#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2000044.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_2000044
_chemical_formula_sum 'C42 H86 N2 P4 S8 W6'
_journal_volume 124
_journal_year 2002
_journal_page_first 9229
_journal_name_full 'J.Am.Chem.Soc.'
loop_
_publ_author_name
"Song Jin"
"J.Adamchuk"
"Bosong Xiang"
"F.J.DiSalvo"
_cell_volume   6169.267
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 2.264
_exptl_crystal_description 'wedge'
_diffrn_ambient_temperature 173
_refine_ls_R_factor_gt 0.0388
_refine_ls_wR_factor_gt 0.0388
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 15.8389(12)
_cell_length_b 19.4806(14)
_cell_length_c 20.0882(15)
_cell_angle_alpha 90
_cell_angle_beta 95.542(2)
_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 0.79378(2) 0.44060(2) -0.13042(2)
W2 W 0.68653(2) 0.37818(2) -0.22079(2)
W3 W 0.74921(2) 0.30996(2) -0.11100(2)
W4 W 0.58603(2) 0.34552(2) -0.12611(2)
W5 W 0.69452(2) 0.40875(1) -0.03471(2)
W6 W 0.63056(2) 0.47623(1) -0.14230(2)
S1 S 0.83629(13) 0.34502(11) -0.19967(11)
S2 S 0.54350(13) 0.43835(10) -0.05391(11)
S3 S 0.65191(14) 0.28848(10) -0.02501(11)
S4 S 0.72532(13) 0.50003(10) -0.22934(11)
S5 S 0.73433(13) 0.52716(10) -0.05825(10)
S6 S 0.64637(14) 0.25978(10) -0.19712(12)
S7 S 0.84401(13) 0.37482(10) -0.02983(11)
S8 S 0.53654(13) 0.41339(10) -0.22550(11)
P1 P 0.93639(15) 0.49718(12) -0.13450(13)
P2 P 0.68588(15) 0.35702(12) -0.34450(12)
P3 P 0.82534(18) 0.19960(13) -0.08107(14)
P4 P 0.44499(17) 0.28263(14) -0.12930(16)
N1 N 0.7033(4) 0.4279(3) 0.0769(3)
N2 N 0.5603(4) 0.5766(3) -0.1578(3)
C1 C 0.9582(7) 0.5392(5) -0.2110(6)
H1 H 0.91640 0.57660 -0.22010
H2 H 1.01500 0.56060 -0.20380
C2 C 0.9560(7) 0.4952(6) -0.2710(5)
H3 H 0.96860 0.52300 -0.30950
H4 H 0.89950 0.47470 -0.27990
H5 H 0.99840 0.45870 -0.26350
C3 C 1.0228(6) 0.4318(5) -0.1183(5)
H6 H 1.01550 0.40950 -0.07490
H7 H 1.01400 0.39590 -0.15320
C4 C 1.1119(6) 0.4553(5) -0.1164(6)
H8 H 1.15000 0.41600 -0.10780
H9 H 1.12310 0.48930 -0.08070
H10 H 1.12140 0.47610 -0.15940
C5 C 0.9634(7) 0.5587(5) -0.0692(6)
H11 H 0.94500 0.54070 -0.02690
H12 H 1.02590 0.56380 -0.06310
C6 C 0.9246(7) 0.6276(5) -0.0824(7)
H13 H 0.94220 0.65840 -0.04500
H14 H 0.86270 0.62340 -0.08720
H15 H 0.94350 0.64650 -0.12370
C7 C 0.7699(6) 0.4011(5) -0.3838(5)
H16 H 0.76820 0.45020 -0.37140
H17 H 0.82500 0.38270 -0.36400
C8 C 0.7689(8) 0.3969(6) -0.4601(6)
