#------------------------------------------------------------------------------ #$Date: 2013-03-21 17:43:28 +0200 (Thu, 21 Mar 2013) $ #$Revision: 76876 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/00/2000099.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_2000099 loop_ _publ_author_name 'Catherine Belle' 'Catherine Bougault' 'Marie-Th\'er\`ese Averbuch' 'Andr\'e Durif' 'Jean-Louis Pierre' 'Jean-Marc Latour' 'Laurent Le Pape' _publ_section_title ; Paramagnetic NMR Investigations of High-Spin Nickel(II) Complexes. Controlled Synthesis, Structural, Electronic, and Magnetic Properties of Dinuclear vs Mononuclear Species ; _journal_name_full 'Journal of the American Chemical Society' _journal_volume 123 _journal_issue 33 _journal_page_first 8053 _journal_page_last 8066 _journal_year 2001 _journal_paper_doi 10.1021/ja010342k _chemical_formula_sum 'C94.5 H96.5 B2 N6.5 Ni2 O7 S2' _cell_volume 8790.670 _exptl_crystal_colour 'yellow' _exptl_crystal_density_diffrn 1.238 _diffrn_ambient_temperature 293.0 _refine_ls_R_factor_gt 0.0576 _refine_ls_wR_factor_gt 0.0576 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 18.128(7) _cell_length_b 20.224(7) _cell_length_c 26.221(9) _cell_angle_alpha 101.30(2) _cell_angle_beta 104.07(2) _cell_angle_gamma 102.37(2) _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 B 0.83 N 0.68 Ni 1.50 O 0.68 S 1.02 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ni1 Ni 0.53596(4) 0.40202(3) 0.84821(3) Ni2 Ni 0.69374(4) 0.29952(3) 0.79243(3) Ni3 Ni 0.19034(4) 0.28569(3) 0.29682(3) Ni4 Ni 0.02601(4) 0.38850(4) 0.34774(3) S1 S 0.49514(9) 0.27499(7) 0.79489(6) S2 S 0.55266(8) 0.27871(7) 0.73583(6) S3 S 0.05049(9) 0.26331(7) 0.23814(6) S4 S -0.01468(9) 0.26269(7) 0.29340(6) O1 O 0.6068(2) 0.4219(2) 0.7990(1) O2 O 0.6202(2) 0.3894(2) 0.9068(1) O3 O 0.6529(2) 0.3034(2) 0.8590(1) O4 O 0.7241(2) 0.4034(2) 0.8006(1) O5 O 0.1441(2) 0.2917(2) 0.3607(1) O6 O 0.2187(2) 0.3891(2) 0.3030(2) O7 O 0.1024(2) 0.4070(2) 0.3023(1) O8 O 0.1053(2) 0.3741(2) 0.4085(1) O9 O 1.01800 0.13870 0.40310 N1 N 0.4449(2) 0.4268(2) 0.7961(2) N2 N 0.5669(3) 0.5083(2) 0.8831(2) N3 N 0.4476(3) 0.3696(2) 0.8815(2) N4 N 0.6836(3) 0.1926(2) 0.7847(2) N5 N 0.7169(3) 0.2767(2) 0.7192(2) N6 N 0.8022(3) 0.3056(2) 0.8432(2) N7 N 0.1813(3) 0.1793(2) 0.2917(2) N8 N 0.2144(3) 0.2607(2) 0.2250(2) N9 N 0.2988(3) 0.2936(2) 0.3473(2) N10 N -0.0583(3) 0.4175(2) 0.2935(2) N11 N 0.0564(3) 0.4935(2) 0.3834(2) N12 N -0.0694(3) 