#------------------------------------------------------------------------------ #$Date: 2016-03-25 13:43:39 +0200 (Fri, 25 Mar 2016) $ #$Revision: 179860 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/01/56/7015668.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_7015668 loop_ _publ_author_name 'Siemeling, Ulrich' 'Klemann, Thorsten' 'Bruhn, Clemens' 'Schulz, Ji\2sigma(I) _cod_data_source_file c0dt01810d.txt _cod_data_source_block i0609a _cod_original_cell_volume 9146.0(13) _cod_database_code 7015668 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/4, y+1/4, z+1/4' 'x+3/4, -y+3/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x+1/4, y+3/4, z+3/4' 'x+3/4, -y+5/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+3/4, y+1/4, z+3/4' 'x+5/4, -y+3/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+3/4, y+3/4, z+1/4' 'x+5/4, -y+5/4, z+1/4' 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 0.10955(12) -0.0465(3) 0.1267(8) 0.0375(17) Uani 1 1 d . . . C2 C 0.08309(11) -0.0536(3) 0.0579(7) 0.0387(16) Uani 1 1 d . . . H2A H 0.0760 -0.0311 -0.0300 0.046 Uiso 1 1 calc R . . C3 C 0.06919(13) -0.0992(3) 0.1410(8) 0.0433(17) Uani 1 1 d . . . H3A H 0.0513 -0.1123 0.1199 0.052 Uiso 1 1 calc R . . C4 C 0.08673(12) -0.1220(3) 0.2617(9) 0.0434(17) Uani 1 1 d . . . H4A H 0.0824 -0.1530 0.3357 0.052 Uiso 1 1 calc R . . C5 C 0.11150(12) -0.0915(3) 0.2545(8) 0.0394(16) Uani 1 1 d . . . H5A H 0.1268 -0.0988 0.3209 0.047 Uiso 1 1 calc R . . C6 C 0.05550(11) 0.0393(3) 0.3213(7) 0.0336(15) Uani 1 1 d . . . C7 C 0.04769(11) -0.0065(3) 0.4335(7) 0.0378(16) Uani 1 1 d . . . H7A H 0.0306 -0.0258 0.4379 0.045 Uiso 1 1 calc R . . C8 C 0.06989(12) -0.0179(3) 0.5361(9) 0.0448(18) Uani 1 1 d . . . H8A H 0.0702 -0.0462 0.6216 0.054 Uiso 1 1 calc R . . C9 C 0.09143(12) 0.0192(3) 0.4920(7) 0.0391(17) Uani 1 1 d . . . H9A H 0.1087 0.0202 0.5418 0.047 Uiso 1 1 calc R . . C10 C 0.08296(12) 0.0551(3) 0.3604(7) 0.0378(16) Uani 1 1 d . . . H10A H 0.0935 0.0845 0.3071 0.045 Uiso 1 1 calc R . . C11 C 0.13049(12) -0.0030(4) 0.0862(7) 0.0384(16) Uani 1 1 d . . . C12 C 0.12489(13) 0.0455(3) -0.0167(8) 0.0429(17) Uani 1 1 d . . . H12A H 0.1074 0.0500 -0.0633 0.051 Uiso 1 1 calc R . . C13 C 0.14493(13) 0.0865(4) -0.0493(8) 0.0483(19) Uani 1 1 d . . . H13A H 0.1414 0.1200 -0.1167 0.058 Uiso 1 1 calc R . . C14 C 0.17045(13) 0.0782(4) 0.0179(10) 0.0508(19) Uani 