#------------------------------------------------------------------------------ #$Date: 2016-03-30 14:29:48 +0300 (Wed, 30 Mar 2016) $ #$Revision: 180615 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/09/1100909.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_1100909 loop_ _publ_author_name 'Hergold-Brundi\'c, Antonija' 'Pavlovi\'c, Gordana' 'Mance, Ana Dunja' 'Jakop\2\s(I) _cod_data_source_file qd0041sup1.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0189P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0189P)^2^] where P = (Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 1100909 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 .47394(9) .77179(11) .74520(9) .0474(2) Uani d . 1 . . O O2 .67701(14) .47179(16) .61158(15) .0784(3) Uani d . 1 . . O O3 .69057(13) .49415(15) .81856(14) .0769(3) Uani d . 1 . . O N1 .11488(11) 1.07782(13) .75658(10) .0438(2) Uani d . 1 . . N N2 .63536(13) .54186(15) .69909(14) .0569(3) Uani d . 1 . . N C1 .28225(14) 1.01103(18) .76444(15) .0515(3) Uani d . 1 . . C H1A .3005 .9498 .8712 .062 Uiso calc R 1 . . H H1B .3380 1.1023 .7195 .062 Uiso calc R 1 . . H C2 .34977(13) .89850(16) .68373(13) .0455(3) Uani d . 1 . . C C3 .31406(15) .88957(18) .56119(15) .0536(3) Uani d . 1 . . C H3 .2343 .9607 .5006 .064 Uiso calc R 1 . . H C4 .42096(16) .75164(18) .54272(15) .0532(3) Uani d . 1 . . C H4 .4259 .7136 .4685 .064 Uiso calc R 1 . . H C5 .51347(14) .68762(17) .65516(14) .0473(3) Uani d . 1 . . C C6 .00588(13) .97352(14) .83140(11) .0402(2) Uani d . 1 . . C C7 .05328(16) .80830(16) .93425(12) .0477(3) Uani d . 1 . . C H7 .1597 .7655 .9482 .057 Uiso calc R 1 . . H C8 -.05664(19) .70851(18) 1.01507(13) .0578(3) Uani d . 1 . . C H8 -.0224 .6001 1.0842 .069 Uiso calc R 1 . . H C9 -.2166(2) .7646(2) .99655(15) .0607(4) Uani d . 1 . . C C10 -.26237(16) .9274(2) .89053(15) .0578(3) Uani d . 1 . . C H10 -.3684 .9682 .8744 .069 Uiso calc R 1 . . H C11 -.15446(14) 1.03022(16) .80857(13) .0477(3) Uani d . 1 . . C H11 -.1887 1.1378 .7378 .057 Uiso calc R 1 . . H C12 -.3384(3) .6570(3) 1.0887(2) .0937(7) Uani d . 1 . . C H12A -.3812 .6747 1.1800 .141 Uiso calc R 1 . . H H12B -.2888 .5422 1.1161 .141 Uiso calc R 1 . . H H12C -.4221 .6860 1.0283 .141 Uiso calc R 1 . . H C13 .06416(15) 1.25034(16) .65162(14) .0490(3) Uani d . 1 . . C H13A .1413 1.3133 .6403 .059 Uiso calc R 1 . . H H13B -.0361 1.2966 .6958 .059 Uiso calc R 1 . . H C14 .04568(16) 1.26957(17) .49896(14) .0538(3) Uani d . 1 . . C C15 .0333(2) 1.2781(2) .37825(17) .0708(4) Uani d . 1 . . C H15 .028(3) 1.283(3) .274(3) .110(7) Uiso d . 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 O1 .0400(4) .0548(5) .0483(4) -.0048(4) -.0038(3) -.0255(4) O2 .0676(6) .0685(7) .1059(8) .0071(5) -.0089(5) -.0544(7) O3 .0662(6) .0721(7) .0758(7) .0075(5) -.0223(5) -.0222(6) N1 .0418(5) .0443(5) .0443(5) -.0058(4) -.0006(4) -.0212(4) N2 .0455(6) .0521(6) .0673(7) -.0054(5) -.0025(5) -.0242(6) C1 .0454(6) .0623(8) .0584(7) -.0062(5) -.0061(5) -.0377(7) C2 .0375(5) .0527(7) .0491(6) -.0059(5) -.0017(4) -.0268(5) C3 .0492(6) .0617(8) .0574(7) .0005(5) -.0122(5) -.0350(6) C4 .0519(6) .0601(8) .0551(7) -.0056(5) -.0036(5) -.0349(6) C5 .0404(6) .0490(7) .0542(7) -.0088(5) .0016(5) -.0264(6) C6 .0467(6) .0439(6) .0341(5) -.0055(5) -.0022(4) -.0228(5) C7 .0572(7) .0450(6) .0386(6) -.0025(5) -.0077(5) -.0188(5) C8 .0892(10) .0459(7) .0386(6) -.0181(7) -.0033(6) -.0172(5) C9 .0817(10) .0670(9) .0450(6) -.0349(8) .0080(6) -.0289(6) C10 .0511(7) .0743(9) .0558(7) -.0192(6) .0012(5) -.0333(7) C11 .0482(7) .0466(6) .0453(6) -.0046(5) -.0058(5) -.0189(5) C12 .1217(16) .1020(16) .0717(10) -.0712(14) .0220(10) -.0360(11) C13 .0564(7) .0421(6) .0487(6) -.0104(5) -.0010(5) -.0210(5) C14 .0622(8) .0460(7) .0484(7) -.0119(6) -.0014(5) -.0172(6) C15 .0973(12) .0591(9) .0513(8) -.0110(8) -.0133(7) -.0193(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C5 O1 C2 . . 