#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/10/4021070.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_4021070
loop_
_publ_author_name
'Stefan F. Kirsch'
'Larry E. Overman'
'Mary P. Watson'
_publ_section_title
;
 Monomeric Cobalt Oxazoline Palladacycles (COP).
 Useful Catalysts for Catalytic Asymmetric Rearrangement
 of Allylic Trichloroacetimidates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8101
_journal_page_last               8104
_journal_paper_doi               10.1021/jo0487092
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C44 H34 Co F6 N O3 Pd'
_chemical_formula_weight         904.05
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.4413(5)
_cell_length_b                   11.4413(5)
_cell_length_c                   50.149(5)
_cell_measurement_temperature    163(2)
_cell_volume                     5685.2(6)
_diffrn_ambient_temperature      163(2)
_exptl_crystal_density_diffrn    1.584
_cod_database_code               4021070
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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
Pd1 Pd 0.89563(4) 0.75107(4) 0.027421(8) 0.02475(10) Uani 1 1 d . . .
Co1 Co 0.96281(7) 1.08482(7) 0.037489(13) 0.01986(14) Uani 1 1 d . . .
O1 O 0.6705(4) 0.8137(4) 0.08326(9) 0.0376(10) Uani 1 1 d . . .
O2 O 0.7821(4) 0.5642(4) 0.00813(8) 0.0297(9) Uani 1 1 d . . .
O3 O 1.0601(4) 0.8024(4) 0.00470(7) 0.0303(9) Uani 1 1 d . . .
N1 N 0.7424(5) 0.7239(5) 0.05168(9) 0.0294(10) Uani 1 1 d . . .
C1 C 0.9874(6) 0.9215(6) 0.04727(11) 0.0273(12) Uani 1 1 d . . .
C2 C 1.1143(6) 1.0422(6) 0.04804(11) 0.0300(12) Uani 1 1 d . . .
H2A H 1.1951 1.0621 0.0370 0.036 Uiso 1 1 calc R . .
C3 C 1.1066(6) 1.1311(6) 0.06721(11) 0.0292(12) Uani 1 1 d . . .
H3A H 1.1814 1.2238 0.0717 0.035 Uiso 1 1 calc R . .
C4 C 0.9747(6) 1.0683(5) 0.07827(11) 0.0273(12) Uani 1 1 d . . .
H4A H 0.9406 1.1058 0.0923 0.033 Uiso 1 1 calc R . .
C5 C 0.9028(6) 0.9387(5) 0.06616(10) 0.0247(11) Uani 1 1 d . . .
C6 C 0.7703(6) 0.8244(6) 0.06723(11) 0.0286(12) Uani 1 1 d . . .
C7 C 0.5540(7) 0.6851(8) 0.07630(18) 0.060(2) Uani 1 1 d . . .
H7A H 0.4823 0.6988 0.0685 0.072 Uiso 1 1 calc R . .
H7B H 0.5175 0.6274 0.0923 0.072 Uiso 1 1 calc R . .
C8 C 0.6029(6) 0.6186(6) 0.05577(14) 0.0390(15) Uani 1 1 d . . .
H8A H 0.5525 0.6063 0.0388 0.047 Uiso 1 1 calc R . .
C9 C 0.5905(6) 0.4829(7) 0.06330(16) 0.0510(18) Uani 1 1 d . . .
H9A H 0.6399 0.4612 0.0495 0.061 Uiso 1 1 calc R . .
C10 C 0.6537(9) 0.4878(9) 0.08996(19) 0.083(3) Uani 1 1 d . . .
H10A H 0.6434 0.3993 0.0939 0.124 Uiso 1 1 calc R . .
H10B H 0.6089 0.5115 0.1038 0.124 Uiso 1 1 calc R . .
H10C H 0.7498 0.5559 0.0894 0.124 Uiso 1 1 calc R . .
C11 C 0.4445(7) 0.3743(8) 0.0622(2) 0.067(2) Uani 1 1 d . . .
H11A H 0.4075 0.3742 0.0446 0.100 Uiso 1 1 calc R . .
H11B H 0.3939 0.3914 0.0760 0.100 Uiso 1 1 calc R . .
H11C H 0.4371 0.2863 0.0655 0.100 Uiso 1 1 calc R . .
C12 C 0.7357(7) 0.3893(7) -0.02214(13) 0.0418(15) Uani 1 1 d . . .
C13 C 0.8321(6) 0.5279(5) -0.00983(11) 0.0291(12) Uani 1 1 d . . .
C14 C 0.9613(6) 0.5954(6) -0.02034(12) 0.0350(13) Uani 1 1 d . . .
H14A H 0.9827 0.5507 -0.0338 0.042 Uiso 1 1 calc R . .