1 1 d . . . H14A H 0.1848 0.1051 -0.0037 0.061 Uiso 1 1 calc R . . C15 C 0.17402(13) 0.0295(4) 0.1166(9) 0.050(2) Uani 1 1 d . . . H15A H 0.1914 0.0245 0.1637 0.060 Uiso 1 1 calc R . . C16 C 0.01344(10) 0.1270(3) 0.2691(8) 0.0330(14) Uani 1 1 d . . . C17 C 0.00040(12) 0.1702(3) 0.1770(7) 0.0381(15) Uani 1 1 d . . . H17A H 0.0032 0.1714 0.0633 0.046 Uiso 1 1 calc R . . C18 C -0.01656(12) 0.2114(3) 0.2478(9) 0.0450(17) Uani 1 1 d . . . H18A H -0.0251 0.2410 0.1831 0.054 Uiso 1 1 calc R . . C19 C -0.02126(12) 0.2096(4) 0.4149(9) 0.0449(18) Uani 1 1 d . . . H19A H -0.0331 0.2377 0.4639 0.054 Uiso 1 1 calc R . . C20 C -0.00850(12) 0.1667(3) 0.5088(10) 0.0444(17) Uani 1 1 d . . . H20A H -0.0116 0.1656 0.6224 0.053 Uiso 1 1 calc R . . C21 C 0.00829(12) 0.1263(4) 0.4393(8) 0.0412(17) Uani 1 1 d . . . H21A H 0.0168 0.0970 0.5052 0.049 Uiso 1 1 calc R . . C22 C 0.05370(9) 0.1118(3) 0.0269(8) 0.0292(13) Uani 1 1 d . . . C23 C 0.06935(12) 0.1601(3) 0.0804(8) 0.0372(16) Uani 1 1 d . . . H23A H 0.0705 0.1687 0.1929 0.045 Uiso 1 1 calc R . . C24 C 0.08318(12) 0.1954(3) -0.0302(8) 0.0418(17) Uani 1 1 d . . . H24A H 0.0938 0.2280 0.0070 0.050 Uiso 1 1 calc R . . C25 C 0.08152(12) 0.1833(3) -0.1972(9) 0.0431(17) Uani 1 1 d . . . H25A H 0.0907 0.2078 -0.2730 0.052 Uiso 1 1 calc R . . C26 C 0.06652(11) 0.1356(3) -0.2494(8) 0.0434(17) Uani 1 1 d . . . H26A H 0.0654 0.1273 -0.3621 0.052 Uiso 1 1 calc R . . C27 C 0.05280(12) 0.0991(3) -0.1400(7) 0.0389(17) Uani 1 1 d . . . H27A H 0.0429 0.0657 -0.1781 0.047 Uiso 1 1 calc R . . N1 N 0.15516(10) -0.0118(3) 0.1528(7) 0.0451(16) Uani 1 1 d . . . P1 P 0.03317(3) 0.06918(8) 0.1684(2) 0.0307(4) Uani 1 1 d . . . Cl1 Cl 0.02154(3) -0.07150(9) -0.1664(2) 0.0430(4) Uani 1 1 d . . . Fe1 Fe 0.080300(15) -0.03259(4) 0.29917(10) 0.0329(2) Uani 1 1 d . . . Cd1 Cd 0.0000 0.0000 0.01696(7) 0.03251(16) Uani 1 2 d S . . 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 C1 0.030(3) 0.039(5) 0.043(4) -0.008(3) 0.001(3) 0.007(3) C2 0.032(3) 0.046(5) 0.038(4) -0.005(3) 0.002(3) 0.001(3) C3 0.038(3) 0.028(5) 0.063(5) -0.005(3) 0.004(3) -0.003(3) C4 0.040(3) 0.041(5) 0.050(4) 0.001(4) -0.004(3) 0.002(3) C5 0.037(3) 0.031(4) 0.049(4) -0.004(3) -0.006(3) 0.011(3) C6 0.033(3) 0.029(4) 0.039(3) -0.005(3) 0.005(3) 0.001(3) C7 0.029(3) 0.040(5) 0.044(3) 0.003(3) 0.006(3) 0.003(3) C8 0.051(4) 0.044(6) 0.040(4) 0.012(3) 