#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2000017.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_2000017
_chemical_formula_sum 'C62 H98 Mo6 N6 O2 S8'
_journal_year 2002
_journal_page_first 3096
_journal_name_full 'J.Chem.Soc.,Dalton Trans.'
_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
"Song Jin"
"F.Popp"
"S.W.Boettcher"
"Min Yuan"
"C.M.Oertel"
"F.J.DiSalvo"
_cell_volume   7620.818
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 1.562
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'diethyl ether/benzene'
_diffrn_ambient_temperature 173
_refine_ls_R_factor_gt 0.0451
_refine_ls_wR_factor_gt 0.0451
_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 30.192(3)
_cell_length_b 9.3346(8)
_cell_length_c 27.803(2)
_cell_angle_alpha 90
_cell_angle_beta 103.450(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mo 1.47
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.21179(1) 0.62037(4) 0.02270(2)
Mo2 Mo 0.29829(1) 0.61992(4) 0.01699(2)
Mo3 Mo 0.26706(2) 0.83113(4) 0.06353(2)
S1 S 0.27512(5) 0.58409(13) 0.09475(5)
S2 S 0.24377(5) 0.43687(13) -0.02217(5)
S3 S 0.18564(5) 0.82550(13) 0.06373(5)
S4 S 0.15455(5) 0.67620(14) -0.05312(5)
N1 N 0.16657(15) 0.4613(4) 0.05085(16)
C1 C 0.12717(19) 0.4975(6) 0.0615(2)
H1 H 0.11640 0.59270 0.05460
C2 C 0.1014(2) 0.4047(6) 0.0819(2)
H2 H 0.07370 0.43740 0.08870
C3 C 0.1151(2) 0.2632(6) 0.0929(2)
C4 C 0.1553(2) 0.2265(6) 0.0797(2)
H3 H 0.16610 0.13080 0.08450
C5 C 0.17946(19) 0.3242(5) 0.0602(2)
H4 H 0.20710 0.29390 0.05270
C6 C 0.0888(3) 0.1575(7) 0.1181(3)
C7 C 0.0758(4) 0.0270(11) 0.0831(6)
H5 H 0.10210 -0.03710 0.08670
H6 H 0.06660 0.06040 0.04890
H7 H 0.05050 -0.02490 0.09170
C8 C 0.0486(5) 0.2175(12) 0.1305(7)
H8 H 0.05710 0.26270 0.16320
H9 H 0.02650 0.14100 0.13100
H10 H 0.03510 0.28930 0.10570
C9 C 0.1232(5) 0.0950(16) 0.1632(6)
H11 H 0.15250 0.14440 0.16730
H12 H 0.12730 -0.00740 0.15800
H13 H 0.11150 0.10850 0.19300
C10? C 0.1030(17) 0.027(5) 0.1251(19)
H14? H 0.13410 0.02630 0.14580
H15? H 0.10280 -0.01750 0.09310
H16? H 0.08290 -0.02670 0.14150
C11? C 0.0368(10) 0.147(3) 0.0769(12)
H17? H 0.04000 0.09420 0.04740
H18? H 0.02550 0.24350 0.06740
H19? H 0.01520 0.09650 0.09240
C12? C 0.0778(13) 0.237(4) 0.1629(12)
H20? H 0.10590 0.25260 0.18820
H21? H 0.05660 0.18000 0.17670
H22? H 0.06380 0.33030 0.15190
N2 N 0.28733(15) 0.9387(4) 0.13911(16)
C13 C 0.2698(2) 1.0637(6) 0.1477(2)
H23 H 0.24990 1.11040 0.12070
C14 C 0.2783(2) 1.1300(6) 0.1929(2)
H24 H 0.26380 1.21850 0.19620
C15 C 0.30720(19) 1.0718(6) 0.2330(2)
C16 C 0.3265(2) 0.9428(7) 0.2241(2)
H25 H 0.34720 0.89600 0.25040
C17 C 0.3162(2) 0.8809(6) 0.1776(2)
H26 H 0.33040 0.79280 0.17310
