#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011764.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_2011764
loop_
_publ_author_name
'Ding, Li'
'Wagner, Matthias'
'Bolte, Michael'
_publ_section_title
;
Pseudopolymorphism of
[2,5-bis(2-pyridyl)pyrazine]ferrocenyl(methyl)boron
hexafluorophosphate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              162
_journal_page_last               164
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe(C5 H5 )(C20 H17 BN4 )]PF6 , 0.5C2 H3 N'
_chemical_formula_moiety         'C25 H22 B Fe N4 + , F6 P - , 0.5C2 H3 N'
_chemical_formula_sum            'C26 H23.5 B F6 Fe N4.5 P'
_chemical_formula_weight         610.62
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.550(10)
_cell_angle_beta                 99.470(10)
_cell_angle_gamma                92.030(10)
_cell_formula_units_Z            4
_cell_length_a                   8.0110(10)
_cell_length_b                   16.6300(10)
_cell_length_c                   20.3840(10)
_cell_measurement_temperature    173(2)
_cell_volume                     2643.8(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.534
_[local]_cod_chemical_formula_sum_orig 'C26 H23.50 B F6 Fe N4.50 P'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               2011764
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
P1 .8762(2) -.18637(10) .12284(8) .0376(4) Uani d D 1 . . P
F1 .7633(5) -.1250(2) .1604(2) .0822(14) Uani d D 1 . . F
F2 1.0233(5) -.1710(2) .18700(17) .0679(12) Uani d D 1 . . F
F3 .7932(5) -.2597(2) .15129(18) .0649(11) Uani d D 1 . . F
F4 .7298(4) -.2017(2) .05819(16) .0530(10) Uani d D 1 . . F
F5 .9598(5) -.1139(2) .09379(18) .0614(11) Uani d D 1 . . F
F6 .9878(4) -.2488(2) .08537(17) .0506(10) Uani d D 1 . . F
Fe1 .32506(10) .69510(5) .81642(4) .0269(2) Uani d . 1 . . Fe
B1 .2158(8) .8118(3) .9472(3) .0256(15) Uani d . 1 . . B
C1 .0160(7) .8070(3) .9235(3) .0335(14) Uani d . 1 . . C
H1A -.0397 .8189 .9629 .050 Uiso calc R 1 . . H
H1B -.0220 .7522 .8996 .050 Uiso calc R 1 . . H
H1C -.0136 .8470 .8933 .050 Uiso calc R 1 . . H
C11 .3334(7) .7957(3) .8914(2) .0252(13) Uani d . 1 . . C
C12 .2989(7) .8174(3) .8250(3) .0296(14) Uani d . 1 . . C
H12 .2003 .8421 .8069 .036 Uiso calc R 1 . . H
C13 .4354(7) .7959(3) .7909(3) .0304(14) Uani d . 1 . . C
H13 .4446 .8043 .7465 .037 Uiso calc R 1 . . H
C14 .5546(7) .7599(3) .8343(3) .0319(14) Uani d . 1 . . C
H14 .6581 .7392 .8243 .038 Uiso calc R 1 . . H
C15 .4933(6) .7598(3) .8959(3) .0243(12) Uani d . 1 . . C
H15 .5497 .7391 .9341 .029 Uiso calc R 1 . . H
N21 .2747(5) .8971(2) .9970(2) .0247(10) Uani d . 1 . . N
