#------------------------------------------------------------------------------ #$Date: 2025-08-23 00:36:08 +0100 (Sat, 23 Aug 2025) $ #$Revision: 301880 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101108.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_8101108 loop_ _publ_author_name 'Ranjbar, M.' 'Aghabozorg, Hossein' 'Moghimill, A.' 'Yanovsky, A.' _publ_section_title ;Crystal structure of 2,6-diaminopyridinum bis(2,6-pyridinedicarboxylato) chromium(III) 2,6-pyridinedicarboxylic acid hemihydrate, C~26~H~18~CrN~6~O~12~ · 0.5H~2~O ; _journal_issue 4 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 626 _journal_page_last 628 _journal_volume 216 _journal_year 2001 _chemical_formula_structural 'C26 H20 Cr N6 O12.50' _chemical_formula_sum 'C26 H20 Cr N6 O12.5' _chemical_formula_weight 668.48 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 103.893(5) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 15.233(4) _cell_length_b 25.208(6) _cell_length_c 14.685(3) _cell_measurement_temperature 110(2) _cell_volume 5474(2) _diffrn_ambient_temperature 110(2) _exptl_crystal_density_diffrn 1.622 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_original_formula_sum 'C26 H20 Cr N6 O12.50' _cod_database_code 8101108 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cr1 Cr 0.07538(2) 0.117979(13) 0.16532(2) 0.01885(8) Uani 1 4 d . . . Cr2 Cr 0.41199(2) 0.902546(13) 0.34322(2) 0.01959(8) Uani 1 4 d . . . O1 O -0.05577(10) 0.11016(6) 0.10719(10) 0.0224(3) Uani 1 4 d . . . O2 O -0.18194(10) 0.15459(6) 0.04004(11) 0.0316(4) Uani 1 4 d . . . O3 O 0.19089(9) 0.15454(6) 0.22416(10) 0.0243(3) Uani 1 4 d . . . O4 O 0.25120(10) 0.23342(7) 0.27526(12) 0.0351(4) Uani 1 4 d . . . O5 O 0.06771(10) 0.08744(6) 0.28952(10) 0.0228(3) Uani 1 4 d . . . O6 O 0.09448(10) 0.01528(6) 0.38104(9) 0.0249(3) Uani 1 4 d . . . O7 O 0.09871(10) 0.11902(6) 0.03786(10) 0.0237(3) Uani 1 4 d . . . O8 O 0.11378(12) 0.06668(6) -0.08023(10) 0.0342(4) Uani 1 4 d . . . O9 O 0.41750(10) 0.93198(6) 0.21678(9) 0.0239(3) Uani 1 4 d . . . O10 O 0.39412(11) 1.00393(6) 0.12546(10) 0.0302(3) Uani 1 4 d . . . O11 O 0.39764(10) 0.90462(6) 0.47369(9) 0.0236(3) Uani 1 4 d . . . O12 O 0.35504(11) 0.95572(6) 0.58025(10) 0.0297(3) Uani 1 4 d . . . O13 O 0.54548(10) 0.89964(6) 0.38608(10) 