#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2000023.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_2000023
_chemical_formula_sum 'C104 H190 N2 P4 S8 W6'
_journal_volume 39
_journal_year 2000
_journal_page_first 2747
_journal_name_full 'Inorg.Chem.'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
"S.Jin"
"D.Venkataraman"
"F.J.DiSalvo"
_cell_volume  11282.464
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.738
_diffrn_ambient_temperature 173
_refine_ls_R_factor_gt 0.0365
_refine_ls_wR_factor_gt 0.0365
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,1/2+z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-1/2-z
8 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 31.2094(2)
_cell_length_b 13.1764(2)
_cell_length_c 29.4518(5)
_cell_angle_alpha 90
_cell_angle_beta 111.321(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
P 1.05
S 1.02
W 1.37
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
W1 W 0.97804(1) 0.05042(2) 0.20129(1)
W2 W 0.94201(1) -0.05282(2) 0.25766(1)
W3 W 0.97914(1) -0.15221(1) 0.20168(1)
S1 S 0.90814(4) -0.05374(10) 0.16842(4)
S2 S 0.94789(4) 0.13327(9) 0.25767(4)
S3 S 0.94740(4) -0.24047(10) 0.25589(4)
S4 S 1.01401(4) -0.05031(10) 0.15473(4)
P1 P 0.94151(4) 0.17524(9) 0.12933(4)
P2 P 0.86280(4) -0.06613(10) 0.26795(4)
N1 N 0.95234(14) -0.2627(3) 0.13902(13)
C1 C 0.9642(2) 0.3073(4) 0.1353(2)
H1 H 0.9459(2) 0.3443(4) 0.1047(2)
C2 C 0.9574(2) 0.3629(4) 0.1777(2)
H2 H 0.9746(2) 0.3276(4) 0.2086(2)
H3 H 0.9244(2) 0.3625(4) 0.1732(2)
C3 C 0.9744(2) 0.4728(4) 0.1802(2)
H4 H 0.9549(2) 0.5096(4) 0.1506(2)
H5 H 0.9712(2) 0.5069(4) 0.2088(2)
C4 C 1.0239(2) 0.4777(4) 0.1842(2)
H6 H 1.0438(2) 0.4473(4) 0.2155(2)
H7 H 1.0331(2) 0.5495(4) 0.1839(2)
C5 C 1.0309(2) 0.4215(4) 0.1424(2)
H8 H 1.0639(2) 0.4226(4) 0.1468(2)
H9 H 1.0135(2) 0.4561(4) 0.1113(2)
C6 C 1.0146(2) 0.3119(4) 0.1401(2)
H10 H 1.0338(2) 0.2757(4) 0.1701(2)
H11 H 1.0183(2) 0.2774(4) 0.1119(2)
C7 C 0.9499(2) 0.1266(4) 0.0733(2)
H12 H 0.9829(2) 0.1052(4) 0.0845(2)
C8 C 0.9222(2) 0.0298(4) 0.0539(2)
H13 H 0.9261(2) -0.0173(4) 0.0813(2)
H14 H 0.8892(2) 0.0470(4) 0.0387(2)
C9 C 0.9378(2) -0.0220(4) 0.0165(2)
H15 H 0.9183(2) -0.0822(4) 0.0033(2)
H16 H 0.9699(2) -0.0454(4) 0.0325(2)
C10 C 0.9347(2) 0.0500(5) -0.0252(2)
H17 H 0.9481(2) 0.0166(5) -0.0472(2)
H18 H 0.9020(2) 0.0649(5) -0.0444(2)
C11 C 0.9601(2) 0.1487(5) -0.0063(2)
H19 H 0.9934(2) 0.1346(5) 0.0092(2)
H20 H 0.9556(2) 0.1953(5) -0.0340(2)