C22 .3397(6) .8878(3) 1.0610(2) .0232(12) Uani d . 1 . . C
C23 .3912(7) .9538(3) 1.1106(3) .0313(14) Uani d . 1 . . C
H23 .4376 .9466 1.1552 .038 Uiso calc R 1 . . H
C24 .3734(7) 1.0307(3) 1.0937(3) .0377(15) Uani d . 1 . . C
H24 .4073 1.0772 1.1270 .045 Uiso calc R 1 . . H
C25 .3067(7) 1.0406(3) 1.0287(3) .0367(15) Uani d . 1 . . C
H25 .2943 1.0936 1.0173 .044 Uiso calc R 1 . . H
C26 .2583(7) .9727(3) .9804(3) .0319(14) Uani d . 1 . . C
H26 .2133 .9790 .9355 .038 Uiso calc R 1 . . H
N31 .2702(5) .7579(2) 1.0049(2) .0221(10) Uani d . 1 . . N
C32 .3358(6) .8014(3) 1.0652(2) .0239(12) Uani d . 1 . . C
C33 .3830(7) .7614(3) 1.1202(3) .0299(13) Uani d . 1 . . C
H33 .4287 .7925 1.1627 .036 Uiso calc R 1 . . H
N34 .3657(6) .6811(3) 1.1145(2) .0302(11) Uani d . 1 . . N
C35 .3008(7) .6389(3) 1.0538(3) .0259(12) Uani d . 1 . . C
C36 .2528(6) .6771(3) .9981(3) .0266(13) Uani d . 1 . . C
H36 .2079 .6458 .9555 .032 Uiso calc R 1 . . H
N41 .2243(7) .5100(3) .9844(2) .0460(14) Uani d . 1 . . N
C42 .2754(7) .5491(3) 1.0479(3) .0303(13) Uani d . 1 . . C
C43 .3003(8) .5105(3) 1.1034(3) .0405(16) Uani d . 1 . . C
H43 .3380 .5404 1.1471 .049 Uiso calc R 1 . . H
C44 .2693(8) .4268(4) 1.0941(3) .0437(17) Uani d . 1 . . C
H44 .2843 .3984 1.1316 .052 Uiso calc R 1 . . H
C45 .2166(8) .3853(3) 1.0303(3) .0461(17) Uani d . 1 . . C
H45 .1939 .3279 1.0226 .055 Uiso calc R 1 . . H
C46 .1974(9) .4294(4) .9776(3) .0539(19) Uani d . 1 . . C
H46 .1626 .4002 .9334 .065 Uiso calc R 1 . . H
C51 .1285(8) .6120(3) .8168(3) .0365(15) Uani d . 1 . . C
H51 .0486 .6162 .8467 .044 Uiso calc R 1 . . H
C52 .2839(8) .5752(3) .8270(3) .0348(14) Uani d . 1 . . C
H52 .3277 .5507 .8649 .042 Uiso calc R 1 . . H
C53 .3637(8) .5809(3) .7706(3) .0363(15) Uani d . 1 . . C
H53 .4699 .5605 .7640 .044 Uiso calc R 1 . . H
C54 .2567(8) .6227(3) .7257(3) .0403(16) Uani d . 1 . . C
H54 .2791 .6353 .6839 .048 Uiso calc R 1 . . H
C55 .1107(7) .6421(3) .7544(3) .0384(15) Uani d . 1 . . C
H55 .0180 .6701 .7354 .046 Uiso calc R 1 . . H
Fe1A .29546(11) .36110(5) .43447(4) .0362(2) Uani d . 1 . . Fe
B1A .1943(8) .2085(4) .5129(3) .0320(16) Uani d . 1 . . B
C1A .2509(8) .1357(3) .4633(3) .0428(16) Uani d . 1 . . C
H1A1 .2663 .0879 .4859 .064 Uiso calc R 1 . . H
H1A2 .3579 .1521 .4502 .064 Uiso calc R 1 . . H
H1A3 .1633 .1224 .4230 .064 Uiso calc R 1 . . H
P1A .3785(3) -.00886(12) .66864(10) .0578(5) Uani d D 1 . . P
F1A .2255(14) .0400(9) .6694(11) .154(9) Uani d PD .574(15) A 1 F
F2A .4979(17) .0701(7) .7063(6) .085(4) Uani d PD .574(15) A 1 F
F3A .3690(18) -.0310(7) .7391(5) .083(4) Uani d PD .574(15) A 1 F
F4A .282(3) -.0892(9) .6359(7) .156(10) Uani d PD .574(15) A 1 F
