#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010710.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_2010710 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 393 _journal_page_last 396 _publ_section_title ; 4-Chloroacetophenone [1-(4-methoxyphenyl)ethylidene]hydrazone ; loop_ _publ_author_name 'Lewis, Michael' 'Barnes, Charles L.' 'Glaser, Rainer' _chemical_formula_moiety 'C17 H17 Cl N2 O' _chemical_formula_sum 'C17 H17 Cl N2 O' _chemical_formula_weight 300.78 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' _cell_length_a 6.3260(3) _cell_length_b 31.465(2) _cell_length_c 7.6680(4) _cell_angle_alpha 90.2640(10) _cell_angle_beta 95.8910(10) _cell_angle_gamma 90.1540(10) _cell_volume 1518.21(14) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.316 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 Cl1A .5483(3) .03558(5) .59592(19) .0566(4) Uani 1 Cl O1A -.0149(6) .45699(11) 1.1130(4) .0424(9) Uani 1 O N1A .2856(6) .23509(11) .7822(5) .0270(8) Uani 1 N N2A .1932(6) .27336(12) .8265(5) .0277(8) Uani 1 N C1A .1637(7) .20195(14) .7896(5) .0245(9) Uani 1 C C2A .2553(7) .16070(14) .7385(6) .0263(9) Uani 1 C C3A .1627(8) .12171(15) .7798(6) .0364(11) Uani 1 C H3A .0368 .1217 .8375 .044 Uiso 1 H C4A .2515(9) .08350(16) .7377(7) .0406(12) Uani 1 C H4A .1878 .0574 .7667 .049 Uiso 1 H C5A .4338(9) .08347(15) .6533(6) .0359(11) Uani 1 C C6A .5279(8) .12096(15) .6095(6) .0309(10) Uani 1 C H6A .6536 .1204 .5515 .037 Uiso 1 H C7A .4383(7) .15952(14) .6505(6) .0277(9) Uani 1 C H7A .5019 .1853 .6184 .033 Uiso 1 H C8A -.0506(8) .20329(16) .8549(7) .0386(11) Uani 1 C H8A3 -.1484 .1848 .7819 .046 Uiso 1 H H8A2 -.1041 .2325 .8491 .046 Uiso 1 H H8A1 -.0398 .1935 .9766 .046 Uiso 1 H C9A .3161(6) .29812(14) .9279(5) .0237(9) Uani 1 C C10A .2268(7) .33970(13) .9732(5) .0230(8) Uani 1 C C11A .3352(7) .36629(14) 1.1011(5) .0254(9) Uani 1 C H11A .4677 .3575 1.1589 .030 Uiso 1 H C12A .2511(8) .40499(15) 1.1434(6) .0312(10) Uani 1 C H12A .3269 .4226 1.2294 .037 Uiso 1 H C13A .0568(7) .41841(14) 1.0614(6) .0261(9) Uani 1 C C14A -.0528(7) .39230(15) .9355(6) .0308(10) Uani 1 C H14A -.1858 .4012 .8788 .037 Uiso 1 H C15A .0308(7) .35357(15) .8928(6) .0268(9) Uani 1 C H15A -.0462 .3360 .8071 .032 Uiso 1 H C16A .5382(7) .28680(15) 1.0019(6) .0326(10) Uani 1 C H16C .6331 .3110 .9893 .039 Uiso 1 H H16B .5873 .2622 .9384 .039 Uiso 1 H H16A .5388 .2798 1.1264 .039 Uiso 1 H C17A -.2137(9) .47129(18) 1.0318(7) .0534(16) Uani 1 C H17C -.3278 .4536 1.0698 .064 Uiso 1 H H17B -.2147 .4693 .9042 .064 Uiso 1 H H17A -.2357 .5009 1.0655 .064 Uiso 1 H Cl1B .9858(6) .97327(8) .5058(4) .0513(11) Uani .575(7) Cl O1B .4226(10) .54570(17) .9444(8) .0335(15) Uiso .575(7) O N1B .7216(6) .77698(13) .7598(5) .0327(9) Uani 1 N N2B .6283(6) .73830(12) .8017(5) .0303(8) Uani 1 