#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/32/2013284.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_2013284 loop_ _publ_author_name 'Matkovi\'c-\2\s(I) _cod_data_source_file gg1150.cif _cod_data_source_block I _cod_database_code 2013284 _cod_database_fobs_code 2013284 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' 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 Cl 0.51091(2) 0.31217(5) 0.39859(8) 0.04496(12) Uani d . 1 . . Cl N1 0.79005(10) 0.30764(15) 0.1236(2) 0.0438(3) Uani d . 1 . . N C1 0.86375(13) 0.30760(18) 0.0754(3) 0.0455(4) Uani d . 1 . . C S 0.90695(2) 0.47046(5) 0.02443(7) 0.04415(12) Uani d . 1 . . S C2 0.81749(9) 0.55165(16) 0.0712(2) 0.0335(3) Uani d . 1 . . C C3 0.79721(9) 0.69579(15) 0.0596(2) 0.0337(3) Uani d . 1 . . C C4 0.72051(9) 0.73514(16) 0.1035(2) 0.0317(3) Uani d . 1 . . C C5 0.66498(9) 0.63239(18) 0.1604(2) 0.0367(3) Uani d . 1 . . C C6 0.68528(11) 0.48995(19) 0.1721(3) 0.0394(3) Uani d . 1 . . C C7 0.76184(10) 0.44770(16) 0.1244(2) 0.0349(3) Uani d . 1 . . C C8 0.69649(9) 0.88729(17) 0.0880(2) 0.0347(3) Uani d . 1 . . C N2 0.74765(11) 0.98737(16) 0.1322(2) 0.0424(3) Uani d . 1 . . N N3 0.62544(9) 0.91850(17) 0.0301(3) 0.0434(3) Uani d . 1 . . N O1 0.90985(10) 0.92882(19) 0.2589(3) 0.0576(4) Uani d . 1 . . O O2 0.57384(14) 0.20048(17) 0.0155(4) 0.0705(5) Uani d . 1 . . O H1 0.8971(13) 0.227(3) 0.068(3) 0.048(6) Uiso d . 1 . . H H3 0.8363(12) 0.758(3) 0.017(3) 0.047(5) Uiso d . 1 . . H H5 0.6120(14) 0.660(2) 0.192(3) 0.042(5) Uiso d . 1 . . H H6 0.6527(13) 0.420(3) 0.215(3) 0.046(6) Uiso d . 1 . . H H21 0.7921(13) 0.964(2) 0.177(3) 0.037(5) Uiso d . 1 . . H H22 0.7352(15) 1.074(3) 0.120(3) 0.051(6) Uiso d . 1 . . H H31 0.5958(16) 0.855(3) -0.003(4) 0.061(8) Uiso d . 1 . . H H32 0.6107(15) 1.002(3) 0.027(5) 0.052(6) Uiso d . 1 . . H H101 0.938(2) 0.910(4) 0.156(5) 0.078(9) Uiso d . 1 . . H H102 0.929(2) 0.991(5) 0.300(6) 0.093(12) Uiso d . 1 . . H H201 0.558(2) 0.225(4) 0.109(5) 0.067(9) Uiso d . 1 . . H H202 0.5813(16) 0.264(4) -0.053(4) 0.068(9) 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 Cl 0.03552(17) 0.0478(2) 0.0516(2) 0.00226(15) 0.00166(18) 0.0037(2) N1 0.0542(9) 0.0260(6) 0.0511(9) -0.0016(6) -0.0122(7) 0.0014(5) C1 0.0574(10) 0.0296(7) 0.0493(10) 0.0069(7) -0.0104(8) -0.0015(6) S 0.04013(19) 0.03467(18) 0.0576(3) 0.00547(15) 0.00139(19) -0.00148(19) C2 0.0350(6) 0.0282(6) 0.0373(8) -0.0025(5) -0.0036(5) -0.0012(5) C3 