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#$Date: 2016-03-21 16:47:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178755 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100964.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_4100964
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C32 H45 Cl Ir N P2'
_chemical_formula_weight         733.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.826(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5018(10)
_cell_length_b                   7.1970(3)
_cell_length_c                   22.9054(11)
_cell_measurement_temperature    90.0(2)
_cell_volume                     3115.0(2)
_diffrn_ambient_temperature      90.0(2)
_exptl_crystal_density_diffrn    1.564
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100964
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'
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
Ir Ir 0.777710(11) 0.74510(3) 0.065176(10) 0.01724(11) Uani 1 1 d . . .
P1 P 0.72693(7) 0.8067(2) -0.04204(6) 0.0189(3) Uani 1 1 d . A .
P2 P 0.86585(7) 0.70509(19) 0.16423(6) 0.0164(3) Uani 1 1 d . A .
N N 0.8683(2) 0.7483(6) 0.0427(2) 0.0170(9) Uani 1 1 d . A .
C1 C 0.9141(3) 0.6077(8) -0.0319(3) 0.0220(11) Uani 1 1 d . . .
H1 H 0.9608 0.6037 -0.0003 0.026 Uiso 1 1 calc R . .
C2 C 0.9008(3) 0.5326(8) -0.0915(3) 0.0222(11) Uani 1 1 d . . .
H2 H 0.9384 0.4758 -0.0994 0.027 Uiso 1 1 calc R . .
C3 C 0.8338(3) 0.5386(8) -0.1398(2) 0.0210(11) Uani 1 1 d . . .
C4 C 0.8196(3) 0.4502(9) -0.2030(3) 0.0278(13) Uani 1 1 d . . .
H4A H 0.8647 0.4222 -0.2067 0.042 Uiso 1 1 calc R . .
H4B H 0.7921 0.5358 -0.2369 0.042 Uiso 1 1 calc R . .
H4C H 0.7929 0.3349 -0.2067 0.042 Uiso 1 1 calc R . .
C5 C 0.7801(3) 0.6248(8) -0.1263(2) 0.0200(11) Uani 1 1 d . A .
H5 H 0.7341 0.6344 -0.1588 0.024 Uiso 1 1 calc R . .
C6 C 0.7922(3) 0.6970(8) -0.0665(2) 0.0179(11) Uani 1 1 d . . .
C7 C 0.8604(3) 0.6884(8) -0.0178(2) 0.0178(10) Uani 1 1 d . A .
C8 C 0.9309(3) 0.8159(8) 0.0870(3) 0.0189(11) Uani 1 1 d . . .
C9 C 0.9845(3) 0.8977(8) 0.0726(3) 0.0212(11) Uani 1 1 d . A .
H9 H 0.9811 0.8981 0.0300 0.025 Uiso 1 1 calc R . .
C10 C 1.0428(3) 0.9787(8) 0.1196(3) 0.0244(12) Uani 1 1 d . . .
H10 H 1.0781 1.0356 0.1083 0.029 Uiso 1 1 calc R A .
C11 C 1.0513(3) 0.9792(7) 0.1832(3) 0.0207(11) Uani 1 1 d . A .
C12 C 1.1128(3) 1.0772(10) 0.2328(3) 0.0331(14) Uani 1 1 d . . .
H12A H 1.1034 1.2110 0.2309 0.050 Uiso 1 1 calc R A .
H12B H 1.1558 1.0544 0.2249 0.050 Uiso 1 1 calc R . .
H12C H 1.1193 1.0300 0.2748 0.050 Uiso 1 1 calc R . .
C13 C 0.9983(3) 0.8929(8) 0.1976(2) 0.0194(11) Uani 1 1 d . . .
H13 H 1.0031 0.8884 0.2405 0.023 Uiso 1 1 calc R A .
C14 C 0.9390(3) 0.8135(7) 0.1514(2) 0.0162(10) Uani 1 1 d . A .
C15 C 0.8024(4) 1.1407(9) -0.0301(3) 0.0349(14) Uani 1 1 d . A .
H15A H 0.8361 1.0811 -0.0450 0.052 Uiso 1 1 calc R . .
H15B H 0.8179 1.1226 0.0157 0.052 Uiso 1 1 calc R . .
H15C H 0.8000 1.2740 -0.0395 0.052 Uiso 1 1 calc R . .
