data_2200838 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first m93 _journal_page_last m95 _publ_section_title ; cyclo-Decakis(\m-2,2-diphenylacetato-O,O')dodecakis(\m-methoxo)decairon(III)) mixed solvate ; loop_ _publ_author_name 'Kooijman, Huub' 'Spek, Anthony L.' 'Bouwman, Elisabeth' 'Miccich\`e, Fabrizio' 'Warzeska, Sabine T.' 'Reedijk, Jan' _chemical_formula_moiety 'C160 H170 Fe10 O40' _chemical_formula_sum 'C160 H170 Fe10 O40' _chemical_formula_iupac '[Fe10 (C14 H11 O2)10 (C H3 O)20]' _chemical_formula_weight 3291.47 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 12.4268(12) _cell_length_b 18.8782(16) _cell_length_c 19.5576(16) _cell_angle_alpha 82.980(10) _cell_angle_beta 77.686(10) _cell_angle_gamma 82.656(10) _cell_volume 4424.4(7) _cell_formula_units_Z 1 _cell_measurement_temperature 150 _exptl_crystal_density_diffrn 1.235 _diffrn_ambient_temperature 150 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Fe1 .27243(7) .22868(4) 1.05187(4) .0440(3) Uani . . 1.000 Fe Fe2 .38596(7) .23537(4) .89897(4) .0532(3) Uani . . 1.000 Fe Fe3 .53431(8) .15450(4) .78439(4) .0620(3) Uani . . 1.000 Fe Fe4 .67531(8) .01627(4) .74884(4) .0584(3) Uani . . 1.000 Fe Fe5 .75093(7) -.13007(4) .81350(4) .0442(3) Uani . . 1.000 Fe O11 .2990(3) .17064(17) .97046(16) .0470(13) Uani . . 1.000 O O12 .3970(3) .27267(18) .98749(16) .0483(11) Uani . . 1.000 O O21 .5269(3) .17301(18) .88311(16) .0498(13) Uani . . 1.000 O O22 .3775(4) .1885(2) .81577(18) .0672(15) Uani . . 1.000 O O31 .5270(4) .04968(18) .80112(17) .0555(14) Uani . . 1.000 O O32 .6932(3) .11705(18) .76016(18) .0638(14) Uani . . 1.000 O O41 .7340(3) -.02857(17) .83229(16) .0476(13) Uani . . 1.000 O O42 .6505(3) -.08477(18) .75033(17) .0547(14) Uani . . 1.000 O O51 .6352(3) -.16310(17) .89202(16) .0408(11) Uani . . 1.000 O O52 .8387(3) -.17137(18) .88552(17) .0481(12) Uani . . 1.000 O O101 .1591(3) .2966(2) 1.00747(18) .0582(14) Uani . . 1.000 O O102 .2465(3) .3024(2) .89440(18) .0672(16) Uani . . 1.000 O O201 .4661(4) .31626(19) .83888(19) .0724(14) Uani . . 1.000 O O202 .5745(4) .2568(2) .75261(19) .0805(16) Uani . . 1.000 O O301 .5180(4) .1501(2) .68360(18) .0829(16) Uani . . 1.000 O O302 .6266(4) .0494(2) .65520(18) .0756(16) Uani . . 1.000 O O401 .8317(4) -.0017(2) .68881(18) .0703(14) Uani . . 1.000 O O402 .8872(3) -.11053(19) .73759(17) .0572(14) Uani . . 1.000 O O501 .7637(3) -.22763(18) .77654(16) .0493(13) Uani . . 1.000 O O502 .7471(3) -.30137(17) .87623(17) .0461(14) Uani . . 1.000 O C11A .2131(8) .1324(5) .9576(4) .062(3) Uani . . .696(4) C C12 .4332(6) .3404(3) .9930(3) .075(3) Uani . . 1.000 C C21A .6207(8) .1884(5) .9066(5) .069(3) Uani . . .696(4) C C22 .2929(7) .2041(5) .7743(3) .105(3) Uani . . 1.000 C C31A .4379(10) .0178(6) .8070(10) .158(7) Uani . . .696(4) C C32 .7784(6) .1578(3) .7226(4) .095(3) Uani . . 1.000 C C41A .8120(9) .0035(5) .8586(5) .075(4) Uani . . .696(4) C C42 .6230(7) -.1182(4) .6955(4) .095(3) Uani . . 1.000 C C51A .5295(7) -.1819(5) .8812(4) .064(3) Uani . . .696(4) C C52 .9546(5) -.1881(4) .8747(4) .084(3) Uani . . 