#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/4/4300797.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_4300797 _journal_name_full 'Inorganic Chemistry' _journal_year 2005 _chemical_formula_sum 'C44 H75 N3 O P2 Ru' _chemical_formula_weight 825.08 _symmetry_cell_setting monoclinic _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 44.327(10) _cell_length_b 10.868(2) _cell_length_c 21.270(5) _cell_angle_alpha 90.00 _cell_angle_beta 116.770(3) _cell_angle_gamma 90.00 _cell_volume 9149(4) _cell_formula_units_Z 8 _cell_measurement_temperature 223(2) _exptl_crystal_density_diffrn 1.198 _diffrn_ambient_temperature 223(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 Ru1 Ru 0.166097(17) 0.37004(5) 0.53332(3) 0.03102(18) Uani 1 1 d . . . P1 P 0.19253(5) 0.54534(17) 0.60490(10) 0.0339(5) Uani 1 1 d . . . P2 P 0.15694(5) 0.20911(18) 0.44711(11) 0.0353(5) Uani 1 1 d . . . O1 O 0.21820(14) 0.2226(5) 0.6478(3) 0.0511(16) Uani 1 1 d . . . N1 N 0.12157(15) 0.3415(5) 0.5515(3) 0.0376(16) Uani 1 1 d . . . N2 N 0.11845(16) 0.4688(5) 0.4685(3) 0.0389(16) Uani 1 1 d . . . N3 N 0.07100(19) 0.4606(7) 0.4922(4) 0.047(2) Uani 1 1 d . . . H3 H 0.064(2) 0.508(7) 0.464(4) 0.057 Uiso 1 1 d . . . C1 C 0.19832(19) 0.2807(6) 0.6004(4) 0.0340(19) Uani 1 1 d . . . C2 C 0.19108(19) 0.6474(6) 0.5347(4) 0.0356(19) Uani 1 1 d . . . H2A H 0.1683 0.6814 0.5078 0.043 Uiso 1 1 calc R . . H2B H 0.2071 0.7156 0.5546 0.043 Uiso 1 1 calc R . . C3 C 0.20080(19) 0.5667(6) 0.4878(4) 0.0333(19) Uani 1 1 d . . . C4 C 0.19428(18) 0.4379(7) 0.4864(4) 0.0350(19) Uani 1 1 d . . . C5 C 0.20511(17) 0.3659(7) 0.4462(3) 0.0319(17) Uani 1 1 d . . . C6 C 0.19685(19) 0.2277(6) 0.4417(4) 0.036(2) Uani 1 1 d . . . H6A H 0.2150 0.1837 0.4805 0.043 Uiso 1 1 calc R . . H6B H 0.1947 0.1939 0.3972 0.043 Uiso 1 1 calc R . . C7 C 0.21687(19) 0.6158(7) 0.4510(4) 0.042(2) Uani 1 1 d . . . H7 H 0.2207 0.7011 0.4524 0.050 Uiso 1 1 calc R . . C8 C 0.2274(2) 0.5406(7) 0.4120(4) 0.048(2) Uani 1 1 d . . . H8 H 0.2381 0.5744 0.3866 0.057 Uiso 1 1 calc R . . C9 C 0.22189(19) 0.4146(7) 0.4110(4) 0.041(2) Uani 1 1 d . . . H9 H 0.2297 0.3623 0.3862 0.049 Uiso 1 1 calc R . . C10 C 0.2399(2) 0.5412(7) 0.6649(4) 0.039(2) Uani 1 1 d . . . C11 C 0.25965(19) 0.4616(7) 0.6353(4) 0.047(2) Uani 1 1 d . . . H11A H 0.2567 0.4954 0.5908 0.070 Uiso 1 1 calc R . . H11B H 0.2511 0.3779 0.6283 0.070 Uiso 1 1 calc R . . H11C H 0.2835 0.4615 0.6685 0.070 Uiso 1 1 calc R . . C12 