#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:36:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178523 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062724.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_4062724
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049580p
_journal_year                    2004
_chemical_formula_sum            'C35 H33 Cl3 F3 N5 O3 Pd S'
_chemical_formula_weight         873.47
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.358(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4435(12)
_cell_length_b                   17.2646(12)
_cell_length_c                   23.0688(12)
_cell_measurement_temperature    133(2)
_cell_volume                     7391.2(8)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.570
_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 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4062724
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.500157(7) 0.284715(8) 0.380682(6) 0.02248(5) Uani 1 1 d . . .
N11 N 0.49347(7) 0.40087(9) 0.36674(7) 0.0239(3) Uani 1 1 d DU . .
C12 C 0.53621(9) 0.43022(10) 0.33497(8) 0.0243(4) Uani 1 1 d DU . .
C13 C 0.53935(10) 0.50882(11) 0.32445(9) 0.0296(4) Uani 1 1 d DU . .
H13 H 0.5708 0.5282 0.3033 0.036 Uiso 1 1 calc R . .
C14 C 0.49649(11) 0.55888(11) 0.34493(10) 0.0345(5) Uani 1 1 d DU . .
H14 H 0.4972 0.6129 0.3373 0.041 Uiso 1 1 calc R . .
C15 C 0.45243(11) 0.52917(11) 0.37669(10) 0.0356(5) Uani 1 1 d DU . .
H15 H 0.4223 0.5625 0.3911 0.043 Uiso 1 1 calc R . .
C16 C 0.45284(10) 0.45069(11) 0.38712(9) 0.0307(4) Uani 1 1 d DU . .
H16 H 0.4231 0.4308 0.4097 0.037 Uiso 1 1 calc R . .
N21 N 0.56723(8) 0.29798(8) 0.32471(7) 0.0256(3) Uani 1 1 d DU . .
C22 C 0.57758(9) 0.37254(10) 0.31155(8) 0.0247(4) Uani 1 1 d DU . .
C23 C 0.62306(10) 0.39243(12) 0.27787(9) 0.0311(4) Uani 1 1 d DU . .
H23 H 0.6301 0.4452 0.2693 0.037 Uiso 1 1 calc R . .
C24 C 0.65831(11) 0.33368(13) 0.25680(10) 0.0367(5) Uani 1 1 d DU . .
H24 H 0.6898 0.3459 0.2335 0.044 Uiso 1 1 calc R . .
C25 C 0.64745(11) 0.25804(13) 0.26976(10) 0.0373(5) Uani 1 1 d DU . .
H25 H 0.6709 0.2173 0.2554 0.045 Uiso 1 1 calc R . .
C26 C 0.60193(11) 0.24209(11) 0.30394(9) 0.0312(4) Uani 1 1 d DU . .
H26 H 0.5948 0.1896 0.3132 0.037 Uiso 1 1 calc R . .
N31 N 0.51492(8) 0.16852(9) 0.39428(7) 0.0260(3) Uani 1 1 d DU . .
C32 C 0.57859(10) 0.14083(11) 0.42935(9) 0.0308(4) Uani 1 1 d DU . .
H32 H 0.6145 0.1768 0.4502 0.037 Uiso 1 1 calc R . .
C33 C 0.59405(11) 0.06319(11) 0.43633(9) 0.0328(4) Uani 1 1 d DU . .
H33 H 0.6399 0.0468 0.4614 0.039 Uiso 1 1 calc R . .
C34 C 0.54346(11) 0.00848(11) 0.40714(9) 0.0306(4) Uani 1 1 d DU . .
C35 C 0.47819(11) 0.03777(11) 0.37077(10) 0.0345(5) Uani 1 1 d DU . .
H35 H 0.4418 0.0030 0.3490 0.041 Uiso 1 1 calc R . .
C36 C 0.46545(11) 0.11634(11) 0.36571(10) 0.0328(4) Uani 1 1 d DU . .
H36 H 0.4199 0.1342 0.3410 0.039 Uiso 1 1 calc R . .
C37 C 0.55588(12) -0.07859(12) 0.41509(11) 0.0401(5) Uani 1 1 d U . .
