
O2 O 0.7293(2) 0.78057(9) 0.66379(18) 0.0333(7) Uani 1 1 d . . .
P P 0.80318(8) 0.83524(3) 0.27641(7) 0.0234(2) Uani 1 1 d . . .
Ru Ru 0.70764(2) 0.847844(10) 0.40097(2) 0.02010(9) Uani 1 1 d . . .
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
C1 C2 1.395(5) . ?
C1 C6 1.397(5) . ?
C1 C20 1.527(6) . ?
C2 C3 1.368(6) . ?
C3 C4 1.371(7) . ?
C4 C5 1.397(6) . ?
C5 C6 1.400(6) . ?
C5 C23 1.502(7) . ?
C6 N1 1.426(4) . ?
C7 N1 1.269(5) . ?
C7 O1 1.326(4) . ?
C7 C8 1.493(5) . ?
C8 N2 1.339(5) . ?
C8 C9 1.387(5) . ?
C9 C10 1.388(5) . ?
C10 C11 1.389(5) . ?
C11 C12 1.375(5) . ?
C12 N2 1.342(4) . ?
C12 C13 1.493(5) . ?
C13 O2 1.230(4) . ?
C13 N3 1.359(5) . ?
C14 C19 1.398(6) . ?
C14 C15 1.404(6) . ?
C14 N3 1.451(5) . ?
C15 C16 1.397(6) . ?
C15 C26 1.516(7) . ?
C16 C17 1.373(7) . ?
C17 C18 1.361(7) . ?
C18 C19 1.409(6) . ?
C19 C29 1.503(6) . ?
C20 C22 1.521(6) . ?
C20 C21 1.530(7) . ?
C23 C24 1.424(10) . ?
C23 C25 1.471(15) . ?
C26 C28 1.497(7) . ?
C26 C27 1.510(6) . ?
C29 C31 1.520(6) . ?
C29 C30 1.528(7) . ?
C32 C33 1.450(5) . ?
C32 Ru 1.846(4) . ?
C33 C38 1.401(6) . ?
C33 C34 1.404(5) . ?
C34 C35 1.377(6) . ?
C35 C36 1.381(8) . ?
C36 C37 1.377(8) . ?
C37 C38 1.370(6) . ?
C39 C40 1.392(6) . ?
C39 C44 1.396(6) . ?
C39 P 1.824(4) . ?
C40 C41 1.376(6) . ?
C41 C42 1.372(7) . ?
C42 C43 1.371(8) . ?
C43 C44 1.374(7) . ?
C45 C50 1.384(6) . ?
C45 C46 1.391(6) . ?
C45 P 1.820(4) . ?
C46 C47 1.382(6) . ?
C47 C48 1.372(7) . ?
C48 C49 1.393(7) . ?
C49 C50 1.381(6) . ?
C51 C52 1.393(6) . ?
C51 C56 1.393(5) . ?
C51 P 1.835(4) . ?
C52 C53 1.384(6) . ?
C53 C54 1.388(6) . ?
C54 C55 1.379(7) . ?
C55 C56 1.385(6) . ?
C57 C58 1.565(15) . ?
C58 C59 1.438(16) . ?
C59 C60 1.485(15) . ?
C60 C61 1.644(19) . ?
N2 Ru 2.009(3) . ?
N3 Ru 2.077(3) . ?
O1 Ru 2.060(3) . ?
P Ru 2.3273(10) . ?