F5A .419(2) .0155(11) .6014(4) .147(7) Uani d PD .574(15) A 1 F
F6A .5522(13) -.0555(7) .6724(10) .136(6) Uani d PD .574(15) A 1 F
F1B .261(2) .0475(9) .7076(7) .081(6) Uani d PD .426(15) A 2 F
F2B .487(3) .0688(9) .6670(16) .191(17) Uani d PD .426(15) A 2 F
F3B .475(3) -.0333(12) .7303(9) .144(12) Uani d PD .426(15) A 2 F
F4B .242(2) -.0832(9) .6633(12) .114(8) Uani d PD .426(15) A 2 F
F5B .247(3) .0119(10) .6016(6) .139(11) Uani d PD .426(15) A 2 F
F6B .459(3) -.0648(12) .6179(9) .156(11) Uani d PD .426(15) A 2 F
C11A .1596(7) .2925(3) .4884(3) .0296(13) Uani d . 1 . . C
C12A .0583(7) .3067(4) .4261(3) .0376(15) Uani d . 1 . . C
H12A .0059 .2653 .3907 .045 Uiso calc R 1 . . H
C13A .0488(8) .3918(4) .4257(3) .0427(16) Uani d . 1 . . C
H13A -.0124 .4166 .3908 .051 Uiso calc R 1 . . H
C14A .1463(7) .4330(4) .4862(3) .0391(15) Uani d . 1 . . C
H14A .1646 .4903 .4987 .047 Uiso calc R 1 . . H
C15A .2119(7) .3735(3) .5249(3) .0346(14) Uani d . 1 . . C
H15A .2801 .3849 .5683 .042 Uiso calc R 1 . . H
N21A .0364(6) .1774(3) .5437(2) .0351(12) Uani d . 1 . . N
C22A .0690(7) .1807(3) .6116(3) .0335(14) Uani d . 1 . . C
C23A -.0488(8) .1528(3) .6470(3) .0413(16) Uani d . 1 . . C
H23A -.0242 .1550 .6945 .050 Uiso calc R 1 . . H
C24A -.2035(8) .1215(4) .6100(4) .0493(18) Uani d . 1 . . C
H24A -.2886 .1024 .6323 .059 Uiso calc R 1 . . H
C25A -.2359(9) .1178(4) .5416(4) .0500(17) Uani d . 1 . . C
H25A -.3420 .0951 .5166 .060 Uiso calc R 1 . . H
C26A -.1144(8) .1470(4) .5091(3) .0438(16) Uani d . 1 . . C
H26A -.1380 .1455 .4617 .053 Uiso calc R 1 . . H
N31A .3179(6) .2280(3) .5846(2) .0298(11) Uani d . 1 . . N
C32A .2423(7) .2136(3) .6365(3) .0307(14) Uani d . 1 . . C
C33A .3343(8) .2334(4) .7017(3) .0398(15) Uani d . 1 . . C
H33A .2835 .2212 .7382 .048 Uiso calc R 1 . . H
N34A .4885(6) .2681(3) .7145(2) .0398(13) Uani d . 1 . . N
C35A .5593(7) .2835(3) .6616(3) .0307(14) Uani d . 1 . . C
C36A .4736(7) .2616(3) .5956(3) .0329(14) Uani d . 1 . . C
H36A .5270 .2708 .5589 .039 Uiso calc R 1 . . H
N41A .7790(6) .3530(3) .6229(2) .0397(13) Uani d . 1 . . N
C42A .7280(7) .3277(3) .6764(3) .0344(14) Uani d . 1 . . C
C43A .8261(8) .3424(4) .7401(3) .0470(17) Uani d . 1 . . C
H43A .7878 .3231 .7770 .056 Uiso calc R 1 . . H
C44A .9801(9) .3856(4) .7490(3) .0554(19) Uani d . 1 . . C
H44A 1.0496 .3966 .7922 .066 Uiso calc R 1 . . H
C45A 1.0324(8) .4127(4) .6945(3) .0512(18) Uani d . 1 . . C
H45A 1.1378 .4429 .6994 .061 Uiso calc R 1 . . H
C46A .9284(8) .3951(4) .6330(3) .0461(17) Uani d . 1 . . C
H46A .9648 .4138 .5955 .055 Uiso calc R 1 . . H
C51A .4953(9) .2996(4) .4055(4) .060(2) Uani d . 1 . . C
