#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012141.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_2012141 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 914 _journal_page_last 917 _publ_section_title ; Hydrogen-bonded adducts of ferrocene-1,1'-diylbis(diphenylmethanol): monomeric and dimeric 1:1 adducts with 1,2-bis(4-pyridyl)ethane and 1,2-diaminoethane ; loop_ _publ_author_name 'Zakaria, Choudhury M.' 'Ferguson, George' 'Lough, Alan J.' 'Glidewell, Christopher' _chemical_formula_moiety '[Fe (C18 H15 O )], C2 H8 N2' _chemical_formula_sum 'C38 H38 Fe N2 O2' _chemical_formula_weight 610.55 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.8551(2) _cell_length_b 11.7183(2) _cell_length_c 27.6810(5) _cell_angle_alpha 82.3495(8) _cell_angle_beta 84.4918(8) _cell_angle_gamma 73.4846(8) _cell_volume 3031.88(10) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.338 _diffrn_ambient_temperature 150(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 Fe1 .40357(4) .36346(3) .347750(14) .02290(11) Uani d . 1 . . Fe O11 .1126(2) .37855(14) .44166(7) .0262(4) Uani d . 1 . . O O12 .0750(2) .58204(15) .38063(7) .0294(5) Uani d . 1 . . O C11 .1845(3) .2618(2) .42763(10) .0230(6) Uani d . 1 . . C C12 .1783(3) .6316(2) .35284(10) .0245(6) Uani d . 1 . . C C111 .3327(3) .2615(2) .40629(10) .0229(6) Uani d . 1 . . C C112 .4194(3) .1877(2) .37181(10) .0257(6) Uani d . 1 . . C C113 .5558(3) .2080(2) .36650(10) .0295(7) Uani d . 1 . . C C114 .5550(3) .2953(2) .39781(10) .0308(7) Uani d . 1 . . C C115 .4179(3) .3286(2) .42184(10) .0264(6) Uani d . 1 . . C C121 .2846(3) .5360(2) .32572(10) .0239(6) Uani d . 1 . . C C122 .2445(3) .4498(2) .30225(10) .0283(7) Uani d . 1 . . C C123 .3656(3) .3851(2) .27576(10) .0321(7) Uani d . 1 . . C C124 .4803(3) .4294(2) .28212(10) .0320(7) Uani d . 1 . . C C125 .4314(3) .5225(2) .31309(10) .0258(6) Uani d . 1 . . C C131 .1894(3) .1718(2) .47375(10) .0239(6) Uani d . 1 . . C C132 .0628(3) .1550(3) .49574(11) .0319(7) Uani d . 1 . . C C133 .0578(3) .0811(3) .53873(11) .0380(8) Uani d . 1 . . C C134 .1832(3) .0213(3) .56087(11) .0377(8) Uani d . 1 . . C C135 .3093(3) .0384(3) .54034(11) .0397(8) Uani d . 1 . . C C136 .3131(3) .1133(2) .49686(10) .0317(7) Uani d . 1 . . C C141 .0981(3) .2345(2) .38947(10) .0236(6) Uani d . 1 . . C C142 -.0079(3) .3232(2) .36603(10) .0285(7) Uani d . 1 . . C C143 -.0818(3) .2971(3) .33056(11) .0344(7) Uani d . 1 . . C C144 -.0497(3) .1824(3) .31768(11) .0349(7) Uani d . 1 . . C C145 .0543(3) .0924(3) .34149(11) .0325(7) Uani d . 