#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/23/2012310.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_2012310 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1292 _journal_page_last 1294 _publ_section_title ; \m-Bis(diphenylphosphino)methane-P:P'-octacarbonyldimanganese(Mn-Mn) and its toluene hemisolvate ; loop_ _publ_author_name 'Baxley, Gregory T.' 'Stiegman, Albert E.' 'Nieckarz, Gregory F.' 'Weakley, Timothy J. R.' 'Tyler, David R.' 'Gilbertson, John' _chemical_formula_moiety 'C33 H22 Mn2 O8 P2' _chemical_formula_sum 'C33 H22 Mn2 O8 P2' _chemical_formula_structural '[Mn2 (C O)8 (C25 H22 P2)]' _chemical_formula_iupac '[Mn2 (C O)8 (C25 H22 P2)]' _chemical_formula_weight 718.36 _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 12.6428(13) _cell_length_b 15.351(4) _cell_length_c 17.868(8) _cell_angle_alpha 111.91(3) _cell_angle_beta 94.05(3) _cell_angle_gamma 90.48(2) _cell_volume 3207(2) _cell_formula_units_Z 4 _cell_measurement_temperature 296 _exptl_crystal_density_diffrn 1.493 _diffrn_ambient_temperature 296 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy Mn1 .63360(4) .57371(3) .80651(3) .04516(14) Uani d ? . 1.000 Mn2 .44401(4) .65114(3) .74851(3) .04396(14) Uani d ? . 1.000 Mn3 -.08395(4) .06356(3) .80698(3) .04845(15) Uani d ? . 1.000 Mn4 .09363(4) .14851(3) .75367(3) .04508(14) Uani d ? . 1.000 P1 .57609(6) .42131(6) .73063(5) .0400(2) Uani d ? . 1.000 P2 .35764(6) .51136(6) .73066(5) .0400(2) Uani d ? . 1.000 P3 -.04169(6) -.08571(6) .72499(5) .0403(2) Uani d ? . 1.000 P4 .17740(6) .00971(6) .73295(5) .0413(2) Uani d ? . 1.000 O1 .8332(2) .5116(2) .86144(17) .0808(10) Uani d ? . 1.000 O2 .6966(2) .7728(2) .90398(19) .0961(11) Uani d ? . 1.000 O3 .5216(2) .57678(19) .94876(15) .0709(9) Uani d ? . 1.000 O4 .7370(2) .5905(2) .66782(17) .0805(10) Uani d ? . 1.000 O5 .2512(2) .72442(18) .69519(15) .0703(9) Uani d ? . 1.000 O6 .5637(3) .8247(2) .76701(19) .0966(12) Uani d ? . 1.000 O7 .4136(2) .74067(18) .92422(15) .0736(9) Uani d ? . 1.000 O8 .5188(2) .57306(19) .58306(15) .0709(9) Uani d ? . 1.000 O9 -.2759(2) -.0019(2) .85668(19) .0961(12) Uani d ? . 1.000 O10 -.1215(3) .2597(2) .9120(2) .1146(12) Uani d ? . 1.000 O11 .0505(2) .0583(2) .94934(16) .0793(10) Uani d ? . 1.000 O12 -.2142(2) .0886(2) .67140(18) .0861(11) Uani d ? . 1.000 O13 .2786(2) .22626(18) .70636(16) .0738(9) Uani d ? . 1.000 O14 -.0223(3) .3214(2) .77422(19) .1001(12) Uani d ? . 