C16 C 0.7287(3) 1.0536(9) -0.0639(3) 0.0292(13) Uani 1 1 d . . .
H16 H 0.6951 1.1225 -0.0497 0.035 Uiso 1 1 calc R A .
C17 C 0.7043(4) 1.0834(10) -0.1356(3) 0.0374(16) Uani 1 1 d . A .
H17A H 0.7099 1.2146 -0.1442 0.056 Uiso 1 1 calc R . .
H17B H 0.6544 1.0480 -0.1566 0.056 Uiso 1 1 calc R . .
H17C H 0.7330 1.0066 -0.1519 0.056 Uiso 1 1 calc R . .
C18 C 0.6393(3) 0.7226(9) -0.0962(3) 0.0293(14) Uani 1 1 d . . .
H18 H 0.6353 0.7444 -0.1406 0.035 Uiso 1 1 calc R A .
C19 C 0.5801(3) 0.8335(12) -0.0866(3) 0.0403(17) Uani 1 1 d . A .
H19A H 0.5339 0.7871 -0.1156 0.060 Uiso 1 1 calc R . .
H19B H 0.5844 0.9653 -0.0952 0.060 Uiso 1 1 calc R . .
H19C H 0.5841 0.8189 -0.0428 0.060 Uiso 1 1 calc R . .
C20 C 0.6317(3) 0.5159(10) -0.0882(3) 0.0347(15) Uani 1 1 d . A .
H20A H 0.6284 0.4925 -0.0473 0.052 Uiso 1 1 calc R . .
H20B H 0.6730 0.4508 -0.0897 0.052 Uiso 1 1 calc R . .
H20C H 0.5888 0.4705 -0.1224 0.052 Uiso 1 1 calc R . .
C21 C 0.8616(3) 0.8096(8) 0.2364(3) 0.0249(12) Uani 1 1 d . . .
H21 H 0.9091 0.7970 0.2717 0.030 Uiso 1 1 calc R A .
C22 C 0.8440(3) 1.0135(9) 0.2253(3) 0.0316(14) Uani 1 1 d . A .
H22A H 0.7971 1.0279 0.1913 0.047 Uiso 1 1 calc R . .
H22B H 0.8795 1.0753 0.2132 0.047 Uiso 1 1 calc R . .
H22C H 0.8439 1.0697 0.2643 0.047 Uiso 1 1 calc R . .
C23 C 0.8072(3) 0.7055(10) 0.2546(3) 0.0319(14) Uani 1 1 d . A .
H23A H 0.8049 0.7617 0.2927 0.048 Uiso 1 1 calc R . .
H23B H 0.8213 0.5749 0.2630 0.048 Uiso 1 1 calc R . .
H23C H 0.7607 0.7131 0.2197 0.048 Uiso 1 1 calc R . .
C24 C 0.9598(3) 0.4474(9) 0.2500(3) 0.0339(14) Uani 1 1 d . A .
H24A H 0.9749 0.3174 0.2580 0.051 Uiso 1 1 calc R . .
H24B H 0.9460 0.4924 0.2839 0.051 Uiso 1 1 calc R . .
H24C H 0.9990 0.5229 0.2486 0.051 Uiso 1 1 calc R . .
C25 C 0.8961(3) 0.4621(8) 0.1859(3) 0.0250(12) Uani 1 1 d . . .
H25 H 0.8560 0.3908 0.1895 0.030 Uiso 1 1 calc R A .
C26 C 0.9140(3) 0.3727(8) 0.1334(3) 0.0297(13) Uani 1 1 d . A .
H26A H 0.9543 0.4377 0.1297 0.045 Uiso 1 1 calc R . .
H26B H 0.8730 0.3815 0.0931 0.045 Uiso 1 1 calc R . .
H26C H 0.9262 0.2418 0.1436 0.045 Uiso 1 1 calc R . .