H51A .5242 .2466 .4138 .072 Uiso calc R 1 . . H
C52A .3851(10) .3186(5) .3490(4) .068(2) Uani d . 1 . . C
H52A .3266 .2801 .3126 .081 Uiso calc R 1 . . H
C53A .3766(9) .4022(5) .3552(3) .060(2) Uani d . 1 . . C
H53A .3115 .4309 .3240 .072 Uiso calc R 1 . . H
C54A .4806(8) .4372(4) .4156(3) .0530(18) Uani d . 1 . . C
H54A .4983 .4939 .4321 .064 Uiso calc R 1 . . H
C55A .5548(8) .3744(5) .4478(3) .0537(18) Uani d . 1 . . C
H55A .6300 .3809 .4897 .064 Uiso calc R 1 . . H
N1 .8618(9) .8301(4) .7497(4) .087(2) Uani d . 1 . . N
C2 .8844(9) .8976(5) .7471(4) .058(2) Uani d . 1 . . C
C3 .9114(11) .9821(4) .7446(5) .106(3) Uani d . 1 . . C
H3A .8055 1.0055 .7268 .160 Uiso d R 1 . . H
H3B .9570 1.0121 .7895 .160 Uiso d R 1 . . H
H3C .9934 .9886 .7151 .160 Uiso d 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
P1 .0415(11) .0425(10) .0291(9) .0037(8) .0087(8) .0033(7)
F1 .081(3) .073(3) .088(3) .019(2) .031(3) -.026(2)
F2 .083(3) .071(3) .039(2) .003(2) -.013(2) .000(2)
F3 .077(3) .072(3) .055(2) -.005(2) .030(2) .022(2)
F4 .040(2) .064(2) .051(2) -.0021(19) -.0034(18) .0108(19)
F5 .064(3) .053(2) .065(3) -.016(2) .001(2) .019(2)
F6 .038(2) .055(2) .054(2) .0016(18) .0126(18) -.0104(18)
Fe1 .0299(5) .0267(5) .0229(4) -.0030(4) .0039(4) .0016(3)
B1 .036(4) .014(3) .026(3) .000(3) .004(3) .004(3)
C1 .036(4) .032(3) .035(3) .006(3) .010(3) .009(3)
C11 .031(3) .017(3) .025(3) -.002(2) .001(3) .000(2)
C12 .034(4) .023(3) .031(3) .004(3) -.002(3) .008(3)
C13 .041(4) .028(3) .028(3) -.002(3) .016(3) .008(3)
C14 .029(4) .032(3) .035(3) -.001(3) .009(3) .004(3)
C15 .022(3) .016(3) .032(3) -.008(2) .000(3) .002(2)
N21 .028(3) .020(2) .027(3) .005(2) .005(2) .004(2)
C22 .023(3) .023(3) .024(3) .000(2) .005(2) .006(2)
C23 .029(4) .030(3) .032(3) -.003(3) .004(3) -.002(3)
C24 .035(4) .028(3) .047(4) -.006(3) .009(3) -.006(3)
C25 .037(4) .018(3) .055(4) -.001(3) .011(3) .005(3)
C26 .029(3) .030(3) .042(4) .005(3) .011(3) .013(3)
N31 .022(3) .021(2) .023(2) .001(2) .004(2) .0037(19)
C32 .024(3) .024(3) .024(3) -.001(2) .006(2) .003(2)
C33 .035(4) .023(3) .028(3) -.002(3) .001(3) -.001(2)
N34 .035(3) .027(3) .026(3) -.001(2) -.001(2) .003(2)
C35 .025(3) .024(3) .029(3) .001(2) .006(3) .005(2)
C36 .027(3) .024(3) .029(3) .001(3) .005(3) .003(2)
N41 .074(4) .026(3) .037(3) -.001(3) .005(3) .006(2)
C42 .029(3) .028(3) .033(3) .001(3) .002(3) .004(3)
C43 .053(4) .030(4) .038(4) .003(3) .000(3) .012(3)
C44 .049(4) .036(4) .050(4) .004(3) .001(3) .027(3)
C45 .058(5) .018(3) .061(5) .000(3) .003(4) .010(3)
C46 .080(6) .029(4) .047(4) .000(4) .002(4) -.002(3)
