#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/00/2000035.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_2000035 _chemical_formula_sum 'C51.4 H91.6 N11 O7.3 S8 W6' _journal_volume 40 _journal_year 2001 _journal_page_first 2666 _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 "Song Jin" "Ran Zhou" "E.M.Scheuer" "J.Adamchuk" "L.L.Rayburn" "F.J.Disalvo" _cell_volume 6681.867 _exptl_crystal_colour 'dark red' _exptl_crystal_density_diffrn 2.327 _diffrn_ambient_temperature 173 _refine_ls_R_factor_gt 0.0304 _refine_ls_wR_factor_gt 0.0304 _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 14.8105(13) _cell_length_b 18.5419(17) _cell_length_c 25.108(2) _cell_angle_alpha 90 _cell_angle_beta 104.284(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 O 0.68 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 0.53358(1) 0.08946(1) -0.02471(1) W2 W 0.56949(1) -0.04801(1) -0.04266(1) W3 W 0.39375(1) -0.00250(1) -0.05955(1) S1 S 0.69323(8) 0.04062(6) -0.00687(5) S2 S 0.49794(8) 0.03536(6) -0.11713(4) S3 S 0.36929(9) 0.12401(6) -0.03795(5) S4 S 0.56496(9) 0.12921(6) 0.07129(4) N1 N 0.5740(3) 0.1968(2) -0.05888(16) H1 H 0.614(3) 0.1878(7) -0.0707(8) C1 C 0.5024(4) 0.2279(3) -0.1049(2) H2 H 0.44670 0.24050 -0.09170 H3 H 0.48360 0.19110 -0.13410 C2 C 0.5362(4) 0.2948(3) -0.1292(2) H4 H 0.58800 0.28150 -0.14580 H5 H 0.48480 0.31440 -0.15870 C3 C 0.6410(6) 0.3184(3) -0.0464(3) H6 H 0.66480 0.35590 -0.01850 H7 H 0.69290 0.30340 -0.06250 C4 C 0.6082(5) 0.2545(3) -0.0194(2) H8 H 0.66040 0.23600 0.01010 H9 H 0.55780 0.26980 -0.00230 O1 O 0.5668(3) 0.34795(19) -0.08898(17) N2 N 0.6476(3) -0.1068(2) -0.09875(16) H10 H 0.612(3) -0.1166(8) -0.1221(17) C5 C 0.7121(4) -0.0624(3) -0.1222(2) H11 H 0.76460 -0.04570 -0.09210 H12 H 0.67860 -0.01930 -0.14030 C6 C 0.7499(5) -0.1048(3) -0.1637(3) H13 H 0.69790 -0.11810 -0.19520 H14 H 0.79390 -0.07430 -0.17760 C7 C 0.7320(4) -0.2137(3) -0.1217(2) H15 H 0.76400 -0.25830 -0.10550 H16 H 0.68090 -0.22740 -0.15360 C8 C 0.6917(4) -0.1753(3) -0.0792(2) H17 H 0.64510 -0.20710 -0.06880 H18 H 0.74220 -0.16650 -0.04580 O2 O 0.7962(3) -0.1683(2) -0.13948(16) N3 N 0.2604(3) 0.0016(2) -0.13059(16) H19 H 0.222(3) 0.0121(8) -0.1177(10) C9 C 0.2613(4) 0.0573(3) -0.1728(2) H20 H 0.31260 0.04660 -0.19050 H21 H 0.27420 0.10480 -0.15460 C10 C 0.1711(4) 0.0617(3) -0.2165(2) H22 H 0.12060 0.07750 -0.19960 H23 H 0.17710 0.09800 -0.24430 C11 C 0.1405(4) -0.0594(3) -0.2033(2) H24 H 0.12440 -0.10610 -0.22240 H25 H 0.08980 -0.04650 -0.18570 C12 C 0.2300(4) -0.0674(3) -0.1599(2) H26 H 0.22170 -0.10420 -0.13290 H27 H 0.27930 -0.08460 -0.17710 O3 O 0.1477(3) -0.0056(2) -0.24229(15) N4 N 0.7491(3) 0.3507(3) 0.10068(17) H28 H 0.77890 0.38650 0.08960 H29 H 0.70320 0.32900 0.07730 C13 C 0.7746(4) 0.3286(3) 0.1551(2) C14 C 0.7330(4) 0.2687(3) 0.1722(2) H30 H 0.68520 0.24380 0.14660 C15 C 0.7603(4) 0.2451(3) 0.2254(2) H31 H 0.73010 0.20470 0.23660 C16 C 0.8311(4) 0.2792(3) 0.2628(2) H32 H 0.85000 0.26260 0.29970 C17 C 0.8741(4) 0.3380(3) 0.2461(2) H33 H 0.92290 0.36190 0.27160 C18 C 0.8468(4) 0.3622(3) 0.1926(2) H34 H 0.87770 0.40220 0.18140 N5 N 0.50000 -0.0238(4) -0.25000 H35 H 0.48110 0.00000 -0.22440 H36? H 0.51890 0.00000 -0.27560 C19 C 0.50000 -0.0964(5) -0.25000 C20 C 0.4705(4) -0.1350(3) -0.2098(2) H37 