H18 H 0.81740 0.42220 -0.47440
H19 H 0.71610 0.41700 -0.48100
H20 H 0.77240 0.34870 -0.47360
C9 C 0.6957(6) 0.2687(4) -0.3709(5)
H21 H 0.64810 0.24220 -0.35520
H22 H 0.68910 0.26760 -0.42040
C10 C 0.7780(6) 0.2325(5) -0.3468(6)
H23 H 0.77630 0.18520 -0.36360
H24 H 0.78500 0.23210 -0.29780
H25 H 0.82580 0.25680 -0.36360
C11 C 0.5889(6) 0.3828(5) -0.3944(5)
H26 H 0.59150 0.36620 -0.44070
H27 H 0.54030 0.35990 -0.37630
C12 C 0.5725(6) 0.4618(5) -0.3963(5)
H28 H 0.51910 0.47130 -0.42360
H29 H 0.61920 0.48490 -0.41570
H30 H 0.56880 0.47870 -0.35070
C13 C 0.7616(14) 0.1196(11) -0.1087(15)
H31 H 0.74950 0.12130 -0.15800
H32 H 0.79790 0.07900 -0.09810
C14 C 0.6730(12) 0.1075(10) -0.0770(14)
H33 H 0.64690 0.06480 -0.09460
H34 H 0.63480 0.14610 -0.08890
H35 H 0.68360 0.10440 -0.02820
C15 C 0.826(3) 0.166(2) -0.0074(16)
H36 H 0.76700 0.15320 -0.00080
H37 H 0.85900 0.12260 -0.00760
C16 C 0.8619(16) 0.2077(10) 0.0545(11)
H38 H 0.85680 0.18080 0.09510
H39 H 0.82970 0.25050 0.05670
H40 H 0.92170 0.21840 0.05090
C17 C 0.9225(14) 0.1814(11) -0.1017(13)
H41 H 0.93890 0.13500 -0.08480
H42 H 0.92140 0.18040 -0.15110
C18 C 0.9888(15) 0.2325(14) -0.0741(15)
H43 H 1.04430 0.21910 -0.08750
H44 H 0.99100 0.23310 -0.02510
H45? H 0.97390 0.27830 -0.09160
C19? C 0.8073(16) 0.1324(10) -0.1407(11)
H46? H 0.80590 0.15110 -0.18670
H47? H 0.85320 0.09790 -0.13450
C20? C 0.7208(17) 0.0990(11) -0.1298(14)
H48? H 0.70850 0.06220 -0.16260
H49? H 0.67600 0.13370 -0.13540
H50? H 0.72330 0.07980 -0.08460
C21? C 0.836(2) 0.1839(16) 0.0153(13)
H51? H 0.87400 0.21950 0.03660
H52? H 0.77940 0.19070 0.03140
C22? C 0.8675(14) 0.1172(9) 0.0385(11)
H53? H 0.87060 0.11560 0.08740
H54? H 0.92420 0.10980 0.02410
H55? H 0.82910 0.08120 0.01960
C23? C 0.949(2) 0.2160(14) -0.0911(13)
H56? H 0.95340 0.23450 -0.13650
H57? H 0.96950 0.25200 -0.05870
C24? C 1.0071(16) 0.1547(12) -0.0810(11)
H58? H 1.06540 0.16890 -0.08670
H59? H 0.98920 0.11920 -0.11400
H60? H 1.00470 0.13640 -0.03590
C25 C 0.4516(14) 0.1893(7) -0.1204(9)
H61 H 0.39850 0.16740 -0.13990
H62 H 0.49940 0.17100 -0.14330
C26 C 0.4662(12) 0.1748(10) -0.0422(8)
H63 H 0.46840 0.12510 -0.03430
H64 H 0.41930 0.19460 -0.02010
H65 H 0.51970 0.19570 -0.02390
C27? C 0.4365(17) 0.1997(10) -0.0886(16)
H66? H 0.41730 0.21080 -0.04440
H67? H 0.38770 0.17700 -0.11420
C28? C 0.503(2) 0.1416(15) -0.074(2)
H68? H 0.47590 0.10290 -0.05300
