#------------------------------------------------------------------------------ #$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006675.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_2006675 _journal_volume C53 _journal_year 1997 _journal_page_first 1644 _journal_page_last 1647 _publ_section_title ; 5,11,17,23-Tetra-tert-butyl-26,28-dihydroxy-25,27-bis[2-(p-nitrobenzylidene- amino)ethoxy]calix[4]arene ; loop_ _publ_author_name 'Zhang, Wen-Chun' 'Chen, Xue-An' 'Zhao, Ling' 'Huang, Zhi-Tang' _chemical_formula_moiety 'C62 H72 N4 O8' _chemical_formula_sum 'C62 H72 N4 O8' _chemical_formula_structural '(C4 H9)4 (C6 H2)4 (C H2)4 (O H)2 (O C H2 C H2 N C H C6 H4 N O2)2' _chemical_formula_weight 1001.24 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.702(3) _cell_length_b 14.653(3) _cell_length_c 17.715(2) _cell_angle_alpha 88.722(12) _cell_angle_beta 77.38(2) _cell_angle_gamma 66.64(2) _cell_volume 2946.1(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.129 _refine_ls_R_factor_obs .0626 _refine_ls_wR_factor_obs .1527 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_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O12 .7565(2) .79175(15) .41337(12) .0500(6) Uani d . 1 . O O24 .0978(3) .7126(3) .4811(2) .142(2) Uani d . 1 . O O25 .0472(4) .8681(4) .4990(3) .168(2) Uani d . 1 . O O42 .6065(2) .7308(2) .34692(13) .0572(6) Uani d . 1 . O H42 .6367(2) .7568(2) .37112(13) .088(11) Uiso calc R 1 . H O62 .7357(2) .52891(15) .25631(12) .0513(6) Uani d . 1 . O O74 1.4014(4) .4836(3) .3577(3) .141(2) Uani d . 1 . O O75 1.4549(4) .3987(4) .2486(3) .192(2) Uani d . 1 . O O92 .8787(2) .6317(2) .28280(12) .0541(6) Uani d . 1 . O H92 .8508(2) .5942(2) .27017(12) .088(11) Uiso calc R 1 . H N15 .6062(3) .7786(2) .5545(2) .0690(9) Uani d . 1 . N N23 .1201(4) .7842(4) .4945(3) .1091(14) Uani d . 1 . N N65 .9095(3) .3712(2) .3093(2) .0761(10) Uani d . 1 . N N73 1.3839(5) .4402(4) .3067(4) .119(2) Uani d . 1 . N C1 .7597(3) .8594(2) .3567(2) .0464(8) Uani d . 1 . C C2 .6522(3) .9326(2) .3485(2) .0489(9) Uani d . 1 . C C3 .6555(3) .9976(2) .2909(2) .0598(10) Uani d . 1 . C H3 .5850(3) 1.0480(2) .2856(2) .074(3) Uiso calc R 1 . H C4 .7590(4) .9906(3) .2409(2) .0608(10) Uani d . 1 . C C5 .8623(3) .9143(3) .2499(2) .0562(9) Uani d . 1 . C H5 .9328(3) .9076(3) .2164(2) .074(3) Uiso calc R 1 . H C6 .8648(3) .8473(2) .3071(2) .0468(8) Uani d . 1 . C C7 .7590(4) 1.0653(3) .1798(3) .0844(13) Uani d . 1 . C C8 .8599(7) 1.0219(5) .1122(4) .246(5) Uani d . 1 . C H8A .9320(7) .9967(5) .1296(4) .250(7) Uiso calc R 1 . H H8B .8604(7) 1.0724(5) .0769(4) .250(7) Uiso calc R 1 . H H8C .8525(7) .9685(5) .0865(4) .250(7) Uiso calc R 1 . H C9 .6494(6) 1.1033(6) .1511(4) .242(5) Uani d . 