1 . . C C146 .1253(3) .1187(2) .37717(10) .0264(6) Uani d . 1 . . C C151 .0921(3) .7293(2) .31591(10) .0258(6) Uani d . 1 . . C C152 .1340(3) .7433(2) .26762(11) .0324(7) Uani d . 1 . . C C153 .0523(3) .8327(3) .23519(12) .0406(8) Uani d . 1 . . C C154 -.0734(3) .9083(3) .25216(13) .0412(9) Uani d . 1 . . C C155 -.1164(3) .8951(2) .30077(13) .0389(8) Uani d . 1 . . C C156 -.0341(3) .8072(2) .33319(11) .0323(7) Uani d . 1 . . C C161 .2509(3) .6900(2) .38555(10) .0270(7) Uani d . 1 . . C C162 .3241(3) .7719(2) .36530(11) .0309(7) Uani d . 1 . . C C163 .3839(3) .8287(2) .39506(12) .0395(8) Uani d . 1 . . C C164 .3716(3) .8046(3) .44523(13) .0414(9) Uani d . 1 . . C C165 .3025(3) .7210(3) .46562(12) .0437(9) Uani d . 1 . . C C166 .2418(3) .6637(3) .43631(11) .0340(7) Uani d . 1 . . C Fe2 .37640(4) .06863(3) .195217(14) .02341(11) Uani d . 1 . . Fe O21 .4933(2) .10212(15) .06452(6) .0254(4) Uani d . 1 . . O O22 .63074(19) -.11735(15) .11437(6) .0271(4) Uani d . 1 . . O C21 .4444(3) .2080(2) .08943(10) .0246(6) Uani d . 1 . . C C22 .5795(3) -.1800(2) .15691(10) .0242(6) Uani d . 1 . . C C211 .3431(3) .1848(2) .13210(10) .0244(6) Uani d . 1 . . C C212 .2990(3) .2481(2) .17409(10) .0258(6) Uani d . 1 . . C C213 .1929(3) .2028(2) .20202(11) .0313(7) Uani d . 1 . . C C214 .1700(3) .1115(2) .17777(10) .0312(7) Uani d . 1 . . C C215 .2620(3) .1007(2) .13465(10) .0272(7) Uani d . 1 . . C C221 .5254(3) -.0952(2) .19609(10) .0243(6) Uani d . 1 . . C C222 .5892(3) -.0050(2) .20404(10) .0267(7) Uani d . 1 . . C C223 .5210(3) .0481(2) .24620(10) .0287(7) Uani d . 1 . . C C224 .4150(3) -.0082(2) .26501(10) .0300(7) Uani d . 1 . . C C225 .4168(3) -.0970(2) .23399(9) .0263(6) Uani d . 1 . . C C231 .3697(3) .3136(2) .05295(10) .0270(7) Uani d . 1 . . C C232 .4432(3) .3397(3) .00960(11) .0360(8) Uani d . 1 . . C C233 .3806(4) .4317(3) -.02505(12) .0438(9) Uani d . 1 . . C C234 .2440(4) .5009(3) -.01618(12) .0489(10) Uani d . 1 . . C C235 .1699(4) .4762(3) .02674(12) .0522(10) Uani d . 1 . . C C236 .2314(4) .3823(3) .06141(11) .0427(9) Uani d . 1 . . C C241 .5748(3) .2350(2) .10606(10) .0251(6) Uani d . 1 . . C C242 .5609(3) .3409(2) .12663(10) .0307(7) Uani d . 1 . . C C243 .6757(3) .3632(3) .14466(11) .0377(8) Uani d . 1 . . C C244 .8093(3) .2817(3) .14131(12) .0424(8) Uani d . 1 . . C C245 .8248(3) .1795(3) .11934(12) .0388(8) Uani d . 1 . . C C246 .7093(3) .1551(2) .10208(11) .0314(7) Uani d . 1 . . C C251 .7098(3) -.2816(2) .17373(10) .0261(6) Uani d . 1 . . C C252 .7930(3) -.3504(2) .13907(11) .0321(7) Uani d . 