1.000 O15 .1545(2) .23252(18) .93124(16) .0758(9) Uani d ? . 1.000 O16 -.0099(2) .07432(19) .58648(15) .0708(9) Uani d ? . 1.000 C1 .7539(3) .5345(3) .8402(2) .0561(11) Uani d ? . 1.000 C2 .6713(3) .6973(3) .8654(2) .0639(12) Uani d ? . 1.000 C3 .5602(3) .5741(2) .8922(2) .0535(11) Uani d ? . 1.000 C4 .6935(3) .5831(2) .7188(2) .0542(11) Uani d ? . 1.000 C5 .3255(3) .6950(2) .71693(19) .0499(10) Uani d ? . 1.000 C6 .5198(3) .7573(3) .7612(2) .0627(12) Uani d ? . 1.000 C7 .4255(3) .7022(2) .8576(2) .0516(10) Uani d ? . 1.000 C8 .4917(3) .5992(2) .6477(2) .0498(10) Uani d ? . 1.000 C9 -.1992(3) .0217(3) .8372(2) .0641(12) Uani d ? . 1.000 C10 -.1065(3) .1844(3) .8704(3) .0733(13) Uani d ? . 1.000 C11 .0030(3) .0579(2) .8923(2) .0579(11) Uani d ? . 1.000 C12 -.1605(3) .0788(3) .7218(2) .0597(12) Uani d ? . 1.000 C13 .2067(3) .1959(2) .7259(2) .0520(10) Uani d ? . 1.000 C14 .0204(3) .2542(3) .7672(2) .0637(12) Uani d ? . 1.000 C15 .1316(3) .1960(2) .8640(2) .0555(11) Uani d ? . 1.000 C16 .0282(3) .0987(2) .6515(2) .0515(11) Uani d ? . 1.000 C17 .4378(2) .4082(2) .68657(17) .0420(9) Uani d ? . 1.000 C18 .5793(2) .3338(2) .7781(2) .0461(10) Uani d ? . 1.000 C19 .5451(3) .2422(3) .7325(2) .0614(12) Uani d ? . 1.000 C20 .5455(3) .1747(3) .7671(3) .0775(15) Uani d ? . 1.000 C21 .5802(3) .1988(4) .8464(3) .0836(18) Uani d ? . 1.000 C22 .6154(3) .2882(4) .8920(3) .0772(16) Uani d ? . 1.000 C23 .6156(3) .3565(3) .8585(2) .0579(11) Uani d ? . 1.000 C24 .6514(2) .3614(2) .64272(18) .0451(9) Uani d ? . 1.000 C25 .7421(3) .3159(3) .6536(2) .0603(12) Uani d ? . 1.000 C26 .8032(3) .2729(3) .5895(3) .0733(14) Uani d ? . 1.000 C27 .7760(4) .2763(3) .5158(3) .0766(14) Uani d ? . 1.000 C28 .6879(4) .3210(3) .5041(2) .0798(15) Uani d ? . 1.000 C29 .6261(3) .3641(3) .5676(2) .0646(12) Uani d ? . 1.000 C30 .3036(2) .5020(2) .81872(18) .0461(9) Uani d ? . 1.000 C31 .3279(3) .4316(3) .8475(2) .0576(11) Uani d ? . 1.000 C32 .2781(3) .4269(4) .9125(3) .0814(16) Uani d ? . 1.000 C33 .2046(4) .4911(5) .9482(3) .0942(18) Uani d ? . 1.000 C34 .1807(3) .5610(4) .9212(3) .0876(16) Uani d ? . 1.000 C35 .2305(3) .5672(3) .8573(2) .0630(12) Uani d ? . 1.000 C36 .2413(2) .4741(2) .65634(18) .0446(9) Uani d ? . 1.000 C37 .1527(3) .4305(3) .6687(2) .0598(11) Uani d ? . 1.000 C38 .0677(3) .4019(3) .6108(3) .0770(14) Uani d ? . 1.000 C39 .0711(3) .4141(3) .5396(3) .0762(14) Uani d ? . 