C 0.2566(2) 0.6676(6) 0.6754(4) 0.048(2) Uani 1 1 d . . . H12A H 0.2799 0.6622 0.7114 0.072 Uiso 1 1 calc R . . H12B H 0.2445 0.7261 0.6900 0.072 Uiso 1 1 calc R . . H12C H 0.2561 0.6948 0.6315 0.072 Uiso 1 1 calc R . . C13 C 0.2470(2) 0.4869(7) 0.7383(4) 0.046(2) Uani 1 1 d . . . H13A H 0.2712 0.4829 0.7680 0.069 Uiso 1 1 calc R . . H13B H 0.2375 0.4049 0.7322 0.069 Uiso 1 1 calc R . . H13C H 0.2368 0.5392 0.7603 0.069 Uiso 1 1 calc R . . C14 C 0.1719(2) 0.6251(7) 0.6540(4) 0.0415(19) Uani 1 1 d . . . C15 C 0.1380(2) 0.6774(7) 0.6009(4) 0.052(2) Uani 1 1 d . . . H15A H 0.1246 0.6124 0.5694 0.079 Uiso 1 1 calc R . . H15B H 0.1418 0.7420 0.5738 0.079 Uiso 1 1 calc R . . H15C H 0.1261 0.7109 0.6256 0.079 Uiso 1 1 calc R . . C16 C 0.1647(2) 0.5277(7) 0.6977(4) 0.053(2) Uani 1 1 d . . . H16A H 0.1506 0.5632 0.7172 0.079 Uiso 1 1 calc R . . H16B H 0.1859 0.5000 0.7357 0.079 Uiso 1 1 calc R . . H16C H 0.1531 0.4584 0.6679 0.079 Uiso 1 1 calc R . . C17 C 0.1909(2) 0.7336(7) 0.7018(4) 0.048(2) Uani 1 1 d . . . H17A H 0.1942 0.7977 0.6738 0.073 Uiso 1 1 calc R . . H17B H 0.2127 0.7056 0.7375 0.073 Uiso 1 1 calc R . . H17C H 0.1778 0.7660 0.7243 0.073 Uiso 1 1 calc R . . C18 C 0.1562(2) 0.0369(7) 0.4674(4) 0.043(2) Uani 1 1 d . . . C19 C 0.1776(2) 0.0186(7) 0.5459(4) 0.051(2) Uani 1 1 d . . . H19A H 0.1691 0.0707 0.5715 0.076 Uiso 1 1 calc R . . H19B H 0.2009 0.0402 0.5586 0.076 Uiso 1 1 calc R . . H19C H 0.1765 -0.0669 0.5578 0.076 Uiso 1 1 calc R . . C20 C 0.1211(2) -0.0085(7) 0.4476(5) 0.058(3) Uani 1 1 d . . . H20A H 0.1221 -0.0931 0.4630 0.086 Uiso 1 1 calc R . . H20B H 0.1077 -0.0042 0.3969 0.086 Uiso 1 1 calc R . . H20C H 0.1108 0.0423 0.4701 0.086 Uiso 1 1 calc R . . C21 C 0.1728(2) -0.0415(7) 0.4292(5) 0.060(3) Uani 1 1 d . . . H21A H 0.1737 -0.1271 0.4428 0.089 Uiso 1 1 calc R . . H21B H 0.1955 -0.0118 0.4425 0.089 Uiso 1 1 calc R . . H21C H 0.1593 -0.0340 0.3786 0.089 Uiso 1 1 calc R . . C22 C 0.1241(2) 0.2353(7) 0.3534(4) 0.042(2) Uani 1 1 d . . . C23 C 0.0889(2) 0.2392(8) 0.3511(4) 0.054(2) Uani 1 1 d . . . H23A H 0.0882 0.3052 0.3810 0.081 Uiso 1 1 calc R . . H23B H 0.0845 0.1614 0.3677 0.081 Uiso 1 1 calc R . . H23C H 0.0719 0.2535 0.3031 0.081 Uiso 1 1 calc R . . C24 C 0.1229(2) 0.1412(8) 0.2994(4) 0.064(3) Uani 1 1 d . . . H24A H 0.1061 0.1659 0.2529 0.096 Uiso 1 1 calc R . . H24B H 0.1169 0.0614 0.3109 0.096 Uiso 1 1 calc R . . H24C H 0.1448 0.1364 0.3000 0.096 Uiso 1 1 calc R . . C25 C 