N C1B .6008(7) .80158(15) .6610(6) .0297(10) Uani 1 C C2B .6892(7) .84334(15) .6181(6) .0297(10) Uani 1 C C3B .5800(8) .87041(16) .4950(6) .0363(11) Uani 1 C H3B .4465 .8617 .4378 .044 Uiso 1 H C4B .6619(9) .90906(17) .4557(7) .0420(13) Uani 1 C H4B .5853 .9268 .3717 .050 Uiso 1 H C5B .8556(8) .92243(15) .5377(7) .0375(12) Uani 1 C C6B .9703(9) .89646(16) .6608(7) .0416(12) Uani 1 C H6B 1.1038 .9055 .7171 .050 Uiso 1 H C7B .8855(8) .85694(16) .6999(7) .0346(11) Uani 1 C H7B .9625 .8391 .7833 .042 Uiso 1 H C8B .3812(8) .78975(16) .5825(7) .0387(11) Uani 1 C H8B3 .2847 .8136 .5953 .046 Uiso 1 H H8B2 .3316 .7649 .6432 .046 Uiso 1 H H8B1 .3841 .7831 .4578 .046 Uiso 1 H C9B .7500(7) .70532(14) .7940(5) .0271(9) Uani 1 C C10B .6602(7) .66388(14) .8423(5) .0267(9) Uani 1 C C11B .7503(8) .62573(15) .7930(6) .0328(11) Uani 1 C H11B .8743 .6263 .7329 .039 Uiso 1 H C12B .6609(8) .58712(15) .8307(6) .0363(12) Uani 1 C H12B .7247 .5615 .7970 .044 Uiso 1 H C13B .4782(8) .58552(14) .9176(6) .0311(10) Uani 1 C C14B .3894(8) .62323(14) .9693(6) .0327(10) Uani 1 C H14B .2667 .6225 1.0310 .039 Uiso 1 H C15B .4782(8) .66184(14) .9317(6) .0321(10) Uani 1 C H15B .4149 .6874 .9671 .039 Uiso 1 H C16B .9657(8) .70702(17) .7308(8) .0428(12) Uani 1 C H16F 1.0485 .6824 .7752 .051 Uiso 1 H H16E 1.0383 .7332 .7734 .051 Uiso 1 H H16D .9515 .7066 .6023 .051 Uiso 1 H C17B .2360(14) .5425(3) 1.0342(12) .039(2) Uiso .575(7) C Cl1C .1034(2) .00180(4) .06669(18) .0490(4) Uani 1 Cl O1C -.4585(5) .42402(9) .5654(4) .0284(7) Uani 1 O N1C -.1536(6) .19253(11) .3647(5) .0274(8) Uani 1 N N2C -.2441(6) .23104(11) .4103(5) .0277(8) Uani 1 N C1C -.2740(7) .16819(13) .2629(5) .0240(9) Uani 1 C C2C -.1846(7) .12643(13) .2164(6) .0248(9) Uani 1 C C3C -.2977(8) .09919(15) .0976(7) .0365(11) Uani 1 C H3C -.4354 .1069 .0466 .044 Uiso 1 H C4C -.2094(8) .06039(15) .0529(7) .0402(12) Uani 1 C H4C -.2874 .0417 -.0274 .048 Uiso 1 H C5C -.0092(8) .04947(14) .1257(6) .0357(11) Uani 1 C C6C .1045(8) .07580(16) .2442(6) .0353(11) Uani 1 C H6C .2419 .0678 .2950 .042 Uiso 1 H C7C .0166(8) .11406(15) .2886(6) .0319(10) Uani 1 C H7C .0954 .1323 .3703 .038 Uiso 1 H C8C -.4930(7) .17986(15) .1837(7) .0351(11) Uani 1 C H8C3 -.4892 .1864 .0592 .042 Uiso 1 H H8C2 -.5426 .2048 .2446 .042 Uiso 1 H H8C1 -.5902 .1560 .1956 .042 Uiso 1 H C9C -.1227(7) .26371(13) .4003(5) .0231(9) Uani 1 C C10C -.2113(6) .30536(13) .4492(5) .0214(8) Uani 1 C C11C -.1216(7) .34374(13) .3972(5) .0246(9) Uani 1 C H11C -.0005 .3429 .3336 .030 Uiso 1 H C12C -.2073(7) .38264(13) .4376(6) .0260(9) Uani 1 C H12C -.1450 .4082 .4016 .031 Uiso 1 H C13C -.3853(6) .38415(13) .5313(5) .0216(8) Uani 1 C C14C -.4771(6) .34658(13) .5824(5) .0236(9) Uani 1 C H14C -.5987 .3474 .6454 .028 Uiso 1 H C15C -.3900(6) .30789(14) .5408(5) .0246(9) Uani 1 C H15C -.4541 .2824 .5758 .029 Uiso 1 H C16C .0923(7) .26221(15) .3365(7) .0354(11) Uani 1 C H16I .0819 .2708 .2133 .043 Uiso 1 H H16H .1479 .2332 .3476 .043 Uiso 1 H H16G .1883 .2816 .4069 .043 Uiso 1 H C17C -.6431(8) .42766(15) .6533(7) .0365(11) Uani 1 C H17F -.6192 .4139 .7680 .044 Uiso 1 H H17E -.7626 .4138 .5836 .044 Uiso 1 H H17D -.6757 .4578 .6693 .044 Uiso 1 H Cl1D .8064(2) .50219(4) .50457(16) .0472(3) Uani 1 Cl O1D 1.3775(5) .92542(10) .0350(5) .0379(8) Uani 1 O N1D 1.0625(6) .69414(12) .2186(5) .0285(8) Uani 1 N N2D 1.1529(6) .73258(12) .1756(5) .0300(8) Uani 1 N C1D 1.1849(7) .66975(13) .3210(5) .0242(9) Uani 1 C C2D 1.0918(7) .62773(13) .3634(6) .0238(9) Uani 1 C C3D 1.2045(8) .60038(15) .4832(6) .0333(11) Uani 1 C H3D 1.3411 .6085 .5362 .040 Uiso 1 H C4D 1.1183(8) .56150(15) .5254(7) .0346(11) Uani 1 C H4D 1.1958 .5430 .6059 .042 Uiso 1 H C5D .9194(8) .55004(14) .4491(6) .0322(11) Uani 1 C C6D .8082(8) .57656(15) .3306(6) .0309(10) Uani 1 C H6D .6721 .5682 .2775 .037 Uiso 1 H C7D .8921(7) .61500(14) .2882(6) .0289(10) Uani 1 C H7D .8131 .6330 .2068 .035 Uiso 1 H C8D 1.4021(7) .68109(16) .3979(7) .0343(11) Uani 1 C H8D3 1.3997 .6880 .5224 .041 Uiso 1 H H8D2 1.4530 .7057 .3365 .041 Uiso 1 H H8D1 1.4973 .6570 .3858 .041 Uiso 1 H C9D 1.0328(7) .76529(14) .1862(6) .0251(9) Uani 1 C C10D 1.1206(7) .80666(14) .1391(6) .0257(9) Uani 1 C C11D 1.0362(8) .84507(15) .1939(6) .0312(10) Uani 1 C H11D .9155 .8444 .2581 .037 Uiso 1 H C12D 1.1233(8) .88368(15) .1575(6) .0330(11) Uani 1 C H12D 1.0623 .9092 .1958 .040 Uiso 1 H C13D 1.3015(7) .88540(14) .0640(6) .0287(10) Uani 1 C C14D 1.3931(7) .84795(14) .0112(6) .0281(9) Uani 1 C H14D 1.5162 .8488 -.0501 .034 Uiso 1 H C15D 1.3021(7) .80937(14) .0493(6) .0252(9) Uani 1 C H15D 1.3653 .7839 .0133 .030 Uiso 1 H C16D .8165(7) .76361(15) .2503(7) .0353(11) Uani 1 C H16L .8312 .7639 .3788 .042 Uiso 1 H H16K .7434 .7375 .2075 .042 Uiso 1 H H16J .7337 .7883 .2065 .042 Uiso 1 H C17D 1.5652(9) .92907(17) -.0536(9) .0490(14) Uani 1 C H17I 1.5417 .9150 -.1682 .059 Uiso 1 H H17H 1.6844 .9155 .0166 .059 Uiso 1 H H17G 1.5979 .9592 -.0697 .059 Uiso 1 H Cl1E .3339(6) .53723(11) .9759(4) .0422(12) Uiso .425(7) Cl O1E .9066(16) .9593(3) .4747(12) .045(3) Uiso .425(7) O C17E 1.115(2) .9733(5) .553(2) .055(4) Uiso .425(7) C 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 _atom_site_aniso_type_symbol Cl1A .0847(11) .0313(7) .0549(9) .0184(7) .0122(7) -.0019(6) Cl O1A .056(2) .041(2) .0287(18) .0090(16) -.0014(15) -.0087(15) O N1A .030(2) .0226(19) .029(2) -.0013(15) .0069(15) -.0019(14) N N2A .029(2) .0252(19) .0292(19) .0010(15) .0068(16) -.0011(15) N C1A .026(2) .028(2) .019(2) .0009(17) .0011(17) .0008(16) C C2A .029(2) .026(2) .023(2) -.0023(17) .0000(17) .0012(17) C C3A .041(3) .033(3) .037(3) -.002(2) .013(2) .005(2) C