1.000 C C103 .1654(5) .3173(3) .9433(3) .063(2) Uani . . 1.000 C C104 .0666(6) .3656(4) .9217(3) .082(3) Uani . . 1.000 C C105 .0902(8) .4446(4) .9044(4) .096(3) Uani . . 1.000 C C106 -.0015(8) .4963(5) .9144(4) .131(4) Uani . . 1.000 C C107 .0141(11) .5698(6) .8968(6) .144(4) Uani . . 1.000 C C108 .1177(13) .5889(7) .8751(7) .180(6) Uani . . 1.000 C C109 .2063(11) .5398(5) .8667(7) .190(6) Uani . . 1.000 C C110 .1924(10) .4681(5) .8832(6) .146(4) Uani . . 1.000 C C111 .0366(6) .3337(5) .8609(4) .087(3) Uani . . 1.000 C C112 -.0183(8) .2740(6) .8765(5) .121(4) Uani . . 1.000 C C113 -.0414(8) .2419(6) .8220(5) .143(5) Uani . . 1.000 C C114 -.0100(8) .2683(7) .7531(5) .130(5) Uani . . 1.000 C C115 .0435(7) .3304(6) .7373(4) .117(4) Uani . . 1.000 C C116 .0653(6) .3614(5) .7919(4) .097(3) Uani . . 1.000 C C203 .5387(6) .3124(3) .7835(3) .078(3) Uani . . 1.000 C C204 .5870(7) .3808(4) .7503(4) .104(3) Uani . . 1.000 C C205 .5170(10) .4241(4) .7023(4) .128(3) Uani . . 1.000 C C206 .4150(10) .4059(7) .6992(8) .234(6) Uani . . 1.000 C C207 .3496(11) .4375(9) .6451(9) .303(8) Uani . . 1.000 C C208 .3971(13) .4987(9) .6048(9) .264(7) Uani . . 1.000 C C209 .4950(13) .5162(6) .6067(6) .181(5) Uani . . 1.000 C C210 .5557(10) .4789(4) .6535(4) .145(4) Uani . . 1.000 C C211 .6163(9) .4226(4) .8068(5) .114(3) Uani . . 1.000 C C212 .7147(11) .4078(7) .8251(8) .190(6) Uani . . 1.000 C C213 .7404(11) .4401(8) .8798(9) .221(7) Uani . . 1.000 C C214 .6609(12) .4878(7) .9142(8) .186(6) Uani . . 1.000 C C215 .5623(10) .5030(4) .8966(6) .130(4) Uani . . 1.000 C C216 .5394(8) .4699(4) .8422(4) .122(3) Uani . . 1.000 C C303 .5678(6) .1066(3) .6403(3) .073(3) Uani . . 1.000 C C304 .5549(7) .1239(3) .5638(3) .081(2) Uani . . 1.000 C C305 .5971(6) .1949(4) .5334(3) .078(3) Uani . . 1.000 C C306 .6725(9) .1953(6) .4728(5) .176(5) Uani . . 1.000 C C307 .7116(11) .2539(8) .4403(8) .227(7) Uani . . 1.000 C C308 .6879(9) .3182(7) .4735(7) .150(5) Uani . . 1.000 C C309 .6058(9) .3221(5) .5303(5) .129(4) Uani . . 1.000 C C310 .5602(8) .2561(4) .5613(4) .102(3) Uani . . 1.000 C C311 .4395(8) .1174(4) .5547(3) .088(3) Uani . . 1.000 C C312 .3435(8) .1598(5) .5880(4) .112(3) Uani . . 1.000 C C313 .2367(9) .1546(6) .5768(5) .130(4) Uani . . 1.000 C C314 .2237(11) .1089(7) .5294(6) .164(6) Uani . . 1.000 C C315 .3162(12) .0755(6) .4896(6) .147(5) Uani . . 1.000 C C316 .4175(11) .0823(6) .5007(6) .142(5) Uani . . 1.000 C C403 .9013(6) -.0559(3) .6940(3) .063(2) Uani . . 1.000 C C404 1.0114(6) -.0529(4) .6428(3) .078(2) Uani . . 1.000 C C405 1.0205(6) -.0994(4) .5842(3) .076(3) Uani . . 1.000 C C406 .9820(7) -.1637(4) .5939(4) .106(3) Uani . . 1.000 C C407 .9998(9) -.2071(5) .5400(4) .155(5) Uani . . 1.000 C C408 1.0575(10) -.1802(6) .4722(5) .158(5) Uani . . 1.000 C C409 1.0974(8) -.1160(5) .4644(4) .116(4) Uani . . 1.000 C C410 1.0804(6) -.0764(4) .5179(3) .087(3) Uani . . 1.000 C C411 1.1088(9) -.0740(7) .6795(5) .151(5) Uani . . 1.000 C C412 1.1442(8) -.1446(8) .7013(5) .169(5) Uani . . 1.000 C C413 1.2340(11) -.1691(11) .7309(9) .257(8) Uani . . 