data_2011818
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  233
_journal_page_last  234
_publ_section_title
;
[Bis(tetrahydrofuran-\kO)(meso-5,10,15,20-tetraisopropylporphyrinato-\k^4^N)
iron(III)] perchlorate
;
loop_
_publ_author_name
  'Ohgo, Yoshiki'
  'Saitoh, Takashi'
  'Nakamura, Mikio'
_chemical_formula_moiety  'C40 H52 Fe N4 O2 + , Cl O4 -'
_chemical_formula_sum  'C40 H52 Cl Fe N4 O6'
_chemical_formula_iupac  '[Fe (C32 H36 N4) (C4 H8 O)2] , Cl O4'
_chemical_formula_weight  776.16
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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'
_cell_length_a  10.56(10)
_cell_length_b  32.98(15)
_cell_length_c  11.64(8)
_cell_angle_alpha  90
_cell_angle_beta  92.8(7)
_cell_angle_gamma  90
_cell_volume  405E1(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.274
_diffrn_ambient_temperature  298
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  .25256(5)  .122097(15)  .63416(5)  .04879(18) Uani d . 1 . . Fe
  Cl1  -.21760(18)  .14060(5)  .19720(16)  .1082(5) Uani d . 1 . . Cl
  O1  .4307(3)  .10868(9)  .7364(2)  .0656(7) Uani d . 1 . . O
  O2  .0801(3)  .13103(9)  .5259(3)  .0705(8) Uani d . 1 . . O
  O3  -.2323(7)  .17856(15)  .2445(5)  .188(3) Uani d . 1 . . O
  O4  -.0944(7)  .1341(2)  .1771(8)  .232(4) Uani d . 1 . . O
  O5  -.2488(5)  .10967(16)  .2813(6)  .158(2) Uani d . 1 . . O
  O6  -.2833(15)  .1382(3)  .1071(9)  .344(8) Uani d . 1 . . O
  N1  .3525(3)  .14029(10)  .5079(3)  .0562(8) Uani d . 1 . . N
  N2  .2545(3)  .06553(9)  .5753(3)  .0497(7) Uani d . 1 . . N
  N3  .1525(3)  .10439(10)  .7613(3)  .0521(7) Uani d . 1 . . N
  N4  .2513(3)  .17846(10)  .6933(3)  .0568(8) Uani d . 1 . . N
  C1  .4277(4)  .17498(13)  .5060(4)  .0647(11) Uani d . 1 . . C
  C2  .4947(4)  .17452(17)  .4013(5)  .0819(14) Uani d . 1 . . C
  H2  .5544  .1934  .3795  .098 Uiso calc R 1 . . H
  C3  .4554(5)  .14196(16)  .3409(4)  .0763(13) Uani d . 1 . . C
  H3  .4799  .1353  .2675  .092 Uiso calc R 1 . . H
  C4  .3698(4)  .11889(14)  .4067(3)  .0616(10) Uani d . 1 . . C
  C5  .3237(4)  .07968(14)  .3796(3)  .0606(10) Uani d . 1 . . C
  C6  .2782(4)  .05373(12)  .4647(3)  .0543(9) Uani d . 1 . . C
  C7  .2653(5)  .00991(14)  .4567(4)  .0727(12) Uani d . 1 . . C
  H7  .2745  -.0055  .3908  .087 Uiso calc R 1 . . H
  C8  .2379(4)  -.00453(13)  .5604(4)  .0681(12) Uani d . 1 . . C
  H8  .2278  -.0316  .5801  .082 Uiso calc R 1 . . H
  C9  .2272(3)  .02995(11)  .6354(3)  .0515(9) Uani d . 1 . . C
  C10  .1805(4)  .02860(12)  .7450(3)  .0550(9) Uani d . 1 . . C
  C11  .1364(4)  .06421(12)  .7985(3)  .0556(9) Uani d . 1 . . C
  C12  .0571(4)  .06471(15)  .8936(4)  .0716(12) Uani d . 1 . . C
  H12  .0331  .0423  .9359  .086 Uiso calc R 1 . . H
