#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2010349.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_2010349 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1995 _journal_volume 51 _journal_page_first 88 _journal_page_last 91 _publ_section_title ; 2,4,6-Trihexyl-1,3,5-trithiane ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Veldman, Nora' 'Spek, Anthony L.' 'Edema, Jilles J.H.' 'Kellogg, Richard M.' _chemical_formula_moiety 'C21 H42 S3' _chemical_formula_sum 'C21 H42 S3' _chemical_formula_weight 390.76 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _cell_length_a 18.0105(12) _cell_length_b 4.2413(3) _cell_length_c 30.660(2) _cell_angle_alpha 90 _cell_angle_beta 93.297(5) _cell_angle_gamma 90 _cell_volume 2338.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _exptl_crystal_density_diffrn 1.110 _diffrn_ambient_temperature 150 _refine_ls_R_factor_obs 0.0694 _refine_ls_wR_factor_obs 0.1286 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 S1 0.75473(14) 0.5898(7) 0.09109(8) 0.0201(9) Uani 1.000 S2 0.90439(14) 0.5527(8) 0.05012(8) 0.0218(10) Uani 1.000 S3 0.76251(13) 0.5886(8) -0.00764(8) 0.0211(10) Uani 1.000 C1 0.8447(5) 0.408(3) 0.0907(3) 0.023(4) Uani 1.000 C2 0.8540(5) 0.418(3) 0.0018(3) 0.019(3) Uani 1.000 C3 0.7164(5) 0.443(3) 0.0395(3) 0.017(3) Uani 1.000 C7 0.8867(6) 0.440(3) 0.1356(3) 0.027(4) Uani 1.000 C8 0.8402(5) 0.308(3) 0.1737(3) 0.024(3) Uani 1.000 C9 0.8888(6) 0.252(3) 0.2151(3) 0.033(4) Uani 1.000 C10 0.8435(6) 0.129(3) 0.2514(3) 0.026(3) Uani 1.000 C11 0.8937(6) 0.048(4) 0.2930(3) 0.031(4) Uani 1.000 C12 0.8484(6) -0.086(3) 0.3292(4) 0.040(4) Uani 1.000 C13 0.8992(5) 0.478(3) -0.0377(3) 0.020(3) Uani 1.000 C14 0.8636(6) 0.377(3) -0.0813(3) 0.025(4) Uani 1.000 C15 0.9120(6) 0.412(3) -0.1198(3) 0.028(4) Uani 1.000 C16 0.8717(6) 0.318(3) -0.1623(3) 0.032(4) Uani 1.000 C17 0.9189(5) 0.338(4) -0.2017(3) 0.041(5) Uani 1.000 C18 0.8798(7) 0.252(5) -0.2445(4) 0.061(6) Uani 1.000 C19 0.6328(5) 0.528(3) 0.0330(3) 0.025(4) Uani 1.000 C20 0.5869(5) 0.445(3) 0.0700(3) 0.020(3) Uani 1.000 C21 0.5041(5) 0.515(3) 0.0606(3) 0.029(4) Uani 1.000 C22 0.4570(5) 0.448(3) 0.0983(3) 0.026(4) Uani 1.000 C23 0.3740(5) 0.525(3) 0.0882(3) 0.025(4) Uani 1.000 C24 0.3252(6) 0.458(3) 0.1252(3) 0.030(4) Uani 1.000 S4 0.26409(14) -0.2133(8) 0.57866(8) 0.0209(10) Uani 1.000 S5 0.40816(14) -0.1805(7) 0.53217(9) 