#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/32/2013207.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_2013207 loop_ _publ_author_name 'F\'abry, Jan' 'Krupkov\'a, Radmila' 'C\'isa\2\s(I) _[local]_cod_data_source_file sk1608.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'C 2/c' _cod_database_code 2013207 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' '-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 P1 0.788396(15) 0.72685(4) 0.14130(3) 0.03634(14) Uani d . 0.50 . . P S1 0.788396(15) 0.72685(4) 0.14130(3) 0.03634(14) Uani d PT 0.50 . . S O1 0.84180(4) 0.72473(13) 0.18577(9) 0.0512(3) Uani d . 1 . . O H1O 0.8701 0.7480 0.1423 0.061 Uiso d R 0.50 . . H O2 0.77983(5) 0.63771(11) 0.06363(9) 0.0510(3) Uani d . 1 . . O O3 0.77836(6) 0.84127(11) 0.09330(11) 0.0611(4) Uani d . 1 . . O H3O 0.7495 0.8510 0.0183 0.073 Uiso d R 1 . . H O4 0.76006(5) 0.70756(14) 0.21609(10) 0.0590(4) Uani d . 1 . . O P2 0.955566(14) 0.76511(4) 0.11642(3) 0.03452(13) Uani d . 0.50 . . P S2 0.955566(14) 0.76511(4) 0.11642(3) 0.03452(13) Uani d PT 0.50 . . S O5 0.90187(4) 0.77781(13) 0.07714(9) 0.0514(3) Uani d . 1 . . O H5O 0.8770 0.7576 0.1264 0.062 Uiso d R 0.50 . . H O6 0.96063(5) 0.67043(10) 0.19045(9) 0.0471(3) Uani d . 1 . . O H6O 1.0000 0.6718 0.2500 0.057 Uiso d SR 1 . . H O7 0.97263(5) 0.87372(11) 0.16893(9) 0.0528(3) Uani d . 1 . . O H7O 1.0000 0.8668 0.2500 0.063 Uiso d SR 1 . . H O8 0.98127(6) 0.74207(14) 0.03844(11) 0.0617(4) Uani d . 1 . . O N1 0.62202(5) 0.46714(11) 0.66987(9) 0.0333(3) Uani d . 1 . . N C1 0.59295(6) 0.35941(14) 0.65326(13) 0.0431(4) Uani d . 1 . . C H1A 0.5842 0.3466 0.5845 0.052 Uiso calc RT 1 . . H H1B 0.6135 0.2973 0.6806 0.052 Uiso calc RT 1 . . H C2 0.63844(7) 0.48972(16) 0.77639(12) 0.0448(4) Uani d . 1 . . C H2A 0.6575 0.5585 0.7839 0.054 Uiso calc RT 1 . . H H2B 0.6100 0.5027 0.8046 0.054 Uiso calc RT 1 . . H C3 0.59162(6) 0.56803(14) 0.62977(13) 0.0423(4) Uani d . 1 . . C H3A 0.5644 0.5742 0.6629 0.051 Uiso calc RT 1 . . H H3B 0.6111 0.6355 0.6441 0.051 Uiso calc RT 1 . . H C4 0.66512(6) 0.45188(15) 0.62014(13) 0.0407(4) Uani d . 1 . . C H4A 0.6841 0.3884 0.6494 0.049 Uiso calc RT 1 . . H H4B 0.6531 0.4331 0.5532 0.049 Uiso calc RT 1 . . H C5 0.54729(8) 0.35759(19) 0.69520(18) 0.0618(6) Uani d . 1 . . C H5A 0.5554 0.3696 0.7634 0.093 Uiso calc RT 1 . . H H5B 0.5316 0.2858 0.6826 0.093 Uiso calc RT 1 . . H H5C 0.5258 0.4162 0.6663 0.093 Uiso calc RT 1 . . H C6 0.66807(9) 0.3972(2) 0.83225(15) 0.0640(6) Uani d . 1 . . C H6A 0.6486 0.3305 0.8310 0.096 Uiso calc RT 1 . . H H6B 0.6787 0.4209 0.8976 0.096 Uiso calc RT 1 . . H H6C 0.6958 0.3812 0.8036 0.096 Uiso calc RT 1 . . H C7 0.57227(8) 0.5645(2) 0.52305(16) 0.0639(6) Uani d . 