C27 C 0.6879(6) 0.7163(17) 0.0829(10) 0.026(2) Uani 0.811(5) 1 d PDU A 1
C28 C 0.6647(4) 0.5359(13) 0.0828(4) 0.0328(17) Uani 0.811(5) 1 d PDU A 1
Cl Cl 0.72263(12) 0.3674(3) 0.07033(10) 0.0455(7) Uani 0.811(5) 1 d PDU A 1
C29 C 0.6025(4) 0.4784(15) 0.0858(4) 0.049(2) Uani 0.811(5) 1 d PDU A 1
H29 H 0.5893 0.3511 0.0831 0.058 Uiso 0.811(5) 1 calc PR A 1
C30 C 0.5591(6) 0.6212(19) 0.0933(7) 0.058(3) Uani 0.811(5) 1 d PDU A 1
H30 H 0.5151 0.5904 0.0956 0.070 Uiso 0.811(5) 1 calc PR A 1
C31 C 0.5799(6) 0.8055(19) 0.0974(6) 0.056(2) Uani 0.811(5) 1 d PDU A 1
H31 H 0.5507 0.9001 0.1033 0.067 Uiso 0.811(5) 1 calc PR A 1
C32 C 0.6438(4) 0.8521(14) 0.0927(4) 0.0347(18) Uani 0.811(5) 1 d PDU A 1
H32 H 0.6579 0.9787 0.0963 0.042 Uiso 0.811(5) 1 calc PR A 1
C27' C 0.685(3) 0.752(4) 0.082(5) 0.022(10) Uiso 0.189(5) 1 d PDU A 2
C28' C 0.6569(17) 0.927(3) 0.082(2) 0.046(9) Uiso 0.189(5) 1 d PDU A 2
Cl' Cl 0.7148(7) 1.1114(18) 0.0782(6) 0.067(4) Uiso 0.189(5) 1 d PD A 2
C29' C 0.5921(15) 0.960(4) 0.085(2) 0.049(8) Uiso 0.189(5) 1 d PDU A 2
H29' H 0.5736 1.0822 0.0824 0.058 Uiso 0.189(5) 1 calc PR A 2
C30' C 0.555(2) 0.801(5) 0.091(3) 0.061(11) Uiso 0.189(5) 1 d PDU A 2
H30' H 0.5110 0.8188 0.0954 0.073 Uiso 0.189(5) 1 calc PR A 2
C31' C 0.578(2) 0.620(5) 0.090(3) 0.053(10) Uiso 0.189(5) 1 d PDU A 2
H31' H 0.5518 0.5161 0.0937 0.064 Uiso 0.189(5) 1 calc PR A 2
C32' C 0.6427(16) 0.600(3) 0.0825(16) 0.021(7) Uiso 0.189(5) 1 d PDU A 2
H32' H 0.6582 0.4786 0.0776 0.026 Uiso 0.189(5) 1 calc PR A 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
Ir C27 2.044(9) . ?
Ir C27' 2.09(3) . ?
Ir N 2.110(4) . ?
Ir P2 2.3054(13) . ?
Ir P1 2.3083(13) . ?
P1 C6 1.819(5) . ?
P1 C18 1.845(6) . ?
P1 C16 1.851(6) . ?
P2 C14 1.812(5) . ?
P2 C21 1.849(6) . ?
P2 C25 1.858(6) . ?
N C8 1.381(7) . ?
N C7 1.400(7) . ?
C1 C7 1.390(7) . ?
C1 C2 1.394(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(8) . ?
C2 H2 0.9500 . ?
C3 C5 1.398(8) . ?
C3 C4 1.505(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.395(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(7) . ?
C8 C9 1.395(8) . ?
C8 C14 1.418(7) . ?
C9 C10 1.390(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(8) . ?
C10 H10 0.9500 . ?
C11 C13 1.397(8) . ?
C11 C12 1.505(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.388(7) . ?
C13 H13 0.9500 . ?
C15 C16 1.538(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.534(8) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.515(9) . ?
C18 C19 1.540(8) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.509(9) . ?
C21 C23 1.529(8) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.544(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.529(8) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.382(14) . ?
C27 C32 1.408(13) . ?
C28 C29 1.369(12) . ?
C28 Cl 1.796(10) . ?
C29 C30 1.412(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(14) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C27' C28' 1.38(2) . ?
C27' C32' 1.40(2) . ?
C28' C29' 1.37(2) . ?
C28' Cl' 1.810(19) . ?
C29' C30' 1.41(2) . ?
C29' H29' 0.9500 . ?
C30' C31' 1.39(2) . ?
C30' H30' 0.9500 . ?
C31' C32' 1.40(2) . ?
C31' H31' 0.9500 . ?
C32' H32' 0.9500 . ?
