#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2000015.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_2000015
_chemical_formula_sum 'C90 H83 Mo6 N17 S8'
_journal_year 2002
_journal_page_first 3096
_journal_name_full 'J.Chem.Soc.,Dalton Trans.'
loop_
_publ_author_name
"Song Jin"
"F.Popp"
"S.W.Boettcher"
"Min Yuan"
"C.M.Oertel"
"F.J.DiSalvo"
_cell_volume   2248.017
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 1.651
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 173
_refine_ls_R_factor_gt 0.0435
_refine_ls_wR_factor_gt 0.0435
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.3457(9)
_cell_length_b 15.7644(16)
_cell_length_c 15.7752(16)
_cell_angle_alpha 99.506(3)
_cell_angle_beta 98.305(3)
_cell_angle_gamma 96.087(3)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mo 1.47
N 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 0.05758(6) 0.53616(3) -0.09887(4)
Mo2 Mo 0.10974(6) 0.40750(3) -0.01472(4)
Mo3 Mo -0.16232(6) 0.42978(3) -0.07028(4)
S1 S 0.00283(18) 0.38351(11) -0.16874(11)
S2 S 0.30292(17) 0.51328(10) -0.03993(11)
S3 S -0.19976(18) 0.55385(11) -0.14069(11)
S4 S 0.10230(18) 0.68354(10) -0.01235(11)
N1 N 0.1286(6) 0.5762(3) -0.2201(3)
C1 C 0.2678(7) 0.6013(4) -0.2263(5)
H1 H 0.34140 0.60240 -0.17770
C2 C 0.3081(8) 0.6255(4) -0.2999(4)
H2 H 0.40790 0.64410 -0.30060
C3 C 0.2061(8) 0.6233(4) -0.3730(4)
C4 C 0.0641(8) 0.5977(5) -0.3663(5)
H3 H -0.01160 0.59620 -0.41390
C5 C 0.0312(8) 0.5742(5) -0.2903(4)
H4 H -0.06790 0.55520 -0.28820
C6 C 0.2442(8) 0.6487(5) -0.4533(5)
C7 C 0.1565(9) 0.6193(5) -0.5327(5)
H5 H 0.06570 0.58420 -0.53660
C8 C 0.2011(11) 0.6410(6) -0.6063(6)
H6 H 0.13840 0.61980 -0.66030
N2 N 0.326(1) 0.6895(5) -0.6074(5)
C9 C 0.4101(10) 0.7173(6) -0.5306(6)
H7 H 0.50080 0.75160 -0.52890
C10 C 0.3744(9) 0.6998(5) -0.4538(5)
H8 H 0.43870 0.72250 -0.40060
N3 N 0.2439(5) 0.2964(3) -0.0318(3)
C11 C 0.3869(7) 0.3094(4) -0.0033(4)
H9 H 0.42960 0.36560 0.02720
C12 C 0.4758(7) 0.2466(4) -0.0153(4)
H10 H 0.57780 0.26040 0.00470
C13 C 0.4183(7) 0.1627(4) -0.0566(4)
C14 C 0.2684(7) 0.1489(4) -0.0859(4)
H11 H 0.22220 0.09320 -0.11560
C15 C 0.1880(7) 0.2161(4) -0.0718(4)
H12 H 0.08580 0.20470 -0.09190
C16 C 0.5128(7) 0.0932(4) -0.0711(4)
C17 C 0.6486(8) 0.0986(5) -0.0251(5)
H13 H 0.68640 0.14880 0.01770
C18 C 0.7333(8) 0.0322(5) -0.0392(6)
