#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062751.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_4062751
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0496131
_journal_year                    2004
_chemical_formula_sum            'C45 H50 F3 N3 O5 Pd S'
_chemical_formula_weight         908.34
_space_group_IT_number           110
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.0575(14)
_cell_length_b                   31.0575(14)
_cell_length_c                   18.4842(12)
_cell_measurement_temperature    133(2)
_cell_volume                     17829.3(16)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.354
_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_database_code               4062751
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z+1/2'
'-x+1/2, y+1/2, z'
'-y, -x+1/2, z+3/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1'
'-x+1, y+1, z+1/2'
'-y+1/2, -x+1, z+5/4'
'y+1, x+1/2, z+3/4'
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 0.134754(6) 0.092491(6) 0.382181(15) 0.02567(6) Uani 1 1 d . . .
O1 O 0.00943(10) 0.16797(8) 0.50314(15) 0.0560(7) Uani 1 1 d . . .
H01 H -0.0046 0.1891 0.5192 0.067 Uiso 1 1 calc R . .
N2 N 0.06928(7) 0.09797(7) 0.37195(15) 0.0257(5) Uani 1 1 d U . .
N3 N 0.15772(8) 0.11313(8) 0.21639(16) 0.0325(6) Uani 1 1 d U . .
N4 N 0.22991(8) 0.08857(8) 0.42829(16) 0.0361(6) Uani 1 1 d U . .
C1 C 0.12676(10) 0.03813(10) 0.51916(18) 0.0341(7) Uani 1 1 d U . .
H1 H 0.1538 0.0231 0.5043 0.041 Uiso 1 1 calc R . .
C2 C 0.12040(10) 0.08489(9) 0.48877(17) 0.0274(6) Uani 1 1 d U . .
H2 H 0.1372 0.1059 0.5185 0.033 Uiso 1 1 calc R . .
C3 C 0.07103(9) 0.09226(9) 0.50042(16) 0.0258(6) Uani 1 1 d U . .
H3 H 0.0662 0.1169 0.5343 0.031 Uiso 1 1 calc R . .
C4 C 0.05625(11) 0.04890(10) 0.53670(18) 0.0350(7) Uani 1 1 d U . .
H4 H 0.0246 0.0429 0.5363 0.042 Uiso 1 1 calc R . .
C5 C 0.07804(11) 0.04886(10) 0.61025(18) 0.0363(7) Uani 1 1 d U . .
H5 H 0.0643 0.0528 0.6556 0.044 Uiso 1 1 calc R . .
C6 C 0.11934(12) 0.04239(10) 0.59983(18) 0.0365(7) Uani 1 1 d U . .
H6 H 0.1408 0.0407 0.6364 0.044 Uiso 1 1 calc R . .
C7 C 0.08476(11) 0.01653(10) 0.49711(19) 0.0388(8) Uani 1 1 d U . .
H7A H 0.0820 -0.0131 0.5164 0.047 Uiso 1 1 calc R . .
H7B H 0.0801 0.0166 0.4441 0.047 Uiso 1 1 calc R . .
C11 C -0.00001(10) 0.10620(10) 0.43340(18) 0.0344(7) Uani 1 1 d DU . .
C12 C -0.01799(12) 0.13910(12) 0.4739(2) 0.0455(9) Uani 1 1 d DU . .
C13 C -0.06322(15) 0.14109(16) 0.4812(2) 0.0661(13) Uani 1 1 d DU . .
H13 H -0.0762 0.1632 0.5093 0.079 Uiso 1 1 calc R . .
C14 C -0.08865(13) 0.11028(19) 0.4468(3) 0.0736(15) Uani 1 1 d DU . .
H14 H -0.1190 0.1114 0.4525 0.088 Uiso 1 1 calc R . .
C15 C -0.07110(12) 0.07882(14) 0.4053(3) 0.0594(12) Uani 1 1 d DU . .
H15 H -0.0889 0.0586 0.3808 0.071 Uiso 1 1 calc R . .
C16 C -0.02720(10) 0.07681(11) 0.3997(2) 0.0455(10) Uani 1 1 d DU . .
H16 H -0.0148 0.0544 0.3715 0.055 Uiso 1 1 calc R . .