0.1312(2) 0.3589(7) 0.3294(4) 0.047(2) Uani 1 1 d . . . H25A H 0.1519 0.3540 0.3248 0.071 Uiso 1 1 calc R . . H25B H 0.1335 0.4214 0.3639 0.071 Uiso 1 1 calc R . . H25C H 0.1126 0.3804 0.2843 0.071 Uiso 1 1 calc R . . C26 C 0.1028(2) 0.4242(7) 0.5023(4) 0.040(2) Uani 1 1 d . . . C27 C 0.1098(2) 0.2387(7) 0.5733(4) 0.041(2) Uani 1 1 d . . . C28 C 0.1315(2) 0.1838(8) 0.6362(5) 0.055(3) Uani 1 1 d . . . H28 H 0.1529 0.2187 0.6633 0.065 Uiso 1 1 calc R . . C29 C 0.1223(3) 0.0776(9) 0.6602(5) 0.075(3) Uani 1 1 d . . . H29 H 0.1375 0.0409 0.7028 0.090 Uiso 1 1 calc R . . C30 C 0.0908(3) 0.0269(10) 0.6213(6) 0.089(4) Uani 1 1 d . . . H30 H 0.0846 -0.0450 0.6371 0.107 Uiso 1 1 calc R . . C31 C 0.0687(3) 0.0805(10) 0.5601(6) 0.077(3) Uani 1 1 d . . . H31 H 0.0472 0.0455 0.5341 0.093 Uiso 1 1 calc R . . C32 C 0.0774(2) 0.1860(8) 0.5353(5) 0.051(2) Uani 1 1 d . . . H32 H 0.0617 0.2226 0.4931 0.061 Uiso 1 1 calc R . . C33 C 0.1069(2) 0.5821(7) 0.4258(4) 0.044(2) Uani 1 1 d . . . H33A H 0.1258 0.6146 0.4186 0.053 Uiso 1 1 calc R . . H33B H 0.1016 0.6435 0.4530 0.053 Uiso 1 1 calc R . . C34 C 0.0763(2) 0.5686(7) 0.3539(4) 0.055(2) Uani 1 1 d . . . H34A H 0.0563 0.5473 0.3602 0.066 Uiso 1 1 calc R . . H34B H 0.0803 0.5018 0.3276 0.066 Uiso 1 1 calc R . . C35 C 0.0697(3) 0.6885(9) 0.3121(5) 0.083(4) Uani 1 1 d . . . H35A H 0.0633 0.7522 0.3363 0.099 Uiso 1 1 calc R . . H35B H 0.0908 0.7148 0.3119 0.099 Uiso 1 1 calc R . . C36 C 0.0433(3) 0.6798(9) 0.2387(5) 0.077(3) Uani 1 1 d . . . H36A H 0.0225 0.6502 0.2391 0.092 Uiso 1 1 calc R . . H36B H 0.0502 0.6180 0.2143 0.092 Uiso 1 1 calc R . . C37 C 0.0356(4) 0.7960(11) 0.1976(6) 0.136(6) Uani 1 1 d . . . H37A H 0.0562 0.8250 0.1961 0.163 Uiso 1 1 calc R . . H37B H 0.0289 0.8585 0.2222 0.163 Uiso 1 1 calc R . . C38 C 0.0080(3) 0.7842(11) 0.1235(6) 0.120(5) Uani 1 1 d . . . H38A H 0.0071 0.7001 0.1075 0.180 Uiso 1 1 calc R . . H38B H 0.0126 0.8392 0.0930 0.180 Uiso 1 1 calc R . . H38C H -0.0135 0.8057 0.1222 0.180 Uiso 1 1 calc R . . C39 C 0.0615(2) 0.4664(7) 0.5496(4) 0.049(2) Uani 1 1 d . . . H39A H 0.0816 0.4536 0.5946 0.059 Uiso 1 1 calc R . . H39B H 0.0453 0.4009 0.5438 0.059 Uiso 1 1 calc R . . C40 C 0.0460(2) 0.5901(8) 0.5501(5) 0.059(3) Uani 1 1 d . . . H40A H 0.0272 0.6047 0.5033 0.071 Uiso 1 1 calc R . . H40B H 0.0629 0.6541 0.5586 0.071 Uiso 1 1 calc R . . C41 C 0.0327(2) 0.6038(8) 0.6046(5) 0.063(3) Uani 1 1 d . . . H41A H 0.0509 0.5850 0.6515 0.076 Uiso 1 1 calc