#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200049.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_2200049 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m1 _journal_page_last m2 _publ_section_title ; Bis[1,2-bis(diphenylphosphino)ethane-P,P'](dithioformato-S,S')technetium tris(benzene) solvate ; loop_ _publ_author_name 'Bryan, Jeffrey C.' 'Burrell, Anthony K.' 'Kubas, Gregory J.' _chemical_name_common ; Bis[1,2-bis(diphenylphosphino)ethane-P,P'](dithioformato-S,S')technetium tris(benzene) solvate ; _chemical_formula_moiety 'C53 H49 P4 S2 Tc, 3C6 H6' _chemical_formula_sum 'C71 H67 P4 S2 Tc' _chemical_formula_iupac '[Tc (C1 H1 S2) (C26 H24 P2)2], 3C6 H6' _chemical_formula_weight 1207.2 _symmetry_cell_setting 'Triclinic' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 14.132(4) _cell_length_b 14.738(6) _cell_length_c 17.031(4) _cell_angle_alpha 65.79(3) _cell_angle_beta 88.10(3) _cell_angle_gamma 67.88(3) _cell_volume 2966(2) _cell_formula_units_Z 2 _cell_measurement_temperature 193 _exptl_crystal_density_diffrn 1.35 _diffrn_ambient_temperature 193 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_type_symbol Tc .68692(2) .67315(2) .61216(2) .01240(10) Uani 1.000 Tc S1 .69885(7) .77850(7) .69129(5) .0187(2) Uani 1.000 S S2 .55321(7) .85846(7) .54825(6) .0195(2) Uani 1.000 S P1 .59799(7) .59135(7) .72035(5) .0152(2) Uani 1.000 P P2 .61640(7) .60808(7) .53325(5) .0146(2) Uani 1.000 P P3 .84407(6) .51919(7) .66499(5) .0138(2) Uani 1.000 P P4 .79020(7) .74527(7) .51157(5) .0157(2) Uani 1.000 P C1 .5795(3) .4860(3) .6984(2) .0184(10) Uani 1.000 C C2 .5363(3) .5400(3) .6021(2) .0175(10) Uani 1.000 C C3 .9215(3) .5270(3) .5740(2) .0178(10) Uani 1.000 C C4 .9228(3) .6399(3) .5326(2) .0193(10) Uani 1.000 C C5 .6008(3) .8864(3) .6197(2) .0211(11) Uani 1.000 C C10 .6493(3) .5237(3) .8367(2) .0173(10) Uani 1.000 C C11 .7350(3) .5332(3) .8652(2) .0207(10) Uani 1.000 C C12 .7744(3) .4837(3) .9526(2) .0261(11) Uani 1.000 C C13 .7274(3) .4250(3) 1.0136(2) .0302(11) Uani 1.000 C C14 .6414(3) .4159(3) .9870(2) .0311(12) Uani 1.000 C C15 .6026(3) .4647(3) .8996(2) .0247(11) Uani 1.000 C C20 .4656(3) .6714(3) .7318(2) .0173(10) Uani 1.000 C C21 .4522(3) .7593(3) .7498(2) .0246(11) Uani 1.000 C C22 .3571(3) .8202(3) .7651(3) .0295(12) Uani 1.000 C C23 .2735(3) .7935(3) .7616(2) .0298(12) Uani 1.000 C C24 .2846(3) .7078(3) .7427(2) .0274(11) Uani 1.000 C C25 .3803(3) .6466(3) .7275(2) .0227(11) Uani 1.000 C C30 .6933(2) .5106(3) .4903(2) .0157(9) Uani 1.000 C C31 .6947(3) .4075(3) .5175(2) .0210(10) Uani 1.000 C C32 .7518(3) .3390(3) .4801(3) .0265(11) Uani 1.000 C C33 .8076(3) .3730(3) .4151(3) .0305(12) Uani 1.000 C C34 .8089(3) .4758(3) .3870(2) .0256(11) Uani 1.000 C C35 .7523(3) .5434(3) .4246(2) .0206(10) Uani 1.000 C C40 .5145(3) .7032(3) .4366(2) .0175(10) Uani 1.000 C C41 .5156(3) .6958(3) .3573(2) .0201(10) Uani 1.000 C C42 .4376(3) .7702(3) .2885(2) .0241(11) Uani 1.000 C C43 .3572(3) .8552(3) .2956(2) .0282(11) Uani 1.000 C C44 .3554(3) .8629(3) .3746(2) .0255(11) Uani 1.000 C C45 .4323(3) .7872(3) .4443(2) .0196(10) Uani 1.000 C C50 .8583(3) .3764(3) .7085(2) .0183(10) Uani 1.000 C C51 .8445(3) .3242(3) .7953(2) .0241(11) Uani 1.000 C C52 .8546(3) .2176(3) .8293(3) .0286(11) Uani 1.000 C C53 .8780(3) .1607(3) .7788(3) .0287(11) Uani 1.000 C C54 .8928(3) .2108(3) .6935(3) .0271(11) Uani 1.000 C C55 .8824(3) .3183(3) .6588(2) .0216(11) Uani 1.000 C C60 .9481(3) .4991(3) .7430(2) .0179(10) Uani 1.000 C C61 .9472(3) .5847(3) .7584(2) .0232(11) Uani 1.000 C C62 1.0301(3) .5737(3) .8085(3) .0287(12) Uani 1.000 C C63 1.1150(3) .4762(3) .8439(2) .0298(11) Uani 1.000 C C64 1.1172(3) .3902(3) .8296(2) .0288(11) Uani 1.000 C C65 1.0346(3) .4006(3) .7797(2) .0235(11) Uani 1.000 C C70 .7575(3) .8042(3) .3924(2) .0192(10) Uani 1.000 C C71 .6558(3) .8479(3) .3552(2) .0297(14) Uani 1.000 C C72 .6300(4) .8977(4) .2650(3) .0437(16) Uani 1.000 C C73 .7059(4) .9041(4) .2118(3) .0455(18) Uani 1.000 C C74 .8070(4) .8611(3) .2487(3) .0425(14) Uani 1.000 C C75 .8323(4) .8129(3) .3378(3) .0362(14) Uani 1.000 C C80 .8167(3) .8584(3) .5141(2) .0190(10) Uani 1.000 C C81 .7497(3) .9648(3) .4639(2) .0236(11) Uani 1.000 C C82 .7672(3) 1.0513(3) .4633(3) .0325(13) Uani 1.000 C C83 .8534(3) 1.0330(3) .5135(3) .0339(14) Uani 1.000 C C84 .9192(3) .9276(3) .5653(3) .0322(12) Uani 1.000 C C85 .9014(3) .8411(3) .5670(2) .0247(11) Uani 1.000 C C90 .2282(3) .8795(3) .9528(3) .0340(14) Uani 1.000 C C91 .3118(3) .8622(3) 1.0053(3) .0329(12) Uani 1.000 C C92 .3021(3) .9316(3) 1.0433(3) .0353(12) Uani 1.000 C C93 .2087(3) 1.0187(3) 1.0286(3) .0352(14) Uani 1.000 C C94 .1267(3) 1.0348(3) .9771(3) .0344(12) Uani 1.000 C C95 .1359(3) .9650(3) .9393(3) .0329(12) Uani 1.000 C C100 .8798(13) .7290(17) .9410(8) .036(3) Uani .680 C C101 .9752(16) .726(2) .9628(9) .051(5) Uani .680 C C102 1.0166(14) .791(2) .9018(11) .044(6) Uani .680 C C103 .9663(11) .8543(15) .8176(9) .041(4) Uani .680 C C104 .8750(8) .8552(7) .7944(6) .028(3) Uani .680 C C105 .8296(7) .7921(9) .8575(6) .035(3) Uani .680 C C112 .41759(16) .2985(3) 1.0245(2) .042(2) Uani .730 C C113 .39980(16) .3366(3) .9348(2) .042(2) Uani .730 C C114 .39480(16) .2689(3) .8989(2) .061(3) Uani .730 C C115 .40758(16) .1631(3) .9528(2) .046(3) Uani .730 C C116 .42537(16) .1250(3) 1.0426(2) .058(3) Uani .730 C C117 .43037(16) .1927(3) 1.0784(2) .040(2) Uani .730 C C106 .869(3) .745(4) .9174(15) .055(10) Uani .320 C C107 .960(3) .722(4) .9661(18) .038(7) Uani .320 C C108 1.021(3) .777(3) .924(2) .030(6) Uani .320 C C109 .991(2) .854(3) .8382(17) .029(6) Uani .320 C C110 .9012(19) .881(2) .7926(12) .043(7) Uani .320 C C111 .84101(16) .8187(3) .8353(2) .040(7) Uani .320 C C118 .40322(16) .3277(3) .9738(2) .045(6) Uiso .270 C C119 .39618(16) .3167(3) .8909(2) .061(9) Uani .270 C C120 .39773(16) .2207(3) .8978(2) .039(5) Uiso .270 C C121 .40643(16) .1401(3) .9838(2) .055(6) Uani .270 C C122 .41054(16) .1490(3) 1.0512(2) .078(9) Uani .270 C C123 .41992(16) .2676(3) 1.0440(2) .067(8) Uani .270 C H1A .64600 .42330 .71110 .0220 Uiso 1.000 H H1B .53050 .46050 .73470 .0220 Uiso 1.000 H H2A .46490 .59410 .59250 .0210 Uiso 1.000 H H2B .53390 .48450 .58450 .0210 Uiso 1.000 H H3A .99270 .47110 .59600 .0210 Uiso 1.000 H H3B .89040 .51410 .53040 .0210 Uiso 1.000 H H4A .95160 .65130 .47730 .0230 Uiso 1.000 H H4B .96760 .64600 .57200 .0230 Uiso 1.000 H H5 .575(3) .953(3) .620(2) .0320 Uiso 1.000 H H11 .76690 .57430 .82380 .0250 Uiso 1.000 H H12 .83360 .49000 .97070 .0310 Uiso 1.000 H H13 .75430 .39110 1.07360 .0360 Uiso 1.000 H H14 .60890 .37610 1.02880 .0370 Uiso 1.000 H H15 .54340 .45800 .88190 .0300 Uiso 1.000 H H21 .50920 .77810 .75160 .0290 Uiso 1.000 H H22 .34950 .87940 .77780 .0360 Uiso 1.000 H H23 .20840 .83430 .77240 .0360 Uiso 1.000 H H24 .22700 .69030 .73990 .0330 Uiso 1.000 H H25 .38730 .58800 .71420 .0270 Uiso 1.000 H H31 .65620 .38310 .56230 .0250 Uiso 1.000 H H32 .75200 .26860 .49980 .0320 Uiso 1.000 H H33 .84530 .32670 .38920 .0360 Uiso 1.000 H H34 .84810 .49930 .34260 .0310 Uiso 1.000 H H35 .75350 .61320 .40550 .0250 Uiso 1.000 H H41 .57060 .63890 .35060 .0240 Uiso 1.000 H H42 .43920 .76290 .23550 .0290 Uiso 1.000 H H43 .30450 .90710 .24780 .0340 Uiso 1.000 H H44 .30080 .92060 .38070 .0310 Uiso 1.000 H H45 .42890 .79270 .49810 .0240 Uiso 1.000 H H51 .82820 .36230 .83070 .0290 Uiso 1.000 H H52 .84540 .18300 .88810 .0350 Uiso 1.000 H H53 .88380 .08780 .80250 .0340 Uiso 1.000 H H54 .90990 .17200 .65860 .0330 Uiso 1.000 H H55 .89210 .35240 .60000 .0260 Uiso 1.000 H H61 .88910 .65200 .73440 .0280 Uiso 1.000 H H62 1.02830 .63320 .81840 .0340 Uiso 1.000 H H63 1.17170 .46850 .87810 .0360 Uiso 1.000 H H64 1.17560 .32320 .85400 .0340 Uiso 1.000 H H65 1.03680 .34060 .77050 .0280 Uiso 1.000 H H71 .60340 .84390 .39120 .0360 Uiso 1.000 H H72 .56000 .92740 .23980 .0520 Uiso 1.000 H H73 .68820 .93790 .15030 .0550 Uiso 1.000 H H74 .85960 .86460 .21270 .0510 Uiso 1.000 H H75 .90220 .78490 .36260 .0430 Uiso 1.000 H H81 .69040 .97850 .42900 .0290 Uiso 1.000 H H82 .71990 1.12350 .42840 .0390 Uiso 1.000 H H83 .86700 1.09200 .51210 .0400 Uiso 1.000 H H84 .97790 .91430 .60060 .0380 Uiso 1.000 H H85 .94690 .76920 .60420 .0300 Uiso 1.000 H H90 .23460 .83240 .92620 .0410 Uiso 1.000 H H91 .37570 .80280 1.01530 .0400 Uiso 1.000 H H92 .35930 .91970 1.07940 .0420 Uiso 1.000 H H93 .20220 1.06670 1.05430 .0420 Uiso 1.000 H H94 .06270 1.09410 .96710 .0410 Uiso 1.000 H H95 .07820 .97650 .90390 .0400 Uiso 1.000 H H100 .84970 .68710 .98390 .0430 Uiso .680 H H101 1.01170 .68020 1.01990 .0610 Uiso .680 H H102 1.08010 .79120 .91770 .0540 Uiso .680 H H103 .99590 .89770 .77560 .0490 Uiso .680 H H104 .84140 .89800 .73610 .0340 Uiso .680 H H105 .76490 .79360 .84200 .0410 Uiso .680 H H112 .42100 .34490 1.04910 .0500 Uiso .730 H H113 .39110 .40890 .89790 .0500 Uiso .730 H H114 .38260 .29490 .83750 .0730 Uiso .730 H H115 .40420 .11670 .92830 .0550 Uiso .730 H H116 .43410 .05270 1.07940 .0700 Uiso .730 H H117 .44250 .16670 1.13980 .0480 Uiso .730 H H106 .82640 .70740 .94380 .0670 Uiso .320 H H107 .97890 .67150 1.02550 .0470 Uiso .320 H H108 1.08390 .76200 .95390 .0350 Uiso .320 H H109 1.03550 .88850 .81070 .0350 Uiso .320 H H110 .87850 .93710 .73530 .0520 Uiso .320 H H111 .77980 .83100 .80380 .0480 Uiso .320 H H118 .39130 .39910 .96550 .0540 Uiso .270 H H119 .39090 .37400 .83600 .0740 Uiso .270 H H120 .39320 .20790 .84800 .0460 Uiso .270 H H121 .40930 .07260 .98860 .0660 Uiso .270 H H122 .40880 .09440 1.10530 .0940 Uiso .270 H H123 .43650 .27910 1.09190 .0810 Uiso .270 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Tc .01140(10) .01220(10) .01330(10) -.00460(10) .00160(10) -.00540(10) S1 .0178(4) .0192(4) .0209(4) -.0064(4) .0014(3) -.0111(4) S2 .0172(4) .0149(4) .0226(4) -.0030(4) -.0020(3) -.0073(3) P1 .0149(4) .0156(4) .0155(4) -.0064(4) .0038(3) -.0069(3) P2 .0134(4) .0156(4) .0158(4) -.0063(4) .0025(3) -.0073(3) P3 .0116(4) .0137(4) .0156(4) -.0046(3) .0024(3) -.0062(3) P4 .0160(4) .0142(4) .0163(4) -.0064(4) .0041(3) -.0057(3) C1 .0201(18) .0171(17) .0187(17) -.0089(15) .0067(14) -.0073(14) C2 .0145(17) .0205(17) .0214(18) -.0094(15) .0030(14) -.0104(15) C3 .0191(18) .0151(17) .0190(17) -.0061(14) .0045(14) -.0078(14) C4 .0154(17) .0160(17) .0259(19) -.0079(15) .0062(14) -.0073(15) C5 .0235(19) .0168(17) .0249(19) -.0084(16) .0075(15) -.0106(15) C10 .0164(17) .0151(16) .0158(17) -.0022(14) .0044(14) -.0062(14) C11 .0185(18) .0225(18) .0176(17) -.0044(15) .0033(14) -.0089(15) C12 .0210(19) .029(2) .025(2) -.0046(17) -.0008(16) -.0130(17) C13 .038(2) .0239(19) .0160(18) -.0017(18) -.0011(17) -.0062(15) C14 .040(2) .026(2) .023(2) -.0142(19) .0094(18) -.0061(16) C15 .024(2) .0241(19) .0234(19) -.0107(16) .0025(15) -.0066(15) C20 .0166(17) .0185(17) .0137(16) -.0074(14) .0032(13) -.0037(14) C21 .022(2) .0261(19) .026(2) -.0104(16) .0071(16) -.0110(16) C22 .030(2) .028(2) .033(2) -.0084(18) .0103(17) -.0187(18) C23 .020(2) .039(2) .027(2) -.0056(18) .0099(16) -.0171(18) C24 .0159(19) .041(2) .025(2) -.0112(17) .0054(15) -.0143(18) C25 .0199(19) .029(2) .0216(18) -.0119(16) .0042(15) -.0112(16) C30 .0110(16) .0205(17) .0164(16) -.0058(14) -.0005(13) -.0089(14) C31 .0125(17) .0228(18) .0274(19) -.0057(15) -.0003(14) -.0115(16) C32 .0181(19) .026(2) .044(2) -.0109(16) .0026(17) -.0210(18) C33 .021(2) .040(2) .044(2) -.0071(18) .0057(17) -.035(2) C34 .0176(19) .042(2) .0251(19) -.0141(17) .0058(15) -.0198(18) C35 .0194(18) .0251(18) .0217(18) -.0112(16) .0035(14) -.0121(15) C40 .0176(18) .0186(17) .0185(17) -.0100(15) .0019(14) -.0074(14) C41 .0170(18) .0227(18) .0215(18) -.0089(15) .0019(14) -.0094(15) C42 .027(2) .029(2) .0159(18) -.0113(17) -.0003(15) -.0088(15) C43 .023(2) .029(2) .0238(19) -.0067(17) -.0063(16) -.0059(16) C44 .0162(18) .0232(19) .033(2) -.0027(16) .0018(16) -.0128(16) C45 .0136(17) .0225(18) .0248(18) -.0067(15) .0054(14) -.0127(15) C50 .0128(16) .0151(16) .0244(18) -.0047(14) .0019(14) -.0068(14) C51 .0204(19) .0177(18) .029(2) -.0034(15) .0064(16) -.0092(16) C52 .026(2) .0224(19) .027(2) -.0091(17) .0064(16) -.0016(16) C53 .024(2) .0163(18) .038(2) -.0094(16) -.0007(17) -.0029(16) C54 .024(2) .0216(19) .037(2) -.0076(16) .0006(17) -.0147(17) C55 .0192(18) .0188(18) .0234(19) -.0066(15) .0012(15) -.0066(15) C60 .0144(17) .0251(18) .0146(16) -.0080(15) .0039(13) -.0089(14) C61 .0156(18) .0251(19) .029(2) -.0054(16) .0028(15) -.0142(16) C62 .027(2) .033(2) .035(2) -.0142(18) .0046(17) -.0207(18) C63 .0170(19) .042(2) .031(2) -.0092(18) -.0015(16) -.0183(19) C64 .0174(19) .029(2) .030(2) -.0017(16) -.0052(16) -.0097(17) C65 .0212(19) .0232(19) .0228(19) -.0052(16) .0024(15) -.0100(15) C70 .030(2) .0161(17) .0119(16) -.0119(16) .0046(14) -.0041(13) C71 .045(3) .030(2) .0207(19) -.028(2) .0039(17) -.0051(16) C72 .062(3) .045(3) .029(2) -.039(2) -.012(2) -.003(2) C73 .097(4) .039(3) .0137(19) -.044(3) .009(2) -.0083(18) C74 .066(3) .035(2) .023(2) -.020(2) .020(2) -.0103(19) C75 .042(3) .027(2) .027(2) -.0082(19) .0136(19) -.0055(17) C80 .0208(18) .0178(17) .0206(18) -.0106(15) .0102(14) -.0083(14) C81 .025(2) .0208(18) .0241(19) -.0075(16) .0043(15) -.0104(15) C82 .047(3) .0167(18) .032(2) -.0125(18) .0188(19) -.0100(17) C83 .039(2) .033(2) .049(3) -.025(2) .025(2) -.027(2) C84 .032(2) .037(2) .045(2) -.023(2) .0142(19) -.026(2) C85 .0205(19) .0251(19) .032(2) -.0129(16) .0049(16) -.0120(16) C90 .045(3) .032(2) .036(2) -.021(2) .017(2) -.0203(19) C91 .021(2) .031(2) .044(2) -.0102(18) .0123(18) -.0143(19) C92 .030(2) .039(2) .035(2) -.019(2) .0000(18) -.0091(19) C93 .048(3) .030(2) .035(2) -.021(2) .011(2) -.0162(19) C94 .032(2) .024(2) .035(2) -.0074(18) .0086(19) -.0050(18) C95 .031(2) .036(2) .027(2) -.017(2) .0023(17) -.0058(18) C100 .044(6) .038(6) .028(4) -.012(5) .003(4) -.020(4) C101 .045(10) .049(8) .051(7) -.001(7) -.013(7) -.028(7) C102 .021(5) .059(12) .066(12) -.011(6) -.006(6) -.042(9) C103 .023(7) .040(5) .067(9) -.013(6) .004(6) -.030(6) C104 .021(5) .034(5) .031(4) -.011(3) .004(3) -.015(3) C105 .029(4) .057(5) .031(4) -.025(4) .010(3) -.024(4) C112 .026(4) .037(3) .058(5) -.005(3) .007(3) -.024(3) C113 .017(3) .062(4) .043(4) -.013(3) .003(3) -.021(3) C114 .024(4) .101(7) .076(5) -.018(4) .008(4) -.061(4) C115 .034(4) .059(4) .060(5) -.017(4) .006(3) -.042(4) C116 .048(5) .061(5) .085(6) -.024(4) .005(5) -.048(5) C117 .034(4) .049(4) .057(4) -.026(3) .015(3) -.033(3) C106 .056(15) .057(19) .08(2) -.036(15) .012(15) -.042(16) C107 .020(11) .033(13) .048(12) -.001(9) .020(7) -.014(11) C108 .030(10) .011(8) .032(11) .002(7) -.003(8) -.003(9) C109 .019(12) .032(9) .031(10) -.006(9) .002(9) -.012(8) C110 .040(15) .058(14) .045(9) -.018(10) -.001(9) -.037(8) C111 .026(9) .068(15) .058(13) -.019(8) .014(8) -.058(12) C119 .028(11) .091(17) .103(18) -.018(10) .008(11) -.082(15) C121 .058(14) .042(10) .026(9) -.006(10) .015(9) .009(8) C122 .063(18) .110(16) .048(12) -.028(15) .022(13) -.028(14) C123 .048(16) .085(15) .047(12) -.009(12) .026(11) -.025(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Tc S1 . . 2.4866(14) yes Tc S2 . . 2.4548(15) yes Tc P1 . . 2.3650(14) yes Tc P2 . . 2.3632(14) yes Tc P3 . . 2.3566(14) yes Tc P4 . . 2.3884(14) yes S1 C5 . . 1.673(4) no S2 C5 . . 1.666(4) no P1 C1 . . 1.846(5) no P1 C10 . . 1.838(3) no P1 C20 . . 1.853(5) no P2 C2 . . 1.862(4) no P2 C30 . . 1.848(4) no P2 C40 . . 1.869(4) no P3 C3 . . 1.857(4) no P3 C50 . . 1.852(4) no P3 C60 . . 1.869(4) no P4 C4 . . 1.857(5) no P4 C70 . . 1.844(3) no P4 C80 . . 1.858(5) no C1 C2 . . 1.525(5) no C3 C4 . . 1.525(6) no C10 C11 . . 1.394(6) no C10 C15 . . 1.400(6) no C11 C12 . . 1.384(5) no C12 C13 . . 1.385(6) no C13 C14 . . 1.382(6) no C14 C15 . . 1.383(5) no C20 C21 . . 1.395(6) no C20 C25 . . 1.397(6) no C21 C22 . . 1.393(6) no C22 C23 . . 1.389(6) no C23 C24 . . 1.380(6) no C24 C25 . . 1.400(6) no C30 C31 . . 1.387(6) no C30 C35 . . 1.407(5) no C31 C32 . . 1.399(6) no C32 C33 . . 1.372(7) no C33 C34 . . 1.397(6) no C34 C35 . . 1.390(6) no C40 C41 . . 1.398(5) no C40 C45 . . 1.393(6) no C41 C42 . . 1.383(5) no C42 C43 . . 1.385(6) no C43 C44 . . 1.394(5) no C44 C45 . . 1.386(5) no C50 C51 . . 1.406(5) no C50 C55 . . 1.386(6) no C51 C52 . . 1.384(6) no C52 C53 . . 1.384(7) no C53 C54 . . 1.384(7) no C54 C55 . . 1.394(6) no C60 C61 . . 1.385(6) no C60 C65 . . 1.401(6) no C61 C62 . . 1.392(6) no C62 C63 . . 1.381(6) no C63 C64 . . 1.375(6) no C64 C65 . . 1.390(6) no C70 C71 . . 