#------------------------------------------------------------------------------
#$Date: 2018-01-29 18:13:51 +0200 (Mon, 29 Jan 2018) $
#$Revision: 205839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061005.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_4061005
loop_
_publ_author_name
'Owen, Gareth R.'
'Stahl, Jürgen'
'Hampel, Frank'
'Gladysz, J. A.'
_publ_section_title
;
 Syntheses and Structures of Diplatinum Hexatriynediyl Complexes, in Which
 the sp Carbon Chains Are Shielded by sp3 Carbon Chains
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5889
_journal_page_last               5892
_journal_paper_doi               10.1021/om0493558
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C86 H80 F10 P4 Pt2'
_chemical_formula_weight         1817.56
_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                 118.081(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   42.6816(7)
_cell_length_b                   9.1247(2)
_cell_length_c                   22.0727(3)
_cell_measurement_temperature    173(2)
_cell_volume                     7584.4(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.592
_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      'C 2/c'
_cod_database_code               4061005
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
Pt1 Pt 1.119462(3) -0.092970(15) 1.219059(7) 0.02667(6) Uani 1 1 d . . .
P1 P 1.09012(2) -0.23619(11) 1.26209(5) 0.0285(2) Uani 1 1 d . . .
C1B C 1.12662(10) 0.2376(4) 1.1540(2) 0.0351(9) Uani 1 1 d . . .
H1BA H 1.1014 0.2212 1.1204 0.042 Uiso 1 1 calc R . .
H1BB H 1.1270 0.2799 1.1957 0.042 Uiso 1 1 calc R . .
C1A C 1.05830(11) -0.3596(5) 1.1967(2) 0.0396(9) Uani 1 1 d . . .
H1AA H 1.0404 -0.2987 1.1593 0.048 Uiso 1 1 calc R . .
H1AB H 1.0712 -0.4159 1.1769 0.048 Uiso 1 1 calc R . .
C1 C 1.07276(11) -0.0444(5) 1.1386(2) 0.0353(8) Uani 1 1 d . . .
P2 P 1.14834(3) 0.05816(11) 1.17725(5) 0.0282(2) Uani 1 1 d . . .
C2 C 1.04473(10) -0.0247(5) 1.0866(2) 0.0370(9) Uani 1 1 d . . .
C2A C 1.03847(12) -0.4693(6) 1.2192(2) 0.0468(11) Uani 1 1 d . . .
H2AA H 1.0540 -0.4957 1.2679 0.056 Uiso 1 1 calc R . .
H2AB H 1.0171 -0.4209 1.2163 0.056 Uiso 1 1 calc R . .
C2B C 1.14142(12) 0.3524(5) 1.1241(3) 0.0443(10) Uani 1 1 d . . .
H2BA H 1.1647 0.3870 1.1606 0.053 Uiso 1 1 calc R . .
H2BB H 1.1454 0.3068 1.0876 0.053 Uiso 1 1 calc R . .
C3B C 1.11689(13) 0.4821(5) 1.0946(2) 0.0473(11) Uani 1 1 d . . .
H3BA H 1.1307 0.5666 1.0919 0.057 Uiso 1 1 calc R . .
H3BB H 1.1072 0.5090 1.1260 0.057 Uiso 1 1 calc R . .
C3A C 1.02729(17) -0.6083(7) 1.1770(3) 0.0709(18) Uani 1 1 d . . .
H3AA H 1.0493 -0.6626 1.1869 0.085 Uiso 1 1 calc R . .
H3AB H 1.0142 -0.6685 1.1949 0.085 Uiso 1 1 calc R . .
C3 C 1.01361(11) -0.0072(5) 1.0264(2) 0.0409(10) Uani 1 1 d . . .
C4A C 1.00592(18) -0.6040(6) 1.1030(3) 0.0684(16) Uani 1 1 d . . .
H4AA H 1.0014 -0.7053 1.0848 0.082 Uiso 1 1 calc R . .
H4AB H 1.0192 -0.5521 1.0828 0.082 Uiso 1 1 calc R . .
C4B C 1.08594(16) 0.4529(7) 1.0231(3) 0.0687(16) Uani 1 1 d . . .
H4BA H 1.0954 0.4531 0.9899 0.082 Uiso 1 1 calc R . .
H4BB H 1.0769 0.3529 1.0230 0.082 Uiso 1 1 calc R . .
C5A C 0.97220(19) -0.5300(7) 1.0827(3) 0.0735(18) Uani 1 1 d . . .
H5AA H 0.9766 -0.4237 1.0919 0.088 Uiso 1 1 calc R . .