H14 H 0.82810 0.03870 -0.00580
N4 N 0.6883(8) -0.0392(4) -0.0968(5)
C19 C 0.556(1) -0.0450(5) -0.1438(6)
H15 H 0.52190 -0.09540 -0.18710
C20 C 0.4665(8) 0.0183(5) -0.1327(5)
H16 H 0.37260 0.01070 -0.16750
N5 N -0.3564(5) 0.3474(3) -0.1579(3)
C21 C -0.4821(7) 0.3800(4) -0.1738(4)
H17 H -0.48650 0.43830 -0.14800
C22 C -0.6044(7) 0.3330(4) -0.2254(4)
H18 H -0.69070 0.35950 -0.23450
C23 C -0.6051(7) 0.2484(4) -0.2644(4)
C24 C -0.4762(7) 0.2141(4) -0.2503(4)
H19 H -0.46970 0.15620 -0.27670
C25 C -0.3560(7) 0.2648(4) -0.1970(4)
H20 H -0.26820 0.23990 -0.18750
C26 C -0.7384(7) 0.1974(4) -0.3207(4)
C27 C -0.7335(7) 0.1289(4) -0.3851(4)
H21 H -0.64260 0.11070 -0.39480
C28 C -0.8633(8) 0.0856(4) -0.4366(5)
H22 H -0.85750 0.03880 -0.48190
N6 N -0.9953(6) 0.1065(4) -0.4254(4)
C29 C -0.9966(7) 0.1720(4) -0.3630(5)
H23 H -1.08850 0.18910 -0.35410
C30 C -0.8748(7) 0.2176(4) -0.3094(4)
H24 H -0.88450 0.26340 -0.26410
C31 C 0.0101(8) -0.1298(5) -0.1735(5)
C32 C -0.0185(8) -0.0587(5) -0.2097(5)
H25 H -0.08780 -0.02380 -0.18930
C33 C 0.0526(9) -0.0382(6) -0.2750(6)
H26 H 0.03200 0.01100 -0.29990
C34 C 0.1548(9) -0.0885(5) -0.3053(6)
H27 H 0.20300 -0.07440 -0.35120
C35 C 0.1839(9) -0.1568(5) -0.2690(5)
H28 H 0.25540 -0.19040 -0.28850
C36 C 0.1137(8) -0.1796(5) -0.2044(5)
H29 H 0.13500 -0.22910 -0.18040
N7 N -0.0629(7) -0.1522(4) -0.1090(4)
H30 H -0.12850 -0.12090 -0.09050
H31 H -0.04380 -0.19790 -0.08610
C37 C 0.3318(9) 0.4070(5) -0.6035(6)
H32 H 0.37610 0.44790 -0.63300
C38 C 0.3201(10) 0.4289(6) -0.5174(6)
H33 H 0.36190 0.48510 -0.48670
C39 C 0.2504(10) 0.3728(6) -0.4733(7)
H34 H 0.24060 0.39020 -0.41410
C40 C 0.1961(10) 0.2920(6) -0.5177(6)
H35 H 0.14730 0.25260 -0.48840
C41 C 0.2087(9) 0.2648(6) -0.6022(6)
H36 H 0.17190 0.20710 -0.63080
C42 C 0.2767(9) 0.3230(5) -0.6466(5)
N8 N 0.2951(8) 0.2940(5) -0.7300(5)
H37 H 0.34270 0.32870 -0.75790
H38 H 0.25930 0.24070 -0.75610
C43? C 0.3889(11) 0.9897(5) -0.5686(6)
H39? H 0.31220 0.98280 -0.61680
N9? N 0.2938(8) 0.9860(4) -0.6329(5)
H40? H 0.21490 0.94780 -0.64190
H41? H 0.30500 1.02160 -0.66960
C44? C 0.3822(8) 0.9389(4) -0.5092(5)
H42? H 0.29930 0.89640 -0.51560
C45? C 0.4893(10) 0.9458(6) -0.4404(6)
H43? H 0.48340 0.90860 -0.39910
Mo1A* Mo -0.05758(6) 0.46384(3) 0.09887(4)
Mo2A* Mo -0.10974(6) 0.59250(3) 0.01472(4)
Mo3A* Mo 0.16232(6) 0.57022(3) 0.07028(4)
