#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101206.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_2101206 loop_ _publ_author_name 'De Ridder, Dirk J.A.^3^' '\_2.5_sigma(Inet) _cod_data_source_file sh0044.cif _cod_data_source_block G18HER3 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/(3.96+F~obs~+0.0083F~obs~^2^)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/(3.96+F~obs~+0.0083F~obs~^2^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1621.3(4) _cod_original_sg_symbol_H-M 'P 21ab' _cod_database_code 2101206 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z +x,1/2+y,-z 1/2+x,-y,-z 1/2+x,1/2-y,+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 .090(10) .041(5) .062(5) .023(9) -.010(10) -.001(4) C2 .120(10) .060(6) .050(5) .030(10) .010(10) .011(4) C3 .072(9) .047(5) .058(4) .000(10) -.010(10) -.008(4) C4 .039(6) .055(5) .068(5) -.020(10) -.010(10) -.002(4) C5 .024(5) .064(5) .062(5) .000(10) .010(10) .013(4) C6 .049(6) .085(7) .069(6) .020(10) .010(10) -.011(6) C7 .056(9) .052(5) .067(5) .000(10) .010(10) .001(4) C8 .050(6) .049(5) .058(5) .010(10) .030(9) .002(4) C9 .037(5) .050(5) .056(4) -.010(10) .023(9) .004(4) C10 .27(3) .070(10) .110(10) -.09(2) -.05(2) .007(9) C11 .16(2) .090(10) .130(10) .060(10) .07(2) .050(10) C12 .21(2) .061(6) .068(6) .01(2) .03(2) .017(5) C13 .21(3) .100(10) .090(10) .080(10) .030(10) -.010(10) C14 .13(2) .15(2) .068(8) -.040(10) -.050(10) .030(10) C15 .054(8) .065(6) .076(6) .000(10) -.020(10) .016(5) C16 .060(8) .056(6) .086(6) .030(10) .000(10) -.002(5) C17 .130(10) .093(8) .053(5) .040(10) -.050(10) -.009(5) C121 .34(4) .100(10) .110(10) -.08(3) .04(3) .027(8) O1 .114(8) .089(5) .069(4) .040(10) .000(10) .036(4) 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_calc_attached_atom C1 .279(4) .4362(6) .2420(5) .063(6) Uani ? ? C2 .280(3) .4656(6) .3333(5) .076(7) Uani ? ? C3 .281(4) .5731(6) .3403(5) .059(6) Uani ? ? C4 .291(4) .6929(6) .2145(5) .054(5) Uani ? ? C5 .294(3) .7030(7) .1262(5) .050(5) Uani ? ? C6 .295(4) .6269(8) .0737(6) .068(6) Uani ? ? C7 .277(4) .5395(6) .1108(5) .058(6) Uani ? ? C8 .292(3) .5269(6) .1966(5) .052(5) Uani ? ? C9 .295(3) .6020(5) .2496(5) .048(5) Uani ? ? C10 .150(3) .3710(10) .2110(10) .15(2) Uani ? ? C11 .499(3) .3900(10) .2320(10) .13(2) Uani ? ? C12 .274(3) .4069(8) .4027(6) .110(10) Uani ? ? C13 .147(3) .6170(10) .3940(10) .13(2) Uani ? ? C14 .497(3) .5990(10) .3754(9) .120(10) Uani ? ? C15 .300(4) .8038(7) .0942(6) .065(7) Uani ? ? C16 .302(3) .8824(6) .1558(6) .067(7) Uani ? ? C17 .299(3) .6373(7) -.0208(5) .091(8) Uani ? ? C121 .266(3) .3160(9) .4161(8) .18(2) Uani ? ? O1 .287(4) .8167(5) .0190(4) .091(6) Uani ? ? H2 .11628 .46450 .32891 .08000 Uiso calc C2 H4 .31431 .75519 .25545 .08000 Uiso calc C4 H7 .27861 .47794 .07125 .08000 Uiso calc C7 H101 .14376 .30929 .24789 .08000 Uiso calc C10 H102 .01432 .40863 .21316 .08000 Uiso calc C10 H103 .16927 .34973 .14450 .08000 Uiso calc C10 H111 .61725 .44338 .24914 .08000 Uiso calc C11 H112 .52840 .33047 .27423 .08000 Uiso calc C11 H113 .53317 .36846 .16837 .08000 Uiso calc C11 H121 .40068 .42733 .43880 .08000 Uiso calc C12 H122 .14872 .43183 .44199 .08000 Uiso calc C12 H131 .00437 .60137 .36961 .08000 Uiso calc C13 H132 .16042 .59018 .45617 .08000 Uiso calc C13 H133 .15200 .69466 .39881 .08000 Uiso calc C13 H141 .53501 .56567 .43730 .08000 Uiso calc C14 H142 .61573 .57269 .33240 .08000 Uiso calc C14 H143 .51838 .67395 .38195 .08000 Uiso calc C14 H161 .18144 .87580 .19977 .08000 Uiso calc C16 H162 .43339 .87255 .19537 .08000 Uiso calc C16 H163 .30619 .95485 .13654 .08000 Uiso calc C16 H171 .42060 .59685 -.04692 .08000 Uiso calc C17 H172 .16882 .60417 -.04573 .08000 Uiso calc C17 H173 .30710 .70545 -.05252 .08000 Uiso calc C17 H1211 .13442 .29238 .38026 .08000 Uiso calc C121 H1212 .38638 .28788 .37707 .08000 Uiso calc C121 H1213 .26465 .26804 .46833 .08000 Uiso calc C121 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C .017 .009 International_Tables_Vol_IV_Table_2.2B O .047 .032 International_Tables_Vol_IV_Table_2.2B H 0 0 International_Tables_Vol_IV_Table_2.2B loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 0 2 0 2 0 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 C2 C1 C8 103.3(7) yes C2 C1 C10 122(2) yes C2 C1 C11 101(2) yes C8 C1 C10 117(2) yes C8 C1 C11 104(2) yes C10 C1 C11 108.0(10) yes C1 C2 C3 110.2(7) yes C1 C2 C12 127.0(8) yes C1 C2 H2 86.0(10) yes C3 C2 C12 122.8(8) ? C3 C2 H2 91.0(10) ? C12 C2 H2 91.0(10) ? C2 C3 C9 101.7(6) yes C2 C3 C13 119(2) yes C2 C3 C14 104(2) yes C9 C3 C13 120(2) yes C9 C3 C14 102(2) yes C13 C3 C14 108.0(10) yes C5 C4 C9 119.1(8) yes C5 C4 H4 120.1(8) ? C9 C4 H4 119.7(8) ? C4 C5 C6 121.9(9) yes C4 C5 C15 115.4(8) yes C6 C5 C15 122.7(8) yes C5 C6 C7 116.7(9) yes C5 C6 C17 122.1(9) yes C7 C6 C17 121.1(9) yes C6 C7 C8 122.2(9) yes C6 C7 H7 118.6(8) ? C8 C7 H7 118.1(8) ? C1 C8 C7 126.3(8) yes C1 C8 C9 112.4(7) yes C7 C8 C9 120.8(8) yes C3 C9 C4 129.1(7) yes C3 C9 C8 112.3(7) yes C4 C9 C8 118.3(7) yes C1 C10 H101 113(2) ? C1 C10 H102 104(2) ? C1 C10 H103 116(2) ? H101 C10 H102 111(2) ? H101 C10 H103 108.0(10) ? H102 C10 H103 105(2) ? C1 C11 H111 112.0(10) ? C1 C11 H112 114(2) ? C1 C11 H113 114(2) ? H111 C11 H112 103(2) ? H111 C11 H113 105(2) ? H112 C11 H113 108.0(10) ? C2 C12 C121 136.0(10) yes C2 C12 H121 104.0(10) ? C2 C12 H122 106.0(10) ? C121 C12 H121 102.0(10) ? C121 C12 H122 101.0(10) ? H121 C12 H122 104.7(8) ? C3 C13 H131 107.0(10) ? C3 C13 