1.000 C C414 1.3002(17) -.1280(13) .7293(10) .321(10) Uani . . 1.000 C C415 1.2887(15) -.0626(13) .7022(11) .326(10) Uani . . 1.000 C C416 1.1887(13) -.0387(10) .6724(9) .267(8) Uani . . 1.000 C C503 .7563(5) -.2889(3) .8106(3) .0472(19) Uani . . 1.000 C C504 .7601(6) -.3518(3) .7690(3) .0632(19) Uani . . 1.000 C C505 .8749(7) -.3770(3) .7346(3) .078(3) Uani . . 1.000 C C506 .8982(9) -.4436(4) .7111(4) .124(4) Uani . . 1.000 C C507 1.0007(12) -.4698(7) .6775(6) .164(6) Uani . . 1.000 C C508 1.0854(12) -.4299(7) .6699(7) .190(6) Uani . . 1.000 C C509 1.0715(9) -.3613(6) .6932(6) .187(5) Uani . . 1.000 C C510 .9638(8) -.3377(4) .7253(4) .118(3) Uani . . 1.000 C C511 .6794(8) -.3330(3) .7173(4) .083(3) Uani . . 1.000 C C512 .5708(10) -.3480(5) .7384(6) .148(4) Uani . . 1.000 C C513 .4946(12) -.3267(6) .6940(8) .193(6) Uani . . 1.000 C C514 .5360(15) -.2923(6) .6267(9) .191(6) Uani . . 1.000 C C515 .6415(12) -.2784(6) .6062(6) .152(5) Uani . . 1.000 C C516 .7160(9) -.2974(4) .6514(4) .114(3) Uani . . 1.000 C C11B .3198(17) .0941(11) .9716(10) .0610 Uiso . . .304(4) C C21B .5560(17) .1179(11) .9380(11) .0700 Uiso . . .304(4) C C31B .469(3) .013(2) .871(2) .1570 Uiso . . .304(4) C C41B .7069(19) -.0030(12) .8996(11) .0750 Uiso . . .304(4) C C51B .5432(16) -.1179(11) .9245(10) .0640 Uiso . . .304(4) C H12C .43360 .34500 1.04230 .1120 Uiso calc R 1.000 H H21A .61560 .16980 .95600 .1040 Uiso calc R .696(4) H H11A .24680 .09210 .93040 .0920 Uiso calc R .696(4) H H11B .16520 .16500 .93120 .0920 Uiso calc R .696(4) H H11C .16910 .11420 1.00260 .0920 Uiso calc R .696(4) H H12A .38270 .37920 .97550 .1120 Uiso calc R 1.000 H H12B .50820 .34320 .96480 .1120 Uiso calc R 1.000 H H31A .45630 -.02560 .78220 .2350 Uiso calc R .696(4) H H31B .38270 .05040 .78640 .2350 Uiso calc R .696(4) H H31C .40770 .00480 .85690 .2350 Uiso calc R .696(4) H H32A .84690 .12590 .71040 .1420 Uiso calc R 1.000 H H32B .79040 .19350 .75190 .1420 Uiso calc R 1.000 H H32C .75720 .18220 .67960 .1420 Uiso calc R 1.000 H H41A .79780 .05590 .85120 .1120 Uiso calc R .696(4) H H41B .88700 -.01180 .83380 .1120 Uiso calc R .696(4) H H41C .80520 -.01130 .90900 .1120 Uiso calc R .696(4) H H42A .57210 -.08490 .67200 .1420 Uiso calc R 1.000 H H21B .62340 .24050 .90180 .1040 Uiso calc R .696(4) H H21C .68800 .16580 .87810 .1040 Uiso calc R .696(4) H H22A .31630 .23960 .73470 .1580 Uiso calc R 1.000 H H22B .22370 .22330 .80350 .1580 Uiso calc R 1.000 H H22C .28130 .16000 .75640 .1580 Uiso calc R 1.000 H H52A .97620 -.20340 .92010 .1250 Uiso calc R 1.000 H H52B .99090 -.14550 .85260 .1250 Uiso calc R 1.000 H H52C .97720 -.22690 .84400 .1250 Uiso calc R 1.000 H H104 .00240 .36310 .96230 .0980 Uiso calc R 1.000 H H106 -.07360 .48230 .93290 .1570 Uiso calc R 1.000 H H107 -.04780 .60520 .90020 .1720 Uiso calc R 1.000 H H108 .12820 .63840 .86550 .2150 Uiso calc R 1.000 H H109 .27840 .55440 .84960 .2280 Uiso calc R 1.000 H H110 .25610 .43400 .87960 .1750 Uiso calc R 1.000 H H112 -.04040 .25480 .92390 .1450 Uiso calc R 1.000 H H113 -.08020 .20040 .83280 .1710 Uiso calc R 1.000 H