#------------------------------------------------------------------------------ #$Date: 2012-02-26 21:34:47 +0000 (Sun, 26 Feb 2012) $ #$Revision: 35909 $ #$URL: svn://www.crystallography.net/cod/cif/7/05/13/7051326.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_7051326 _journal_name_full 'New Journal of Chemistry' _journal_year 2000 _chemical_formula_sum 'C26 H58 N2 O Os P2' _[local]_cod_chemical_formula_sum_orig 'C26 H58 N2 O1 Os1 P2' _chemical_formula_weight 666.937 _cell_length_a 8.8330(2) _cell_length_b 11.5202(3) _cell_length_c 16.0550(4) _cell_angle_alpha 103.6978 _cell_angle_beta 99.4508(12) _cell_angle_gamma 98.8901(12) _cell_volume 1533.49(7) _cell_formula_units_Z 2 _cell_measurement_temperature 113. _exptl_crystal_density_diffrn 1.444 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _diffrn_ambient_temperature 113. 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_disorder_group _atom_site_disorder_assembly OS1 OS -0.346138(8) 0.024382(6) -0.218543(4) 0.01163(2) Uani 1 0 . N2 N -0.15541(19) -0.00834(15) -0.20111(10) 0.0167(5) Uani 1 0 . O3 O -0.02978(17) -0.03481(15) -0.18847(10) 0.0252(6) Uani 1 0 . C4 C -0.3409(2) 0.13632(18) -0.31503(13) 0.0169(6) Uani 1 0 . C5 C -0.1865(2) 0.20891(18) -0.31730(12) 0.0173(6) Uani 1 0 . C6 C -0.0646(3) 0.1368(2) -0.34525(16) 0.0241(7) Uani 1 0 . C7 C 0.0595(3) 0.2105(2) -0.37710(19) 0.0352(10) Uani 1 0 . C8 C 0.1129(3) 0.3353(2) -0.3141(2) 0.0381(10) Uani 1 0 . C9 C -0.0213(2) 0.4018(2) -0.30639(15) 0.0267(7) Uani 1 0 . N10 N -0.16740(19) 0.32527(16) -0.29913(11) 0.0209(6) Uani 1 0 . C11 C -0.0658(3) 0.4518(3) -0.38517(18) 0.0388(10) Uani 1 0 . C12 C 0.0250(4) 0.5104(2) -0.2240(2) 0.0423(10) Uani 1 0 . P13 P -0.32239(6) 0.19770(4) -0.09974(3) 0.01401(15) Uani 1 0 . C14 C -0.1240(2) 0.24308(19) -0.02811(13) 0.0193(6) Uani 1 0 . C15 C -0.0849(3) 0.1476(2) 0.01936(16) 0.0277(8) Uani 1 0 . C16 C -0.0004(3) 0.2722(2) -0.08070(16) 0.0253(7) Uani 1 0 . C17 C -0.3512(2) 0.33954(18) -0.13010(13) 0.0173(6) Uani 1 0 . C18 C -0.2788(3) 0.4605(2) -0.06125(16) 0.0257(8) Uani 1 0 . C19 C -0.5229(3) 0.3362(2) -0.16813(16) 0.0243(8) Uani 1 0 . C20 C -0.4499(3) 0.1691(2) -0.02225(13) 0.0210(7) Uani 1 0 . C21 C -0.6229(3) 0.1196(2) -0.06326(17) 0.0289(9) Uani 1 0 . C22 C -0.4323(4) 0.2764(3) 0.05821(17) 0.0351(10) Uani 1 0 . P23 P -0.47070(6) -0.15650(4) -0.32961(3) 0.01393(15) Uani 1 0 . C24 C -0.3873(2) -0.18078(19) -0.43023(13) 0.0191(6) Uani 1 0 . C25 C -0.2241(3) -0.2093(2) -0.41188(16) 0.0263(8) Uani 1 0 . C26 C -0.4865(3) -0.2706(2) -0.51455(15) 0.0273(8) Uani 1 0 . C27 C -0.4718(3) -0.29465(18) -0.28861(13) 0.0202(7) Uani 1 0 . C28 C -0.5364(3) -0.4168(2) -0.35730(17) 