1 . . C C253 .9109(3) -.4426(2) .15229(12) .0381(8) Uani d . 1 . . C C254 .9469(3) -.4685(3) .20033(13) .0425(9) Uani d . 1 . . C C255 .8630(4) -.4018(3) .23542(12) .0435(9) Uani d . 1 . . C C256 .7454(3) -.3089(2) .22204(11) .0356(8) Uani d . 1 . . C C261 .4661(3) -.2356(2) .14416(10) .0244(6) Uani d . 1 . . C C262 .3970(3) -.1963(3) .10060(11) .0331(7) Uani d . 1 . . C C263 .2947(3) -.2467(3) .08924(13) .0438(9) Uani d . 1 . . C C264 .2573(3) -.3360(3) .12106(13) .0457(9) Uani d . 1 . . C C265 .3260(3) -.3762(3) .16431(12) .0389(8) Uani d . 1 . . C C266 .4293(3) -.3264(2) .17523(11) .0320(7) Uani d . 1 . . C N1 .1551(2) .4189(2) .53263(8) .0315(6) Uani d D 1 . . N C2 .3019(3) .4024(3) .54452(11) .0373(8) Uani d D 1 . . C C3 .3210(3) .4354(3) .59423(10) .0355(7) Uani d D 1 . . C N4 .2705(3) .3680(3) .63668(9) .0533(8) Uani d D 1 . . N N51 .2997(3) .0977(2) .00037(9) .0405(7) Uani d PD .744(5) A 1 N C61 .1492(4) .1211(16) .0148(2) .0523(10) Uani d PD .744(5) A 1 C C71 .0470(5) .1870(5) -.02434(15) .0460(14) Uani d PD .744(5) A 1 C N81 .0708(4) .1159(3) -.06569(12) .0435(12) Uani d PD .744(5) A 1 N N52 .2997(3) .0977(2) .00037(9) .0405(7) Uani d PD .256(5) A 2 N C62 .1520(9) .120(5) .0190(6) .0523(10) Uani d PD .256(5) A 2 C C72 .0533(12) .1161(14) -.0195(5) .040 Uiso d PD .256(5) A 2 C N82 -.0905(12) .1385(11) .0032(4) .070(4) Uiso d PD .256(5) A 2 N H11 .1359 .3842 .4695 .039 Uiso calc R 1 . . H H12 .1159 .5172 .3966 .044 Uiso calc R 1 . . H H112 .3906 .1336 .3551 .031 Uiso calc R 1 . . H H113 .6335 .1701 .3458 .035 Uiso calc R 1 . . H H114 .6323 .3258 .4019 .037 Uiso calc R 1 . . H H115 .3877 .3862 .4446 .032 Uiso calc R 1 . . H H122 .1525 .4381 .3041 .034 Uiso calc R 1 . . H H123 .3688 .3223 .2569 .039 Uiso calc R 1 . . H H124 .5741 .4020 .2682 .038 Uiso calc R 1 . . H H125 .4871 .5678 .3235 .031 Uiso calc R 1 . . H H132 -.0232 .1956 .4807 .038 Uiso calc R 1 . . H H133 -.0303 .0712 .5530 .046 Uiso calc R 1 . . H H134 .1816 -.0311 .5901 .045 Uiso calc R 1 . . H H135 .3947 -.0010 .5559 .048 Uiso calc R 1 . . H H136 .4012 .1242 .4830 .038 Uiso calc R 1 . . H H142 -.0301 .4028 .3743 .034 Uiso calc R 1 . . H H143 -.1548 .3587 .3151 .041 Uiso calc R 1 . . H H144 -.0983 .1651 .2928 .042 Uiso calc R 1 . . H H145 .0764 .0128 .3332 .039 Uiso calc R 1 . . H H146 .1947 .0560 .3938 .032 Uiso calc R 1 . . H H152 .2201 .6914 .2558 .039 Uiso calc R 1 . . H H153 .0831 .8415 .2017 .049 Uiso calc R 1 . . H H154 -.1295 .9690 .2303 .049 Uiso calc R 1 . . H H155 -.2032 .9463 .3124 .047 Uiso calc R 1 . . H H156 -.0635 .8001 .3669 .039 Uiso