1.000 C40 .1593(3) .4558(3) .5251(2) .0774(14) Uani d ? . 1.000 C41 .2443(3) .4863(3) .5832(2) .0633(12) Uani d ? . 1.000 C42 .0885(2) -.0935(2) .68320(17) .0420(9) Uani d ? . 1.000 C43 -.0368(2) -.1802(2) .76440(19) .0454(9) Uani d ? . 1.000 C44 -.0581(3) -.1674(3) .8425(2) .0614(12) Uani d ? . 1.000 C45 -.0510(3) -.2423(3) .8682(3) .0772(15) Uani d ? . 1.000 C46 -.0227(3) -.3276(3) .8177(3) .0796(16) Uani d ? . 1.000 C47 -.0022(3) -.3421(3) .7403(3) .0742(14) Uani d ? . 1.000 C48 -.0095(3) -.2690(2) .7131(2) .0574(11) Uani d ? . 1.000 C49 -.1348(2) -.1410(2) .63565(19) .0456(9) Uani d ? . 1.000 C50 -.2265(3) -.1839(3) .6448(2) .0637(12) Uani d ? . 1.000 C51 -.3025(3) -.2236(3) .5811(3) .0776(14) Uani d ? . 1.000 C52 -.2884(4) -.2196(3) .5078(3) .0783(14) Uani d ? . 1.000 C53 -.1988(4) -.1769(3) .4977(2) .0802(15) Uani d ? . 1.000 C54 -.1213(3) -.1375(3) .5608(2) .0650(12) Uani d ? . 1.000 C55 .2442(2) -.0030(2) .82202(18) .0472(10) Uani d ? . 1.000 C56 .3229(3) .0649(3) .8657(2) .0617(12) Uani d ? . 1.000 C57 .3755(3) .0608(3) .9344(3) .0799(14) Uani d ? . 1.000 C58 .3504(4) -.0104(4) .9597(3) .0872(17) Uani d ? . 1.000 C59 .2736(3) -.0773(3) .9182(3) .0786(16) Uani d ? . 1.000 C60 .2212(3) -.0751(3) .8473(2) .0596(12) Uani d ? . 1.000 C61 .2811(2) -.0215(2) .66161(19) .0464(10) Uani d ? . 1.000 C62 .2641(3) -.0103(3) .5880(2) .0650(12) Uani d ? . 1.000 C63 .3388(4) -.0358(3) .5316(2) .0780(15) Uani d ? . 1.000 C64 .4313(4) -.0729(3) .5481(3) .0834(16) Uani d ? . 1.000 C65 .4504(3) -.0839(3) .6200(3) .0813(15) Uani d ? . 1.000 C66 .3754(3) -.0592(3) .6767(2) .0630(12) Uani d ? . 1.000 H1 .4389 .3953 .6303 .050 Uiso c ? . 1.000 H2 .4047 .3565 .6940 .050 Uiso c ? . 1.000 H3 .5212 .2253 .6771 .074 Uiso c ? . 1.000 H4 .5217 .1119 .7355 .093 Uiso c ? . 1.000 H5 .5797 .1528 .8702 .100 Uiso c ? . 1.000 H6 .6401 .3040 .9471 .093 Uiso c ? . 1.000 H7 .6405 .4188 .8906 .070 Uiso c ? . 1.000 H8 .7623 .3143 .7052 .072 Uiso c ? . 1.000 H9 .8645 .2409 .5971 .088 Uiso c ? . 1.000 H10 .8189 .2473 .4722 .092 Uiso c ? . 1.000 H11 .6687 .3226 .4523 .096 Uiso c ? . 1.000 H12 .5652 .3961 .5592 .078 Uiso c ? . 1.000 H13 .3786 .3867 .8227 .069 Uiso c ? . 1.000 H14 .2950 .3789 .9323 .098 Uiso c ? . 1.000 H15 .1699 .4867 .9922 .113 Uiso c ? . 1.000 H16 .1298 .6055 .9464 .105 Uiso c ? . 1.000 H17 .2145 .6169 .8394 .076 Uiso c ? . 1.000 H18 .1497 .4198 .7176 .072 Uiso c ? . 