105.10(10) no C6 N1 C1 . . 120.36(10) no C6 N1 C13 . . 120.47(10) no C1 N1 C13 . . 118.57(9) no O3 N2 O2 . . 124.40(14) no O3 N2 C5 . . 119.20(12) no O2 N2 C5 . . 116.39(13) no N1 C1 C2 . . 113.50(9) no N1 C1 H1A . . 108.9 no C2 C1 H1A . . 108.9 no N1 C1 H1B . . 108.9 no C2 C1 H1B . . 108.9 no H1A C1 H1B . . 107.7 no C3 C2 O1 . . 109.95(11) no C3 C2 C1 . . 134.27(13) no O1 C2 C1 . . 115.77(10) no C2 C3 C4 . . 107.15(12) no C2 C3 H3 . . 126.4 no C4 C3 H3 . . 126.4 no C5 C4 C3 . . 105.19(11) no C5 C4 H4 . . 127.4 no C3 C4 H4 . . 127.4 no C4 C5 O1 . . 112.60(12) no C4 C5 N2 . . 130.32(12) no O1 C5 N2 . . 116.90(12) no N1 C6 C11 . . 121.51(11) no N1 C6 C7 . . 120.79(11) no C11 C6 C7 . . 117.70(10) no C8 C7 C6 . . 120.58(13) no C8 C7 H7 . . 119.7 no C6 C7 H7 . . 119.7 no C7 C8 C9 . . 122.24(14) no C7 C8 H8 . . 118.9 no C9 C8 H8 . . 118.9 no C8 C9 C10 . . 116.94(12) no C8 C9 C12 . . 122.35(18) no C10 C9 C12 . . 120.70(18) no C11 C10 C9 . . 121.90(14) no C11 C10 H10 . . 119.1 no C9 C10 H10 . . 119.1 no C10 C11 C6 . . 120.58(13) no C10 C11 H11 . . 119.7 no C6 C11 H11 . . 119.7 no C9 C12 H12A . . 109.5 no C9 C12 H12B . . 109.5 no H12A C12 H12B . . 109.5 no C9 C12 H12C . . 109.5 no H12A C12 H12C . . 109.5 no H12B C12 H12C . . 109.5 no N1 C13 C14 . . 113.17(10) no N1 C13 H13A . . 108.9 no C14 C13 H13A . . 108.9 no N1 C13 H13B . . 108.9 no C14 C13 H13B . . 108.9 no H13A C13 H13B . . 107.8 no C13 C14 C15 . . 177.26(15) yes C14 C15 H15 . . 177.6(15) no 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 O1 C5 . 1.3555(15) no O1 C2 . 1.3745(16) no O2 N2 . 1.2328(16) no O3 N2 . 1.2208(16) no N1 C6 . 1.3956(14) yes N1 C1 . 1.4432(16) yes N1 C13 . 1.4584(16) yes N2 C5 . 1.4276(19) no C1 C2 . 1.4988(17) no C1 H1A . .9700 no C1 H1B . .9700 no C2 C3 . 1.3558(17) no C3 C4 . 1.416(2) no C3 H3 . .9300 no C4 C5 . 1.341(2) no C4 H4 . .9300 no C6 C11 . 1.4017(17) no C6 C7 . 1.4017(17) no C7 C8 . 1.3812(18) no C7 H7 . .9300 no C8 C9 . 1.390(2) no C8 H8 . .9300 no C9 C10 . 1.395(2) no C9 C12 . 1.5175(19) no C10 C11 . 1.3859(18) no C10 H10 . .9300 no C11 H11 . .9300 no C12 H12A . .9600 no C12 H12B . .9600 no C12 H12C . .9600 no C13 C14 . 1.4737(18) yes C13 H13A . .9700 no C13 H13B . .9700 no C14 C15 . 1.183(2) yes C15 H15 . 1.02(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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C6 N1 C1 C2 . . . . 67.03(14) no C13 N1 C1 C2 . . . . -104.13(12) no C5 O1 C2 C3 . . . . .80(12) no C5 O1 C2 C1 . . . . 179.56(9) no N1 C1 C2 C3 . . . . 29.90(19) no N1 C1 C2 O1 . . . . -148.47(10) no O1 C2 C3 C4 . . . . -.44(14) no C1 C2 C3 C4 . . . . -178.88(12) no C2 C3 C4 C5 . . . . -.10(14) no C3 C4 C5 O1 . . . . .63(13) no C3 C4 C5 N2 . . . . 175.55(12) no C2 O1 C5 C4 . . . . -.89(12) no C2 O1 C5 N2 . . . . -176.55(10) no O3 N2 C5 C4 . . . . -170.16(12) no O2 N2 C5 C4 . . . . 9.45(19) no O3 N2 C5 O1 . . . . 4.58(16) no O2 N2 C5 O1 . . . . -175.82(9) no C1 N1 C6 C11 . . . . -170.99(10) no C13 N1 C6 C11 . . . . .01(14) no C1 N1 C6 C7 . . . . 10.00(14) no C13 N1 C6 C7 . . . . -179.00(9) no N1 C6 C7 C8 . . . . 176.02(9) no C11 C6 C7 C8 . . . . -3.02(16) no C6 C7 C8 C9 . . . . 1.38(17) no C7 C8 C9 C10 . . . . .63(18) no C7 C8 C9 C12 . . . . -178.08(12) no C8 C9 C10 C11 . . . . -.93(18) no C12 C9 C10 C11 . . . . 177.81(12) no C9 C10 C11 C6 . . . . -.79(18) no N1 C6 C11 C10 . . . . -176.30(10) no C7 C6 C11 C10 . . . . 2.74(16) no C6 N1 C13 C14 . . . . -79.46(13) no C1 N1 C13 C14 . . . . 91.70(12) no N1 C13 C14 C15 . . . . -6(3) no