0.0233(3) Uani 1 4 d . . . O14 O 0.66525(10) 0.84625(6) 0.42862(11) 0.0301(3) Uani 1 4 d . . . O15 O 0.28791(10) 0.87538(6) 0.29415(10) 0.0261(3) Uani 1 4 d . . . O16 O 0.20146(10) 0.80222(7) 0.27558(11) 0.0335(4) Uani 1 4 d . . . O17 O 0.43384(15) 0.91092(7) -0.13980(12) 0.0464(5) Uani 1 4 d . . . O18 O 0.42884(12) 0.93846(7) -0.00032(11) 0.0321(4) Uani 1 4 d . . . O19 O 0.27143(12) 1.15994(6) -0.04854(12) 0.0365(4) Uani 1 4 d . . . O20 O 0.32146(13) 1.09872(7) 0.05894(11) 0.0349(4) Uani 1 4 d . . . O21 O 0.20457(11) -0.15286(6) 0.53273(11) 0.0336(4) Uani 1 4 d . . . O22 O 0.15810(12) -0.08533(7) 0.43849(11) 0.0304(4) Uani 1 4 d . . . O23 O 0.06487(13) 0.08958(7) 0.68090(12) 0.0421(4) Uani 1 4 d . . . O24 O 0.06313(12) 0.07217(7) 0.53318(12) 0.0321(4) Uani 1 4 d . . . O25 O 0.41372(14) 0.86823(7) 0.68663(13) 0.0358(4) Uani 1 4 d . . . N1 N 0.03514(11) 0.19250(6) 0.16079(11) 0.0190(3) Uani 1 4 d . . . N2 N 0.10998(11) 0.04326(6) 0.15231(11) 0.0194(3) Uani 1 4 d . . . N3 N 0.37890(11) 0.97801(7) 0.35380(11) 0.0202(3) Uani 1 4 d . . . N4 N 0.43343(11) 0.82498(7) 0.34968(11) 0.0208(3) Uani 1 4 d . . . N5 N 0.35610(12) 1.03202(7) -0.06877(11) 0.0228(3) Uani 1 4 d . . . N6 N 0.13108(11) -0.02573(7) 0.58036(11) 0.0211(3) Uani 1 4 d . . . N7 N 0.42593(12) 0.76704(8) 0.62836(13) 0.0245(4) Uani 1 4 d . . . N8 N 0.56904(15) 0.80249(9) 0.67679(18) 0.0390(5) Uani 1 4 d . . . N9 N 0.27732(13) 0.74017(8) 0.58065(15) 0.0310(4) Uani 1 4 d . . . N10 N 0.08707(12) 0.21657(7) -0.06090(12) 0.0230(4) Uani 1 4 d . . . N11 N -0.03530(15) 0.16929(9) -0.14528(15) 0.0337(5) Uani 1 4 d . . . N12 N 0.21604(13) 0.25425(9) 0.03062(14) 0.0293(4) Uani 1 4 d . . . C1 C -0.05002(13) 0.20338(8) 0.11627(13) 0.0200(4) Uani 1 4 d . . . C2 C -0.07845(14) 0.25557(8) 0.10446(14) 0.0238(4) Uani 1 4 d . . . C3 C -0.01626(15) 0.29546(9) 0.13840(15) 0.0258(4) Uani 1 4 d . . . C4 C 0.07227(15) 0.28296(9) 0.18349(15) 0.0247(4) Uani 1 4 d . . . C5 C 0.09651(13) 0.23008(8) 0.19351(13) 0.0208(4) Uani 1 4 d . . . C6 C -0.10254(14) 0.15313(8) 0.08407(14) 0.0227(4) Uani 1 4 d . . . C7 C 0.18786(14) 0.20564(9) 0.23555(14) 0.0246(4) Uani 1 4 d . . . C8 C 0.11431(13) 0.01007(8) 0.22467(13) 0.0196(4) Uani 1 4 d . . . C9 C 0.13860(14) -0.04227(8) 0.21713(14) 0.0231(4) Uani 1 4 d . . . C10 C 0.15631(15) -0.05887(8) 