0.0228(11) Uani 1.000 S6 0.26010(13) -0.2222(8) 0.47960(8) 0.0214(11) Uani 1.000 C4 0.3545(5) -0.021(3) 0.5753(3) 0.023(4) Uani 1.000 C5 0.3518(5) -0.040(3) 0.4853(3) 0.016(3) Uani 1.000 C6 0.2179(5) -0.076(3) 0.5273(3) 0.023(4) Uani 1.000 C25 0.3977(5) -0.043(3) 0.6188(3) 0.022(3) Uani 1.000 C26 0.3585(5) 0.064(3) 0.6577(3) 0.019(3) Uani 1.000 C27 0.4071(6) 0.120(3) 0.6987(3) 0.028(4) Uani 1.000 C28 0.3668(6) 0.245(3) 0.7365(4) 0.033(4) Uani 1.000 C29 0.4166(6) 0.319(4) 0.7773(3) 0.037(4) Uani 1.000 C30 0.3746(7) 0.434(3) 0.8150(4) 0.045(5) Uani 1.000 C31 0.3942(6) -0.108(3) 0.4448(3) 0.025(4) Uani 1.000 C32 0.3522(6) -0.006(3) 0.4021(3) 0.027(4) Uani 1.000 C33 0.3949(6) -0.045(3) 0.3613(3) 0.032(4) Uani 1.000 C34 0.3514(5) 0.040(3) 0.3192(3) 0.032(4) Uani 1.000 C35 0.3943(6) 0.007(3) 0.2791(3) 0.034(4) Uani 1.000 C36 0.3498(6) 0.097(5) 0.2367(3) 0.056(5) Uani 1.000 C37 0.1366(5) -0.166(4) 0.5244(3) 0.024(4) Uani 1.000 C38 0.0941(5) -0.058(3) 0.5644(3) 0.020(3) Uani 1.000 C39 0.0131(5) -0.140(3) 0.5596(3) 0.025(4) Uani 1.000 C40 -0.0286(6) -0.074(3) 0.6001(3) 0.030(4) Uani 1.000 C41 -0.1105(5) -0.151(3) 0.5959(3) 0.031(4) Uani 1.000 C42 -0.1509(6) -0.073(3) 0.6364(4) 0.044(5) Uani 1.000 H1 0.8367(5) 0.178(3) 0.0851(3) 0.0280 Uiso 1.000 H2 0.8477(5) 0.184(3) 0.0046(3) 0.0230 Uiso 1.000 H3 0.7207(5) 0.208(3) 0.0398(3) 0.0200 Uiso 1.000 H7A 0.8984(6) 0.665(3) 0.1413(3) 0.0320 Uiso 1.000 H7B 0.9343(6) 0.324(3) 0.1353(3) 0.0320 Uiso 1.000 H8A 0.8005(5) 0.461(3) 0.1799(3) 0.0280 Uiso 1.000 H8B 0.8161(5) 0.108(3) 0.1643(3) 0.0280 Uiso 1.000 H9A 0.9282(6) 0.098(3) 0.2091(3) 0.0390 Uiso 1.000 H9B 0.9133(6) 0.452(3) 0.2245(3) 0.0390 Uiso 1.000 H10A 0.8163(6) -0.063(3) 0.2413(3) 0.0320 Uiso 1.000 H10B 0.8065(6) 0.290(3) 0.2588(3) 0.0320 Uiso 1.000 H11A 0.9319(6) -0.107(4) 0.2854(3) 0.0370 Uiso 1.000 H11B 0.9197(6) 0.242(4) 0.3037(3) 0.0370 Uiso 1.000 H12A 0.819(3) 0.082(5) 0.3418(16) 0.0600 Uiso 1.000 H12B 0.8821(7) -0.178(16) 0.3520(13) 0.0600 Uiso 1.000 H12C 0.815(3) -0.250(12) 0.3170(6) 0.0600 Uiso 1.000 H13A 0.9099(5) 0.706(3) -0.0391(3) 0.0250 Uiso 1.000 H13B 0.9473(5) 0.367(3) -0.0332(3) 0.0250 Uiso 1.000 H14A 0.8178(6) 0.503(3) -0.0872(3) 0.0300 Uiso 1.000 H14B 0.8486(6) 0.153(3) -0.0791(3) 0.0300 Uiso 1.000 H15A 0.9283(6) 0.634(3) -0.1218(3) 0.0330 Uiso 1.000 H15B 0.9569(6) 0.279(3) -0.1149(3) 0.0330 Uiso 1.000 H16A 0.8277(6) 