H 0.44920 -0.10990 -0.18230 C21 C 0.4719(4) -0.2084(4) -0.2098(2) H38 H 0.45310 -0.23400 -0.18160 C22 C 0.50000 -0.2458(5) -0.25000 H39 H 0.50000 -0.29710 -0.25000 O4 O 0.0815(6) 0.0194(4) -0.0791(4) N6 N -0.0359(6) 0.1388(5) -0.0911(3) H40 H -0.08050 0.16280 -0.08140 C23 C 0.1040(13) 0.0771(8) -0.0392(7) H41 H 0.17240 0.08120 -0.02500 H42 H 0.07630 0.06730 -0.00780 C24 C 0.0638(10) 0.1482(8) -0.0683(7) H43 H 0.07500 0.18850 -0.04160 H44 H 0.09470 0.15970 -0.09790 C25 C -0.0485(9) 0.0852(7) -0.1311(5) H45 H -0.01350 0.09750 -0.15880 H46 H -0.11530 0.08110 -0.15010 C26 C -0.0143(10) 0.0160(8) -0.1042(7) H47 H -0.04890 0.00460 -0.07620 H48 H -0.02620 -0.02310 -0.13190 N7? N -0.0558(14) -0.0167(10) -0.1334(8) H49? H -0.10120 -0.01210 -0.16330 H50? H -0.03900 -0.05980 -0.11980 C27? C -0.0134(15) 0.0403(12) -0.1092(9) C28? C 0.0522(19) 0.0279(15) -0.0517(12) H51? H 0.06100 -0.01870 -0.03560 C29? C 0.092(3) 0.080(2) -0.0282(18) H52? H 0.13920 0.07100 0.00420 C30? C 0.0763(16) 0.1496(13) -0.0425(10) H53? H 0.10890 0.18710 -0.02000 C31? C 0.0138(15) 0.1645(11) -0.0896(7) H54? H -0.00090 0.21370 -0.09810 C32? C -0.0252(14) 0.1195(11) -0.1218(9) H55? H -0.06430 0.13440 -0.15590 W1D* W 0.46642(1) -0.08946(1) 0.02471(1) W2D* W 0.43051(1) 0.04801(1) 0.04266(1) W3D* W 0.60625(1) 0.00250(1) 0.05955(1) S1D* S 0.30677(8) -0.04062(6) 0.00687(5) S2D* S 0.50206(8) -0.03536(6) 0.11713(4) S3D* S 0.63071(9) -0.12401(6) 0.03795(5) S4D* S 0.43504(9) -0.12921(6) -0.07129(4) N1D* N 0.4260(3) -0.1968(2) 0.05888(16) H1D* H 0.386(3) -0.1878(7) 0.0707(8) C1D* C 0.4976(4) -0.2279(3) 0.1049(2) H2D* H 0.55330 -0.24050 0.09170 H3D* H 0.51640 -0.19110 0.13410 C2D* C 0.4638(4) -0.2948(3) 0.1292(2) H4D* H 0.41200 -0.28150 0.14580 H5D* H 0.51520 -0.31440 0.15870 O1D* O 0.4332(3) -0.34795(19) 0.08898(17) C3D* C 0.3590(6) -0.3184(3) 0.0464(3) H6D* H 0.33520 -0.35590 0.01850 H7D* H 0.30710 -0.30340 0.06250 C4D* C 0.3918(5) -0.2545(3) 0.0194(2) H8D* H 0.33960 -0.23600 -0.01010 H9D* H 0.44220 -0.26980 0.00230 N3D* N 0.7396(3) -0.0016(2) 0.13059(16) H19D* H 0.778(3) -0.0121(8) 0.1177(10) C9D* C 0.7387(4) -0.0573(3) 0.1728(2) H20D* H 0.68740 -0.04660 0.19050 H21D* H 0.72580 -0.10480 0.15460 C10D* C 0.8289(4) -0.0617(3) 0.2165(2) H22D* H 0.87940 -0.07750 0.19960 H23D* H 0.82290 -0.09800 0.24430 O3D* O 0.8523(3) 0.0056(2) 0.24229(15) C11D* C 0.8595(4) 0.0594(3) 0.2033(2) H24D* H 0.87560 0.10610 0.22240 H25D* H 0.91020 0.04650 0.18570 C12D* C 0.7700(4) 0.0674(3) 0.1599(2) H26D* H 0.77830 0.10420 0.13290 H27D* H 0.72070 0.08460 0.17710 N2D* N 0.3524(3) 0.1068(2) 0.09875(16) H10D* H 0.388(3) 0.1166(8) 0.1221(17) C5D* C 0.2879(4) 0.0624(3) 0.1222(2) H11D* H 0.23540 0.04570 0.09210 H12D* H 0.32140 0.01930 0.14030 C6D* C 0.2501(5) 0.1048(3) 0.1637(3) H13D* H 0.30210 0.11810 0.19520 H14D* H 0.20610 0.07430 0.17760 O2D* O 0.2038(3) 0.1683(2) 0.13948(16) C7D* C 0.2680(4) 0.2137(3) 0.1217(2) H15D* H 0.23600 0.25830 0.10550 H16D* H 0.31910 0.22740 0.15360 C8D* C 0.3083(4) 0.1753(3) 0.0792(2) H17D* H 0.35490 0.20710 0.06880 H18D* H 0.25780 0.16650 0.04580 H35F* H 0.51890 0.00000 -0.27560 C21F* C 0.5281(4) -0.2084(4) -0.2902(2) C20F* C 0.5295(4) -0.1350(3) -0.2902(2) H37F* H 0.55080 -0.10990 -0.31770 H38F* H 0.54690 -0.23400 -0.31840 _cod_database_code 2000035