0.13270(15) 0.0256(4) Uani 1 4 d . . . C11 C 0.14820(15) -0.02390(8) 0.05757(15) 0.0249(4) Uani 1 4 d . . . C12 C 0.12496(13) 0.02799(8) 0.07068(13) 0.0213(4) Uani 1 4 d . . . C13 C 0.09065(13) 0.03873(8) 0.30639(13) 0.0195(4) Uani 1 4 d . . . C14 C 0.11190(14) 0.07351(8) 0.00130(14) 0.0235(4) Uani 1 4 d . . . C15 C 0.37077(13) 1.00993(8) 0.27954(13) 0.0207(4) Uani 1 4 d . . . C16 C 0.33959(14) 1.06149(8) 0.28278(14) 0.0233(4) Uani 1 4 d . . . C17 C 0.31752(15) 1.07824(9) 0.36505(15) 0.0243(4) Uani 1 4 d . . . C18 C 0.32541(14) 1.04417(8) 0.44119(14) 0.0232(4) Uani 1 4 d . . . C19 C 0.35714(13) 0.99348(8) 0.43274(13) 0.0207(4) Uani 1 4 d . . . C20 C 0.39592(14) 0.98040(8) 0.20013(13) 0.0221(4) Uani 1 4 d . . . C21 C 0.37070(14) 0.94875(8) 0.50338(14) 0.0232(4) Uani 1 4 d . . . C22 C 0.51750(13) 0.80781(8) 0.38553(13) 0.0209(4) Uani 1 4 d . . . C23 C 0.53247(15) 0.75424(9) 0.40531(16) 0.0270(4) Uani 1 4 d . . . C24 C 0.45844(16) 0.72030(9) 0.38718(16) 0.0291(5) Uani 1 4 d . . . C25 C 0.37160(15) 0.73966(9) 0.35212(15) 0.0274(4) Uani 1 4 d . . . C26 C 0.36086(14) 0.79338(8) 0.33368(14) 0.0233(4) Uani 1 4 d . . . C27 C 0.58391(14) 0.85360(8) 0.40241(14) 0.0226(4) Uani 1 4 d . . . C28 C 0.27490(14) 0.82474(9) 0.29796(14) 0.0256(4) Uani 1 4 d . . . C29 C 0.37846(14) 0.99835(8) -0.12978(14) 0.0238(4) Uani 1 4 d . . . C30 C 0.36713(15) 1.01029(9) -0.22434(15) 0.0267(4) Uani 1 4 d . . . C31 C 0.32920(15) 1.05866(9) -0.25705(14) 0.0267(4) Uani 1 4 d . . . C32 C 0.30420(14) 1.09358(9) -0.19516(15) 0.0248(4) Uani 1 4 d . . . C33 C 0.32088(14) 1.07858(8) -0.10115(14) 0.0233(4) Uani 1 4 d . . . C34 C 0.41607(16) 0.94608(9) -0.09090(15) 0.0302(5) Uani 1 4 d . . . C35 C 0.30175(15) 1.11589(9) -0.02870(15) 0.0274(4) Uani 1 4 d . . . C36 C 0.16493(13) -0.07407(8) 0.60267(14) 0.0219(4) Uani 1 4 d . . . C37 C 0.18724(14) -0.09380(8) 0.69392(15) 0.0242(4) Uani 1 4 d . . . C38 C 0.17289(14) -0.06137(9) 0.76517(15) 0.0250(4) Uani 1 4 d . . . C39 C 0.13634(14) -0.01137(9) 0.74325(15) 0.0253(4) Uani 1 4 d . . . C40 C 0.11741(14) 0.00464(8) 0.64998(15) 0.0242(4) Uani 1 4 d . . . C41 C 0.17821(14) -0.10756(8) 0.52224(15) 0.0250(4) Uani 1 4 d . . . C42 C 0.07953(15) 0.05913(9) 0.62328(15) 0.0283(5) Uani 1 4 d . . . C43 C 0.51762(14) 0.75993(9) 0.65023(15) 0.0256(4) Uani 1 4 d . . . C44 C 0.55093(15) 0.70885(9) 0.64437(16) 0.0282(5) Uani 1 4 d . . . C45 C 0.48972(15) 0.66827(9) 0.61616(15) 0.0268(4) Uani 1 4 d . . . C46 C 0.39763(15) 0.67629(9) 0.59277(15) 0.0264(4) Uani 1 4 d . . . C47 C 0.36535(14) 0.72765(8) 0.59911(14) 0.0236(4) Uani 1 4 d . . . C48 C 0.00235(14) 0.21675(9) -0.11716(14) 0.0244(4) Uani 1 4 d . . . C49 C -0.04026(15) 0.26521(9) -0.14062(15) 0.0257(4) Uani 1 4 d . . . C50 C 0.00687(15) 0.31115(9) -0.10864(15) 0.0269(4) Uani 1 4 d . . . C51 C 0.09380(15) 0.31007(9) -0.05343(16) 0.0268(4) Uani 1 4 d . . . C52 C 0.13439(14) 0.26110(8) -0.02779(14) 0.0226(4) Uani 1 4 d . . . H2 H -0.1373(15) 0.2623(9) 0.0747(16) 0.021(6) Uiso 1 4 d . . . H3 H -0.0335(18) 0.3298(11) 0.1292(19) 0.042(8) Uiso 1 4 d . . . H4 H 0.1126(16) 0.3089(10) 0.2066(16) 0.027(6) Uiso 1 4 d . . . H9 H 0.1469(14) -0.0678(9) 0.2684(15) 0.017(5) Uiso 1 4 d . . . H10 H 0.1723(16) -0.0955(10) 0.1208(17) 0.028(6) Uiso 1 4 d . . . H11 H 0.1567(16) -0.0333(10) 0.0009(17) 0.031(7) Uiso 1 4 d . . . H16 H 0.3333(15) 1.0848(9) 0.2284(16) 0.022(6) Uiso 1 4 d . . . H17 H 0.2967(16) 1.1099(10) 0.3700(17) 0.027(6) Uiso 1 4 d . . . H18 H 0.3089(16) 1.0546(9) 0.4926(17) 0.026(6) Uiso 1 4 d . . . H23 H 0.5912(18) 0.7401(11) 0.4289(19) 0.039(7) Uiso 1 4 d . . . H24 H 0.4656(15) 0.6846(9) 0.4007(16) 0.022(6) Uiso 1 4 d . . . H25 H 0.3224(17) 0.7180(11) 0.3454(18) 0.036(7) Uiso 1 4 d . . . H18O H 0.4137(17) 0.9614(11) 0.0256(18) 0.031(7) Uiso 1 4 d . . . H20O H 0.346(2) 1.0671(12) 0.064(2) 0.049(9) Uiso 1 4 d . . . H30 H 0.3848(15) 0.9861(9) -0.2591(16) 0.018(6) Uiso 1 4 d . . . H31 H 0.3172(17) 1.0657(10) -0.3208(18) 0.033(7) Uiso 1 4 d . . . H32 H 0.2792(16) 1.1285(9) -0.2123(16) 0.024(6) Uiso 1 4 d . . . H22O H 0.1397(17) -0.0570(10) 0.4420(17) 0.025(7) Uiso 1 4 d . . . H24O H 0.075(2) 0.0523(11) 0.505(2) 0.040(9) Uiso 1 4 d . . . H37 H 0.2105(15) -0.1279(9) 0.7027(15) 0.021(6) Uiso 1 4 d . . . H38 H 0.1920(16) -0.0728(10) 0.8321(18) 0.030(6) Uiso 1 4 d . . . H39 H 0.1243(19) 0.0109(11) 0.7884(19) 0.047(8) Uiso 1 4 d . . . H7N H 0.4102(19) 0.7950(11) 0.633(2) 0.041(8) Uiso 1 4 d . . . H8A H 0.543(2) 0.8282(12) 0.680(2) 0.047(9) Uiso 1 4 d . . . H8B H 0.6229(19) 0.7980(10) 0.6915(17) 0.030(7) Uiso 1 4 d . . . H9A H 0.2372(17) 0.7149(10) 0.5515(17) 0.031(7) Uiso 1 4 d . . . H9B H 0.2642(18) 0.7708(12) 0.5730(19) 0.038(8) Uiso 1 4 d . . . H44 H 0.6117(19) 0.7020(11) 0.6584(18) 0.040(7) Uiso 1 4 d . . . H45 H 0.5110(16) 0.6356(10) 0.6132(16) 0.028(6) Uiso 1 4 d . . . H46 H 0.3552(15) 0.6479(9) 0.5732(16) 0.022(6) Uiso 1 4 d . . . H10N H 0.1118(17) 0.1894(10) -0.0466(18) 0.030(7) Uiso 1 4 d . . . H11A H -0.087(2) 0.1713(12) -0.183(2) 0.048(9) Uiso 1 4 d . . . H11B H -0.0046(18) 0.1427(11) -0.1362(18) 0.034(8) Uiso 1 4 d . . . H12A H 0.2396(17) 0.2286(11) 0.0230(17) 0.027(7) Uiso 1 4 d . . . H12B H 0.2500(19) 0.2814(12) 0.047(2) 0.045(8) Uiso 1 4 d . . . H49 H -0.0967(19) 0.2639(11) -0.1773(19) 0.042(8) Uiso 1 4 d . . . H50 H -0.0215(15) 0.3433(9) -0.1240(16) 0.023(6) Uiso 1 4 d . . . H51 H 0.1247(18) 0.3392(11) -0.0345(18) 0.035(7) Uiso 1 4 d . . . H25A H 0.417(2) 0.8757(12) 0.736(2) 0.042(9) Uiso 1 4 d . . . H25B H 0.391(2) 0.8913(13) 0.651(2) 0.059(10) Uiso 1 4 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cr1 0.02383(16) 0.01536(15) 0.01668(15) 0.00087(11) 0.00355(12) 0.00183(12) Cr2 0.02447(16) 0.01725(16) 0.01629(15) 0.00156(11) 0.00343(12) 0.00279(12) O1 0.0256(7) 0.0182(7) 0.0225(7) 0.0003(5) 0.0037(5) -0.0001(6) O2 0.0250(8) 0.0260(8) 0.0386(9) 0.0011(7) -0.0027(6) -0.0032(6) O3 0.0254(7) 0.0213(7) 0.0246(7) 0.0005(6) 0.0030(6) 0.0031(6) O4 0.0246(8) 0.0315(9) 0.0442(10) -0.0055(7) -0.0016(7) -0.0011(7) O5 0.0305(8) 0.0183(7) 0.0198(7) 0.0008(5) 0.0064(6) 0.0032(6) O6 0.0326(8) 0.0235(8) 0.0186(7) 0.0036(6) 0.0063(6) 0.0038(6) O7 0.0333(8) 0.0191(7) 0.0190(7) 0.0025(5) 0.0073(6) 0.0026(6) O8 0.0563(11) 0.0290(9) 0.0184(7) -0.0003(6) 0.0113(7) 0.0016(8) O9 0.0332(8) 0.0208(7) 0.0179(6) 0.0011(5) 0.0064(6) 0.0051(6) O10 0.0483(10) 0.0255(8) 0.0182(7) 0.0039(6) 0.0109(6) 0.0092(7) O11 0.0304(8) 0.0221(7) 0.0186(7) 0.0019(5) 0.0064(6) 0.0045(6) O12 0.0452(9) 0.0279(8) 0.0171(7) 0.0013(6) 0.0099(6) 0.0038(7) O13 0.0256(7) 0.0194(7) 0.0238(7) 0.0018(6) 0.0039(6) 0.0014(6) O14 0.0240(7) 0.0250(8) 0.0392(9) 0.0020(7) 0.0039(6) 0.0002(6) O15 0.0251(7) 0.0284(8) 0.0237(7) 0.0030(6) 0.0038(6) 0.0023(6) O16 0.0251(8) 0.0384(9) 0.0336(9) -0.0001(7) 0.0003(6) -0.0043(7) O17 0.0828(14) 0.0288(9) 0.0268(8) -0.0031(7) 0.0116(9) 0.0165(9) O18 0.0526(11) 0.0226(8) 0.0211(7) 0.0002(6) 0.0089(7) 0.0100(7) O19 0.0508(10) 0.0238(8) 