#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/37/2103736.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2103736 loop_ _publ_author_name 'De Ridder, Dirk J. A.' 'Goubitz, Kees' 'Fontijn, Margot' '\_2.5_sigma(I_) _[local]_cod_data_source_file an0584.cif _[local]_cod_data_source_block PCF2 _[local]_cod_cif_authors_sg_H-M C2/c _[local]_cod_cif_authors_sg_Hall -C_2yc _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'None' changed to 'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2103736 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,+y,1/2-z -x,-y,-z +x,-y,1/2+z 1/2+x,1/2+y,+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z 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 C1 .035(3) .033(3) .035(3) .004(3) .005(3) .003(3) C2 .028(3) .023(3) .036(3) .005(2) .008(2) -.006(3) C3 .025(3) .026(3) .033(3) .000(2) .009(2) -.010(2) C4 .032(3) .034(3) .028(3) .004(3) .006(2) -.005(3) C5 .030(3) .040(4) .029(3) .000(3) .012(2) -.006(3) C6 .025(3) .039(4) .039(3) .001(3) .011(3) -.008(3) C7 .027(3) .034(3) .038(3) .007(3) .003(2) -.006(3) C8 .042(4) .042(4) .039(4) -.008(3) .012(3) .007(3) C9 .037(3) .038(4) .029(3) .003(3) .008(3) .004(3) C10 .032(3) .035(3) .024(3) .001(3) .008(2) -.009(3) C11 .024(3) .029(3) .030(3) .002(2) .005(2) -.010(3) C12 .031(3) .025(3) .036(3) .004(3) .000(2) -.006(3) C13 .031(3) .022(3) .038(3) .000(2) .003(3) -.007(3) C14 .026(3) .036(4) .043(4) -.003(3) .002(3) -.010(3) C15 .031(3) .041(4) .030(3) .003(3) .000(2) -.007(3) C16 .041(4) .036(4) .044(4) -.007(3) .007(3) .007(3) S1 .0247(7) .0372(9) .0356(8) -.0025(6) .0049(6) -.0080(7) S2 .0237(7) .0352(8) .0420(8) .0040(6) .0080(6) -.0066(7) O1 .048(3) .029(2) .066(3) -.011(2) .019(2) -.008(2) O2 .026(2) .066(3) .040(2) .003(2) -.003(2) -.009(2) O3 .031(2) .026(2) .038(2) -.002(2) .014(2) -.009(2) O4 .025(2) .050(3) .056(3) .013(2) -.003(2) -.001(2) O5 .043(2) .055(3) .051(3) .003(2) .026(2) -.012(2) C1s .140(10) .032(6) .079(9) .00000 -.049(9) .00000 Cl1s .0510(10) .0540(10) .0640(10) .0013(9) -.0106(8) .0029(9) 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 C1 .3727(4) .4668(8) .3312(2) .034(3) Uani C2 .3458(3) .4004(7) .3811(2) .029(3) Uani C3 .4010(3) .3482(7) .4235(2) .028(3) Uani C4 .3774(4) .2244(8) .4589(2) .031(3) Uani C5 .2953(3) .1569(8) .4507(2) .032(3) Uani C6 .2358(4) .2393(8) .4160(2) .034(3) Uani C7 .2605(4) .3608(8) .3814(2) .033(3) Uani C8 .2778(4) -.0220(9) .4720(2) .040(3) Uani C9 .3935(4) .3110(8) .2941(2) .034(3) Uani C10 .3781(3) .1324(8) .3162(2) .030(3) Uani C11 .4344(3) .0524(7) .3539(2) .028(3) Uani C12 .4076(4) -.0680(7) .3883(2) .031(3) Uani C13 .3218(3) -.1084(7) .3844(2) .030(3) Uani C14 .2700(4) -.0605(8) .3406(2) .035(3) Uani C15 .2978(4) .0597(8) .3065(2) .034(3) Uani C16 .2860(4) -.1735(9) .4317(2) .040(3) Uani S1 .50861(8) .4039(2) .43174(5) .0325(8) Uani S2 .54240(8) .1101(2) .36609(6) .0333(8) Uani O1 .5209(3) .5850(5) .4222(2) .047(2) Uani O2 .5539(2) .3242(6) .4752(2) .045(2) Uani O3 .5400(2) .3177(5) .37980(10) .031(2) Uani O4 .5835(2) .0225(6) .4094(2) .044(2) Uani O5 .5791(3) .1144(6) .3194(2) .048(3) Uani C1s .50000 -.205(2) .25000 .090(9) Uani Cl1s .56860(10) -.3281(2) .29318(7) .0580(10) Uani H101 .426(2) .533(7) .343(2) .04(2) Uiso H102 .323(2) .525(6) .310(2) .030(10) Uiso H4 .423(2) .192(7) .4880(10) .020(10) Uiso H6 .1750(10) .207(7) .408(2) .020(10) Uiso H7 .216(2) .395(6) .3520(10) .020(10) Uiso H81 .320(2) -.045(6) .5030(10) .020(10) Uiso H82 .2150(10) -.030(10) .472(3) .07(2) Uiso H91 .4561(9) .316(8) .294(2) .04(2) Uiso H92 .353(2) .320(6) .2610(10) .010(10) Uiso H12 .451(2) -.103(6) .4180(10) .010(10) Uiso H14 .2080(10) -.088(8) .332(2) .04(2) Uiso H15 .252(2) .097(7) .2780(10) .03(2) Uiso H161 .327(3) -.251(6) .453(2) .04(2) Uiso H162 .229(2) -.223(7) .419(2) .04(2) Uiso H1s .515(6) -.319(4) .236(3) .08(3) Uiso loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C .017 .009 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 S .319 .557 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O .047 .032 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Cl .348 .702 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 0 4 -1 1 1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag H102 C1 H101 121(4) ? H102 C1 C2 109(3) ? H102 C1 C9 102(3) ? H101 C1 C2 103(3) ? H101 C1 C9 109(3) ? C2 C1 C9 112.2(5) yes C3 C2 C7 116.3(5) yes C3 C2 C1 124.6(5) yes C7 C2 C1 118.1(5) yes C2 C3 C4 121.8(5) yes C2 C3 S1 122.0(4) yes C4 C3 S1 115.5(4) yes H4 C4 C5 126(3) ? H4 C4 C3 116(3) ? C5 C4 C3 118.6(5) ? C6 C5 C4 118.2(5) yes C6 C5 C8 121.1(5) yes C4 C5 C8 119.6(5) yes H6 C6 C5 125(3) ? H6 C6 C7 113(3) ? C5 C6 C7 120.6(5) ? H7 C7 C2 121(2) ? H7 C7 C6 116(2) ? C2 C7 C6 120.9(5) ? H82 C8 H81 123(5) ? H82 C8 C5 107(5) ? H82 C8 C16 98(4) ? H81 C8 C5 109(3) ? H81 C8 C16 108(3) ? C5 C8 C16 112.4(5) yes H91 C9 H92 121(4) ? H91 C9 C10 105(4) ? H91 C9 C1 105(4) ? H92 C9 C10 106(3) ? H92 C9 C1 108(3) ? C10 C9 C1 112.6(5) yes C11 C10 C15 116.0(5) yes C11 C10 C9 123.5(5) yes C15 C10 C9 119.2(5) yes C10 C11 C12 122.1(5) yes C10 C11 S2 122.3(4) yes C12 C11 S2 115.4(4) yes H12 C12 C13 125(2) ? H12 C12 C11 116(2) ? C13 C12 C11 119.1(5) ? C14 C13 C12 118.0(5) yes C14 C13 C16 121.6(5) yes C12 C13 C16 119.4(5) yes H14 C14 C13 126(3) ? H14 C14 C15 113(3) ? C13 C14 C15 120.6(5) ? H15 C15 C10 125(3) ? H15 C15 C14 114(3) ? C10 C15 C14 121.1(5) ? H161 C16 H162 117(4) ? H161 C16 C13 111(3) ? H161 C16 C8 101(3) ? H162 C16 C13 