H5AB H 0.9616 -0.5673 1.1111 0.088 Uiso 1 1 calc R . .
C5B C 1.05563(16) 0.5539(8) 0.9975(3) 0.0706(16) Uani 1 1 d . . .
H5BA H 1.0646 0.6559 1.0042 0.085 Uiso 1 1 calc R . .
H5BB H 1.0430 0.5409 1.0250 0.085 Uiso 1 1 calc R . .
C11 C 1.16766(9) -0.1495(4) 1.29951(18) 0.0268(7) Uani 1 1 d . . .
F12 F 1.17047(7) 0.0671(3) 1.36133(13) 0.0416(6) Uani 1 1 d . . .
C12 C 1.18598(10) -0.0594(4) 1.3565(2) 0.0304(8) Uani 1 1 d . . .
F13 F 1.23623(7) 0.0042(3) 1.46157(12) 0.0526(7) Uani 1 1 d . . .
C13 C 1.21946(11) -0.0902(5) 1.4088(2) 0.0363(9) Uani 1 1 d . . .
F14 F 1.26899(7) -0.2479(3) 1.45638(14) 0.0598(8) Uani 1 1 d . . .
C14 C 1.23597(10) -0.2168(5) 1.4063(2) 0.0392(9) Uani 1 1 d . . .
F15 F 1.23528(8) -0.4356(3) 1.34985(18) 0.0627(8) Uani 1 1 d . . .
C15 C 1.21901(11) -0.3104(5) 1.3523(2) 0.0402(10) Uani 1 1 d . . .
F16 F 1.17074(7) -0.3716(3) 1.24703(14) 0.0467(6) Uani 1 1 d . . .
C16 C 1.18574(10) -0.2757(4) 1.30070(19) 0.0323(8) Uani 1 1 d . . .
C21 C 1.06675(11) -0.1283(5) 1.2977(2) 0.0358(9) Uani 1 1 d . . .
C22 C 1.06450(15) 0.0219(5) 1.2888(3) 0.0525(12) Uani 1 1 d . . .
H22A H 1.0747 0.0684 1.2637 0.063 Uiso 1 1 calc R . .
C23 C 1.0470(2) 0.1049(6) 1.3173(3) 0.0735(19) Uani 1 1 d . . .
H23A H 1.0452 0.2082 1.3112 0.088 Uiso 1 1 calc R . .
C24 C 1.03241(17) 0.0385(7) 1.3536(3) 0.0677(16) Uani 1 1 d . . .
H24A H 1.0205 0.0960 1.3724 0.081 Uiso 1 1 calc R . .
C25 C 1.03472(16) -0.1093(6) 1.3631(3) 0.0627(15) Uani 1 1 d . . .
H25A H 1.0247 -0.1546 1.3886 0.075 Uiso 1 1 calc R . .
C26 C 1.05186(13) -0.1935(5) 1.3352(3) 0.0514(12) Uani 1 1 d . . .
H26A H 1.0534 -0.2967 1.3417 0.062 Uiso 1 1 calc R . .
C31 C 1.11853(10) -0.3575(4) 1.3320(2) 0.0306(8) Uani 1 1 d . . .
C32 C 1.12763(13) -0.4947(5) 1.3183(2) 0.0439(10) Uani 1 1 d . . .
H32A H 1.1167 -0.5295 1.2723 0.053 Uiso 1 1 calc R . .
C33 C 1.15189(17) -0.5810(5) 1.3694(4) 0.0612(16) Uani 1 1 d . . .
H33A H 1.1580 -0.6744 1.3590 0.073 Uiso 1 1 calc R . .
C34 C 1.16793(14) -0.5295(6) 1.4382(3) 0.0576(13) Uani 1 1 d . . .
H34A H 1.1850 -0.5880 1.4742 0.069 Uiso 1 1 calc R . .
C35 C 1.15863(13) -0.3946(5) 1.4525(3) 0.0499(12) Uani 1 1 d . . .
H35A H 1.1691 -0.3603 1.4985 0.060 Uiso 1 1 calc R . .
C36 C 1.13406(11) -0.3085(5) 1.3998(2) 0.0390(9) Uani 1 1 d . . .
H36A H 1.1277 -0.2154 1.4100 0.047 Uiso 1 1 calc R . .
C51 C 1.19505(10) 0.0920(4) 1.2369(2) 0.0307(8) Uani 1 1 d . . .
C52 C 1.20611(11) 0.2117(5) 1.2813(2) 0.0379(9) Uani 1 1 d . . .
H52A H 1.1895 0.2852 1.2775 0.045 Uiso 1 1 calc R . .
