#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178512 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/15/4061543.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_4061543
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050316l
_journal_year                    2005
_chemical_formula_sum            'C22 H47 N7 O13 Pt2 S'
_chemical_formula_weight         1039.87
_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                90.00
_cell_angle_beta                 114.291(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.550(16)
_cell_length_b                   11.817(10)
_cell_length_c                   17.874(16)
_cell_measurement_temperature    123(2)
_cell_volume                     3571(5)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.927
_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               4061543
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.2153(7) 0.9114(9) 0.7318(6) 0.034(3) Uani 1 1 d . . .
C2 C 0.2422(7) 1.0115(10) 0.7671(8) 0.045(3) Uani 1 1 d . . .
C3 C 0.1900(9) 1.0936(11) 0.7722(9) 0.054(4) Uani 1 1 d . . .
H3 H 0.2099 1.1635 0.7991 0.065 Uiso 1 1 calc R . .
C4 C 0.1124(9) 1.0738(12) 0.7393(9) 0.058(4) Uani 1 1 d . . .
H4 H 0.0771 1.1296 0.7428 0.069 Uiso 1 1 calc R . .
C5 C 0.0829(8) 0.9716(12) 0.6997(9) 0.055(4) Uani 1 1 d . . .
H5 H 0.0274 0.9588 0.6754 0.066 Uiso 1 1 calc R . .
C6 C 0.1333(7) 0.8890(10) 0.6953(8) 0.045(3) Uani 1 1 d . . .
H6 H 0.1135 0.8190 0.6686 0.054 Uiso 1 1 calc R . .
C7 C 0.2123(7) 0.6918(10) 0.5545(7) 0.039(3) Uani 1 1 d . . .
C8 C 0.1448(8) 0.6831(12) 0.4734(8) 0.056(4) Uani 1 1 d . . .
C9 C 0.1029(11) 0.8026(15) 0.4494(10) 0.093(6) Uani 1 1 d . . .
H9A H 0.0532 0.7946 0.4006 0.140 Uiso 1 1 calc R . .
H9B H 0.1377 0.8554 0.4378 0.140 Uiso 1 1 calc R . .
H9C H 0.0920 0.8316 0.4951 0.140 Uiso 1 1 calc R . .
C10 C 0.0858(10) 0.6028(15) 0.4802(11) 0.096(7) Uani 1 1 d . . .
H10A H 0.1057 0.5252 0.4838 0.145 Uiso 1 1 calc R . .
H10B H 0.0357 0.6100 0.4316 0.145 Uiso 1 1 calc R . .
H10C H 0.0774 0.6204 0.5295 0.145 Uiso 1 1 calc R . .
C11 C 0.1704(11) 0.6499(15) 0.4044(9) 0.079(5) Uani 1 1 d . . .
H11A H 0.1908 0.5723 0.4133 0.119 Uiso 1 1 calc R . .
H11B H 0.2118 0.7016 0.4048 0.119 Uiso 1 1 calc R . .
H11C H 0.1248 0.6547 0.3512 0.119 Uiso 1 1 calc R . .
C12 C 0.2254(6) 0.5652(10) 0.7422(6) 0.034(2) Uani 1 1 d . . .
C13 C 0.1659(8) 0.4920(11) 0.7551(8) 0.051(3) Uani 1 1 d . . .
C14 C 0.0903(9) 0.5547(14) 0.7296(12) 0.078(5) Uani 1 1 d . . .
H14A H 0.0992 0.6256 0.7606 0.118 Uiso 1 1 calc R . .
H14B H 0.0518 0.5083 0.7405 0.118 Uiso 1 1 calc R . .
H14C H 0.0697 0.5716 0.6708 0.118 Uiso 1 1 calc R . .
C15 C 0.1498(10) 0.3838(13) 0.7019(13) 0.089(6) Uani 1 1 d . . .
H15A H 0.1243 0.4045 0.6437 0.134 Uiso 1 1 calc R . .