H114 -.02470 .24450 .71650 .1560 Uiso calc R 1.000 H H115 .06430 .35060 .69010 .1410 Uiso calc R 1.000 H H116 .10170 .40390 .78170 .1160 Uiso calc R 1.000 H H204 .65920 .36550 .71920 .1250 Uiso calc R 1.000 H H206 .38380 .37050 .73400 .2800 Uiso calc R 1.000 H H207 .28510 .41950 .63830 .3630 Uiso calc R 1.000 H H208 .35510 .52840 .57490 .3170 Uiso calc R 1.000 H H209 .52450 .55480 .57560 .2170 Uiso calc R 1.000 H H210 .62770 .49170 .65200 .1740 Uiso calc R 1.000 H H212 .76880 .37470 .80060 .2280 Uiso calc R 1.000 H H213 .81060 .42910 .89260 .2650 Uiso calc R 1.000 H H214 .67660 .51050 .95120 .2230 Uiso calc R 1.000 H H215 .50800 .53610 .92100 .1570 Uiso calc R 1.000 H H216 .46880 .48050 .82970 .1460 Uiso calc R 1.000 H H304 .60450 .08640 .53680 .0970 Uiso calc R 1.000 H H306 .69820 .15120 .45300 .2110 Uiso calc R 1.000 H H307 .75610 .25350 .39430 .2730 Uiso calc R 1.000 H H308 .72920 .35780 .45590 .1800 Uiso calc R 1.000 H H309 .57870 .36640 .54930 .1550 Uiso calc R 1.000 H H310 .50300 .25660 .60220 .1220 Uiso calc R 1.000 H H312 .35210 .19290 .61900 .1340 Uiso calc R 1.000 H H313 .17420 .18200 .60150 .1560 Uiso calc R 1.000 H H314 .15180 .10080 .52460 .1960 Uiso calc R 1.000 H H315 .30890 .04750 .45390 .1770 Uiso calc R 1.000 H H316 .47940 .06150 .46940 .1700 Uiso calc R 1.000 H H404 1.01590 -.00230 .62140 .0930 Uiso calc R 1.000 H H406 .94160 -.17970 .63890 .1270 Uiso calc R 1.000 H H407 .97450 -.25340 .54750 .1860 Uiso calc R 1.000 H H408 1.06760 -.20740 .43310 .1900 Uiso calc R 1.000 H H409 1.13810 -.09880 .41990 .1390 Uiso calc R 1.000 H H410 1.10970 -.03140 .51110 .1050 Uiso calc R 1.000 H H412 1.10060 -.18010 .69470 .2030 Uiso calc R 1.000 H H413 1.24330 -.21700 .75200 .3080 Uiso calc R 1.000 H H414 1.36380 -.14420 .74890 .3860 Uiso calc R 1.000 H H415 1.34250 -.03080 .70120 .3910 Uiso calc R 1.000 H H416 1.18540 .00690 .64600 .3210 Uiso calc R 1.000 H H504 .73140 -.39220 .80320 .0760 Uiso calc R 1.000 H H506 .83970 -.47340 .71860 .1490 Uiso calc R 1.000 H H507 1.01200 -.51540 .65970 .1970 Uiso calc R 1.000 H H508 1.15730 -.44880 .64800 .2280 Uiso calc R 1.000 H H509 1.13130 -.33300 .68760 .2250 Uiso calc R 1.000 H H510 .95090 -.29150 .74180 .1420 Uiso calc R 1.000 H H512 .54730 -.37290 .78320 .1780 Uiso calc R 1.000 H H513 .41890 -.33500 .70850 .2310 Uiso calc R 1.000 H H514 .48700 -.27860 .59500 .2290 Uiso calc R 1.000 H H515 .66610 -.25550 .56050 .1830 Uiso calc R 1.000 H H516 .79040 -.28610 .63740 .1370 Uiso calc R 1.000 H H42B .58750 -.16160 .71560 .1420 Uiso calc R 1.000 H H42C .69070 -.13110 .66130 .1420 Uiso calc R 1.000 H H51A .48470 -.19850 .92650 .0950 Uiso calc R .696(4) H H51B .54360 -.22010 .84980 .0950 Uiso calc R .696(4) H H51C .48950 -.13960 .86010 .0950 Uiso calc R .696(4) H H11D .24920 .07310 .98170 .0920 Uiso calc R .304(4) H H11E .36180 .07530 1.00820 .0920 Uiso calc R .304(4) H H11F .36260 .08130 .92580 .0920 Uiso calc R .304(4) H H21D .63520 .10150 .92620 .1040 Uiso calc R .304(4) H H21E .51300 .07720 .94120 .1040 Uiso calc R .304(4) H H21F .53930 .13830 .98330 .1040 Uiso calc R .304(4) H