#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:36:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178523 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062723.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_4062723
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049580p
_journal_year                    2004
_chemical_formula_sum            'C43 H34 I N P2 Pd S'
_chemical_formula_weight         892.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.686(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6773(11)
_cell_length_b                   10.1129(7)
_cell_length_c                   21.2647(12)
_cell_measurement_temperature    133(2)
_cell_volume                     3781.8(4)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.567
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062723
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'
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
Pd Pd 0.270615(6) 0.087162(10) 0.170739(5) 0.01531(3) Uani 1 1 d . . .
I I 0.388564(5) -0.035572(10) 0.260327(5) 0.02407(3) Uani 1 1 d . . .
P1 P 0.23846(2) 0.19486(4) 0.254324(18) 0.01685(7) Uani 1 1 d . . .
P2 P 0.29813(2) -0.00619(4) 0.081540(17) 0.01634(7) Uani 1 1 d . . .
S S 0.10048(3) -0.21729(5) 0.14847(3) 0.04177(11) Uani 1 1 d . . .
N N 0.09267(8) 0.03126(15) 0.09295(7) 0.0289(3) Uani 1 1 d U . .
C11 C 0.18997(8) 0.19474(14) 0.10306(7) 0.0197(3) Uani 1 1 d U . .
C12 C 0.11415(9) 0.15311(16) 0.07453(7) 0.0245(3) Uani 1 1 d U . .
C13 C 0.05914(10) 0.2288(2) 0.02739(9) 0.0354(4) Uani 1 1 d U . .
H13 H 0.0085 0.1972 0.0087 0.042 Uiso 1 1 calc R . .
C14 C 0.07908(11) 0.3497(2) 0.00833(9) 0.0414(5) Uani 1 1 d U . .
H14 H 0.0419 0.4024 -0.0232 0.050 Uiso 1 1 calc R . .
C15 C 0.15309(12) 0.39435(19) 0.03505(10) 0.0383(4) Uani 1 1 d U . .
H15 H 0.1668 0.4776 0.0217 0.046 Uiso 1 1 calc R . .
C16 C 0.20787(10) 0.31729(16) 0.08165(8) 0.0268(3) Uani 1 1 d U . .
H16 H 0.2586 0.3490 0.0993 0.032 Uiso 1 1 calc R . .
C17 C 0.09801(9) -0.07326(18) 0.11740(8) 0.0289(3) Uani 1 1 d U . .
C21 C 0.14143(8) 0.25926(15) 0.23330(7) 0.0210(3) Uani 1 1 d U . .
C22 C 0.12004(9) 0.37407(17) 0.19476(8) 0.0273(3) Uani 1 1 d U . .
H22 H 0.1560 0.4186 0.1797 0.033 Uiso 1 1 calc R . .
C23 C 0.04624(10) 0.42357(18) 0.17832(9) 0.0349(4) Uani 1 1 d U . .
H23 H 0.0322 0.5017 0.1523 0.042 Uiso 1 1 calc R . .
C24 C -0.00646(9) 0.35880(19) 0.19994(10) 0.0375(4) Uani 1 1 d U . .
H24 H -0.0565 0.3930 0.1892 0.045 Uiso 1 1 calc R . .
C25 C 0.01361(9) 0.24477(19) 0.23705(10) 0.0355(4) Uani 1 1 d U . .
H25 H -0.0230 0.2000 0.2513 0.043 Uiso 1 1 calc R . .
C26 C 0.08737(9) 0.19414(17) 0.25402(8) 0.0270(3) Uani 1 1 d U . .
H26 H 0.1007 0.1154 0.2797 0.032 Uiso 1 1 calc R . .
C31 C 0.29794(8) 0.34114(14) 0.28268(7) 0.0195(3) Uani 1 1 d U . .
C32 C 0.27226(10) 0.45250(16) 0.30756(8) 0.0273(3) Uani 1 1 d U . .
H32 H 0.2237 0.4519 0.3127 0.033 Uiso 1 1 calc R . .
