#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:10:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178495 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/06/4060692.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_4060692
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C44 H44 N3 O8 Pd, C F3 O3 S'
_chemical_formula_sum            'C45 H44 F3 N3 O11 Pd S'
_chemical_formula_weight         998.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.09(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.146(3)
_cell_length_b                   19.410(4)
_cell_length_c                   17.854(3)
_cell_measurement_temperature    150
_cell_volume                     4549.1(16)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.458
_refine_diff_density_rms         0.109
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060692
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd Uani 0.18973(6) 0.04805(4) 0.26911(4) 1.000 0.0258(2) . .
O1 O Uani 0.2989(6) 0.0567(4) 0.4553(4) 1.000 0.050(3) . .
O2 O Uani 0.3824(6) -0.0164(4) 0.3834(4) 1.000 0.051(3) . .
O3 O Uani 0.5005(6) 0.1164(4) 0.4109(4) 1.000 0.047(3) . .
O4 O Uani 0.4878(6) 0.2201(4) 0.3554(4) 1.000 0.043(3) . .
O5 O Uani 0.2227(6) 0.1787(4) 0.1495(4) 1.000 0.054(3) . .
O6 O Uani 0.2176(6) 0.2291(4) 0.2618(5) 1.000 0.049(3) . .
O7 O Uani 0.4672(8) 0.1980(5) 0.0630(5) 1.000 0.086(5) . .
O8 O Uani 0.3818(6) 0.2793(4) 0.1257(4) 1.000 0.054(3) . .
N1 N Uani 0.2591(6) -0.0038(4) 0.1835(4) 1.000 0.024(3) . .
N2 N Uani 0.0588(6) 0.0059(4) 0.2107(4) 1.000 0.027(3) . .
N3 N Uani 0.0708(7) 0.1186(5) 0.3911(5) 1.000 0.041(3) . .
C1 C Uani 0.2809(8) -0.0994(5) 0.0300(6) 1.000 0.032(4) . .
C2 C Uani 0.2571(8) -0.1377(5) -0.0359(5) 1.000 0.033(4) . .
C3 C Uani 0.1608(8) -0.1469(5) -0.0634(6) 1.000 0.036(4) . .
C4 C Uani -0.0265(8) -0.1270(5) -0.0473(6) 1.000 0.037(4) . .
C5 C Uani -0.0990(9) -0.1012(5) -0.0026(7) 1.000 0.044(4) . .
C6 C Uani -0.0731(8) -0.0670(5) 0.0664(6) 1.000 0.037(4) . .
C7 C Uani 0.0776(7) -0.1207(5) -0.0250(6) 1.000 0.028(4) . .
C8 C Uani 0.1024(7) -0.0853(5) 0.0407(5) 1.000 0.021(3) . .
C9 C Uani 0.2027(7) -0.0730(4) 0.0693(5) 1.000 0.022(3) . .
C10 C Uani 0.0266(7) -0.0598(5) 0.0876(5) 1.000 0.029(3) . .
C11 C Uani 0.1941(7) -0.0316(4) 0.1372(5) 1.000 0.024(3) . .
C12 C Uani 0.0847(7) -0.0250(5) 0.1517(6) 1.000 0.026(3) . .
C13 C Uani 0.4087(8) 0.0291(5) 0.1190(5) 1.000 0.031(4) . .
C14 C Uani 0.5064(8) 0.0154(6) 0.0993(6) 1.000 0.044(4) . .
C15 C Uani 0.5612(8) -0.0392(7) 0.1278(6) 1.000 0.047(4) . .
C16 C Uani 0.6666(8) -0.0549(8) 0.1040(7) 1.000 0.073(6) . .
C17 C Uani 0.5159(8) -0.0794(6) 0.1800(7) 1.000 0.050(5) . .
C18 C Uani 0.4185(8) -0.0668(6) 0.2022(6) 1.000 0.043(4) . .
C19 C Uani 0.3644(7) -0.0132(5) 0.1702(5) 1.000 0.027(3) . .
C20 C Uani -0.0820(7) -0.0590(5) 0.2579(6) 1.000 0.039(4) . .
C21 C Uani -0.1757(7) -0.0583(6) 0.2882(6) 1.000 0.049(5) . .
C22 C Uani -0.2309(8) -0.0003(6) 0.2993(6) 1.000 0.041(4) . .
C23 C Uani -0.3307(9) -0.0032(6) 0.3375(7) 1.000 0.058(5) . .
C24 C Uani -0.1913(8) 0.0613(5) 0.2738(6) 1.000 0.037(4) . .
C25 C Uani -0.0968(7) 0.0641(5) 0.2433(5) 1.000 0.033(4) . .
C26 C Uani -0.0419(7) 0.0033(5) 0.2365(6) 1.000 0.025(3) . .