C12 C 0.9433(2) 0.2000(4) 0.0306(2)
H21 H 0.9104(2) 0.2180(4) 0.0149(2)
H22 H 0.9610(2) 0.2631(4) 0.0427(2)
C13 C 0.8778(2) 0.1895(4) 0.1085(2)
H23 H 0.8653(2) 0.1271(4) 0.0889(2)
C14 C 0.8565(2) 0.1891(4) 0.1479(2)
H24 H 0.8702(2) 0.1339(4) 0.1715(2)
H25 H 0.8629(2) 0.2545(4) 0.1657(2)
C15 C 0.8046(2) 0.1734(4) 0.1238(2)
H26 H 0.7986(2) 0.1065(4) 0.1073(2)
H27 H 0.7908(2) 0.1728(4) 0.1492(2)
C16 C 0.7816(2) 0.2560(5) 0.0866(2)
H28 H 0.7487(2) 0.2396(5) 0.0698(2)
H29 H 0.7838(2) 0.3217(5) 0.1036(2)
C17 C 0.8047(2) 0.2651(5) 0.0492(2)
H30 H 0.7917(2) 0.3241(5) 0.0278(2)
H31 H 0.7979(2) 0.2035(5) 0.0286(2)
C18 C 0.8569(2) 0.2781(4) 0.0732(2)
H32 H 0.8640(2) 0.3432(4) 0.0912(2)
H33 H 0.8707(2) 0.2800(4) 0.0478(2)
C19 C 0.8545(2) -0.1768(4) 0.3034(2)
H34 H 0.8477(2) -0.2357(4) 0.2804(2)
C20 C 0.8137(2) -0.1708(5) 0.3205(2)
H35 H 0.8196(2) -0.1177(5) 0.3459(2)
H36 H 0.7856(2) -0.1516(5) 0.2928(2)
C21 C 0.8060(2) -0.2718(6) 0.3411(2)
H37 H 0.7800(2) -0.2655(6) 0.3526(2)
H38 H 0.7977(2) -0.3236(6) 0.3150(2)
C22 C 0.8482(2) -0.3066(5) 0.3830(2)
H39 H 0.8426(2) -0.3748(5) 0.3938(2)
H40 H 0.8544(2) -0.2593(5) 0.4107(2)
C23 C 0.8902(2) -0.3108(4) 0.3678(2)
H41 H 0.8857(2) -0.3644(4) 0.3429(2)
H42 H 0.9179(2) -0.3280(4) 0.3964(2)
C24 C 0.8973(2) -0.2073(4) 0.3467(2)
H43 H 0.9040(2) -0.1547(4) 0.3724(2)
H44 H 0.9239(2) -0.2117(4) 0.3362(2)
C25 C 0.8443(2) 0.0457(4) 0.2944(2)
H45 H 0.8158(2) 0.0265(4) 0.3005(2)
C26 C 0.8818(2) 0.0740(4) 0.3441(2)
H46 H 0.8868(2) 0.0161(4) 0.3669(2)
H47 H 0.9111(2) 0.0879(4) 0.3394(2)
C27 C 0.8677(2) 0.1670(5) 0.3658(2)
H48 H 0.8408(2) 0.1495(5) 0.3746(2)
H49 H 0.8932(2) 0.1865(5) 0.3961(2)
C28 C 0.8555(2) 0.2559(4) 0.3317(2)
H50 H 0.8833(2) 0.2795(4) 0.3261(2)
H51 H 0.8444(2) 0.3124(4) 0.3467(2)
C29 C 0.8187(2) 0.2277(4) 0.2834(2)
H52 H 0.7899(2) 0.2113(4) 0.2887(2)
H53 H 0.8125(2) 0.2866(4) 0.2611(2)
C30 C 0.8328(2) 0.1378(4) 0.2601(2)
H54 H 0.8600(2) 0.1562(4) 0.2522(2)
H55 H 0.8074(2) 0.1201(4) 0.2294(2)
C31 C 0.8155(2) -0.0816(4) 0.2073(2)
H56 H 0.8214(2) -0.0283(4) 0.1861(2)
C32 C 0.8194(2) -0.1824(4) 0.1834(2)
H57 H 0.8520(2) -0.1950(4) 0.1878(2)
H58 H 0.8089(2) -0.2385(4) 0.1991(2)
C33 C 0.7901(2) -0.1793(4) 0.1291(2)
H59 H 0.8019(2) -0.1257(4) 0.1130(2)
H60 H 0.7924(2) -0.2451(4) 0.1139(2)
C34 C 0.7399(2) -0.1577(5) 0.1213(2)
H61 H 0.7270(2) -0.2161(5) 0.1332(2)
H62 H 0.7221(2) -0.1498(5) 0.0860(2)
C35 C 0.7349(2) -0.0617(4) 0.1480(2)
H63 H 0.7436(2) -0.0019(4) 0.1329(2)