1.382(6) no C70 C75 . . 1.392(7) no C71 C72 . . 1.394(6) no C72 C73 . . 1.386(8) no C73 C74 . . 1.374(8) no C74 C75 . . 1.377(7) no C80 C81 . . 1.387(6) no C80 C85 . . 1.401(6) no C81 C82 . . 1.383(6) no C82 C83 . . 1.386(6) no C83 C84 . . 1.378(7) no C84 C85 . . 1.378(6) no C1 H1A . . .9897 no C1 H1B . . .9899 no C2 H2A . . .9893 no C2 H2B . . .9913 no C3 H3A . . .9895 no C3 H3B . . .9905 no C4 H4A . . .9885 no C4 H4B . . .9898 no C5 H5 . . .91(4) no C11 H11 . . .9495 no C12 H12 . . .9501 no C13 H13 . . .9499 no C14 H14 . . .9490 no C15 H15 . . .9507 no C21 H21 . . .9504 no C22 H22 . . .9499 no C23 H23 . . .9511 no C24 H24 . . .9498 no C25 H25 . . .9495 no C31 H31 . . .9499 no C32 H32 . . .9494 no C33 H33 . . .9495 no C34 H34 . . .9490 no C35 H35 . . .9501 no C41 H41 . . .9498 no C42 H42 . . .9504 no C43 H43 . . .9502 no C44 H44 . . .9499 no C45 H45 . . .9505 no C51 H51 . . .9502 no C52 H52 . . .9499 no C53 H53 . . .9509 no C54 H54 . . .9507 no C55 H55 . . .9509 no C61 H61 . . .9495 no C62 H62 . . .9499 no C63 H63 . . .9500 no C64 H64 . . .9494 no C65 H65 . . .9487 no C71 H71 . . .9491 no C72 H72 . . .9499 no C73 H73 . . .9505 no C74 H74 . . .9507 no C75 H75 . . .9498 no C81 H81 . . .9505 no C82 H82 . . .9510 no C83 H83 . . .9498 no C84 H84 . . .9497 no C85 H85 . . .9492 no C90 C91 . . 1.384(7) no C90 C95 . . 1.374(7) no C91 C92 . . 1.384(7) no C92 C93 . . 1.391(7) no C93 C94 . . 1.363(7) no C94 C95 . . 1.388(7) no C90 H90 . . .9504 no C91 H91 . . .9505 no C92 H92 . . .9487 no C93 H93 . . .9502 no C94 H94 . . .9506 no C95 H95 . . .9496 no C100 C101 . . 1.39(3) no C100 C105 . . 1.370(17) no C101 C102 . . 1.38(3) no C102 C103 . . 1.38(2) no C103 C104 . . 1.36(2) no C104 C105 . . 1.420(15) no C100 H100 . . .9504 no C101 H101 . . .9487 no C102 H102 . . .9473 no C103 H103 . . .9498 no C104 H104 . . .9493 no C105 H105 . . .9498 no C112 C113 . . 1.388(4) no C112 C117 . . 1.390(5) no C113 C114 . . 1.389(6) no C114 C115 . . 1.390(5) no C115 C116 . . 1.390(4) no C116 C117 . . 1.388(6) no C112 H112 . . .9522 no C113 H113 . . .9501 no C114 H114 . . .9506 no C115 H115 . . .9508 no C116 H116 . . .9496 no C117 H117 . . .9505 no C106 C107 . . 1.40(6) no C106 C111 . . 1.33(3) no C107 C108 . . 1.39(6) no C108 C109 . . 1.39(4) no C109 C110 . . 1.34(4) no C110 C111 . . 1.45(3) no C106 H106 . . .9490 no C107 H107 . . .9484 no C108 H108 . . .9424 no C109 H109 . . .9483 no C110 H110 . . .9477 no C111 H111 . . .9497 no C118 C119 . . 1.496(5) no C118 C123 . . 1.124(5) no C119 C120 . . 1.363(6) no C120 C121 . . 1.431(5) no C121 C122 . . 1.213(5) no C122 C123 . . 1.757(6) no C118 H118 . . .9496 no C119 H119 . . .9500 no C120 H120 . . .9502 no C121 H121 . . .9493 no C122 H122 . . .9499 no C123 H123 . . .9514 no