C4A .055(3) .030(3) .039(3) -.007(2) .009(2) .004(2) C C5A .056(3) .023(2) .028(2) .009(2) .000(2) -.0045(18) C C6A .035(3) .031(2) .027(2) .0015(19) .0042(19) -.0023(18) C C7A .032(2) .028(2) .023(2) -.0032(18) .0021(18) -.0005(17) C C8A .031(3) .033(3) .054(3) -.0043(19) .013(2) -.005(2) C C9A .022(2) .030(2) .020(2) -.0005(16) .0048(16) .0060(16) C C10A .029(2) .025(2) .0160(19) -.0019(16) .0055(16) .0026(15) C C11A .027(2) .031(2) .0176(19) .0010(17) -.0031(16) -.0005(16) C C12A .040(3) .035(3) .018(2) -.001(2) .0005(18) -.0027(17) C C13A .031(2) .023(2) .025(2) .0015(17) .0032(18) .0001(16) C C14A .032(2) .030(2) .030(2) .0071(19) .0048(19) .0026(18) C C15A .023(2) .030(2) .028(2) -.0020(17) .0027(17) -.0014(17) C C16A .030(2) .032(2) .034(2) .0038(19) -.002(2) -.0038(19) C C17A .065(4) .047(3) .047(3) .030(3) -.002(3) -.008(3) C Cl1B .076(3) .0295(14) .0515(16) -.0007(14) .0230(16) .0120(11) Cl N1B .035(2) .030(2) .035(2) .0048(16) .0128(17) .0069(16) N N2B .033(2) .0268(19) .032(2) .0017(16) .0058(16) .0042(15) N C1B .034(2) .033(2) .024(2) .0082(19) .0106(18) .0003(18) C C2B .031(2) .035(2) .024(2) .0096(19) .0079(18) .0019(18) C C3B .040(3) .040(3) .029(2) .007(2) .003(2) .006(2) C C4B .055(3) .041(3) .032(3) .017(2) .013(2) .013(2) C C5B .050(3) .029(2) .038(3) .008(2) .024(2) .010(2) C C6B .045(3) .035(3) .049(3) .005(2) .021(2) .008(2) C C7B .035(3) .031(3) .041(3) .003(2) .015(2) .010(2) C C8B .040(3) .036(3) .039(3) .004(2) .001(2) .003(2) C C9B .031(2) .031(2) .019(2) .0054(18) .0041(17) .0022(17) C C10B .031(2) .029(2) .020(2) .0061(18) .0033(17) .0013(17) C C11B .039(3) .035(3) .025(2) .012(2) .0044(19) -.0007(18) C C12B .046(3) .029(3) .033(3) .013(2) -.003(2) -.0052(19) C C13B .048(3) .020(2) .024(2) -.0022(19) -.002(2) -.0004(16) C C14B .043(3) .028(2) .029(2) .004(2) .010(2) .0034(18) C C15B .044(3) .023(2) .030(2) .0082(19) .010(2) .0040(18) C C16B .039(3) .041(3) .050(3) .006(2) .015(2) .009(2) C Cl1C .0747(10) .0220(6) .0539(8) .0117(6) .0231(7) -.0008(5) Cl O1C .0302(17) .0221(15) .0332(17) -.0016(12) .0044(13) -.0011(12) O N1C .030(2) .0225(19) .030(2) .0034(15) .0058(16) -.0004(15) N N2C .031(2) .0204(18) .033(2) .0030(15) .0077(16) -.0011(15) N C1C .031(2) .021(2) .021(2) .0006(16) .0071(17) .0009(16) C C2C .027(2) .022(2) .026(2) .0016(16) .0060(17) .0025(16) C C3C .038(3) .028(3) .043(3) .002(2) .002(2) -.003(2) C C4C .045(3) .026(3) .049(3) -.003(2) .002(2) -.010(2) C C5C .056(3) .019(2) .035(3) .009(2) .017(2) .0005(18) C C6C .039(3) .034(3) .033(3) .011(2) .007(2) .000(2) C C7C .041(3) .027(2) .028(2) .0057(19) .001(2) -.0059(18) C C8C .032(3) .030(2) .043(3) .0050(19) .000(2) -.002(2) C C9C .024(2) .024(2) .020(2) -.0002(16) -.0016(16) -.0021(16) C C10C .023(2) .024(2) .0172(19) -.0011(15) -.0013(15) -.0030(15) C