0.0332(9) Uani 1 0 . C29 C -0.3153(3) -0.2974(2) -0.23289(16) 0.0259(8) Uani 1 0 . C30 C -0.6817(2) -0.1677(2) -0.37255(14) 0.0227(7) Uani 1 0 . C31 C -0.7071(3) -0.0638(2) -0.41419(17) 0.0303(9) Uani 1 0 . C32 C -0.7808(3) -0.1717(3) -0.30355(19) 0.0338(9) Uani 1 0 . H1 H -0.521(3) 0.047(2) -0.2286(14) 0.024(6) Uiso 1 0 . H2 H -0.434(3) -0.048(2) -0.1555(16) 0.045(8) Uiso 1 0 . H3 H -0.383(2) 0.0797(19) -0.3751(14) 0.018(6) Uiso 1 0 . H4 H -0.417(2) 0.192(2) -0.3085(14) 0.018(6) Uiso 1 0 . H5 H -0.012(3) 0.111(2) -0.2970(17) 0.040(8) Uiso 1 0 . H6 H -0.118(3) 0.063(2) -0.3890(16) 0.032(7) Uiso 1 0 . H7 H 0.145(3) 0.171(2) -0.3817(16) 0.036(7) Uiso 1 0 . H8 H 0.017(3) 0.220(2) -0.4362(17) 0.043(8) Uiso 1 0 . H9 H 0.153(3) 0.330(2) -0.2567(18) 0.044(8) Uiso 1 0 . H10 H 0.196(3) 0.382(3) -0.3343(18) 0.054(9) Uiso 1 0 . H11 H 0.022(3) 0.511(3) -0.3919(17) 0.047(8) Uiso 1 0 . H12 H -0.091(3) 0.384(2) -0.4410(16) 0.031(7) Uiso 1 0 . H13 H -0.157(3) 0.493(3) -0.3820(18) 0.050(9) Uiso 1 0 . H14 H 0.054(3) 0.486(3) -0.1724(18) 0.048(9) Uiso 1 0 . H15 H 0.117(3) 0.561(3) -0.2306(18) 0.051(9) Uiso 1 0 . H16 H -0.063(3) 0.553(3) -0.2159(18) 0.050(9) Uiso 1 0 . H17 H -0.125(3) 0.315(2) 0.0131(14) 0.019(6) Uiso 1 0 . H18 H -0.151(3) 0.139(2) 0.0619(16) 0.029(7) Uiso 1 0 . H19 H -0.100(3) 0.066(2) -0.0203(16) 0.038(8) Uiso 1 0 . H20 H 0.021(3) 0.173(2) 0.0515(16) 0.038(7) Uiso 1 0 . H21 H 0.010(3) 0.201(2) -0.1210(15) 0.026(7) Uiso 1 0 . H22 H -0.026(3) 0.331(2) -0.1123(17) 0.041(8) Uiso 1 0 . H23 H 0.100(3) 0.307(2) -0.0413(16) 0.037(7) Uiso 1 0 . H24 H -0.298(2) 0.3369(19) -0.1770(14) 0.017(6) Uiso 1 0 . H25 H -0.160(3) 0.470(2) -0.0408(16) 0.036(7) Uiso 1 0 . H26 H -0.295(3) 0.525(2) -0.0854(16) 0.033(7) Uiso 1 0 . H27 H -0.328(3) 0.471(2) -0.0101(17) 0.036(7) Uiso 1 0 . H28 H -0.579(3) 0.355(2) -0.1229(15) 0.026(6) Uiso 1 0 . H29 H -0.528(3) 0.397(2) -0.1987(16) 0.033(7) Uiso 1 0 . H30 H -0.581(2) 0.256(2) -0.2091(14) 0.019(6) Uiso 1 0 . H31 H -0.411(2) 0.1070(19) -0.0041(13) 0.015(6) Uiso 1 0 . H32 H -0.671(3) 0.177(2) -0.0856(15) 0.030(7) Uiso 1 0 . H33 H -0.639(3) 0.051(2) -0.1110(17) 0.037(8) Uiso 1 0 . H34 H -0.673(3) 0.102(2) -0.0186(17) 0.040(8) Uiso 1 0 . H35 H -0.330(4) 0.307(3) 0.0872(19) 0.052(9) Uiso 1 0 . H36 H -0.481(3) 0.342(3) 0.0428(17) 0.045(8) Uiso 1 0 . H37 H -0.491(4) 0.243(3) 0.096(2) 0.061(10) Uiso 1 0 . H38 H -0.376(3) -0.106(2) -0.4416(14) 0.022(6) Uiso 1 0 . H39 H -0.226(3) -0.291(2) -0.4072(15) 0.030(7) Uiso 1 0 . H40 H -0.166(3) -0.195(2) -0.4563(17) 0.035(7) Uiso 1 0 . H41 H -0.159(3) -0.158(2) -0.3595(17) 0.037(8) Uiso 1 0 . H42 H -0.586(3) -0.255(2) -0.5332(16) 0.034(7) Uiso 