#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178512 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/15/4061530.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_4061530
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0503085
_journal_year                    2005
_chemical_formula_sum            'C62 H76 Au2 Ge2 I2 N4 P4 Si4'
_chemical_formula_weight         1906.42
_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                 102.3640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2291(9)
_cell_length_b                   23.2249(13)
_cell_length_c                   24.2098(14)
_cell_measurement_temperature    293(2)
_cell_volume                     8913.5(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.421
_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               4061530
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
Au1 Au 0.31500(3) 0.33230(2) 0.63525(2) 0.04517(17) Uani 1 1 d . . .
Au2 Au 0.36712(3) 0.27674(2) 0.75364(2) 0.04568(17) Uani 1 1 d . . .
Ge1 Ge 0.18781(8) 0.32512(6) 0.66468(6) 0.0455(3) Uani 1 1 d D . .
Ge2 Ge 0.46472(8) 0.24043(6) 0.70399(6) 0.0428(3) Uani 1 1 d D . .
I1 I 0.13849(7) 0.43433(4) 0.66781(5) 0.0809(4) Uani 1 1 d . . .
I2 I 0.61260(6) 0.28238(5) 0.75629(5) 0.0791(3) Uani 1 1 d . . .
P1 P 0.0659(2) 0.25754(15) 0.67836(17) 0.0534(9) Uani 1 1 d . . .
P2 P 0.1988(2) 0.27829(14) 0.79415(16) 0.0479(8) Uani 1 1 d . . .
P3 P 0.4884(2) 0.16142(14) 0.63277(15) 0.0448(8) Uani 1 1 d . . .
P4 P 0.4524(2) 0.28816(14) 0.57744(14) 0.0426(8) Uani 1 1 d . . .
Si1 Si 0.0511(3) 0.2771(2) 0.5502(2) 0.0774(13) Uani 1 1 d . . .
Si2 Si 0.3345(3) 0.3611(2) 0.8548(2) 0.0712(12) Uani 1 1 d . . .
Si3 Si 0.4795(3) 0.10537(19) 0.7489(2) 0.0696(12) Uani 1 1 d . . .
Si4 Si 0.4696(3) 0.41372(18) 0.6196(2) 0.0715(13) Uani 1 1 d . . .
N1 N 0.0860(6) 0.2882(5) 0.6216(5) 0.056(3) Uani 1 1 d . . .
N2 N 0.2902(6) 0.3099(5) 0.8062(4) 0.048(3) Uani 1 1 d . . .
N3 N 0.4924(6) 0.1588(4) 0.7002(5) 0.048(3) Uani 1 1 d . . .
N4 N 0.4284(6) 0.3453(4) 0.6069(5) 0.047(3) Uani 1 1 d . . .
C1 C -0.0620(13) 0.2641(13) 0.5320(10) 0.154(11) Uani 1 1 d . . .
H1A H -0.0749 0.2299 0.5507 0.231 Uiso 1 1 calc R . .
H1B H -0.0797 0.2593 0.4918 0.231 Uiso 1 1 calc R . .
H1C H -0.0911 0.2963 0.5438 0.231 Uiso 1 1 calc R . .
C2 C 0.0724(16) 0.3422(10) 0.5142(9) 0.135(9) Uani 1 1 d . . .
H2A H 0.1318 0.3503 0.5236 0.202 Uiso 1 1 calc R . .
H2B H 0.0420 0.3738 0.5258 0.202 Uiso 1 1 calc R . .
H2C H 0.0548 0.3369 0.4740 0.202 Uiso 1 1 calc R . .
C3 C 0.1074(14) 0.2175(8) 0.5273(9) 0.111(7) Uani 1 1 d . . .
H3A H 0.1669 0.2250 0.5369 0.167 Uiso 1 1 calc R . .
H3B H 0.0897 0.2130 0.4871 0.167 Uiso 1 1 calc R . .
H3C H 0.0954 0.1828 0.5457 0.167 Uiso 1 1 calc R . .
C4 C 0.1560(7) 0.2821(5) 0.7215(4) 0.051(3) Uani 1 1 d D . .
C5 C 0.4506(12) 0.3526(17) 0.8695(12) 0.23(2) Uani 1 1 d . . .
H5A H 0.4651 0.3135 0.8802 0.343 Uiso 1 1 calc R . .
