#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061872.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_4061872
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C33.5 H31.5 Cl4.5 N2 O4 Pt S2'
_chemical_formula_weight         944.84
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.0710(10)
_cell_angle_beta                 78.1620(10)
_cell_angle_gamma                89.5830(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1280(3)
_cell_length_b                   13.7480(4)
_cell_length_c                   15.2970(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1829.69(10)
_exptl_crystal_density_diffrn    1.715
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C33.50 H31.50 Cl4.50 N2 O4 Pt S2'
_cod_database_code               4061872
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Pt Pt 0.120126(15) 0.626880(10) 0.718650(9) 0.03602(6) Uani 1 d . . .
S1 S -0.08053(14) 0.69537(9) 0.80856(8) 0.0492(2) Uani 1 d D . .
S2 S 0.31468(12) 0.55173(9) 0.63086(7) 0.0447(2) Uani 1 d D . .
O2 O 0.2506(4) 0.7925(4) 0.4919(2) 0.0726(12) Uani 1 d . . .
O3 O 0.3230(13) 0.7331(5) 0.8757(4) 0.191(5) Uani 1 d . . .
O4 O 0.1693(7) 0.8488(5) 0.8171(4) 0.119(2) Uani 1 d . . .
O1 O 0.4507(4) 0.7952(3) 0.5544(2) 0.0587(8) Uani 1 d . . .
N1 N -0.0337(4) 0.5565(3) 0.6558(2) 0.0380(6) Uani 1 d . . .
N2 N 0.0690(4) 0.4770(3) 0.8082(2) 0.0391(7) Uani 1 d . . .
C2 C 0.2774(6) 0.7285(4) 0.7341(3) 0.0511(10) Uani 1 d D . .
H2 H 0.382(3) 0.711(4) 0.722(4) 0.061 Uiso 1 d D . .
C1 C 0.2125(5) 0.7687(3) 0.6557(3) 0.0464(9) Uani 1 d D . .
H1 H 0.139(5) 0.820(3) 0.656(4) 0.056 Uiso 1 d D . .
C28 C -0.0004(4) 0.4141(3) 0.7708(3) 0.0404(8) Uani 1 d . . .
C20 C -0.0277(5) 0.3119(3) 0.8111(3) 0.0498(10) Uani 1 d . . .
C27 C -0.0536(4) 0.4566(3) 0.6889(3) 0.0391(8) Uani 1 d . . .
C23 C -0.1320(5) 0.3944(4) 0.6506(3) 0.0470(9) Uani 1 d . . .
C32 C 0.4409(7) 0.5033(7) 0.7056(5) 0.094(3) Uani 1 d D . .
H32A H 0.5219 0.4720 0.6729 0.141 Uiso 1 calc R . .
H32B H 0.3877 0.4551 0.7578 0.141 Uiso 1 calc R . .
H32C H 0.4801 0.5570 0.7258 0.141 Uiso 1 calc R . .
C31 C -0.2459(6) 0.6179(5) 0.8181(4) 0.0675(15) Uani 1 d D . .
H31A H -0.3309 0.6424 0.8540 0.101 Uiso 1 calc R . .
H31B H -0.2305 0.5503 0.8473 0.101 Uiso 1 calc R . .
H31C H -0.2637 0.6200 0.7580 0.101 Uiso 1 calc R . .
C26 C -0.0973(5) 0.6022(3) 0.5858(3) 0.0434(8) Uani 1 d . . .
C22 C -0.1491(6) 0.2899(4) 0.6897(4) 0.0595(12) Uani 1 d . . .
H22 H -0.1951 0.2487 0.6618 0.071 Uiso 1 calc R . .
C21 C -0.0998(7) 0.2502(4) 0.7661(4) 0.0619(13) Uani 1 d . . .
H21 H -0.1122 0.1817 0.7905 0.074 Uiso 1 calc R . .
C25 C -0.1778(5) 0.5417(4) 0.5437(3) 0.0496(10) Uani 1 d . . .
H25 H -0.2216 0.5722 0.4953 0.060 Uiso 1 calc R . .
C19 C 0.0182(7) 0.2754(4) 0.8940(3) 0.0619(13) Uani 1 d . . .
H19 H 0.0036 0.2080 0.9228 0.074 Uiso 1 calc R . .
C3 C 0.3013(5) 0.7852(3) 0.5589(3) 0.0474(9) Uani 1 d . . .
C18 C 0.0839(7) 0.3390(4) 0.9318(3) 0.0616(13) Uani 1 d . . .