C15 C 1.0623(6) 0.7237(6) -0.01275(11) 0.0334(13) Uani 1 1 d . . .
C16 C 1.1950(7) 0.7838(7) -0.02828(14) 0.0490(17) Uani 1 1 d . . .
C17 C 0.8631(5) 1.0585(5) 0.00355(10) 0.0180(10) Uani 1 1 d . . .
C18 C 0.9977(5) 1.1775(5) 0.00273(10) 0.0216(11) Uani 1 1 d . . .
C19 C 0.9545(5) 1.2417(5) 0.02289(9) 0.0234(11) Uani 1 1 d . . .
C20 C 0.8199(5) 1.1190(5) 0.02336(11) 0.0229(11) Uani 1 1 d . . .
C21 C 0.7960(5) 0.9313(5) -0.01206(10) 0.0220(11) Uani 1 1 d . . .
C22 C 0.8555(6) 0.9130(5) -0.03461(10) 0.0280(12) Uani 1 1 d . . .
H22A H 0.9402 0.9843 -0.0405 0.034 Uiso 1 1 calc R . .
C23 C 0.7934(6) 0.7920(6) -0.04868(11) 0.0319(13) Uani 1 1 d . . .
H23A H 0.8362 0.7805 -0.0639 0.038 Uiso 1 1 calc R . .
C24 C 0.6690(6) 0.6885(6) -0.04045(11) 0.0358(14) Uani 1 1 d . . .
H24A H 0.6262 0.6057 -0.0500 0.043 Uiso 1 1 calc R . .
C25 C 0.6075(6) 0.7056(6) -0.01845(12) 0.0330(13) Uani 1 1 d . . .
H25A H 0.5219 0.6341 -0.0130 0.040 Uiso 1 1 calc R . .
C26 C 0.6680(6) 0.8255(5) -0.00410(11) 0.0267(12) Uani 1 1 d . . .
H26A H 0.6238 0.8363 0.0109 0.032 Uiso 1 1 calc R . .
C27 C 1.1192(5) 1.2286(5) -0.01472(10) 0.0244(11) Uani 1 1 d . . .
C28 C 1.1679(6) 1.3535(6) -0.02741(11) 0.0302(12) Uani 1 1 d . . .
H28A H 1.1231 1.4037 -0.0250 0.036 Uiso 1 1 calc R . .
C29 C 1.2815(6) 1.4040(6) -0.04353(11) 0.0347(13) Uani 1 1 d . . .
H29A H 1.3142 1.4889 -0.0520 0.042 Uiso 1 1 calc R . .
C30 C 1.3473(5) 1.3317(6) -0.04729(12) 0.0373(14) Uani 1 1 d . . .
H30A H 1.4253 1.3668 -0.0583 0.045 Uiso 1 1 calc R . .
C31 C 1.2991(5) 1.2088(6) -0.03498(11) 0.0315(12) Uani 1 1 d . . .
H31A H 1.3437 1.1585 -0.0376 0.038 Uiso 1 1 calc R . .
C32 C 1.1860(5) 1.1573(5) -0.01873(10) 0.0248(11) Uani 1 1 d . . .
H32A H 1.1541 1.0723 -0.0103 0.030 Uiso 1 1 calc R . .
C33 C 1.0143(5) 1.3755(5) 0.03448(9) 0.0237(11) Uani 1 1 d . . .
C34 C 0.9365(6) 1.4239(5) 0.04605(11) 0.0282(12) Uani 1 1 d . . .
H34A H 0.8413 1.3674 0.0468 0.034 Uiso 1 1 calc R . .
C35 C 0.9957(7) 1.5541(6) 0.05661(12) 0.0384(15) Uani 1 1 d . . .
H35A H 0.9403 1.5844 0.0646 0.046 Uiso 1 1 calc R . .
C36 C 1.1314(7) 1.6381(6) 0.05562(13) 0.0444(17) Uani 1 1 d . . .
H36A H 1.1712 1.7257 0.0633 0.053 Uiso 1 1 calc R . .
C37 C 1.2101(7) 1.5949(6) 0.04343(14) 0.0450(16) Uani 1 1 d . . .
H37A H 1.3041 1.6555 0.0415 0.054 Uiso 1 1 calc R . .
C38 C 1.1545(6) 1.4641(6) 0.03391(12) 0.0358(14) Uani 1 1 d . . .
H38A H 1.2120 1.4339 0.0269 0.043 Uiso 1 1 calc R . .
C39 C 0.6899(5) 1.0847(5) 0.03669(11) 0.0243(11) Uani 1 1 d . . .
