#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:30:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178515 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061889.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_4061889
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C29 H45 F3 N O2 P Pd'
_chemical_formula_weight         634.03
_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                 111.8780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7341(2)
_cell_length_b                   11.2352(2)
_cell_length_c                   19.3377(3)
_cell_measurement_temperature    120(2)
_cell_volume                     2970.62(8)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.418
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061889
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
C1 C 0.37453(14) 0.4927(2) 0.45971(11) 0.0303(5) Uani 1 1 d . . .
H1A H 0.3860 0.5496 0.5005 0.045 Uiso 1 1 calc R . .
H1B H 0.4222 0.5062 0.4363 0.045 Uiso 1 1 calc R . .
H1C H 0.3816 0.4114 0.4794 0.045 Uiso 1 1 calc R . .
C2 C 0.20337(15) 0.4788(2) 0.43837(11) 0.0256(4) Uani 1 1 d . . .
H2A H 0.2094 0.3943 0.4518 0.038 Uiso 1 1 calc R . .
H2B H 0.1369 0.4950 0.4030 0.038 Uiso 1 1 calc R . .
H2C H 0.2166 0.5272 0.4833 0.038 Uiso 1 1 calc R . .
C3 C 0.26195(14) 0.63453(18) 0.37711(11) 0.0211(4) Uani 1 1 d . . .
H3A H 0.3188 0.6593 0.3650 0.025 Uiso 1 1 calc R . .
H3B H 0.2577 0.6878 0.4166 0.025 Uiso 1 1 calc R . .
C4 C 0.17029(13) 0.64360(17) 0.30916(10) 0.0163(4) Uani 1 1 d . . .
C5 C 0.10895(14) 0.74231(17) 0.29413(11) 0.0204(4) Uani 1 1 d . . .
H5 H 0.1267 0.8098 0.3260 0.025 Uiso 1 1 calc R . .
C6 C 0.02149(15) 0.74202(18) 0.23235(11) 0.0218(4) Uani 1 1 d . . .
H6 H -0.0199 0.8100 0.2211 0.026 Uiso 1 1 calc R . .
C7 C -0.00470(14) 0.64230(18) 0.18749(10) 0.0202(4) Uani 1 1 d . . .
H7 H -0.0656 0.6406 0.1466 0.024 Uiso 1 1 calc R . .
C8 C 0.05787(13) 0.54356(17) 0.20182(10) 0.0155(3) Uani 1 1 d . . .
H8 H 0.0389 0.4756 0.1705 0.019 Uiso 1 1 calc R . .
C9 C 0.14773(12) 0.54406(16) 0.26160(10) 0.0138(3) Uani 1 1 d . . .
C10 C 0.33532(15) 0.21204(18) 0.39249(10) 0.0222(4) Uani 1 1 d . . .
C11 C 0.42100(18) 0.1268(2) 0.43305(12) 0.0333(5) Uani 1 1 d . . .
C12 C 0.38463(12) 0.32899(16) 0.20916(10) 0.0142(3) Uani 1 1 d . . .
H12 H 0.3990 0.2561 0.2411 0.017 Uiso 1 1 calc R . .
C13 C 0.45563(14) 0.42403(17) 0.25680(12) 0.0205(4) Uani 1 1 d . . .
H13A H 0.4519 0.4962 0.2265 0.025 Uiso 1 1 calc R . .
H13B H 0.4372 0.4464 0.2993 0.025 Uiso 1 1 calc R . .
C14 C 0.56035(14) 0.3748(2) 0.28579(12) 0.0275(4) Uani 1 1 d . . .
H14A H 0.6060 0.4370 0.3152 0.033 Uiso 1 1 calc R . .
H14B H 0.5648 0.3063 0.3191 0.033 Uiso 1 1 calc R . .
C15 C 0.59062(14) 0.3351(2) 0.22216(13) 0.0275(5) Uani 1 1 d . . .
H15A H 0.6560 0.2975 0.2429 0.033 Uiso 1 1 calc R . .
H15B H 0.5952 0.4055 0.1928 0.033 Uiso 1 1 calc R . .
C16 C 0.51714(14) 0.2468(2) 0.17118(12) 0.0262(4) Uani 1 1 d . . .
H16A H 0.5195 0.1719 0.1988 0.031 Uiso 1 1 calc R . .
H16B H 0.5356 0.2281 0.1281 0.031 Uiso 1 1 calc R . .
C17 C 0.41271(13) 0.29625(19) 0.14283(11) 0.0213(4) Uani 1 1 d . . .
H17A H 0.4085 0.3677 0.1118 0.026 Uiso 1 1 calc R . .
H17B H 0.3667 0.2358 0.1116 0.026 Uiso 1 1 calc R . .
C18 C 0.19316(12) 0.22118(15) 0.14791(10) 0.0131(3) Uani 1 1 d . . .
H18 H 0.2179 0.1973 0.1083 0.016 Uiso 1 1 calc R . .
C19 C 0.21949(14) 0.12093(17) 0.20627(11) 0.0195(4) Uani 1 1 d . . .
H19A H 0.2915 0.1117 0.2286 0.023 Uiso 1 1 calc R . .
H19B H 0.1963 0.1423 0.2466 0.023 Uiso 1 1 calc R . .