1 0 . H43 H -0.429(3) -0.270(2) -0.5631(17) 0.043(8) Uiso 1 0 . H44 H -0.504(3) -0.351(2) -0.5091(15) 0.032(7) Uiso 1 0 . H45 H -0.542(3) -0.280(2) -0.2508(14) 0.020(6) Uiso 1 0 . H46 H -0.639(3) -0.419(2) -0.3958(17) 0.038(8) Uiso 1 0 . H47 H -0.469(3) -0.439(2) -0.3946(18) 0.043(8) Uiso 1 0 . H48 H -0.555(3) -0.482(2) -0.3270(17) 0.041(8) Uiso 1 0 . H49 H -0.325(3) -0.365(2) -0.2068(17) 0.041(8) Uiso 1 0 . H50 H -0.236(3) -0.302(2) -0.2660(16) 0.033(7) Uiso 1 0 . H51 H -0.278(3) -0.225(2) -0.1807(16) 0.030(7) Uiso 1 0 . H52 H -0.716(3) -0.244(2) -0.4167(14) 0.022(6) Uiso 1 0 . H53 H -0.673(3) 0.017(2) -0.3688(16) 0.034(7) Uiso 1 0 . H54 H -0.650(3) -0.061(2) -0.4631(17) 0.042(8) Uiso 1 0 . H55 H -0.818(3) -0.071(2) -0.4369(17) 0.043(8) Uiso 1 0 . H56 H -0.749(3) -0.091(2) -0.2539(16) 0.036(7) Uiso 1 0 . H57 H -0.883(3) -0.178(2) -0.3287(17) 0.045(8) Uiso 1 0 . H58 H -0.776(4) -0.236(3) -0.278(2) 0.064(10) Uiso 1 0 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 OS1 0.01240(5) 0.01187(8) 0.01120(14) 0.00265(2) 0.00244(2) 0.00296(2) N2 0.0181(8) 0.0183(8) 0.0153(8) 0.0046(6) 0.0036(6) 0.0044(6) O3 0.0175(7) 0.0320(9) 0.0308(9) 0.0111(6) 0.0022(6) 0.0076(7) C4 0.0171(9) 0.0169(9) 0.0154(9) 0.0020(7) 0.0017(7) 0.0058(7) C5 0.0172(9) 0.0206(9) 0.0150(9) 0.0034(7) 0.0030(7) 0.0080(7) C6 0.0246(11) 0.0237(11) 0.0293(12) 0.0064(9) 0.0130(9) 0.0105(9) C7 0.0316(13) 0.0372(14) 0.0494(17) 0.0119(11) 0.0249(12) 0.0208(12) C8 0.0193(11) 0.0390(15) 0.0541(18) 0.0016(10) 0.0088(11) 0.0259(13) C9 0.0200(10) 0.0226(10) 0.0321(12) -0.0012(8) 0.0013(8) 0.0136(9) N10 0.0177(8) 0.0198(8) 0.0225(9) 0.0007(6) 0.0023(7) 0.0088(7) C11 0.0322(13) 0.0357(14) 0.0404(16) -0.0032(11) 0.0020(11) 0.0244(12) C12 0.0399(15) 0.0268(13) 0.0427(17) -0.0089(11) -0.0030(12) 0.0115(11) P13 0.0167(2) 0.0141(2) 0.0127(3) 0.00464(18) 0.00185(17) 0.00322(17) C14 0.0220(10) 0.0182(9) 0.0170(9) 0.0058(8) -0.0028(7) 0.0011(7) C15 0.0324(13) 0.0279(12) 0.0237(11) 0.0092(10) -0.0049(9) 0.0088(9) C16 0.0184(10) 0.0226(11) 0.0297(12) 0.0014(8) -0.0012(8) 0.0038(9) C17 0.0213(9) 0.0153(9) 0.0180(9) 0.0064(7) 0.0026(7) 0.0044(7) C18 0.0364(13) 0.0153(10) 0.0259(12) 0.0072(9) 0.0010(9) 0.0024(8) C19 0.0232(11) 0.0244(11) 0.0302(12) 0.0101(9) 0.0027(9) 0.0098(9) C20 0.0284(11) 0.0217(10) 0.0192(10) 0.0082(8) 0.0099(8) 0.0075(8) C21 0.0278(12) 0.0356(14) 0.0308(13) 0.0090(10) 0.0160(10) 0.0122(11) C22 0.0509(17) 0.0340(14) 0.0244(12) 0.0073(13) 0.0189(12) 0.0011(10) P23 0.0144(2) 0.0138(2) 0.0137(3) 0.00251(17) 0.00297(17) 0.00288(17) C24 0.0248(10) 0.0184(9) 0.0153(9) 0.0042(8) 0.0055(7) 0.0038(7) C25 0.0273(11) 0.0366(14) 0.0223(11) 0.0108(10) 