#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/00/01/5000129.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_5000129 _chemical_formula_sum 'C27 H32 I N3 O4' _[local]_cod_chemical_formula_sum_orig 'C27 H32 I1 N3 O4' _symmetry_cell_setting monoclinic _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z _cell_length_a 14.21(2) _cell_length_b 7.65(1) _cell_length_c 13.24(2) _cell_angle_alpha 90 _cell_angle_beta 115.53(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 I 1.40 N 0.68 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.32950 0.52560 0.35890 C2 C 0.36680 0.38740 0.18340 C3 C 0.26820 0.38430 0.18320 C4 C 0.24780 0.45080 0.26780 N1 N 0.33800 0.58800 0.45810 C5 C 0.44210 0.63210 0.52070 C6 C 0.42800 0.51550 0.36000 C7 C 0.49960 0.58650 0.46500 C8 C 0.44920 0.46390 0.27380 C9 C 0.55700 0.48510 0.28590 C10 C 0.61980 0.61690 0.37760 C11 C 0.61240 0.59460 0.49000 N2 N 0.73400 0.60540 0.39530 C12 C 0.79820 0.74250 0.47190 C13 C 0.74240 0.61890 0.28740 C14 C 0.69670 0.45510 0.21910 C15 C 0.59260 0.41010 0.21800 C16 C 0.68090 0.49390 0.09770 O1 O 0.67100 0.64000 0.06320 N3 N 0.67840 0.35280 0.03480 C17 C 0.68530 0.16610 0.06350 C18 C 0.78120 0.07720 0.08090 C19 C 0.66450 0.39310 -0.08120 C20 C 0.55190 0.41820 -0.14870 H1 H 0.37390 0.34750 0.11350 H2 H 0.21670 0.29470 0.12050 H3 H 0.17610 0.47120 0.26340 H4 H 0.28790 0.63060 0.46900 H5 H 0.45390 0.69040 0.58460 H6 H 0.64420 0.52520 0.51840 H7 H 0.64030 0.66750 0.53080 H8 H 0.59800 0.73380 0.34440 H9 H 0.75610 0.51920 0.43870 H10 H 0.80750 0.63180 0.30360 H11 H 0.71090 0.72160 0.24650 H12 H 0.73330 0.38720 0.22990 H13 H 0.54680 0.32410 0.15450 H14 H 0.61820 0.06690 0.02730 H15 H 0.66680 0.14200 0.11410 H16 H 0.77640 -0.05590 0.09240 H17? H 0.81630 0.12760 0.00670 H18 H 0.87540 0.13900 0.12430 H19 H 0.70460 0.48580 -0.09260 H20 H 0.69200 0.34710 -0.12880 H21 H 0.52670 0.52490 -0.12860 H22 H 0.53580 0.45800 -0.22360 H23 H 0.55100 0.33280 -0.18250 H24 H 0.85800 0.77080 0.44920 H25 H 0.76620 0.82580 0.45140 H26 H 0.78470 0.74030 0.53330 I1 I 0.11130 1.00000 0.20950 C21 C 0.04240 0.76560 0.22400 C22 C 0.05040 0.71150 0.32670 C23 C 0.01200 0.54790 0.33540 C24 C -0.03500 0.44390 0.24110 C25 C -0.04230 0.50140 0.14110 C26 C -0.00400 0.66460 0.13160 C27 C 0.09520 0.82910 0.43060 O2 O 0.18850 0.79890 0.49380 O3 O 0.03870 0.93350 0.44430 H27 H 0.01150 0.49350 0.40760 H28 H -0.04310 0.33390 0.27480 H29 H -0.06360 0.45790 0.08370 H30 H 0.01130 0.66370 0.08050 H31? H 0.17540 0.76800 0.54980 _cod_database_code 5000129