0.456(3) -0.1674(3) 0.0390 Uiso 1.000 H16B 0.8536(6) 0.099(3) -0.1596(3) 0.0390 Uiso 1.000 H17A 0.9380(5) 0.556(4) -0.2038(3) 0.0490 Uiso 1.000 H17B 0.9623(5) 0.197(4) -0.1967(3) 0.0490 Uiso 1.000 H18A 0.9160(11) 0.24(2) -0.2672(8) 0.0910 Uiso 1.000 H18B 0.842(4) 0.412(13) -0.2525(16) 0.0910 Uiso 1.000 H18C 0.856(5) 0.046(11) -0.2420(10) 0.0910 Uiso 1.000 H19A 0.6285(5) 0.758(3) 0.0277(3) 0.0300 Uiso 1.000 H19B 0.6119(5) 0.420(3) 0.0064(3) 0.0300 Uiso 1.000 H20A 0.6050(5) 0.565(3) 0.0962(3) 0.0240 Uiso 1.000 H20B 0.5933(5) 0.218(3) 0.0767(3) 0.0240 Uiso 1.000 H21A 0.4983(5) 0.739(3) 0.0523(3) 0.0350 Uiso 1.000 H21B 0.4857(5) 0.386(3) 0.0353(3) 0.0350 Uiso 1.000 H22A 0.4757(5) 0.574(3) 0.1238(3) 0.0310 Uiso 1.000 H22B 0.4619(5) 0.223(3) 0.1062(3) 0.0310 Uiso 1.000 H23A 0.3694(5) 0.751(3) 0.0804(3) 0.0300 Uiso 1.000 H23B 0.3558(5) 0.401(3) 0.0625(3) 0.0300 Uiso 1.000 H24A 0.326(3) 0.232(4) 0.1315(14) 0.0450 Uiso 1.000 H24B 0.2742(10) 0.526(15) 0.1171(9) 0.0450 Uiso 1.000 H24C 0.344(2) 0.574(12) 0.1513(7) 0.0450 Uiso 1.000 H4 0.3454(5) 0.207(3) 0.5688(3) 0.0270 Uiso 1.000 H5 0.3455(5) 0.193(3) 0.4880(3) 0.0190 Uiso 1.000 H6 0.2211(5) 0.159(3) 0.5268(3) 0.0280 Uiso 1.000 H25A 0.4128(5) -0.265(3) 0.6235(3) 0.0260 Uiso 1.000 H25B 0.4436(5) 0.084(3) 0.6171(3) 0.0260 Uiso 1.000 H26A 0.3206(5) -0.095(3) 0.6641(3) 0.0230 Uiso 1.000 H26B 0.3319(5) 0.263(3) 0.6500(3) 0.0230 Uiso 1.000 H27A 0.4314(6) -0.081(3) 0.7075(3) 0.0340 Uiso 1.000 H27B 0.4467(6) 0.272(3) 0.6920(3) 0.0340 Uiso 1.000 H28A 0.3293(6) 0.087(3) 0.7444(4) 0.0400 Uiso 1.000 H28B 0.3399(6) 0.439(3) 0.7272(4) 0.0400 Uiso 1.000 H29A 0.4447(6) 0.127(4) 0.7863(3) 0.0440 Uiso 1.000 H29B 0.4532(6) 0.482(4) 0.7698(3) 0.0440 Uiso 1.000 H30A 0.4097(7) 0.492(18) 0.8392(11) 0.0670 Uiso 1.000 H30B 0.342(3) 0.266(7) 0.8244(17) 0.0670 Uiso 1.000 H30C 0.345(4) 0.619(12) 0.8059(9) 0.0670 Uiso 1.000 H31A 0.4043(6) -0.337(3) 0.4434(3) 0.0290 Uiso 1.000 H31B 0.4426(6) 0.002(3) 0.4475(3) 0.0290 Uiso 1.000 H32A 0.3056(6) -0.129(3) 0.3986(3) 0.0320 Uiso 1.000 H32B 0.3383(6) 0.219(3) 0.4048(3) 0.0320 Uiso 1.000 H33A 0.4401(6) 0.087(3) 0.3641(3) 0.0390 Uiso 1.000 H33B 0.4111(6) -0.268(3) 0.3594(3) 0.0390 Uiso 1.000 H34A 0.3067(5) -0.095(3) 0.3161(3) 0.0380 Uiso 1.000 H34B 0.3342(5) 0.261(3) 0.3213(3) 0.0380 Uiso 1.000 H35A 0.4110(6) -0.214(3) 0.2767(3) 0.0410 Uiso 1.000 H35B 0.4391(6) 0.142(3) 0.2822(3) 0.0410 