106(3) ? H162 C16 C8 110(3) ? C13 C16 C8 112.1(5) yes O2 S1 O1 120.1(3) ? O2 S1 O3 108.3(2) ? O2 S1 C3 112.0(3) ? O1 S1 O3 100.4(2) ? O1 S1 C3 111.9(3) ? O3 S1 C3 101.8(2) yes O4 S2 O5 120.4(3) ? O4 S2 O3 108.3(2) ? O4 S2 C11 110.9(3) ? O5 S2 O3 101.0(2) ? O5 S2 C11 111.0(3) ? O3 S2 C11 103.5(2) yes S2 O3 S1 126.2(3) yes H1s C1s Cl1s 66(4) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 H102 1.00(4) ? C1 H101 1.00(4) ? C1 C2 1.523(9) yes C1 C9 1.610(9) yes C2 C3 1.377(7) yes C2 C7 1.394(8) yes C3 C4 1.418(8) yes C3 S1 1.750(5) yes C4 H4 1.00(3) ? C4 C5 1.396(8) yes C5 C6 1.372(8) yes C5 C8 1.528(9) yes C6 H6 1.00(2) ? C6 C7 1.398(9) yes C7 H7 1.00(3) ? C8 H82 1.00(2) ? C8 H81 1.00(3) ? C8 C16 1.594(9) yes C9 H91 1.00(2) ? C9 H92 1.00(3) ? C9 C10 1.526(9) yes C10 C11 1.383(7) yes C10 C15 1.386(8) yes C11 C12 1.403(8) yes C11 S2 1.761(5) yes C12 H12 1.00(3) ? C12 C13 1.392(8) yes C13 C14 1.368(8) yes C13 C16 1.523(9) yes C14 H14 1.00(2) ? C14 C15 1.403(9) yes C15 H15 1.00(4) ? C16 H161 1.00(5) ? C16 H162 1.00(3) ? S1 O2 1.402(4) yes S1 O1 1.436(5) yes S1 O3 1.657(4) yes S2 O4 1.403(4) yes S2 O5 1.431(5) yes S2 O3 1.640(4) yes C1s H1s 1.00(5) ? C1s Cl1s 1.741(7) ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cl1s H1s 1.61(8) . no H161 H162 1.70(6) . no H101 H102 1.74(5) . no H91 H92 1.74(4) . no H81 H82 1.76(4) . no C16 H82 1.99(6) . no C2 H101 2.01(5) . no C15 H14 2.01(4) . no C7 H6 2.02(4) . no C14 H15 2.02(4) . no C10 H91 2.02(5) . no C8 H161 2.03(5) . no C10 H92 2.04(4) . no C11 H12 2.04(4) . no C13 H162 2.04(4) . no C6 H7 2.05(4) . no C5 H82 2.05(6) . no C3 H4 2.06(4) . no C9 H102 2.07(5) . no H82 H162 2.07(9) . no C2 H102 2.08(4) . no C5 H81 2.08(4) . no H81 H161 2.09(7) . no C2 H7 2.09(3) . no C13 H161 2.09(5) . no C1 H91 2.11(5) . no C13 H14 2.11(3) . no C5 H6 2.11(3) . no C10 H15 2.12(4) . no C13 H12 2.12(3) . no C16 H81 2.13(4) . no H102 H92 2.13(6) . no C1 H92 2.14(3) . no C5 H4 2.14(3) . no C8 H162 2.15(5) . no C9 H101 2.16(5) . no H14 H15 2.19(7) . no H101 H91 2.21(8) . no H6 H7 2.24(6) . no C11 C15 2.349(7) . no O4 H12 2.35(4) . no C3 C7 2.353(7) . no C12 C14 2.366(8) . no O3 O5 2.374(6) . no H102 H7 2.37(6) . no C4 C6 2.376(8) . no O1 O3 2.380(6) . no O2 H4 2.39(4) . no C13 C15 2.406(8) . no C5 C7 2.407(8) . no C11 C13 2.409(8) . no O1 H101 2.42(5) . no C3 C5 2.420(8) . no C10 C14 2.428(8) . no C2 C6 2.429(8) . no H92 H15 2.43(6) . no C10 C12 2.437(8) . no C2 C4 2.443(8) . no O3 H91 2.45(5) . no O1 O2 2.458(6) . no O4 O5 2.459(6) . no O3 O4 2.470(6) . no H14 H162 2.48(8) . no O2 O3 2.483(6) . no H6 H82 2.49(9) . no C1 C7 2.503(9) . no C9 C15 2.513(9) . no O5 H91 2.52(4) . no C12 C16 2.518(9) . no H4 H81 2.52(6) . no C14 C16 2.525(9) . no C6 C8 2.526(9) . no C4 