#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060777.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_4060777
loop_
_publ_author_name
'Cera, M'
Cerrada,E.
Laguna,M.
'Mata, J. A.'
'Teruel, H.'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om010541c
_journal_year                    2002
_chemical_formula_sum            'C31 H35 Br3 N O3 P Pd'
_chemical_formula_weight         846.70
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.482(4)
_cell_length_b                   9.485(2)
_cell_length_c                   33.630(7)
_cell_measurement_temperature    100(2)
_cell_volume                     6533(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.722
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4060777
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.44577(4) 0.49455(9) 0.14793(2) 0.0186(2) Uani 1 d . . .
Br1 Br 0.51730(6) 0.67056(14) 0.17489(4) 0.0349(4) Uani 1 d . . .
Br3 Br 0.36880(7) 0.33425(14) 0.11834(4) 0.0381(4) Uani 1 d . . .
Br2 Br 0.39520(8) 0.45866(17) 0.21283(5) 0.0508(5) Uani 1 d . . .
P1 P 0.49143(14) 0.5182(3) 0.08913(9) 0.0213(7) Uani 1 d . . .
O1 O 0.4978(4) 0.3860(8) 0.0603(2) 0.0234(18) Uani 1 d . . .
O2 O 0.5639(4) 0.5770(9) 0.0913(2) 0.031(2) Uani 1 d . . .
O3 O 0.4523(4) 0.6120(8) 0.0587(2) 0.0262(19) Uani 1 d . . .
C11 C 0.5365(6) 0.2673(13) 0.0677(3) 0.024(3) Uani 1 d . . .
C21 C 0.5444(7) 0.2110(14) 0.1046(4) 0.041(3) Uani 1 d . . .
H21 H 0.5247 0.2543 0.1271 0.049 Uiso 1 calc R . .
C31 C 0.5817(7) 0.0893(15) 0.1090(4) 0.041(3) Uani 1 d . . .
H31 H 0.5873 0.0488 0.1346 0.049 Uiso 1 calc R . .
C41 C 0.6093(7) 0.0296(15) 0.0775(4) 0.042(4) Uani 1 d . . .
H41 H 0.6341 -0.0544 0.0806 0.050 Uiso 1 calc R . .
C51 C 0.6025(10) 0.0875(18) 0.0408(5) 0.070(6) Uani 1 d . . .
H51 H 0.6234 0.0452 0.0186 0.084 Uiso 1 calc R . .
C61 C 0.5652(7) 0.2079(17) 0.0355(4) 0.053(4) Uani 1 d . . .
H61 H 0.5598 0.2481 0.0099 0.063 Uiso 1 calc R . .
C12 C 0.6086(6) 0.5786(15) 0.0603(3) 0.032(3) Uani 1 d . . .
C22 C 0.6683(9) 0.517(3) 0.0681(6) 0.101(8) Uani 1 d . . .
H22 H 0.6770 0.4771 0.0934 0.121 Uiso 1 calc R . .
C32 C 0.7145(8) 0.514(3) 0.0389(7) 0.133(12) Uani 1 d . . .
H32 H 0.7531 0.4596 0.0420 0.160 Uiso 1 calc R . .
C42 C 0.7036(9) 0.595(3) 0.0036(6) 0.103(9) Uani 1 d . . .
H42 H 0.7381 0.6070 -0.0150 0.123 Uiso 1 calc R . .
C52 C 0.6458(8) 0.652(2) -0.0035(5) 0.065(5) Uani 1 d . . .
H52 H 0.6367 0.6958 -0.0283 0.077 Uiso 1 calc R . .
C62 C 0.5991(7) 0.6458(18) 0.0259(4) 0.053(4) Uani 1 d . . .
H62 H 0.5584 0.6913 0.0215 0.063 Uiso 1 calc R . .
C13 C 0.4129(6) 0.7245(13) 0.0705(3) 0.026(3) Uani 1 d . . .
C23 C 0.4374(6) 0.8559(15) 0.0710(4) 0.034(3) Uani 1 d . . .
H23 H 0.4822 0.8712 0.0651 0.041 Uiso 1 calc R . .
C33 C 0.3965(7) 0.9717(14) 0.0804(4) 0.037(3) Uani 1 d . . .
H33 H 0.4137 1.0648 0.0802 0.045 Uiso 1 calc R . .
C43 C 0.3335(7) 0.9502(15) 0.0895(4) 0.038(3) Uani 1 d . . .
H43 H 0.3064 1.0282 0.0960 0.046 Uiso 1 calc R . .
C53 C 0.3072(7) 0.8134(15) 0.0895(4) 0.044(4) Uani 1 d . . .
H53 H 0.2626 0.7979 0.0960 0.053 Uiso 1 calc R . .
C63 C 0.3478(6) 0.7016(14) 0.0797(4) 0.040(3) Uani 1 d . . .
H63 H 0.3308 0.6084 0.0794 0.048 Uiso 1 calc R . .
N1 N 0.3552(4) -0.0349(9) 0.2380(3) 0.018(2) Uani 1 d . . .