0.004(3) 0.010(3) C9 0.044(3) 0.034(5) 0.039(4) 0.000(3) -0.010(3) 0.011(3) C10 0.036(3) 0.043(5) 0.034(3) -0.006(3) -0.005(3) 0.000(3) C11 0.033(3) 0.038(5) 0.044(3) -0.009(3) 0.003(2) 0.007(3) C12 0.036(3) 0.039(5) 0.054(4) -0.003(3) 0.003(3) 0.004(3) C13 0.042(4) 0.048(6) 0.055(4) 0.000(3) 0.008(3) 0.001(3) C14 0.047(4) 0.045(6) 0.061(5) -0.010(4) 0.006(4) -0.010(3) C15 0.033(3) 0.058(6) 0.061(4) -0.011(4) -0.007(3) -0.006(3) C16 0.023(3) 0.040(4) 0.036(3) 0.001(3) -0.003(3) -0.003(2) C17 0.031(3) 0.040(5) 0.043(3) 0.001(3) -0.002(3) 0.006(3) C18 0.041(3) 0.037(5) 0.057(4) 0.003(4) 0.002(3) 0.008(3) C19 0.036(3) 0.038(5) 0.060(4) -0.015(4) 0.009(3) 0.003(3) C20 0.048(4) 0.041(5) 0.044(4) -0.002(4) 0.011(4) 0.007(3) C21 0.034(3) 0.045(5) 0.045(4) 0.003(3) 0.001(3) -0.004(3) C22 0.023(2) 0.032(4) 0.032(3) -0.003(3) 0.005(3) 0.000(2) C23 0.036(3) 0.037(5) 0.039(4) 0.000(3) -0.003(3) 0.004(3) C24 0.038(3) 0.039(5) 0.048(4) -0.003(3) -0.002(3) -0.007(3) C25 0.031(3) 0.048(5) 0.051(4) 0.004(4) 0.012(3) 0.002(3) C26 0.035(3) 0.058(6) 0.037(4) -0.001(3) 0.006(3) -0.001(3) C27 0.032(3) 0.040(5) 0.045(4) -0.008(3) -0.005(3) 0.008(3) N1 0.032(3) 0.053(5) 0.050(3) -0.007(3) -0.006(2) -0.001(3) P1 0.0238(8) 0.0303(12) 0.0381(9) -0.0017(7) 0.0013(7) -0.0006(7) Cl1 0.0357(8) 0.0483(13) 0.0449(10) -0.0108(8) 0.0036(7) 0.0036(7) Fe1 0.0270(4) 0.0326(6) 0.0391(5) -0.0007(4) 0.0000(4) 0.0018(4) Cd1 0.0264(3) 0.0333(4) 0.0378(3) 0.000 0.000 -0.0026(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C11 129.1(6) . . ? C2 C1 C5 105.6(6) . . ? C11 C1 C5 125.3(5) . . ? C2 C1 Fe1 69.4(3) . . ? C11 C1 Fe1 123.8(5) . . ? C5 C1 Fe1 69.6(3) . . ? C3 C2 C1 109.4(6) . . ? C3 C2 Fe1 70.2(4) . . ? C1 C2 Fe1 69.6(3) . . ? C3 C2 H2A 125.3 . . ? C1 C2 H2A 125.3 . . ? Fe1 C2 H2A 126.5 . . ? C2 C3 C4 107.8(6) . . ? C2 C3 Fe1 69.7(4) . . ? C4 C3 Fe1 69.7(4) . . ? C2 C3 H3A 126.1 . . ? C4 C3 H3A 126.1 . . ? Fe1 C3 H3A 126.1 . . ? C5 C4 C3 109.2(7) . . ? C5 C4 Fe1 70.5(4) . . ? C3 C4 Fe1 70.1(4) . . ? C5 C4 H4A 125.4 . . ? C3 C4 H4A 125.4 . . ? Fe1 C4 H4A 125.6 . . ? C4 C5 C1 108.0(6) . . ? C4 C5 Fe1 69.6(4) . . ? C1 C5 Fe1 68.8(3) . . ? C4 C5 H5A 126.0 . . ? C1 C5 H5A 126.0 . . ? Fe1 C5 H5A 127.1 . . ? C7 C6 C10 106.5(5) . . ? C7 C6 P1 123.5(4) . . ? C10 C6 P1 130.0(5) . . ? C7 C6 Fe1 69.7(4) . . ? C10 C6 Fe1 69.3(4) . . ? P1 C6 Fe1 126.9(3) . . ? C8 C7 C6 