C20 C 0.04765(10) 0.09990(9) 0.43057(17) 0.0258(6) Uani 1 1 d U . .
C21 C 0.05047(9) 0.10314(10) 0.30103(18) 0.0284(6) Uani 1 1 d DU . .
C22 C 0.04715(10) 0.06638(11) 0.25703(18) 0.0362(7) Uani 1 1 d DU . .
C23 C 0.03081(13) 0.07134(13) 0.1883(2) 0.0508(10) Uani 1 1 d DU . .
H23 H 0.0278 0.0468 0.1581 0.061 Uiso 1 1 calc R . .
C24 C 0.01871(13) 0.11112(13) 0.1624(2) 0.0554(10) Uani 1 1 d DU . .
H24 H 0.0073 0.1139 0.1150 0.066 Uiso 1 1 calc R . .
C25 C 0.02329(12) 0.14702(13) 0.2064(2) 0.0484(9) Uani 1 1 d DU . .
H25 H 0.0152 0.1745 0.1882 0.058 Uiso 1 1 calc R . .
C26 C 0.03943(10) 0.14391(11) 0.27630(19) 0.0355(7) Uani 1 1 d DU . .
C27 C 0.06174(13) 0.02324(11) 0.2838(2) 0.0468(9) Uani 1 1 d U . .
H27A H 0.0559 0.0014 0.2468 0.056 Uiso 1 1 calc R . .
H27B H 0.0462 0.0160 0.3283 0.056 Uiso 1 1 calc R . .
H27C H 0.0927 0.0241 0.2937 0.056 Uiso 1 1 calc R . .
C28 C 0.04591(12) 0.18360(11) 0.3222(2) 0.0457(9) Uani 1 1 d U . .
H28A H 0.0379 0.2092 0.2944 0.055 Uiso 1 1 calc R . .
H28B H 0.0762 0.1856 0.3366 0.055 Uiso 1 1 calc R . .
H28C H 0.0278 0.1817 0.3655 0.055 Uiso 1 1 calc R . .
C30 C 0.14871(10) 0.10400(10) 0.2743(2) 0.0337(7) Uani 1 1 d U . .
C31 C 0.16862(9) 0.12605(9) 0.14571(17) 0.0314(7) Uani 1 1 d DU . .
C32 C 0.15890(10) 0.16820(10) 0.1247(2) 0.0400(7) Uani 1 1 d DU . .
C33 C 0.17102(12) 0.17993(12) 0.0558(2) 0.0479(9) Uani 1 1 d DU . .
H33 H 0.1653 0.2084 0.0395 0.057 Uiso 1 1 calc R . .
C34 C 0.19126(11) 0.15144(13) 0.0098(2) 0.0484(9) Uani 1 1 d DU . .
H34 H 0.1993 0.1605 -0.0374 0.058 Uiso 1 1 calc R . .
C35 C 0.19989(11) 0.10970(13) 0.0319(2) 0.0445(8) Uani 1 1 d DU . .
H35 H 0.2137 0.0903 -0.0004 0.053 Uiso 1 1 calc R . .
C36 C 0.18858(10) 0.09594(11) 0.10059(18) 0.0353(7) Uani 1 1 d DU . .
C37 C 0.13676(16) 0.19895(13) 0.1755(3) 0.0626(12) Uani 1 1 d U . .
H37A H 0.1303 0.2259 0.1500 0.075 Uiso 1 1 calc R . .
H37B H 0.1556 0.2050 0.2168 0.075 Uiso 1 1 calc R . .
H37C H 0.1099 0.1860 0.1929 0.075 Uiso 1 1 calc R . .
C38 C 0.19678(13) 0.05105(11) 0.1263(3) 0.0569(10) Uani 1 1 d U . .
H38A H 0.2098 0.0342 0.0871 0.068 Uiso 1 1 calc R . .
H38B H 0.1695 0.0377 0.1407 0.068 Uiso 1 1 calc R . .
H38C H 0.2164 0.0518 0.1678 0.068 Uiso 1 1 calc R . .
C40 C 0.19466(10) 0.08890(10) 0.40994(19) 0.0330(7) Uani 1 1 d U . .