0.0331(6) 0.0262(6) 0.0417(9) -0.0038(5) 0.0019(6) -0.0003(5) C4 0.0342(6) 0.0256(6) 0.0351(7) -0.0026(5) -0.0029(6) -0.0008(5) C5 0.0315(7) 0.0359(7) 0.0428(8) -0.0054(6) -0.0010(6) 0.0021(6) C6 0.0386(7) 0.0330(7) 0.0466(9) -0.0115(6) -0.0049(7) 0.0055(7) C7 0.0417(7) 0.0266(6) 0.0363(8) -0.0055(6) -0.0077(6) 0.0018(5) C8 0.0387(7) 0.0299(6) 0.0356(7) 0.0018(6) 0.0044(6) -0.0014(6) N2 0.0472(8) 0.0252(6) 0.0547(9) -0.0017(6) -0.0005(7) -0.0020(6) N3 0.0415(6) 0.0349(6) 0.0540(8) 0.0069(6) -0.0027(7) -0.0026(7) O1 0.0595(9) 0.0531(9) 0.0603(10) -0.0125(7) -0.0017(7) -0.0139(7) O2 0.1033(15) 0.0359(7) 0.0724(12) -0.0017(7) 0.0238(11) -0.0056(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 _geom_angle_publ_flag C1 S C2 88.43(9) y S C2 C3 128.93(12) y S C2 C7 109.79(12) y S C1 N1 117.76(13) y C1 N1 C7 109.34(14) y N1 C7 C2 114.67(15) y N1 C7 C6 125.70(15) y N2 C8 N3 121.80(16) y N2 C8 C4 118.81(15) y N3 C8 C4 119.38(15) y N1 C1 H1 126.2(15) ? S C1 H1 116.0(15) ? C3 C2 C7 121.27(15) ? C2 C3 C4 118.21(13) ? C4 C3 H3 125.3(14) ? C2 C3 H3 116.4(15) ? C3 C4 C5 120.90(14) ? C3 C4 C8 119.51(13) ? C5 C4 C8 119.59(14) ? C4 C5 C6 120.74(15) ? C6 C5 H5 118.3(14) ? C4 C5 H5 120.9(14) ? C5 C6 C7 119.22(15) ? C5 C6 H6 124.2(15) ? C7 C6 H6 116.5(15) ? C2 C7 C6 119.63(14) ? C8 N2 H21 119.5(14) ? C8 N2 H22 119.6(18) ? H21 N2 H22 121(2) ? C8 N3 H31 120(2) ? C8 N3 H32 120.1(18) ? H31 N3 H32 120(3) ? H101 O1 H102 105(4) ? H201 O2 H202 113(4) ? 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 S C1 . 1.7292(19) y S C2 . 1.7283(16) y N1 C1 . 1.297(3) y N1 C7 . 1.393(2) y C1 H1 . 0.95(3) ? C2 C3 . 1.392(2) y C2 C7 . 1.408(2) y C3 C4 . 1.388(2) y C3 H3 . 0.93(2) ? C4 C5 . 1.407(2) y C4 C8 . 1.483(2) y C5 C6 . 1.377(2) y C5 H5 . 0.96(2) ? C6 C7 . 1.399(3) y C6 H6 . 0.91(3) ? C8 N3 . 1.309(2) ? C8 N2 . 1.315(2) ? N2 H21 . 0.85(2) ? N2 H22 . 0.84(3) ? N3 H31 . 0.82(3) ? N3 H32 . 0.82(3) ? O1 H101 . 0.91(4) ? O1 H102 . 0.73(4) ? O2 H201 . 0.77(4) ? O2 H202 . 0.79(4) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N2 H21 O1 . 0.85(2) 2.11(2) 2.950(3) 171(2) N2 H22 N1 1_565 0.84(3) 2.37(3) 3.078(2) 142(2) N3 H31 Cl 2_664 0.81(3) 2.49(3) 3.3023(18) 171(3) N3 H32 O2 1_565 0.82(3) 1.96(3) 2.778(2) 179(4) O1 H101 Cl 4_654 0.91(4) 2.27(3) 3.159(2) 165(3) O1 H102 Cl 3_565 0.73(5) 2.41(4) 3.136(2) 170(3) O2 H201 Cl . 0.77(4) 2.41(4) 3.183(3) 177.4(17) O2 H202 O1 4_644 0.79(3) 2.07(3) 2.859(3) 175(3)