C38 C 0.5419(2) -0.11733(17) 0.35282(16) 0.0913(12) Uani 1 1 d U . .
H38A H 0.4914 -0.1102 0.3292 0.110 Uiso 1 1 calc R . .
H38B H 0.5526 -0.1728 0.3583 0.110 Uiso 1 1 calc R . .
H38C H 0.5730 -0.0938 0.3312 0.110 Uiso 1 1 calc R . .
C39 C 0.63334(16) -0.09809(16) 0.4494(2) 0.0964(13) Uani 1 1 d U . .
H39A H 0.6654 -0.0754 0.4283 0.116 Uiso 1 1 calc R . .
H39B H 0.6395 -0.1545 0.4514 0.116 Uiso 1 1 calc R . .
H39C H 0.6452 -0.0770 0.4906 0.116 Uiso 1 1 calc R . .
N40 N 0.52691(9) 0.33252(10) 0.52217(8) 0.0342(4) Uani 1 1 d U . .
C40 C 0.50544(18) -0.11056(15) 0.44816(18) 0.0860(12) Uani 1 1 d U . .
H40A H 0.5164 -0.0867 0.4884 0.103 Uiso 1 1 calc R . .
H40B H 0.5117 -0.1668 0.4526 0.103 Uiso 1 1 calc R . .
H40C H 0.4555 -0.0989 0.4249 0.103 Uiso 1 1 calc R . .
C41 C 0.43346(10) 0.28563(10) 0.43143(9) 0.0255(4) Uani 1 1 d DU . .
C42 C 0.45397(10) 0.31283(11) 0.49096(9) 0.0286(4) Uani 1 1 d DU . .
C43 C 0.40331(11) 0.32355(11) 0.52277(10) 0.0338(4) Uani 1 1 d DU . .
H43 H 0.4184 0.3425 0.5633 0.041 Uiso 1 1 calc R . .
C44 C 0.33145(11) 0.30658(12) 0.49509(11) 0.0364(5) Uani 1 1 d DU . .
H44 H 0.2969 0.3145 0.5162 0.044 Uiso 1 1 calc R . .
C45 C 0.31022(11) 0.27797(12) 0.43639(10) 0.0352(5) Uani 1 1 d DU . .
H45 H 0.2610 0.2659 0.4173 0.042 Uiso 1 1 calc R . .
C46 C 0.36072(11) 0.26684(11) 0.40513(10) 0.0302(4) Uani 1 1 d DU . .
H46 H 0.3455 0.2461 0.3652 0.036 Uiso 1 1 calc R . .
N50 N 0.63895(9) 0.31322(10) 0.49853(8) 0.0353(4) Uani 1 1 d U . .
C50 C 0.57983(11) 0.32506(11) 0.50540(9) 0.0315(4) Uani 1 1 d U . .
C51 C 0.67751(10) 0.36154(12) 0.46889(9) 0.0348(4) Uani 1 1 d DU . .
C52 C 0.72594(11) 0.32543(15) 0.44398(10) 0.0435(5) Uani 1 1 d DU . .
H52 H 0.7319 0.2708 0.4465 0.052 Uiso 1 1 calc R . .
C53 C 0.76538(12) 0.36962(18) 0.41549(12) 0.0568(7) Uani 1 1 d DU . .
H53 H 0.7988 0.3449 0.3987 0.068 Uiso 1 1 calc R . .
C54 C 0.75729(12) 0.44898(19) 0.41085(13) 0.0622(8) Uani 1 1 d DU . .
C55 C 0.70890(12) 0.48436(15) 0.43576(12) 0.0528(6) Uani 1 1 d DU . .
H55 H 0.7029 0.5390 0.4329 0.063 Uiso 1 1 calc R . .
C56 C 0.66910(11) 0.44090(13) 0.46479(10) 0.0406(5) Uani 1 1 d DU . .
H56 H 0.6360 0.4657 0.4819 0.049 Uiso 1 1 calc R . .
C57 C 0.80096(16) 0.4972(2) 0.37931(19) 0.1067(15) Uani 1 1 d U . .
