#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:08:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178492 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/03/4060313.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_4060313
loop_
_publ_author_name
'Eva Hevia'
'Dolores Morales'
'Julio Perez'
'Victor Riera'
'Markus Seitz'
'Daniel Miguel'
_publ_section_title
;
Activation of ancillary ligands in the reactions of DMAD
 with phosphido and alkylideneamido rhenium complexes
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049021i
_journal_year                    2005
_chemical_formula_sum            'C40 H36 Au2 Cl8 F12 N Tl'
_chemical_formula_weight         1640.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.925(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2466(1)
_cell_length_b                   28.2173(4)
_cell_length_c                   15.1129(2)
_cell_measurement_temperature    223(2)
_cell_volume                     4940.19(10)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    2.206
_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/n'
_cod_database_code               4060313
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Tl Tl 0.25012(4) 0.00953(2) 0.00919(4) 0.05056(19) Uani 1 1 d . . .
Au1 Au 0.5000 0.0000 0.0000 0.0556(2) Uani 1 2 d S . .
Au2 Au 0.0000 0.0000 0.0000 0.0544(2) Uani 1 2 d S . .
Au3 Au 0.21811(5) 0.063718(18) 0.16749(4) 0.0488(2) Uani 1 1 d . . .
C1 C 0.4507(10) 0.0549(5) -0.0944(9) 0.055(3) Uani 1 1 d DU . .
C2 C 0.5128(11) 0.0960(5) -0.0814(9) 0.059(3) Uani 1 1 d DU . .
C3 C 0.4844(14) 0.1348(5) -0.1415(11) 0.067(3) Uani 1 1 d DU . .
C4 C 0.3877(14) 0.1306(6) -0.2184(11) 0.083(4) Uani 1 1 d DU . .
C5 C 0.3230(16) 0.0905(7) -0.2351(11) 0.081(4) Uani 1 1 d DU . .
C6 C 0.3540(13) 0.0533(6) -0.1719(10) 0.065(3) Uani 1 1 d DU . .
F1 F 0.6159(8) 0.1013(3) -0.0010(6) 0.073(2) Uani 1 1 d DU . .
Cl2 Cl 0.5660(6) 0.18669(16) -0.1198(4) 0.0991(16) Uani 1 1 d D . .
F3 F 0.3550(12) 0.1708(5) -0.2792(8) 0.115(4) Uani 1 1 d DU . .
Cl4 Cl 0.1999(5) 0.0876(3) -0.3309(4) 0.128(2) Uani 1 1 d D . .
F5 F 0.2848(9) 0.0128(4) -0.1943(7) 0.081(3) Uani 1 1 d DU . .
C11 C -0.0383(10) 0.0704(5) -0.0378(9) 0.060(3) Uani 1 1 d DU . .
C12 C -0.0831(9) 0.1008(5) 0.0137(10) 0.064(3) Uani 1 1 d DU . .
C13 C -0.1037(11) 0.1481(5) -0.0078(12) 0.075(4) Uani 1 1 d DU . .
C14 C -0.0807(15) 0.1655(7) -0.0844(11) 0.088(4) Uani 1 1 d DU . .
C15 C -0.0366(14) 0.1367(6) -0.1380(12) 0.081(4) Uani 1 1 d DU . .
C16 C -0.0124(14) 0.0896(6) -0.1132(11) 0.074(4) Uani 1 1 d DU . .
F6 F -0.1063(8) 0.0837(3) 0.0924(6) 0.072(2) Uani 1 1 d DU . .
Cl7 Cl -0.1510(6) 0.1854(2) 0.0597(5) 0.122(2) Uani 1 1 d D . .
F8 F -0.1018(11) 0.2129(4) -0.1075(10) 0.124(4) Uani 1 1 d DU . .
Cl9 Cl -0.0053(6) 0.1583(3) -0.2334(5) 0.136(3) Uani 1 1 d D . .
F10 F 0.0408(12) 0.0611(4) -0.1648(8) 0.107(4) Uani 1 1 d DU . .
C21 C 0.2101(9) 0.1304(4) 0.1106(8) 0.048(3) Uani 1 1 d DU . .
C22 C 0.1702(9) 0.1660(4) 0.1561(8) 0.054(3) Uani 1 1 d DU . .
C23 C 0.1606(11) 0.2129(4) 0.1317(10) 0.061(3) Uani 1 1 d DU . .
C24 C 0.1927(12) 0.2257(5) 0.0549(9) 0.060(3) Uani 1 1 d DU . .
C25 C 0.2341(12) 0.1926(5) 0.0049(9) 0.058(3) Uani 1 1 d DU . .
C26 C 0.2404(11) 0.1467(4) 0.0347(9) 0.048(3) Uani 1 1 d DU . .
F11 F 0.1356(8) 0.1537(3) 0.2293(6) 0.071(2) Uani 1 1 d DU . .
Cl12 Cl 0.1119(6) 0.25424(15) 0.1929(4) 0.1056(18) Uani 1 1 d D . .
F13 F 0.1894(10) 0.2714(3) 0.0295(7) 0.088(3) Uani 1 1 d DU . .