C41 C 0.27313(10) 0.08872(10) 0.44915(18) 0.0336(7) Uani 1 1 d DU . .
C42 C 0.28364(10) 0.07620(11) 0.5187(2) 0.0404(8) Uani 1 1 d DU . .
C43 C 0.32662(11) 0.07846(13) 0.5383(2) 0.0459(9) Uani 1 1 d DU . .
H43 H 0.3351 0.0697 0.5854 0.055 Uiso 1 1 calc R . .
C44 C 0.35731(11) 0.09327(12) 0.4905(2) 0.0486(10) Uani 1 1 d DU . .
H44 H 0.3866 0.0952 0.5052 0.058 Uiso 1 1 calc R . .
C45 C 0.34572(11) 0.10531(12) 0.4216(2) 0.0452(9) Uani 1 1 d DU . .
H45 H 0.3672 0.1151 0.3889 0.054 Uiso 1 1 calc R . .
C46 C 0.30305(10) 0.10335(11) 0.39880(19) 0.0387(8) Uani 1 1 d DU . .
C47 C 0.24946(12) 0.06032(14) 0.5700(2) 0.0556(10) Uani 1 1 d U . .
H47A H 0.2280 0.0830 0.5775 0.067 Uiso 1 1 calc R . .
H47B H 0.2627 0.0528 0.6164 0.067 Uiso 1 1 calc R . .
H47C H 0.2354 0.0348 0.5495 0.067 Uiso 1 1 calc R . .
C48 C 0.28949(12) 0.11631(15) 0.3232(2) 0.0528(10) Uani 1 1 d U . .
H48A H 0.3148 0.1259 0.2959 0.063 Uiso 1 1 calc R . .
H48B H 0.2685 0.1398 0.3261 0.063 Uiso 1 1 calc R . .
H48C H 0.2764 0.0916 0.2987 0.063 Uiso 1 1 calc R . .
S S -0.23255(5) 0.01935(6) 0.34530(9) 0.0435(5) Uani 0.755(6) 1 d PDU A 1
O2 O -0.27412(10) 0.03936(13) 0.3252(2) 0.0634(13) Uani 0.755(6) 1 d PD A 1
O3 O -0.2221(3) 0.0214(3) 0.4192(3) 0.106(3) Uani 0.755(6) 1 d PDU A 1
O4 O -0.22425(15) -0.01911(12) 0.3031(2) 0.0631(13) Uani 0.755(6) 1 d PD A 1
C99 C -0.19654(17) 0.0581(2) 0.3066(3) 0.0603(16) Uani 0.755(6) 1 d PDU A 1
F1 F -0.19845(15) 0.09624(11) 0.3398(2) 0.0700(12) Uani 0.755(6) 1 d PD A 1
F2 F -0.20181(15) 0.06414(16) 0.23704(18) 0.0780(13) Uani 0.755(6) 1 d PDU A 1
F3 F -0.15536(10) 0.04375(19) 0.3132(3) 0.118(2) Uani 0.755(6) 1 d PD A 1
S' S -0.2339(3) 0.0344(3) 0.3572(6) 0.099(3) Uiso 0.245(6) 1 d PDU A 2
O1' O -0.2260(6) 0.0151(7) 0.4262(9) 0.050(5) Uiso 0.245(6) 1 d PDU A 2
O2' O -0.2568(7) 0.0728(6) 0.3574(13) 0.156(10) Uiso 0.245(6) 1 d PD A 2
O3' O -0.2513(5) -0.0050(5) 0.3194(8) 0.078(5) Uiso 0.245(6) 1 d PD A 2
C99' C -0.1870(6) 0.0450(6) 0.3081(11) 0.120(10) Uiso 0.245(6) 1 d PDU A 2
F1' F -0.1644(5) 0.0095(6) 0.3221(10) 0.129(6) Uiso 0.245(6) 1 d PD A 2
F2' F -0.1925(8) 0.0447(8) 0.2368(11) 0.150(10) Uiso 0.245(6) 1 d PDU A 2
F3' F -0.1735(7) 0.0830(6) 0.3327(12) 0.132(7) Uiso 0.245(6) 1 d PD A 2
C95 C 0.17650(17) 0.21105(15) 0.3889(4) 0.0825(14) Uani 1 1 d U . .