C20 C 0.17304(14) 0.00320(17) 0.17102(12) 0.0230(4) Uani 1 1 d . . .
H20A H 0.1883 -0.0588 0.2101 0.028 Uiso 1 1 calc R . .
H20B H 0.2012 -0.0222 0.1342 0.028 Uiso 1 1 calc R . .
C21 C 0.06223(14) 0.01482(17) 0.13238(11) 0.0211(4) Uani 1 1 d . . .
H21A H 0.0331 0.0312 0.1700 0.025 Uiso 1 1 calc R . .
H21B H 0.0347 -0.0610 0.1072 0.025 Uiso 1 1 calc R . .
C22 C 0.03616(14) 0.11546(18) 0.07509(11) 0.0200(4) Uani 1 1 d . . .
H22A H -0.0358 0.1240 0.0523 0.024 Uiso 1 1 calc R . .
H22B H 0.0601 0.0954 0.0350 0.024 Uiso 1 1 calc R . .
C23 C 0.08136(13) 0.23324(16) 0.11106(10) 0.0163(4) Uani 1 1 d . . .
H23A H 0.0544 0.2562 0.1490 0.020 Uiso 1 1 calc R . .
H23B H 0.0646 0.2965 0.0727 0.020 Uiso 1 1 calc R . .
C24 C 0.20815(13) 0.47353(15) 0.11408(9) 0.0133(3) Uani 1 1 d . . .
H24 H 0.1384 0.4873 0.1077 0.016 Uiso 1 1 calc R . .
C25 C 0.25869(15) 0.59462(16) 0.13745(11) 0.0185(4) Uani 1 1 d . . .
H25A H 0.2613 0.6156 0.1879 0.022 Uiso 1 1 calc R . .
H25B H 0.3266 0.5901 0.1391 0.022 Uiso 1 1 calc R . .
C26 C 0.20217(16) 0.69023(18) 0.08172(11) 0.0243(4) Uani 1 1 d . . .
H26A H 0.1360 0.6989 0.0831 0.029 Uiso 1 1 calc R . .
H26B H 0.2363 0.7675 0.0959 0.029 Uiso 1 1 calc R . .
C27 C 0.19347(15) 0.65755(18) 0.00293(11) 0.0225(4) Uani 1 1 d . . .
H27A H 0.1522 0.7174 -0.0325 0.027 Uiso 1 1 calc R . .
H27B H 0.2592 0.6596 0.0002 0.027 Uiso 1 1 calc R . .
C28 C 0.14892(14) 0.53426(18) -0.02004(10) 0.0208(4) Uani 1 1 d . . .
H28A H 0.1499 0.5139 -0.0696 0.025 Uiso 1 1 calc R . .
H28B H 0.0799 0.5353 -0.0243 0.025 Uiso 1 1 calc R . .
C29 C 0.20489(14) 0.43896(17) 0.03648(10) 0.0165(4) Uani 1 1 d . . .
H29A H 0.2723 0.4318 0.0373 0.020 Uiso 1 1 calc R . .
H29B H 0.1721 0.3610 0.0218 0.020 Uiso 1 1 calc R . .
N1 N 0.27453(11) 0.50902(15) 0.40378(8) 0.0183(3) Uani 1 1 d . . .
O1 O 0.35744(9) 0.28671(12) 0.35261(7) 0.0193(3) Uani 1 1 d . . .
O2 O 0.26034(11) 0.20055(15) 0.40488(9) 0.0344(4) Uani 1 1 d . . .
F1 F 0.47201(11) 0.09510(12) 0.39226(8) 0.0367(3) Uani 1 1 d U . .
F2 F 0.39316(15) 0.02941(19) 0.45591(14) 0.0868(8) Uani 1 1 d U . .
F3 F 0.48420(15) 0.1808(2) 0.49336(9) 0.0800(7) Uani 1 1 d U . .
P1 P 0.25406(3) 0.36192(4) 0.18886(2) 0.01077(9) Uani 1 1 d . . .
Pd1 Pd 0.248346(9) 0.416611(12) 0.299728(7) 0.01191(6) Uani 1 1 d . . .
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 N1 1.479(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.478(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N1 1.489(3) . ?
C3 C4 1.496(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.391(3) . ?
C4 C9 1.407(3) . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(2) . ?
C8 H8 0.9500 . ?
C9 Pd1 1.9943(17) . ?
C10 O2 1.221(2) . ?
C10 O1 1.262(2) . ?
C10 C11 1.545(3) . ?
C11 F2 1.302(3) . ?
C11 F1 1.325(3) . ?
C11 F3 1.336(3) . ?
C12 C17 1.532(2) . ?
C12 C13 1.538(2) . ?
C12 P1 1.8518(17) . ?
C12 H12 1.0000 . ?
C13 C14 1.535(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.527(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.532(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.538(2) . ?
C18 C19 1.538(2) . ?
C18 P1 1.8447(17) . ?
C18 H18 1.0000 . ?
C19 C20 1.528(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.527(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.529(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.528(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.533(2) . ?
C24 C25 1.536(2) . ?
C24 P1 1.8417(17) . ?
C24 H24 1.0000 . ?
C25 C26 1.530(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.526(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.526(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.533(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
N1 Pd1 2.1672(15) . ?
O1 Pd1 2.1295(12) . ?
P1 Pd1 2.2618(4) . ?