H64 H 0.7024(2) -0.0536(4) 0.1447(2)
C36 C 0.7652(2) -0.0662(4) 0.2019(2)
H65 H 0.7552(2) -0.1230(4) 0.2177(2)
H66 H 0.7621(2) -0.0023(4) 0.2182(2)
C37 C 0.9769(2) -0.2855(4) 0.1115(2)
H67 H 1.0080(2) -0.2635(4) 0.1219(2)
C38 C 0.9590(2) -0.3395(4) 0.0684(2)
H68 H 0.9781(2) -0.3528(4) 0.0503(2)
C39 C 0.9147(2) -0.3744(4) 0.0511(2)
C40 C 0.8899(2) -0.3533(4) 0.0808(2)
H69 H 0.8591(2) -0.3768(4) 0.0717(2)
C41 C 0.9094(2) -0.2981(4) 0.1238(2)
H70 H 0.8914(2) -0.2851(4) 0.1431(2)
C42 C 0.8942(2) -0.4308(4) 0.0026(2)
C43 C 0.8468(3) -0.4757(5) -0.0053(2)
H71 H 0.8493(3) -0.5236(5) 0.0210(2)
H72 H 0.8352(3) -0.5112(5) -0.0367(2)
H73 H 0.8255(3) -0.4210(5) -0.0053(2)
C44 C 0.9259(3) -0.5179(5) 0.0017(2)
H74 H 0.9286(3) -0.5652(5) 0.0283(2)
H75 H 0.9564(3) -0.4911(5) 0.0059(2)
H76 H 0.9132(3) -0.5535(5) -0.0295(2)
C45 C 0.8899(2) -0.3571(5) -0.0381(2)
H77 H 0.8695(2) -0.3012(5) -0.0372(2)
H78 H 0.8771(2) -0.3922(5) -0.0695(2)
H79 H 0.9203(2) -0.3301(5) -0.0340(2)
C46 C 0.7010(4) 0.5889(11) -0.0168(5)
H80 H 0.6693(4) 0.5989(11) -0.0393(5)
H81 H 0.7143(4) 0.5301(11) -0.0273(5)
H82 H 0.7192(4) 0.6495(11) -0.0168(5)
C47 C 0.7015(4) 0.5706(9) 0.0338(4)
H83 H 0.6825(4) 0.5107(9) 0.0342(4)
H84 H 0.6892(4) 0.6304(9) 0.0454(4)
C48 C 0.7529(3) 0.5519(6) 0.0667(3)
H85 H 0.7647(3) 0.4914(6) 0.0551(3)
H86 H 0.7718(3) 0.6111(6) 0.0649(3)
H87? H 0.7825(3) 0.5727(6) 0.0670(3)
H88? H 0.7925(3) 0.5527(6) 0.0870(3)
C49 C 0.7565(3) 0.5360(6) 0.1185(3)
H89 H 0.7396(3) 0.4734(6) 0.1200(3)
H90 H 0.7412(3) 0.5934(6) 0.1281(3)
C50 C 0.8053(2) 0.5273(6) 0.1552(3)
H91 H 0.8224(2) 0.5904(6) 0.1549(3)
H92 H 0.8211(2) 0.4703(6) 0.1460(3)
C51 C 0.8054(3) 0.5090(7) 0.2073(3)
H93 H 0.7899(3) 0.5663(7) 0.2168(3)
H94 H 0.7881(3) 0.4462(7) 0.2077(3)
C52 C 0.8527(3) 0.4997(7) 0.2427(3)
H95 H 0.8520(3) 0.4882(7) 0.2753(3)
H96 H 0.8697(3) 0.5622(7) 0.2427(3)
H97 H 0.8679(3) 0.4423(7) 0.2336(3)
C53? C 0.6889(11) 0.6381(30) -0.0011(12)
H98? H 0.6662(11) 0.6298(30) -0.0342(12)
H99? H 0.7102(11) 0.693(3) -0.0009(12)
H100? H 0.6731(11) 0.6549(30) 0.0212(12)
C54? C 0.7169(13) 0.5353(29) 0.0159(13)
H101? H 0.6958(13) 0.4798(29) 0.0166(13)
H102? H 0.7321(13) 0.5164(29) -0.0071(13)
W1F* W 1.02196(1) 0.05042(2) 0.29871(1)
W2F* W 1.05799(1) -0.05282(2) 0.24234(1)
W3F* W 1.02086(1) -0.15221(1) 0.29832(1)
S2F* S 1.05211(4) 0.13327(9) 0.24233(4)
S1F* S 1.09186(4) -0.05374(10) 0.33158(4)
S3F* S 1.05260(4) -0.24047(10) 0.24411(4)
S4F* S 0.98599(4) -0.05031(10) 0.34527(4)