H18 H 0.1114 0.3151 0.9878 0.074 Uiso 1 calc R . .
C17 C 0.1115(5) 0.4412(4) 0.8878(3) 0.0476(9) Uani 1 d . . .
C30 C -0.0883(6) 0.7121(4) 0.5547(4) 0.0550(11) Uani 1 d . . .
H30A H -0.0311 0.7400 0.5900 0.083 Uiso 1 calc R . .
H30B H -0.1875 0.7372 0.5631 0.083 Uiso 1 calc R . .
H30C H -0.0406 0.7306 0.4910 0.083 Uiso 1 calc R . .
C29 C 0.1835(6) 0.5104(4) 0.9294(3) 0.0605(12) Uani 1 d . . .
H29A H 0.1933 0.5762 0.8902 0.091 Uiso 1 calc R . .
H29B H 0.2809 0.4878 0.9367 0.091 Uiso 1 calc R . .
H29C H 0.1230 0.5122 0.9883 0.091 Uiso 1 calc R . .
C24 C -0.1902(5) 0.4416(4) 0.5737(3) 0.0525(11) Uani 1 d . . .
H24 H -0.2372 0.4034 0.5436 0.063 Uiso 1 calc R . .
C11A C 0.1069(8) 0.9102(5) 0.8795(4) 0.052(2) Uani 0.50 d PG A 1
C12A C 0.2125(6) 0.9523(5) 0.9153(5) 0.062(3) Uani 0.50 d PG A 1
C13A C 0.1662(8) 1.0025(6) 0.9851(5) 0.074(3) Uani 0.50 d PG . 1
C14A C 0.0143(9) 1.0106(7) 1.0189(6) 0.068(4) Uani 0.50 d PG . 1
C15A C -0.0913(7) 0.9685(7) 0.9831(7) 0.073(4) Uani 0.50 d PG . 1
C16A C -0.0450(7) 0.9183(6) 0.9134(6) 0.064(3) Uani 0.50 d PG . 1
C34A C 0.4513(14) 0.7564(10) 1.0455(8) 0.081(4) Uani 0.50 d PD B 1
H34A H 0.3560 0.7824 1.0322 0.097 Uiso 0.50 calc PR B 1
Cl4A Cl 0.5917(6) 0.7956(5) 0.9490(3) 0.1226(17) Uani 0.50 d PD B 1
Cl5A Cl 0.4355(8) 0.6271(4) 1.0768(5) 0.142(2) Uani 0.50 d PD B 1
Cl6A Cl 0.4943(9) 0.8048(8) 1.1332(5) 0.179(4) Uani 0.50 d PD B 1
C11B C 0.3922(9) 0.7492(6) 0.9421(4) 0.058(2) Uani 0.50 d PG C 2
C16B C 0.4142(11) 0.6720(6) 1.0137(6) 0.082(4) Uani 0.50 d PG C 2
H16B H 0.4050 0.6060 1.0095 0.098 Uiso 0.50 calc PR C 2
C15B C 0.4500(14) 0.6935(8) 1.0916(5) 0.101(7) Uani 0.50 d PG C 2
H15B H 0.4648 0.6418 1.1394 0.121 Uiso 0.50 calc PR C 2
C14B C 0.4639(15) 0.7922(10) 1.0979(6) 0.130(11) Uani 0.50 d PG C 2
H14B H 0.4878 0.8065 1.1500 0.155 Uiso 0.50 calc PR C 2
C13B C 0.4419(14) 0.8694(7) 1.0264(7) 0.108(6) Uani 0.50 d PG C 2
H13B H 0.4511 0.9354 1.0306 0.130 Uiso 0.50 calc PR C 2
C12B C 0.4060(11) 0.8479(5) 0.9485(6) 0.079(4) Uani 0.50 d PG C 2
H12B H 0.3913 0.8996 0.9006 0.095 Uiso 0.50 calc PR C 2
C5 C 0.5423(4) 0.8103(3) 0.4663(2) 0.0560(11) Uani 1 d G . .
C6 C 0.5761(4) 0.7313(2) 0.4236(3) 0.0634(13) Uani 1 d G . .
H6 H 0.5339 0.6678 0.4521 0.076 Uiso 1 calc R . .
C7 C 0.6730(5) 0.7470(3) 0.3384(3) 0.0819(18) Uani 1 d G . .
H7 H 0.6956 0.6941 0.3099 0.098 Uiso 1 calc R . .