C33 C 0.31828(11) 0.56494(17) 0.32488(9) 0.0336(4) Uani 1 1 d U . .
H33 H 0.3004 0.6414 0.3409 0.040 Uiso 1 1 calc R . .
C34 C 0.38950(10) 0.56537(17) 0.31889(9) 0.0335(4) Uani 1 1 d U . .
H34 H 0.4200 0.6428 0.3299 0.040 Uiso 1 1 calc R . .
C35 C 0.41683(9) 0.45344(17) 0.29692(8) 0.0291(3) Uani 1 1 d U . .
H35 H 0.4667 0.4529 0.2946 0.035 Uiso 1 1 calc R . .
C36 C 0.37108(8) 0.34204(16) 0.27834(7) 0.0233(3) Uani 1 1 d U . .
H36 H 0.3895 0.2659 0.2626 0.028 Uiso 1 1 calc R . .
C41 C 0.25060(8) 0.09334(14) 0.32805(7) 0.0196(3) Uani 1 1 d U . .
C42 C 0.22279(9) -0.03620(15) 0.31984(8) 0.0246(3) Uani 1 1 d U . .
H42 H 0.1982 -0.0701 0.2762 0.030 Uiso 1 1 calc R . .
C43 C 0.23103(10) -0.11551(16) 0.37519(9) 0.0288(3) Uani 1 1 d U . .
H43 H 0.2103 -0.2023 0.3693 0.035 Uiso 1 1 calc R . .
C44 C 0.26947(11) -0.06827(18) 0.43922(9) 0.0335(4) Uani 1 1 d U . .
H44 H 0.2762 -0.1232 0.4770 0.040 Uiso 1 1 calc R . .
C45 C 0.29782(11) 0.05974(19) 0.44729(9) 0.0352(4) Uani 1 1 d U . .
H45 H 0.3242 0.0924 0.4909 0.042 Uiso 1 1 calc R . .
C46 C 0.28800(9) 0.14052(16) 0.39227(8) 0.0267(3) Uani 1 1 d U . .
H46 H 0.3069 0.2285 0.3985 0.032 Uiso 1 1 calc R . .
C51 C 0.21889(8) -0.01624(15) 0.00258(7) 0.0202(3) Uani 1 1 d U . .
C52 C 0.17308(9) -0.12849(17) -0.01527(8) 0.0265(3) Uani 1 1 d U . .
H52 H 0.1855 -0.2054 0.0119 0.032 Uiso 1 1 calc R . .
C53 C 0.10928(10) -0.1280(2) -0.07287(9) 0.0355(4) Uani 1 1 d U . .
H53 H 0.0784 -0.2048 -0.0852 0.043 Uiso 1 1 calc R . .
C54 C 0.09077(10) -0.0154(2) -0.11214(9) 0.0353(4) Uani 1 1 d U . .
H54 H 0.0468 -0.0151 -0.1511 0.042 Uiso 1 1 calc R . .
C55 C 0.13549(10) 0.0959(2) -0.09537(8) 0.0336(4) Uani 1 1 d U . .
H55 H 0.1226 0.1725 -0.1227 0.040 Uiso 1 1 calc R . .
C56 C 0.19946(9) 0.09558(17) -0.03827(8) 0.0261(3) Uani 1 1 d U . .
H56 H 0.2305 0.1724 -0.0268 0.031 Uiso 1 1 calc R . .
C61 C 0.36886(8) 0.08867(14) 0.05913(7) 0.0185(3) Uani 1 1 d U . .
C62 C 0.40911(8) 0.18939(15) 0.10103(7) 0.0218(3) Uani 1 1 d U . .
H62 H 0.4003 0.2073 0.1417 0.026 Uiso 1 1 calc R . .
C63 C 0.46227(9) 0.26374(16) 0.08342(8) 0.0260(3) Uani 1 1 d U . .
H63 H 0.4893 0.3327 0.1119 0.031 Uiso 1 1 calc R . .
C64 C 0.47583(9) 0.23738(16) 0.02442(8) 0.0279(3) Uani 1 1 d U . .