S1A* S -0.00283(18) 0.61649(11) 0.16874(11)
S2A* S -0.30292(17) 0.48672(10) 0.03993(11)
S3A* S 0.19976(18) 0.44615(11) 0.14069(11)
S4A* S -0.10230(18) 0.31646(10) 0.01235(11)
N1A* N -0.1286(6) 0.4238(3) 0.2201(3)
C1A* C -0.2678(7) 0.3987(4) 0.2263(5)
H1A* H -0.34140 0.39760 0.17770
C2A* C -0.3081(8) 0.3745(4) 0.2999(4)
H2A* H -0.40790 0.35590 0.30060
C3A* C -0.2061(8) 0.3767(4) 0.3730(4)
C4A* C -0.0641(8) 0.4023(5) 0.3663(5)
H3A* H 0.01160 0.40380 0.41390
C5A* C -0.0312(8) 0.4258(5) 0.2903(4)
H4A* H 0.06790 0.44480 0.28820
C6A* C -0.2442(8) 0.3513(5) 0.4533(5)
C7A* C -0.1565(9) 0.3807(5) 0.5327(5)
H5A* H -0.06570 0.41580 0.53660
C8A* C -0.2011(11) 0.3590(6) 0.6063(6)
H6A* H -0.13840 0.38020 0.66030
N2A* N -0.326(1) 0.3105(5) 0.6074(5)
C9A* C -0.4101(10) 0.2827(6) 0.5306(6)
H7A* H -0.50080 0.24840 0.52890
C10A* C -0.3744(9) 0.3002(5) 0.4538(5)
H8A* H -0.43870 0.27750 0.40060
N5A* N 0.3564(5) 0.6526(3) 0.1579(3)
C21A* C 0.4821(7) 0.6200(4) 0.1738(4)
H17A* H 0.48650 0.56170 0.14800
C22A* C 0.6044(7) 0.6670(4) 0.2254(4)
H18A* H 0.69070 0.64050 0.23450
C23A* C 0.6051(7) 0.7516(4) 0.2644(4)
C24A* C 0.4762(7) 0.7859(4) 0.2503(4)
H19A* H 0.46970 0.84380 0.27670
C25A* C 0.3560(7) 0.7352(4) 0.1970(4)
H20A* H 0.26820 0.76010 0.18750
C26A* C 0.7384(7) 0.8026(4) 0.3207(4)
C27A* C 0.7335(7) 0.8711(4) 0.3851(4)
H21A* H 0.64260 0.88930 0.39480
C28A* C 0.8633(8) 0.9144(4) 0.4366(5)
H22A* H 0.85750 0.96120 0.48190
N6A* N 0.9953(6) 0.8935(4) 0.4254(4)
C29A* C 0.9966(7) 0.8280(4) 0.3630(5)
H23A* H 1.08850 0.81090 0.35410
C30A* C 0.8748(7) 0.7824(4) 0.3094(4)
H24A* H 0.88450 0.73660 0.26410
N3A* N -0.2439(5) 0.7036(3) 0.0318(3)
C11A* C -0.3869(7) 0.6906(4) 0.0033(4)
H9A* H -0.42960 0.63440 -0.02720
C12A* C -0.4758(7) 0.7534(4) 0.0153(4)
H10A* H -0.57780 0.73960 -0.00470
C13A* C -0.4183(7) 0.8373(4) 0.0566(4)
C14A* C -0.2684(7) 0.8511(4) 0.0859(4)
H11A* H -0.22220 0.90680 0.11560
C15A* C -0.1880(7) 0.7839(4) 0.0718(4)
H12A* H -0.08580 0.79530 0.09190
C16A* C -0.5128(7) 0.9068(4) 0.0711(4)
C17A* C -0.6486(8) 0.9014(5) 0.0251(5)
H13A* H -0.68640 0.85120 -0.01770
C18A* C -0.7333(8) 0.9678(5) 0.0392(6)
H14A* H -0.82810 0.96130 0.00580
N4A* N -0.6883(8) 1.0392(4) 0.0968(5)
C19A* C -0.556(1) 1.0450(5) 0.1438(6)
H15A* H -0.52190 1.09540 0.18710
C20A* C -0.4665(8) 0.9817(5) 0.1327(5)
H16A* H -0.37260 0.98930 0.16750
_cod_database_code 2000015