C8 2.528(9) . no H102 H15 2.53(6) 6 no O2 H161 2.54(5) 3_656 no C15 H92 2.54(4) . no O3 H101 2.55(4) . no H12 H161 2.56(6) . no C9 C11 2.563(8) . no C1 C3 2.569(8) . no C7 H102 2.57(5) . no C14 H162 2.57(5) . no H82 H161 2.58(8) . no O4 H81 2.58(3) 3_656 no C8 C13 2.585(9) . no C6 H82 2.59(8) . no C5 C16 2.594(9) . no C2 C9 2.601(8) . no C4 H81 2.60(5) . no C1 C10 2.609(9) . no C11 O4 2.613(6) . no H92 H14 2.62(6) 6 no C3 O2 2.620(6) . no C3 H101 2.62(6) . no C11 H91 2.62(6) . no C11 O5 2.637(7) . no O1 H12 2.64(4) 1_565 no C3 O3 2.645(7) . no C3 O1 2.645(7) . no H101 H1s 2.70(10) 2_665 no C12 H161 2.66(5) . no C11 O3 2.672(6) . no S2 H12 2.68(4) . no C12 S2 2.681(6) . no C1 H7 2.68(4) . no C4 S1 2.685(6) . no O1 H6 2.69(3) 5 no S1 H101 2.69(5) . no S1 H4 2.69(4) . no S2 H91 2.69(5) . no C11 C14 2.734(8) . no H102 H91 2.74(6) . no C2 S1 2.741(5) . no C3 C6 2.742(8) . no C12 C15 2.753(8) . no H82 H161 2.75(9) 7_546 no C5 C13 2.756(8) . no C10 S2 2.760(5) . no C4 C7 2.763(8) . no C16 H12 2.77(4) . no C9 H15 2.77(4) . no C2 C10 2.772(8) . no C8 H6 2.79(4) . no O5 H7 2.80(4) 5_545 no C16 H14 2.80(5) . no C10 C13 2.814(8) . no C2 C5 2.814(8) . no O2 H82 2.82(4) 5 no H101 H92 2.82(6) . no C8 H4 2.82(4) . no H92 H15 2.82(6) 6 no H81 H162 2.83(6) . no O4 H6 2.84(5) 5_545 no C12 O4 2.862(7) . no H91 H91 2.87(7) 2_655 no C4 O2 2.886(7) . no H81 H162 2.90(7) 7_546 no Cl1s Cl1s 2.916(2) 2_655 no O4 H7 2.94(4) 5_545 no S1 S2 2.940(2) . no O2 H81 2.94(4) 3_656 no O1 H4 2.96(4) 3_666 no H91 H1s 2.97(8) 2_665 no O2 O4 2.972(6) . no O5 H92 2.97(4) 2_655 no Cl1s H101 2.98(5) 1_545 no C4 C12 2.998(8) . no H4 H12 3.00(6) . no C9 O3 3.004(6) . no C1 O3 3.014(7) . no C3 C11 3.015(8) . no O4 H162 3.02(4) 5 no H4 H12 3.04(5) 3_656 no C4 H12 3.05(4) . no O3 H162 3.05(3) 5 no Cl1s H14 3.06(4) 5_545 no Cl1s H15 3.06(4) 5_545 no O5 H14 3.07(5) 5 no H7 H15 3.10(6) . no C13 H82 3.11(6) . no C5 C12 3.118(8) . no H6 H14 3.12(8) . no Cl1s H7 3.14(4) 5_545 no C6 C14 3.139(9) . no C2 H91 3.14(5) . no C10 H102 3.14(5) . no C1 H1s 3.15(8) 2_665 no C7 C15 3.152(9) . no C2 C11 3.158(8) . no C13 H81 3.16(3) . no C2 O3 3.164(7) . no C6 C13 3.171(8) . no O1 O2 3.176(6) 3_666 no C2 O1 3.180(7) . no O4 H4 3.18(4) 3_656 no H81 H161 3.18(6) 7_546 no C5 H162 3.18(5) . no C5 H161 3.19(5) . no C10 O5 3.193(7) . no C15 H7 3.20(4) . no O3 H14 3.20(4) 5 no C10 O3 3.202(6) . no C1 S1 3.204(6) . no O5 C1s 3.210(10) . no C9 S2 3.212(6) . no C2 H92 3.22(3) . no C14 H92 3.22(3) 6_545 no H102 H1s 3.23(9) 2_665 no C7 C10 3.232(8) . no C10 H101 3.23(5) . no C7 H101 3.23(4) . no C14 H6 3.24(5) . no C1 O1 3.241(7) . no C8 C12 3.244(9) . no C3 C10 3.247(8) . no C6 O4 3.250(7) 5_455 no S1 O4 3.255(5) . no C13 H15 3.26(4) . no C15 H91 3.26(4) . no