H132 110(2) ? C3 C13 H133 118(2) ? H131 C13 H132 109(2) ? H131 C13 H133 105(2) ? H132 C13 H133 107.0(10) ? C3 C14 H141 115.0(10) ? C3 C14 H142 113.0(10) ? C3 C14 H143 112(2) ? H141 C14 H142 103(2) ? H141 C14 H143 107.0(10) ? H142 C14 H143 106(2) ? C5 C15 C16 119.1(8) yes C5 C15 O1 118.0(9) yes C16 C15 O1 122.5(9) yes C15 C16 H161 110.0(10) ? C15 C16 H162 107.0(10) ? C15 C16 H163 122.1(9) ? H161 C16 H162 105.1(8) ? H161 C16 H163 106.0(10) ? H162 C16 H163 105.0(10) ? C6 C17 H171 110.0(10) ? C6 C17 H172 108.0(10) ? C6 C17 H173 123.2(9) ? H171 C17 H172 106.2(8) ? H171 C17 H173 104.0(10) ? H172 C17 H173 105.0(10) ? C12 C121 H1211 104(2) ? C12 C121 H1212 103(2) ? C12 C121 H1213 139.0(10) ? H1211 C121 H1212 103.0(10) ? H1211 C121 H1213 101.0(10) ? H1212 C121 H1213 102.0(10) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 1.520(10) yes C1 C8 1.490(10) yes C1 C10 1.39(3) yes C1 C11 1.69(4) yes C2 C3 1.540(10) yes C2 C12 1.400(10) yes C2 H2 1.16(2) ? C3 C9 1.520(10) yes C3 C13 1.43(3) yes C3 C14 1.67(3) yes C4 C5 1.420(10) yes C4 C9 1.420(10) yes C4 H4 1.119(9) ? C5 C6 1.380(10) yes C5 C15 1.530(10) yes C6 C7 1.390(10) yes C6 C17 1.520(10) yes C7 C8 1.390(10) yes C7 H7 1.086(9) ? C8 C9 1.370(10) yes C10 H101 1.06(2) ? C10 H102 1.10(2) ? C10 H103 1.12(2) ? C11 H111 1.16(2) ? C11 H112 1.12(2) ? C11 H113 1.09(2) ? C12 C121 1.32(2) yes C12 H121 1.10(2) ? C12 H122 1.14(2) ? C13 H131 1.11(2) ? C13 H132 1.07(2) ? C13 H133 1.11(2) ? C14 H141 1.13(2) ? C14 H142 1.15(2) ? C14 H143 1.09(2) ? C15 C16 1.500(10) yes C15 O1 1.230(10) yes C16 H161 1.11(2) ? C16 H162 1.13(2) ? C16 H163 1.083(9) ? C17 H171 1.12(2) ? C17 H172 1.11(2) ? C17 H173 1.100(10) ? C121 H1211 1.14(2) ? C121 H1212 1.13(2) ? C121 H1213 1.080(10) ? 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 C5 C7 2.360(10) . no C2 C8 2.360(10) . no C5 O1 2.370(10) . no C2 C9 2.370(10) . no C1 C9 2.380(10) . no C16 O1 2.390(10) . no C4 C8 2.390(10) . no C3 C8 2.400(10) . no C7 C9 2.400(10) . no C6 C8 2.440(10) . no C4 C6 2.450(10) . no C5 C9 2.450(10) . no C8 C10 2.46(2) . no C9 C14 2.47(2) . no C2 C11 2.49(2) . no C4 C15 2.500(10) . no C10 C11 2.50(3) . no C13 C14 2.50(3) . no C8 C11 2.50(2) . no C1 C3 2.520(10) . no C2 C121 2.52(2) . no C2 C14 2.54(2) . no C7 C17 2.540(10) . no C5 C17 2.540(10) . no C2 C10 2.55(2) . no C9 C13 2.55(2) . no C6 C15 2.550(10) . no C2 C13 2.56(2) . no C1 C7 2.570(10) . no C3 C12 2.580(10) . no C5 C16 2.610(10) . no C1 C12 2.610(10) . no C17 O1 2.650(10) . no C3 C4 2.650(10) . no C4 C7 2.760(10) . no C5 C8 2.760(10) . no C6 C9 2.840(10) . no C6 O1 2.860(10) . no C4 C16 2.870(10) . no C15 C17 3.010(10) . no C7 C10 3.04(2) . no C12 C13 3.15(2) . no C11 C12 3.18(2) . no C12 C14 3.20(2) . no C10 C12 3.23(2) . no