P1F* P 1.05849(4) 0.17524(9) 0.37067(4)
C1F* C 1.0358(2) 0.3073(4) 0.3647(2)
H1F* H 1.0541(2) 0.3443(4) 0.3953(2)
C2F* C 1.0426(2) 0.3629(4) 0.3223(2)
H2F* H 1.0254(2) 0.3276(4) 0.2914(2)
H3F* H 1.0756(2) 0.3625(4) 0.3268(2)
C3F* C 1.0256(2) 0.4728(4) 0.3198(2)
H4F* H 1.0451(2) 0.5096(4) 0.3494(2)
H5F* H 1.0288(2) 0.5069(4) 0.2912(2)
C4F* C 0.9761(2) 0.4777(4) 0.3158(2)
H6F* H 0.9562(2) 0.4473(4) 0.2845(2)
H7F* H 0.9669(2) 0.5495(4) 0.3161(2)
C5F* C 0.9691(2) 0.4215(4) 0.3576(2)
H8F* H 0.9361(2) 0.4226(4) 0.3532(2)
H9F* H 0.9865(2) 0.4561(4) 0.3887(2)
C6F* C 0.9854(2) 0.3119(4) 0.3599(2)
H10F* H 0.9662(2) 0.2757(4) 0.3299(2)
H11F* H 0.9817(2) 0.2774(4) 0.3881(2)
C7F* C 1.0501(2) 0.1266(4) 0.4267(2)
H12F* H 1.0171(2) 0.1052(4) 0.4155(2)
C8F* C 1.0778(2) 0.0298(4) 0.4461(2)
H13F* H 1.0739(2) -0.0173(4) 0.4187(2)
H14F* H 1.1108(2) 0.0470(4) 0.4613(2)
C9F* C 1.0622(2) -0.0220(4) 0.4835(2)
H15F* H 1.0817(2) -0.0822(4) 0.4967(2)
H16F* H 1.0301(2) -0.0454(4) 0.4675(2)
C10F* C 1.0653(2) 0.0500(5) 0.5252(2)
H17F* H 1.0519(2) 0.0166(5) 0.5472(2)
H18F* H 1.0980(2) 0.0649(5) 0.5444(2)
C11F* C 1.0399(2) 0.1487(5) 0.5063(2)
H19F* H 1.0066(2) 0.1346(5) 0.4908(2)
H20F* H 1.0444(2) 0.1953(5) 0.5340(2)
C12F* C 1.0567(2) 0.2000(4) 0.4694(2)
H21F* H 1.0896(2) 0.2180(4) 0.4851(2)
H22F* H 1.0390(2) 0.2631(4) 0.4573(2)
C13F* C 1.1222(2) 0.1895(4) 0.3915(2)
H23F* H 1.1347(2) 0.1271(4) 0.4111(2)
C14F* C 1.1435(2) 0.1891(4) 0.3521(2)
H24F* H 1.1298(2) 0.1339(4) 0.3285(2)
H25F* H 1.1371(2) 0.2545(4) 0.3343(2)
C15F* C 1.1954(2) 0.1734(4) 0.3762(2)
H26F* H 1.2014(2) 0.1065(4) 0.3927(2)
H27F* H 1.2092(2) 0.1728(4) 0.3508(2)
C16F* C 1.2184(2) 0.2560(5) 0.4134(2)
H28F* H 1.2513(2) 0.2396(5) 0.4302(2)
H29F* H 1.2162(2) 0.3217(5) 0.3964(2)
C17F* C 1.1953(2) 0.2651(5) 0.4508(2)
H30F* H 1.2083(2) 0.3241(5) 0.4722(2)
H31F* H 1.2021(2) 0.2035(5) 0.4714(2)
C18F* C 1.1431(2) 0.2781(4) 0.4268(2)
H32F* H 1.1360(2) 0.3432(4) 0.4088(2)
H33F* H 1.1293(2) 0.2800(4) 0.4522(2)
N1F* N 1.04766(14) -0.2627(3) 0.36098(13)
C37F* C 1.0231(2) -0.2855(4) 0.3885(2)
H67F* H 0.9920(2) -0.2635(4) 0.3781(2)
C38F* C 1.0410(2) -0.3395(4) 0.4316(2)
H68F* H 1.0219(2) -0.3528(4) 0.4497(2)
C39F* C 1.0853(2) -0.3744(4) 0.4489(2)
C40F* C 1.1101(2) -0.3533(4) 0.4192(2)
H69F* H 1.1409(2) -0.3768(4) 0.4283(2)
C41F* C 1.0906(2) -0.2981(4) 0.3762(2)
H70F* H 1.1086(2) -0.2851(4) 0.3569(2)
C42F* C 1.1058(2) -0.4308(4) 0.4974(2)
C43F* C 1.1532(3) -0.4757(5) 0.5053(2)
H71F* H 1.1507(3) -0.5236(5) 0.4790(2)