Uiso 1.000 H36A 0.3813(17) 0.07(2) 0.2119(5) 0.0840 Uiso 1.000 H36B 0.333(4) 0.317(8) 0.2385(12) 0.0840 Uiso 1.000 H36C 0.306(3) -0.040(14) 0.2326(15) 0.0840 Uiso 1.000 H37A 0.1325(5) -0.398(4) 0.5217(3) 0.0290 Uiso 1.000 H37B 0.1125(5) -0.072(4) 0.4977(3) 0.0290 Uiso 1.000 H38A 0.1166(5) -0.158(3) 0.5911(3) 0.0240 Uiso 1.000 H38B 0.0994(5) 0.174(3) 0.5678(3) 0.0240 Uiso 1.000 H39A 0.0082(5) -0.367(3) 0.5523(3) 0.0290 Uiso 1.000 H39B -0.0103(5) -0.018(3) 0.5349(3) 0.0290 Uiso 1.000 H40A -0.0054(6) -0.198(3) 0.6247(3) 0.0370 Uiso 1.000 H40B -0.0227(6) 0.152(3) 0.6076(3) 0.0370 Uiso 1.000 H41A -0.1166(5) -0.378(3) 0.5894(3) 0.0370 Uiso 1.000 H41B -0.1337(5) -0.032(3) 0.5709(3) 0.0370 Uiso 1.000 H42A -0.137(3) -0.224(12) 0.6596(9) 0.0660 Uiso 1.000 H42B -0.2047(6) -0.086(18) 0.6297(8) 0.0660 Uiso 1.000 H42C -0.138(3) 0.141(8) 0.6461(15) 0.0660 Uiso 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 S1 0.0178(13) 0.017(2) 0.0255(15) 0.0013(15) 0.0014(10) -0.0013(14) S2 0.0175(13) 0.022(2) 0.026(2) -0.0006(15) 0.0012(11) -0.0002(15) S3 0.0164(13) 0.021(2) 0.026(2) 0.004(2) 0.0011(11) 0.001(2) C1 0.020(6) 0.011(6) 0.039(7) 0.004(5) 0.007(5) -0.003(5) C2 0.024(6) 0.011(6) 0.021(6) -0.001(5) 0.000(5) -0.002(5) C3 0.015(5) 0.011(6) 0.025(6) -0.002(5) 0.003(4) 0.003(5) C7 0.038(7) 0.026(7) 0.016(6) -0.001(6) 0.002(5) 0.000(5) C8 0.020(5) 0.015(6) 0.036(6) -0.004(6) 0.004(4) 0.010(6) C9 0.037(7) 0.027(8) 0.033(7) -0.002(7) -0.006(5) 0.006(6) C10 0.034(6) 0.017(6) 0.028(6) 0.004(6) -0.001(5) -0.013(5) C11 0.037(6) 0.031(7) 0.024(6) -0.001(7) -0.007(5) 0.002(6) C12 0.050(8) 0.031(8) 0.038(7) 0.009(7) -0.008(6) 0.000(6) C13 0.013(5) 0.021(7) 0.028(6) 0.003(5) 0.006(4) -0.012(5) C14 0.023(6) 0.009(7) 0.044(7) -0.010(10) 0.004(5) -0.002(5) C15 0.021(6) 0.030(7) 0.033(7) -0.009(6) 0.007(5) 0.001(5) C16 0.032(6) 0.020(7) 0.045(7) 0.003(7) 0.006(5) 0.002(7) C17 0.022(6) 0.066(10) 0.036(7) -0.014(7) 0.013(5) -0.015(8) C18 0.065(9) 0.077(13) 0.040(8) -0.016(10) 0.005(6) 0.011(9) C19 0.015(6) 0.014(7) 0.044(7) 0.000(6) -0.005(5) -0.007(6) C20 0.025(6) 0.014(6) 0.021(6) 0.000(5) 0.010(5) -0.004(5) C21 0.015(5) 0.034(9) 0.037(7) 0.008(6) 0.001(5) 0.011(6) C22 0.023(6) 0.016(6) 0.037(7) -0.002(5) -0.003(5) 0.002(5) C23 0.022(6) 0.018(7) 0.033(6) -0.003(5) -0.007(5) 0.001(5) C24 0.028(6) 0.031(7) 0.032(7) 0.004(6) 0.003(5) -0.001(5) S4 0.0183(13) 0.016(2) 