C4 C13 3.24(2) . no C4 C14 3.26(2) . no C7 C11 3.28(2) . no C1 C121 3.28(2) . no C9 C11 3.37(2) . no C8 C14 3.38(2) . no C10 C121 3.48(2) . no C3 C11 3.50(2) . no C9 C10 3.51(2) . no C1 C14 3.52(2) . no C5 C15 3.52(4) 4_465 no C11 C121 3.55(2) . no C17 O1 3.57(3) 4_565 no C8 C13 3.57(2) . no C4 O1 3.600(10) . no C7 C16 3.61(3) 4_465 no C5 C15 3.61(4) 4_565 no C6 C15 3.64(4) 4_465 no C6 O1 3.67(3) 4_565 no C3 C10 3.67(2) . no C1 C13 3.68(2) . no C1 C4 3.700(10) . no C5 C16 3.71(3) 4_465 no C3 C7 3.710(10) . no C6 C15 3.72(4) 4_565 no C6 C16 3.72(3) 4_465 no C2 C7 3.720(10) . no C9 C12 3.720(10) . no C17 O1 3.72(3) 4_465 no C8 C12 3.730(10) . no C4 C16 3.74(3) 4_465 no C8 C16 3.75(3) 4_465 no C11 C14 3.77(2) . no C2 C4 3.770(10) . no C5 C5 3.78(3) 4_465 no C5 C5 3.78(3) 4_565 no C6 O1 3.78(3) 4_465 no C9 C16 3.79(3) 4_465 no C7 C15 3.800(10) . no C7 O1 3.810(10) 2_545 no C9 C15 3.820(10) . no C6 C16 3.82(3) 4_565 no C5 C16 3.82(3) 4_565 no C8 C17 3.830(10) . no C1 C6 3.840(10) . no C15 C15 3.85(4) 4_565 no C15 C15 3.85(4) 4_465 no C4 C17 3.860(10) . no C3 C121 3.88(2) . no C4 C16 3.88(3) 4_565 no C8 C16 3.88(3) 4_565 no C4 C4 3.89(3) 4_465 no C4 C4 3.89(3) 4_565 no C6 C16 3.890(10) . no C9 C16 3.89(3) 4_565 no C5 O1 3.89(3) 4_565 no C10 O1 3.90(2) 2_545 no C10 C11 3.91(2) 4_455 no C3 C5 3.910(10) . no C10 C17 3.94(2) 3_465 no C7 C16 3.94(3) 4_565 no C4 C15 3.97(3) 4_465 no C5 O1 3.98(3) 4_465 no C121 C121 4.00(3) 4_455 no C121 C121 4.00(3) 4 no C11 C17 4.01(2) 3_565 no O1 O1 4.01(3) 4_465 no O1 O1 4.01(3) 4_565 no C15 O1 4.03(3) 4_565 no C14 C121 4.03(2) 3_566 no C7 C15 4.05(3) 4_465 no C12 C14 4.06(2) 3_466 no C15 C17 4.06(3) 4_565 no C4 C5 4.07(3) 4_465 no C11 C16 4.08(2) 4_565 no C4 C15 4.08(3) 4_565 no C15 C17 4.08(3) 4_465 no C4 C5 4.10(3) 4_565 no C14 C16 4.14(2) 4_565 no C13 C121 4.18(3) 3_466 no C15 O1 4.19(3) 4_465 no C12 C13 4.21(3) 3_566 no C13 C14 4.21(2) 4_465 no C7 O1 4.230(10) . no C16 C17 4.240(10) 2 no C1 C5 4.250(10) . no C13 C121 4.25(2) 2_556 no C7 O1 4.29(3) 4_465 no C9 C16 4.290(10) . no C8 C15 4.290(10) . no C7 C15 4.33(3) 4_565 no C3 C6 4.350(10) . no C5 C6 4.36(3) 4_465 no C9 C17 4.370(10) . no C5 C6 4.38(3) 4_565 no C10 C16 4.39(2) 4_465 no C6 C10 4.40(2) . no C7 O1 4.40(3) 4_565 no C13 C121 4.41(2) . no C14 C121 4.41(2) . 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 C8 C1 C2 C3 3(3) no C8 C1 C2 C12 -179(2) no C8 C1 C2 H2 93(2) no C10 C1 C2 C3 -130(2) no C10 C1 C2 C12 48(3) no C10 C1 C2 H2 -40(2) no C11 C1 C2 C3 110(2) no C11 C1 C2 C12 -72(3) no C11 C1 C2 H2 -159.6(9) no C2 C1 C8 C7 -173(2) no C2 C1 C8 C9 -1(3) no C10 C1 C8 C7 -37(3) no C10 C1 C8 C9 135(2) no C11 C1 C8 C7 81(3) no C11 C1 C8 C9 -107(2) no C2 C1 C10 H101 -50(3) no C2 C1 C10 H102 70(2) no