C11C .024(2) .027(2) .023(2) -.0051(16) .0049(17) -.0001(16) C C12C .029(2) .023(2) .027(2) -.0058(16) .0054(18) .0017(17) C C13C .020(2) .024(2) .0186(19) -.0041(15) -.0056(16) -.0004(15) C C14C .021(2) .028(2) .022(2) -.0015(16) .0051(16) .0009(16) C C15C .025(2) .025(2) .024(2) -.0056(16) .0029(17) .0031(16) C C16C .031(3) .029(2) .048(3) .0035(19) .012(2) .001(2) C C17C .039(3) .027(2) .045(3) .0044(19) .014(2) -.004(2) C Cl1D .0806(10) .0235(6) .0402(7) -.0120(6) .0196(6) .0012(5) Cl O1D .0399(19) .0214(16) .056(2) -.0018(13) .0207(16) -.0004(14) O N1D .032(2) .0230(19) .031(2) -.0005(15) .0069(16) .0037(15) N N2D .037(2) .0242(19) .030(2) .0014(16) .0076(16) .0050(15) N C1D .030(2) .019(2) .025(2) .0001(16) .0099(17) -.0033(16) C C2D .031(2) .0171(19) .024(2) -.0003(16) .0062(17) -.0020(15) C C3D .039(3) .028(2) .033(3) .002(2) .003(2) .0057(19) C C4D .046(3) .024(2) .033(3) .001(2) -.001(2) .0046(19) C C5D .053(3) .014(2) .031(2) -.0064(19) .014(2) -.0008(17) C C6D .037(3) .032(2) .024(2) -.0069(19) .0029(19) -.0048(18) C C7D .039(3) .026(2) .021(2) -.0004(18) .0005(18) -.0002(17) C C8D .035(3) .030(3) .039(3) -.0007(19) .009(2) .003(2) C C9D .030(2) .025(2) .021(2) .0004(17) .0037(16) .0003(16) C C10D .029(2) .023(2) .025(2) .0025(17) .0037(17) .0014(16) C C11D .038(3) .027(2) .031(2) .0068(19) .017(2) .0027(18) C C12D .039(3) .024(2) .039(3) .0077(19) .016(2) .0031(19) C C13D .035(2) .021(2) .031(2) .0052(18) .0074(19) .0038(17) C C14D .031(2) .022(2) .033(2) -.0009(17) .0128(19) -.0007(17) C C15D .028(2) .022(2) .026(2) .0042(17) .0043(17) -.0009(16) C C16D .030(2) .030(3) .047(3) -.0021(19) .012(2) .007(2) C C17D .047(3) .031(3) .075(4) -.003(2) .028(3) .011(3) C 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 Cl1A C5A . . 1.748(5) yes O1A C13A . . 1.368(5) yes O1A C17A . . 1.420(6) no N1A C1A . . 1.300(6) yes N1A N2A . . 1.396(5) yes N2A C9A . . 1.297(6) yes C1A C2A . . 1.490(6) yes C1A C8A . . 1.493(6) no C2A C7A . . 1.399(6) no C2A C3A . . 1.409(7) no C3A C4A . . 1.379(7) no C3A H3A . . .9500 no C4A C5A . . 1.379(7) no C4A H4A . . .9500 no C5A C6A . . 1.378(7) no C6A C7A . . 1.389(6) no C6A H6A . . .9500 no C7A H7A . . .9500 no C8A H8A3 . . .9800 no C8A H8A2 . . .9800 no C8A H8A1 . . .9800 no C9A C10A . . 1.481(6) yes C9A C16A . . 1.505(6) no C10A C15A . . 1.399(6) no C10A C11A . . 1.408(6) no C11A C12A . . 1.381(6) no C11A H11A . . .9500 no C12A C13A . . 1.390(6) no C12A H12A . . .9500 no C13A C14A . . 1.393(6) no C14A C15A . . 1.381(6) no C14A H14A . . .9500 no C15A H15A . . .9500 no C16A H16C . . .9800 no C16A H16B . . .9800 no C16A H16A . . .9800 no C17A H17C . . .9800 no C17A H17B . . .9800 no C17A H17A . . .9800 no Cl1B O1E . . .689(9) no Cl1B C17E . . .861(14) no Cl1B C5B . . 1.826(6) yes O1B Cl1E . . .687(6) no O1B C13B . . 