0.028(2) 0.0006(15) -0.0014(11) 0.003(2) S5 0.0182(14) 0.019(2) 0.031(2) 0.0025(15) -0.0001(11) 0.002(2) S6 0.0190(14) 0.019(2) 0.026(2) 0.000(2) -0.0003(11) -0.0025(15) C4 0.012(5) 0.017(7) 0.039(7) 0.010(5) 0.001(5) 0.003(5) C5 0.022(6) 0.012(6) 0.015(6) -0.010(5) -0.002(4) -0.002(4) C6 0.030(6) 0.009(6) 0.032(7) 0.005(6) 0.011(5) 0.001(5) C25 0.009(5) 0.017(6) 0.038(7) -0.008(5) -0.003(5) 0.007(5) C26 0.019(5) 0.011(6) 0.027(6) -0.001(5) 0.005(4) 0.013(6) C27 0.042(7) 0.019(7) 0.022(6) -0.001(6) -0.013(5) 0.008(5) C28 0.019(6) 0.025(8) 0.056(8) 0.000(6) 0.008(5) 0.004(6) C29 0.041(7) 0.033(8) 0.037(7) -0.016(7) 0.010(5) 0.011(7) C30 0.059(9) 0.039(9) 0.037(8) 0.004(7) 0.012(6) -0.002(6) C31 0.028(6) 0.021(7) 0.024(6) 0.004(5) -0.003(5) -0.003(5) C32 0.028(6) 0.019(7) 0.035(7) -0.005(5) 0.006(5) 0.003(5) C33 0.039(7) 0.018(7) 0.042(8) -0.004(6) 0.016(6) 0.015(6) C34 0.024(6) 0.032(7) 0.039(7) 0.002(6) -0.004(5) 0.010(7) C35 0.038(7) 0.039(9) 0.026(6) 0.000(6) 0.009(5) 0.001(6) C36 0.060(8) 0.079(11) 0.030(7) 0.013(10) 0.001(6) 0.014(9) C37 0.012(5) 0.029(8) 0.032(6) 0.001(6) -0.001(4) 0.002(6) C38 0.018(6) 0.016(6) 0.025(6) 0.005(5) -0.005(4) -0.005(5) C39 0.019(6) 0.013(7) 0.041(7) 0.003(5) -0.004(5) 0.005(5) C40 0.027(6) 0.028(7) 0.037(7) -0.006(6) 0.010(5) 0.002(6) C41 0.019(6) 0.038(9) 0.035(7) -0.012(6) -0.001(5) 0.004(6) C42 0.028(7) 0.049(9) 0.057(8) -0.019(7) 0.017(6) -0.005(7) 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 S1 C1 . . 1.795(10) yes S1 C3 . . 1.800(10) yes S2 C1 . . 1.798(10) yes S2 C2 . . 1.786(10) yes S3 C2 . . 1.808(10) yes S3 C3 . . 1.816(10) yes C1 C7 . . 1.538(13) no C2 C13 . . 1.519(13) no C3 C19 . . 1.550(13) no C7 C8 . . 1.579(14) no C8 C9 . . 1.519(13) no C9 C10 . . 1.510(14) no C10 C11 . . 1.559(14) no C11 C12 . . 1.525(16) no C13 C14 . . 1.511(14) no C14 C15 . . 1.514(14) no C15 C16 . . 1.508(14) no C16 C17 . . 1.519(13) no C17 C18 . . 1.498(16) no C19 C20 . . 1.484(13) no C20 C21 . . 1.532(13) no C21 C22 . . 1.500(13) no C22 C23 . . 1.544(13) no C23 C24 . . 1.502(14) no C1 H1 . . 0.999(18) no C2 H2 . . 1.003(18) no C3 H3 . . 1.000(18) no C7 H7A . . 0.991(18) no C7 H7B . . 0.989(16) no C8 H8A . . 0.992(15) no C8 H8B . . 0.988(17) no C9 H9A . . 0.989(16) no C9 H9B . . 0.991(17) no C10 H10A . . 0.991(17) no C10 H10B . . 0.990(17) no C11 H11A . . 0.99(2) no C11 H11B . . 0.99(2) no C12 H12A . . 