1 . . C H7A 0.5988 0.5648 0.4891 0.096 Uiso calc RT 1 . . H H7B 0.5522 0.6292 0.5047 0.096 Uiso calc RT 1 . . H H7C 0.5535 0.4972 0.5075 0.096 Uiso calc RT 1 . . H C8 0.69790(7) 0.55294(19) 0.62406(18) 0.0596(5) Uani d . 1 . . C H8A 0.6806 0.6137 0.5882 0.089 Uiso calc RT 1 . . H H8B 0.7257 0.5338 0.5967 0.089 Uiso calc RT 1 . . H H8C 0.7083 0.5757 0.6898 0.089 Uiso calc RT 1 . . H N2 0.87497(5) 0.54033(11) 0.43096(9) 0.0347(3) Uani d . 1 . . N C9 0.84074(6) 0.63965(14) 0.42113(13) 0.0417(4) Uani d . 1 . . C H9A 0.8278 0.6512 0.3534 0.050 Uiso calc RT 1 . . H H9B 0.8591 0.7064 0.4446 0.050 Uiso calc RT 1 . . H C10 0.89679(7) 0.51758(17) 0.53560(13) 0.0499(5) Uani d . 1 . . C H10A 0.8711 0.4930 0.5682 0.060 Uiso calc RT 1 . . H H10B 0.9197 0.4559 0.5383 0.060 Uiso calc RT 1 . . H C11 0.84855(7) 0.43328(15) 0.39276(14) 0.0466(4) Uani d . 1 . . C H11A 0.8713 0.3711 0.4036 0.056 Uiso calc RT 1 . . H H11B 0.8234 0.4184 0.4297 0.056 Uiso calc RT 1 . . H C12 0.91399(6) 0.57015(15) 0.37404(13) 0.0405(4) Uani d . 1 . . C H12A 0.8985 0.5897 0.3090 0.049 Uiso calc RT 1 . . H H12B 0.9311 0.6364 0.4026 0.049 Uiso calc RT 1 . . H C13 0.79871(8) 0.6284(2) 0.47399(19) 0.0649(6) Uani d . 1 . . C H13A 0.7795 0.5641 0.4499 0.097 Uiso calc RT 1 . . H H13B 0.7791 0.6951 0.4640 0.097 Uiso calc RT 1 . . H H13C 0.8110 0.6188 0.5415 0.097 Uiso calc RT 1 . . H C14 0.92234(9) 0.6160(2) 0.58990(15) 0.0678(6) Uani d . 1 . . C H14A 0.9478 0.6415 0.5584 0.102 Uiso calc RT 1 . . H H14B 0.9359 0.5932 0.6544 0.102 Uiso calc RT 1 . . H H14C 0.8996 0.6761 0.5915 0.102 Uiso calc RT 1 . . H C15 0.82562(9) 0.4356(2) 0.28745(17) 0.0667(6) Uani d . 1 . . C H15A 0.8037 0.4982 0.2752 0.100 Uiso calc RT 1 . . H H15B 0.8081 0.3667 0.2707 0.100 Uiso calc RT 1 . . H H15C 0.8504 0.4432 0.2495 0.100 Uiso calc RT 1 . . H C16 0.95046(8) 0.47772(19) 0.36924(16) 0.0572(5) Uani d . 1 . . C H16A 0.9636 0.4521 0.4331 0.086 Uiso calc RT 1 . . H H16B 0.9761 0.5063 0.3397 0.086 Uiso calc RT 1 . . H H16C 0.9348 0.4161 0.3319 0.086 Uiso calc RT 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 P1 0.0330(2) 0.0390(2) 0.0353(2) -0.00173(15) 0.00178(16) -0.00125(16) S1 0.0330(2) 0.0390(2) 0.0353(2) -0.00173(15) 0.00178(16) -0.00125(16) O1 0.0342(6) 0.0718(9) 0.0446(7) -0.0047(6) -0.0001(5) 0.0162(6) O2 0.0664(9) 0.0395(7) 0.0433(7) 0.0082(6) 0.0007(6) -0.0043(5) O3 0.0688(9) 0.0389(7) 0.0625(9) -0.0007(6) -0.0211(7) -0.0032(6) O4 0.0466(8) 0.0821(10) 0.0514(8) -0.0092(7) 0.0172(6) -0.0086(7) P2 0.0320(2) 0.0391(2) 0.0309(2) -0.00340(15) 0.00188(15) 