data_7051278
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_chemical_formula_sum  'C41 H36 O2.50 P2 Rh'
_chemical_formula_weight  733.55
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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'
_cell_length_a  13.864(3)
_cell_length_b  8.859(2)
_cell_length_c  29.696(6)
_cell_angle_alpha  90.00
_cell_angle_beta  101.27(3)
_cell_angle_gamma  90.00
_cell_volume  3577.0(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.362
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0365
_refine_ls_wR_factor_obs  0.0916
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Rh Rh 0.463344(15) 0.12482(3) 0.137712(7) 0.04333(8) Uani 1 d . .
P1 P 0.60998(5) 0.02939(8) 0.11961(2) 0.0408(2) Uani 1 d . .
P2 P 0.33173(5) 0.20505(9) 0.16678(3) 0.0479(2) Uani 1 d . .
O1 O 0.51175(14) 0.0520(3) 0.20413(7) 0.0542(5) Uani 1 d . .
O2 O 0.3698(2) 0.2433(4) 0.04675(9) 0.0950(10) Uani 1 d . .
C1 C 0.4099(2) 0.1955(4) 0.08143(12) 0.0604(8) Uani 1 d . .
C2 C 0.4568(2) 0.0792(3) 0.23485(10) 0.0496(7) Uani 1 d . .
C3 C 0.3651(2) 0.1409(4) 0.22381(11) 0.0569(8) Uani 1 d . .
H3 H 0.3283(23) 0.1565(34) 0.2455(12) 0.052(9) Uiso 1 d . .
C4 C 0.5062(2) 0.0478(4) 0.28319(10) 0.0532(7) Uani 1 d . .
C5 C 0.6039(3) 0.0073(5) 0.29322(13) 0.0734(10) Uani 1 d . .
H5 H 0.6367(3) -0.0108(5) 0.26925(13) 0.088 Uiso 1 calc R .
C6 C 0.6548(3) -0.0072(6) 0.3380(2) 0.0871(13) Uani 1 d . .
H6 H 0.7210(3) -0.0333(6) 0.3439(2) 0.105 Uiso 1 calc R .
C7 C 0.6081(4) 0.0166(6) 0.37319(14) 0.0913(13) Uani 1 d . .
H7 H 0.6419(4) 0.0060(6) 0.40332(14) 0.110 Uiso 1 calc R .
C8 C 0.5102(4) 0.0567(8) 0.3643(2) 0.117(2) Uani 1 d . .
H8 H 0.4780(4) 0.0732(8) 0.3886(2) 0.141 Uiso 1 calc R .
C9 C 0.4598(3) 0.0723(6) 0.31986(13) 0.0908(14) Uani 1 d . .
H9 H 0.3938(3) 0.0998(6) 0.31433(13) 0.109 Uiso 1 calc R .
C10 C 0.3179(2) 0.4093(4) 0.16941(10) 0.0511(7) Uani 1 d . .
C11 C 0.3626(2) 0.4905(4) 0.20789(12) 0.0646(9) Uani 1 d . .
H11 H 0.3951(2) 0.4391(4) 0.23373(12) 0.077 Uiso 1 calc R .
C12 C 0.3596(3) 0.6469(5) 0.20845(15) 0.0763(10) Uani 1 d . .
H12 H 0.3908(3) 0.6994(5) 0.23436(15) 0.092 Uiso 1 calc R .
C13 C 0.3111(3) 0.7236(5) 0.1711(2) 0.0792(11) Uani 1 d . .
H13 H 0.3093(3) 0.8286(5) 0.1715(2) 0.095 Uiso 1 calc R .
C14 C 0.2649(3) 0.6463(5) 0.13303(15) 0.0802(11) Uani 1 d . .
H14 H 0.2307(3) 0.6990(5) 0.10781(15) 0.096 Uiso 1 calc R .
C15 C 0.2687(3) 0.4892(4) 0.13181(12) 0.0646(9) Uani 1 d . .
H15 H 0.2380(3) 0.4378(4) 0.10560(12) 0.078 Uiso 1 calc R .
C16 C 0.2078(2) 0.1390(4) 0.14244(12) 0.0575(8) Uani 1 d . .
C17 C 0.1918(3) 0.0394(5) 0.1066(2) 0.0774(11) Uani 1 d . .
H17 H 0.2433(3) 0.0115(5) 0.0925(2) 0.093 Uiso 1 calc R .