1.323(7) yes O1B C17B . . 1.430(11) no N1B C1B . . 1.284(6) yes N1B N2B . . 1.404(5) yes N2B C9B . . 1.299(5) yes C1B C2B . . 1.478(7) yes C1B C8B . . 1.501(7) no C2B C7B . . 1.398(7) no C2B C3B . . 1.404(6) no C3B C4B . . 1.368(7) no C3B H3B . . .9500 no C4B C5B . . 1.382(8) no C4B H4B . . .9500 no C5B O1E . . 1.311(9) no C5B C6B . . 1.398(7) no C6B C7B . . 1.399(7) no C6B H6B . . .9500 no C7B H7B . . .9500 no C8B H8B3 . . .9800 no C8B H8B2 . . .9800 no C8B H8B1 . . .9800 no C9B C10B . . 1.485(6) yes C9B C16B . . 1.495(7) no C10B C11B . . 1.398(6) no C10B C15B . . 1.401(7) no C11B C12B . . 1.383(7) no C11B H11B . . .9500 no C12B C13B . . 1.393(7) no C12B H12B . . .9500 no C13B C14B . . 1.388(6) no C13B Cl1E . . 1.850(6) no C14B C15B . . 1.381(7) no C14B H14B . . .9500 no C15B H15B . . .9500 no C16B H16F . . .9800 no C16B H16E . . .9800 no C16B H16D . . .9800 no C17B Cl1E . . .818(9) no Cl1C C5C . . 1.740(4) yes O1C C13C . . 1.372(5) yes O1C C17C . . 1.412(6) no N1C C1C . . 1.283(5) yes N1C N2C . . 1.400(5) yes N2C C9C . . 1.289(6) yes C1C C2C . . 1.488(5) yes C1C C8C . . 1.502(6) no C2C C3C . . 1.390(6) no C2C C7C . . 1.392(6) no C3C C4C . . 1.400(6) no C3C H3C . . .9500 no C4C C5C . . 1.376(7) no C4C H4C . . .9500 no C5C C6C . . 1.373(7) no C6C C7C . . 1.383(6) no C6C H6C . . .9500 no C7C H7C . . .9500 no C8C H8C3 . . .9800 no C8C H8C2 . . .9800 no C8C H8C1 . . .9800 no C9C C10C . . 1.488(5) yes C9C C16C . . 1.493(6) no C10C C15C . . 1.394(6) no C10C C11C . . 1.409(6) no C11C C12C . . 1.387(6) no C11C H11C . . .9500 no C12C C13C . . 1.397(6) no C12C H12C . . .9500 no C13C C14C . . 1.391(6) no C14C C15C . . 1.387(6) no C14C H14C . . .9500 no C15C H15C . . .9500 no C16C H16I . . .9800 no C16C H16H . . .9800 no C16C H16G . . .9800 no C17C H17F . . .9800 no C17C H17E . . .9800 no C17C H17D . . .9800 no Cl1D C5D . . 1.738(5) yes O1D C13D . . 1.374(5) yes O1D C17D . . 1.432(6) no N1D C1D . . 1.299(5) yes N1D N2D . . 1.392(5) yes N2D C9D . . 1.288(5) yes C1D C8D . . 1.481(7) no C1D C2D . . 1.497(6) yes C2D C7D . . 1.391(6) no C2D C3D . . 1.403(6) no C3D C4D . . 1.391(7) no C3D H3D . . .9500 no C4D C5D . . 1.378(7) no C4D H4D . . .9500 no C5D C6D . . 1.377(7) no C6D C7D . . 1.373(6) no C6D H6D . . .9500 no C7D H7D . . .9500 no C8D H8D3 . . .9800 no C8D H8D2 . . .9800 no C8D H8D1 . . .9800 no C9D C10D . . 1.475(6) yes C9D C16D . . 1.502(6) no C10D C15D . . 1.401(6) no C10D C11D . . 1.403(6) no C11D C12D . . 1.374(7) no C11D H11D . . .9500 no C12D C13D . . 1.398(7) no C12D H12D . . .9500 no C13D C14D . . 1.391(6) no C14D C15D . . 1.387(6) no C14D H14D . . .9500 no C15D H15D . . .9500 no C16D H16L . . .9800 no C16D H16K . . .9800 no C16D H16J . . .9800 no C17D H17I . . .9800 no C17D H17H . . .9800 no C17D H17G . . .9800 no O1E C17E . . 1.459(14) no