0.3557(2) 0.3757(2) N13 N 0.24900 0.19060 0.98360 C1 C 0.4113(3) 0.3791(3) 0.7404(2) C2 C 0.3620(3) 0.3091(3) 0.7384(2) C3 C 0.3943(3) 0.2592(3) 0.7596(2) C4 C 0.3451(4) 0.1957(3) 0.7594(3) C5 C 0.2646(4) 0.1813(3) 0.7382(3) C6 C 0.2320(4) 0.2291(4) 0.7175(3) C7 C 0.2810(4) 0.2919(3) 0.7170(2) C8 C 0.4839(3) 0.4990(3) 0.7933(2) C9 C 0.5360(3) 0.5428(3) 0.8476(2) C10 C 0.5568(3) 0.6147(3) 0.8607(3) C11 C 0.6105(4) 0.6523(3) 0.9106(3) C12 C 0.6419(4) 0.6172(3) 0.9466(3) C13 C 0.6173(4) 0.5447(3) 0.9309(2) C14 C 0.3827(3) 0.4299(3) 0.8233(2) C15 C 0.3781(3) 0.3790(3) 0.8574(2) C16 C 0.3083(4) 0.3459(3) 0.8647(3) C17 C 0.3105(4) 0.3014(3) 0.8989(3) C18 C 0.3825(4) 0.2922(3) 0.9242(3) C19 C 0.4499(4) 0.3273(3) 0.9150(2) C20 C 0.6007(3) 0.1461(2) 0.7701(2) C21 C 0.5521(3) 0.1372(3) 0.7136(2) C22 C 0.5303(4) 0.0724(3) 0.6764(3) C23 C 0.4836(5) 0.0614(3) 0.6235(3) C24 C 0.4565(4) 0.1137(4) 0.6063(3) C25 C 0.4771(4) 0.1786(3) 0.6431(2) C26 C 0.5239(3) 0.1901(3) 0.6953(2) C27 C 0.7228(3) 0.1691(3) 0.7428(2) C28 C 0.7183(3) 0.2100(3) 0.7006(2) C29 C 0.7202(4) 0.1836(3) 0.6490(3) C30 C 0.7209(4) 0.2279(3) 0.6152(3) C31 C 0.7203(4) 0.2954(3) 0.6324(2) C32 C 0.7180(3) 0.3181(3) 0.6844(2) C33 C 0.7290(3) 0.1898(3) 0.8385(2) C34 C 0.8030(3) 0.2493(3) 0.8633(2) C35 C 0.8649(4) 0.2500(4) 0.9041(3) C36 C 0.9269(4) 0.3094(5) 0.9266(3) C37 C 0.9269(4) 0.3662(4) 0.9068(3) C38 C 0.8637(4) 0.3640(3) 0.8645(3) C39 C 0.6608(3) 0.3466(3) 0.9023(2) C40 C 0.7195(4) 0.3480(3) 0.9533(3) C41 C 0.6803(3) 0.4427(3) 0.8063(2) C42 C 0.7189(4) 0.5200(3) 0.8203(3) C43 C 0.0975(4) 0.1342(3) 0.2784(3) C44 C 0.0477(3) 0.1223(3) 0.2213(2) C45 C 0.0203(4) 0.1739(3) 0.2008(2) C46 C -0.0270(4) 0.1585(3) 0.1491(3) C47 C -0.0507(5) 0.0913(4) 0.1148(3) C48 C -0.0234(5) 0.0408(4) 0.1340(3) C49 C 0.0253(4) 0.0545(3) 0.1866(3) C50 C 0.2211(3) 0.1542(3) 0.2516(2) C51 C 0.2189(3) 0.1954(3) 0.2102(2) C52 C 0.2255(4) 0.1670(3) 0.1608(3) C53 C 0.2293(4) 0.2076(4) 0.1240(3) C54 C 0.2238(4) 0.2752(3) 0.1395(3) C55 C 0.2174(4) 0.2989(3) 0.1899(3) C56 C 0.2260(4) 0.1803(3) 0.3470(2) C57 C 0.3002(4) 0.2385(3) 0.3682(3) C58 C 0.3646(4) 0.2387(3) 0.4089(3) C59 C 0.4298(4) 0.2961(4) 0.4278(3) C60 C 0.4294(4) 0.3522(4) 0.4065(3) C61 C 0.3628(4) 0.3485(3) 0.3656(3) C62 C -0.0860(3) 0.3716(3) 0.2369(2) C63 C -0.1398(3) 0.2997(3) 0.2304(2) C64 C -0.1132(3) 0.2478(3) 0.2518(2) C65 C -0.1643(4) 0.1834(3) 0.2449(3) C66 C -0.2436(4) 0.1687(3) 0.2163(3) C67 C -0.2717(4) 0.2180(4) 