H5B H 0.4759 0.3779 0.8998 0.343 Uiso 1 1 calc R . .
H5C H 0.4710 0.3620 0.8362 0.343 Uiso 1 1 calc R . .
C6 C 0.299(2) 0.4348(10) 0.8343(15) 0.215(17) Uani 1 1 d . . .
H6A H 0.2390 0.4364 0.8267 0.323 Uiso 1 1 calc R . .
H6B H 0.3188 0.4456 0.8010 0.323 Uiso 1 1 calc R . .
H6C H 0.3223 0.4608 0.8645 0.323 Uiso 1 1 calc R . .
C7 C 0.3059(14) 0.3575(11) 0.9237(8) 0.121(8) Uani 1 1 d . . .
H7A H 0.2458 0.3612 0.9188 0.181 Uiso 1 1 calc R . .
H7B H 0.3331 0.3881 0.9473 0.181 Uiso 1 1 calc R . .
H7C H 0.3236 0.3211 0.9412 0.181 Uiso 1 1 calc R . .
C11 C -0.0328(8) 0.2843(6) 0.6935(7) 0.065(4) Uani 1 1 d . . .
C12 C -0.0655(9) 0.3342(7) 0.6676(8) 0.080(5) Uani 1 1 d . . .
H12A H -0.0411 0.3511 0.6401 0.096 Uiso 1 1 calc R . .
C13 C -0.1355(12) 0.3599(10) 0.6825(11) 0.110(7) Uani 1 1 d . . .
H13A H -0.1566 0.3944 0.6656 0.132 Uiso 1 1 calc R . .
C14 C -0.1729(11) 0.3345(11) 0.7216(13) 0.126(9) Uani 1 1 d . . .
H14A H -0.2213 0.3509 0.7297 0.151 Uiso 1 1 calc R . .
C15 C -0.1382(13) 0.2816(12) 0.7515(14) 0.152(13) Uani 1 1 d . . .
H15A H -0.1604 0.2649 0.7801 0.182 Uiso 1 1 calc R . .
C16 C -0.0698(10) 0.2590(8) 0.7332(9) 0.096(6) Uani 1 1 d . . .
H16A H -0.0474 0.2244 0.7489 0.115 Uiso 1 1 calc R . .
C21 C 0.0565(8) 0.1807(6) 0.6708(7) 0.064(4) Uani 1 1 d . . .
C22 C -0.0200(10) 0.1539(7) 0.6618(12) 0.123(9) Uani 1 1 d . . .
H22A H -0.0697 0.1748 0.6582 0.148 Uiso 1 1 calc R . .
C23 C -0.0208(14) 0.0950(10) 0.6583(17) 0.190(17) Uani 1 1 d . . .
H23A H -0.0729 0.0766 0.6498 0.228 Uiso 1 1 calc R . .
C24 C 0.0488(13) 0.0620(9) 0.6662(12) 0.137(10) Uani 1 1 d . . .
H24A H 0.0451 0.0220 0.6663 0.164 Uiso 1 1 calc R . .
C25 C 0.1242(11) 0.0888(8) 0.6740(9) 0.101(7) Uani 1 1 d . . .
H25A H 0.1735 0.0674 0.6771 0.121 Uiso 1 1 calc R . .
C26 C 0.1277(10) 0.1507(7) 0.6775(8) 0.078(5) Uani 1 1 d . . .
H26A H 0.1795 0.1695 0.6843 0.094 Uiso 1 1 calc R . .
C31 C 0.1263(9) 0.3110(6) 0.8323(6) 0.056(3) Uani 1 1 d . . .
C32 C 0.0881(10) 0.3596(6) 0.8135(7) 0.067(4) Uani 1 1 d . . .
H32A H 0.0985 0.3773 0.7813 0.081 Uiso 1 1 calc R . .
C33 C 0.0303(12) 0.3844(7) 0.8438(9) 0.088(5) Uani 1 1 d . . .
H33A H 0.0039 0.4186 0.8300 0.105 Uiso 1 1 calc R . .
C34 C 0.0120(11) 0.3625(8) 0.8893(8) 0.084(5) Uani 1 1 d . . .
H34A H -0.0253 0.3804 0.9080 0.100 Uiso 1 1 calc R . .
C35 C 0.0498(14) 0.3129(10) 0.9076(9) 0.108(7) Uani 1 1 d . . .