0.0383(9) 0.0077(7) 0.0173(8) 0.0112(7) O20 0.0558(11) 0.0265(9) 0.0252(8) 0.0019(7) 0.0152(7) 0.0142(8) O21 0.0442(9) 0.0226(8) 0.0323(8) -0.0009(6) 0.0059(7) 0.0075(7) O22 0.0444(10) 0.0243(9) 0.0225(7) -0.0012(6) 0.0081(7) 0.0076(7) O23 0.0612(12) 0.0281(9) 0.0337(9) -0.0073(7) 0.0049(8) 0.0130(8) O24 0.0460(10) 0.0197(8) 0.0291(8) 0.0003(7) 0.0060(7) 0.0061(7) O25 0.0612(12) 0.0240(9) 0.0198(8) -0.0005(7) 0.0047(8) 0.0116(8) N1 0.0208(8) 0.0183(8) 0.0177(7) -0.0004(6) 0.0043(6) -0.0001(6) N2 0.0218(8) 0.0174(8) 0.0182(7) -0.0001(6) 0.0033(6) 0.0007(6) N3 0.0242(8) 0.0186(8) 0.0168(7) 0.0003(6) 0.0029(6) -0.0001(6) N4 0.0250(8) 0.0203(8) 0.0168(7) 0.0011(6) 0.0047(6) 0.0008(7) N5 0.0276(9) 0.0221(9) 0.0189(8) 0.0022(6) 0.0059(6) 0.0016(7) N6 0.0222(8) 0.0193(8) 0.0215(8) 0.0000(6) 0.0045(6) -0.0003(6) N7 0.0257(9) 0.0183(9) 0.0286(9) -0.0030(7) 0.0045(7) 0.0012(7) N8 0.0234(11) 0.0222(11) 0.0670(16) -0.0093(10) 0.0022(10) 0.0006(8) N9 0.0263(10) 0.0211(10) 0.0415(11) -0.0016(8) 0.0001(8) 0.0008(8) N10 0.0241(9) 0.0173(9) 0.0254(9) 0.0018(7) 0.0015(7) 0.0018(7) N11 0.0314(11) 0.0245(11) 0.0375(11) 0.0073(8) -0.0071(9) -0.0075(9) N12 0.0264(10) 0.0216(10) 0.0362(11) -0.0061(8) 0.0003(8) -0.0009(8) C1 0.0216(9) 0.0198(9) 0.0182(9) 0.0009(7) 0.0037(7) 0.0013(7) C2 0.0251(10) 0.0209(10) 0.0239(10) 0.0004(8) 0.0029(8) 0.0043(8) C3 0.0323(11) 0.0169(10) 0.0271(10) -0.0007(8) 0.0049(8) 0.0027(8) C4 0.0281(11) 0.0191(10) 0.0262(10) -0.0021(8) 0.0049(8) -0.0019(8) C5 0.0212(9) 0.0208(10) 0.0201(9) -0.0013(7) 0.0042(7) -0.0010(7) C6 0.0259(10) 0.0201(10) 0.0221(9) 0.0022(7) 0.0056(8) -0.0009(8) C7 0.0229(10) 0.0264(11) 0.0232(10) -0.0012(8) 0.0030(8) 0.0018(8) C8 0.0218(9) 0.0190(9) 0.0173(9) 0.0003(7) 0.0031(7) -0.0003(7) C9 0.0265(10) 0.0196(10) 0.0227(10) 0.0021(8) 0.0049(8) -0.0012(8) C10 0.0318(11) 0.0184(10) 0.0260(10) -0.0013(8) 0.0058(8) 0.0006(8) C11 0.0329(11) 0.0215(10) 0.0206(9) -0.0037(8) 0.0070(8) 0.0002(8) C12 0.0250(10) 0.0213(10) 0.0170(9) -0.0005(7) 0.0041(7) -0.0012(8) C13 0.0195(9) 0.0187(9) 0.0197(9) -0.0016(7) 0.0034(7) 0.0005(7) C14 0.0279(10) 0.0214(10) 0.0211(9) 0.0025(8) 0.0054(8) 0.0004(8) C15 0.0234(9) 0.0199(9) 0.0183(9) 0.0011(7) 0.0039(7) 0.0013(8) C16 0.0283(10) 0.0180(10) 0.0226(10) 0.0001(8) 0.0039(8) -0.0012(8) C17 0.0291(11) 