R . . H41B H 0.0144 0.5445 0.5944 0.076 Uiso 1 1 calc R . . C42 C 0.0196(2) 0.7339(9) 0.6047(5) 0.069(3) Uani 1 1 d . . . H42A H 0.0384 0.7924 0.6194 0.083 Uiso 1 1 calc R . . H42B H 0.0030 0.7557 0.5568 0.083 Uiso 1 1 calc R . . C43 C 0.0033(3) 0.7447(9) 0.6540(5) 0.076(3) Uani 1 1 d . . . H43A H 0.0193 0.7171 0.7013 0.091 Uiso 1 1 calc R . . H43B H -0.0167 0.6918 0.6372 0.091 Uiso 1 1 calc R . . C44 C -0.0069(3) 0.8789(11) 0.6572(6) 0.106(4) Uani 1 1 d . . . H44A H 0.0130 0.9309 0.6747 0.159 Uiso 1 1 calc R . . H44B H -0.0174 0.8847 0.6885 0.159 Uiso 1 1 calc R . . H44C H -0.0228 0.9058 0.6104 0.159 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 Ru1 0.0444(4) 0.0252(3) 0.0300(3) 0.0014(3) 0.0225(3) 0.0003(4) P1 0.0472(14) 0.0292(10) 0.0322(12) 0.0000(9) 0.0240(11) 0.0001(10) P2 0.0469(15) 0.0294(10) 0.0370(13) -0.0022(9) 0.0256(12) -0.0015(10) O1 0.052(4) 0.033(3) 0.053(4) 0.008(3) 0.011(3) 0.006(3) N1 0.043(4) 0.032(4) 0.039(4) 0.014(3) 0.020(3) 0.013(3) N2 0.049(5) 0.039(4) 0.037(4) 0.009(3) 0.027(4) 0.002(3) N3 0.039(5) 0.059(5) 0.047(5) 0.015(4) 0.022(4) 0.017(4) C1 0.039(5) 0.028(4) 0.027(4) -0.005(4) 0.008(4) 0.001(4) C2 0.051(5) 0.030(4) 0.032(4) 0.005(3) 0.024(4) 0.004(4) C3 0.044(5) 0.030(4) 0.028(4) 0.008(3) 0.019(4) -0.003(4) C4 0.031(5) 0.044(4) 0.035(5) 0.008(4) 0.019(4) 0.005(4) C5 0.032(4) 0.035(4) 0.031(4) 0.003(4) 0.016(4) -0.004(4) C6 0.052(6) 0.028(4) 0.040(5) -0.005(4) 0.032(4) 0.001(4) C7 0.048(5) 0.041(5) 0.037(4) 0.001(4) 0.020(4) -0.008(4) C8 0.063(6) 0.042(5) 0.060(6) 0.008(4) 0.046(5) 0.001(4) C9 0.052(6) 0.041(4) 0.042(5) -0.005(4) 0.032(5) -0.003(4) C10 0.045(6) 0.032(4) 0.048(5) -0.002(4) 0.028(5) -0.008(4) C11 0.042(5) 0.057(5) 0.048(5) -0.011(4) 0.026(5) -0.006(4) C12 0.041(5) 0.042(5) 0.057(6) -0.004(4) 0.019(5) -0.007(4) C13 0.071(7) 0.035(4) 0.036(5) 0.009(4) 0.028(5) -0.002(4) C14 0.051(5) 0.039(4) 0.039(4) -0.010(4) 0.024(4) 0.003(5) C15 0.052(6) 0.060(6) 0.060(6) -0.006(5) 0.038(5) 0.012(5) C16 0.077(7) 0.051(5) 0.052(6) -0.007(4) 0.049(5) -0.007(5) C17 0.055(6) 0.046(5) 0.045(5) -0.015(4) 0.024(5) 0.001(4) C18 0.048(6) 0.043(5) 0.045(5) -0.003(4) 0.028(5) -0.008(4) C19 0.081(7) 0.026(4) 0.064(6) 0.006(4) 0.049(6) 0.002(4) C20 0.080(8) 0.041(5) 0.060(6) 0.004(4) 0.039(6) -0.007(5) C21 0.099(8) 0.032(4) 0.068(6) 0.001(4) 0.056(6) 0.000(5) C22 0.053(6) 0.039(5) 0.039(5) -0.014(4) 0.025(5) -0.009(4) C23 0.054(6) 0.053(5) 0.045(6) 0.001(4) 0.013(5) 0.000(5) C24 