H35A H 0.0366 0.2949 0.9389 0.129 Uiso 1 1 calc R . .
C36 C 0.1093(12) 0.2873(7) 0.8804(8) 0.088(5) Uani 1 1 d . . .
H36A H 0.1371 0.2539 0.8953 0.105 Uiso 1 1 calc R . .
C41 C 0.2120(10) 0.2052(6) 0.8206(6) 0.061(4) Uani 1 1 d . . .
C42 C 0.1485(13) 0.1674(7) 0.8113(8) 0.091(6) Uani 1 1 d . . .
H42A H 0.0954 0.1788 0.7916 0.109 Uiso 1 1 calc R . .
C43 C 0.1619(19) 0.1070(8) 0.8322(10) 0.118(8) Uani 1 1 d . . .
H43A H 0.1168 0.0813 0.8256 0.141 Uiso 1 1 calc R . .
C44 C 0.234(2) 0.0899(11) 0.8592(11) 0.138(12) Uani 1 1 d . . .
H44A H 0.2423 0.0530 0.8741 0.166 Uiso 1 1 calc R . .
C45 C 0.2960(18) 0.1259(12) 0.8649(14) 0.182(17) Uani 1 1 d . . .
H45A H 0.3501 0.1124 0.8802 0.218 Uiso 1 1 calc R . .
C46 C 0.2863(13) 0.1865(8) 0.8487(8) 0.091(6) Uani 1 1 d . . .
H46A H 0.3318 0.2116 0.8581 0.109 Uiso 1 1 calc R . .
C51 C 0.5550(15) 0.0418(7) 0.7398(9) 0.122(8) Uani 1 1 d . . .
H51A H 0.6121 0.0556 0.7464 0.183 Uiso 1 1 calc R . .
H51B H 0.5392 0.0268 0.7020 0.183 Uiso 1 1 calc R . .
H51C H 0.5508 0.0119 0.7664 0.183 Uiso 1 1 calc R . .
C52 C 0.5191(14) 0.1408(9) 0.8217(7) 0.108(7) Uani 1 1 d . . .
H52A H 0.5775 0.1510 0.8261 0.163 Uiso 1 1 calc R . .
H52B H 0.5130 0.1142 0.8510 0.163 Uiso 1 1 calc R . .
H52C H 0.4866 0.1748 0.8245 0.163 Uiso 1 1 calc R . .
C53 C 0.3596(12) 0.0822(10) 0.7361(9) 0.116(7) Uani 1 1 d . . .
H53A H 0.3260 0.1149 0.7415 0.174 Uiso 1 1 calc R . .
H53B H 0.3533 0.0525 0.7625 0.174 Uiso 1 1 calc R . .
H53C H 0.3414 0.0680 0.6983 0.174 Uiso 1 1 calc R . .
C54 C 0.4636(8) 0.2330(5) 0.62732(13) 0.045(3) Uani 1 1 d D . .
C55 C 0.4219(18) 0.4637(10) 0.5640(11) 0.167(13) Uani 1 1 d . . .
H55A H 0.4338 0.4513 0.5287 0.251 Uiso 1 1 calc R . .
H55B H 0.4448 0.5015 0.5729 0.251 Uiso 1 1 calc R . .
H55C H 0.3620 0.4646 0.5610 0.251 Uiso 1 1 calc R . .
C56 C 0.4445(13) 0.4406(8) 0.6877(10) 0.121(8) Uani 1 1 d . . .
H56A H 0.3847 0.4393 0.6849 0.182 Uiso 1 1 calc R . .
H56B H 0.4640 0.4796 0.6943 0.182 Uiso 1 1 calc R . .
H56C H 0.4722 0.4167 0.7184 0.182 Uiso 1 1 calc R . .
C57 C 0.5856(10) 0.4175(8) 0.6280(11) 0.115(8) Uani 1 1 d . . .
H57A H 0.6010 0.4037 0.5942 0.173 Uiso 1 1 calc R . .
H57B H 0.6121 0.3940 0.6595 0.173 Uiso 1 1 calc R . .
H57C H 0.6039 0.4567 0.6348 0.173 Uiso 1 1 calc R . .
C61 C 0.5876(8) 0.1426(6) 0.6162(6) 0.055(3) Uani 1 1 d . . .