calc R 1 . . H H162 .3334 .7893 .3308 .037 Uiso calc R 1 . . H H163 .4337 .8846 .3808 .047 Uiso calc R 1 . . H H164 .4104 .8452 .4655 .050 Uiso calc R 1 . . H H165 .2962 .7023 .5001 .052 Uiso calc R 1 . . H H166 .1941 .6065 .4508 .041 Uiso calc R 1 . . H H21 .4326 .1013 .0453 .038 Uiso calc R 1 . . H H22 .5708 -.0515 .1074 .041 Uiso calc R 1 . . H H212 .3346 .3102 .1821 .031 Uiso calc R 1 . . H H213 .1456 .2293 .2317 .038 Uiso calc R 1 . . H H214 .1050 .0657 .1883 .037 Uiso calc R 1 . . H H215 .2682 .0464 .1114 .033 Uiso calc R 1 . . H H222 .6648 .0161 .1844 .032 Uiso calc R 1 . . H H223 .5428 .1109 .2596 .034 Uiso calc R 1 . . H H224 .3536 .0097 .2932 .036 Uiso calc R 1 . . H H225 .3562 -.1482 .2379 .032 Uiso calc R 1 . . H H232 .5382 .2937 .0035 .043 Uiso calc R 1 . . H H233 .4319 .4471 -.0549 .053 Uiso calc R 1 . . H H234 .2014 .5650 -.0395 .059 Uiso calc R 1 . . H H235 .0756 .5236 .0329 .063 Uiso calc R 1 . . H H236 .1787 .3655 .0907 .051 Uiso calc R 1 . . H H242 .4710 .3985 .1282 .037 Uiso calc R 1 . . H H243 .6634 .4344 .1594 .045 Uiso calc R 1 . . H H244 .8884 .2963 .1539 .051 Uiso calc R 1 . . H H245 .9162 .1247 .1159 .047 Uiso calc R 1 . . H H246 .7221 .0836 .0875 .038 Uiso calc R 1 . . H H252 .7688 -.3341 .1060 .038 Uiso calc R 1 . . H H253 .9676 -.4885 .1281 .046 Uiso calc R 1 . . H H254 1.0284 -.5315 .2092 .051 Uiso calc R 1 . . H H255 .8860 -.4196 .2686 .052 Uiso calc R 1 . . H H256 .6884 -.2634 .2463 .043 Uiso calc R 1 . . H H262 .4206 -.1344 .0786 .040 Uiso calc R 1 . . H H263 .2496 -.2198 .0594 .053 Uiso calc R 1 . . H H264 .1857 -.3694 .1135 .055 Uiso calc R 1 . . H H265 .3019 -.4379 .1863 .047 Uiso calc R 1 . . H H266 .4761 -.3551 .2047 .038 Uiso calc R 1 . . H H1A .1040 .4960 .5355 .047 Uiso calc R 1 . . H H1B .1162 .3684 .5536 .047 Uiso calc R 1 . . H H2A .3459 .4511 .5192 .045 Uiso calc R 1 . . H H2B .3547 .3174 .5426 .045 Uiso calc R 1 . . H H3A .4233 .4254 .5969 .043 Uiso calc R 1 . . H H3B .2716 .5213 .5955 .043 Uiso calc R 1 . . H H4B .3183 .2890 .6371 .080 Uiso calc R 1 . . H H4A .1762 .3771 .6352 .080 Uiso calc R 1 . . H H51B .3155 .1626 -.0188 .061 Uiso calc R 1 A 1 H H51A .3276 .0327 -.0166 .061 Uiso calc R 1 A 1 H H61A .1288 .1685 .0430 .063 Uiso calc PR .744(5) A 1 H H61B .1290 .0434 .0262 .063 Uiso calc PR .744(5) A 1 H H71A -.0520 .1995 -.0107 .055 Uiso calc PR .744(5) A 1 H H71B .0627 .2663 -.0355 .055 Uiso calc PR .744(5) A 1 H H81A .0096 .1548 -.0890 .065 Uiso calc PR .744(5) A 1 H H81B .0559 .0432 -.0553 .065 Uiso calc PR .744(5) A 1 H H62A .1208 .1998 .0312 .063 Uiso calc