107.9(5) . . ? C8 C7 Fe1 70.1(4) . . ? C6 C7 Fe1 69.0(3) . . ? C8 C7 H7A 126.1 . . ? C6 C7 H7A 126.1 . . ? Fe1 C7 H7A 126.4 . . ? C9 C8 C7 109.3(6) . . ? C9 C8 Fe1 69.9(4) . . ? C7 C8 Fe1 69.6(4) . . ? C9 C8 H8A 125.4 . . ? C7 C8 H8A 125.4 . . ? Fe1 C8 H8A 126.7 . . ? C8 C9 C10 108.1(6) . . ? C8 C9 Fe1 70.1(4) . . ? C10 C9 Fe1 69.2(4) . . ? C8 C9 H9A 125.9 . . ? C10 C9 H9A 125.9 . . ? Fe1 C9 H9A 126.3 . . ? C9 C10 C6 108.2(6) . . ? C9 C10 Fe1 70.2(4) . . ? C6 C10 Fe1 69.2(4) . . ? C9 C10 H10A 125.9 . . ? C6 C10 H10A 125.9 . . ? Fe1 C10 H10A 126.2 . . ? N1 C11 C12 122.4(7) . . ? N1 C11 C1 116.7(6) . . ? C12 C11 C1 121.0(5) . . ? C13 C12 C11 119.4(6) . . ? C13 C12 H12A 120.3 . . ? C11 C12 H12A 120.3 . . ? C12 C13 C14 119.1(7) . . ? C12 C13 H13A 120.5 . . ? C14 C13 H13A 120.5 . . ? C15 C14 C13 117.3(7) . . ? C15 C14 H14A 121.3 . . ? C13 C14 H14A 121.3 . . ? N1 C15 C14 126.1(6) . . ? N1 C15 H15A 117.0 . . ? C14 C15 H15A 117.0 . . ? C17 C16 C21 117.5(6) . . ? C17 C16 P1 119.6(5) . . ? C21 C16 P1 122.5(5) . . ? C18 C17 C16 121.2(6) . . ? C18 C17 H17A 119.4 . . ? C16 C17 H17A 119.4 . . ? C17 C18 C19 120.0(6) . . ? C17 C18 H18A 120.0 . . ? C19 C18 H18A 120.0 . . ? C20 C19 C18 119.6(6) . . ? C20 C19 H19A 120.2 . . ? C18 C19 H19A 120.2 . . ? C21 C20 C19 120.4(7) . . ? C21 C20 H20A 119.8 . . ? C19 C20 H20A 119.8 . . ? C20 C21 C16 121.2(7) . . ? C20 C21 H21A 119.4 . . ? C16 C21 H21A 119.4 . . ? C23 C22 C27 118.8(6) . . ? C23 C22 P1 120.7(5) . . ? C27 C22 P1 120.3(5) . . ? C24 C23 C22 120.3(6) . . ? C24 C23 H23A 119.8 . . ? C22 C23 H23A 119.8 . . ? C23 C24 C25 120.3(6) . . ? C23 C24 H24A 119.8 . . ? C25 C24 H24A 119.8 . . ? C26 C25 C24 119.4(6) . . ? C26 C25 H25A 120.3 . . ? C24 C25 H25A 120.3 . . ? C25 C26 C27 121.1(7) . . ? C25 C26 H26A 119.5 . . ? C27 C26 H26A 119.5 . . ? C26 C27 C22 120.0(6) . . ? C26 C27 H27A 120.0 . . ? C22 C27 H27A 120.0 . . ? C15 N1 C11 115.7(7) . . ? C6 P1 C22 107.6(3) . . ? C6 P1 C16 105.8(3) . . ? C22 P1 C16 102.7(3) . . ? C6 P1 Cd1 120.3(2) . . ? C22 P1 Cd1 111.0(2) . . ? C16 P1 Cd1 107.91(18) . . ? C6 Fe1 C10 41.5(2) . . ? C6 Fe1 C7 41.3(3) . . ? C10 Fe1 C7 68.9(3) . . ? C6 Fe1 C9 69.1(2) . . ? C10 Fe1 C9 40.6(2) . . ? C7 Fe1 C9 68.1(3) . . ? C6 Fe1 C8 68.6(2) . . ? C10 Fe1 C8 67.9(3) . . ? C7 Fe1 C8 40.3(2) . . ? C9 Fe1 C8 40.0(3) . . ? C6 Fe1 C2 108.0(3) . . ? C10 Fe1 C2 117.3(3) . . ? C7 Fe1 C2 130.2(2) . . ? C9 Fe1 