0.088(7) 0.056(6) 0.040(5) -0.017(5) 0.023(5) -0.004(6) C25 0.055(6) 0.050(5) 0.035(4) -0.003(4) 0.019(4) -0.004(5) C26 0.045(6) 0.043(4) 0.028(4) -0.009(4) 0.014(4) -0.005(4) C27 0.051(6) 0.035(4) 0.043(5) 0.010(4) 0.027(5) 0.006(4) C28 0.068(7) 0.052(5) 0.056(6) 0.018(5) 0.039(6) -0.003(5) C29 0.100(9) 0.077(7) 0.051(6) 0.024(5) 0.037(7) -0.011(7) C30 0.087(9) 0.077(8) 0.095(9) 0.039(7) 0.033(8) -0.027(7) C31 0.079(8) 0.078(7) 0.082(8) -0.006(6) 0.043(7) -0.031(6) C32 0.051(6) 0.044(5) 0.055(6) 0.003(4) 0.023(5) -0.006(5) C33 0.041(5) 0.051(5) 0.035(5) 0.008(4) 0.014(4) 0.006(4) C34 0.064(7) 0.043(5) 0.054(6) 0.007(5) 0.023(5) 0.003(5) C35 0.097(9) 0.059(6) 0.052(7) 0.019(5) -0.002(7) 0.019(6) C36 0.073(8) 0.078(7) 0.074(8) 0.019(6) 0.030(7) 0.009(6) C37 0.199(16) 0.088(9) 0.063(8) 0.030(7) 0.008(10) 0.011(10) C38 0.142(13) 0.102(10) 0.074(9) 0.028(7) 0.011(9) 0.020(9) C39 0.044(6) 0.050(5) 0.060(6) 0.002(5) 0.030(5) 0.009(4) C40 0.056(6) 0.063(6) 0.069(7) -0.002(5) 0.038(6) 0.007(5) C41 0.053(6) 0.070(7) 0.074(7) -0.015(5) 0.035(6) 0.002(5) C42 0.058(7) 0.077(7) 0.076(7) -0.011(6) 0.033(6) 0.004(6) C43 0.068(8) 0.083(8) 0.074(8) -0.031(6) 0.030(6) 0.001(6) C44 0.100(9) 0.110(10) 0.122(10) -0.055(9) 0.063(8) -0.017(8) 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 Ru1 C1 1.784(8) . ? Ru1 C4 2.056(7) . ? Ru1 N1 2.197(6) . ? Ru1 N2 2.212(6) . ? Ru1 P1 2.390(2) . ? Ru1 P2 2.432(2) . ? P1 C2 1.838(7) . ? P1 C14 1.881(7) . ? P1 C10 1.904(8) . ? P2 C6 1.835(7) . ? P2 C22 1.887(8) . ? P2 C18 1.925(8) . ? O1 C1 1.179(8) . ? N1 C26 1.346(9) . ? N1 C27 1.399(9) . ? N2 C26 1.300(9) . ? N2 C33 1.477(9) . ? N3 C26 1.383(10) . ? N3 C39 1.459(10) . ? C2 C3 1.529(10) . ? C3 C7 1.381(9) . ? C3 C4 1.427(9) . ? C4 C5 1.395(9) . ? C5 C9 1.375(9) . ? C5 C6 1.539(9) . ? C7 C8 1.387(10) . ? C8 C9 1.391(10) . ? C10 C12 1.529(9) . ? C10 C11 1.550(10) . ? C10 C13 1.563(10) . ? C14 C15 1.525(10) . ? C14 C16 1.534(10) . ? C14 C17 1.538(10) . ? C18 C20 1.501(11) . ? C18 C19 1.517(10) . ? C18 C21 1.569(10) . ? C22 C25 1.519(10) . ? C22 C24 1.520(10) . ? C22 C23 1.538(10) . ? C27 C28 1.382(11) . ? C27 C32 1.412(11) . ? C28 C29 1.397(11) . ? C29 C30 1.377(13) . ? C30 C31 1.358(13) . ? C31 C32 1.388(11) . ? C33 C34 1.529(10) . ? C34 C35 1.530(11) . ? C35 C36 1.473(12) . ? C36 C37 1.485(13) . ? C37 C38 1.503(14) . ? C39 C40 1.513(10) . ? C40 C41 1.524(11) . ? C41 C42 1.530(11) . ? C42 C43 1.521(12) . ? C43 C44 1.538(13) . ?