H31D .43090 .04950 .90150 .2350 Uiso calc R .304(4) H H31E .52400 -.01750 .89320 .2350 Uiso calc R .304(4) H H31F .41500 -.01640 .86170 .2350 Uiso calc R .304(4) H H41D .76260 .02760 .90400 .1120 Uiso calc R .304(4) H H41E .70540 -.04380 .93590 .1120 Uiso calc R .304(4) H H41F .63390 .02480 .90560 .1120 Uiso calc R .304(4) H H51D .47470 -.13290 .91650 .0950 Uiso calc R .304(4) H H51E .55030 -.06810 .90440 .0950 Uiso calc R .304(4) H H51F .54120 -.12130 .97520 .0950 Uiso calc R .304(4) 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 .0642(6) .0314(4) .0294(4) .0070(4) -.0046(4) .0030(3) Fe2 .0879(7) .0296(5) .0305(4) .0104(4) .0006(4) .0031(3) Fe3 .1128(8) .0301(5) .0278(4) .0158(5) .0025(4) .0030(3) Fe4 .1044(7) .0287(5) .0296(4) .0134(5) -.0008(4) .0024(3) Fe5 .0676(6) .0292(4) .0298(4) .0042(4) -.0054(4) .0034(3) O11 .077(3) .031(2) .0300(18) -.0001(18) -.0094(17) .0001(15) O12 .071(2) .031(2) .0353(19) .0029(18) .0015(17) -.0035(15) O21 .082(3) .029(2) .0292(18) .0089(19) .0020(18) -.0057(15) O22 .110(3) .054(3) .0290(19) .025(2) -.013(2) -.0076(17) O31 .100(3) .026(2) .0318(19) .011(2) -.0064(19) .0012(15) O32 .106(3) .027(2) .039(2) .003(2) .021(2) -.0003(16) O41 .080(3) .0288(19) .0272(18) -.0021(18) -.0002(17) .0013(14) O42 .095(3) .029(2) .036(2) .0164(19) -.0200(19) .0011(15) O51 .049(2) .0274(19) .0394(19) .0064(17) -.0046(16) .0046(15) O52 .057(2) .046(2) .038(2) -.0027(19) -.0098(17) .0059(16) O101 .073(3) .053(2) .036(2) .020(2) -.0053(18) .0073(18) O102 .093(3) .056(3) .034(2) .030(2) -.003(2) .0114(18) O201 .114(3) .027(2) .049(2) .012(2) .028(2) .0043(17) O202 .142(4) .029(2) .041(2) .016(2) .026(2) .0078(17) O301 .163(4) .040(2) .026(2) .036(3) -.006(2) .0021(17) O302 .143(4) .040(2) .031(2) .027(2) -.014(2) .0024(17) O401 .115(3) .033(2) .040(2) .012(2) .017(2) .0078(18) O402 .080(3) .041(2) .038(2) .002(2) .0064(19) .0042(17) O501 .082(3) .0264(19) .0339(19) .0108(18) -.0108(18) .0003(15) O502 .074(3) .027(2) .0298(19) .0118(18) -.0061(18) .0013(15) C11A .087(7) .056(6) .044(5) -.014(5) -.014(4) -.006(4) C12 .114(6) .046(4) .058(4) -.027(4) .012(4) -.012(3) C21A .077(6) .068(7) .056(5) .004(5) .006(4) -.024(5) C22 .130(6) .133(7) .050(4) .038(6) -.033(4) -.027(4) C31A .088(7) .040(7) .31(2) .002(6) .044(11) -.031(10) C32 .131(6) .033(4) .092(5) -.005(4) .041(5) -.008(4) C41A .123(9) .034(5) .068(6) -.004(5) -.025(6) -.002(4) C42 .155(7) .062(5) .082(5) .025(5) -.076(5) -.012(4) C51A .070(6) .047(6) .065(6) -.004(5) -.006(5) .014(4) C52 .059(4) .111(6) .076(5) -.015(4) -.019(4) .025(4) C103 .078(4) .054(4) .043(3) .018(3) -.006(3) .008(3) C104 .087(5) .091(4) .053(4) .039(4) -.017(3) .006(3) C105 .129(6) .081(4) .067(5) .051(4) -.042(5) .007(4) C106 .168(7) .107(6) .102(6) .088(6) -.056(6) -.007(5) C107 .202(9) .102(6) .122(8) .099(7) -.084(8) -.019(6) C108 .226(11) .093(7) .202(12) .074(7) -.070(12) .010(7) C109 .194(9) .063(6) .281(14) .035(6) -.030(10) .025(8) C110 .152(7) .067(5) .202(10) .033(5) -.045(8) .020(6) C111 .087(5) .107(6) .054(4) .025(4) -.014(4) .011(4) C112 .145(8) .136(8) .075(5) -.015(6) -.017(5) .007(5) C113 .145(8) .189(10) .098(6) -.042(7) -.019(6) -.010(6) C114 .096(7) .210(11) .090(5) -.020(6) -.023(5) -.022(6) C115 .091(7) .189(10) .065(5) -.002(6) -.016(5) .003(5) C116 .094(6) .132(7) .057(4) .005(5) -.025(4) .020(4) C203 .122(6) .032(3) .054(4) .007(3) .024(4) .008(3) C204 .142(6) .037(4) .091(5) .006(4) .056(4) .006(3) C205 .184(8) .044(4) .098(5) .025(5) .060(5) .031(4) C206 .128(8) .187(11) .288(13) .036(7) .026(7) .187(10) C207 .154(10) .291(15) .354(16) .028(8) -.002(9) .255(13) C208 .200(12) .191(12) .281(14) .073(9) .051(10) .172(11) C209 .257(12) .077(7) .127(8) .038(8) .072(8) .059(6) C210 .266(10) .046(5) .078(6) -.010(6) .051(6) .011(4) C211 .143(7) .034(4) .125(6) -.008(5) .059(5) -.005(4) C212 .140(8) .154(10) .267(14) -.003(8) .027(8) -.124(10) C213 .147(9) .199(12) .327(16) -.017(8) .002(9) -.157(11) C214 .193(11) .129(10) .223(12) -.036(9) .043(9) -.095(9) C215 .184(9) .035(5) .139(8) -.027(6) .056(7) -.018(5) C216 .172(7) .034(4) .112(6) -.005(5) .068(5) -.001(4) C303 .136(6) .042(4) .029(3) .020(4) -.008(3) .000(3) C304 .142(5) .054(4) .026(3) .035(4) .000(3) .002(3) C305 .087(5) .082(4) .045(4) .024(4) -.004(3) .020(3) C306 .168(9) .124(7) .143(8) .072(6) .073(7) .079(6) C307 .177(11) .149(9) .256(14) .028(9) .098(10) .072(8) C308 .118(8) .150(8) .169(10) -.049(7) -.035(6) .087(7) C309 .196(10) .110(6) .099(6) -.053(7) -.073(6) .039(5) C310 .188(8) .068(4) .046(4) -.029(5) -.020(4) .019(3) C311 .149(6) .063(5) .045(4) -.003(4) -.004(4) -.013(3) C312 .142(6) .115(7) .077(5) -.004(6) -.021(5) -.016(5) C313 .128(6) .169(9) .088(6) -.008(7) -.006(6) -.025(5) C314 .177(9) .173(11) .150(10) -.080(8) .003(8) -.049(7) C315 .212(11) .115(8) .130(9) -.002(9) -.061(8) -.041(6) C316 .195(9) .118(8) .117(7) .035(8) -.050(7) -.047(6) C403 .104(4) .038(4) .037(3) -.003(3) .002(3) .001(3) C404 .095(4) .063(4) .056(4) -.001(4) .010(3) .020(3) C405 .090(5) .048(4) .060(4) .033(3) .017(3) .018(3) C406 .143(7) .070(5) .072(5) .003(5) .046(5) -.012(4) C407 .247(11) .098(7) .087(6) -.033(7) .063(7) -.031(5) C408 .233(11) .112(7) .090(6) -.013(7) .070(7) -.038(5) C409 .154(8) .078(5) .072(5) .037(5) .033(5) .013(4) C410 .096(5) .071(5) .061(4) .032(4) .020(4) .015(3) C411 .132(6) .196(10) .121(7) -.083(6) -.039(6) .093(7) C412 .091(7) .249(10) .114(7) .043(7) .012(5) .068(8) C413 .101(9) .372(17) .238(13) -.031(9) -.014(9) .179(13) C414 .222(15) .43(2) .293(16) -.118(13) -.124(13) .250(16) C415 .197(12) .41(2) .38(2) -.112(14) -.167(13) .200(17) C416 .196(12) .345(15) .280(15) -.119(11) -.142(11) .158(13) C503 .067(4) .028(3) .041(3) .012(3) -.010(3) -.001(2) C504 .114(4) .029(3) .044(3) .004(3) -.017(3) -.003(2) C505 .130(5) .038(4) .045(4) .030(4) .002(4) .007(3) C506 .182(8) .077(5) .098(6) .042(5) -.007(6) -.047(5) C507 .207(11) .123(9) .130(9) .086(7) -.002(9) -.051(8) C508 .196(10) .131(10) .164(10) .067(8) .082(10) .003(8) C509 .160(7) .114(8) .201(11) .032(6) .106(8) .023(7) C510 .125(6) .065(5) .119(7) .026(4) .051(6) .002(5) C511 .160(6) .032(4) .072(4) .002(4) -.061(5) -.004(3) C512 .194(8) .074(6) .220(9) -.065(7) -.139(7) .043(6) C513 .244(10) .100(8) .292(13) -.067(8) -.191(10) .050(9) C514 .323(13) .075(7) .244(12) -.048(10) -.215(12) .018(7) C515 .301(13) .080(7) .107(7) .007(9) -.126(8) -.009(5) C516 .219(8) .070(5) .063(4) .019(5) -.064(5) -.015(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe1 Fe2 . . 