data_7051244
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_chemical_formula_moiety  'C27 H26 Cl2 N2 O P2 Pd'
_chemical_formula_structural  'C27 H26 Cl2 N2 O P2 Pd'
_chemical_formula_analytical  'C27 H26 Cl2 N2 O P2 Pd'
_chemical_formula_sum  'C27 H26 Cl2 N2 O P2 Pd'
_chemical_formula_weight  633.74
_chemical_melting_point  -
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a  9.90760(10)
_cell_length_b  14.6999(2)
_cell_length_c  19.0506(2)
_cell_angle_alpha  90.00
_cell_angle_beta  101.70
_cell_angle_gamma  90.00
_cell_volume  2716.94(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.549
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0263
_refine_ls_wR_factor_obs  0.0576
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
Pd1 Pd 0.15257(2) 0.672025(14) 0.295752(11) 0.02905(10) Uani 1 d . .
Cl1 Cl 0.19327(9) 0.67203(5) 0.42152(4) 0.0459(2) Uani 1 d . .
Cl2 Cl -0.08251(8) 0.70045(6) 0.28820(5) 0.0546(2) Uani 1 d . .
P1 P 0.37538(8) 0.64966(5) 0.30634(4) 0.0302(2) Uani 1 d . .
C1 C 0.4314(4) 0.5420(2) 0.3494(2) 0.0413(8) Uani 1 d . .
C2 C 0.3388(4) 0.4705(2) 0.3351(2) 0.0514(9) Uani 1 d . .
H2A H 0.2501(4) 0.4806(2) 0.3089(2) 0.062 Uiso 1 calc R .
C3 C 0.3784(6) 0.3841(3) 0.3599(2) 0.0768(14) Uani 1 d . .
H3A H 0.3166(6) 0.3360(3) 0.3499(2) 0.092 Uiso 1 calc R .
C4 C 0.5089(7) 0.3693(3) 0.3993(2) 0.087(2) Uani 1 d . .
H4A H 0.5353(7) 0.3111(3) 0.4157(2) 0.104 Uiso 1 calc R .
C5 C 0.5993(6) 0.4394(4) 0.4142(3) 0.092(2) Uani 1 d . .
H5A H 0.6872(6) 0.4289(4) 0.4411(3) 0.110 Uiso 1 calc R .
C6 C 0.5616(4) 0.5266(3) 0.3895(2) 0.0734(12) Uani 1 d . .
H6A H 0.6239(4) 0.5744(3) 0.4001(2) 0.088 Uiso 1 calc R .
C7 C 0.4716(3) 0.7427(2) 0.3546(2) 0.0353(7) Uani 1 d . .
C8 C 0.5132(3) 0.7428(2) 0.4284(2) 0.0487(9) Uani 1 d . .
H8A H 0.4977(3) 0.6920(2) 0.4548(2) 0.058 Uiso 1 calc R .
C9 C 0.5778(4) 0.8185(3) 0.4631(2) 0.0679(12) Uani 1 d . .
H9A H 0.6047(4) 0.8187(3) 0.5127(2) 0.081 Uiso 1 calc R .
C10 C 0.6024(4) 0.8934(3) 0.4246(2) 0.0728(12) Uani 1 d . .
H10A H 0.6470(4) 0.9439(3) 0.4481(2) 0.087 Uiso 1 calc R .
C11 C 0.5614(4) 0.8935(2) 0.3521(2) 0.0657(11) Uani 1 d . .
H11A H 0.5780(4) 0.9445(2) 0.3262(2) 0.079 Uiso 1 calc R .
C12 C 0.4956(4) 0.8195(2) 0.3162(2) 0.0481(8) Uani 1 d . .
H12A H 0.4674(4) 0.8208(2) 0.2666(2) 0.058 Uiso 1 calc R .
N1 N 0.4404(3) 0.6468(2) 0.23052(13) 0.0374(6) Uani 1 d . .
C13 C 0.3789(3) 0.6419(2) 0.1588(2) 0.0335(7) Uani 1 d . .
O13 O 0.4526(2) 0.6340(2) 0.11483(11) 0.0499(6) Uani 1 d . .
N2 N 0.2382(3) 0.6444(2) 0.13469(12) 0.0344(6) Uani 1 d . .
P2 P 0.10729(8) 0.66881(5) 0.17746(4) 0.0302(2) Uani 1 d . .
C14 C -0.0128(3) 0.5777(2) 0.14656(15) 0.0323(7) Uani 1 d . .