0.1948(3) C68 C -0.2200(4) 0.2829(3) 0.2014(3) C69 C -0.0171(3) 0.4881(3) 0.2925(2) C70 C 0.0320(3) 0.5317(3) 0.3489(2) C71 C 0.0561(4) 0.6046(3) 0.3654(3) C72 C 0.1049(4) 0.6376(3) 0.4169(3) C73 C 0.1296(4) 0.5995(4) 0.4516(3) C74 C 0.1033(4) 0.5275(3) 0.4335(3) C75 C -0.1258(3) 0.4204(3) 0.3166(2) C76 C -0.1366(4) 0.3666(3) 0.3477(2) C77 C -0.2089(4) 0.3322(3) 0.3512(3) C78 C -0.2115(4) 0.2861(4) 0.3832(3) C79 C -0.1452(4) 0.2752(4) 0.4113(3) C80 C -0.0740(4) 0.3107(3) 0.4070(3) C81 C 0.1515(3) 0.3362(3) 0.4039(2) C82 C 0.2173(4) 0.3454(3) 0.4544(3) C83 C 0.1746(4) 0.4284(3) 0.3104(2) C84 C 0.2151(4) 0.5049(3) 0.3282(3) C85 C 0.6451(3) 0.4577(3) 0.4376(2) C86 C 0.6191(4) 0.4846(3) 0.4805(2) C87 C 0.6112(4) 0.4514(4) 0.5209(2) C88 C 0.6301(4) 0.3900(4) 0.5206(3) C89 C 0.6564(4) 0.3615(3) 0.4801(3) C90 C 0.6641(4) 0.3955(3) 0.4392(2) C91 C 0.6420(3) 0.4428(3) 0.3316(2) C92 C 0.5885(4) 0.3768(3) 0.3125(2) C93 C 0.5772(4) 0.3316(3) 0.2622(3) C94 C 0.6185(4) 0.3515(3) 0.2277(2) C95 C 0.6713(3) 0.4159(3) 0.2440(2) C96 C 0.6823(3) 0.4598(3) 0.2950(2) C97 C 0.7464(4) 0.5493(3) 0.4084(2) C98 C 0.7674(4) 0.6143(3) 0.3973(2) C99 C 0.8449(4) 0.6544(3) 0.4106(3) C100 C 0.9062(4) 0.6317(4) 0.4346(3) C101 C 0.8886(4) 0.5687(4) 0.4456(3) C102 C 0.8120(4) 0.5280(3) 0.4332(2) C103 C 0.5886(3) 0.5412(3) 0.3822(2) C104 C 0.6002(4) 0.6090(3) 0.4142(2) C105 C 0.5407(5) 0.6435(3) 0.4073(3) C106 C 0.4686(4) 0.6130(4) 0.3698(3) C107 C 0.4556(4) 0.5459(4) 0.3393(3) C108 C 0.5133(4) 0.5114(3) 0.3455(2) C109 C 0.0840(3) 0.5354(3) 0.8833(2) C110 C 0.0993(4) 0.6024(3) 0.9149(3) C111 C 0.0472(4) 0.6428(3) 0.9084(3) C112 C -0.0238(4) 0.6166(4) 0.8693(3) C113 C -0.0438(4) 0.5491(4) 0.8375(3) C114 C 0.0096(4) 0.5102(3) 0.8442(2) C115 C 0.2385(3) 0.5346(3) 0.9087(2) C116 C 0.2619(4) 0.5972(3) 0.8953(2) C117 C 0.3385(4) 0.6361(3) 0.9087(3) C118 C 0.3972(4) 0.6133(3) 0.9359(3) C119 C 0.3799(4) 0.5505(3) 0.9503(2) C120 C 0.2998(4) 0.5128(3) 0.9363(2) C121 C 0.1364(3) 0.4473(3) 0.9390(2) C122 C 0.1539(4) 0.3843(3) 0.9407(3) C123 C 0.1509(4) 0.3540(3) 0.9832(3) C124 C 0.1301(4) 0.3861(4) 1.0267(3) C125 C 0.1122(4) 0.4479(3) 1.0272(2) C126 C 0.1146(4) 0.4782(3) 0.9843(3) C127 C 0.1293(3) 0.4301(3) 0.8325(2) C128 C 0.1690(3) 0.4461(3) 0.7947(2) C129 C 0.1522(4) 0.4029(3) 0.7444(3) C130 C 0.0952(4) 0.3401(4) 0.7280(3) C131 C 0.0538(4) 0.3220(3) 0.7627(3) C132 C 0.0713(4) 0.3662(3) 0.8140(3) C133 C 0.5447(4) -0.0981(3) 0.7922(3) C134 C 0.5794(4) -0.1511(3) 