#------------------------------------------------------------------------------ #$Date: 2011-03-25 13:46:31 +0200 (Fri, 25 Mar 2011) $ #$Revision: 16607 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2000032.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_2000032 _publ_contact_author ; Prof. Francis J. DiSalvo Department of Chemistry and Chemical Biology Cornell University Ithaca, NY 14853 ; _publ_contact_email fjd3@cornell.edu _publ_contact_author_fax '607-255-4137' _publ_contact_author_phone '607-255-7238' _chemical_formula_sum 'C72 H162 P6 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 9599.133 _exptl_crystal_colour 'red' _exptl_crystal_density_diffrn 1.781 _diffrn_ambient_temperature 163 _refine_ls_R_factor_gt 0.025 _refine_ls_wR_factor_gt 0.025 _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 24.6648(12) _cell_length_b 19.8619(9) _cell_length_c 20.1365(10) _cell_angle_alpha 90 _cell_angle_beta 103.324(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 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 0.222(0) 0.66108(0) 0.48754(0) W2 W 0.31851(0) 0.72029(0) 0.48326(0) W3 W 0.27721(0) 0.73294(0) 0.59429(0) S1 S 0.31176(3) 0.62583(3) 0.55952(4) S2 S 0.26217(3) 0.65700(3) 0.38643(4) S3 S 0.13662(3) 0.71088(4) 0.41763(4) S4 S 0.18644(3) 0.68070(4) 0.59069(4) P1 P 0.18736(4) 0.54149(4) 0.47100(4) P2 P 0.41114(3) 0.68164(4) 0.46487(4) P3 P 0.31241(4) 0.70392(5) 0.71849(4) C1 C 0.1333(4) 0.5201(4) 0.5175(5) H1 H 0.12370 0.47190 0.50930 H2 H 0.14950 0.52550 0.56690 C2 C 0.0800(3) 0.5605(3) 0.4994(4) H3 H 0.06100 0.55080 0.45140 H4 H 0.08950 0.60900 0.50260 C3 C 0.0396(3) 0.5458(4) 0.5453(4) H5 H 0.00440 0.57070 0.52770 H6 H 0.03080 0.49710 0.54330 C4 C 0.0624(4) 0.5650(6) 0.6156(6) H7 H 0.03520 0.55510 0.64290 H8 H 0.07080 0.61330 0.61790 H9 H 0.09670 0.53950 0.63360 C5? C 0.1512(5) 0.5088(7) 0.5335(7) H10? H 0.14300 0.46050 0.52400 H11? H 0.17630 0.51220 0.57950 C6? C 0.0974(5) 0.5450(5) 0.5340(6) H12? H 0.06940 0.53620 0.49100 H13? H 0.10390 0.59420 0.53840 C7? C 0.0750(5) 0.5158(5) 0.6005(5) H14? H 0.06160 0.46890 0.59250 H15? H 0.10510 0.51720 0.64260 C8? C 0.0282(5) 0.5624(5) 0.6060(5) H16? H 0.01240 0.54840 0.64430 H17? H -0.00080 0.56070 0.56360 H18? H 0.04250 0.60850 0.61370 C9 C 0.15063(15) 0.51964(15) 0.38377(17) H19 H 0.11730 0.54880 0.37100 H20 H 0.17520 0.53100 