C7 O4 3.261(7) 5_455 no Cl1s H6 3.26(4) 5_545 no C10 H14 3.27(4) . no C4 C13 3.269(8) . no C12 H4 3.27(4) . no C5 H7 3.27(4) . no C8 H161 3.27(5) 7_546 no C3 H7 3.27(3) . no Cl1s H91 3.27(5) 1_545 no C12 O1 3.276(7) 1_545 no C2 H6 3.28(3) . no S2 O2 3.288(5) . no C11 H15 3.29(4) . no C6 C16 3.290(9) . no C12 H162 3.29(4) . no C10 H12 3.29(4) . no S2 H7 3.29(4) 5_545 no C14 H12 3.30(3) . no C4 C11 3.298(8) . no C4 H82 3.30(5) . no C2 C15 3.300(8) . no C14 H161 3.30(5) . no O2 H12 3.30(4) 3_656 no O1 H82 3.30(3) 5 no C9 O5 3.305(7) . no C11 H92 3.31(4) . no C12 H14 3.31(2) . no C2 H4 3.31(4) . no H81 H12 3.31(5) . no C6 H4 3.31(3) . no C2 H161 3.31(5) 1_565 no C6 H81 3.31(4) . no C4 H6 3.32(2) . no C5 C14 3.316(8) . no C12 H101 3.32(5) 1_545 no C6 H14 3.33(6) . no O5 H91 3.34(6) 2_655 no C15 H92 3.34(4) 6_545 no C3 H102 3.34(4) . no C3 C12 3.342(8) . no C9 H1s 3.34(6) 2_665 no C8 H12 3.34(4) . no S1 H82 3.35(2) 5 no S2 H162 3.35(3) 5 no O2 H162 3.35(4) 5 no C7 C9 3.356(9) . no C16 H81 3.37(4) 7_546 no C1 C11 3.368(8) . no C7 H15 3.37(4) . no C6 H81 3.37(4) 7_556 no C1 C15 3.385(9) . no H91 H1s 3.39(8) 1_565 no Cl1s H92 3.39(4) 2_645 no C15 H102 3.39(4) 6_545 no C3 C9 3.395(8) . no C5 H12 3.40(4) . no H81 H82 3.40(9) 7_546 no H101 H12 3.41(7) 1_565 no C16 H82 3.41(8) 7_546 no C1 H15 3.41(4) 6 no H4 H6 3.41(6) 7_556 no C7 H162 3.41(5) 1_565 no C3 S2 3.416(6) . no H7 H162 3.42(7) 1_565 no H6 H162 3.42(7) . no C3 H161 3.42(5) 1_565 no C4 C16 3.425(9) . no C9 O5 3.426(8) 2_655 no C14 H102 3.43(5) 1_545 no C7 C14 3.428(9) . no C4 H82 3.43(7) 7_556 no C13 H102 3.43(5) 1_545 no C16 H6 3.43(5) . no H82 H162 3.45(9) 7_546 no C8 C14 3.449(9) . no C5 C5 3.451(8) 7_556 no C9 H7 3.45(4) . no C6 C15 3.459(9) . no S1 O2 3.470(5) 3_666 no C13 H101 3.47(5) 1_545 no C16 O2 3.473(7) 3_656 no O5 Cl1s 3.477(5) . no H92 H1s 3.48(7) 2_665 no H6 H81 3.48(7) 7_556 no C8 H162 3.48(5) 7_546 no H7 H92 3.49(5) . no C13 H6 3.49(4) . no C11 S1 3.495(6) . no C12 H81 3.50(3) . no C1s H101 3.51(5) 1_545 no C1s H101 3.51(5) 2_645 no C10 H7 3.51(4) . no O5 H162 3.51(4) 5 no H101 H1s 3.50(10) 1_565 no O1 H161 3.52(5) 1_565 no C5 H82 3.53(8) 7_556 no H101 H7 3.54(5) . no O1 O4 3.544(6) 1_565 no H102 H15 3.54(7) . no O2 O2 3.552(7) 3_666 no C8 O4 3.552(7) 3_656 no C9 H15 3.55(4) 6 no Cl1s H91 3.56(6) 2_645 no H91 H92 3.56(5) 2_655 no C9 H91 3.56(5) 2_655 no C6 H162 3.56(6) . no C9 H14 3.57(5) 6 no C3 H12 3.57(5) . no H102 H14 3.59(7) 1_565 no C1 H15 3.60(5) . no Cl1s H102 3.60(4) 2_645 no C7 H161 3.61(5) 1_565 no C15 H102 3.61(5) . no H161 H162 3.61(8) 7_546 no C4 O3 3.614(7) . no C4 O1 3.619(7) 3_666 no O3 H82 3.62(5) 5 no O3 Cl1s 3.622(4) 1_565 no H91 H15 3.63(5) . no C14 H7 3.63(5) . no O1 Cl1s 3.637(5) 1_565 no C3 