  C13  .0222(4)  .10415(16)  .9116(4)  .0729(12) Uani d . 1 . . C
  H13  -.0322  .1131  .9668  .087 Uiso calc R 1 . . H
  C14  .0834(4)  .12910(13)  .8315(3)  .0611(10) Uani d . 1 . . C
  C15  .0829(4)  .17203(14)  .8308(4)  .0674(11) Uani d . 1 . . C
  C16  .1681(4)  .19452(13)  .7699(4)  .0663(11) Uani d . 1 . . C
  C17  .1971(6)  .23750(14)  .7855(5)  .0891(16) Uani d . 1 . . C
  H17  .1526  .2557  .8293  .107 Uiso calc R 1 . . H
  C18  .2987(6)  .24612(14)  .7257(5)  .0866(16) Uani d . 1 . . C
  H18  .3396  .2711  .7236  .104 Uiso calc R 1 . . H
  C19  .3337(5)  .20982(12)  .6650(4)  .0680(12) Uani d . 1 . . C
  C20  .4258(4)  .20738(13)  .5853(4)  .0705(13) Uani d . 1 . . C
  C21  .3302(5)  .06221(16)  .2581(4)  .0776(13) Uani d . 1 . . C
  H21  .2725  .0389  .2560  .093 Uiso calc R 1 . . H
  C22  .2748(6)  .0917(2)  .1650(4)  .112(2) Uani d . 1 . . C
  H22A  .1959  .1025  .1890  .168 Uiso calc R 1 . . H
  H22B  .2607  .0774  .0937  .168 Uiso calc R 1 . . H
  H22C  .3335  .1135  .1547  .168 Uiso calc R 1 . . H
  C23  .4593(5)  .04476(18)  .2321(5)  .1011(18) Uani d . 1 . . C
  H23A  .5187  .0665  .2237  .152 Uiso calc R 1 . . H
  H23B  .4521  .0294  .1620  .152 Uiso calc R 1 . . H
  H23C  .4886  .0274  .2941  .152 Uiso calc R 1 . . H
  C24  .1655(4)  -.01377(13)  .7989(4)  .0645(11) Uani d . 1 . . C
  H24  .2150  -.0324  .7532  .077 Uiso calc R 1 . . H
  C25  .0280(5)  -.02952(14)  .7894(5)  .0856(15) Uani d . 1 . . C
  H25A  -.0236  -.0136  .8378  .128 Uiso calc R 1 . . H
  H25B  .0262  -.0574  .8133  .128 Uiso calc R 1 . . H
  H25C  -.0042  -.0274  .7110  .128 Uiso calc R 1 . . H
  C26  .2231(5)  -.01635(16)  .9228(4)  .0860(15) Uani d . 1 . . C
  H26A  .1768  .0011  .9718  .129 Uiso calc R 1 . . H
  H26B  .3102  -.0080  .9241  .129 Uiso calc R 1 . . H
  H26C  .2181  -.0438  .9498  .129 Uiso calc R 1 . . H
  C27  -.0055(5)  .19439(17)  .9093(4)  .0931(16) Uani d D 1 . . C
  H27  -.0566  .1716  .9345  .112 Uiso calc R 1 . . H
  C28  -.1074(7)  .2197(3)  .8510(6)  .198(5) Uani d D 1 . . C
  H28A  -.0932  .2478  .8698  .297 Uiso calc R 1 . . H
  H28B  -.1885  .2115  .8767  .297 Uiso calc R 1 . . H
  H28C  -.1058  .2162  .7692  .297 Uiso calc R 1 . . H
  C29  .0546(6)  .20754(17) 1.0239(4)  .0984(18) Uani d . 1 . . C
  H29A  .1222  .2262 1.0113  .148 Uiso calc R 1 . . H
  H29B  .0876  .1842 1.0647  .148 Uiso calc R 1 . . H
  H29C  -.0080  .2205 1.0683  .148 Uiso calc R 1 . . H
  C30  .5187(5)  .24315(17)  .5793(6)  .110(2) Uani d D 1 . . C
  H30  .4902  .2571  .6478  .132 Uiso calc R 1 . . H
  C31  .4923(6)  .27670(15)  .5000(5)  .1002(18) Uani d . 1 . . C
  H31A  .5522  .2981  .5157  .150 Uiso calc R 1 . . H
  H31B  .4080  .2866  .5097  .150 Uiso calc R 1 . . H
  H31C  .4993  .2674  .4223  .150 Uiso calc R 1 . . H