0.35290 C10 C 0.13194(17) 0.44700(17) 0.37022(19) H21 H 0.16520 0.41750 0.38060 H22 H 0.10800 0.43460 0.40160 C11 C 0.10028(19) 0.4340(2) 0.2979(2) H23 H 0.06590 0.46150 0.28830 H24 H 0.12330 0.44870 0.26630 C12 C 0.0847(2) 0.3611(2) 0.2838(2) H25 H 0.06420 0.35610 0.23620 H26 H 0.06110 0.34630 0.31410 H27 H 0.11850 0.33360 0.29190 C13 C 0.24167(15) 0.47756(15) 0.49410(17) H28 H 0.25990 0.48310 0.54300 H29 H 0.22370 0.43270 0.48860 C14 C 0.28632(15) 0.47870(16) 0.45350(17) H30 H 0.29820 0.52580 0.44910 H31 H 0.27060 0.46110 0.40710 C15 C 0.33680(18) 0.4367(2) 0.4873(2) H32 H 0.35200 0.45390 0.53400 H33 H 0.32480 0.38960 0.49120 C16 C 0.38193(18) 0.4376(2) 0.4487(3) H34 H 0.41330 0.40990 0.47280 H35 H 0.39460 0.48390 0.44540 H36 H 0.36750 0.41940 0.40280 C17 C 0.4087(5) 0.6477(5) 0.3791(6) H37 H 0.44590 0.62950 0.37840 H38 H 0.38200 0.60960 0.37070 C18 C 0.3920(3) 0.6979(3) 0.3214(3) H39 H 0.35980 0.72420 0.32890 H40 H 0.42320 0.72970 0.32350 C19 C 0.3766(3) 0.6683(3) 0.2508(3) H41 H 0.34650 0.63490 0.24900 H42 H 0.36170 0.70460 0.21790 C20 C 0.4236(6) 0.6351(7) 0.2287(5) H43 H 0.41040 0.61720 0.18250 H44 H 0.43800 0.59810 0.26010 H45 H 0.45320 0.66800 0.22920 C21? C 0.4144(14) 0.6309(13) 0.3902(18) H46? H 0.45160 0.60940 0.39770 H47? H 0.38620 0.59460 0.38490 C22? C 0.4042(8) 0.6725(11) 0.3247(9) H48? H 0.36720 0.69420 0.31760 H49? H 0.43250 0.70870 0.33030 C23? C 0.4065(8) 0.6313(9) 0.2611(9) H50? H 0.44120 0.60450 0.27130 H51? H 0.37490 0.59920 0.25250 C24? C 0.4045(10) 0.6679(14) 0.2005(10) H52? H 0.40350 0.63650 0.16270 H53? H 0.43760 0.69650 0.20630 H54? H 0.37100 0.69620 0.19040 C25 C 0.44569(15) 0.61636(17) 0.52372(18) H55 H 0.42010 0.57760 0.52080 H56 H 0.47900 0.60070 0.50850 C26 C 0.46383(18) 0.6381(2) 0.59829(19) H57 H 0.43020 0.64850 0.61530 H58 H 0.48580 0.68010 0.60070 H59? H 0.50040 0.66100 0.60560 H60? H 0.43660 0.67090 0.60830 C27 C 0.4992(5) 0.5848(7) 0.6465(6) H61 H 0.53210 0.57180 0.62900 H62 H 0.51260 0.60400 0.69280 C28 C 0.4622(7) 0.5219(6) 0.6497(6) H63 H 0.48340 0.48900 0.68170 H64 H 0.45100 0.50160 0.60420 H65 H 0.42890 0.53550 0.66510 C29? C 0.4685(12) 0.5791(9) 0.6475(7) H66? H 0.48170 0.59760 0.69410 H67? H 0.43020 0.56230 0.64430 C30? C 0.5010(12) 0.5240(8) 0.6425(8) H68? H 0.49510 0.48930 0.67470 H69? H 0.54040 0.53740 0.65340 H70? H 0.49090 0.50610 0.59600 C31 C 0.46358(13) 