PR .256(5) A 2 H H62B .1448 .0594 .0469 .063 Uiso calc PR .256(5) A 2 H H72A .0572 .1778 -.0473 .048 Uiso calc PR .256(5) A 2 H H72B .0825 .0366 -.0318 .048 Uiso calc PR .256(5) A 2 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 Fe1 .0247(2) .0207(2) .0224(2) -.00531(17) -.00219(17) -.00097(16) O11 .0320(11) .0202(9) .0250(11) -.0038(8) -.0027(9) -.0046(8) O12 .0313(11) .0211(10) .0336(12) -.0067(9) .0018(9) .0013(8) C11 .0236(15) .0201(13) .0248(15) -.0046(11) -.0003(12) -.0043(11) C12 .0245(15) .0220(13) .0267(15) -.0073(12) -.0021(12) .0009(11) C111 .0238(15) .0199(13) .0230(15) -.0038(11) -.0016(12) .0004(11) C112 .0270(16) .0206(14) .0277(16) -.0041(12) -.0026(13) -.0010(12) C113 .0264(16) .0237(14) .0348(17) -.0047(12) -.0006(13) .0040(12) C114 .0294(17) .0352(16) .0290(16) -.0136(13) -.0080(13) .0074(13) C115 .0285(16) .0293(15) .0227(15) -.0106(13) -.0037(12) -.0001(12) C121 .0276(16) .0203(13) .0219(15) -.0041(12) -.0042(12) .0004(11) C122 .0297(16) .0263(15) .0272(16) -.0052(13) -.0061(13) .0004(12) C123 .0447(19) .0230(14) .0243(16) -.0007(14) -.0066(14) -.0032(12) C124 .0311(17) .0305(16) .0251(16) .0010(13) .0052(13) .0041(12) C125 .0294(16) .0247(14) .0230(15) -.0090(12) -.0006(12) .0009(11) C131 .0280(16) .0210(13) .0222(15) -.0057(12) -.0009(12) -.0037(11) C132 .0266(16) .0348(16) .0312(17) -.0063(13) .0001(13) .0016(13) C133 .0329(18) .0414(18) .0382(19) -.0138(15) .0034(14) .0053(14) C134 .046(2) .0301(16) .0286(17) -.0037(15) .0030(15) .0059(13) C135 .0358(19) .0408(18) .0314(18) .0018(15) -.0005(15) .0070(14) C136 .0250(16) .0358(16) .0323(17) -.0068(13) .0006(13) -.0017(13) C141 .0241(15) .0228(14) .0241(15) -.0077(12) .0017(12) -.0029(11) C142 .0253(15) .0281(15) .0325(17) -.0072(12) -.0009(13) -.0059(12) C143 .0298(17) .0377(17) .0362(18) -.0118(14) -.0055(14) .0022(14) C144 .0329(17) .0451(18) .0327(17) -.0189(15) -.0007(14) -.0088(14) C145 .0358(18) .0325(16) .0347(17) -.0173(14) .0059(14) -.0114(13) C146 .0243(15) .0220(14) .0316(16) -.0062(12) .0008(13) -.0011(12) C151 .0284(16) .0183(13) .0312(16) -.0070(12) -.0073(13) .0006(12) C152 .0351(18) .0300(15) .0314(17) -.0104(14) -.0026(14) .0023(13) C153 .044(2) .0417(18) .0360(19) -.0150(16) -.0123(16) .0099(14) C154 .0374(19) .0318(17) .055(2) -.0103(15) -.0253(18) .0089(15) C155 .0258(17) .0267(16) .064(2) -.0043(13) -.0135(16) -.0025(15) C156 .0315(17) .0255(15) .0394(18) -.0075(13) -.0021(14) -.0021(13) C161 .0246(15) .0220(14) .0305(16) .0023(12) -.0054(13) -.0060(12) C162 .0348(17) .0233(14) .0360(18) -.0094(13) -.0099(14) .0003(13) C163 .0374(19) .0236(15) .058(2) -.0058(14) -.0171(17) -.0028(15) C164 .0306(18) .0359(18) .057(2) .0030(15) -.0163(17) -.0198(16) C165 .041(2) .056(2) .0324(19) -.0023(17) -.0070(16) -.0190(16) C166 .0300(17) .0379(17) .0304(17) -.0031(14) -.0023(13) -.0040(13) Fe2 .0233(2) .0227(2) .0225(2) -.00375(17) -.00159(17) -.00177(16) O21 .0287(11) .0230(9) .0230(10) -.0026(8) -.0027(8) -.0062(8) O22 .0289(11) .0237(10) .0238(10) -.0021(8) .0013(9) .0010(8) C21 .0264(15) .0215(13) .0238(15) -.0017(12) -.0042(12) -.0036(11) C22 .0252(15) .0228(14) .0231(15) -.0052(12) .0004(12) -.0012(11) C211 .0221(15) .0225(14) .0260(15) -.0003(12) -.0064(12) -.0028(11) C212 .0279(16) .0234(14) .0233(15) -.0026(12) -.0023(12) -.0019(11) C213 .0269(16) .0300(15) .0289(16) .0021(13) .0023(13) .0003(13) C214 .0227(16) .0334(16) .0342(18) -.0062(13) -.0016(13) .0042(13) C215 .0234(15) .0305(15) .0263(16) -.0050(12) -.0063(12) .0000(12) C221 .0252(15) .0212(13) .0239(15) -.0016(12) -.0058(12) -.0008(11) C222 .0265(16) .0264(14) .0260(16) -.0055(12) -.0055(12) .0007(12) C223 .0302(16) .0270(15) .0281(16) -.0027(13) -.0104(13) -.0057(12) C224 .0351(18) .0289(15) .0212(15) -.0018(13) -.0042(13) .0009(12) C225 .0297(16) .0250(14) .0230(15) -.0076(12) -.0030(12) .0027(12) C231 .0344(17) .0240(14) .0228(15) -.0071(13) -.0061(13) -.0023(12) C232 .0340(18) .0382(17) .0331(18) -.0079(14) -.0032(14) .0019(14) C233 .058(2) .0393(18) .0306(18) -.0120(17) -.0072(16) .0081(14) C234 .072(3) .0334(18) .033(2) -.0020(18) -.0179(19) .0073(15) C235 .049(2) .050(2) .039(2) .0146(18) -.0098(17) .0000(16) C236 .047(2) .0439(19) .0239(16) .0071(16) -.0033(15) .0000(14) C241 .0250(15) .0250(14) .0246(15) -.0070(12) -.0024(12) .0006(11) C242 .0309(17) .0274(15) .0330(17) -.0073(13) -.0049(14) -.0001(13) C243 .043(2) .0333(17) .0397(19) -.0140(15) -.0078(16) -.0028(14) C244 .0380(19) .0422(19) .052(2) -.0173(16) -.0154(17) .0012(16) C245 .0234(17) .0384(18) .053(2) -.0077(14) -.0052(15) -.0006(16) C246 .0268(16) .0290(15) .0387(18) -.0079(13) .0001(14) -.0055(13) C251 .0235(15) .0217(14) .0329(16) -.0061(12) -.0041(13) -.0006(12) C252 .0294(17) .0282(15) .0364(18) -.0051(13) .0009(14) -.0040(13) C253 .0335(18) .0250(15) .052(2) -.0026(14) .0064(15) -.0082(14) C254 .0345(19) .0259(16) .060(2) .0024(14) -.0123(17) .0020(15) C255 .046(2) .0357(18) .045(2) -.0033(16) -.0171(17) -.0012(15) C256 .0402(19) .0315(16) .0319(17) -.0030(14) -.0063(15) -.0051(13) C261 .0215(15) .0207(13) .0286(16) -.0015(12) .0016(12) -.0060(12) C262 .0322(17) .0344(16) .0323(17) -.0067(14) -.0043(14) -.0060(13) C263 .039(2) .048(2) .047(2) -.0107(16) -.0160(17) -.0109(17) C264 .0334(19) .047(2) .063(2) -.0142(16) -.0018(17) -.0199(18) C265 .042(2) .0335(17) .044(2) -.0140(15) .0047(16) -.0113(15) C266 .0368(18) .0269(15) .0323(17) -.0076(14) -.0008(14) -.0066(13) N1 .0291(14) .0323(13) .0321(14) -.0053(11) -.0003(11) -.0080(11) C2 .0307(18) .0469(18) .0324(18) -.0053(15) -.0020(14) -.0088(14) C3 .0301(17) .0407(17) .0355(18) -.0071(14) -.0012(14) -.0104(14) N4 .056(2) .069(2) .0363(17) -.0219(17) -.0049(15) .0027(15) N51 .0376(16) .0522(16) .0322(15) -.0103(13) -.0037(12) -.0103(13) C61 .044(2) .081(3) .032(2) -.016(2) -.0002(17) -.015(2) C71 .040(3) .052(3) .040(3) .001(2) -.011(2) -.010(2) N81 .047(2) .045(2) .038(2) -.0083(18) -.0078(18) -.0097(17) N52 .0376(16) .0522(16) .0322(15) -.0103(13) -.0037(12) -.0103(13) C62 .044(2) .081(3) .032(2) -.016(2) -.0002(17) -.015(2) 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 Fe1 C123 . 2.032(3) no Fe1 C124 . 2.041(3) no Fe1 C113 . 2.045(2) no Fe1 C112 . 2.046(3) no Fe1 C115 . 2.047(3) no Fe1 C122 . 2.051(2) no Fe1 C114 . 2.052(3) no Fe1 C125 . 2.057(3) no Fe1 C111 . 2.069(3) no Fe1 C121 . 2.073(2) no O11 C11 . 1.436(3) no O11 H11 . .84 no O12 C12 . 1.425(3) no O12 H12 . .84 no C11 C111 . 1.522(4) no C11 C141 . 1.536(4) no C11 C131 . 1.539(4) no C12 C121 . 1.523(4) no C12 C161 . 1.539(4) no C12 C151 . 1.543(3) no C111 C112 . 1.426(4) no C111 C115 . 1.429(4) no C112 C113 . 1.422(4) no C112 H112 . .95 no C113 C114 . 1.424(4) no C113 H113 . .95 no C114 C115 . 1.420(4) no C114 H114 . .95 no C115 H115 . .95 no C121 C125 . 1.424(4) no C121 C122 . 1.431(4) no C122 C123 . 1.415(4) no C122 H122 . .95 no C123 C124 . 1.405(4) no C123 H123 . .95 no C124 C125 . 1.424(4) no C124 H124 . .95 no C125 H125 . .95 no C131 C136 . 1.387(3) no C131 C132 . 1.389(4) no C132 C133 . 1.381(4) no C132 H132 . .95 no C133 C134 . 1.390(4) no C133 H133 . .95 no C134 C135 . 1.373(5) no C134 H134 . .95 no C135 C136 . 1.396(4) no C135 H135 . .95 no C136 H136 . .95 no C141 C142 . 1.387(3) no C141 C146 . 1.389(4) no C142 C143 . 1.390(4) no C142 H142 . .95 no C143 C144 . 1.378(4) no C143 H143 . .95 no C144 C145 . 1.388(4) no C144 H144 . .95 no C145 C146 . 1.377(4) no C145 H145 . .95 no C146 H146 . .95 no C151 C152 . 1.363(4) no C151 C156 . 1.402(4) no C152 C153 . 1.400(4) no C152 H152 . .95 no C153 C154 . 1.384(4) no C153 H153 . .95 no C154 C155 . 1.374(5) no C154 H154 . .95 no C155 C156 . 1.394(4) no C155 H155 . .95 no C156 H156 . .95 no C161 C162 . 