0.0189(10) 0.0238(10) -0.0002(8) 0.0042(8) 0.0024(8) C18 0.0264(10) 0.0255(11) 0.0180(9) -0.0038(8) 0.0060(8) 0.0002(8) C19 0.0229(9) 0.0208(10) 0.0166(8) 0.0007(7) 0.0016(7) 0.0007(8) C20 0.0247(10) 0.0223(10) 0.0184(9) 0.0020(7) 0.0039(7) 0.0034(8) C21 0.0260(10) 0.0240(10) 0.0186(9) 0.0011(8) 0.0033(7) 0.0005(8) C22 0.0245(10) 0.0188(10) 0.0185(9) 0.0012(7) 0.0034(7) 0.0037(8) C23 0.0268(11) 0.0218(11) 0.0310(11) 0.0039(8) 0.0046(9) 0.0028(8) C24 0.0370(12) 0.0186(11) 0.0297(11) 0.0019(9) 0.0040(9) -0.0002(9) C25 0.0306(11) 0.0244(11) 0.0251(10) 0.0011(8) 0.0029(8) -0.0059(9) C26 0.0262(10) 0.0240(10) 0.0187(9) -0.0003(8) 0.0036(7) -0.0009(8) C27 0.0262(10) 0.0215(10) 0.0199(9) 0.0015(7) 0.0052(7) 0.0007(8) C28 0.0275(10) 0.0303(11) 0.0175(9) 0.0022(8) 0.0023(8) 0.0012(9) C29 0.0292(10) 0.0223(10) 0.0197(9) -0.0018(8) 0.0056(8) -0.0010(8) C30 0.0332(11) 0.0276(11) 0.0200(10) -0.0015(8) 0.0077(8) -0.0027(9) C31 0.0289(11) 0.0330(12) 0.0173(9) 0.0047(8) 0.0034(8) -0.0060(9) C32 0.0241(10) 0.0262(11) 0.0236(10) 0.0050(8) 0.0048(8) -0.0023(8) C33 0.0243(10) 0.0218(10) 0.0247(10) 0.0025(8) 0.0080(8) 0.0007(8) C34 0.0403(13) 0.0272(11) 0.0226(10) -0.0033(8) 0.0065(9) 0.0031(9) C35 0.0329(11) 0.0244(11) 0.0273(11) 0.0027(8) 0.0118(9) 0.0043(9) C36 0.0229(9) 0.0185(9) 0.0248(10) 0.0009(8) 0.0069(8) -0.0009(8) C37 0.0278(10) 0.0187(10) 0.0260(10) 0.0025(8) 0.0062(8) 0.0004(8) C38 0.0263(10) 0.0271(11) 0.0217(10) 0.0033(8) 0.0060(8) -0.0043(8) C39 0.0253(10) 0.0281(11) 0.0235(10) -0.0041(8) 0.0080(8) -0.0021(8) C40 0.0232(10) 0.0223(10) 0.0264(10) -0.0006(8) 0.0045(8) -0.0011(8) C41 0.0275(10) 0.0225(10) 0.0247(10) 0.0011(8) 0.0058(8) 0.0018(8) C42 0.0332(11) 0.0214(11) 0.0282(11) -0.0016(8) 0.0034(9) 0.0028(9) C43 0.0240(10) 0.0228(11) 0.0288(11) -0.0013(8) 0.0037(8) 0.0004(8) C44 0.0250(11) 0.0253(11) 0.0322(11) -0.0038(9) 0.0029(9) 0.0019(9) C45 0.0334(11) 0.0173(10) 0.0280(11) -0.0028(8) 0.0040(9) 0.0032(9) C46 0.0292(11) 0.0195(10) 0.0278(10) 0.0011(8) 0.0012(8) 0.0000(8) C47 0.0274(10) 0.0203(10) 0.0217(9) 0.0001(8) 0.0035(8) -0.0008(8) C48 0.0248(10) 0.0252(11) 0.0224(9) 0.0040(8) 0.0042(8) -0.0028(8) C49 0.0249(10) 0.0263(11) 0.0245(10) 0.0055(8) 0.0031(8) 0.0010(8) C50 0.0339(11) 0.0212(11) 0.0280(11) 0.0072(8) 0.0118(9) 0.0068(9) C51 0.0330(11) 