C18 C 0.0979(3) -0.0203(6) 0.0913(2) 0.111(2) Uani 1 d . .
H18 H 0.0871(3) -0.0882(6) 0.0670(2) 0.133 Uiso 1 calc R .
C19 C 0.0225(3) 0.0198(6) 0.1118(3) 0.119(2) Uani 1 d . .
H19 H -0.0389(3) -0.0244(6) 0.1023(3) 0.143 Uiso 1 calc R .
C20 C 0.0363(3) 0.1254(7) 0.1463(2) 0.112(2) Uani 1 d . .
H20 H -0.0165(3) 0.1572(7) 0.1590(2) 0.135 Uiso 1 calc R .
C21 C 0.1296(3) 0.1841(6) 0.1620(2) 0.0903(13) Uani 1 d . .
H21 H 0.1397(3) 0.2541(6) 0.1858(2) 0.108 Uiso 1 calc R .
C22 C 0.7135(2) 0.0321(3) 0.16825(9) 0.0459(6) Uani 1 d . .
C23 C 0.7216(2) 0.1512(4) 0.19902(12) 0.0639(9) Uani 1 d . .
H23 H 0.6745(2) 0.2273(4) 0.19467(12) 0.077 Uiso 1 calc R .
C24 C 0.7995(3) 0.1580(5) 0.23629(14) 0.0789(11) Uani 1 d . .
H24 H 0.8051(3) 0.2398(5) 0.25629(14) 0.095 Uiso 1 calc R .
C25 C 0.8678(3) 0.0456(5) 0.24371(13) 0.0789(11) Uani 1 d . .
H25 H 0.9190(3) 0.0494(5) 0.26908(13) 0.095 Uiso 1 calc R .
C26 C 0.8606(3) -0.0725(5) 0.2138(2) 0.0791(11) Uani 1 d . .
H26 H 0.9077(3) -0.1487(5) 0.2188(2) 0.095 Uiso 1 calc R .
C27 C 0.7837(2) -0.0804(4) 0.17585(13) 0.0618(8) Uani 1 d . .
H27 H 0.7796(2) -0.1615(4) 0.15566(13) 0.074 Uiso 1 calc R .
C28 C 0.5975(2) -0.1698(3) 0.10399(10) 0.0439(6) Uani 1 d . .
C29 C 0.6349(2) -0.2331(4) 0.06785(11) 0.0570(7) Uani 1 d . .
H29 H 0.6682(2) -0.1730(4) 0.05024(11) 0.068 Uiso 1 calc R .
C30 C 0.6224(3) -0.3855(4) 0.05835(13) 0.0695(9) Uani 1 d . .
H30 H 0.6469(3) -0.4273(4) 0.03416(13) 0.083 Uiso 1 calc R .
C31 C 0.5738(3) -0.4756(4) 0.08443(14) 0.0704(9) Uani 1 d . .
H31 H 0.5663(3) -0.5782(4) 0.07808(14) 0.085 Uiso 1 calc R .
C32 C 0.5363(3) -0.4138(4) 0.11988(14) 0.0703(10) Uani 1 d . .
H32 H 0.5027(3) -0.4743(4) 0.13727(14) 0.084 Uiso 1 calc R .
C33 C 0.5485(2) -0.2625(4) 0.12960(11) 0.0568(7) Uani 1 d . .
H33 H 0.5234(2) -0.2217(4) 0.15377(11) 0.068 Uiso 1 calc R .
C34 C 0.6599(2) 0.1148(3) 0.07275(9) 0.0433(6) Uani 1 d . .
C35 C 0.5989(2) 0.1350(4) 0.03037(11) 0.0558(7) Uani 1 d . .
H35 H 0.5331(2) 0.1071(4) 0.02629(11) 0.067 Uiso 1 calc R .
C36 C 0.6347(3) 0.1964(5) -0.00617(12) 0.0708(10) Uani 1 d . .
H36 H 0.5932(3) 0.2081(5) -0.03460(12) 0.085 Uiso 1 calc R .
C37 C 0.7307(3) 0.2394(5) -0.00028(13) 0.0814(11) Uani 1 d . .
H37 H 0.7548(3) 0.2805(5) -0.02472(13) 0.098 Uiso 1 calc R .
C38 C 0.7917(3) 0.2222(6) 0.04160(14) 0.0860(13) Uani 1 d . .
H38 H 0.8571(3) 0.2524(6) 0.04552(14) 0.103 Uiso 1 calc R .