H91 3.64(6) . no S1 H6 3.64(4) 5 no C11 C1s 3.643(9) . no C6 O1 3.648(7) 5_445 no S1 H91 3.66(6) . no C2 H162 3.66(5) 1_565 no C3 O2 3.663(7) 3_666 no C12 O3 3.668(7) . no C8 O2 3.670(8) 3_656 no C7 O5 3.671(7) 5_455 no C7 H92 3.67(3) . no C14 H82 3.69(7) . no C6 H82 3.69(7) 7_556 no C5 C11 3.690(8) . no C6 C8 3.691(9) 7_556 no C1 C13 3.693(8) 1_565 no C5 C6 3.693(8) 7_556 no C8 C16 3.700(10) 7_546 no O3 H6 3.70(4) 5 no S1 H162 3.70(3) 5 no C11 H4 3.70(4) . no C9 Cl1s 3.707(7) 2_665 no C8 H14 3.71(5) . no C11 H101 3.71(5) . no C2 H15 3.71(4) . no C2 C16 3.715(9) 1_565 no C15 H6 3.72(4) . no C15 Cl1s 3.720(6) 5_455 no C10 O5 3.721(7) 2_655 no S2 H14 3.72(4) 5 no C11 H14 3.72(2) . no O3 H12 3.72(4) . no C5 H14 3.73(5) . no C14 Cl1s 3.730(6) 5_455 no C4 H6 3.73(5) 7_556 no C16 H4 3.73(4) . no O3 H4 3.73(4) . no C7 H81 3.73(4) 7_556 no C3 H6 3.74(2) . no C7 H14 3.74(6) . no O4 H4 3.74(4) . no C2 C12 3.738(8) . no C7 C13 3.742(8) . no C12 H15 3.75(4) . no C15 H12 3.75(3) . no C8 H82 3.75(8) 7_546 no C5 C8 3.749(9) 7_556 no C4 H161 3.75(5) . no C13 H4 3.75(4) . no Cl1s H101 3.75(6) 2_645 no S2 H101 3.75(5) . no C7 H4 3.76(4) . no C12 O5 3.756(8) . no C4 H7 3.76(3) . no C1 Cl1s 3.757(7) 1_565 no C1 C6 3.762(9) . no C11 C16 3.763(9) . no C6 C12 3.766(8) . no C8 O2 3.771(8) 5_445 no C9 C14 3.772(9) . no C7 C8 3.774(9) . no C15 C16 3.775(9) . no C8 H81 3.78(5) 7_546 no C3 C8 3.783(9) . no C3 H82 3.79(7) 7_556 no C6 C10 3.790(8) . no C16 H161 3.79(5) 7_546 no C7 C11 3.795(8) . no C5 H81 3.80(5) 7_556 no C2 C13 3.805(8) 1_565 no C10 C1s 3.810(10) . no C4 O1 3.807(7) . no C5 H6 3.81(5) 7_556 no C9 C12 3.812(8) . no C4 C10 3.814(8) . no C6 H15 3.82(4) . no C7 C16 3.824(9) 1_565 no C3 C13 3.828(8) . no C1 C4 3.828(8) . no S2 H6 3.83(4) 5_545 no S2 H81 3.83(3) 3_656 no S1 H4 3.83(5) 3_666 no C7 Cl1s 3.849(6) 5_455 no C2 C14 3.851(8) . no O2 H4 3.86(5) 3_666 no C6 H4 3.86(4) 7_556 no C1 Cl1s 3.861(7) 2_665 no O5 H1s 3.87(5) 2_655 no C5 C15 3.866(8) . no C1 S2 3.871(6) . no C11 H1s 3.87(6) 2_655 no C9 H1s 3.87(7) 1_565 no S2 C1s 3.879(8) . no C9 S1 3.880(6) . no C12 H102 3.88(5) 1_545 no O2 H12 3.88(4) . no O5 H12 3.88(4) . no C2 O2 3.886(6) . no C10 O4 3.890(6) . no S1 H161 3.89(5) 3_656 no C1 C12 3.894(8) 1_565 no C3 O4 3.896(7) . no C2 S2 3.913(6) . no S1 H12 3.91(5) 1_565 no C6 Cl1s 3.914(6) 5_455 no O1 H4 3.91(5) . no C14 O5 3.917(7) 5_445 no C4 O4 3.918(7) 3_656 no S1 S1 3.924(2) 3_666 no C14 H92 3.93(4) . no C4 S2 3.928(6) . no S1 O1 3.932(5) 3_666 no S2 Cl1s 3.932(2) . no C7 S2 3.939(6) 5_455 no C2 C13 3.940(8) . no C9 Cl1s 3.940(7) 1_565 no C6 H102 3.95(5) . no C5 C10 3.946(8) . no C15 H162 3.95(5) . no C8 H6 3.96(5) 7_556 no C3 C15 3.956(8) . no C8 C8 3.960(10) 7_546 no C1s H91 3.96(6) 2_645 