1 . C H9A .6393(6) 1.0485(6) .1296(4) .250(7) Uiso calc R 1 . H H9B .6543(6) 1.1485(6) .1118(4) .250(7) Uiso calc R 1 . H H9C .5834(6) 1.1375(6) .1933(4) .250(7) Uiso calc R 1 . H C10 .7740(8) 1.1502(5) .2129(4) .237(5) Uani d . 1 . C H10A .8451(8) 1.1259(5) .2315(4) .250(7) Uiso calc R 1 . H H10B .7079(8) 1.1844(5) .2550(4) .250(7) Uiso calc R 1 . H H10C .7787(8) 1.1954(5) .1734(4) .250(7) Uiso calc R 1 . H C11 .5347(3) .9402(2) .3982(2) .0563(9) Uani d . 1 . C H11A .5485(3) .9015(2) .4429(2) .070(3) Uiso calc R 1 . H H11B .4869(3) 1.0091(2) .4170(2) .070(3) Uiso calc R 1 . H C13 .7669(3) .8214(3) .4874(2) .0570(9) Uani d . 1 . C H13A .7159(3) .8910(3) .5016(2) .070(3) Uiso calc R 1 . H H13B .8474(3) .8122(3) .4853(2) .070(3) Uiso calc R 1 . H C14 .7307(3) .7564(3) .5455(2) .0683(11) Uani d . 1 . C H14A .7771(3) .6868(3) .5281(2) .070(3) Uiso calc R 1 . H H14B .7455(3) .7682(3) .5951(2) .070(3) Uiso calc R 1 . H C16 .5778(4) .7138(3) .5289(2) .0711(11) Uani d . 1 . C H16 .6369(4) .6510(3) .5120(2) .074(3) Uiso calc R 1 . H C17 .4573(4) .7315(3) .5244(2) .0666(10) Uani d . 1 . C C18 .3636(4) .8216(3) .5486(2) .0843(13) Uani d . 1 . C H18 .3758(4) .8713(3) .5725(2) .074(3) Uiso calc R 1 . H C19 .2539(4) .8401(4) .5388(3) .0937(14) Uani d . 1 . C H19 .1921(4) .9019(4) .5546(3) .074(3) Uiso calc R 1 . H C20 .2370(4) .7656(4) .5051(2) .0787(12) Uani d . 1 . C C21 .3262(5) .6764(4) .4812(3) .0879(13) Uani d . 1 . C H21 .3129(5) .6267(4) .4584(3) .074(3) Uiso calc R 1 . H C22 .4360(4) .6592(3) .4905(2) .0784(12) Uani d . 1 . C H22 .4973(4) .5975(3) .4736(2) .074(3) Uiso calc R 1 . H C31 .5061(3) .8027(2) .3311(2) .0466(8) Uani d . 1 . C C32 .4448(3) .7707(2) .2889(2) .0463(8) Uani d . 1 . C C33 .3432(3) .8389(3) .2733(2) .0545(9) Uani d . 1 . C H33 .3010(3) .8168(3) .2469(2) .074(3) Uiso calc R 1 . H C34 .2999(3) .9404(2) .2953(2) .0535(9) Uani d . 1 . C C35 .3641(3) .9695(2) .3357(2) .0540(9) Uani d . 1 . C H35 .3372(3) 1.0366(2) .3512(2) .074(3) Uiso calc R 1 . H C36 .4671(3) .9031(2) .3544(2) .0504(9) Uani d . 1 . C C37 .1871(3) 1.0147(3) .2743(3) .0739(12) Uani d . 1 . C C38 .1566(5) 1.1178(3) .3010(4) .197(4) Uani d . 1 . C H38A .1492(5) 1.1221(3) .3560(4) .250(7) Uiso calc R 1 . H H38B .0832(5) 1.1603(3) .2890(4) .250(7) Uiso calc R 1 . H H38C .2173(5) 1.1386(3) .2754(4) .250(7) Uiso calc R 1 . H C39 .0854(4) .9864(4) .3104(4) .154(3) Uani d . 1 . C H39A .1041(4) .9189(4) .2935(4) .250(7) Uiso calc R 1 . H H39B .0156(4) 1.0302(4) .2949(4) .250(7) Uiso calc R 1 . H H39C .0722(4) .9923(4) .3659(4) .250(7) Uiso calc R 1 . H C40 .1988(6) 1.0065(5) .1892(4) .200(4) Uani d . 1 . C H40A .2188(6) .9386(5) .1724(4) .250(7) Uiso calc R 1 . H H40B .2597(6) 1.0270(5) .1632(4) .250(7) Uiso calc R 1 . H H40C .1255(6) 1.0486(5) .1769(4) .250(7) Uiso calc R 1 . H C41 .4979(3) .6629(2) .2562(2) .0536(9) Uani d . 