3.0170(11) yes Fe2 Fe3 . . 3.0175(12) yes Fe3 Fe4 . . 3.0196(12) yes Fe4 Fe5 . . 3.0172(11) yes Fe5 Fe1 . 2_657 3.0161(11) yes Fe1 O11 . . 1.989(3) no Fe1 O12 . . 1.978(4) no Fe1 O101 . . 2.042(4) no Fe1 O51 . 2_657 1.974(4) no Fe1 O52 . 2_657 1.978(4) no Fe1 O502 . 2_657 2.040(3) no Fe2 O11 . . 1.973(3) no Fe2 O12 . . 1.984(3) no Fe2 O21 . . 1.970(4) no Fe2 O22 . . 1.972(4) no Fe2 O102 . . 2.022(4) no Fe2 O201 . . 2.039(4) no Fe3 O21 . . 1.985(3) no Fe3 O22 . . 1.963(5) no Fe3 O31 . . 1.976(4) no Fe3 O32 . . 1.987(4) no Fe3 O202 . . 2.046(4) no Fe3 O301 . . 2.037(4) no Fe4 O31 . . 1.974(5) no Fe4 O32 . . 1.988(4) no Fe4 O41 . . 1.981(3) no Fe4 O42 . . 1.967(4) no Fe4 O302 . . 2.051(4) no Fe4 O401 . . 2.056(5) no Fe5 O41 . . 1.972(3) no Fe5 O42 . . 1.985(4) no Fe5 O51 . . 1.967(3) no Fe5 O52 . . 1.988(4) no Fe5 O402 . . 2.040(4) no Fe5 O501 . . 2.035(3) no O11 C11A . . 1.442(11) no O11 C11B . . 1.43(2) no O12 C12 . . 1.432(7) no O21 C21A . . 1.415(11) no O21 C21B . . 1.47(2) no O22 C22 . . 1.441(9) no O31 C31A . . 1.304(14) no O31 C31B . . 1.53(4) no O32 C32 . . 1.411(8) no O41 C41A . . 1.418(11) no O41 C41B . . 1.42(2) no O42 C42 . . 1.429(9) no O51 C51A . . 1.467(10) no O51 C51B . . 1.42(2) no O52 C52 . . 1.410(8) no O101 C103 . . 1.257(7) no O102 C103 . . 1.262(7) no O201 C203 . . 1.256(7) no O202 C203 . . 1.259(7) no O301 C303 . . 1.261(7) no O302 C303 . . 1.264(7) no O401 C403 . . 1.261(8) no O402 C403 . . 1.260(7) no O501 C503 . . 1.266(7) no O502 C503 . . 1.260(7) no C103 C104 . . 1.536(10) no C104 C105 . . 1.540(11) no C104 C111 . . 1.529(10) no C105 C106 . . 1.399(13) no C105 C110 . . 1.362(16) no C106 C107 . . 1.416(15) no C107 C108 . . 1.35(2) no C108 C109 . . 1.341(19) no C109 C110 . . 1.377(14) no C111 C112 . . 1.361(14) no C111 C116 . . 1.375(11) no C11A H11C . . .9800 no C11A H11A . . .9796 no C11A H11B . . .9795 no C11B H11D . . .9807 no C11B H11E . . .9801 no C11B H11F . . .9800 no C12 H12A . . .9800 no C112 C113 . . 1.385(14) no C12 H12B . . .9807 no C12 H12C . . .9797 no C113 C114 . . 1.370(14) no C114 C115 . . 1.391(16) no C115 C116 . . 1.369(12) no C21A H21C . . .9799 no C21A H21A . . .9785 no C21A H21B . . .9807 no C21B H21D . . .9800 no C21B H21E . . .9792 no C21B H21F . . .9802 no C22 H22C . . .9797 no C22 H22B . . .9790 no C22 H22A . . .9800 no C31A H31A . . .9802 no C31A H31B . . .9803 no C31A H31C . . .9810 no C31B H31D . . .9754 no C31B H31F . . .9815 no C31B H31E . . .9757 no C32 H32B . . .9805 no C32 H32A . . .9806 no C32 H32C . . .9786 no C41A H41C . . .9798 no C41A H41A . . .9808 no C41A H41B . . .9798 no C41B H41D . . .9798 no C41B H41E . . .9808 no C41B H41F . . .9798 no C42 H42B . . .9799 no C42 H42C . . .9808 no C42 H42A . . .9789 no C51A H51C . . .9801 no C51A H51B . . .9787 no C51A H51A . . .9795 no C51B H51E . . .9809 no C51B H51D . . .9790 no C51B H51F . . .9810 no C52 H52A . . .9813 no C52 H52B . . .9806 no C52 H52C . . .9792 no C203 C204 . . 