no C1s H91 3.96(6) 1_545 no C16 O3 3.960(7) 5_445 no C16 O4 3.961(8) 5_445 no O1 H91 3.96(6) . no C1 H1s 3.96(8) 1_565 no C13 O1 3.966(7) 1_545 no C7 H82 3.97(8) . no C4 O2 3.969(7) 3_666 no O5 H15 3.97(4) 2_655 no S2 O1 3.976(5) . no C4 C6 3.978(9) 7_556 no S1 O5 3.984(5) . no C4 C14 3.985(8) . no C5 S1 3.986(6) . no C13 S2 3.987(6) . no C4 C5 3.988(8) 7_556 no O3 H92 3.99(3) . no O5 H102 3.99(4) 5_545 no C14 H101 3.99(5) 1_545 no C4 C8 3.993(9) 7_556 no S2 H4 3.99(4) . no C3 H81 3.99(4) . no C7 S1 3.999(6) . no C16 H7 4.00(4) 1_545 no O3 H102 4.00(4) . no C12 H91 4.00(6) . no C1s H102 4.01(4) 1_545 no C1s H102 4.01(4) 2_645 no C15 S2 4.005(6) . no C1 H161 4.01(5) 1_565 no C4 O4 4.010(7) . no C11 H101 4.01(5) 1_545 no C1 C14 4.013(9) 1_565 no C10 S1 4.013(5) . no S1 H12 4.01(5) . no S1 H161 4.02(5) 1_565 no C4 H101 4.02(6) . no C16 O2 4.021(8) 5_445 no C6 C11 4.024(8) . no C7 H82 4.03(7) 7_556 no C12 H82 4.03(5) . no C1 C1s 4.040(10) 1_565 no C12 H4 4.04(3) 3_656 no C7 C12 4.039(8) . no C16 H162 4.04(5) 7_546 no C11 O2 4.052(7) . no C14 O3 4.054(7) 5_445 no O4 Cl1s 4.057(5) . no C12 O2 4.061(7) 3_656 no C12 S1 4.072(6) . no C11 Cl1s 4.083(6) . no S1 H81 4.08(4) 3_656 no C16 C16 4.090(10) 7_546 no C15 O5 4.097(8) 2_655 no C3 O1 4.099(7) 3_666 no S2 H92 4.11(3) . no O5 O5 4.126(6) 2_655 no S1 H102 4.13(4) . no C3 C16 4.134(9) 1_565 no C5 O4 4.137(7) 3_656 no Cl1s H102 4.15(4) 1_545 no C11 O1 4.168(7) 1_545 no C7 C8 4.171(9) 7_556 no C1 C16 4.193(9) 1_565 no C8 O1 4.196(8) 5_445 no C9 C15 4.200(8) 6 no C9 C14 4.201(8) 6 no C7 C13 4.202(8) 1_565 no C3 C14 4.209(8) . no C2 C12 4.210(8) 1_565 no C4 C15 4.218(8) . no C16 O1 4.219(8) 1_545 no C9 O1 4.236(7) . no C12 C1s 4.240(7) . no C13 O4 4.248(7) . no C15 C1s 4.251(8) . no C9 C13 4.259(8) . no C1 C5 4.261(9) . no C1 C15 4.262(8) 6 no C10 C16 4.263(9) . no C2 C8 4.264(9) . no C13 O2 4.266(7) 3_656 no S2 H92 4.27(3) 2_655 no C6 S2 4.269(6) 5_455 no C12 O2 4.272(7) . no C4 S1 4.274(6) 3_666 no C5 O2 4.276(7) . no S2 H1s 4.28(5) 2_655 no C8 C11 4.285(9) . no C8 S1 4.306(7) 5_445 no C1 O5 4.309(8) . no C3 S1 4.314(5) 3_666 no C12 Cl1s 4.318(6) . no C7 C16 4.324(9) . no C9 C1s 4.320(10) 1_565 no S2 O1 4.335(5) 1_545 no C16 S2 4.346(6) 5_445 no O5 Cl1s 4.349(5) 1_565 no C5 O1 4.362(7) 5_445 no C9 C9 4.372(9) 2_655 no C8 O3 4.373(7) 5_445 no C6 C9 4.374(9) . no C6 C6 4.375(8) 7_556 no C6 O5 4.383(7) 5_455 no C1 C12 4.392(8) . no C1 C14 4.398(9) . no S1 Cl1s 4.404(2) 1_565 no C5 O4 4.410(7) 5_455 no C2 C14 4.412(8) 1_565 no C4 C9 4.420(8) . no C3 C8 4.434(9) 7_556 no C3 C16 4.435(9) . no C16 S1 4.458(7) 5_445 no C12 S1 4.462(6) 1_545 no C6 S1 4.488(6) . no C14 S2 4.491(6) . no C6 S1 4.513(6) 5_445 no C14 S2 4.552(6) 5_445 no S2 Cl1s 4.774(2) 