C8 C 0.7361(5) 0.8418(3) 0.2959(2) 0.087(2) Uani 1 d G . .
H8 H 0.8009 0.8524 0.2388 0.105 Uiso 1 calc R . .
C9 C 0.7023(5) 0.9209(3) 0.3385(3) 0.097(2) Uani 1 d G . .
H9 H 0.7446 0.9843 0.3101 0.116 Uiso 1 calc R . .
C10 C 0.6054(5) 0.9051(2) 0.4238(3) 0.086(2) Uani 1 d G . .
H10 H 0.5828 0.9580 0.4523 0.103 Uiso 1 calc R . .
C4 C 0.2506(8) 0.7716(5) 0.8167(4) 0.0666(16) Uani 1 d . . .
C33 C 0.7686(13) 0.9415(10) 0.7027(8) 0.176(6) Uani 1 d D . .
H33 H 0.8115 0.8888 0.7435 0.211 Uiso 1 calc R . .
Cl1 Cl 0.6327(4) 0.8825(2) 0.6736(3) 0.1420(11) Uani 1 d D . .
Cl2 Cl 0.9135(4) 0.9937(3) 0.6225(4) 0.224(3) Uani 1 d D . .
Cl3 Cl 0.6915(6) 1.0203(3) 0.7719(3) 0.206(2) Uani 1 d 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
Pt C1 2.071(4) . ?
Pt C2 2.095(4) . ?
Pt N1 2.196(3) . ?
Pt N2 2.198(3) . ?
Pt S2 2.3749(11) . ?
Pt S1 2.3778(11) . ?
S1 C31 1.816(5) . ?
S2 C32 1.807(6) . ?
O2 C3 1.192(6) . ?
O3 C4 1.248(9) . ?
O3 C11B 1.359(7) . ?
O4 C4 1.291(9) . ?
O4 C11A 1.442(7) . ?
O1 C3 1.358(6) . ?
O1 C5 1.405(4) . ?
N1 C26 1.351(5) . ?
N1 C27 1.354(5) . ?
N2 C17 1.340(5) . ?
N2 C28 1.362(5) . ?
C2 C1 1.444(6) . ?
C2 C4 1.487(7) . ?
C2 H2 0.974(16) . ?
C1 C3 1.504(6) . ?
C1 H1 0.969(16) . ?
C28 C20 1.404(6) . ?
C28 C27 1.437(6) . ?
C20 C19 1.402(7) . ?
C20 C21 1.443(7) . ?
C27 C23 1.410(6) . ?
C23 C24 1.413(7) . ?
C23 C22 1.423(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C26 C25 1.445(6) . ?
C26 C30 1.477(7) . ?
C22 C21 1.339(8) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C25 C24 1.347(7) . ?
C25 H25 0.9300 . ?
C19 C18 1.356(8) . ?
C19 H19 0.9300 . ?
C18 C17 1.415(7) . ?
C18 H18 0.9300 . ?
C17 C29 1.482(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C24 H24 0.9300 . ?
C11A C12A 1.3900 . ?
C11A C16A 1.3900 . ?
C12A C13A 1.3900 . ?
C13A C15A 0.900(16) 2_577 ?
C13A C14A 1.3900 . ?
C13A C14A 1.673(14) 2_577 ?
C14A C15A 0.754(17) 2_577 ?
C14A C14A 0.791(15) 2_577 ?
C14A C15A 1.3900 . ?
C14A C16A 1.639(12) 2_577 ?
C14A C13A 1.673(18) 2_577 ?
C15A C14A 0.754(14) 2_577 ?
C15A C13A 0.900(12) 2_577 ?
C15A C16A 1.3900 . ?
C16A C14A 1.639(13) 2_577 ?
C34A Cl4A 1.729(12) . ?
C34A Cl5A 1.733(13) . ?
C34A Cl6A 1.738(12) . ?
C34A H34A 0.9800 . ?
C11B C16B 1.3900 . ?
C11B C12B 1.3900 . ?
C16B C15B 1.3900 . ?
C16B H16B 0.9300 . ?
C15B C14B 1.3900 . ?
C15B H15B 0.9300 . ?
C14B C13B 1.3900 . ?
C14B H14B 0.9300 . ?
C13B C12B 1.3900 . ?
C13B H13B 0.9300 . ?
C12B H12B 0.9300 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C33 Cl2 1.651(10) . ?
C33 Cl1 1.672(10) . ?
C33 Cl3 1.728(11) . ?
C33 H33 0.9800 . ?