1.390(4) no C161 C166 . 1.398(4) no C162 C163 . 1.389(4) no C162 H162 . .95 no C163 C164 . 1.381(5) no C163 H163 . .95 no C164 C165 . 1.379(5) no C164 H164 . .95 no C165 C166 . 1.391(4) no C165 H165 . .95 no C166 H166 . .95 no Fe2 C225 . 2.041(3) no Fe2 C214 . 2.041(3) no Fe2 C224 . 2.042(3) no Fe2 C213 . 2.044(3) no Fe2 C215 . 2.044(2) no Fe2 C223 . 2.045(3) no Fe2 C212 . 2.048(2) no Fe2 C222 . 2.053(3) no Fe2 C221 . 2.058(2) no Fe2 C211 . 2.059(3) no O21 C21 . 1.439(3) no O21 H21 . .84 no O22 C22 . 1.431(3) no O22 H22 . .84 no C21 C211 . 1.519(4) no C21 C241 . 1.532(4) no C21 C231 . 1.544(3) no C22 C221 . 1.524(4) no C22 C261 . 1.532(4) no C22 C251 . 1.544(3) no C211 C215 . 1.427(4) no C211 C212 . 1.428(4) no C212 C213 . 1.423(4) no C212 H212 . .95 no C213 C214 . 1.415(4) no C213 H213 . .95 no C214 C215 . 1.425(4) no C214 H214 . .95 no C215 H215 . .95 no C221 C222 . 1.425(4) no C221 C225 . 1.428(4) no C222 C223 . 1.416(4) no C222 H222 . .95 no C223 C224 . 1.412(4) no C223 H223 . .95 no C224 C225 . 1.430(4) no C224 H224 . .95 no C225 H225 . .95 no C231 C232 . 1.386(4) no C231 C236 . 1.388(4) no C232 C233 . 1.387(4) no C232 H232 . .95 no C233 C234 . 1.378(5) no C233 H233 . .95 no C234 C235 . 1.375(5) no C234 H234 . .95 no C235 C236 . 1.396(4) no C235 H235 . .95 no C236 H236 . .95 no C241 C246 . 1.392(4) no C241 C242 . 1.400(4) no C242 C243 . 1.381(4) no C242 H242 . .95 no C243 C244 . 1.393(4) no C243 H243 . .95 no C244 C245 . 1.378(4) no C244 H244 . .95 no C245 C246 . 1.390(4) no C245 H245 . .95 no C246 H246 . .95 no C251 C252 . 1.386(4) no C251 C256 . 1.388(4) no C252 C253 . 1.383(4) no C252 H252 . .95 no C253 C254 . 1.382(4) no C253 H253 . .95 no C254 C255 . 1.386(5) no C254 H254 . .95 no C255 C256 . 1.386(4) no C255 H255 . .95 no C256 H256 . .95 no C261 C266 . 1.386(4) no C261 C262 . 1.401(4) no C262 C263 . 1.383(4) no C262 H262 . .95 no C263 C264 . 1.385(5) no C263 H263 . .95 no C264 C265 . 1.392(4) no C264 H264 . .95 no C265 C266 . 1.383(4) no C265 H265 . .95 no C266 H266 . .95 no N1 C2 . 1.468(3) no N1 H1A . .91 no N1 H1B . .91 no C2 C3 . 1.520(4) no C2 H2A . .99 no C2 H2B . .99 no C3 N4 . 1.455(3) no C3 H3A . .99 no C3 H3B . .99 no N4 H4B . .91 no N4 H4A . .91 no N51 C61 . 1.456(4) no N51 H51B . .91 no N51 H51A . .91 no C61 C71 . 1.526(7) no C61 H61A . .99 no C61 H61B . .99 no C71 N81 . 1.466(4) no C71 H71A . .99 no C71 H71B . .99 no N81 H81A . .91 no N81 H81B . .91 no C62 C72 . 1.524(7) no C62 H62A . .99 no C62 H62B . .99 no C72 N82 . 1.461(6) no C72 H72A . .99 no C72 H72B . .99 no _cod_database_code 2012141