Cl14 Cl 0.2715(5) 0.20970(17) -0.0898(3) 0.0854(13) Uani 1 1 d D . .
F15 F 0.2795(9) 0.1142(3) -0.0147(7) 0.080(3) Uani 1 1 d DU . .
C31 C 0.2188(11) 0.0035(5) 0.2453(9) 0.058(4) Uani 1 1 d DU . .
C32 C 0.2752(10) -0.0395(4) 0.2430(8) 0.058(3) Uani 1 1 d DU . .
C33 C 0.2733(12) -0.0774(5) 0.2992(9) 0.063(4) Uani 1 1 d DU . .
C34 C 0.2117(14) -0.0731(5) 0.3602(10) 0.071(4) Uani 1 1 d DU . .
C35 C 0.1558(18) -0.0321(6) 0.3681(11) 0.084(5) Uani 1 1 d DU . .
C36 C 0.1597(16) 0.0050(5) 0.3099(11) 0.072(5) Uani 1 1 d DU . .
F16 F 0.3336(9) -0.0447(3) 0.1831(6) 0.073(3) Uani 1 1 d DU . .
Cl17 Cl 0.3446(5) -0.12837(16) 0.2949(3) 0.0976(17) Uani 1 1 d D . .
F18 F 0.2090(11) -0.1090(4) 0.4186(7) 0.099(3) Uani 1 1 d DU . .
Cl19 Cl 0.0787(6) -0.0276(2) 0.4450(4) 0.117(2) Uani 1 1 d D . .
F20 F 0.1022(11) 0.0452(4) 0.3161(8) 0.102(4) Uani 1 1 d DU . .
N N 0.4078(10) -0.1286(5) 0.6873(9) 0.068(3) Uani 1 1 d U . .
C41 C 0.2761(12) -0.1329(6) 0.6524(11) 0.066(4) Uani 1 1 d U . .
H41A H 0.2572 -0.1667 0.6382 0.079 Uiso 1 1 calc R . .
H41B H 0.2475 -0.1155 0.5924 0.079 Uiso 1 1 calc R . .
C42 C 0.2056(14) -0.1157(7) 0.7143(13) 0.077(5) Uani 1 1 d U . .
H42A H 0.2114 -0.0808 0.7203 0.093 Uiso 1 1 calc R . .
H42B H 0.2385 -0.1295 0.7776 0.093 Uiso 1 1 calc R . .
C43 C 0.0752(15) -0.1303(8) 0.6721(16) 0.093(6) Uani 1 1 d U . .
H43A H 0.0309 -0.1161 0.7098 0.111 Uiso 1 1 calc R . .
H43B H 0.0431 -0.1180 0.6074 0.111 Uiso 1 1 calc R . .
C44 C 0.064(2) -0.1811(10) 0.672(3) 0.159(13) Uani 1 1 d U . .
H44A H 0.0981 -0.1947 0.6271 0.239 Uiso 1 1 calc R . .
H44B H -0.0182 -0.1895 0.6529 0.239 Uiso 1 1 calc R . .
H44C H 0.1036 -0.1935 0.7343 0.239 Uiso 1 1 calc R . .
C45 C 0.4462(13) -0.1517(7) 0.6115(10) 0.069(4) Uani 1 1 d U . .
H45A H 0.4053 -0.1360 0.5513 0.083 Uiso 1 1 calc R . .
H45B H 0.4214 -0.1853 0.6059 0.083 Uiso 1 1 calc R . .
C46 C 0.5763(14) -0.1502(8) 0.6264(12) 0.089(6) Uani 1 1 d U . .
H46A H 0.6044 -0.1171 0.6353 0.106 Uiso 1 1 calc R . .
H46B H 0.6189 -0.1686 0.6828 0.106 Uiso 1 1 calc R . .
C47 C 0.5952(14) -0.1710(7) 0.5421(12) 0.079(5) Uani 1 1 d U . .
H47A H 0.5643 -0.2037 0.5331 0.095 Uiso 1 1 calc R . .
H47B H 0.5519 -0.1522 0.4865 0.095 Uiso 1 1 calc R . .
C48 C 0.7168(16) -0.1720(11) 0.5493(16) 0.122(9) Uani 1 1 d U . .
H48A H 0.7461 -0.1395 0.5528 0.182 Uiso 1 1 calc R . .
H48B H 0.7253 -0.1879 0.4942 0.182 Uiso 1 1 calc R . .
H48C H 0.7607 -0.1894 0.6058 0.182 Uiso 1 1 calc R . .
C49 C 0.4380(15) -0.0758(7) 0.6965(13) 0.084(4) Uani 1 1 d U . .
H49A H 0.4093 -0.0624 0.7454 0.101 Uiso 1 1 calc R . .
H49B H 0.5232 -0.0730 0.7196 0.101 Uiso 1 1 calc R . .
C50 C 0.394(2) -0.0461(7) 0.6130(14) 0.098(6) Uani 1 1 d U . .
H50A H 0.3091 -0.0441 0.5945 0.118 Uiso 1 1 calc R . .