C62 C 0.6645(8) 0.1495(7) 0.6563(7) 0.068(4) Uani 1 1 d . . .
H62A H 0.6630 0.1583 0.6936 0.082 Uiso 1 1 calc R . .
C63 C 0.7376(10) 0.1436(9) 0.6422(9) 0.096(6) Uani 1 1 d . . .
H63A H 0.7869 0.1456 0.6700 0.115 Uiso 1 1 calc R . .
C64 C 0.7425(12) 0.1344(10) 0.5851(11) 0.107(7) Uani 1 1 d . . .
H64A H 0.7950 0.1334 0.5756 0.128 Uiso 1 1 calc R . .
C65 C 0.6739(12) 0.1272(8) 0.5453(9) 0.092(6) Uani 1 1 d . . .
H65A H 0.6783 0.1198 0.5083 0.111 Uiso 1 1 calc R . .
C66 C 0.5930(10) 0.1307(7) 0.5591(7) 0.070(4) Uani 1 1 d . . .
H66A H 0.5443 0.1254 0.5313 0.084 Uiso 1 1 calc R . .
C71 C 0.4128(8) 0.1107(6) 0.5945(6) 0.055(3) Uani 1 1 d . . .
C72 C 0.3318(10) 0.1250(7) 0.5810(8) 0.079(5) Uani 1 1 d . . .
H72A H 0.3148 0.1619 0.5884 0.095 Uiso 1 1 calc R . .
C73 C 0.2718(11) 0.0839(9) 0.5554(9) 0.105(7) Uani 1 1 d . . .
H73A H 0.2162 0.0957 0.5426 0.126 Uiso 1 1 calc R . .
C74 C 0.2910(17) 0.0296(10) 0.5490(11) 0.128(9) Uani 1 1 d . . .
H74A H 0.2499 0.0023 0.5353 0.154 Uiso 1 1 calc R . .
C75 C 0.3751(16) 0.0155(8) 0.5634(10) 0.114(8) Uani 1 1 d . . .
H75A H 0.3908 -0.0221 0.5574 0.137 Uiso 1 1 calc R . .
C76 C 0.4367(11) 0.0539(7) 0.5861(8) 0.085(5) Uani 1 1 d . . .
H76A H 0.4930 0.0428 0.5957 0.102 Uiso 1 1 calc R . .
C81 C 0.5478(8) 0.2991(5) 0.5497(5) 0.046(3) Uani 1 1 d . . .
C82 C 0.6267(9) 0.2821(6) 0.5818(7) 0.065(4) Uani 1 1 d . . .
H82A H 0.6307 0.2640 0.6165 0.078 Uiso 1 1 calc R . .
C83 C 0.6966(9) 0.2924(7) 0.5616(9) 0.076(5) Uani 1 1 d . . .
H83A H 0.7489 0.2815 0.5831 0.091 Uiso 1 1 calc R . .
C84 C 0.6928(11) 0.3178(9) 0.5116(9) 0.088(6) Uani 1 1 d . . .
H84A H 0.7417 0.3241 0.4982 0.106 Uiso 1 1 calc R . .
C85 C 0.6174(11) 0.3343(8) 0.4810(8) 0.084(5) Uani 1 1 d . . .
H85A H 0.6146 0.3531 0.4467 0.101 Uiso 1 1 calc R . .
C86 C 0.5454(10) 0.3240(7) 0.4991(7) 0.075(5) Uani 1 1 d . . .
H86A H 0.4938 0.3342 0.4764 0.090 Uiso 1 1 calc R . .
C91 C 0.3739(8) 0.2729(6) 0.5140(5) 0.049(3) Uani 1 1 d . . .
C92 C 0.3095(9) 0.3093(8) 0.4935(6) 0.071(4) Uani 1 1 d . . .
H92A H 0.3043 0.3439 0.5117 0.086 Uiso 1 1 calc R . .
C93 C 0.2509(11) 0.2940(15) 0.4443(10) 0.139(11) Uani 1 1 d . . .
H93A H 0.2065 0.3189 0.4302 0.166 Uiso 1 1 calc R . .
C94 C 0.2574(17) 0.2400(13) 0.4145(11) 0.127(9) Uani 1 1 d . . .
H94A H 0.2192 0.2294 0.3817 0.152 Uiso 1 1 calc R . .