C71 C 0.3318(6) 0.0250(12) 0.2783(4) 0.031(3) Uani 1 d . . .
C72 C 0.2806(6) -0.0663(12) 0.3004(3) 0.023(3) Uani 1 d . . .
C73 C 0.2145(6) -0.0518(12) 0.2915(4) 0.029(3) Uani 1 d . . .
H73 H 0.2010 0.0087 0.2706 0.035 Uiso 1 calc R . .
C74 C 0.1686(6) -0.1254(12) 0.3133(3) 0.026(3) Uani 1 d . . .
H74 H 0.1236 -0.1188 0.3066 0.032 Uiso 1 calc R . .
C75 C 0.1878(6) -0.2073(14) 0.3442(4) 0.033(3) Uani 1 d . . .
H75 H 0.1558 -0.2533 0.3599 0.039 Uiso 1 calc R . .
C76 C 0.2531(6) -0.2251(15) 0.3534(4) 0.037(3) Uani 1 d . . .
H76 H 0.2660 -0.2866 0.3742 0.045 Uiso 1 calc R . .
C77 C 0.3006(6) -0.1493(14) 0.3308(4) 0.034(3) Uani 1 d . . .
H77 H 0.3457 -0.1570 0.3371 0.040 Uiso 1 calc R . .
C78 C 0.3791(5) -0.1862(11) 0.2426(3) 0.019(2) Uani 1 d . . .
H78A H 0.3434 -0.2431 0.2542 0.023 Uiso 1 calc R . .
H78B H 0.3884 -0.2246 0.2158 0.023 Uiso 1 calc R . .
C79 C 0.4388(6) -0.2045(14) 0.2679(3) 0.031(3) Uani 1 d . . .
H79A H 0.4316 -0.1602 0.2938 0.046 Uiso 1 calc R . .
H79B H 0.4763 -0.1601 0.2548 0.046 Uiso 1 calc R . .
H79C H 0.4476 -0.3053 0.2716 0.046 Uiso 1 calc R . .
C80 C 0.4098(6) 0.0660(13) 0.2253(4) 0.034(3) Uani 1 d . . .
H80A H 0.3922 0.1632 0.2245 0.041 Uiso 1 calc R . .
H80B H 0.4449 0.0636 0.2455 0.041 Uiso 1 calc R . .
C81 C 0.3002(5) -0.0408(12) 0.2077(4) 0.026(3) Uani 1 d . . .
H81A H 0.3166 -0.0888 0.1835 0.031 Uiso 1 calc R . .
H81B H 0.2646 -0.0995 0.2187 0.031 Uiso 1 calc R . .
C82 C 0.4391(6) 0.0317(13) 0.1850(4) 0.032(3) Uani 1 d . . .
H82A H 0.4520 -0.0678 0.1843 0.049 Uiso 1 calc R . .
H82B H 0.4775 0.0911 0.1804 0.049 Uiso 1 calc R . .
H82C H 0.4066 0.0494 0.1641 0.049 Uiso 1 calc R . .
C83 C 0.2719(6) 0.1002(13) 0.1955(4) 0.038(3) Uani 1 d . . .
H83A H 0.2568 0.1507 0.2192 0.058 Uiso 1 calc R . .
H83B H 0.2351 0.0851 0.1774 0.058 Uiso 1 calc R . .
H83C H 0.3055 0.1561 0.1821 0.058 Uiso 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
Pd1 P1 2.199(3) . ?
Pd1 Br1 2.3991(16) . ?
Pd1 Br3 2.4057(16) . ?
Pd1 Br2 2.4396(18) . ?
P1 O3 1.576(8) . ?
P1 O2 1.587(8) . ?
P1 O1 1.589(8) . ?
O1 C11 1.400(13) . ?
O2 C12 1.387(14) . ?
O3 C13 1.396(14) . ?
C11 C61 1.354(17) . ?
C11 C21 1.359(17) . ?
C21 C31 1.393(18) . ?
C31 C41 1.328(19) . ?
C41 C51 1.36(2) . ?
C51 C61 1.39(2) . ?
C12 C62 1.335(19) . ?
C12 C22 1.38(2) . ?
C22 C32 1.36(2) . ?
C32 C42 1.43(3) . ?
C42 C52 1.32(2) . ?
C52 C62 1.38(2) . ?
C13 C23 1.344(18) . ?
C13 C63 1.387(17) . ?
C23 C33 1.418(18) . ?
C33 C43 1.342(19) . ?
C43 C53 1.405(19) . ?
C53 C63 1.388(19) . ?
N1 C81 1.521(14) . ?
N1 C78 1.524(13) . ?
N1 C80 1.533(14) . ?
N1 C71 1.546(14) . ?
C71 C72 1.548(16) . ?
C72 C77 1.356(17) . ?
C72 C73 1.393(16) . ?
C73 C74 1.381(17) . ?
C74 C75 1.356(17) . ?
C75 C76 1.381(17) . ?
C76 C77 1.428(18) . ?
C78 C79 1.500(15) . ?
C80 C82 1.517(17) . ?
C81 C83 1.514(16) . ?