C27 C Uani 0.1180(8) 0.0937(6) 0.3464(6) 1.000 0.037(4) . .
C28 C Uani 0.3169(7) 0.0821(5) 0.3252(5) 1.000 0.024(3) . .
C29 C Uani 0.3317(8) 0.0418(6) 0.3961(6) 1.000 0.035(4) . .
C30 C Uani 0.3995(13) -0.0613(6) 0.4464(8) 1.000 0.105(7) . .
C31 C Uani 0.3780(8) 0.1334(5) 0.3083(5) 1.000 0.028(4) . .
C32 C Uani 0.4624(8) 0.1532(6) 0.3630(6) 1.000 0.031(4) . .
C33 C Uani 0.5709(9) 0.2441(7) 0.4050(7) 1.000 0.067(5) . .
C34 C Uani 0.3672(8) 0.1723(5) 0.2368(6) 1.000 0.031(4) . .
C35 C Uani 0.2635(9) 0.1922(6) 0.2088(7) 1.000 0.040(4) . .
C36 C Uani 0.1129(9) 0.2486(7) 0.2425(8) 1.000 0.072(6) . .
C37 C Uani 0.4471(9) 0.1835(6) 0.1937(6) 1.000 0.044(4) . .
C38 C Uani 0.4327(10) 0.2200(7) 0.1211(8) 1.000 0.058(5) . .
C39 C Uani 0.3616(11) 0.3128(7) 0.0534(7) 1.000 0.075(6) . .
C40 C Uani 0.5543(8) 0.1602(6) 0.2119(6) 1.000 0.045(4) . .
C41 C Uani 0.0145(9) 0.1461(6) 0.4555(6) 1.000 0.055(5) . .
C422 C Uiso 0.0638(18) 0.1107(12) 0.5238(11) 0.54(2) 0.069(9) . .
C432 C Uiso -0.0960(13) 0.1282(13) 0.4419(15) 0.54(2) 0.067(8) . .
C442 C Uiso 0.040(2) 0.2215(9) 0.4556(17) 0.54(2) 0.098(11) . .
C441 C Uiso -0.055(2) 0.2020(13) 0.4240(15) 0.46(2) 0.068(10) . .
C431 C Uiso -0.052(3) 0.0886(14) 0.4822(19) 0.46(2) 0.096(13) . .
C421 C Uiso 0.088(2) 0.1807(16) 0.5102(15) 0.46(2) 0.079(12) . .
S1 S Uani 0.8267(3) 0.2895(2) 0.2566(2) 1.000 0.0587(14) . .
F1 F Uani 0.7451(7) 0.2979(4) 0.1203(5) 1.000 0.112(4) . .
F2 F Uani 0.7960(8) 0.3928(4) 0.1636(5) 1.000 0.111(5) . .
F3 F Uani 0.9055(8) 0.3134(5) 0.1360(6) 1.000 0.130(5) . .
O9 O Uani 0.8981(7) 0.3317(4) 0.2954(5) 1.000 0.078(4) . .
O10 O Uani 0.7259(7) 0.2981(5) 0.2840(7) 1.000 0.111(5) . .
O11 O Uani 0.8511(8) 0.2200(4) 0.2438(5) 1.000 0.085(4) . .
C45 C Uani 0.8192(12) 0.3229(8) 0.1725(9) 1.000 0.081(6) . .