H57A H 0.8525 0.4885 0.3991 0.128 Uiso 1 1 calc R . .
H57B H 0.7898 0.5521 0.3820 0.128 Uiso 1 1 calc R . .
H57C H 0.7888 0.4819 0.3365 0.128 Uiso 1 1 calc R . .
C99 C 0.76294(11) 0.46056(12) 0.68157(10) 0.0376(5) Uani 1 1 d . . .
H99 H 0.7361 0.4487 0.7114 0.045 Uiso 1 1 calc R . .
Cl1 Cl 0.85596(3) 0.46185(3) 0.72024(3) 0.05011(15) Uani 1 1 d . . .
Cl2 Cl 0.73537(3) 0.55177(3) 0.64897(3) 0.05459(17) Uani 1 1 d . . .
Cl3 Cl 0.74314(3) 0.38876(3) 0.62509(3) 0.04771(14) Uani 1 1 d . . .
S S 0.18107(3) 0.15271(3) 0.29025(3) 0.04090(14) Uani 1 1 d . . .
O1 O 0.15014(8) 0.08569(8) 0.25435(7) 0.0408(4) Uani 1 1 d . . .
O2 O 0.25576(8) 0.16490(10) 0.29392(8) 0.0538(5) Uani 1 1 d . . .
O3 O 0.16314(10) 0.16089(11) 0.34581(8) 0.0632(5) Uani 1 1 d . . .
C98 C 0.13528(16) 0.23306(15) 0.24397(15) 0.0588(7) Uani 1 1 d . . .
F1 F 0.16091(11) 0.30076(9) 0.26945(11) 0.0913(6) Uani 1 1 d . . .
F2 F 0.06558(9) 0.23197(10) 0.23656(10) 0.0819(6) Uani 1 1 d . . .
F3 F 0.14459(11) 0.23224(10) 0.18890(9) 0.0823(5) 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 C41 1.9897(18) . y
Pd N11 2.0289(15) . y
Pd N31 2.0375(15) . y
Pd N21 2.1035(16) . y
N11 C16 1.344(2) . y
N11 C12 1.359(2) . y
C12 C13 1.383(2) . ?
C12 C22 1.480(2) . ?
C13 C14 1.378(3) . ?
C14 C15 1.381(3) . ?
C15 C16 1.376(3) . ?
N21 C26 1.345(2) . y
N21 C22 1.351(2) . y
C22 C23 1.383(2) . ?
C23 C24 1.391(3) . ?
C24 C25 1.370(3) . ?
C25 C26 1.377(3) . ?
N31 C36 1.339(2) . y
N31 C32 1.348(2) . y
C32 C33 1.373(3) . ?
C33 C34 1.385(3) . ?
C34 C35 1.391(3) . ?
C34 C37 1.525(3) . ?
C35 C36 1.378(3) . ?
C37 C40 1.515(3) . ?
C37 C39 1.515(4) . ?
C37 C38 1.534(4) . ?
N40 C50 1.209(3) . y
N40 C42 1.427(2) . y
C41 C42 1.392(3) . ?
C41 C46 1.401(3) . ?
C42 C43 1.405(3) . ?
C43 C44 1.383(3) . ?
C44 C45 1.384(3) . ?
C45 C46 1.394(3) . ?
N50 C50 1.223(3) . y
N50 C51 1.425(3) . y
C51 C56 1.380(3) . ?
C51 C52 1.389(3) . ?
C52 C53 1.380(3) . ?
C53 C54 1.380(4) . ?
C54 C55 1.383(4) . ?
C54 C57 1.520(4) . ?
C55 C56 1.385(3) . ?
C99 Cl3 1.756(2) . ?
C99 Cl2 1.758(2) . ?
C99 Cl1 1.762(2) . ?
S O3 1.4321(17) . ?
S O2 1.4447(16) . ?
S O1 1.4454(15) . ?
S C98 1.814(3) . ?
C98 F2 1.314(3) . ?
C98 F3 1.336(3) . ?
C98 F1 1.336(3) . ?