  C32  .6479(5)  .2327(2)  .6294(9)  .187(5) Uani d D 1 . . C
  H32A  .6992  .2227  .5697  .280 Uiso calc R 1 . . H
  H32B  .6407  .2123  .6874  .280 Uiso calc R 1 . . H
  H32C  .6866  .2565  .6632  .280 Uiso calc R 1 . . H
  C33  .5372(5)  .0885(2)  .6924(5)  .112(2) Uani d . 1 . . C
  H33A  .5755  .1051  .6347  .134 Uiso calc R 1 . . H
  H33B  .5117  .0629  .6576  .134 Uiso calc R 1 . . H
  C34  .6295(6)  .0816(3)  .7935(6)  .131(3) Uani d D 1 . . C
  H34A  .6176  .0551  .8275  .157 Uiso calc R 1 A 1 H
  H34B  .7164  .0841  .7713  .157 Uiso calc R 1 A 1 H
  C35A  .5957(10)  .1147(9)  .874(3)  .228(19) Uani d PD  .43(2) B 1 C
  H35A  .6373  .1399  .8552  .274 Uiso calc PR  .43(2) B 1 H
  H35B  .6188  .1075  .9531  .274 Uiso calc PR  .43(2) B 1 H
  C35B  .5496(13)  .0868(5)  .8959(8)  .113(7) Uani d PD  .57(2) B 2 C
  H35C  .5082  .0616  .9152  .136 Uiso calc PR  .57(2) B 2 H
  H35D  .6000  .0963  .9625  .136 Uiso calc PR  .57(2) B 2 H
  C36  .4548(6)  .1181(2)  .8550(5)  .117(2) Uani d D 1 . . C
  H36A  .4118  .0991  .9034  .140 Uiso calc R 1 C 1 H
  H36B  .4264  .1454  .8718  .140 Uiso calc R 1 C 1 H
  C37  .0397(5)  .16935(15)  .4739(5)  .0883(16) Uani d . 1 . . C
  H37A  .0384  .1675  .3906  .106 Uiso calc R 1 . . H
  H37B  .0967  .1910  .4987  .106 Uiso calc R 1 . . H
  C38  -.0883(7)  .1769(2)  .5129(7)  .121(2) Uani d . 1 . . C
  H38A  -.1428  .1880  .4512  .145 Uiso calc R 1 . . H
  H38B  -.0859  .1956  .5773  .145 Uiso calc R 1 . . H
  C39  -.1345(7)  .1351(3)  .5490(7)  .138(3) Uani d . 1 . . C
  H39A  -.1515  .1350  .6301  .166 Uiso calc R 1 . . H
  H39B  -.2118  .1280  .5053  .166 Uiso calc R 1 . . H
  C40  -.0308(5)  .10559(16)  .5253(5)  .0892(16) Uani d . 1 . . C
  H40A  -.0228  .0850  .5848  .107 Uiso calc R 1 . . H
  H40B  -.0460  .0925  .4513  .107 Uiso calc R 1 . . 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  .0517(3)  .0435(3)  .0510(3)  -.0051(2)  .0009(2)  .0021(2)
  Cl1  .1148(13)  .0931(11)  .1175(13)  .0000(9)  .0170(10)  -.0177(10)
  O1  .0624(18)  .0771(19)  .0567(17)  .0065(15)  -.0022(14)  -.0015(14)
  O2  .0634(18)  .0611(18)  .085(2)  -.0129(14)  -.0176(16)  .0168(15)
  O3  .299(8)  .081(3)  .185(5)  .025(4)  .068(5)  -.014(4)
  O4  .190(7)  .211(7)  .304(10)  .058(5)  .161(7)  .080(6)
  O5  .143(4)  .109(4)  .230(6)  .007(3)  .068(4)  .034(4)
  O6  .52(2)  .256(10)  .235(10)  -.015(11)  -.234(12)  -.040(7)
  N1  .0534(19)  .0572(19)  .058(2)  -.0115(16)  .0019(15)  .0124(16)
  N2  .0531(18)  .0468(17)  .0496(18)  -.0040(14)  .0070(14)  -.0003(14)
  N3  .0536(18)  .0530(18)  .0491(17)  .0022(15)  .0072(14)  -.0005(14)
  N4  .062(2)  .0462(17)  .061(2)  -.0052(16)  -.0088(16)  .0014(15)
  C1  .057(2)  .063(3)  .072(3)  -.015(2)  -.008(2)  .020(2)
  C2  .063(3)  .088(4)  .096(4)  -.019(3)  .013(3)  .033(3)