C40 C 0.6865(6) 1.1020(6) 0.06374(12) 0.0359(13) Uani 1 1 d . . .
H40A H 0.7667 1.1351 0.0740 0.043 Uiso 1 1 calc R . .
C41 C 0.5651(7) 1.0710(7) 0.07611(13) 0.0435(16) Uani 1 1 d . . .
H41A H 0.5632 1.0836 0.0948 0.052 Uiso 1 1 calc R . .
C42 C 0.4497(7) 1.0232(7) 0.06176(15) 0.0447(16) Uani 1 1 d . . .
H42A H 0.3679 1.0031 0.0704 0.054 Uiso 1 1 calc R . .
C43 C 0.4510(7) 1.0040(7) 0.03506(15) 0.0516(18) Uani 1 1 d . . .
H43A H 0.3699 0.9690 0.0250 0.062 Uiso 1 1 calc R . .
C44 C 0.5715(6) 1.0357(7) 0.02249(13) 0.0417(15) Uani 1 1 d . . .
H44A H 0.5722 1.0234 0.0038 0.050 Uiso 1 1 calc R . .
F1 F 0.7894(4) 0.3116(4) -0.02369(10) 0.0659(13) Uani 1 1 d . . .
F2 F 0.6995(5) 0.4000(5) -0.04648(9) 0.0756(15) Uani 1 1 d . . .
F3 F 0.6227(5) 0.3224(5) -0.00843(11) 0.0876(17) Uani 1 1 d . . .
F4 F 1.2822(5) 0.9026(5) -0.02169(12) 0.094(2) Uani 1 1 d . . .
F5 F 1.1737(6) 0.7970(8) -0.05379(11) 0.136(3) Uani 1 1 d . . .
F6 F 1.2442(7) 0.7068(7) -0.0285(2) 0.159(4) 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
Pd1 C1 1.962(6) . ?
Pd1 O3 2.020(4) . ?
Pd1 N1 2.026(5) . ?
Pd1 O2 2.102(4) . ?
Co1 C18 1.975(5) . ?
Co1 C19 1.985(5) . ?
Co1 C17 1.986(5) . ?
Co1 C20 1.992(5) . ?
Co1 C5 2.046(5) . ?
Co1 C4 2.065(5) . ?
Co1 C1 2.082(5) . ?
Co1 C3 2.083(5) . ?
Co1 C2 2.090(5) . ?
O1 C6 1.351(7) . ?
O1 C7 1.450(8) . ?
O2 C13 1.244(7) . ?
O3 C15 1.265(7) . ?
N1 C6 1.291(7) . ?
N1 C8 1.455(7) . ?
C1 C2 1.418(8) . ?
C1 C5 1.436(8) . ?
C2 C3 1.435(8) . ?
C3 C4 1.420(8) . ?
C4 C5 1.423(8) . ?
C5 C6 1.424(8) . ?
C7 C8 1.543(10) . ?
C8 C9 1.533(9) . ?
C9 C11 1.503(9) . ?
C9 C10 1.507(10) . ?
C12 F1 1.311(7) . ?
C12 F2 1.314(8) . ?
C12 F3 1.319(8) . ?
C12 C13 1.537(8) . ?
C13 C14 1.385(8) . ?
C14 C15 1.392(8) . ?
C15 C16 1.530(9) . ?
C16 F6 1.260(8) . ?
C16 F4 1.264(8) . ?
C16 F5 1.325(9) . ?
C17 C20 1.433(7) . ?
C17 C18 1.460(7) . ?
C17 C21 1.484(7) . ?
C18 C19 1.473(7) . ?
C18 C27 1.492(7) . ?
C19 C33 1.450(7) . ?
C19 C20 1.477(7) . ?
C20 C39 1.492(7) . ?
C21 C22 1.389(8) . ?
C21 C26 1.412(7) . ?
C22 C23 1.391(8) . ?
C23 C24 1.382(8) . ?
C24 C25 1.374(8) . ?
C25 C26 1.389(8) . ?
C27 C32 1.383(7) . ?
C27 C28 1.400(7) . ?
C28 C29 1.387(8) . ?
C29 C30 1.382(9) . ?
C30 C31 1.374(8) . ?
C31 C32 1.387(7) . ?
C33 C34 1.389(7) . ?
C33 C38 1.405(8) . ?
C34 C35 1.396(8) . ?
C35 C36 1.358(10) . ?
C36 C37 1.369(10) . ?
C37 C38 1.386(8) . ?
C39 C40 1.375(8) . ?
C39 C44 1.378(8) . ?
C40 C41 1.396(8) . ?
C41 C42 1.355(10) . ?
C42 C43 1.358(10) . ?
C43 C44 1.389(9) . ?