C15 C 0.0386(3) 0.4893(2) 0.1451(2) 0.0420(8) Uani 1 d . .
H15A H 0.1333(3) 0.4794(2) 0.1555(2) 0.050 Uiso 1 calc R .
C16 C -0.0505(4) 0.4166(2) 0.1281(2) 0.0513(9) Uani 1 d . .
H16A H -0.0156(4) 0.3580(2) 0.1274(2) 0.062 Uiso 1 calc R .
C17 C -0.1907(4) 0.4308(2) 0.1123(2) 0.0485(9) Uani 1 d . .
H17A H -0.2503(4) 0.3817(2) 0.1010(2) 0.058 Uiso 1 calc R .
C18 C -0.2427(4) 0.5170(2) 0.1132(2) 0.0482(9) Uani 1 d . .
H18A H -0.3375(4) 0.5262(2) 0.1021(2) 0.058 Uiso 1 calc R .
C19 C -0.1547(3) 0.5905(2) 0.1304(2) 0.0386(7) Uani 1 d . .
H19A H -0.1908(3) 0.6488(2) 0.1312(2) 0.046 Uiso 1 calc R .
C20 C 0.0400(3) 0.7765(2) 0.1390(2) 0.0414(8) Uani 1 d . .
C21 C 0.0818(4) 0.8540(2) 0.1796(2) 0.0581(10) Uani 1 d . .
H21A H 0.1354(4) 0.8485(2) 0.2256(2) 0.070 Uiso 1 calc R .
C22 C 0.0434(5) 0.9392(3) 0.1515(3) 0.084(2) Uani 1 d . .
H22A H 0.0713(5) 0.9911(3) 0.1785(3) 0.101 Uiso 1 calc R .
C23 C -0.0351(6) 0.9468(3) 0.0844(4) 0.100(2) Uani 1 d . .
H23A H -0.0607(6) 1.0042(3) 0.0658(4) 0.120 Uiso 1 calc R .
C24 C -0.0771(5) 0.8710(4) 0.0437(3) 0.091(2) Uani 1 d . .
H24A H -0.1300(5) 0.8773(4) -0.0023(3) 0.109 Uiso 1 calc R .
C25 C -0.0407(4) 0.7850(3) 0.0710(2) 0.0625(10) Uani 1 d . .
H25A H -0.0702(4) 0.7334(3) 0.0439(2) 0.075 Uiso 1 calc R .
C26 C 0.5937(3) 0.6389(3) 0.2428(2) 0.0581(10) Uani 1 d . .
H26A H 0.6319(3) 0.6428(3) 0.2932(2) 0.087 Uiso 1 calc R .
H26B H 0.6298(3) 0.6873(3) 0.2182(2) 0.087 Uiso 1 calc R .
H26C H 0.6181(3) 0.5815(3) 0.2248(2) 0.087 Uiso 1 calc R .
C27 C 0.1971(4) 0.6371(2) 0.0554(2) 0.0505(9) Uani 1 d . .
H27A H 0.0985(4) 0.6393(2) 0.0414(2) 0.076 Uiso 1 calc R .
H27B H 0.2300(4) 0.5806(2) 0.0400(2) 0.076 Uiso 1 calc R .