0.7745(3) C135 C 0.5599(4) -0.1907(3) 0.7218(3) C136 C 0.5044(5) -0.1789(4) 0.6827(3) C137 C 0.4697(5) -0.1266(5) 0.6958(3) C138 C 0.4911(5) -0.0873(4) 0.7502(3) C139 C 0.5355(4) 0.0145(3) 0.8633(2) C140 C 0.4534(5) 0.0024(4) 0.8490(3) C141 C 0.4181(5) 0.0591(5) 0.8551(3) C142 C 0.4673(6) 0.1257(4) 0.8771(3) C143 C 0.5452(5) 0.1384(4) 0.8930(3) C144 C 0.5773(4) 0.0822(3) 0.8852(3) C145 C 0.6691(4) -0.0263(3) 0.8761(3) C146 C 0.7178(4) -0.0299(3) 0.9256(3) C147 C 0.7996(5) -0.0053(4) 0.9406(3) C148 C 0.8372(5) 0.0231(4) 0.9072(4) C149 C 0.7934(4) 0.0275(3) 0.8583(3) C150 C 0.7106(4) 0.0031(3) 0.8430(3) C151 C 0.5418(4) -0.1016(3) 0.8936(2) C152 C 0.5386(4) -0.0698(3) 0.9447(3) C153 C 0.5186(5) -0.1072(4) 0.9808(3) C154 C 0.4992(4) -0.1797(4) 0.9653(3) C155 C 0.5013(4) -0.2121(3) 0.9153(3) C156 C 0.5225(4) -0.1728(3) 0.8813(2) C157 C 0.7120(4) 0.0638(3) 0.5155(2) C158 C 0.6358(4) 0.0637(3) 0.5199(3) C159 C 0.5905(4) 0.1032(4) 0.4930(3) C160 C 0.6164(5) 0.1421(4) 0.4626(3) C161 C 0.6868(6) 0.1433(4) 0.4556(3) C162 C 0.7352(4) 0.1060(4) 0.4819(3) C163 C 0.8598(4) 0.0644(3) 0.5612(3) C164 C 0.9199(5) 0.0354(4) 0.5517(3) C165 C 1.0003(5) 0.0743(5) 0.5678(4) C166 C 1.0209(5) 0.1444(5) 0.5935(4) C167 C 0.9638(6) 0.1757(4) 0.6042(4) C168 C 0.8858(5) 0.1357(4) 0.5887(3) C169 C 0.7545(4) -0.0545(3) 0.5000(3) C170 C 0.7488(5) -0.1178(3) 0.5121(3) C171 C 0.7415(5) -0.1789(4) 0.4741(4) C172 C 0.7408(5) -0.1801(4) 0.4226(3) C173 C 0.7457(5) -0.1187(5) 0.4085(3) C174 C 0.7538(5) -0.0581(4) 0.4471(3) C175 C 0.7441(4) 0.0028(3) 0.5977(3) C176 C 0.6678(4) -0.0405(3) 0.5921(3) C177 C 0.6426(5) -0.0549(3) 0.6362(3) C178 C 0.6960(6) -0.0277(4) 0.6865(3) C179 C 0.7697(5) 0.0124(4) 0.6939(3) C180 C 0.7915(5) 0.0256(3) 0.6489(3) C181 C 0.26390 0.13470 0.96160 C182 C 0.26180 0.07370 0.92920 C183? C 0.02640 0.18160 0.01440 C184? C 0.05310 0.10600 -0.00240 C185? C 1.05170 0.18310 0.85180 C186? C 0.95740 0.14840 0.81050 C187? C 0.76330 0.03570 0.31400 C188? C 0.03970 0.04390 0.69810 C189? C 0.10260 0.05710 0.76290 C190? C 0.80330 0.16910 0.02360 C191? C 0.72070 0.14720 0.04030 C192 C 0.94960 0.14760 0.45650 C193 C 1.03800 0.16510 0.45180 C194? C 0.68120 0.00280 0.30980 B1 B 0.6557(4) 0.4978(3) 0.3902(3) B2 B 0.1469(4) 0.4871(3) 0.8905(3) B3 B 0.5728(4) -0.0529(3) 0.8553(3) B4 B 0.7671(5) 0.0186(3) 0.5445(3) H1 H 0.45360 0.37260 0.72630 H2 H 0.37930 0.40030 0.71810 H3 H 0.36730 0.16240 0.77390 H4 H 0.23130 0.13800 0.73790 H5 H 0.17620 0.21950 