1.000 H19 .0062 .3734 .6210 .092 Uiso c ? . 1.000 H20 .0126 .3938 .5000 .091 Uiso c ? . 1.000 H21 .1622 .4639 .4751 .093 Uiso c ? . 1.000 H22 .3050 .5157 .5729 .076 Uiso c ? . 1.000 H23 .1225 -.1464 .6879 .050 Uiso c ? . 1.000 H24 .0770 -.1025 .6277 .050 Uiso c ? . 1.000 H25 -.0776 -.1076 .8785 .074 Uiso c ? . 1.000 H26 -.0662 -.2334 .9218 .093 Uiso c ? . 1.000 H27 -.0171 -.3779 .8364 .095 Uiso c ? . 1.000 H28 .0170 -.4024 .7051 .089 Uiso c ? . 1.000 H29 .0042 -.2795 .6589 .069 Uiso c ? . 1.000 H30 -.2377 -.1864 .6960 .076 Uiso c ? . 1.000 H31 -.3646 -.2536 .5885 .093 Uiso c ? . 1.000 H32 -.3407 -.2464 .4640 .094 Uiso c ? . 1.000 H33 -.1891 -.1741 .4464 .096 Uiso c ? . 1.000 H34 -.0591 -.1082 .5526 .078 Uiso c ? . 1.000 H35 .3401 .1141 .8481 .074 Uiso c ? . 1.000 H36 .4290 .1070 .9641 .096 Uiso c ? . 1.000 H37 .3871 -.0131 1.0070 .105 Uiso c ? . 1.000 H38 .2558 -.1251 .9373 .094 Uiso c ? . 1.000 H39 .1700 -.1232 .8167 .071 Uiso c ? . 1.000 H40 .1999 .0154 .5763 .078 Uiso c ? . 1.000 H41 .3260 -.0276 .4817 .094 Uiso c ? . 1.000 H42 .4826 -.0911 .5093 .100 Uiso c ? . 1.000 H43 .5154 -.1087 .6314 .098 Uiso c ? . 1.000 H44 .3890 -.0682 .7262 .076 Uiso c ? . 1.000 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 Mn1 .0455(3) .0485(3) .0396(3) .0002(2) -.0017(2) .0153(2) Mn2 .0493(3) .0428(3) .0413(3) .0022(2) .0013(2) .0179(2) Mn3 .0525(3) .0465(3) .0431(3) .0072(2) .0147(2) .0110(2) Mn4 .0518(3) .0411(3) .0435(3) .0050(2) .0059(2) .0166(2) P1 .0417(4) .0449(5) .0351(4) .0037(4) .0024(3) .0171(4) P2 .0414(4) .0427(5) .0366(4) .0027(4) .0001(3) .0160(4) P3 .0454(5) .0415(5) .0346(4) .0029(4) .0083(3) .0142(4) P4 .0444(4) .0424(5) .0392(5) .0038(4) .0077(4) .0169(4) O1 .0521(16) .118(2) .094(2) .0061(15) -.0038(14) .0663(19) O2 .090(2) .0612(19) .103(2) -.0116(16) -.0142(17) -.0046(17) O3 .0735(17) .098(2) .0443(15) .0142(14) .0128(13) .0283(15) O4 .0777(19) .106(2) .0714(19) -.0118(16) .0138(15) .0479(17) O5 .0696(17) .0767(18) .0698(18) .0266(14) .0060(13) .0330(15) O6 .112(2) .077(2) .108(3) -.0340(18) -.0061(19) .0458(19) O7 .102(2) .0667(17) .0443(15) .0144(15) .0044(14) .0122(13) O8 .0802(18) .0849(19) .0475(16) .0113(14) .0109(13) .0236(14) O9 .080(2) .104(2) .109(3) -.0028(17) .0463(18) .039(2) O10 .113(3) .066(2) .123(3) .0225(18) .037(2) -.0175(19) O11 .097(2) .090(2) .0460(16) -.0009(16) .0008(15) .0215(15) O12 .080(2) .103(2) .085(2) .0263(17) .0028(16) .0472(19) O13 .0745(18) .0730(18) .0761(19) -.0204(14) .0061(14) .0308(15) O14 .124(3) .075(2) .105(3) .0461(19) .0145(19) .0359(18) O15 .104(2) .0704(18) .0448(16) -.0045(15) .0028(14) .0130(14) O16 .0797(18) .0833(19) .0473(16) .0035(14) -.0026(13) .0235(14) C1 .053(2) .072(3) .049(2) -.0061(18) .0022(16) .0292(19) C2 .057(2) .062(3) .058(2) .0046(19) -.0050(18) .008(2) C3 .051(2) .060(2) .046(2) .0063(16) -.0040(16) .0172(18) C4 .053(2) .057(2) .053(2) -.0051(16) -.0005(17) .0218(18) C5 .062(2) .048(2) .0402(19) .0054(16) .0085(16) .0155(16) C6 .072(3) .062(3) .058(2) -.002(2) .0010(19) .027(2) C7 .063(2) .0426(19) .048(2) .0018(16) -.0020(17) .0164(17) C8 .0502(19) .049(2) .053(2) .0042(15) .0021(16) .0221(17) C9 .069(3) .064(2) .059(2) .0087(19) .0226(19) .0181(19) C10 .067(3) .065(3) .074(3) .010(2) .021(2) .007(2) C11 .066(2) .056(2) .045(2) .0001(17) .0172(18) .0087(18) C12 .063(2) .054(2) .064(3) .0166(18) .0173(19) .0211(19) C13 .062(2) .0437(19) .049(2) -.0027(16) -.0021(17) .0175(16) C14 .078(3) .057(2) .055(2) .013(2) .0071(19) .0195(19) C15 .064(2) .047(2) .058(2) .0057(17) .0119(18) .0209(19) C16 .056(2) .046(2) .054(2) .0072(16) .0100(17) .0195(17) C17 .0440(17) .0445(18) .0348(17) .0022(14) -.0005(13) .0123(14) C18 .0406(17) .054(2) .053(2) .0090(15) .0091(15) .0302(17) C19 .062(2) .057(2) .072(3) .0046(18) .0053(19) .032(2) C20 .077(3) .061(3) .107(4) .000(2) .008(3) .045(3) C21 .071(3) .100(4) .119(4) .016(3) .023(3) .083(4) C22 .076(3) .105(4) .075(3) .017(3) .012(2) .061(3) C23 .059(2) .074(3) .054(2) .0100(18) .0059(17) .038(2) C24 .0463(18) .0477(19) .0412(18) .0040(15) .0082(14) .0156(15) C25 .053(2) .075(3) .059(2) .0095(18) .0092(17) .030(2) C26 .059(2) .083(3) .082(3) .020(2) .024(2) .032(3) C27 .091(3) .067(3) .072(3) .016(2) .042(2) .019(2) C28 .117(4) .078(3) .052(2) .028(3) .034(2) .029(2) C29 .084(3) .066(3) .050(2) .028(2) .0193(19) .0255(19) C30 .0445(18) .056(2) .0362(17) -.0061(15) -.0017(14) .0161(16) C31 .055(2) .073(3) .051(2) -.0124(18) -.0063(16) .0311(19) C32 .073(3) .121(4) .070(3) -.025(3) -.011(2) .062(3) C33 .081(3) .156(5) .046(3) -.025(3) .005(2) .039(3) C34 .077(3) .116(4) .053(3) .002(3) .020(2) .009(3) C35 .066(2) .068(3) .051(2) .0070(19) .0127(18) .0151(19) C36 .0440(18) .0417(18) .0452(19) .0064(14) -.0039(14) .0143(15) C37 .057(2) .065(2) .057(2) -.0045(18) -.0073(17) .0245(19) C38 .057(2) .079(3) .087(3) -.016(2) -.014(2) .026(3) C39 .068(3) .079(3) .067(3) .002(2) -.024(2) .016(2) C40 .082(3) .093(3) .053(2) .006(2) -.016(2) .027(2) C41 .059(2) .081(3) .052(2) -.0024(19) -.0086(17) .029(2) C42 .0467(18) .0437(18) .0365(17) .0051(14) .0081(13) .0152(14) C43 .0418(17) .050(2) .048(2) -.0029(14) .0013(14) .0238(16) C44 .071(2) .067(2) .052(2) -.0031(19) .0072(18) .0291(19) C45 .084(3) .093(3) .077(3) -.005(3) .005(2) .059(3) C46 .068(3) .082(3) .119(4) -.003(2) .004(3) .073(3) C47 .071(3) .054(2) .107(4) .0054(19) .011(2) .040(3) C48 .063(2) .050(2) .063(2) .0008(17) .0095(18) .0243(19) C49 .0493(19) .0393(18) .0461(19) .0046(14) .0011(15) .0142(15) C50 .052(2) .078(3) .059(2) -.0005(19) .0034(17) .023(2) C51 .058(2) .081(3) .084(3) -.008(2) -.011(2) .024(3) C52 .087(3) .061(3) .072(3) -.005(2) -.036(2) .015(2) C53 .114(4) .072(3) .051(2) -.011(3) -.019(2) .023(2) C54 .082(3) .064(2) .051(2) -.014(2) -.0077(19) .0272(19) C55 .0485(19) .054(2) .0389(18) .0120(15) .0076(14) .0160(16) C56 .061(2) .065(2) .053(2) .0030(18) -.0012(18) .0162(19) C57 .068(3) .097(3) .058(3) .007(2) -.012(2) .014(2) C58 .077(3) .135(5) .056(3) .026(3) -.001(2) .044(3) C59 .076(3) .112(4) .070(3) .022(3) .012(2) .059(3) C60 .061(2) .068(3) .056(2) .0134(18) .0082(17) .031(2) C61 .0477(19) .0442(18) .049(2) .0017(14) .0145(15) .0176(16) C62 .063(2) .080(3) .060(2) .0113(19) .0193(19) .034(2) C63 .089(3) .092(3) .065(3) .011(3) .033(2) .039(2) C64 .081(3) .082(3) .095(3) .014(2) .050(3) .034(3) C65 .064(3) .091(3) .095(3) .028(2) .030(2) .038(3) C66 .060(2) .069(3) .065(2) .0151(19) .0197(19) .028(2) 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 Mn1 Mn2 . . 2.9746(7) yes Mn1 P1 . . 2.3033(9) yes Mn1 C1 . . 1.788(4) yes Mn1 C2 . . 1.832(4) yes Mn1 C3 . . 1.844(4) yes Mn1 C4 . . 1.840(4) yes Mn2 P2 . . 2.3020(9) yes Mn2 C5 . . 1.788(4) yes Mn2 C6 . . 1.814(4) yes Mn2 C7 . . 1.842(4) yes Mn2 C8 . . 1.827(4) yes Mn3 Mn4 . . 2.9714(7) yes Mn3 P3 . . 2.3039(9) yes Mn3 C9 . . 1.784(4) yes Mn3 C10 . . 1.815(4) yes Mn3 C11 . . 1.844(4) yes Mn3 C12 . . 1.836(4) yes Mn4 P4 . . 2.3028(9) yes Mn4 C13 . . 1.781(4) yes Mn4 C14 . . 1.820(4) yes Mn4 C15 . . 1.854(4) yes Mn4 C16 . . 1.827(4) yes P1 C17 . . 1.844(3) no P1 C18 . . 1.837(3) no P1 C24 . . 1.835(3) no P2 C17 . . 1.834(3) no P2 C30 . . 1.812(3) no P2 C36 . . 1.843(3) no P3 C42 . . 1.842(3) no P3 C43 . . 1.833(3) no P3 C49 . . 1.833(3) no P4 C42 . . 1.828(3) no P4 C55 . . 