0.74862(16) 0.47293(18) H71 H 0.44890 0.78340 0.43820 H72 H 0.46750 0.76990 0.51820 C32 C 0.52155(15) 0.72880(19) 0.4654(2) H73 H 0.53750 0.69580 0.50140 H74 H 0.51810 0.70630 0.42070 C33 C 0.56111(17) 0.7870(2) 0.4700(2) H75 H 0.56500 0.80930 0.51490 H76 H 0.54520 0.82030 0.43420 C34 C 0.61794(18) 0.7662(3) 0.4618(3) H77 H 0.64190 0.80600 0.46520 H78 H 0.61450 0.74500 0.41700 H79 H 0.63430 0.73410 0.49770 C35 C 0.3311(6) 0.6203(6) 0.7393(5) H80 H 0.35770 0.60490 0.71230 H81 H 0.35000 0.61730 0.78830 C36 C 0.2795(7) 0.5741(5) 0.7247(6) H82 H 0.25360 0.58940 0.75260 H83 H 0.26010 0.57880 0.67610 C37 C 0.2925(9) 0.5014(5) 0.7395(5) H84 H 0.31320 0.49670 0.78760 H85 H 0.31710 0.48540 0.71020 C38 C 0.2418(9) 0.4574(5) 0.7277(7) H86 H 0.25300 0.41050 0.73830 H87 H 0.22150 0.46070 0.67990 H88 H 0.21760 0.47210 0.75730 C39? C 0.3148(7) 0.6045(8) 0.7326(7) H89? H 0.34100 0.58520 0.70710 H90? H 0.33040 0.59550 0.78160 C40? C 0.2585(8) 0.5665(9) 0.7105(9) H91? H 0.24370 0.57140 0.66070 H92? H 0.23110 0.58610 0.73400 C41? C 0.2674(8) 0.4899(7) 0.7294(9) H93? H 0.29480 0.47070 0.70570 H94? H 0.28270 0.48540 0.77910 C42? C 0.2131(9) 0.4505(7) 0.7093(8) H95? H 0.22020 0.40300 0.72140 H96? H 0.19800 0.45440 0.66000 H97? H 0.18620 0.46870 0.73350 C43 C 0.3817(3) 0.7501(4) 0.7583(4) H98 H 0.39690 0.73150 0.80450 H99? H 0.40890 0.74020 0.73030 C44 C 0.3768(3) 0.8273(4) 0.7643(4) H100 H 0.35100 0.84440 0.72250 H101 H 0.36020 0.83760 0.80350 C45 C 0.4315(3) 0.8638(4) 0.7736(4) H102 H 0.44740 0.85460 0.73370 H103 H 0.42460 0.91280 0.77480 C46 C 0.4733(4) 0.8442(6) 0.8373(5) H104 H 0.50750 0.87040 0.84080 H105 H 0.48180 0.79610 0.83560 H106 H 0.45790 0.85320 0.87720 C47? C 0.3787(5) 0.7217(5) 0.7626(6) H107? H 0.38670 0.69720 0.80660 H108 H 0.40550 0.70630 0.73610 C48? C 0.3862(4) 0.7979(5) 0.7763(5) H109? H 0.37670 0.82220 0.73220 H110? H 0.35980 0.81270 0.80370 C49? C 0.4451(4) 0.8163(5) 0.8137(6) H111? H 0.45540 0.78980 0.85640 H112? H 0.47120 0.80410 0.78490 C50? C 0.4515(6) 0.8908(6) 0.8310(8) H113? H 0.49010 0.90000 0.85520 H114? H 0.42630 0.90320 0.86010 H115? H 0.44240 0.91730 0.78880 C51 C 0.26647(14) 0.72969(16) 0.77369(15) H116 H 0.26290 0.77930 0.77150 H117 H 0.22900 0.71060 0.75470 C52 C 0.28445(17) 0.70919(19) 0.84890(17) H118 H 0.28640 0.65950 0.85180 H119 H 0.32230 0.72690 0.86810 C53 C 0.24542(17) 