0.70350 H6 H 0.25820 0.32420 0.70140 H7 H 0.44420 0.52070 0.78040 H8 H 0.51460 0.49500 0.76880 H9 H 0.53430 0.63830 0.83570 H10 H 0.62550 0.70200 0.91980 H11 H 0.67930 0.64220 0.98090 H12 H 0.63780 0.52010 0.95590 H13 H 0.33320 0.41930 0.79630 H14 H 0.39440 0.47590 0.84600 H15 H 0.25950 0.35310 0.84680 H16 H 0.26350 0.27760 0.90480 H17 H 0.38580 0.26200 0.94780 H18 H 0.49960 0.32170 0.93290 H19 H 0.57540 0.16590 0.79460 H20 H 0.60390 0.10120 0.77470 H21 H 0.54780 0.03500 0.68770 H22 H 0.47040 0.01640 0.59890 H23 H 0.42430 0.10530 0.56990 H24 H 0.45850 0.21540 0.63180 H25 H 0.69750 0.12090 0.72500 H26 H 0.77690 0.17470 0.76070 H27 H 0.72080 0.13630 0.63680 H28 H 0.72200 0.21070 0.57900 H29 H 0.72120 0.32590 0.60910 H30 H 0.71710 0.36520 0.69670 H31 H 0.74280 0.14680 0.83470 H32 H 0.69650 0.19170 0.86190 H33 H 0.86540 0.20960 0.91740 H34 H 0.97020 0.31060 0.95600 H35 H 0.97000 0.40730 0.92190 H36 H 0.86320 0.40360 0.85020 H37 H 0.77130 0.36820 0.95220 H38 H 0.71000 0.37520 0.98360 H39 H 0.71500 0.30150 0.95670 H40 H 0.77190 0.52760 0.81890 H41 H 0.69040 0.54000 0.79480 H42 H 0.71880 0.54140 0.85590 H43 H 0.09960 0.08980 0.28460 H44 H 0.07260 0.15630 0.30210 H45 H -0.04430 0.19490 0.13610 H46 H -0.08510 0.08130 0.07890 H47 H -0.03860 -0.00520 0.11040 H48 H 0.04320 0.01790 0.19880 H49 H 0.19500 0.10630 0.23370 H50 H 0.27460 0.15900 0.27030 H51 H 0.22750 0.11970 0.15150 H52 H 0.23560 0.18950 0.08950 H53 H 0.22420 0.30450 0.11530 H54 H 0.21520 0.34600 0.20060 H55 H 0.19440 0.18610 0.37060 H56 H 0.23900 0.13710 0.34590 H57 H 0.36440 0.19950 0.42390 H58 H 0.47500 0.29670 0.45550 H59 H 0.47350 0.39270 0.41940 H60 H 0.36250 0.38690 0.34970 H61 H -0.04100 0.36550 0.22620 H62 H -0.11410 0.39450 0.21370 H63 H -0.14530 0.14890 0.25970 H64 H -0.27880 0.12420 0.21150 H65 H -0.32620 0.20800 0.17530 H66 H -0.23980 0.31670 0.18590 H67 H -0.05520 0.51070 0.27810 H68 H 0.01650 0.48420 0.27000 H69 H 0.03920 0.63140 0.34130 H70 H 0.12160 0.68740 0.42890 H71 H 0.16410 0.62170 0.48750 H72 H 0.11950 0.50060 0.45790 H73 H -0.11500 0.46560 0.34030 H74 H -0.17280 0.41170 0.28770 H75 H -0.25640 0.34040 0.33180 H76 H -0.26110 0.26140 0.38530 H77 H -0.14700 0.24400 0.43400 H78 H -0.02660 0.30290 0.42660 H79 H 0.19580 0.32910 0.48080 H80 H 0.25240 0.31930 0.44580 H81 H 0.24530 0.39370 0.46870 H82 H 0.26940 0.51210 0.33010 H83 H 0.21100 0.52420 0.36320 H84 H 0.19090 0.52740 0.30290 H85 H 0.60580 0.52780 0.48220 H86 H 0.59240 0.47170 0.54930 