0.0189(10) 0.0302(11) -0.0004(8) 0.0109(9) -0.0022(9) C52 0.0242(10) 0.0211(10) 0.0238(10) -0.0017(8) 0.0080(8) -0.0004(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cr1 N1 1.9723(17) . ? Cr1 N2 1.9775(17) . ? Cr1 O1 1.9849(15) . ? Cr1 O7 1.9874(15) . ? Cr1 O3 1.9904(15) . ? Cr1 O5 2.0088(14) . ? Cr2 O15 1.9766(15) . ? Cr2 O13 1.9804(15) . ? Cr2 O11 1.9806(14) . ? Cr2 N4 1.9810(18) . ? Cr2 N3 1.9836(17) . ? Cr2 O9 2.0198(14) . ? O1 C6 1.296(2) . ? O2 C6 1.228(2) . ? O3 C7 1.301(3) . ? O4 C7 1.221(3) . ? O5 C13 1.284(2) . ? O6 C13 1.235(2) . ? O7 C14 1.302(2) . ? O8 C14 1.217(2) . ? O9 C20 1.272(2) . ? O10 C20 1.241(2) . ? O11 C21 1.297(2) . ? O12 C21 1.221(2) . ? O13 C27 1.296(2) . ? O14 C27 1.220(2) . ? O15 C28 1.295(3) . ? O16 C28 1.227(3) . ? O17 C34 1.212(3) . ? O18 C34 1.312(3) . ? O19 C35 1.211(3) . ? O20 C35 1.322(3) . ? O21 C41 1.208(3) . ? O22 C41 1.319(3) . ? O23 C42 1.202(3) . ? O24 C42 1.328(3) . ? N1 C1 1.333(2) . ? N1 C5 1.336(2) . ? N2 C12 1.330(2) . ? N2 C8 1.342(2) . ? N3 C15 1.337(2) . ? N3 C19 1.338(2) . ? N4 C22 1.334(3) . ? N4 C26 1.337(3) . ? N5 C33 1.330(3) . ? N5 C29 1.336(3) . ? N6 C40 1.333(3) . ? N6 C36 1.333(3) . ? N7 C47 1.353(3) . ? N7 C43 1.368(3) . ? N8 C43 1.330(3) . ? N9 C47 1.340(3) . ? N10 C48 1.355(3) . ? N10 C52 1.359(3) . ? N11 C48 1.348(3) . ? N12 C52 1.342(3) . ? C1 C2 1.383(3) . ? C1 C6 1.512(3) . ? C2 C3 1.389(3) . ? C3 C4 1.388(3) . ? C4 C5 1.382(3) . ? C5 C7 1.511(3) . ? C8 C9 1.382(3) . ? C8 C13 1.516(3) . ? C9 C10 1.395(3) . ? C10 C11 1.394(3) . ? C11 C12 1.380(3) . ? C12 C14 1.516(3) . ? C15 C16 1.388(3) . ? C15 C20 1.508(3) . ? C16 C17 1.395(3) . ? C17 C18 1.392(3) . ? C18 C19 1.382(3) . ? C19 C21 1.512(3) . ? C22 C23 1.388(3) . ? C22 C27 1.515(3) . ? C23 C24 1.389(3) . ? C24 C25 1.388(3) . ? C25 C26 1.383(3) . ? C26 C28 1.512(3) . ? C29 C30 1.390(3) . ? C29 C34 1.494(3) . ? C30 C31 1.385(3) . ? C31 C32 1.383(3) . ? C32 C33 1.395(3) . ? C33 C35 1.500(3) . ? C36 C37 1.393(3) . ? C36 C41 1.504(3) . ? C37 C38 1.386(3) . ? C38 C39 1.384(3) . ? C39 C40 1.390(3) . ? C40 C42 1.505(3) . ? C43 C44 1.394(3) . ? C44 C45 1.379(3) . ? C45 C46 1.377(3) . ? C46 C47 1.396(3) . ? C48 C49 1.388(3) . ? C49 C50 1.384(3) . ? C50 C51 1.377(3) . ? C51 C52 1.392(3) . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139206432