1_565 no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag C9 C1 C2 C3 82.0(7) no C9 C1 C2 C7 -86.2(6) no H101 C1 C2 C3 -36(3) no H101 C1 C2 C7 156(3) no H102 C1 C2 C3 -165(3) no H102 C1 C2 C7 26(3) no C2 C1 C9 C10 2.3(6) no C2 C1 C9 H91 -111(4) no C2 C1 C9 H92 118(2) no H101 C1 C9 C10 116(3) no H101 C1 C9 H91 3(5) no H101 C1 C9 H92 -128(4) no H102 C1 C9 C10 -114(3) no H102 C1 C9 H91 132(4) no H102 C1 C9 H92 1(4) no C1 C2 C3 C4 -152.8(6) no C1 C2 C3 S1 17.1(8) no C7 C2 C3 C4 15.7(8) no C7 C2 C3 S1 -174.4(4) no C1 C2 C7 C6 154.0(6) no C1 C2 C7 H7 -11(3) no C3 C2 C7 C6 -15.3(9) no C3 C2 C7 H7 180(3) no C2 C3 C4 C5 -1.3(9) no C2 C3 C4 H4 178(3) no S1 C3 C4 C5 -171.8(5) no S1 C3 C4 H4 7(3) no C2 C3 S1 O1 47.1(6) no C2 C3 S1 O2 -174.8(5) no C2 C3 S1 O3 -59.3(5) no C4 C3 S1 O1 -142.3(4) no C4 C3 S1 O2 -4.2(5) no C4 C3 S1 O3 111.2(4) no C3 C4 C5 C6 -14.0(9) no C3 C4 C5 C8 154.5(6) no H4 C4 C5 C6 167(3) no H4 C4 C5 C8 -25(3) no C4 C5 C6 C7 14.5(9) no C4 C5 C6 H6 -176(4) no C8 C5 C6 C7 -153.8(6) no C8 C5 C6 H6 15(4) no C4 C5 C8 C16 -91.7(6) no C4 C5 C8 H81 28(2) no C4 C5 C8 H82 162(4) no C6 C5 C8 C16 76.4(7) no C6 C5 C8 H81 -164(2) no C6 C5 C8 H82 -29(5) no C5 C6 C7 C2 .4(9) no C5 C6 C7 H7 166(3) no H6 C6 C7 C2 -170(3) no H6 C6 C7 H7 -4(4) no C5 C8 C16 C13 8.4(7) no C5 C8 C16 H161 126(3) no C5 C8 C16 H162 -110(3) no H81 C8 C16 C13 -111(3) no H81 C8 C16 H161 6(4) no H81 C8 C16 H162 130(4) no H82 C8 C16 C13 120(4) no H82 C8 C16 H161 -122(5) no H82 C8 C16 H162 2(6) no C1 C9 C10 C11 -79.1(7) no C1 C9 C10 C15 87.3(6) no H91 C9 C10 C11 35(4) no H91 C9 C10 C15 -159(4) no H92 C9 C10 C11 164(2) no H92 C9 C10 C15 -30(2) no C9 C10 C11 C12 152.6(6) no C9 C10 C11 S2 -21.0(8) no C15 C10 C11 C12 -14.1(8) no C15 C10 C11 S2 172.2(4) no C9 C10 C15 C14 -153.3(6) no C9 C10 C15 H15 18(3) no C11 C10 C15 C14 14.1(9) no C11 C10 C15 H15 -175(3) no C10 C11 C12 C13 .0(9) no C10 C11 C12 H12 -170(3) no S2 C11 C12 C13 174.0(4) no S2 C11 C12 H12 4(3) no C10 C11 S2 O3 58.1(5) no C10 C11 S2 O4 174.0(5) no C10 C11 S2 O5 -49.5(6) no C12 C11 S2 O3 -116.0(4) no C12 C11 S2 O4 -.1(5) no C12 C11 S2 O5 136.5(4) no C11 C12 C13 C14 14.7(8) no C11 C12 C13 C16 -154.5(5) no H12 C12 C13 C14 -176(3) no H12 C12 C13 C16 15(3) no C12 C13 C14 C15 -14.8(9) no C12 C13 C14 H14 176(4) no C16 C13 C14 C15 154.1(6) no C16 C13 C14 H14 -15(4) no C12 C13 C16 C8 73.8(7) no C12 C13 C16 H161 -38(3) no C12 C13 C16 H162 -166(3) no C14 C13 C16 C8 -95.0(7) no C14 C13 C16 H161 154(3) no C14 C13 C16 H162 26(3) no C13 C14 C15 C10 .2(9) no C13 C14 C15 H15 -172(3) no H14 C14 C15 C10 170(4) no H14 C14 C15 H15 -2(5) no C3 S1 O3 S2 -64.9(3) no O1 S1 O3 S2 179.9(3) no O2 S1 O3 S2 53.2(3) no C11 S2 O3 S1 68.4(3) no O4 S2 O3 S1 -49.3(3) no O5 S2 O3 S1 -176.7(3) no