H87 H 0.62520 0.36740 0.54860 H88 H 0.66940 0.31820 0.47890 H89 H 0.68340 0.37480 0.41120 H90 H 0.55810 0.36180 0.33510 H91 H 0.54030 0.28660 0.25170 H92 H 0.61030 0.32070 0.19320 H93 H 0.70020 0.43090 0.22060 H94 H 0.72020 0.50420 0.30550 H95 H 0.72650 0.63200 0.37950 H96 H 0.85570 0.69870 0.40280 H97 H 0.95960 0.65890 0.44360 H98 H 0.93050 0.55140 0.46240 H99 H 0.80300 0.48390 0.44180 H100 H 0.64970 0.63190 0.44120 H101 H 0.55150 0.68970 0.42970 H102 H 0.42910 0.63730 0.36500 H103 H 0.40530 0.52300 0.31320 H104 H 0.50110 0.46490 0.32350 H105 H 0.14830 0.62200 0.94260 H106 H 0.06030 0.68900 0.93110 H107 H -0.05960 0.64430 0.86370 H108 H -0.09440 0.52910 0.81120 H109 H -0.00430 0.46400 0.82100 H110 H 0.22200 0.61400 0.87560 H111 H 0.35050 0.67900 0.89890 H112 H 0.45060 0.64050 0.94530 H113 H 0.42090 0.53380 0.96910 H114 H 0.28760 0.46990 0.94630 H115 H 0.16850 0.36080 0.91130 H116 H 0.16350 0.31070 0.98260 H117 H 0.12810 0.36550 1.05610 H118 H 0.09790 0.47070 1.05710 H119 H 0.10130 0.52140 0.98540 H120 H 0.20930 0.48910 0.80500 H121 H 0.18030 0.41640 0.72030 H122 H 0.08470 0.30960 0.69300 H123 H 0.01300 0.27910 0.75140 H124 H 0.04260 0.35210 0.83770 H125 H 0.61920 -0.16020 0.80120 H126 H 0.58520 -0.22610 0.71300 H127 H 0.48920 -0.20680 0.64620 H128 H 0.43170 -0.11690 0.66840 H129 H 0.46670 -0.05100 0.75840 H130 H 0.42050 -0.04440 0.83500 H131 H 0.36220 0.05070 0.84420 H132 H 0.44500 0.16410 0.88140 H133 H 0.57840 0.18480 0.90920 H134 H 0.63330 0.09220 0.89630 H135 H 0.69370 -0.05000 0.94940 H136 H 0.82990 -0.00840 0.97480 H137 H 0.89320 0.03940 0.91810 H138 H 0.81890 0.04710 0.83500 H139 H 0.68120 0.00650 0.80880 H140 H 0.55080 -0.02010 0.95570 H141 H 0.51800 -0.08350 1.01570 H142 H 0.48460 -0.20660 0.98900 H143 H 0.48820 -0.26190 0.90380 H144 H 0.52380 -0.19710 0.84670 H145 H 0.61430 0.03660 0.54140 H146 H 0.53960 0.10160 0.49730 H147 H 0.58510 0.16850 0.44590 H148 H 0.70510 0.16960 0.43260 H149 H 0.78580 0.10940 0.47680 H150 H 0.90610 -0.01290 0.53330 H151 H 1.03940 0.05200 0.56120 H152 H 1.07470 0.17140 0.60390 H153 H 0.97800 0.22420 0.62190 H154 H 0.84780 0.15820 0.59730 H155 H 0.75010 -0.12000 0.54810 H156 H 0.73660 -0.22150 0.48480 H157 H 0.73570 -0.22230 0.39700 H158 H 0.74830 -0.11680 0.37270 H159 H 0.75750 -0.01590 0.43580 H160 H 0.63190 -0.06080 0.55640 H161 H 0.58040 -0.09240 0.62350 H162 H 0.68130 -0.03710 0.71740 H163 H 0.80610 0.03130 0.72930 H164 H 0.84390 0.05300 0.65500 _cod_database_code 2000099