H3 H Uiso 0.1485(8) -0.1712(5) -0.1092(6) 1.000 0.0430 calc R
H2 H Uiso 0.3111(8) -0.1577(5) -0.0617(5) 1.000 0.0390 calc R
H6 H Uiso -0.1246(8) -0.0497(5) 0.0968(6) 1.000 0.0450 calc R
H4 H Uiso -0.0464(8) -0.1492(5) -0.0933(6) 1.000 0.0450 calc R
H5 H Uiso -0.1689(9) -0.1063(5) -0.0182(7) 1.000 0.0530 calc R
H17 H Uiso 0.5529(8) -0.1171(6) 0.2017(7) 1.000 0.0600 calc R
H18 H Uiso 0.3895(8) -0.0950(6) 0.2390(6) 1.000 0.0510 calc R
H20 H Uiso -0.0459(7) -0.1008(5) 0.2518(6) 1.000 0.0470 calc R
H21 H Uiso -0.2039(7) -0.1011(6) 0.3023(6) 1.000 0.0590 calc R
H24 H Uiso -0.2300(8) 0.1024(5) 0.2775(6) 1.000 0.0440 calc R
H13 H Uiso 0.3722(8) 0.0672(5) 0.0976(5) 1.000 0.0370 calc R
H14 H Uiso 0.5368(8) 0.0450(6) 0.0647(6) 1.000 0.0530 calc R
H1 H Uiso 0.3498(8) -0.0921(5) 0.0469(6) 1.000 0.0390 calc R
H163 H Uiso 0.7112(18) -0.065(4) 0.1484(8) 1.000 0.1100 calc R
H231 H Uiso -0.3840(15) 0.019(3) 0.306(2) 1.000 0.0880 calc R
H232 H Uiso -0.3232(18) 0.021(3) 0.386(2) 1.000 0.0880 calc R
H233 H Uiso -0.350(3) -0.0514(6) 0.346(4) 1.000 0.0880 calc R
H301 H Uiso 0.423(8) -0.106(2) 0.4292(10) 1.000 0.1570 calc R
H302 H Uiso 0.336(2) -0.067(5) 0.472(4) 1.000 0.1570 calc R
H303 H Uiso 0.451(6) -0.041(3) 0.482(3) 1.000 0.1570 calc R
H331 H Uiso 0.5463(16) 0.252(4) 0.4551(14) 1.000 0.1000 calc R
H332 H Uiso 0.598(4) 0.287(2) 0.386(3) 1.000 0.1000 calc R
H333 H Uiso 0.625(3) 0.209(2) 0.408(4) 1.000 0.1000 calc R
H361 H Uiso 0.1098(12) 0.275(4) 0.196(3) 1.000 0.1080 calc R
H362 H Uiso 0.087(2) 0.277(4) 0.283(2) 1.000 0.1080 calc R
H363 H Uiso 0.0709(15) 0.2071(7) 0.236(5) 1.000 0.1080 calc R
H391 H Uiso 0.4262(11) 0.326(4) 0.033(2) 1.000 0.1130 calc R
H392 H Uiso 0.320(6) 0.354(3) 0.0602(10) 1.000 0.1130 calc R
H393 H Uiso 0.325(6) 0.2810(17) 0.0191(17) 1.000 0.1130 calc R
H401 H Uiso 0.5922(16) 0.1971(14) 0.238(3) 1.000 0.0680 calc R
H402 H Uiso 0.5871(18) 0.149(3) 0.1654(7) 1.000 0.0680 calc R
H403 H Uiso 0.5536(8) 0.119(2) 0.244(3) 1.000 0.0680 calc R
H424 H Uiso 0.1379(19) 0.116(7) 0.524(5) 0.54(2) 0.1040 calc R
H425 H Uiso 0.047(10) 0.0616(19) 0.523(5) 0.54(2) 0.1040 calc R
H426 H Uiso 0.039(9) 0.132(5) 0.5694(11) 0.54(2) 0.1040 calc R
H434 H Uiso -0.1036(17) 0.0781(14) 0.439(9) 0.54(2) 0.1000 calc R
H435 H Uiso -0.122(3) 0.149(7) 0.395(5) 0.54(2) 0.1000 calc R
H436 H Uiso -0.135(2) 0.146(7) 0.483(5) 0.54(2) 0.1000 calc R
H444 H Uiso 0.009(14) 0.243(2) 0.410(6) 0.54(2) 0.1470 calc R
H445 H Uiso 0.114(3) 0.2273(9) 0.457(12) 0.54(2) 0.1470 calc R
H446 H Uiso 0.014(14) 0.243(2) 0.500(6) 0.54(2) 0.1470 calc R
H25 H Uiso -0.0699(7) 0.1067(5) 0.2272(5) 1.000 0.0400 calc R
H161 H Uiso 0.693(3) -0.0150(18) 0.078(4) 1.000 0.1100 calc R
H162 H Uiso 0.6642(13) -0.095(3) 0.070(4) 1.000 0.1100 calc R
H421 H Uiso 0.129(11) 0.214(8) 0.484(2) 0.46(2) 0.1190 calc R
H422 H Uiso 0.134(10) 0.146(2) 0.534(9) 0.46(2) 0.1190 calc R
H423 H Uiso 0.051(2) 0.204(9) 0.549(7) 0.46(2) 0.1190 calc R
H431 H Uiso -0.085(14) 0.065(8) 0.4388(19) 0.46(2) 0.1440 calc R
H432 H Uiso -0.104(11) 0.108(2) 0.514(11) 0.46(2) 0.1440 calc R
H433 H Uiso -0.009(4) 0.056(6) 0.512(11) 0.46(2) 0.1440 calc R
H441 H Uiso -0.091(11) 0.186(4) 0.378(6) 0.46(2) 0.1020 calc R
