#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178513 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061634.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_4061634
loop_
_publ_author_name
'Vicente, José'
'Abad, José-Antonio'
'López, Joaquín'
'Jones, Peter G.'
'Nájera, Carmen'
'Botella-Segura, Luis'
_publ_section_title
;
 Synthesis and reactivity of ortho-palladated arylureas. Synthesis and
 catalytic activity of a C,N,C pincer complex. Stiochiometric syntheses
 of some N-heterocycles.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050451y
_journal_year                    2005
_chemical_formula_sum            'C39 H49 F3 N4 O5 Pd S'
_chemical_formula_weight         849.28
_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                 92.820(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6886(12)
_cell_length_b                   13.9976(12)
_cell_length_c                   19.3570(16)
_cell_measurement_temperature    133(2)
_cell_volume                     3975.1(6)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.419
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061634
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
Pd Pd 0.534640(10) 0.596018(10) 0.680946(7) 0.01708(4) Uani 1 1 d . . .
O1 O 0.48818(9) 0.48147(9) 0.62127(7) 0.0216(3) Uani 1 1 d . . .
N1 N 0.56937(11) 0.34767(12) 0.65128(9) 0.0207(3) Uani 1 1 d DU . .
H01 H 0.5696(17) 0.2908(15) 0.6620(12) 0.032(7) Uiso 1 1 d D . .
N2 N 0.41369(11) 0.34146(12) 0.63891(9) 0.0226(3) Uani 1 1 d DU . .
H02 H 0.4215(15) 0.2859(14) 0.6514(11) 0.023(6) Uiso 1 1 d D . .
N3 N 0.53795(11) 0.67975(12) 0.58717(9) 0.0226(3) Uani 1 1 d U . .
N4 N 0.57302(13) 0.72096(12) 0.73090(9) 0.0266(4) Uani 1 1 d U . .
C1 C 0.49056(13) 0.39402(13) 0.63756(10) 0.0193(4) Uani 1 1 d U . .
C2 C 0.60556(13) 0.45207(13) 0.77481(10) 0.0208(4) Uani 1 1 d U . .
C3 C 0.53820(13) 0.51654(13) 0.76695(10) 0.0203(4) Uani 1 1 d U . .
C4 C 0.55142(16) 0.78001(14) 0.61036(11) 0.0287(5) Uani 1 1 d U . .
H4A H 0.4916 0.8095 0.6185 0.034 Uiso 1 1 calc R . .
H4B H 0.5805 0.8171 0.5739 0.034 Uiso 1 1 calc R . .
C5 C 0.61125(16) 0.78265(15) 0.67648(11) 0.0283(4) Uani 1 1 d U . .
H5A H 0.6733 0.7603 0.6668 0.034 Uiso 1 1 calc R . .
H5B H 0.6160 0.8492 0.6935 0.034 Uiso 1 1 calc R . .
C6 C 0.45573(16) 0.67212(16) 0.54057(12) 0.0327(5) Uani 1 1 d U . .
H6A H 0.4024 0.6932 0.5650 0.039 Uiso 1 1 calc R . .
H6B H 0.4473 0.6055 0.5259 0.039 Uiso 1 1 calc R . .
H6C H 0.4629 0.7125 0.4998 0.039 Uiso 1 1 calc R . .
C7 C 0.61734(15) 0.64528(15) 0.54994(11) 0.0294(5) Uani 1 1 d U . .
H7A H 0.6244 0.6843 0.5085 0.035 Uiso 1 1 calc R . .
H7B H 0.6076 0.5785 0.5364 0.035 Uiso 1 1 calc R . .
H7C H 0.6725 0.6502 0.5803 0.035 Uiso 1 1 calc R . .
C8 C 0.4905(2) 0.76677(16) 0.75864(14) 0.0446(7) Uani 1 1 d U . .
H8A H 0.5070 0.8295 0.7780 0.054 Uiso 1 1 calc R . .
H8B H 0.4668 0.7263 0.7949 0.054 Uiso 1 1 calc R . .
H8C H 0.4438 0.7746 0.7212 0.054 Uiso 1 1 calc R . .
C9 C 0.6435(2) 0.71266(18) 0.78835(13) 0.0455(7) Uani 1 1 d U . .
H9A H 0.6981 0.6820 0.7713 0.055 Uiso 1 1 calc R . .
H9B H 0.6198 0.6740 0.8256 0.055 Uiso 1 1 calc R . .
H9C H 0.6593 0.7765 0.8060 0.055 Uiso 1 1 calc R . .
C11 C 0.67515(13) 0.44817(13) 0.72011(10) 0.0200(4) Uani 1 1 d DU . .
C12 C 0.65401(12) 0.39908(13) 0.65844(10) 0.0198(4) Uani 1 1 d DU . .