  C3  .071(3)  .090(4)  .070(3)  -.018(3)  .015(2)  .022(3)
  C4  .058(2)  .077(3)  .051(2)  -.010(2)  .0042(18)  .013(2)
  C5  .056(2)  .077(3)  .049(2)  -.007(2)  .0065(18)  .007(2)
  C6  .056(2)  .059(2)  .050(2)  -.0075(18)  .0120(17)  -.0068(18)
  C7  .090(3)  .064(3)  .068(3)  -.007(2)  .022(2)  -.017(2)
  C8  .089(3)  .050(2)  .067(3)  -.008(2)  .024(2)  -.003(2)
  C9  .051(2)  .047(2)  .057(2)  -.0061(16)  .0040(18)  .0016(17)
  C10  .054(2)  .055(2)  .056(2)  -.0014(18)  .0057(18)  .0065(18)
  C11  .055(2)  .057(2)  .057(2)  -.0026(18)  .0110(18)  .0070(18)
  C12  .077(3)  .072(3)  .065(3)  -.005(2)  .022(2)  .005(2)
  C13  .065(3)  .090(3)  .066(3)  .006(2)  .017(2)  -.007(2)
  C14  .060(2)  .070(3)  .054(2)  .007(2)  .0005(19)  -.009(2)
  C15  .068(3)  .067(3)  .068(3)  .006(2)  -.004(2)  -.017(2)
  C16  .080(3)  .051(2)  .063(3)  .009(2)  -.016(2)  -.008(2)
  C17  .132(5)  .050(3)  .082(3)  .013(3)  -.015(3)  -.009(2)
  C18  .127(5)  .043(2)  .086(3)  -.007(3)  -.023(3)  -.001(2)
  C19  .082(3)  .050(2)  .069(3)  -.011(2)  -.028(2)  .011(2)
  C20  .069(3)  .058(3)  .081(3)  -.019(2)  -.024(2)  .023(2)
  C21  .079(3)  .095(4)  .057(3)  -.017(3)  .014(2)  -.005(2)
  C22  .120(5)  .164(7)  .053(3)  -.020(4)  -.001(3)  .011(3)
  C23  .103(4)  .106(4)  .098(4)  -.016(3)  .046(3)  -.018(3)
  C24  .070(3)  .059(3)  .067(3)  -.003(2)  .017(2)  .010(2)
  C25  .085(3)  .069(3)  .104(4)  -.020(3)  .016(3)  .015(3)
  C26  .092(4)  .087(3)  .081(3)  .011(3)  .008(3)  .030(3)
  C27  .096(4)  .099(4)  .084(4)  .030(3)  .004(3)  -.029(3)
  C28  .140(7)  .314(14)  .145(7)  .125(8)  -.038(6)  -.099(8)
  C29  .131(5)  .084(4)  .081(4)  -.004(3)  .013(3)  -.025(3)
  C30  .097(4)  .092(4)  .133(5)  -.048(3)  -.041(4)  .044(4)
  C31  .123(5)  .067(3)  .111(4)  -.030(3)  -.013(3)  .031(3)
  C32  .081(4)  .127(6)  .351(14)  -.041(4)  -.072(6)  .078(8)
  C33  .070(3)  .172(7)  .093(4)  .037(4)  .004(3)  .001(4)
  C34  .090(4)  .170(7)  .132(6)  .036(4)  -.033(4)  -.006(5)
  C35A  .23(3)  .13(2)  .30(3)  .074(18)  -.20(3)  -.12(2)
  C35B  .117(10)  .150(13)  .068(7)  .061(10)  -.037(6)  -.025(7)
  C36  .125(5)  .127(5)  .087(4)  .024(4)  -.037(4)  -.029(4)
  C37  .087(4)  .075(3)  .100(4)  -.002(3)  -.025(3)  .024(3)
  C38  .109(5)  .104(5)  .146(6)  .025(4)  .002(4)  .000(5)
  C39  .080(4)  .189(8)  .150(7)  .003(5)  .026(4)  .010(6)
  C40  .069(3)  .083(3)  .114(4)  -.024(3)  -.021(3)  .013(3)
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 N1 . 1.946(14) yes
  Fe1 N3 . 1.950(14) yes
  Fe1 N4 . 1.982(9) yes
  Fe1 N2 . 1.988(9) yes
  Fe1 O2 . 2.183(19) yes
  Fe1 O1 . 2.221(19) yes
  Cl1 O6 . 1.231(12) ?
  Cl1 O4 . 1.351(14) ?
  Cl1 O3 . 1.379(7) ?
  Cl1 O5 . 1.462(8) ?
  O1 C33 . 1.423(12) ?