0.00306(15) S2 0.0320(2) 0.0391(2) 0.0309(2) -0.00340(15) 0.00188(15) 0.00306(15) O5 0.0344(6) 0.0741(9) 0.0426(7) -0.0017(6) -0.0009(5) 0.0183(6) O6 0.0465(7) 0.0431(7) 0.0456(7) -0.0093(5) -0.0072(5) 0.0104(5) O7 0.0656(9) 0.0377(7) 0.0476(7) -0.0056(6) -0.0087(6) 0.0032(5) O8 0.0580(9) 0.0823(11) 0.0485(8) 0.0079(7) 0.0196(7) -0.0010(7) N1 0.0331(7) 0.0320(6) 0.0359(7) 0.0034(5) 0.0089(5) -0.0056(5) C1 0.0455(9) 0.0345(8) 0.0498(10) -0.0032(7) 0.0099(7) -0.0100(7) C2 0.0475(10) 0.0508(10) 0.0366(8) -0.0040(8) 0.0089(7) -0.0115(7) C3 0.0370(8) 0.0358(8) 0.0553(10) 0.0090(7) 0.0121(7) -0.0027(7) C4 0.0371(8) 0.0445(9) 0.0434(9) 0.0112(7) 0.0151(7) -0.0019(7) C5 0.0499(11) 0.0556(12) 0.0840(15) -0.0133(9) 0.0230(10) -0.0069(11) C6 0.0653(13) 0.0824(16) 0.0417(10) 0.0066(12) 0.0029(9) 0.0051(10) C7 0.0584(13) 0.0676(14) 0.0614(13) 0.0224(10) 0.0000(10) 0.0074(11) C8 0.0426(10) 0.0591(12) 0.0818(15) 0.0003(9) 0.0241(10) 0.0024(11) N2 0.0382(7) 0.0315(7) 0.0360(7) 0.0033(5) 0.0106(5) 0.0072(5) C9 0.0419(9) 0.0341(8) 0.0500(9) 0.0083(7) 0.0105(7) 0.0083(7) C10 0.0614(11) 0.0530(11) 0.0361(9) 0.0175(9) 0.0111(8) 0.0125(8) C11 0.0487(10) 0.0340(8) 0.0607(11) -0.0041(7) 0.0195(8) 0.0015(8) C12 0.0409(9) 0.0419(9) 0.0413(9) -0.0013(7) 0.0144(7) 0.0076(7) C13 0.0534(12) 0.0591(13) 0.0889(16) 0.0146(10) 0.0306(11) 0.0077(11) C14 0.0714(14) 0.0811(16) 0.0454(11) 0.0183(12) -0.0033(10) -0.0073(11) C15 0.0639(14) 0.0629(14) 0.0686(14) -0.0144(11) -0.0001(11) -0.0108(11) C16 0.0495(11) 0.0641(13) 0.0629(12) 0.0119(9) 0.0233(9) 0.0105(10) 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 P1 O4 . 1.4559(14) yes P1 O2 . 1.5123(13) yes P1 O1 . 1.5145(12) yes P1 O3 . 1.5210(14) yes P2 O8 . 1.4528(14) yes P2 O5 . 1.5140(12) yes P2 O7 . 1.5201(13) yes P2 O6 . 1.5247(12) yes N1 C1 . 1.511(2) no N1 C2 . 1.516(2) no N1 C3 . 1.518(2) no N1 C4 . 1.5198(19) no C1 C5 . 1.510(3) no C2 C6 . 1.509(3) no C3 C7 . 1.508(3) no C4 C8 . 1.507(3) no N2 C9 . 1.511(2) no N2 C10 . 1.518(2) no N2 C12 . 1.518(2) no N2 C11 . 1.519(2) no C9 C13 . 1.516(3) no C10 C14 . 1.505(3) no C11 C15 . 1.510(3) no C12 C16 . 1.511(3) no C1 H1A . 0.9700 no C1 H1B . 0.9700 no C2 H2A . 0.9700 no C2 H2B . 0.9700 no C3 H3A . 0.9700 no C3 H3B . 0.9700 no C4 H4A . 0.9700 no C4 H4B . 0.9700 no C5 H5A . 0.9600 no C5 H5B . 0.9600 no C5 H5C . 0.9600 no C6 H6A . 0.9600 no C6 H6B . 0.9600 no C6 H6C . 0.9600 no C7 H7A . 0.9600 no C7 H7B . 0.9600 no C7 H7C . 0.9600 no C8 H8A . 0.9600 no C8 H8B . 0.9600 no C8 H8C . 0.9600 no C9 H9A . 0.9700 no C9 H9B . 0.9700 no C10 H10A . 0.9700 no C10 H10B . 0.9700 no C11 H11A . 0.9700 no C11 H11B . 0.9700 no C12 H12A . 