C13 C 0.71164(13) 0.40067(15) 0.60406(11) 0.0238(4) Uani 1 1 d DU . .
H13 H 0.6959 0.3668 0.5626 0.029 Uiso 1 1 calc R . .
C14 C 0.79284(14) 0.45213(16) 0.61028(11) 0.0272(4) Uani 1 1 d DU . .
H14 H 0.8319 0.4550 0.5726 0.033 Uiso 1 1 calc R . .
C15 C 0.81627(14) 0.49898(15) 0.67144(12) 0.0283(4) Uani 1 1 d DU . .
H15 H 0.8721 0.5331 0.6760 0.034 Uiso 1 1 calc R . .
C16 C 0.75855(13) 0.49652(15) 0.72643(11) 0.0253(4) Uani 1 1 d DU . .
H16 H 0.7759 0.5279 0.7686 0.030 Uiso 1 1 calc R . .
C21 C 0.32247(13) 0.37121(14) 0.62382(10) 0.0203(4) Uani 1 1 d DU . .
C22 C 0.25677(13) 0.29930(15) 0.62525(10) 0.0239(4) Uani 1 1 d DU . .
H22 H 0.2746 0.2353 0.6352 0.029 Uiso 1 1 calc R . .
C23 C 0.16546(14) 0.32108(16) 0.61219(11) 0.0281(4) Uani 1 1 d DU . .
H23 H 0.1215 0.2713 0.6129 0.034 Uiso 1 1 calc R . .
C24 C 0.13672(14) 0.41386(16) 0.59812(11) 0.0275(4) Uani 1 1 d DU . .
C25 C 0.20286(14) 0.48391(16) 0.59532(12) 0.0296(5) Uani 1 1 d DU . .
H25 H 0.1848 0.5476 0.5844 0.036 Uiso 1 1 calc R . .
C26 C 0.29484(14) 0.46402(15) 0.60795(12) 0.0282(4) Uani 1 1 d DU . .
H26 H 0.3387 0.5136 0.6058 0.034 Uiso 1 1 calc R . .
C27 C 0.03667(15) 0.4381(2) 0.58750(14) 0.0420(6) Uani 1 1 d U . .
H27A H 0.0109 0.4503 0.6324 0.050 Uiso 1 1 calc R . .
H27B H 0.0045 0.3845 0.5647 0.050 Uiso 1 1 calc R . .
H27C H 0.0298 0.4953 0.5585 0.050 Uiso 1 1 calc R . .
C31 C 0.60995(15) 0.37643(15) 0.82942(10) 0.0261(4) Uani 1 1 d DU . .
C32 C 0.54223(19) 0.30718(17) 0.83054(13) 0.0401(6) Uani 1 1 d DU . .
H32 H 0.4932 0.3088 0.7966 0.048 Uiso 1 1 calc R . .
C33 C 0.5449(2) 0.2355(2) 0.88041(15) 0.0552(8) Uani 1 1 d DU . .
H33 H 0.4982 0.1885 0.8802 0.066 Uiso 1 1 calc R . .
C34 C 0.6152(2) 0.2327(2) 0.92985(14) 0.0543(8) Uani 1 1 d DU . .
H34 H 0.6172 0.1836 0.9638 0.065 Uiso 1 1 calc R . .
C35 C 0.6825(2) 0.3007(2) 0.93026(12) 0.0472(7) Uani 1 1 d DU . .
H35 H 0.7306 0.2989 0.9649 0.057 Uiso 1 1 calc R . .
C36 C 0.68072(16) 0.37282(18) 0.87985(12) 0.0352(5) Uani 1 1 d DU . .
H36 H 0.7279 0.4192 0.8802 0.042 Uiso 1 1 calc R . .
C41 C 0.46468(14) 0.52928(13) 0.81573(10) 0.0231(4) Uani 1 1 d DU . .
C42 C 0.48294(16) 0.54293(15) 0.88644(11) 0.0295(5) Uani 1 1 d DU . .
H42 H 0.5443 0.5421 0.9044 0.035 Uiso 1 1 calc R . .
C43 C 0.41302(18) 0.55769(17) 0.93115(12) 0.0372(6) Uani 1 1 d DU . .
H43 H 0.4269 0.5674 0.9791 0.045 Uiso 1 1 calc R . .
C44 C 0.32311(18) 0.55830(17) 0.90584(13) 0.0391(6) Uani 1 1 d DU . .
H44 H 0.2753 0.5676 0.9364 0.047 Uiso 1 1 calc R . .
C45 C 0.30318(16) 0.54529(17) 0.83588(14) 0.0376(5) Uani 1 1 d DU . .
H45 H 0.2416 0.5456 0.8184 0.045 Uiso 1 1 calc R . .