C53 C 1.24153(13) 0.2238(5) 1.3314(2) 0.0491(11) Uani 1 1 d . . .
H53A H 1.2489 0.3051 1.3619 0.059 Uiso 1 1 calc R . .
C54 C 1.26582(12) 0.1184(6) 1.3368(3) 0.0494(12) Uani 1 1 d . . .
H54A H 1.2900 0.1275 1.3707 0.059 Uiso 1 1 calc R . .
C55 C 1.25504(12) -0.0006(6) 1.2928(2) 0.0495(12) Uani 1 1 d . . .
H55A H 1.2718 -0.0732 1.2967 0.059 Uiso 1 1 calc R . .
C56 C 1.22019(10) -0.0147(5) 1.2435(2) 0.0369(9) Uani 1 1 d . . .
H56A H 1.2131 -0.0971 1.2137 0.044 Uiso 1 1 calc R . .
C61 C 1.14842(10) -0.0086(4) 1.09969(19) 0.0314(8) Uani 1 1 d . . .
C62 C 1.12203(14) -0.1053(5) 1.0574(3) 0.0490(12) Uani 1 1 d . . .
H62A H 1.1049 -0.1388 1.0701 0.059 Uiso 1 1 calc R . .
C63 C 1.12062(17) -0.1533(7) 0.9962(3) 0.0655(16) Uani 1 1 d . . .
H63A H 1.1026 -0.2198 0.9676 0.079 Uiso 1 1 calc R . .
C64 C 1.14512(16) -0.1054(5) 0.9769(3) 0.0539(13) Uani 1 1 d . . .
H64A H 1.1437 -0.1364 0.9346 0.065 Uiso 1 1 calc R . .
C65 C 1.17184(13) -0.0117(5) 1.0196(2) 0.0461(11) Uani 1 1 d . . .
H65A H 1.1893 0.0194 1.0071 0.055 Uiso 1 1 calc R . .
C66 C 1.17352(12) 0.0373(5) 1.0803(2) 0.0414(10) Uani 1 1 d . . .
H66A H 1.1919 0.1026 1.1090 0.050 Uiso 1 1 calc R . .
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
Pt1 C1 1.998(4) . ?
Pt1 C11 2.052(3) . ?
Pt1 P1 2.3017(10) . ?
Pt1 P2 2.3118(10) . ?
Pt1 Pt1 10.3705(16) 5_757 ?
P1 C31 1.820(4) . ?
P1 C21 1.821(4) . ?
P1 C1A 1.830(4) . ?
C1B C2B 1.525(6) . ?
C1B P2 1.831(4) . ?
C1A C2A 1.537(6) . ?
C1 C2 1.219(6) . ?
P2 C61 1.819(4) . ?
P2 C51 1.825(4) . ?
C2 C3 1.376(6) . ?
C2A C3A 1.512(7) . ?
C2B C3B 1.509(6) . ?
C3B C4B 1.531(7) . ?
C3A C4A 1.448(9) . ?
C3 C3 1.205(8) 5_757 ?
C4A C5A 1.456(9) . ?
C4B C5B 1.468(8) . ?
C5A C5B 1.617(9) 5_757 ?
C5B C5A 1.617(9) 5_757 ?
C11 C16 1.380(5) . ?
C11 C12 1.395(5) . ?
F12 C12 1.359(5) . ?
C12 C13 1.378(6) . ?
F13 C13 1.352(5) . ?
C13 C14 1.367(6) . ?
F14 C14 1.350(4) . ?
C14 C15 1.365(6) . ?
F15 C15 1.352(5) . ?
C15 C16 1.375(5) . ?
F16 C16 1.366(4) . ?
C21 C22 1.382(6) . ?
C21 C26 1.392(6) . ?
C22 C23 1.404(8) . ?
C23 C24 1.366(9) . ?
C24 C25 1.361(8) . ?
C25 C26 1.389(7) . ?
C31 C32 1.386(6) . ?
C31 C36 1.395(6) . ?
C32 C33 1.366(7) . ?
C33 C34 1.420(9) . ?
C34 C35 1.375(7) . ?
C35 C36 1.385(6) . ?
C51 C52 1.394(6) . ?
C51 C56 1.405(6) . ?
C52 C53 1.395(6) . ?
C53 C54 1.378(7) . ?
C54 C55 1.384(7) . ?
C55 C56 1.375(6) . ?
C61 C62 1.389(6) . ?
C61 C66 1.391(6) . ?
C62 C63 1.393(7) . ?
C63 C64 1.374(8) . ?
C64 C65 1.381(7) . ?
C65 C66 1.383(6) . ?