1.509(10) no C204 C211 . . 1.560(12) no C104 H104 . . .9997 no C204 C205 . . 1.512(13) no C205 C206 . . 1.370(18) no C205 C210 . . 1.379(12) no C206 C207 . . 1.49(2) no C106 H106 . . .9500 no C107 H107 . . .9489 no C207 C208 . . 1.43(2) no C108 H108 . . .9504 no C208 C209 . . 1.31(2) no C109 H109 . . .9505 no C209 C210 . . 1.380(17) no C110 H110 . . .9503 no C211 C212 . . 1.333(18) no C211 C216 . . 1.357(12) no C112 H112 . . .9492 no C212 C213 . . 1.40(2) no C113 H113 . . .9506 no C213 C214 . . 1.37(2) no C214 C215 . . 1.33(2) no C114 H114 . . .9503 no C215 C216 . . 1.393(14) no C115 H115 . . .9496 no C116 H116 . . .9504 no C303 C304 . . 1.530(8) no C304 C305 . . 1.509(10) no C304 C311 . . 1.504(13) no C204 H204 . . 1.0011 no C305 C310 . . 1.325(11) no C305 C306 . . 1.345(12) no C306 C307 . . 1.303(19) no C206 H206 . . .9501 no C307 C308 . . 1.41(2) no C207 H207 . . .9496 no C308 C309 . . 1.341(16) no C208 H208 . . .9508 no C209 H209 . . .9488 no C309 C310 . . 1.446(13) no C210 H210 . . .9498 no C311 C312 . . 1.428(13) no C311 C316 . . 1.403(14) no C312 C313 . . 1.408(15) no C212 H212 . . .9489 no C213 H213 . . .9492 no C313 C314 . . 1.387(16) no C314 C315 . . 1.370(19) no C214 H214 . . .9501 no C215 H215 . . .9493 no C315 C316 . . 1.35(2) no C216 H216 . . .9509 no C403 C404 . . 1.516(10) no C404 C405 . . 1.504(9) no C404 C411 . . 1.522(13) no C304 H304 . . 1.0005 no C405 C406 . . 1.339(11) no C405 C410 . . 1.399(9) no C406 C407 . . 1.377(11) no C306 H306 . . .9503 no C307 H307 . . .9506 no C407 C408 . . 1.433(13) no C408 C409 . . 1.347(15) no C308 H308 . . .9490 no C309 H309 . . .9495 no C409 C410 . . 1.325(11) no C310 H310 . . .9502 no C411 C416 . . 1.24(2) no C411 C412 . . 1.394(19) no C412 C413 . . 1.368(19) no C312 H312 . . .9522 no C413 C414 . . 1.19(3) no C313 H313 . . .9500 no C414 C415 . . 1.29(3) no C314 H314 . . .9512 no C315 H315 . . .9511 no C415 C416 . . 1.48(3) no C316 H316 . . .9494 no C503 C504 . . 1.510(8) no C504 C505 . . 1.486(11) no C504 C511 . . 1.552(11) no C404 H404 . . .9984 no C505 C510 . . 1.377(12) no C505 C506 . . 1.366(9) no C506 C507 . . 1.364(17) no C406 H406 . . .9504 no C407 H407 . . .9506 no C507 C508 . . 1.34(2) no C408 H408 . . .9501 no C508 C509 . . 1.403(17) no C409 H409 . . .9507 no C509 C510 . . 1.393(15) no C410 H410 . . .9501 no C511 C512 . . 1.380(16) no C511 C516 . . 1.391(11) no C412 H412 . . .9503 no C512 C513 . . 1.407(19) no C413 H413 . . .9507 no C513 C514 . . 1.42(2) no C514 C515 . . 1.34(2) no C414 H414 . . .9507 no C515 C516 . . 1.398(17) no C415 H415 . . .9497 no C416 H416 . . .9490 no C504 H504 . . .9997 no C506 H506 . . .9515 no C507 H507 . . .9505 no C508 H508 . . .9496 no C509 H509 . . .9498 no C510 H510 . . .9495 no C512 H512 . . .9483 no C513 H513 . . .9502 no C514 H514 . . .9506 no C515 H515 . . .9497 no C516 H516 . . .9505 no