H69? H 0.55010 0.15870 -0.04380
H70? H 0.52330 0.12650 -0.11600
C29 C 0.3705(7) 0.3220(6) -0.0725(7)
H71 H 0.39820 0.32000 -0.02620
H72 H 0.36390 0.37120 -0.08450
C30 C 0.2830(7) 0.2917(7) -0.0722(8)
H73 H 0.25150 0.31680 -0.04030
H74 H 0.28760 0.24330 -0.05910
H75 H 0.25290 0.29530 -0.11710
C31 C 0.3774(7) 0.2861(7) -0.2085(6)
H76 H 0.32360 0.26170 -0.20330
H77 H 0.36360 0.33460 -0.21950
C32 C 0.4203(8) 0.2533(7) -0.2668(6)
H78 H 0.38200 0.25650 -0.30810
H79 H 0.43290 0.20500 -0.25670
H80 H 0.47310 0.27780 -0.27280
C33 C 0.7577(5) 0.3939(4) 0.1196(4)
H81 H 0.79300 0.36010 0.10250
C34 C 0.7647(5) 0.4056(4) 0.1863(4)
H82 H 0.80500 0.37970 0.21410
C35 C 0.7151(5) 0.4540(4) 0.2161(4)
C36 C 0.6589(5) 0.4884(4) 0.1718(4)
H83 H 0.62240 0.52220 0.18760
C37 C 0.6550(5) 0.4740(4) 0.1033(4)
H84 H 0.61530 0.49880 0.07400
C38 C 0.7233(6) 0.4690(5) 0.2906(5)
C39 C 0.6643(18) 0.5161(17) 0.3130(12)
H85 H 0.67080 0.56070 0.29150
H86 H 0.67440 0.52120 0.36160
H87 H 0.60660 0.49890 0.30130
C40 C 0.7066(15) 0.3972(12) 0.327(1)
H88 H 0.69860 0.36070 0.29340
H89 H 0.65560 0.40110 0.35070
H90 H 0.75540 0.38620 0.35890
C41 C 0.8153(14) 0.4868(13) 0.3137(10)
H91 H 0.83090 0.52960 0.29230
H92 H 0.85240 0.44970 0.30110
H93 H 0.82180 0.49250 0.36240
C42? C 0.6342(19) 0.4588(16) 0.3162(14)
H94? H 0.59970 0.50000 0.30650
H95? H 0.64080 0.45070 0.36460
H96? H 0.60600 0.41920 0.29360
C43? C 0.789(2) 0.4347(16) 0.3293(14)
H97? H 0.84150 0.46090 0.32910
H98? H 0.79650 0.38890 0.31060
H99? H 0.77390 0.43030 0.37540
C44? C 0.741(3) 0.5495(12) 0.2995(13)
H100? H 0.74680 0.57030 0.25570
H101? H 0.79420 0.55630 0.32840
H102? H 0.69440 0.57110 0.32000
C45 C 0.5274(5) 0.6083(4) -0.1074(5)
H103 H 0.53450 0.58800 -0.06420
C46 C 0.4832(6) 0.6697(4) -0.1153(5)
H104 H 0.46030 0.68940 -0.07770
C47 C 0.4714(5) 0.7031(4) -0.1762(4)
C48 C 0.5064(6) 0.6678(4) -0.2271(5)
H105 H 0.50040 0.68640 -0.27100
C49 C 0.5482(6) 0.6089(4) -0.2163(5)
H106 H 0.57120 0.58820 -0.25340
C50 C 0.4251(5) 0.7702(4) -0.1857(5)
C51 C 0.3373(6) 0.7666(5) -0.1620(5)
H107 H 0.34160 0.75060 -0.11550
H108 H 0.30230 0.73450 -0.19020
H109 H 0.31130 0.81220 -0.16480
C52 C 0.4145(8) 0.7944(6) -0.2591(6)
H110 H 0.47030 0.79760 -0.27600
H111 H 0.38700 0.83950 -0.26170
H112 H 0.37940 0.76130 -0.28610
C53 C 0.4768(8) 0.8246(5) -0.1467(7)
H113 H 0.53300 0.82760 -0.16290
H114 H 0.48270 0.81250 -0.09910
H115 H 0.44800 0.86900 -0.15280