H27C H 0.2364(4) 0.6867(2) 0.0336(2) 0.076 Uiso 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
Pd1 0.02532(15) 0.03248(15) 0.02969(14) -0.00591(10) 0.00637(9)
-0.00356(10)
Cl1 0.0550(5) 0.0514(5) 0.0328(4) -0.0045(4) 0.0126(4) -0.0075(4)
Cl2 0.0281(5) 0.0755(6) 0.0609(6) -0.0244(5) 0.0111(4) -0.0043(4)
P1 0.0280(4) 0.0316(4) 0.0298(4) -0.0017(3) 0.0028(3) -0.0013(3)
C1 0.047(2) 0.035(2) 0.042(2) 0.0012(14) 0.009(2) 0.008(2)
C2 0.059(2) 0.040(2) 0.060(2) 0.003(2) 0.022(2) 0.002(2)
C3 0.117(4) 0.038(2) 0.088(3) 0.006(2) 0.052(3) 0.003(2)
C4 0.143(5) 0.052(3) 0.079(3) 0.025(2) 0.053(4) 0.040(3)
C5 0.100(4) 0.083(4) 0.086(3) 0.025(3) -0.001(3) 0.046(3)
C6 0.067(3) 0.062(3) 0.079(3) 0.010(2) -0.014(2) 0.016(2)
C7 0.027(2) 0.039(2) 0.039(2) -0.0019(14) 0.0043(14) -0.0017(13)
C8 0.048(2) 0.057(2) 0.038(2) -0.004(2) 0.002(2) -0.016(2)
C9 0.068(3) 0.081(3) 0.050(2) -0.018(2) -0.001(2) -0.024(2)
C10 0.076(3) 0.060(3) 0.080(3) -0.022(2) 0.009(2) -0.030(2)
C11 0.075(3) 0.043(2) 0.079(3) -0.002(2) 0.015(2) -0.022(2)
C12 0.052(2) 0.046(2) 0.045(2) -0.004(2) 0.007(2) -0.012(2)
N1 0.0253(14) 0.051(2) 0.0360(15) -0.0066(12) 0.0060(11) -0.0008(12)
C13 0.036(2) 0.028(2) 0.038(2) 0.0013(13) 0.013(2) 0.0027(13)
O13 0.0415(14) 0.071(2) 0.0433(13) -0.0009(11) 0.0218(12) 0.0070(12)
N2 0.036(2) 0.0403(14) 0.0267(13) 0.0009(11) 0.0054(11) 0.0069(11)
P2 0.0276(4) 0.0299(4) 0.0316(4) -0.0015(3) 0.0028(3) 0.0016(3)
C14 0.032(2) 0.035(2) 0.026(2) -0.0003(12) -0.0009(13) -0.0003(13)
C15 0.038(2) 0.034(2) 0.048(2) -0.0003(15) -0.0048(15) 0.0046(15)
C16 0.077(3) 0.031(2) 0.044(2) 0.0009(15) 0.006(2) 0.000(2)
C17 0.064(3) 0.047(2) 0.033(2) -0.010(2) 0.008(2) -0.021(2)
C18 0.037(2) 0.064(2) 0.043(2) -0.010(2) 0.007(2) -0.010(2)
C19 0.037(2) 0.040(2) 0.037(2) -0.0053(14) 0.0038(14) 0.0018(15)
C20 0.038(2) 0.035(2) 0.053(2) 0.006(2) 0.014(2) 0.0058(15)
C21 0.064(3) 0.035(2) 0.082(3) -0.001(2) 0.031(2) 0.005(2)
C22 0.104(4) 0.034(2) 0.132(4) 0.007(3) 0.066(4) 0.011(2)
C23 0.120(5) 0.058(3) 0.147(5) 0.053(4) 0.081(4) 0.048(3)
C24 0.093(4) 0.090(4) 0.092(4) 0.049(3) 0.025(3) 0.048(3)
C25 0.061(3) 0.059(2) 0.064(3) 0.020(2) 0.006(2) 0.023(2)
C26 0.027(2) 0.091(3) 0.057(2) -0.012(2) 0.008(2) 0.001(2)
C27 0.053(2) 0.071(2) 0.028(2) 0.002(2) 0.007(2) 0.013(2)
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
Pd1 P1 2.2003(8) . ?
Pd1 P2 2.2072(8) . ?
Pd1 Cl2 2.3418(9) . ?
Pd1 Cl1 2.3476(8) . ?
P1 N1 1.697(2) . ?
P1 C7 1.808(3) . ?
P1 C1 1.816(3) . ?
C1 C2 1.386(5) . ?
C1 C6 1.378(5) . ?
C2 C3 1.384(5) . ?
C3 C4 1.374(7) . ?
C4 C5 1.357(7) . ?
C5 C6 1.391(6) . ?
C7 C8 1.383(4) . ?
C7 C12 1.391(4) . ?
C8 C9 1.383(5) . ?
C9 C10 1.371(5) . ?
C10 C11 1.359(5) . ?
C11 C12 1.377(5) . ?
N1 C13 1.380(4) . ?
N1 C26 1.494(4) . ?
C13 O13 1.224(3) . ?
C13 N2 1.377(4) . ?
N2 C27 1.486(4) . ?
N2 P2 1.704(2) . ?
P2 C14 1.809(3) . ?
P2 C20 1.814(3) . ?
C14 C19 1.390(4) . ?
C14 C15 1.397(4) . ?
C15 C16 1.382(4) . ?
C16 C17 1.376(5) . ?
C17 C18 1.369(5) . ?
C18 C19 1.386(4) . ?
C20 C25 1.383(5) . ?
C20 C21 1.391(5) . ?
C21 C22 1.386(5) . ?
C22 C23 1.359(7) . ?
C23 C24 1.374(7) . ?
C24 C25 1.387(6) . ?