C39 C 0.7569(2) 0.1600(4) 0.07826(12) 0.0654(9) Uani 1 d . .
H39 H 0.7989(2) 0.1488(4) 0.10658(12) 0.079 Uiso 1 calc R .
C200 C 0.5520(18) 0.1028(38) -0.4982(9) 0.345(22) Uani 1 d . .
H20A H 0.5977(18) 0.0193(38) -0.4912(9) 0.414 Uiso 1 calc R .
H20B H 0.5352(18) 0.1275(38) -0.4689(9) 0.414 Uiso 1 calc R .
C300 C 0.6093(11) 0.2015(27) -0.5001(6) 0.366(16) Uani 1 d . .
H30A H 0.6592(96) 0.1661(84) -0.5158(71) 0.548 Uiso 1 calc R .
H30B H 0.6392(125) 0.2323(182) -0.4696(6) 0.548 Uiso 1 calc R .
H30C H 0.5757(32) 0.2859(102) -0.5164(69) 0.548 Uiso 1 calc R .
O3 O 0.4939(28) 0.0470(55) -0.5116(5) 0.236(16) Uani 0.50 d P .
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
Rh 0.03904(13) 0.05259(15) 0.03977(12) 0.00098(9) 0.01120(9) 0.00464(9)
P1 0.0371(3) 0.0476(4) 0.0391(3) -0.0027(3) 0.0111(3) 0.0009(3)
P2 0.0386(4) 0.0613(5) 0.0461(4) 0.0063(3) 0.0140(3) 0.0081(3)
O1 0.0460(10) 0.0741(14) 0.0447(11) 0.0079(10) 0.0144(9) 0.0146(10)
O2 0.085(2) 0.147(3) 0.0516(15) 0.025(2) 0.0103(13) 0.033(2)
C1 0.051(2) 0.079(2) 0.053(2) -0.001(2) 0.0148(14) 0.011(2)
C2 0.050(2) 0.054(2) 0.046(2) 0.0082(12) 0.0126(13) 0.0022(12)
C3 0.050(2) 0.078(2) 0.048(2) 0.0133(15) 0.0220(14) 0.0130(15)
C4 0.056(2) 0.057(2) 0.046(2) 0.0091(13) 0.0113(13) 0.0002(14)
C5 0.067(2) 0.097(3) 0.056(2) 0.016(2) 0.011(2) 0.026(2)
C6 0.073(2) 0.111(3) 0.071(3) 0.014(2) -0.003(2) 0.020(2)
C7 0.102(3) 0.116(4) 0.049(2) 0.013(2) -0.004(2) 0.011(3)
C8 0.098(3) 0.203(6) 0.053(2) 0.022(3) 0.020(2) 0.021(4)
C9 0.070(2) 0.154(4) 0.051(2) 0.022(2) 0.017(2) 0.017(3)
C10 0.0423(14) 0.066(2) 0.049(2) 0.0054(13) 0.0173(12) 0.0085(13)
C11 0.060(2) 0.076(2) 0.055(2) 0.000(2) 0.008(2) 0.007(2)
C12 0.082(3) 0.073(3) 0.075(2) -0.017(2) 0.019(2) -0.001(2)
C13 0.091(3) 0.063(2) 0.091(3) 0.000(2) 0.034(2) 0.005(2)
C14 0.098(3) 0.075(3) 0.069(2) 0.018(2) 0.019(2) 0.017(2)
C15 0.077(2) 0.064(2) 0.053(2) 0.0048(15) 0.012(2) 0.010(2)
C16 0.044(2) 0.063(2) 0.066(2) 0.013(2) 0.0096(14) 0.0069(13)
C17 0.053(2) 0.071(2) 0.106(3) -0.011(2) 0.008(2) 0.002(2)
C18 0.065(3) 0.094(3) 0.161(5) -0.034(3) -0.009(3) -0.002(2)
C19 0.049(2) 0.101(4) 0.198(7) 0.002(4) 0.000(3) -0.012(2)
C20 0.052(2) 0.142(5) 0.147(5) 0.000(4) 0.028(3) -0.008(3)
C21 0.051(2) 0.133(4) 0.091(3) -0.003(3) 0.026(2) -0.004(2)
C22 0.0395(13) 0.057(2) 0.0420(14) 0.0004(12) 0.0107(11) -0.0028(12)
C23 0.056(2) 0.073(2) 0.062(2) -0.020(2) 0.009(2) -0.001(2)