C95 C 0.3192(15) 0.2088(10) 0.4371(9) 0.104(7) Uani 1 1 d . . .
H95A H 0.3259 0.1738 0.4199 0.124 Uiso 1 1 calc R . .
C96 C 0.3766(11) 0.2227(7) 0.4850(7) 0.073(4) Uani 1 1 d . . .
H96A H 0.4199 0.1967 0.4986 0.088 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
Au1 N4 2.119(10) . ?
Au1 Ge1 2.3295(14) . ?
Au1 Au2 3.0916(7) . ?
Au2 N2 2.111(10) . ?
Au2 Ge2 2.3411(14) . ?
Ge1 C4 1.8604(10) . ?
Ge1 N1 1.953(10) . ?
Ge1 P1 2.602(4) . ?
Ge1 I1 2.6658(17) . ?
Ge2 C54 1.8604(10) . ?
Ge2 N3 1.955(10) . ?
Ge2 P3 2.602(4) . ?
Ge2 I2 2.6477(16) . ?
P1 N1 1.641(13) . ?
P1 C4 1.703(13) . ?
P1 C21 1.797(14) . ?
P1 C11 1.826(14) . ?
P2 N2 1.624(10) . ?
P2 C4 1.750(10) . ?
P2 C41 1.810(15) . ?
P2 C31 1.811(14) . ?
P3 N3 1.622(11) . ?
P3 C54 1.708(12) . ?
P3 C61 1.795(13) . ?
P3 C71 1.807(13) . ?
P4 N4 1.593(11) . ?
P4 C54 1.744(10) . ?
P4 C91 1.809(13) . ?
P4 C81 1.830(12) . ?
Si1 N1 1.720(13) . ?
Si1 C3 1.81(2) . ?
Si1 C2 1.81(2) . ?
Si1 C1 1.82(2) . ?
Si2 N2 1.717(11) . ?
Si2 C7 1.83(2) . ?
Si2 C6 1.84(3) . ?
Si2 C5 1.85(2) . ?
Si3 N3 1.754(11) . ?
Si3 C52 1.928(19) . ?
Si3 C51 1.961(18) . ?
Si3 C53 1.978(19) . ?
Si4 N4 1.726(11) . ?
Si4 C55 1.82(2) . ?
Si4 C57 1.852(16) . ?
Si4 C56 1.89(2) . ?
C11 C16 1.37(2) . ?
C11 C12 1.37(2) . ?
C12 C13 1.40(2) . ?
C13 C14 1.37(3) . ?
C14 C15 1.48(3) . ?
C15 C16 1.38(3) . ?
C21 C26 1.33(2) . ?
C21 C22 1.364(19) . ?
C22 C23 1.37(3) . ?
C23 C24 1.34(3) . ?
C24 C25 1.35(2) . ?
C25 C26 1.44(2) . ?
C31 C32 1.320(19) . ?
C31 C36 1.37(2) . ?
C32 C33 1.43(2) . ?
C33 C34 1.30(2) . ?
C34 C35 1.33(2) . ?
C35 C36 1.41(2) . ?
C41 C46 1.33(2) . ?
C41 C42 1.34(2) . ?
C42 C43 1.49(3) . ?
C43 C44 1.28(3) . ?
C44 C45 1.29(4) . ?
C45 C46 1.46(3) . ?
C61 C62 1.416(18) . ?
C61 C66 1.43(2) . ?
C62 C63 1.31(2) . ?
C63 C64 1.42(3) . ?
C64 C65 1.32(3) . ?
C65 C66 1.42(2) . ?
C71 C72 1.33(2) . ?
C71 C76 1.40(2) . ?
C72 C73 1.41(2) . ?
C73 C74 1.32(3) . ?
C74 C75 1.37(3) . ?
C75 C76 1.36(2) . ?
C81 C86 1.35(2) . ?
C81 C82 1.404(19) . ?
C82 C83 1.35(2) . ?
C83 C84 1.34(2) . ?
C84 C85 1.34(2) . ?
C85 C86 1.36(2) . ?
C91 C92 1.354(19) . ?
C91 C96 1.37(2) . ?
C92 C93 1.40(3) . ?
C93 C94 1.46(4) . ?
C94 C95 1.26(3) . ?
C95 C96 1.36(2) . ?