H442 H Uiso -0.015(3) 0.243(4) 0.413(10) 0.46(2) 0.1020 calc R
H443 H Uiso -0.105(9) 0.214(7) 0.461(4) 0.46(2) 0.1020 calc R
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.081(8) . . yes
Pd1 N2 2.127(8) . . yes
Pd1 C27 1.928(11) . . yes
Pd1 C28 2.013(9) . . yes
S1 C45 1.634(16) . . yes
S1 O9 1.401(10) . . yes
S1 O10 1.447(10) . . yes
S1 O11 1.408(9) . . yes
F1 C45 1.398(18) . . yes
F2 C45 1.398(17) . . yes
F3 C45 1.351(19) . . yes
O1 C29 1.198(13) . . yes
O2 C29 1.337(14) . . yes
O2 C30 1.431(15) . . yes
O3 C32 1.203(13) . . yes
O4 C32 1.349(14) . . yes
O4 C33 1.446(14) . . yes
O5 C35 1.190(14) . . yes
O6 C35 1.354(15) . . yes
O6 C36 1.451(15) . . yes
O7 C38 1.231(17) . . yes
O8 C39 1.457(15) . . yes
O8 C38 1.336(16) . . yes
N1 C11 1.276(12) . . yes
N1 C19 1.429(12) . . yes
N2 C12 1.274(13) . . yes
N2 C26 1.426(12) . . yes
N3 C27 1.144(14) . . yes
N3 C41 1.499(14) . . yes
C1 C2 1.413(14) . . no
C1 C9 1.375(14) . . no
C2 C3 1.345(15) . . no
C3 C7 1.416(14) . . no
C4 C7 1.410(14) . . no
C4 C5 1.370(16) . . no
C5 C6 1.424(16) . . no
C6 C10 1.352(14) . . no
C7 C8 1.383(14) . . no
C8 C9 1.408(13) . . no
C8 C10 1.424(13) . . no
C9 C11 1.464(12) . . no
C10 C12 1.502(14) . . no
C11 C12 1.481(13) . . no
C13 C14 1.376(15) . . no
C13 C19 1.381(13) . . no
C14 C15 1.364(17) . . no
C15 C16 1.502(15) . . no
C15 C17 1.375(17) . . no
C17 C18 1.382(15) . . no
C18 C19 1.368(15) . . no
C20 C26 1.381(14) . . no
C20 C21 1.372(13) . . no
C21 C22 1.360(16) . . no
C22 C23 1.512(16) . . no
C22 C24 1.390(15) . . no
C24 C25 1.384(14) . . no
C25 C26 1.392(14) . . no
C28 C29 1.492(14) . . no
C28 C31 1.324(14) . . no
C31 C32 1.489(15) . . no
C31 C34 1.483(14) . . no
C34 C35 1.478(16) . . no
C34 C37 1.353(16) . . no
C37 C38 1.480(18) . . no
C37 C40 1.499(16) . . no
C41 C431 1.51(3) . . no
C41 C441 1.51(3) . . no
C41 C421 1.50(3) . . no
C41 C422 1.51(2) . . no
C41 C432 1.50(2) . . no
C41 C442 1.50(2) . . no
C1 H1 0.9498 . . no
C2 H2 0.9498 . . no
C3 H3 0.9503 . . no
C4 H4 0.9516 . . no
C5 H5 0.9509 . . no
C6 H6 0.9515 . . no
C13 H13 0.9504 . . no
C14 H14 0.9476 . . no
C16 H162 0.9865 . . no
C16 H161 0.9763 . . no
C16 H163 0.9800 . . no
C17 H17 0.9497 . . no
C18 H18 0.9506 . . no
C20 H20 0.9492 . . no
C21 H21 0.9492 . . no
C23 H231 0.9749 . . no
C23 H232 0.9854 . . no
C23 H233 0.9833 . . no
C24 H24 0.9504 . . no
C25 H25 0.9499 . . no
C30 H301 0.9761 . . no
C30 H302 0.9793 . . no
C30 H303 0.9855 . . no
C33 H331 0.9795 . . no
C33 H332 0.9739 . . no
C33 H333 0.9842 . . no
C36 H363 0.9799 . . no
C36 H362 0.9845 . . no
C36 H361 0.9746 . . no
C39 H392 0.9800 . . no
C39 H391 0.9761 . . no
C39 H393 0.9776 . . no
C40 H401 0.9764 . . no
C40 H402 0.9803 . . no
C40 H403 0.9842 . . no
C421 H422 0.9860 . . no
C421 H423 0.9784 . . no
C421 H421 0.9769 . . no
C422 H426 0.9842 . . no
C422 H424 0.9794 . . no
C422 H425 0.9782 . . no
C431 H431 0.9809 . . no
C431 H432 0.9866 . . no
C431 H433 0.9852 . . no
C432 H434 0.9786 . . no
C432 H435 0.9747 . . no
C432 H436 0.9804 . . no
C441 H441 0.9762 . . no
C441 H442 0.9796 . . no
C441 H443 0.9846 . . no
C442 H445 0.9783 . . no
C442 H446 0.9740 . . no
C442 H444 0.9835 . . no