C24 0.065(2) 0.103(3) 0.065(2) -0.026(2) 0.003(2) -0.010(2)
C25 0.057(2) 0.114(3) 0.059(2) 0.001(2) -0.006(2) -0.014(2)
C26 0.056(2) 0.085(3) 0.088(3) 0.012(2) -0.008(2) 0.006(2)
C27 0.051(2) 0.064(2) 0.067(2) -0.002(2) 0.0023(15) 0.0052(14)
C28 0.0387(13) 0.049(2) 0.0441(14) -0.0030(11) 0.0080(11) -0.0019(11)
C29 0.065(2) 0.055(2) 0.056(2) -0.0057(14) 0.0224(15) -0.0008(14)
C30 0.086(2) 0.055(2) 0.071(2) -0.018(2) 0.024(2) 0.005(2)
C31 0.078(2) 0.048(2) 0.082(3) -0.009(2) 0.011(2) -0.006(2)
C32 0.072(2) 0.057(2) 0.084(3) 0.006(2) 0.021(2) -0.016(2)
C33 0.057(2) 0.059(2) 0.057(2) -0.0027(14) 0.0184(14) -0.0088(14)
C34 0.0471(14) 0.0426(15) 0.0416(14) -0.0034(11) 0.0124(11) -0.0007(11)
C35 0.053(2) 0.070(2) 0.045(2) -0.0019(14) 0.0104(13) -0.0049(14)
C36 0.077(2) 0.095(3) 0.040(2) 0.005(2) 0.011(2) -0.001(2)
C37 0.095(3) 0.100(3) 0.056(2) 0.009(2) 0.031(2) -0.020(2)
C38 0.066(2) 0.128(4) 0.068(2) 0.010(2) 0.023(2) -0.033(2)
C39 0.050(2) 0.095(3) 0.051(2) 0.007(2) 0.0108(14) -0.013(2)
C200 0.226(29) 0.584(64) 0.259(30) 0.180(36) 0.131(27) 0.065(30)
C300 0.204(16) 0.529(38) 0.320(24) -0.255(27) -0.055(14) 0.041(17)
O3 0.265(33) 0.349(36) 0.076(10) -0.041(14) -0.013(15) 0.019(24)
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
Rh C1 1.803(3) . ?
Rh O1 2.059(2) . ?
Rh P2 2.2793(9) . ?
Rh P1 2.3588(8) . ?
P1 C28 1.824(3) . ?
P1 C22 1.826(3) . ?
P1 C34 1.834(3) . ?
P2 C3 1.761(3) . ?
P2 C10 1.823(3) . ?
P2 C16 1.825(3) . ?
O1 C2 1.320(4) . ?
O2 C1 1.151(4) . ?
C2 C3 1.363(4) . ?
C2 C4 1.491(4) . ?
C4 C5 1.377(5) . ?
C4 C9 1.385(5) . ?
C5 C6 1.385(5) . ?
C6 C7 1.348(6) . ?
C7 C8 1.378(6) . ?
C8 C9 1.375(6) . ?
C10 C15 1.384(4) . ?
C10 C11 1.390(5) . ?
C11 C12 1.386(5) . ?
C12 C13 1.360(6) . ?
C13 C14 1.370(6) . ?
C14 C15 1.393(5) . ?
C16 C17 1.367(5) . ?
C16 C21 1.385(5) . ?
C17 C18 1.396(5) . ?
C18 C19 1.354(8) . ?
C19 C20 1.374(8) . ?
C20 C21 1.389(6) . ?
C22 C27 1.381(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.388(5) . ?
C24 C25 1.362(6) . ?
C25 C26 1.363(6) . ?
C26 C27 1.395(5) . ?
C28 C33 1.384(4) . ?
C28 C29 1.398(4) . ?
C29 C30 1.383(5) . ?
C30 C31 1.377(5) . ?
C31 C32 1.376(6) . ?
C32 C33 1.375(5) . ?
C34 C39 1.381(4) . ?
C34 C35 1.384(4) . ?
C35 C36 1.389(5) . ?
C36 C37 1.362(5) . ?
C37 C38 1.369(6) . ?
C38 C39 1.389(5) . ?
C200 O3 0.96(5) . ?
C200 C300 1.19(3) . ?
C200 O3 1.52(5) 3_654 ?
O3 O3 1.07(8) 3_654 ?
O3 C200 1.52(5) 3_654 ?