0.73457(19) 0.89221(18) H120 H 0.20700 0.71990 0.87090 H121 H 0.25620 0.71350 0.93790 C54 C 0.24594(19) 0.8098(2) 0.9005(2) H122 H 0.22020 0.82270 0.92880 H123 H 0.23430 0.83110 0.85560 H124 H 0.28370 0.82470 0.92250 W1E* W 0.278(0) 0.83892(0) 0.51246(0) W2E* W 0.18149(0) 0.77971(0) 0.51674(0) W3E* W 0.22279(0) 0.76706(0) 0.40571(0) S1E* S 0.18824(3) 0.87417(3) 0.44048(4) S2E* S 0.23783(3) 0.84300(3) 0.61357(4) S3E* S 0.36338(3) 0.78912(4) 0.58237(4) S4E* S 0.31356(3) 0.81930(4) 0.40931(4) P3E* P 0.18759(4) 0.79608(5) 0.28151(4) C35E* C 0.1689(6) 0.8797(6) 0.2607(5) H80E* H 0.14230 0.89510 0.28770 H81E* H 0.15000 0.88270 0.21170 C36E* C 0.2205(7) 0.9259(5) 0.2753(6) H82E* H 0.24640 0.91060 0.24740 H83E* H 0.23990 0.92120 0.32390 C37E* C 0.2075(9) 0.9986(5) 0.2605(5) H84E* H 0.18680 1.00330 0.21240 H85E* H 0.18290 1.01460 0.28980 C38E* C 0.2582(9) 1.0426(5) 0.2723(7) H86E* H 0.24700 1.08950 0.26170 H87E* H 0.27850 1.03930 0.32010 H88E* H 0.28240 1.02790 0.24270 C43E* C 0.1183(3) 0.7499(4) 0.2417(4) H98E* H 0.10310 0.76850 0.19550 C44E* C 0.1232(3) 0.6727(4) 0.2357(4) H100E* H 0.14900 0.65560 0.27750 H101E* H 0.13980 0.66240 0.19650 C45E* C 0.0685(3) 0.6362(4) 0.2264(4) H102E* H 0.05260 0.64540 0.26630 H103E* H 0.07540 0.58720 0.22520 C46E* C 0.0267(4) 0.6558(6) 0.1627(5) H104E* H -0.00750 0.62960 0.15920 H105E* H 0.01820 0.70390 0.16440 H106E* H 0.04210 0.64680 0.12280 H108E* H 0.09450 0.79370 0.26390 C51E* C 0.23353(14) 0.77031(16) 0.22631(15) H116E* H 0.23710 0.72070 0.22850 H117E* H 0.27100 0.78940 0.24530 C52E* C 0.21555(17) 0.79081(19) 0.15110(17) H118E* H 0.21360 0.84050 0.14820 H119E* H 0.17770 0.77310 0.13190 C53E* C 0.25458(17) 0.76543(19) 0.10779(18) H120E* H 0.29300 0.78010 0.12910 H121E* H 0.24380 0.78650 0.06210 C54E* C 0.25406(19) 0.6902(2) 0.0995(2) H122E* H 0.27980 0.67730 0.07120 H123E* H 0.26570 0.66890 0.14440 H124E* H 0.21630 0.67530 0.07750 P1E* P 0.31264(4) 0.95851(4) 0.52900(4) C1E* C 0.3667(4) 0.9799(4) 0.4825(5) H1E* H 0.37630 1.02810 0.49070 H2E* H 0.35050 0.97450 0.43310 C2E* C 0.4200(3) 0.9395(3) 0.5006(4) H3E* H 0.43900 0.94920 0.54860 H4E* H 0.41050 0.89100 0.49740 C3E* C 0.4604(3) 0.9542(4) 0.4547(4) H5E* H 0.49560 0.92930 0.47230 H6E* H 0.46920 1.00290 0.45670 C4E* C 0.4376(4) 0.9350(6) 0.3844(6) H7E* H 0.46480 0.94490 0.35710 H8E* H 0.42920 0.88670 0.38210 H9E* H 0.40330 