C2 C1 C10 H103 -175(2) no C8 C1 C10 H101 -177(2) no C8 C1 C10 H102 -58(2) no C8 C1 C10 H103 57(3) no C11 C1 C10 H101 67(2) no C11 C1 C10 H102 -174.0(10) no C11 C1 C10 H103 -59(2) no C2 C1 C11 H111 -57.0(10) no C2 C1 C11 H112 59(2) no C2 C1 C11 H113 -176.0(10) no C8 C1 C11 H111 50.0(10) no C8 C1 C11 H112 166.0(10) no C8 C1 C11 H113 -70(2) no C10 C1 C11 H111 174.0(10) no C10 C1 C11 H112 -70(2) no C10 C1 C11 H113 55(2) no C1 C2 C3 C9 -4(3) no C1 C2 C3 C13 131(2) no C1 C2 C3 C14 -109(2) no C12 C2 C3 C9 178(2) no C12 C2 C3 C13 -47(3) no C12 C2 C3 C14 73(2) no H2 C2 C3 C9 -90(2) no H2 C2 C3 C13 44(2) no H2 C2 C3 C14 164.1(8) no C1 C2 C12 C121 0(5) no C1 C2 C12 H121 124(2) no C1 C2 C12 H122 -126(2) no C3 C2 C12 C121 177(3) no C3 C2 C12 H121 -58(3) no C3 C2 C12 H122 52(3) no H2 C2 C12 C121 85(3) no H2 C2 C12 H121 -150.0(10) no H2 C2 C12 H122 -40.0(10) no C2 C3 C9 C4 176(2) no C2 C3 C9 C8 3(3) no C13 C3 C9 C4 42(3) no C13 C3 C9 C8 -131(2) no C14 C3 C9 C4 -76(3) no C14 C3 C9 C8 111(2) no C2 C3 C13 H131 -63(2) no C2 C3 C13 H132 56(2) no C2 C3 C13 H133 179(2) no C9 C3 C13 H131 63(2) no C9 C3 C13 H132 -178(2) no C9 C3 C13 H133 -55(3) no C14 C3 C13 H131 179.0(10) no C14 C3 C13 H132 -62(2) no C14 C3 C13 H133 61(2) no C2 C3 C14 H141 -59(2) no C2 C3 C14 H142 59.0(10) no C2 C3 C14 H143 179.0(10) no C9 C3 C14 H141 -164.0(10) no C9 C3 C14 H142 -47.0(10) no C9 C3 C14 H143 73.0(10) no C13 C3 C14 H141 68(2) no C13 C3 C14 H142 -174.0(10) no C13 C3 C14 H143 -54.0(10) no C9 C4 C5 C6 2(4) no C9 C4 C5 C15 -177(2) no H4 C4 C5 C6 170(2) no H4 C4 C5 C15 -9(4) no C5 C4 C9 C3 -176(2) no C5 C4 C9 C8 -3(3) no H4 C4 C9 C3 16(4) no H4 C4 C9 C8 -171(2) no C4 C5 C6 C7 5(4) no C4 C5 C6 C17 -180(2) no C15 C5 C6 C7 -176(2) no C15 C5 C6 C17 -1(4) no C4 C5 C15 C16 0(3) no C4 C5 C15 O1 -174(3) no C6 C5 C15 C16 -179(2) no C6 C5 C15 O1 7(4) no C5 C6 C7 C8 -11(4) no C5 C6 C7 H7 -180(2) no C17 C6 C7 C8 174(2) no C17 C6 C7 H7 5(4) no C5 C6 C17 H171 126(2) no C5 C6 C17 H172 -119(2) no C5 C6 C17 H173 3(3) no C7 C6 C17 H171 -60(3) no C7 C6 C17 H172 56(3) no C7 C6 C17 H173 177(2) no C6 C7 C8 C1 -179(2) no C6 C7 C8 C9 10(4) no H7 C7 C8 C1 -10(4) no H7 C7 C8 C9 179(2) no C1 C8 C9 C3 -1(3) no C1 C8 C9 C4 -175(2) no C7 C8 C9 C3 171(2) no C7 C8 C9 C4 -3(3) no C2 C12 C121 H1211 -56(3) no C2 C12 C121 H1212 52(4) no C2 C12 C121 H1213 178(3) no H121 C12 C121 H1211 179.0(10) no H121 C12 C121 H1212 -73.0(10) no H121 C12 C121 H1213 53(4) no H122 C12 C121 H1211 72.0(10) no H122 C12 C121 H1212 179.0(10) no H122 C12 C121 H1213 -55(4) no C5 C15 C16 H161 -54(3) no C5 C15 C16 H162 60(3) no C5 C15 C16 H163 -180(2) no O1 C15 C16 H161 120(3) no O1 C15 C16 H162 -127(3) no O1 C15 C16 H163 -6(4) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 226427