0.9700 no C12 H12B . 0.9700 no C13 H13A . 0.9600 no C13 H13B . 0.9600 no C13 H13C . 0.9600 no C14 H14A . 0.9600 no C14 H14B . 0.9600 no C14 H14C . 0.9600 no C15 H15A . 0.9600 no C15 H15B . 0.9600 no C15 H15C . 0.9600 no C16 H16A . 0.9600 no C16 H16B . 0.9600 no C16 H16C . 0.9600 no 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' H H 0.0000 0.0000 '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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' 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 O4 P1 O2 112.59(9) yes O4 P1 O1 109.16(8) yes O2 P1 O1 107.55(8) yes O4 P1 O3 112.57(10) yes O2 P1 O3 107.99(7) yes O1 P1 O3 106.69(8) yes O8 P2 O5 109.97(8) yes O8 P2 O7 112.02(9) yes O5 P2 O7 107.26(8) yes O8 P2 O6 112.80(9) yes O5 P2 O6 106.54(7) yes O7 P2 O6 107.96(7) yes C1 N1 C2 111.08(13) no C1 N1 C3 111.06(13) no C2 N1 C3 106.15(12) no C1 N1 C4 106.29(12) no C2 N1 C4 111.15(13) no C3 N1 C4 111.20(13) no C5 C1 N1 115.11(14) no C6 C2 N1 115.35(15) no C7 C3 N1 115.17(14) no C8 C4 N1 114.95(14) no C9 N2 C10 111.28(13) no C9 N2 C12 106.20(12) no C10 N2 C12 111.06(13) no C9 N2 C11 111.07(13) no C10 N2 C11 106.26(13) no C12 N2 C11 111.04(13) no N2 C9 C13 115.22(14) no C14 C10 N2 115.33(16) no C15 C11 N2 115.24(15) no C16 C12 N2 114.65(14) no P1 O1 H1O 121 no P1 O1 H5O 119 no P1 O3 H3O 121 no P2 O5 H1O 116 no P2 O5 H5O 117 no P2 O6 H6O 114 no P2 O7 H7O 118 no C5 C1 H1A 109 no N1 C1 H1A 109 no C5 C1 H1B 109 no N1 C1 H1B 109 no H1A C1 H1B 108 no C6 C2 H2A 108 no N1 C2 H2A 108 no C6 C2 H2B 108 no N1 C2 H2B 108 no H2A C2 H2B 108 no C7 C3 H3A 109 no N1 C3 H3A 109 no C7 C3 H3B 109 no N1 C3 H3B 109 no H3A C3 H3B 108 no C8 C4 H4A 109 no N1 C4 H4A 109 no C8 C4 H4B 109 no N1 C4 H4B 109 no H4A C4 H4B 108 no C1 C5 H5A 110 no C1 C5 H5B 110 no H5A C5 H5B 110 no C1 C5 H5C 110 no H5A C5 H5C 110 no H5B C5 H5C 110 no C2 C6 H6A 110 no C2 C6 H6B 110 no H6A C6 H6B 110 no C2 C6 H6C 110 no H6A C6 H6C 110 no H6B C6 H6C 110 no C3 C7 H7A 110 no C3 C7 H7B 110 no H7A C7 H7B 110 no C3 C7 H7C 110 no H7A C7 H7C 110 no H7B C7 H7C 110 no C4 C8 H8A 110 no C4 C8 H8B 110 no H8A C8 H8B 110 no C4 C8 H8C 110 no H8A C8 H8C 110 no H8B C8 H8C 110 no N2 C9 H9A 109 no C13 C9 H9A 109 no N2 C9 H9B 109 no C13 C9 H9B 109 no H9A C9 H9B 108 no C14 C10 H10A 108 no N2 C10 H10A 108 no C14 C10 H10B 108 no N2 C10 H10B 108 no H10A C10 H10B 108 no C15 C11 H11A 109 no N2 C11 H11A 109 no C15 C11 H11B 109 no N2 C11 H11B 109 no H11A C11 H11B 108 no C16 C12 H12A 108.6 no N2 C12 H12A 108.6 no C16 C12 H12B 108.6 no N2 C12 H12B 108.6 no H12A C12 H12B 107.6 no C9 C13 H13A 110 no C9 C13 H13B 110 no H13A C13 H13B 110 no C9 C13 H13C 110 no