C2 150.2(3) . . ? C8 Fe1 C2 168.7(2) . . ? C6 Fe1 C4 151.7(2) . . ? C10 Fe1 C4 166.2(2) . . ? C7 Fe1 C4 118.9(3) . . ? C9 Fe1 C4 129.0(3) . . ? C8 Fe1 C4 109.9(3) . . ? C2 Fe1 C4 67.6(3) . . ? C6 Fe1 C1 127.4(3) . . ? C10 Fe1 C1 105.9(3) . . ? C7 Fe1 C1 167.4(3) . . ? C9 Fe1 C1 115.8(3) . . ? C8 Fe1 C1 149.7(2) . . ? C2 Fe1 C1 40.9(2) . . ? C4 Fe1 C1 68.8(3) . . ? C6 Fe1 C3 118.1(3) . . ? C10 Fe1 C3 151.2(3) . . ? C7 Fe1 C3 109.9(3) . . ? C9 Fe1 C3 167.7(3) . . ? C8 Fe1 C3 130.9(3) . . ? C2 Fe1 C3 40.1(3) . . ? C4 Fe1 C3 40.3(3) . . ? C1 Fe1 C3 68.8(3) . . ? C6 Fe1 C5 166.9(3) . . ? C10 Fe1 C5 127.9(2) . . ? C7 Fe1 C5 150.5(3) . . ? C9 Fe1 C5 107.5(3) . . ? C8 Fe1 C5 117.5(3) . . ? C2 Fe1 C5 68.2(3) . . ? C4 Fe1 C5 39.9(2) . . ? C1 Fe1 C5 41.6(3) . . ? C3 Fe1 C5 67.8(3) . . ? Cl1 Cd1 Cl1 103.63(9) . 2 ? Cl1 Cd1 P1 100.55(6) . 2 ? Cl1 Cd1 P1 114.59(5) 2 2 ? Cl1 Cd1 P1 114.59(5) . . ? Cl1 Cd1 P1 100.55(6) 2 . ? P1 Cd1 P1 122.04(8) 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 C1 C2 1.435(8) . ? C1 C11 1.461(10) . ? C1 C5 1.463(10) . ? C1 Fe1 2.054(6) . ? C2 C3 1.409(9) . ? C2 Fe1 2.051(6) . ? C2 H2A 0.9500 . ? C3 C4 1.416(9) . ? C3 Fe1 2.058(7) . ? C3 H3A 0.9500 . ? C4 C5 1.404(9) . ? C4 Fe1 2.052(8) . ? C4 H4A 0.9500 . ? C5 Fe1 2.064(6) . ? C5 H5A 0.9500 . ? C6 C7 1.436(9) . ? C6 C10 1.440(8) . ? C6 P1 1.805(6) . ? C6 Fe1 2.033(6) . ? C7 C8 1.409(9) . ? C7 Fe1 2.042(6) . ? C7 H7A 0.9500 . ? C8 C9 1.399(9) . ? C8 Fe1 2.049(7) . ? C8 H8A 0.9500 . ? C9 C10 1.415(9) . ? C9 Fe1 2.046(7) . ? C9 H9A 0.9500 . ? C10 Fe1 2.033(8) . ? C10 H10A 0.9500 . ? C11 N1 1.353(8) . ? C11 C12 1.407(10) . ? C12 C13 1.377(10) . ? C12 H12A 0.9500 . ? C13 C14 1.391(10) . ? C13 H13A 0.9500 . ? C14 C15 1.373(11) . ? C14 H14A 0.9500 . ? C15 N1 1.348(10) . ? C15 H15A 0.9500 . ? C16 C17 1.390(9) . ? C16 C21 1.428(9) . ? C16 P1 1.822(6) . ? C17 C18 1.377(9) . ? C17 H17A 0.9500 . ? C18 C19 1.400(9) . ? C18 H18A 0.9500 . ? C19 C20 1.386(10) . ? C19 H19A 0.9500 . ? C20 C21 1.355(10) . ? C20 H20A 0.9500 . ? C21 H21A 0.9500 . ? C22 C23 1.402(9) . ? C22 C27 1.407(8) . ? C22 P1 1.819(6) . ? C23 C24 1.388(9) . ? C23 H23A 0.9500 . ? C24 C25 1.407(9) . ? C24 H24A 0.9500 . ? C25 C26 1.370(10) . ? C25 H25A 0.9500 . ? C26 C27 1.395(9) . ? C26 H26A 0.9500 . ? C27 H27A 0.9500 . ? P1 Cd1 2.5800(17) . ? Cl1 Cd1 2.4478(17) . ? Cd1 Cl1 2.4479(17) 2 ? Cd1 P1 2.5798(17) 2 ?