H72F* H 1.1648(3) -0.5112(5) 0.5367(2)
H73F* H 1.1745(3) -0.4210(5) 0.5053(2)
C44F* C 1.0741(3) -0.5179(5) 0.4983(2)
H74F* H 1.0714(3) -0.5652(5) 0.4717(2)
H75F* H 1.0436(3) -0.4911(5) 0.4941(2)
H76F* H 1.0868(3) -0.5535(5) 0.5295(2)
C45F* C 1.1101(2) -0.3571(5) 0.5381(2)
H77F* H 1.1305(2) -0.3012(5) 0.5372(2)
H78F* H 1.1229(2) -0.3922(5) 0.5695(2)
H79F* H 1.0797(2) -0.3301(5) 0.5340(2)
P2F* P 1.13720(4) -0.06613(10) 0.23205(4)
C19F* C 1.1455(2) -0.1768(4) 0.1966(2)
H34F* H 1.1523(2) -0.2357(4) 0.2196(2)
C20F* C 1.1863(2) -0.1708(5) 0.1795(2)
H35F* H 1.1804(2) -0.1177(5) 0.1541(2)
H36F* H 1.2144(2) -0.1516(5) 0.2072(2)
C21F* C 1.1940(2) -0.2718(6) 0.1589(2)
H37F* H 1.2200(2) -0.2655(6) 0.1474(2)
H38F* H 1.2023(2) -0.3236(6) 0.1850(2)
C22F* C 1.1518(2) -0.3066(5) 0.1170(2)
H39F* H 1.1574(2) -0.3748(5) 0.1062(2)
H40F* H 1.1456(2) -0.2593(5) 0.0893(2)
C23F* C 1.1098(2) -0.3108(4) 0.1322(2)
H41F* H 1.1143(2) -0.3644(4) 0.1571(2)
H42F* H 1.0821(2) -0.3280(4) 0.1036(2)
C24F* C 1.1027(2) -0.2073(4) 0.1533(2)
H43F* H 1.0960(2) -0.1547(4) 0.1276(2)
H44F* H 1.0761(2) -0.2117(4) 0.1638(2)
C25F* C 1.1557(2) 0.0457(4) 0.2056(2)
H45F* H 1.1842(2) 0.0265(4) 0.1995(2)
C26F* C 1.1182(2) 0.0740(4) 0.1559(2)
H46F* H 1.1132(2) 0.0161(4) 0.1331(2)
H47F* H 1.0889(2) 0.0879(4) 0.1606(2)
C27F* C 1.1323(2) 0.1670(5) 0.1342(2)
H48F* H 1.1592(2) 0.1495(5) 0.1254(2)
H49F* H 1.1068(2) 0.1865(5) 0.1039(2)
C28F* C 1.1445(2) 0.2559(4) 0.1683(2)
H50F* H 1.1167(2) 0.2795(4) 0.1739(2)
H51F* H 1.1556(2) 0.3124(4) 0.1533(2)
C29F* C 1.1813(2) 0.2277(4) 0.2166(2)
H52F* H 1.2101(2) 0.2113(4) 0.2113(2)
H53F* H 1.1875(2) 0.2866(4) 0.2389(2)
C30F* C 1.1672(2) 0.1378(4) 0.2399(2)
H54F* H 1.1400(2) 0.1562(4) 0.2478(2)
H55F* H 1.1926(2) 0.1201(4) 0.2706(2)
C31F* C 1.1845(2) -0.0816(4) 0.2927(2)
H56F* H 1.1786(2) -0.0283(4) 0.3139(2)
C32F* C 1.1806(2) -0.1824(4) 0.3166(2)
H57F* H 1.1480(2) -0.1950(4) 0.3122(2)
H58F* H 1.1911(2) -0.2385(4) 0.3009(2)
C33F* C 1.2099(2) -0.1793(4) 0.3709(2)
H59F* H 1.1981(2) -0.1257(4) 0.3870(2)
H60F* H 1.2076(2) -0.2451(4) 0.3861(2)
C34F* C 1.2601(2) -0.1577(5) 0.3787(2)
H61F* H 1.2730(2) -0.2161(5) 0.3668(2)
H62F* H 1.2779(2) -0.1498(5) 0.4140(2)
C35F* C 1.2651(2) -0.0617(4) 0.3520(2)
H63F* H 1.2564(2) -0.0019(4) 0.3671(2)
H64F* H 1.2976(2) -0.0536(4) 0.3553(2)
C36F* C 1.2348(2) -0.0662(4) 0.2981(2)
H65F* H 1.2448(2) -0.1230(4) 0.2823(2)
H66F* H 1.2379(2) -0.0023(4) 0.2818(2)
_cod_database_code 2000023