0.96050 0.36640 C9E* C 0.34937(15) 0.98036(15) 0.61623(17) H19E* H 0.38270 0.95120 0.62900 H20E* H 0.32480 0.96900 0.64710 C10E* C 0.36806(17) 1.05300(17) 0.62978(19) H21E* H 0.33480 1.08250 0.61940 H22E* H 0.39200 1.06540 0.59840 C11E* C 0.39972(19) 1.0660(2) 0.7021(2) H23E* H 0.43410 1.03850 0.71170 H24E* H 0.37670 1.05130 0.73370 C12E* C 0.4153(2) 1.1389(2) 0.7162(2) H25E* H 0.43580 1.14390 0.76380 H26E* H 0.43890 1.15370 0.68590 H27E* H 0.38150 1.16640 0.70810 C13E* C 0.25833(15) 1.02244(15) 0.50590(17) H28E* H 0.24010 1.01690 0.45700 H29E* H 0.27630 1.06730 0.51140 C14E* C 0.21368(15) 1.02130(16) 0.54650(17) H30E* H 0.20180 0.97420 0.55090 H31E* H 0.22940 1.03890 0.59290 C15E* C 0.16320(18) 1.0633(2) 0.5127(2) H32E* H 0.14800 1.04610 0.46600 H33E* H 0.17520 1.11040 0.50880 C16E* C 0.11807(18) 1.0624(2) 0.5513(3) H34E* H 0.08670 1.09010 0.52720 H35E* H 0.10540 1.01610 0.55460 H36E* H 0.13250 1.08060 0.59720 P2E* P 0.08886(3) 0.81836(4) 0.53513(4) C17E* C 0.0913(5) 0.8523(5) 0.6209(6) H37E* H 0.05410 0.87050 0.62160 H38E* H 0.11800 0.89040 0.62930 C18E* C 0.1080(3) 0.8021(3) 0.6786(3) H39E* H 0.14020 0.77580 0.67110 H40E* H 0.07680 0.77030 0.67650 C19E* C 0.1234(3) 0.8317(3) 0.7492(3) H41E* H 0.15350 0.86510 0.75100 H42E* H 0.13830 0.79540 0.78210 C20E* C 0.0764(6) 0.8649(7) 0.7713(5) H43E* H 0.08960 0.88280 0.81750 H44E* H 0.06200 0.90190 0.73990 H45E* H 0.04680 0.83200 0.77080 C25E* C 0.05431(15) 0.88364(17) 0.47628(18) H55E* H 0.07990 0.92240 0.47920 H56E* H 0.02100 0.89930 0.49150 C26E* C 0.03617(18) 0.8619(2) 0.40171(19) H57E* H 0.06980 0.85150 0.38470 H58E* H 0.01420 0.81990 0.39930 C27E* C 0.0008(5) 0.9152(7) 0.3535(6) H61E* H -0.03210 0.92820 0.37100 H62E* H -0.01260 0.89600 0.30720 C28E* C 0.0378(7) 0.9781(6) 0.3503(6) H63E* H 0.01660 1.01100 0.31830 H64E* H 0.04900 0.99840 0.39580 H65E* H 0.07110 0.96450 0.33490 C31E* C 0.03642(13) 0.75138(16) 0.52707(18) H71E* H 0.05110 0.71660 0.56180 H72E* H 0.03250 0.73010 0.48180 C32E* C -0.02155(15) 0.77120(19) 0.5346(2) H73E* H -0.03750 0.80420 0.49860 H74E* H -0.01810 0.79370 0.57930 C33E* C -0.06111(17) 0.7130(2) 0.5300(2) H75E* H -0.06500 0.69070 0.48510 H76E* H -0.04520 0.67970 0.56580 C34E* C -0.11794(18) 0.7338(3) 0.5382(3) H77E* H -0.14190 0.69400 0.53480 H78E* H -0.11450 0.75500 0.58300 H79E* H -0.13430 0.76590 0.50230 _cod_database_code 2000032