  O1 C36 . 1.426(11) ?
  O2 C40 . 1.441(11) ?
  O2 C37 . 1.456(8) ?
  N1 C1 . 1.393(8) ?
  N1 C4 . 1.393(9) ?
  N2 C6 . 1.380(10) ?
  N2 C9 . 1.403(7) ?
  N3 C14 . 1.387(9) ?
  N3 C11 . 1.407(8) ?
  N4 C16 . 1.387(11) ?
  N4 C19 . 1.402(9) ?
  C1 C20 . 1.413(9) ?
  C1 C2 . 1.439(13) ?
  C2 C3 . 1.338(9) ?
  C2 H2 .  .9300 ?
  C3 C4 . 1.432(10) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.412(8) ?
  C5 C6 . 1.410(9) ?
  C5 C21 . 1.532(11) ?
  C6 C7 . 1.454(9) ?
  C7 C8 . 1.342(10) ?
  C7 H7 .  .9300 ?
  C8 C9 . 1.441(8) ?
  C8 H8 .  .9300 ?
  C9 C10 . 1.391(11) ?
  C10 C11 . 1.419(8) ?
  C10 C24 . 1.543(8) ?
  C11 C12 . 1.420(12) ?
  C12 C13 . 1.371(9) ?
  C12 H12 .  .9300 ?
  C13 C14 . 1.422(10) ?
  C13 H13 .  .9300 ?
  C14 C15 . 1.416(9) ?
  C15 C16 . 1.388(11) ?
  C15 C27 . 1.527(11) ?
  C16 C17 . 1.459(9) ?
  C17 C18 . 1.337(13) ?
  C17 H17 .  .9300 ?
  C18 C19 . 1.447(9) ?
  C18 H18 .  .9300 ?
  C19 C20 . 1.379(13) ?
  C20 C30 . 1.538(9) ?
  C21 C23 . 1.524(14) ?
  C21 C22 . 1.549(11) ?
  C21 H21 .  .9800 ?
  C22 H22A .  .9600 ?
  C22 H22B .  .9600 ?
  C22 H22C .  .9600 ?
  C23 H23A .  .9600 ?
  C23 H23B .  .9600 ?
  C23 H23C .  .9600 ?
  C24 C26 . 1.540(13) ?
  C24 C25 . 1.541(14) ?
  C24 H24 .  .9800 ?
  C25 H25A .  .9600 ?
  C25 H25B .  .9600 ?
  C25 H25C .  .9600 ?
  C26 H26A .  .9600 ?
  C26 H26B .  .9600 ?
  C26 H26C .  .9600 ?
  C27 C28 . 1.499(10) ?
  C27 C29 . 1.511(13) ?
  C27 H27 .  .9800 ?
  C28 H28A .  .9600 ?
  C28 H28B .  .9600 ?
  C28 H28C .  .9600 ?
  C29 H29A .  .9600 ?
  C29 H29B .  .9600 ?
  C29 H29C .  .9600 ?
  C30 C31 . 1.459(9) ?
  C30 C32 . 1.497(13) ?
  C30 H30 .  .9800 ?
  C31 H31A .  .9600 ?
  C31 H31B .  .9600 ?
  C31 H31C .  .9600 ?
  C32 H32A .  .9600 ?
  C32 H32B .  .9600 ?
  C32 H32C .  .9600 ?
  C33 C34 . 1.508(14) ?
  C33 H33A .  .9700 ?
  C33 H33B .  .9700 ?
  C34 C35A . 1.493(8) ?
  C34 C35B . 1.504(12) ?
  C34 H34A .  .9700 ?
  C34 H34B .  .9700 ?
  C35A C36 . 1.498(15) ?
  C35A H35A .  .9700 ?
  C35A H35B .  .9700 ?
  C35B C36 . 1.501(9) ?
  C35B H35C .  .9700 ?
  C35B H35D .  .9700 ?
  C36 H36A .  .9700 ?
  C36 H36B .  .9700 ?
  C37 C38 . 1.468(15) ?
  C37 H37A .  .9700 ?
  C37 H37B .  .9700 ?
  C38 C39 . 1.526(11) ?
  C38 H38A .  .9700 ?
  C38 H38B .  .9700 ?
  C39 C40 . 1.501(12) ?
  C39 H39A .  .9700 ?
  C39 H39B .  .9700 ?
  C40 H40A .  .9700 ?
  C40 H40B .  .9700 ?