0.0121(9) 0.0057(10) C26 0.0398(14) 0.0248(11) 0.0160(10) 0.0047(10) 0.0034(9) 0.0012(8) C27 0.0262(10) 0.0161(9) 0.0197(10) 0.0033(8) 0.0078(8) 0.0058(7) C28 0.0465(16) 0.0174(10) 0.0309(13) 0.0000(10) 0.0069(11) 0.0060(9) C29 0.0345(13) 0.0231(11) 0.0273(12) 0.0109(9) 0.0067(10) 0.0128(9) C30 0.0160(9) 0.0209(10) 0.0263(11) 0.0019(8) -0.0016(8) 0.0000(8) C31 0.0252(12) 0.0334(13) 0.0321(13) 0.0099(10) -0.0062(10) 0.0075(11) C32 0.0165(10) 0.0380(15) 0.0443(16) 0.0030(10) 0.0090(10) 0.0069(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag OS1 P13 2.3673(5) . . no OS1 P23 2.3706(5) . . no OS1 N2 1.7748(16) . . no OS1 C4 2.2396(19) . . no OS1 H1 1.60(2) . . no OS1 H2 1.67(3) . . no P13 C14 1.854(2) . . no P13 C17 1.854(2) . . no P13 C20 1.861(2) . . no P23 C24 1.863(2) . . no P23 C27 1.860(2) . . no P23 C30 1.852(2) . . no O3 N2 1.194(2) . . no N10 C5 1.280(2) . . no N10 C9 1.484(3) . . no C4 C5 1.496(3) . . no C4 H3 1.00(2) . . no C4 H4 1.00(2) . . no C5 C6 1.520(3) . . no C6 C7 1.512(3) . . no C6 H5 0.97(3) . . no C6 H6 0.96(2) . . no C7 C8 1.503(4) . . no C7 H7 0.94(3) . . no C7 H8 1.00(3) . . no C8 C9 1.514(3) . . no C8 H9 0.95(3) . . no C8 H10 0.99(3) . . no C9 C11 1.529(3) . . no C9 C12 1.536(4) . . no C11 H11 0.98(3) . . no C11 H12 1.00(2) . . no C11 H13 1.00(3) . . no C12 H14 0.95(3) . . no C12 H15 0.96(3) . . no C12 H16 0.99(3) . . no C14 C15 1.529(3) . . no C14 C16 1.530(3) . . no C14 H17 0.93(2) . . no C15 H18 0.98(2) . . no C15 H19 0.98(3) . . no C15 H20 0.96(3) . . no C16 H21 0.94(2) . . no C16 H22 0.97(3) . . no C16 H23 0.96(3) . . no C17 C18 1.528(3) . . no C17 C19 1.531(3) . . no C17 H24 0.95(2) . . no C18 H25 1.03(2) . . no C18 H26 0.93(2) . . no C18 H27 0.98(3) . . no C19 H28 0.95(2) . . no C19 H29 0.95(2) . . no C19 H30 1.00(2) . . no C20 C21 1.522(3) . . no C20 C22 1.530(3) . . no C20 H31 0.92(2) . . no C21 H32 0.95(2) . . no C21 H33 0.94(3) . . no C21 H34 0.95(3) . . no C22 H35 0.92(3) . . no C22 H36 0.98(3) . . no C22 H37 0.97(3) . . no C24 C25 1.524(3) . . no C24 C26 1.529(3) . . no C24 H38 0.92(2) . . no C25 H39 0.96(2) . . no C25 H40 0.97(3) . . no C25 H41 0.94(3) . . no C26 H42 0.94(3) . . no C26 H43 1.00(3) . . no C26 H44 0.95(2) . . no C27 C28 1.527(3) . . no C27 C29 1.528(3) . . no C27 H45 0.94(2) . . no C28 H46 1.00(3) . . no C28 H47 0.93(3) . . no C28 H48 0.99(3) . . no C29 H49 0.96(3) . . no C29 H50 0.95(3) . . no C29 H51 1.00(2) . . no C30 C31 1.530(3) . . no C30 C32 1.525(3) . . no C30 H52 0.96(2) . . no C31 H53 1.00(3) . . no C31 H54 1.00(3) . . no C31 H55 0.97(3) . . no C32 H56 1.03(3) . . no C32 H57 0.91(3) . . no C32 H58 0.93(3) . . no _cod_database_code 7051326