C46 C 0.37342(15) 0.53169(15) 0.79105(12) 0.0291(4) Uani 1 1 d DU . .
H46 H 0.3592 0.5239 0.7430 0.035 Uiso 1 1 calc R . .
S S 0.50186(4) 0.09098(4) 0.68389(3) 0.02711(11) Uani 1 1 d . . .
O2 O 0.50464(12) 0.00301(11) 0.72247(9) 0.0404(4) Uani 1 1 d . . .
O3 O 0.42097(11) 0.14832(11) 0.69098(10) 0.0395(4) Uani 1 1 d . . .
O4 O 0.58500(11) 0.14606(11) 0.68572(10) 0.0382(4) Uani 1 1 d . . .
C99 C 0.4904(2) 0.05167(18) 0.59509(14) 0.0470(7) Uani 1 1 d . . .
F1 F 0.47975(17) 0.12686(13) 0.55258(9) 0.0793(7) Uani 1 1 d . . .
F2 F 0.41854(14) -0.00567(12) 0.58398(10) 0.0684(5) Uani 1 1 d . . .
F3 F 0.56390(15) 0.00430(12) 0.57674(10) 0.0707(6) Uani 1 1 d . . .
C95 C 0.2468(2) 0.8555(2) 0.46754(18) 0.0657(9) Uani 1 1 d U . .
H95A H 0.2188 0.8899 0.4278 0.079 Uiso 1 1 calc R . .
H95B H 0.2966 0.8155 0.4521 0.079 Uiso 1 1 calc R . .
H95C H 0.2709 0.9016 0.5019 0.079 Uiso 1 1 calc R . .
C96 C 0.1716(2) 0.7893(3) 0.50151(16) 0.0634(9) Uani 1 1 d U . .
H96A H 0.1208 0.8302 0.5157 0.076 Uiso 1 1 calc R . .
H96B H 0.1466 0.7442 0.4660 0.076 Uiso 1 1 calc R . .
C97 C 0.2180(3) 0.7929(2) 0.61886(17) 0.0661(9) Uani 1 1 d U . .
H97A H 0.1638 0.8330 0.6262 0.079 Uiso 1 1 calc R . .
H97B H 0.2711 0.8356 0.6146 0.079 Uiso 1 1 calc R . .
C98 C 0.2340(2) 0.7303(2) 0.67696(15) 0.0604(8) Uani 1 1 d U . .
H98A H 0.2440 0.7684 0.7191 0.072 Uiso 1 1 calc R . .
H98B H 0.2880 0.6911 0.6698 0.072 Uiso 1 1 calc R . .
H98C H 0.1809 0.6888 0.6816 0.072 Uiso 1 1 calc R . .
O5 O 0.20358(16) 0.73889(15) 0.55678(12) 0.0641(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
Pd C3 2.0009(19) . y
Pd N4 2.0635(17) . y
Pd O1 2.0720(13) . y
Pd N3 2.1632(16) . y
O1 C1 1.264(2) . y
N1 C1 1.342(2) . y
N1 C12 1.437(2) . y
N2 C1 1.349(2) . y
N2 C21 1.420(2) . y
N3 C6 1.475(3) . y
N3 C7 1.481(3) . y
N3 C4 1.484(3) . y
N4 C9 1.487(3) . y
N4 C5 1.493(3) . y
N4 C8 1.494(3) . y
C2 C3 1.342(3) . y
C2 C31 1.495(3) . y
C2 C11 1.509(3) . y
C3 C41 1.480(3) . y
C4 C5 1.517(3) . y
C11 C12 1.399(3) . ?
C11 C16 1.400(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.393(3) . ?
C14 C15 1.382(3) . ?
C15 C16 1.394(3) . ?
C21 C26 1.391(3) . ?
C21 C22 1.396(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.388(3) . ?
C24 C25 1.383(3) . ?
C24 C27 1.512(3) . ?
C25 C26 1.389(3) . ?
C31 C32 1.390(3) . ?
C31 C36 1.392(3) . ?
C32 C33 1.392(3) . ?
C33 C34 1.373(4) . ?
C34 C35 1.372(4) . ?
C35 C36 1.404(3) . ?
C41 C42 1.395(3) . ?
C41 C46 1.401(3) . ?
C42 C43 1.391(3) . ?
C43 C44 1.386(4) . ?
C44 C45 1.383(4) . ?
C45 C46 1.394(3) . ?
S O2 1.4396(16) . ?
S O4 1.4433(17) . ?
S O3 1.4459(17) . ?
S C99 1.805(3) . ?
C99 F3 1.330(3) . ?
C99 F2 1.335(3) . ?
C99 F1 1.340(3) . ?
C95 C96 1.608(5) . ?
C96 O5 1.346(4) . ?
C97 O5 1.426(4) . ?
C97 C98 1.435(4) . ?