1 . C H41A .4391(3) .6477(2) .2387(2) .070(3) Uiso calc R 1 . H H41B .5236(3) .6188(2) .2962(2) .070(3) Uiso calc R 1 . H C51 .7161(3) .5819(2) .1902(2) .0451(8) Uani d . 1 . C C52 .8126(3) .5758(2) .1327(2) .0452(8) Uani d . 1 . C C53 .7926(3) .6354(2) .0711(2) .0538(9) Uani d . 1 . C H53 .8568(3) .6317(2) .0321(2) .074(3) Uiso calc R 1 . H C54 .6815(3) .6997(2) .0654(2) .0543(9) Uani d . 1 . C C55 .5873(3) .7042(2) .1251(2) .0550(9) Uani d . 1 . C H55 .5116(3) .7474(2) .1224(2) .074(3) Uiso calc R 1 . H C56 .6023(3) .6465(2) .1886(2) .0462(8) Uani d . 1 . C C57 .6612(4) .7681(3) -.0008(2) .0766(12) Uani d . 1 . C C58A .5387(13) .8536(11) .0141(8) .117(5) Uani d PU .50 1 C H58A .5325(13) .8934(11) -.0298(8) .116(7) Uiso calc PR .50 1 H H58B .5272(13) .8943(11) .0594(8) .116(7) Uiso calc PR .50 1 H H58C .4797(13) .8268(11) .0221(8) .116(7) Uiso calc PR .50 1 H C58B .6165(19) .8730(11) .0297(10) .164(8) Uani d PU .50 2 C H58D .6038(19) .9159(11) -.0122(10) .116(7) Uiso calc PR .50 2 H H58E .6731(19) .8817(11) .0536(10) .116(7) Uiso calc PR .50 2 H H58F .5435(19) .8895(11) .0673(10) .116(7) Uiso calc PR .50 2 H C59A .7405(18) .8218(16) -.0092(13) .194(7) Uani d PU .50 3 C H59A .7278(18) .8650(16) -.0508(13) .116(7) Uiso calc PR .50 3 H H59B .8210(18) .7744(16) -.0204(13) .116(7) Uiso calc PR .50 3 H H59C .7240(18) .8606(16) .0382(13) .116(7) Uiso calc PR .50 3 H C59B .7777(10) .7456(11) -.0651(7) .098(4) Uani d PU .50 4 C H59D .7608(10) .7904(11) -.1054(7) .116(7) Uiso calc PR .50 4 H H59E .8077(10) .6782(11) -.0866(7) .116(7) Uiso calc PR .50 4 H H59F .8353(10) .7545(11) -.0425(7) .116(7) Uiso calc PR .50 4 H C60A .677(2) .7163(11) -.0705(9) .208(12) Uani d PU .50 5 C H60A .663(2) .7620(11) -.1106(9) .116(7) Uiso calc PR .50 5 H H60B .622(2) .6852(11) -.0641(9) .116(7) Uiso calc PR .50 5 H H60C .756(2) .6663(11) -.0847(9) .116(7) Uiso calc PR .50 5 H C60B .5786(14) .7509(16) -.0424(10) .156(8) Uani d PU .50 6 C H60D .5663(14) .7944(16) -.0838(10) .116(7) Uiso calc PR .50 6 H H60E .5046(14) .7645(16) -.0066(10) .116(7) Uiso calc PR .50 6 H H60F .6121(14) .6829(16) -.0631(10) .116(7) Uiso calc PR .50 6 H C61 .9380(3) .5120(2) .1376(2) .0531(9) Uani d . 1 . C H61A .9370(3) .4672(2) .1787(2) .070(3) Uiso calc R 1 . H H61B .9799(3) .4718(2) .0892(2) .070(3) Uiso calc R 1 . H C63 .7394(3) .4304(2) .2532(2) .0661(11) Uani d . 1 . C H63A .7896(3) .3940(2) .2047(2) .070(3) Uiso calc R 1 . H H63B .6611(3) .4325(2) .2575(2) .070(3) Uiso calc R 1 . H C64 .7884(4) .3815(3) .3206(2) .0809(12) Uani d . 1 . C H64A .7413(4) .4215(3) .3683(2) .070(3) Uiso calc R 1 . H H64B .7855(4) .3164(3) .3245(2) .070(3) Uiso calc R 1 . H C66 .9329(4) .4254(3) .3517(2) .0752(12) Uani d . 