H50B H 0.4143 -0.0607 0.5608 0.118 Uiso 1 1 calc R . .
C51 C 0.445(2) 0.0029(8) 0.6308(18) 0.115(7) Uani 1 1 d U . .
H51A H 0.4268 0.0167 0.6847 0.138 Uiso 1 1 calc R . .
H51B H 0.5297 0.0005 0.6481 0.138 Uiso 1 1 calc R . .
C52 C 0.403(3) 0.0341(9) 0.553(2) 0.151(11) Uani 1 1 d U . .
H52A H 0.4264 0.0221 0.5010 0.226 Uiso 1 1 calc R . .
H52B H 0.4365 0.0657 0.5709 0.226 Uiso 1 1 calc R . .
H52C H 0.3191 0.0359 0.5342 0.226 Uiso 1 1 calc R . .
C53 C 0.4592(15) -0.1528(8) 0.7813(11) 0.088(4) Uani 1 1 d U . .
H53A H 0.4391 -0.1340 0.8291 0.106 Uiso 1 1 calc R . .
H53B H 0.5444 -0.1524 0.7979 0.106 Uiso 1 1 calc R . .
C54 C 0.421(2) -0.2041(9) 0.7870(13) 0.110(7) Uani 1 1 d U . .
H54A H 0.3357 -0.2057 0.7635 0.132 Uiso 1 1 calc R . .
H54B H 0.4508 -0.2243 0.7464 0.132 Uiso 1 1 calc R . .
C55 C 0.464(2) -0.2224(11) 0.8846(14) 0.131(9) Uani 1 1 d U . .
H55A H 0.4414 -0.1996 0.9253 0.157 Uiso 1 1 calc R . .
H55B H 0.5493 -0.2230 0.9049 0.157 Uiso 1 1 calc R . .
C56 C 0.423(3) -0.2701(11) 0.9008(18) 0.151(11) Uani 1 1 d U . .
H56A H 0.3403 -0.2730 0.8667 0.226 Uiso 1 1 calc R . .
H56B H 0.4367 -0.2745 0.9679 0.226 Uiso 1 1 calc R . .
H56C H 0.4653 -0.2944 0.8787 0.226 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
Tl Au3 2.9704(7) . ?
Tl Au2 3.0329(5) . ?
Tl Au1 3.1196(5) . ?
Au1 C1 2.060(14) 3_655 ?
Au1 C1 2.060(14) . ?
Au1 Tl 3.1196(5) 3_655 ?
Au2 C11 2.077(15) . ?
Au2 C11 2.077(15) 3 ?
Au2 Tl 3.0329(5) 3 ?
Au3 C21 2.058(13) . ?
Au3 C31 2.065(14) . ?
C1 C2 1.364(15) . ?
C1 C6 1.370(16) . ?
C2 C3 1.394(17) . ?
C2 F1 1.448(17) . ?
C3 C4 1.369(18) . ?
C3 Cl2 1.743(16) . ?
C4 C5 1.356(18) . ?
C4 F3 1.43(2) . ?
C5 C6 1.386(19) . ?
C5 Cl4 1.721(17) . ?
C6 F5 1.398(18) . ?
C11 C12 1.385(16) . ?
C11 C16 1.389(16) . ?
C12 C13 1.378(19) . ?
C12 F6 1.396(18) . ?
C13 C14 1.368(18) . ?
C13 Cl7 1.694(18) . ?
C14 C15 1.376(19) . ?
C14 F8 1.39(2) . ?
C15 C16 1.385(19) . ?
C15 Cl9 1.719(18) . ?
C16 F10 1.42(2) . ?
C21 C22 1.392(14) . ?
C21 C26 1.393(14) . ?
C22 F11 1.351(15) . ?
C22 C23 1.370(16) . ?
C23 C24 1.388(15) . ?
C23 Cl12 1.712(14) . ?
C24 F13 1.342(16) . ?
C24 C25 1.396(15) . ?
C25 C26 1.365(16) . ?
C25 Cl14 1.708(14) . ?
C26 F15 1.363(15) . ?
C31 C36 1.392(16) . ?
C31 C32 1.402(15) . ?
C32 F16 1.331(15) . ?
C32 C33 1.371(17) . ?
C33 C34 1.373(16) . ?
C33 Cl17 1.693(14) . ?
C34 F18 1.353(17) . ?
C34 C35 1.370(16) . ?
C35 C36 1.376(18) . ?
C35 Cl19 1.723(15) . ?
C36 F20 1.356(16) . ?
N C45 1.519(18) . ?
N C53 1.52(2) . ?
N C41 1.530(18) . ?
N C49 1.53(2) . ?
C41 C42 1.54(2) . ?
C42 C43 1.57(2) . ?
C43 C44 1.44(3) . ?
C45 C46 1.54(2) . ?
C46 C47 1.49(2) . ?
C47 C48 1.46(2) . ?
C49 C50 1.46(3) . ?
C50 C51 1.50(3) . ?
C51 C52 1.42(4) . ?
C53 C54 1.53(3) . ?
C54 C55 1.49(3) . ?
C55 C56 1.48(4) . ?