H15B H 0.1150 0.3332 0.7153 0.134 Uiso 1 1 calc R . .
H15C H 0.1999 0.3452 0.7129 0.134 Uiso 1 1 calc R . .
C16 C 0.1994(10) 0.4628(16) 0.8475(11) 0.091(6) Uani 1 1 d . . .
H16A H 0.2449 0.4122 0.8615 0.137 Uiso 1 1 calc R . .
H16B H 0.1584 0.4251 0.8598 0.137 Uiso 1 1 calc R . .
H16C H 0.2160 0.5324 0.8799 0.137 Uiso 1 1 calc R . .
C17 C 0.7806(10) 0.8283(14) 0.4429(9) 0.068(4) Uani 1 1 d . . .
C18 C 0.8475(13) 0.8855(16) 0.4560(13) 0.091(6) Uani 1 1 d . . .
H18 H 0.8437 0.9518 0.4245 0.110 Uiso 1 1 calc R . .
C19 C 0.9196(11) 0.8538(19) 0.5112(12) 0.087(5) Uani 1 1 d . . .
H19 H 0.9656 0.8947 0.5167 0.104 Uiso 1 1 calc R . .
C20 C 0.9245(11) 0.7668(17) 0.5563(13) 0.093(6) Uani 1 1 d . . .
H20 H 0.9751 0.7423 0.5942 0.111 Uiso 1 1 calc R . .
C21 C 0.8584(13) 0.7078(13) 0.5511(12) 0.087(6) Uani 1 1 d . . .
H21 H 0.8639 0.6475 0.5883 0.104 Uiso 1 1 calc R . .
C22 C 0.7868(11) 0.7347(14) 0.4945(13) 0.085(5) Uani 1 1 d . . .
H22 H 0.7414 0.6922 0.4891 0.103 Uiso 1 1 calc R . .
H1 H 0.331(8) 1.096(6) 0.835(7) 0.06(4) Uiso 1 1 d D . .
H16 H 0.271(6) 0.454(3) 0.702(6) 0.03(3) Uiso 1 1 d D . .
N1 N 0.3447(6) 0.8991(8) 0.6825(7) 0.051(3) Uani 1 1 d . . .
H1A H 0.3708 0.8633 0.6560 0.076 Uiso 1 1 calc R . .
H1B H 0.3800 0.9371 0.7267 0.076 Uiso 1 1 calc R . .
H1C H 0.3093 0.9488 0.6477 0.076 Uiso 1 1 calc R . .
N2 N 0.3596(6) 0.8007(8) 0.8413(6) 0.042(2) Uani 1 1 d . . .
H2A H 0.3436 0.8606 0.8627 0.063 Uiso 1 1 calc R . .
H2B H 0.4100 0.8127 0.8465 0.063 Uiso 1 1 calc R . .
H2C H 0.3581 0.7366 0.8688 0.063 Uiso 1 1 calc R . .
N3 N 0.4362(6) 0.6693(9) 0.6490(7) 0.056(3) Uani 1 1 d . . .
H3A H 0.4416 0.6221 0.6113 0.084 Uiso 1 1 calc R . .
H3B H 0.4838 0.6776 0.6924 0.084 Uiso 1 1 calc R . .
H3C H 0.4187 0.7380 0.6256 0.084 Uiso 1 1 calc R . .
N4 N 0.4419(6) 0.5705(8) 0.8017(6) 0.044(2) Uani 1 1 d . . .
H4A H 0.4205 0.5709 0.8394 0.066 Uiso 1 1 calc R . .
H4B H 0.4798 0.6249 0.8147 0.066 Uiso 1 1 calc R . .
H4C H 0.4639 0.5016 0.8019 0.066 Uiso 1 1 calc R . .
N5 N 0.2702(5) 0.6221(8) 0.5781(6) 0.043(2) Uani 1 1 d . . .
H5A H 0.2722 0.5770 0.5397 0.051 Uiso 1 1 calc R . .