H95A H 0.1494 0.2073 0.4152 0.099 Uiso 1 1 calc R . .
H95B H 0.1805 0.1870 0.3553 0.099 Uiso 1 1 calc R . .
H95C H 0.1756 0.2381 0.3617 0.099 Uiso 1 1 calc R . .
C96 C 0.21309(18) 0.2122(2) 0.4415(3) 0.0907(18) Uani 1 1 d U . .
H96A H 0.2088 0.2360 0.4764 0.109 Uiso 1 1 calc R . .
H96B H 0.2143 0.1849 0.4689 0.109 Uiso 1 1 calc R . .
C97 C 0.2876(2) 0.2167(2) 0.4568(4) 0.123(3) Uani 1 1 d U . .
H97A H 0.2910 0.1876 0.4777 0.147 Uiso 1 1 calc R . .
H97B H 0.2835 0.2377 0.4965 0.147 Uiso 1 1 calc R . .
C98 C 0.3280(2) 0.2294(3) 0.4077(5) 0.157(4) Uani 1 1 d U . .
H98A H 0.3541 0.2294 0.4373 0.188 Uiso 1 1 calc R . .
H98B H 0.3235 0.2581 0.3872 0.188 Uiso 1 1 calc R . .
H98C H 0.3310 0.2084 0.3685 0.188 Uiso 1 1 calc R . .
O99 O 0.25112(13) 0.21822(13) 0.4043(2) 0.1043(14) 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 C40 1.933(3) . y
Pd C2 2.034(3) . y
Pd N2 2.049(2) . y
Pd C30 2.072(4) . y
O1 C12 1.350(5) . y
N2 C20 1.276(4) . y
N2 C21 1.444(4) . y
N3 C30 1.141(4) . y
N3 C31 1.408(4) . y
N4 C40 1.146(4) . y
N4 C41 1.397(4) . y
C1 C6 1.515(5) . y
C1 C7 1.523(5) . y
C1 C2 1.570(4) . y
C2 C3 1.565(4) . y
C3 C20 1.500(4) . y
C3 C4 1.573(4) . y
C4 C5 1.519(5) . y
C4 C7 1.527(5) . y
C5 C6 1.313(5) . y
C11 C12 1.385(5) . ?
C11 C16 1.391(5) . ?
C11 C20 1.494(4) . ?
C12 C13 1.412(6) . ?
C13 C14 1.395(8) . ?
C14 C15 1.356(7) . ?
C15 C16 1.369(5) . ?
C21 C26 1.389(4) . ?
C21 C22 1.405(4) . ?
C22 C23 1.376(5) . ?
C22 C27 1.498(5) . ?
C23 C24 1.377(5) . ?
C24 C25 1.387(6) . ?
C25 C26 1.390(5) . ?
C26 C28 1.510(5) . ?
C31 C32 1.398(4) . ?
C31 C36 1.398(4) . ?
C32 C33 1.377(5) . ?
C32 C37 1.506(5) . ?
C33 C34 1.379(5) . ?
C34 C35 1.386(5) . ?
C35 C36 1.385(5) . ?
C36 C38 1.495(5) . ?
C41 C42 1.382(5) . ?
C41 C46 1.391(4) . ?
C42 C43 1.385(5) . ?
C42 C47 1.507(5) . ?
C43 C44 1.379(5) . ?
C44 C45 1.375(5) . ?
C45 C46 1.392(4) . ?
C46 C48 1.514(5) . ?
S O3 1.405(6) . ?
S O4 1.450(4) . ?
S O2 1.480(4) . ?
S C99 1.792(6) . ?
C99 F2 1.309(6) . ?
C99 F1 1.336(7) . ?
C99 F3 1.360(7) . ?
S' O2' 1.388(13) . ?
S' O1' 1.431(12) . ?
S' O3' 1.510(12) . ?
S' C99' 1.746(16) . ?
C99' F2' 1.329(14) . ?
C99' F1' 1.332(14) . ?
C99' F3' 1.335(14) . ?
C95 C96 1.496(8) . ?
C96 O99 1.379(6) . ?
C97 O99 1.493(8) . ?
C97 C98 1.596(10) . ?