H64 H 0.5122 0.2882 0.0126 0.033 Uiso 1 1 calc R . .
C65 C 0.43632(9) 0.13671(17) -0.01745(8) 0.0266(3) Uani 1 1 d U . .
H65 H 0.4459 0.1183 -0.0577 0.032 Uiso 1 1 calc R . .
C66 C 0.38282(9) 0.06314(15) -0.00047(7) 0.0224(3) Uani 1 1 d U . .
H66 H 0.3555 -0.0050 -0.0294 0.027 Uiso 1 1 calc R . .
C71 C 0.33431(8) -0.17439(14) 0.09813(7) 0.0189(3) Uani 1 1 d U . .
C72 C 0.40139(9) -0.21553(16) 0.08933(8) 0.0248(3) Uani 1 1 d U . .
H72 H 0.4282 -0.1572 0.0702 0.030 Uiso 1 1 calc R . .
C73 C 0.42919(10) -0.34251(18) 0.10864(9) 0.0332(4) Uani 1 1 d U . .
H73 H 0.4754 -0.3702 0.1032 0.040 Uiso 1 1 calc R . .
C74 C 0.38960(11) -0.42838(16) 0.13573(9) 0.0327(4) Uani 1 1 d U . .
H74 H 0.4085 -0.5151 0.1485 0.039 Uiso 1 1 calc R . .
C75 C 0.32261(10) -0.38830(16) 0.14420(8) 0.0278(3) Uani 1 1 d U . .
H75 H 0.2953 -0.4477 0.1623 0.033 Uiso 1 1 calc R . .
C76 C 0.29537(9) -0.26115(15) 0.12619(8) 0.0244(3) Uani 1 1 d U . .
H76 H 0.2500 -0.2331 0.1330 0.029 Uiso 1 1 calc R . .
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
Pd C11 2.0157(14) . ?
Pd P2 2.3259(4) . ?
Pd P1 2.3292(4) . ?
Pd I 2.68242(19) . ?
P1 C41 1.8232(15) . ?
P1 C31 1.8261(15) . ?
P1 C21 1.8337(15) . ?
P2 C71 1.8204(15) . ?
P2 C61 1.8211(14) . ?
P2 C51 1.8291(15) . ?
S C17 1.5936(19) . ?
N C17 1.167(2) . ?
N C12 1.392(2) . ?
C11 C16 1.399(2) . ?
C11 C12 1.404(2) . ?
C12 C13 1.397(2) . ?
C13 C14 1.378(3) . ?
C14 C15 1.381(3) . ?
C15 C16 1.397(2) . ?
C21 C26 1.395(2) . ?
C21 C22 1.399(2) . ?
C22 C23 1.396(2) . ?
C23 C24 1.383(3) . ?
C24 C25 1.376(3) . ?
C25 C26 1.398(2) . ?
C31 C32 1.396(2) . ?
C31 C36 1.400(2) . ?
C32 C33 1.398(2) . ?
C33 C34 1.378(3) . ?
C34 C35 1.386(3) . ?
C35 C36 1.389(2) . ?
C41 C46 1.392(2) . ?
C41 C42 1.398(2) . ?
C42 C43 1.389(2) . ?
C43 C44 1.392(3) . ?
C44 C45 1.387(3) . ?
C45 C46 1.387(2) . ?
C51 C52 1.395(2) . ?
C51 C56 1.397(2) . ?
C52 C53 1.392(2) . ?
C53 C54 1.385(3) . ?
C54 C55 1.375(3) . ?
C55 C56 1.387(2) . ?
C61 C62 1.395(2) . ?
C61 C66 1.401(2) . ?
C62 C63 1.394(2) . ?
C63 C64 1.387(2) . ?
C64 C65 1.390(2) . ?
C65 C66 1.388(2) . ?
C71 C72 1.391(2) . ?
C71 C76 1.395(2) . ?
C72 C73 1.394(2) . ?
C73 C74 1.386(3) . ?
C74 C75 1.384(2) . ?
C75 C76 1.388(2) . ?