1 . C H66 .8731(4) .4657(3) .3922(2) .074(3) Uiso calc R 1 . H C67 1.0494(4) .4282(3) .3404(2) .0704(11) Uani d . 1 . C C68 1.1417(4) .3715(3) .2813(2) .0791(12) Uani d . 1 . C H68 1.1301(4) .3295(3) .2484(2) .074(3) Uiso calc R 1 . H C69 1.2497(5) .3752(4) .2696(3) .0904(14) Uani d . 1 . C H69 1.3113(5) .3359(4) .2296(3) .074(3) Uiso calc R 1 . H C70 1.2654(5) .4381(4) .3180(3) .0838(13) Uani d . 1 . C C71 1.1769(5) .4972(3) .3754(3) .0873(13) Uani d . 1 . C H71 1.1887(5) .5406(3) .4068(3) .074(3) Uiso calc R 1 . H C72 1.0689(4) .4921(3) .3869(2) .0805(12) Uani d . 1 . C H72 1.0075(4) .5325(3) .4266(2) .074(3) Uiso calc R 1 . H C81 .9688(3) .6312(2) .2233(2) .0436(8) Uani d . 1 . C C82 1.0248(3) .6917(2) .2366(2) .0474(8) Uani d . 1 . C C83 1.1165(3) .6934(2) .1787(2) .0555(9) Uani d . 1 . C H83 1.1546(3) .7335(2) .1875(2) .074(3) Uiso calc R 1 . H C84 1.1549(3) .6378(3) .1077(2) .0544(9) Uani d . 1 . C C85 1.0951(3) .5798(2) .0977(2) .0516(9) Uani d . 1 . C H85 1.1180(3) .5423(2) .0508(2) .074(3) Uiso calc R 1 . H C86 1.0029(3) .5742(2) .1535(2) .0446(8) Uani d . 1 . C C87 1.2556(4) .6436(3) .0458(2) .0782(12) Uani d . 1 . C C88 1.2446(7) .7463(5) .0374(4) .213(4) Uani d . 1 . C H88A 1.2283(7) .7787(5) .0877(4) .250(7) Uiso calc R 1 . H H88B 1.1814(7) .7815(5) .0125(4) .250(7) Uiso calc R 1 . H H88C 1.3169(7) .7463(5) .0066(4) .250(7) Uiso calc R 1 . H C89 1.3684(5) .6009(7) .0771(4) .215(4) Uani d . 1 . C H89A 1.3551(5) .6358(7) .1258(4) .250(7) Uiso calc R 1 . H H89B 1.4316(5) .6090(7) .0406(4) .250(7) Uiso calc R 1 . H H89C 1.3887(5) .5314(7) .0843(4) .250(7) Uiso calc R 1 . H C90 1.2796(6) .5904(6) -.0252(3) .253(5) Uani d . 1 . C H90A 1.2857(6) .5238(6) -.0159(3) .250(7) Uiso calc R 1 . H H90B 1.3524(6) .5878(6) -.0571(3) .250(7) Uiso calc R 1 . H H90C 1.2170(6) .6230(6) -.0512(3) .250(7) Uiso calc R 1 . H C91 .9792(3) .7596(2) .3097(2) .0519(9) Uani d . 1 . C H91A 1.0377(3) .7841(2) .3158(2) .070(3) Uiso calc R 1 . H H91B .9660(3) .7223(2) .3541(2) .070(3) Uiso calc R 1 . 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 O12 .0567(15) .0495(13) .0441(13) -.0196(12) -.0148(11) -.0005(11) O24 .121(3) .179(4) .157(4) -.082(3) -.050(3) -.010(3) O25 .096(3) .169(4) .229(5) -.033(3) -.058(3) .000(4) O42 .053(2) .0510(14) .064(2) -.0129(13) -.0230(13) -.0044(12) O62 .062(2) .0406(13) .0536(14) -.0217(12) -.0152(12) .0039(11) O74 .141(4) .136(3) .177(4) -.082(3) -.044(3) -.001(3) O75 .126(4) .258(6) .191(5) -.096(4) .013(4) -.055(4) O92 .058(2) .0578(14) .0488(14) -.0289(13) -.0050(12) -.0031(11) N15 .071(2) .079(2) .057(2) -.033(2) -.008(2) .003(2) N23 .089(4) .140(5) .111(3) -.058(3) -.025(3) -.002(3) N65 .086(3) .056(2) .089(3) -.023(2) -.036(2) .018(2) N73 .120(5) .117(4) .137(5) -.065(4) -.032(4) .014(3) C1 .054(2) .046(2) .043(2) -.021(2) -.015(2) -.002(2) C2 .049(2) .042(2) .052(2) -.013(2) -.014(2) -.012(2) C3 .067(3) .045(2) .070(3) -.017(2) -.030(2) .006(2) C4 .073(3) .052(2) .069(3) -.031(2) -.030(2) .012(2) C5 .060(2) .059(2) .058(2) -.031(2) -.016(2) .006(2) C6 .049(2) .044(2) .050(2) -.018(2) -.015(2) -.004(2) C7 .097(4) .080(3) .091(3) -.043(3) -.040(3) .036(3) C8 .272(10) .191(7) .146(6) -.010(7) .037(7) .112(6) C9 .211(8) .354(11) .287(9) -.191(8) -.183(7) .261(9) C10 .496(15) .140(5) .200(7) -.216(8) -.165(9) .100(5) C11 .051(2) .050(2) .058(2) -.008(2) -.014(2) -.011(2) C13 .056(2) .068(2) .051(2) -.024(2) -.021(2) .002(2) C14 .081(3) .075(3) .057(2) -.034(2) -.026(2) .013(2) C16 .084(3) .068(3) .058(3) -.028(3) -.016(2) .008(2) C17 .070(3) .072(3) .056(2) -.032(2) -.005(2) .008(2) C18 .086(3) .086(3) .082(3) -.043(3) -.005(3) -.019(2) C19 .068(3) .099(4) .104(4) -.032(3) .001(3) -.012(3) C20 .075(3) .103(4) .067(3) -.047(3) -.012(2) .000(3) C21 .097(4) .106(4) .083(3) -.062(3) -.025(3) .000(3) C22 .091(3) .068(3) .081(3) -.039(3) -.015(3) -.002(2) C31 .042(2) .047(2) .043(2) -.011(2) -.007(2) .002(2) C32 .044(2) .043(2) .050(2) -.018(2) -.006(2) -.003(2) C33 .050(2) .056(2) .063(2) -.025(2) -.016(2) .000(2) C34 .046(2) .050(2) .062(2) -.015(2) -.016(2) .003(2) C35 .050(2) .046(2) .061(2) -.013(2) -.012(2) -.002(2) C36 .044(2) .052(2) .051(2) -.014(2) -.010(2) -.007(2) C37 .064(3) .058(3) .105(3) -.020(2) -.041(2) .007(2) C38 .166(6) .059(3) .396(11) -.003(3) -.204(7) -.001(5) C39 .064(3) .122(5) .276(8) -.032(3) -.053(4) .051(5) C40 .179(7) .192(7) .138(6) .046(5) -.088(5) .028(5) C41 .049(2) .048(2) .064(2) -.022(2) -.010(2) .001(2) C51 .053(2) .038(2) .047(2) -.019(2) -.015(2) .001(2) C52 .047(2) .041(2) .046(2) -.017(2) -.007(2) -.006(2) C53 .058(2) .050(2) .051(2) -.024(2) -.004(2) -.001(2) C54 .065(3) .053(2) .047(2) -.025(2) -.013(2) .002(2) C55 .053(2) .053(2) .059(2) -.019(2) -.017(2) .000(2) C56 .051(2) .041(2) .049(2) -.021(2) -.012(2) -.003(2) C57 .084(3) .073(3) .068(3) -.026(3) -.021(3) .026(2) C58A .154(15) .078(9) .085(7) -.013(9) -.027(9) .028(6) C58B .20(2) .074(9) .153(14) -.015(12) .021(14) .046(9) C59A .220(17) .197(18) .229(19) -.127(16) -.108(16) .169(15) C59B .098(8) .125(10) .063(7) -.045(8) -.006(6) .041(6) C60A .34(3) .121(10) .070(10) .021(19) -.080(18) -.006(8) C60B .157(14) .25(2) .118(15) -.118(16) -.088(12) .119(15) C61 .055(2) .045(2) .055(2) -.018(2) -.005(2) -.004(2) C63 .072(3) .055(2) .081(3) -.035(2) -.021(2) .012(2) C64 .106(4) .067(3) .084(3) -.047(3) -.027(3) .027(2) C66 .088(4) .059(3) .071(3) -.021(3) -.022(3) .019(2) C67 .082(3) .059(3) .070(3) -.022(2) -.031(3) .018(2) C68 .097(4) .068(3) .072(3) -.027(3) -.029(3) .001(2) C69 .093(4) .096(4) .076(3) -.033(3) -.015(3) .002(3) C70 .088(4) .077(3) .092(4) -.037(3) -.025(3) .018(3) C71 .104(4) .069(3) .098(4) -.034(3) -.042(3) .007(3) C72 .091(4) .067(3) .077(3) -.020(3) -.027(3) .002(2) C81 .039(2) .045(2) .045(2) -.015(2) -.008(2) .005(2) C82 .045(2) .046(2) .047(2) -.013(2) -.012(2) .002(2) C83 .054(2) .056(2) .062(2) -.027(2) -.013(2) .002(2) C84 .049(2) .055(2) .054(2) -.020(2) -.003(2) .001(2) C85 .050(2) .050(2) .049(2) -.017(2) -.004(2) -.006(2) C86 .041(2) .042(2) .049(2) -.013(2) -.013(2) .005(2) C87 .081(3) .092(3) .068(3) -.052(3) .006(2) -.002(2) C88 .249(9) .136(5) .197(7) -.104(6) .114(6) .009(5) C89 .091(5) .390(13) .145(6) -.101(7) .017(4) .009(7) C90 .331(10) .451(13) .091(4) -.349(11) .110(5) -.122(6) C91 .047(2) .058(2) .053(2) -.022(2) -.013(2) -.003(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O12 C1 . 1.400(4) yes O12 C13 . 1.438(3) no O24 N23 . 1.231(5) no O25 N23 . 1.202(5) no O42 C31 . 1.376(3) yes O62 C51 . 1.403(3) yes O62 C63 . 1.427(4) no O74 N73 . 1.224(5) no O75 N73 . 1.195(5) no O92 C81 . 1.373(3) yes N15 C16 . 1.265(4) no N15 C14 . 1.455(4) no N23 C20 . 1.453(6) no N65 C66 . 1.263(5) no N65 C64 . 1.453(5) no N73 C70 . 1.487(6) no C1 C6 . 1.376(4) no C1 C2 . 1.398(4) no C2 C3 . 1.385(4) no C2 C11 . 1.521(4) no C3 C4 . 1.383(5) no C4 C5 . 1.384(5) no C4 C7 . 1.521(5) no C5 C6 . 1.392(4) no C6 C91 . 1.521(4) no C7 C9 . 1.480(6) no C7 C10 . 1.482(6) no C7 C8 . 1.483(7) no C11 C36 . 1.521(4) no C13 C14 . 1.508(5) no C16 C17 . 1.468(5) no C17 C22 . 1.373(5) no C17 C18 . 1.379(5) no C18 C19 . 1.359(5) no C19 C20 . 1.366(6) no C20 C21 . 1.346(6) no C21 C22 . 1.361(5) no C31 C36 . 1.393(4) no C31 C32 . 1.394(4) no C32 C33 . 1.365(4) no C32 C41 . 1.519(4) no C33 C34 . 1.397(4) no C34 C35 . 1.380(4) no C34 C37 . 1.535(5) no C35 C36 . 1.390(4) no C37 C38 . 1.464(6) no C37 C40 . 1.485(6) no C37 C39 . 1.517(6) no C41 C56 . 1.521(4) no C51 C56 . 1.385(4) no C51 C52 . 1.385(4) no C52 C53 . 1.387(4) no C52 C61 . 1.515(4) no C53 C54 . 1.376(4) no C54 C55 . 1.393(4) no C54 C57 . 1.523(5) no C55 C56 . 1.393(4) no C57 C60A . 1.400(14) no C57 C58B . 1.48(2) no C57 C59A . 1.487(14) no C57 C60B . 1.505(14) no C57 C58A . 1.533(14) no C57 C59B . 1.577(11) no C61 C86 . 1.515(4) no C63 C64 . 1.502(5) no C66 C67 . 1.466(5) no C67 C68 . 1.375(5) no C67 C72 . 1.386(5) no C68 C69 . 1.364(5) no C69 C70 . 1.372(6) no C70 C71 . 1.347(6) no C71 C72 . 1.374(6) no C81 C82 . 1.390(4) no C81 C86 . 1.392(4) no C82 C83 . 1.382(4) no C82 C91 . 1.508(4) no C83 C84 . 1.395(4) no C84 C85 . 1.382(4) no C84 C87 . 1.522(5) no C85 C86 . 1.387(4) no C87 C90 . 1.404(6) no C87 C88 . 1.463(6) no C87 C89 . 1.539(7) no