C18 C 0.3159(2) 1.1340(7) 0.2851(2)
C19 C 0.2948(3) 1.0322(8) 0.3167(2)
H27 H 0.30840 0.93680 0.31650
H28 H 0.26190 1.02620 0.30300
H29 H 0.30080 1.06830 0.35070
C20 C 0.3676(2) 1.1490(7) 0.3072(2)
H30 H 0.38080 1.21410 0.28660
H31 H 0.38210 1.05480 0.30820
H32 H 0.37270 1.18760 0.34080
C21 C 0.2940(3) 1.2829(8) 0.2854(3)
H33 H 0.30740 1.34940 0.26550
H34 H 0.29950 1.31820 0.31950
H35 H 0.26110 1.27570 0.27150
N3 N 0.35635(15) 0.4618(4) 0.03962(17)
C22 C 0.3492(2) 0.3271(5) 0.0521(2)
H36 H 0.32000 0.29460 0.05470
C23 C 0.5017(3) 0.2084(8) 0.1242(3)
H37 H 0.49730 0.30920 0.13180
H38 H 0.53370 0.19210 0.12390
H39 H 0.49330 0.14730 0.14930
C24 C 0.4599(3) 0.0256(8) 0.0670(4)
H40 H 0.48720 -0.03440 0.07530
H41 H 0.44450 0.01120 0.03220
H42 H 0.43930 -0.00090 0.08810
C25 C 0.3871(4) 0.2368(17) 0.0610(8)
H43 H 0.38220 0.13930 0.06800
C26 C 0.4312(4) 0.2766(15) 0.0608(5)
C27 C 0.4370(5) 0.4160(16) 0.0481(7)
H44 H 0.46630 0.45320 0.04840
C28 C 0.3985(4) 0.500(2) 0.0349(9)
H45 H 0.40180 0.59250 0.02160
C29 C 0.4726(4) 0.1732(12) 0.0750(6)
C30 C 0.5030(5) 0.1981(15) 0.0399(6)
H46 H 0.52910 0.13290 0.04800
H47 H 0.51380 0.29740 0.04280
H48 H 0.48580 0.18030 0.00590
C31? C 0.3773(6) 0.218(2) 0.0757(12)
H49? H 0.36650 0.13000 0.08580
C32? C 0.4230(6) 0.2521(16) 0.0827(7)
C33? C 0.4327(7) 0.3872(19) 0.0674(10)
H50? H 0.46360 0.40810 0.06780
C34? C 0.4010(5) 0.494(2) 0.0515(13)
H51? H 0.41070 0.59000 0.04890
C35? C 0.4591(5) 0.1359(16) 0.1044(8)
C36? C 0.4461(6) 0.051(2) 0.1409(7)
H52? H 0.46940 -0.02240 0.15260
H53? H 0.41690 0.00450 0.12670
H54? H 0.44310 0.11170 0.16870
C37 C 0.4502(8) 0.878(2) 0.2149(9)
H55 H 0.44810 0.96080 0.19290
H56 H 0.48080 0.87290 0.23660
H57 H 0.42760 0.88730 0.23500
C38 C 0.4406(10) 0.740(2) 0.1836(11)
H58 H 0.42390 0.75890 0.14910
H59 H 0.46880 0.68540 0.18370
O1 O 0.4157(4) 0.6763(12) 0.2086(4)
C39 C 0.3991(5) 0.5570(16) 0.1735(5)
H60 H 0.37460 0.59210 0.14580
H61 H 0.42430 0.52110 0.15950
C40 C 0.3835(6) 0.4526(18) 0.1968(7)
H62 H 0.37360 0.37280 0.17390
H63 H 0.35760 0.48750 0.20920
H64 H 0.40760 0.42000 0.22460
O2? O 0.4534(11) 0.599(3) 0.1962(11)
C41? C 0.4782(7) 0.517(2) 0.2300(8)
H65? H 0.50720 0.49420 0.22080
H66? H 0.48550 0.56820 0.26210
C42? C 0.4563(8) 0.398(2) 0.2345(10)
H67? H 0.47480 0.33890 0.26090
H68? H 0.45060 0.34470 0.20320
H69? H 0.42730 0.42070 0.24260
C43? C 0.4066(9) 0.373(2) 0.2065(9)
H70? H 0.38450 0.29430 0.19870
H71? H 0.40900 0.40450 0.24060
H72? H 0.43640 0.33910 0.20280
C44? C 0.3931(8) 0.480(2) 0.1762(9)
H73? H 0.36300 0.50820 0.18130
H74? H 0.38740 0.43830 0.14250
O3? O 0.4161(8) 0.604(2) 0.1741(8)
Mo1E* Mo 0.28821(1) 0.87963(4) -0.02270(2)
Mo2E* Mo 0.20171(1) 0.88008(4) -0.01699(2)