N6 N 0.2768(6) 0.5249(8) 0.7204(7) 0.052(3) Uani 1 1 d D . .
N7 N 0.3829(8) 0.6028(12) 0.9978(8) 0.070(4) Uani 1 1 d . . .
O1 O 0.3226(5) 1.0317(7) 0.8046(7) 0.061(3) Uani 1 1 d D . .
O2 O 0.2090(5) 0.7705(7) 0.6050(5) 0.046(2) Uani 1 1 d . . .
O3 O 0.2218(5) 0.6711(7) 0.7525(6) 0.049(2) Uani 1 1 d . . .
O4 O 0.4099(9) 0.5441(13) 1.0567(8) 0.123(5) Uani 1 1 d . . .
O5 O 0.3508(9) 0.6917(13) 1.0016(10) 0.136(7) Uani 1 1 d . . .
O6 O 0.3825(8) 0.5758(10) 0.9302(7) 0.092(4) Uani 1 1 d . . .
O7 O 0.5253(11) 0.8472(13) 0.7494(8) 0.165(9) Uani 1 1 d . . .
O8 O 0.6288(6) 0.9131(8) 0.8723(7) 0.082(4) Uani 1 1 d . . .
O9 O 0.5590(11) 0.7480(13) 0.8692(10) 0.178(10) Uani 1 1 d . . .
O10 O 0.4987(10) 0.9191(19) 0.8477(17) 0.220(12) Uani 1 1 d . . .
O11 O 0.7104(9) 0.8714(11) 0.3820(9) 0.127(6) Uani 1 1 d . . .
H11 H 0.6722 0.8304 0.3785 0.191 Uiso 1 1 calc R . .
O13 O 0.3574(8) 0.2503(10) 0.8156(9) 0.101(4) Uani 1 1 d . . .
O14 O 0.5691(11) 0.8235(11) 0.5286(9) 0.140(6) Uani 1 1 d . . .
Pt1 Pt 0.28666(2) 0.78334(3) 0.72083(3) 0.03237(14) Uani 1 1 d . . .
Pt2 Pt 0.35606(3) 0.60165(4) 0.68878(3) 0.03869(16) Uani 1 1 d . . .
S1 S 0.5583(2) 0.8505(3) 0.8352(2) 0.0561(9) 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
C1 C2 1.337(16) . ?
C1 C6 1.412(16) . ?
C1 Pt1 2.073(10) . ?
C2 O1 1.382(15) . ?
C2 C3 1.399(17) . ?
C3 C4 1.332(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(16) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N5 1.280(14) . ?
C7 O2 1.315(13) . ?
C7 C8 1.479(17) . ?
C8 C10 1.49(2) . ?
C8 C11 1.543(19) . ?
C8 C9 1.58(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N6 1.262(15) . ?
C12 O3 1.270(13) . ?
C12 C13 1.492(16) . ?
C13 C14 1.483(19) . ?
C13 C16 1.55(2) . ?
C13 C15 1.55(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.35(2) . ?
C17 O11 1.406(17) . ?
C17 C22 1.42(2) . ?
C18 C19 1.35(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.29(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.38(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.34(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
N1 Pt1 2.025(9) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N2 Pt1 2.028(10) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N3 Pt2 2.055(11) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 Pt2 2.025(10) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N5 Pt2 1.979(10) . ?
N5 H5A 0.8800 . ?
N6 Pt2 1.998(10) . ?
N6 H16 0.90(2) . ?
N7 O4 1.186(16) . ?
N7 O5 1.223(16) . ?
N7 O6 1.247(16) . ?
O1 H1 0.91(2) . ?
O2 Pt1 1.983(8) . ?
O3 Pt1 2.021(8) . ?
O7 S1 1.398(13) . ?
O8 S1 1.409(10) . ?
O9 S1 1.352(12) . ?
O10 S1 1.460(19) . ?
O11 H11 0.8400 . ?
Pt1 Pt2 2.6836(17) . ?