H13A C13 H13C 110 no H13B C13 H13C 110 no C10 C14 H14A 110 no C10 C14 H14B 110 no H14A C14 H14B 110 no C10 C14 H14C 110 no H14A C14 H14C 110 no H14B C14 H14C 110 no C11 C15 H15A 110 no C11 C15 H15B 110 no H15A C15 H15B 110 no C11 C15 H15C 110 no H15A C15 H15C 110 no H15B C15 H15C 110 no C12 C16 H16A 110 no C12 C16 H16B 110 no H16A C16 H16B 110 no C12 C16 H16C 110 no H16A C16 H16C 110 no H16B C16 H16C 110 no 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 _geom_hbond_publ_flag O3 H3O O2 7_665 1.22 1.30 2.5125(18) 178 yes O1 H1O O5 1_555 1.13 1.44 2.5636(19) 174 yes O5 H5O O1 1_555 1.10 1.46 2.5636(19) 175 yes O6 H6O O6 2_755 1.26 1.26 2.518(2) 179 yes O7 H7O O7 2_755 1.26 1.26 2.513(2) 173 yes C1 H1A O5 4_645 0.97 2.53 3.431(2) 155 yes C1 H1A O8 4_645 0.97 2.60 3.397(2) 140 no C2 H2A O1 7_666 0.97 2.61 3.459(2) 147 no C2 H2A O3 7_666 0.97 2.55 3.358(2) 140 yes C2 H2B O7 7_666 0.97 2.83 3.722(2) 154 no C3 H3A O7 8_466 0.97 2.67 3.555(2) 152 no C3 H3A O7 7_666 0.97 2.84 3.710(2) 150 no C4 H4A O4 6_566 0.97 2.45 3.344(2) 154 yes C4 H4B O5 4_645 0.97 2.85 3.694(2) 146 no C5 H5C O7 8_466 0.96 2.91 3.796(3) 154 no C6 H6C O4 6_566 0.96 2.60 3.536(3) 166 no C7 H7B O8 8_466 0.96 2.62 3.472(3) 148 no C8 H8B O2 6_566 0.96 2.63 3.446(3) 143 no C8 H8C O4 7_666 0.96 2.96 3.687(3) 134 no C9 H9A O1 1_555 0.97 2.63 3.486(2) 148 no C9 H9A O4 1_555 0.97 2.54 3.428(2) 152 yes C10 H10A O2 6_566 0.97 2.99 3.850(3) 149 no C10 H10B O5 6_566 0.97 2.89 3.553(2) 127 no C10 H10B O6 6_566 0.97 2.70 3.396(2) 129 no C11 H11B O2 6_566 0.97 2.53 3.467(2) 163 yes C12 H12A O1 1_555 0.97 2.67 3.544(2) 151 no C12 H12A O6 1_555 0.97 2.81 3.339(2) 116 no C12 H12B O8 2_755 0.97 2.75 3.604(2) 148 no C13 H13A O2 6_566 0.96 2.88 3.480(3) 121 no C14 H14A O8 2_755 0.96 2.88 3.833(3) 174 no C15 H15A O4 1_555 0.96 2.83 3.760(3) 164 no C15 H15B O4 4_645 0.96 2.72 3.615(3) 155 no C16 H16B O6 2_755 0.96 2.72 3.600(3) 152 no C16 H16B O6 1_555 0.96 2.85 3.462(2) 123 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 C1 N1 C2 C6 57.0(2) no C1 N1 C3 C7 -60.5(2) no C1 N1 C4 C8 177.25(16) no C2 N1 C3 C7 178.64(17) no C2 N1 C4 C8 -61.8(2) no C2 N1 C1 C5 60.4(2) no C3 N1 C4 C8 56.27(19) no C3 N1 C1 C5 -57.5(2) no C3 N1 C2 C6 177.85(16) no C4 N1 C1 C5 -178.61(16) no C4 N1 C2 C6 -61.1(2) no C4 N1 C3 C7 57.6(2) no C9 N2 C10 C14 -55.3(2) no C9 N2 C11 C15 61.3(2) no C9 N2 C12 C16 -176.18(16) no C10 N2 C11 C15 -177.53(17) no C10 N2 C12 C16 62.7(2) no C10 N2 C9 C13 -58.4(2) no C11 N2 C12 C16 -55.3(2) no C11 N2 C9 C13 59.8(2) no C11 N2 C10 C14 -176.37(16) no C12 N2 C9 C13 -179.37(17) no C12 N2 C10 C14 62.8(2) no C12 N2 C11 C15 -56.6(2) no