Mo3E* Mo 0.23294(2) 0.66887(4) -0.06353(2)
S1E* S 0.22488(5) 0.91591(13) -0.09475(5)
S2E* S 0.25623(5) 1.06313(13) 0.02217(5)
S3E* S 0.31436(5) 0.67450(13) -0.06373(5)
S4E* S 0.34545(5) 0.82380(14) 0.05312(5)
N1E* N 0.33343(15) 1.0387(4) -0.05085(16)
C1E* C 0.37283(19) 1.0025(6) -0.0615(2)
H1E* H 0.38360 0.90730 -0.05460
C2E* C 0.3986(2) 1.0953(6) -0.0819(2)
H2E* H 0.42630 1.06260 -0.08870
C3E* C 0.3849(2) 1.2368(6) -0.0929(2)
C4E* C 0.3447(2) 1.2735(6) -0.0797(2)
H3E* H 0.33390 1.36920 -0.08450
C5E* C 0.32054(19) 1.1758(5) -0.0602(2)
H4E* H 0.29290 1.20610 -0.05270
C6E* C 0.4112(3) 1.3425(7) -0.1181(3)
C7E* C 0.4242(4) 1.4730(11) -0.0831(6)
H5E* H 0.39790 1.53710 -0.08670
H6E* H 0.43340 1.43960 -0.04890
H7E* H 0.44950 1.52490 -0.09170
C8E* C 0.4514(5) 1.2825(12) -0.1305(7)
H8E* H 0.44290 1.23730 -0.16320
H9E* H 0.47350 1.35900 -0.13100
H10E* H 0.46490 1.21070 -0.10570
C9E* C 0.3768(5) 1.4050(16) -0.1632(6)
H11E* H 0.34750 1.35560 -0.16730
H12E* H 0.37270 1.50740 -0.15800
H13E* H 0.38850 1.39150 -0.19300
N2E* N 0.21267(15) 0.5613(4) -0.13911(16)
C13E* C 0.2302(2) 0.4363(6) -0.1477(2)
H23E* H 0.25010 0.38960 -0.12070
C14E* C 0.2217(2) 0.3700(6) -0.1929(2)
H24E* H 0.23620 0.28150 -0.19620
C15E* C 0.19280(19) 0.4282(6) -0.2330(2)
C16E* C 0.1735(2) 0.5572(7) -0.2241(2)
H25E* H 0.15280 0.60400 -0.25040
C17E* C 0.1838(2) 0.6191(6) -0.1776(2)
H26E* H 0.16960 0.70720 -0.17310
C18E* C 0.1841(2) 0.3660(7) -0.2851(2)
C19E* C 0.2052(3) 0.4678(8) -0.3167(2)
H27E* H 0.19160 0.56320 -0.31650
H28E* H 0.23810 0.47380 -0.30300
H29E* H 0.19920 0.43170 -0.35070
C20E* C 0.1324(2) 0.3510(7) -0.3072(2)
H30E* H 0.11920 0.28590 -0.28660
H31E* H 0.11790 0.44520 -0.30820
H32E* H 0.12730 0.31240 -0.34080
C21E* C 0.2060(3) 0.2171(8) -0.2854(3)
H33E* H 0.19260 0.15060 -0.26550
H34E* H 0.20050 0.18180 -0.31950
H35E* H 0.23890 0.22430 -0.27150
N3E* N 0.14365(15) 1.0382(4) -0.03962(17)
C22E* C 0.1508(2) 1.1729(5) -0.0521(2)
H36E* H 0.18000 1.20540 -0.05470
C25E* C 0.1129(4) 1.2632(17) -0.0610(8)
H43E* H 0.11780 1.36070 -0.06800
C26E* C 0.0688(4) 1.2234(15) -0.0608(5)
C27E* C 0.0630(5) 1.0840(16) -0.0481(7)
H44E* H 0.03370 1.04680 -0.04840
C28E* C 0.1015(4) 1.000(2) -0.0349(9)
H45E* H 0.09820 0.90750 -0.02160
C29E* C 0.0274(4) 1.3268(12) -0.0750(6)
C23E* C -0.0017(3) 1.2916(8) -0.1242(3)
H37E* H 0.00270 1.19080 -0.13180
H38E* H -0.03370 1.30790 -0.12390
H39E* H 0.00670 1.35270 -0.14930
C24E* C 0.0401(3) 1.4744(8) -0.0670(4)
H40E* H 0.01280 1.53440 -0.07530
H41E* H 0.05550 1.48880 -0.03220
H42E* H 0.06070 1.50090 -0.08810
C30E* C -0.0030(5) 1.3019(15) -0.0399(6)
H46E* H -0.02910 1.36710 -0.04800
H47E* H -0.01380 1.20260 -0.04280
H48E* H 0.01420 1.31970 -0.00590