1.824(3) no P4 C61 . . 1.834(3) no O1 C1 . . 1.150(4) no O2 C2 . . 1.135(4) no O3 C3 . . 1.140(4) no O4 C4 . . 1.136(4) no O5 C5 . . 1.151(4) no O6 C6 . . 1.137(4) no O7 C7 . . 1.137(4) no O8 C8 . . 1.150(4) no O9 C9 . . 1.153(4) no O10 C10 . . 1.143(4) no O11 C11 . . 1.144(4) no O12 C12 . . 1.145(4) no O13 C13 . . 1.151(4) no O14 C14 . . 1.138(4) no O15 C15 . . 1.135(4) no O16 C16 . . 1.147(4) no C17 H1 . . .95 no C17 H2 . . .95 no C18 C19 . . 1.383(5) no C18 C23 . . 1.388(4) no C19 C20 . . 1.391(5) no C19 H3 . . .95 no C20 C21 . . 1.362(6) no C20 H4 . . .95 no C21 C22 . . 1.360(6) no C21 H5 . . .95 no C22 C23 . . 1.387(5) no C22 H6 . . .95 no C23 H7 . . .95 no C24 C25 . . 1.386(4) no C24 C29 . . 1.373(4) no C25 C26 . . 1.383(5) no C25 H8 . . .95 no C26 C27 . . 1.358(5) no C26 H9 . . .95 no C27 C28 . . 1.357(6) no C27 H10 . . .95 no C28 C29 . . 1.382(5) no C28 H11 . . .95 no C29 H12 . . .95 no C30 C31 . . 1.387(4) no C30 C35 . . 1.387(5) no C31 C32 . . 1.383(5) no C31 H13 . . .95 no C32 C33 . . 1.368(7) no C32 H14 . . .95 no C33 C34 . . 1.359(7) no C33 H15 . . .95 no C34 C35 . . 1.374(5) no C34 H16 . . .95 no C35 H17 . . .95 no C36 C37 . . 1.373(4) no C36 C41 . . 1.391(4) no C37 C38 . . 1.383(5) no C37 H18 . . .95 no C38 C39 . . 1.357(6) no C38 H19 . . .95 no C39 C40 . . 1.367(6) no C39 H20 . . .95 no C40 C41 . . 1.386(5) no C40 H21 . . .95 no C41 H22 . . .95 no C42 H23 . . .95 no C42 H24 . . .95 no C43 C44 . . 1.382(4) no C43 C48 . . 1.392(4) no C44 C45 . . 1.388(5) no C44 H25 . . .95 no C45 C46 . . 1.353(6) no C45 H26 . . .95 no C46 C47 . . 1.359(6) no C46 H27 . . .95 no C47 C48 . . 1.381(5) no C47 H28 . . .95 no C48 H29 . . .95 no C49 C50 . . 1.378(5) no C49 C54 . . 1.381(5) no C50 C51 . . 1.381(5) no C50 H30 . . .95 no C51 C52 . . 1.357(6) no C51 H31 . . .95 no C52 C53 . . 1.361(6) no C52 H32 . . .95 no C53 C54 . . 1.386(5) no C53 H33 . . .95 no C54 H34 . . .95 no C55 C56 . . 1.397(5) no C55 C60 . . 1.379(5) no C56 C57 . . 1.376(5) no C56 H35 . . .95 no C57 C58 . . 1.372(6) no C57 H36 . . .95 no C58 C59 . . 1.363(6) no C58 H37 . . .95 no C59 C60 . . 1.399(5) no C59 H38 . . .95 no C60 H39 . . .95 no C61 C62 . . 1.390(5) no C61 C66 . . 1.382(4) no C62 C63 . . 1.381(5) no C62 H40 . . .95 no C63 C64 . . 1.366(6) no C63 H41 . . .95 no C64 C65 . . 1.362(6) no C64 H42 . . .95 no C65 C66 . . 1.386(5) no C65 H43 . . .95 no C66 H44 . . .95 no _cod_database_code 2012310