0.98(4) no C12 H12B . . 0.98(4) no C12 H12C . . 0.98(5) no C13 H13A . . 0.987(18) no C13 H13B . . 0.989(14) no C14 H14A . . 0.991(16) no C14 H14B . . 0.991(18) no C15 H15A . . 0.989(18) no C15 H15B . . 0.990(16) no C16 H16A . . 0.990(16) no C16 H16B . . 0.989(18) no C17 H17A . . 0.99(2) no C17 H17B . . 0.989(18) no C18 H18A . . 0.98(3) no C18 H18B . . 0.98(7) no C18 H18C . . 0.98(6) no C19 H19A . . 0.991(18) no C19 H19B . . 0.991(14) no C20 H20A . . 0.990(14) no C20 H20B . . 0.990(18) no C21 H21A . . 0.988(18) no C21 H21B . . 0.991(15) no C22 H22A . . 0.990(15) no C22 H22B . . 0.987(18) no C23 H23A . . 0.990(18) no C23 H23B . . 0.988(15) no C24 H24A . . 0.98(2) no C24 H24B . . 0.98(3) no C24 H24C . . 0.98(3) no S4 C4 . . 1.829(10) yes S4 C6 . . 1.833(10) yes S5 C4 . . 1.813(10) yes S5 C5 . . 1.812(10) yes S6 C5 . . 1.823(10) yes S6 C6 . . 1.797(10) yes C4 C25 . . 1.508(13) no C5 C31 . . 1.522(14) no C6 C37 . . 1.511(13) no C25 C26 . . 1.491(13) no C26 C27 . . 1.509(13) no C27 C28 . . 1.499(16) no C28 C29 . . 1.529(16) no C29 C30 . . 1.499(16) no C31 C32 . . 1.536(14) no C32 C33 . . 1.515(14) no C33 C34 . . 1.514(14) no C34 C35 . . 1.496(13) no C35 C36 . . 1.536(15) no C37 C38 . . 1.552(14) no C38 C39 . . 1.499(13) no C39 C40 . . 1.514(13) no C40 C41 . . 1.509(14) no C41 C42 . . 1.512(15) no C4 H4 . . 0.999(18) no C5 H5 . . 0.999(18) no C6 H6 . . 0.999(18) no C25 H25A . . 0.988(18) no C25 H25B . . 0.991(15) no C26 H26A . . 0.987(15) no C26 H26B . . 0.992(17) no C27 H27A . . 0.989(17) no C27 H27B . . 0.992(16) no C28 H28A . . 0.991(17) no C28 H28B . . 0.989(17) no C29 H29A . . 0.99(2) no C29 H29B . . 0.99(2) no C30 H30A . . 0.98(3) no C30 H30B . . 0.98(4) no C30 H30C . . 0.98(6) no C31 H31A . . 0.990(18) no C31 H31B . . 0.988(16) no C32 H32A . . 0.989(16) no C32 H32B . . 0.991(18) no C33 H33A . . 0.988(16) no C33 H33B . . 0.992(18) no C34 H34A . . 0.988(15) no C34 H34B . . 0.990(18) no C35 H35A . . 0.988(18) no C35 H35B . . 0.989(16) no C36 H36A . . 0.98(3) no C36 H36B . . 0.98(4) no C36 H36C . . 0.98(6) no C37 H37A . . 0.99(2) no C37 H37B . . 0.988(15) no C38 H38A . . 0.988(14) no C38 H38B . . 0.994(18) no C39 H39A . . 0.991(18) no C39 H39B . . 0.991(14) no C40 H40A . . 0.992(15) no C40 H40B . . 0.990(18) no C41 H41A . . 0.988(18) no C41 H41B . . 0.990(14) no C42 H42A . . 0.98(4) no C42 H42B . . 0.980(17) no C42 H42C . . 0.98(4) no