C51 .034(4) .037(4) .033(3) -.018(3) .005(3) -.006(3)
C52 .047(4) .020(3) .035(3) -.007(3) .005(3) .001(3)
C53 .040(4) .025(3) .039(4) -.005(3) .007(3) -.010(3)
C54 .043(4) .045(4) .028(3) -.014(3) .003(3) -.006(3)
C55 .032(4) .046(4) .032(3) -.009(3) -.006(3) .004(3)
Fe1A .0377(6) .0445(5) .0270(5) -.0009(4) .0111(4) .0021(4)
B1A .023(4) .043(4) .027(4) -.002(3) .002(3) -.004(3)
C1A .046(4) .038(4) .041(4) .004(3) .006(3) -.002(3)
P1A .0700(15) .0556(13) .0524(12) .0069(11) .0233(11) .0087(10)
F1A .046(7) .160(17) .30(3) .050(9) .045(12) .162(17)
F2A .094(9) .069(7) .098(8) -.029(6) .038(6) .014(5)
F3A .146(12) .055(6) .052(6) -.006(8) .019(7) .022(5)
F4A .26(3) .129(12) .041(8) -.072(13) -.045(10) -.014(7)
F5A .119(12) .27(2) .056(6) -.046(12) .003(7) .071(9)
F6A .118(10) .146(10) .151(15) .072(8) .048(10) .005(11)
F1B .097(12) .080(11) .063(8) .018(8) .038(8) -.030(9)
F2B .19(3) .083(13) .38(4) .019(14) .23(3) .08(2)
F3B .18(3) .098(12) .111(18) .010(16) -.104(17) .001(13)
F4B .119(14) .079(11) .13(2) -.034(9) -.020(13) .028(11)
F5B .23(3) .116(13) .057(9) .104(14) -.016(11) -.006(8)
F6B .23(3) .184(18) .103(14) .145(19) .114(17) .062(14)
C11A .023(3) .039(4) .026(3) .001(3) .003(3) .000(3)
C12A .032(4) .052(4) .024(3) -.002(3) -.001(3) -.002(3)
C13A .047(4) .046(4) .038(4) .012(3) .005(3) .015(3)
C14A .039(4) .041(4) .039(4) .001(3) .012(3) .005(3)
C15A .036(4) .044(4) .026(3) .002(3) .011(3) .006(3)
N21A .033(3) .035(3) .036(3) -.002(2) .002(2) .004(2)
C22A .034(4) .028(3) .041(4) .006(3) .010(3) .008(3)
C23A .037(4) .043(4) .045(4) -.001(3) .008(3) .014(3)
C24A .037(4) .045(4) .072(5) .002(3) .019(4) .017(4)
C25A .042(4) .043(4) .062(5) -.004(3) .002(4) .008(4)
C26A .040(4) .042(4) .046(4) -.002(3) .002(3) .004(3)
N31A .029(3) .034(3) .026(3) .000(2) .006(2) .001(2)
C32A .030(4) .031(3) .031(3) .000(3) .007(3) .004(3)
C33A .045(4) .049(4) .027(3) -.004(3) .009(3) .011(3)
N34A .035(3) .053(3) .030(3) -.007(3) .003(2) .006(2)
C35A .031(4) .033(3) .027(3) .000(3) .003(3) .004(3)
C36A .034(4) .035(3) .031(3) .004(3) .009(3) .007(3)
N41A .029(3) .049(3) .042(3) -.001(3) .007(2) .009(3)
C42A .036(4) .033(3) .036(4) .002(3) .011(3) .004(3)
C43A .057(5) .055(4) .023(3) -.021(4) -.001(3) .001(3)
C44A .049(5) .062(5) .046(4) -.016(4) -.006(4) .001(4)
C45A .035(4) .053(4) .064(5) -.015(3) .007(4) .008(4)
C46A .041(4) .049(4) .051(4) -.007(3) .012(4) .012(3)
C51A .056(5) .050(5) .089(6) .009(4) .050(5) .011(4)
C52A .069(6) .092(7) .042(4) -.022(5) .039(4) -.018(4)
C53A .064(5) .084(6) .041(4) -.008(5) .026(4) .022(4)
C54A .047(5) .060(5) .056(5) -.010(4) .027(4) .007(4)
C55A .040(4) .078(5) .046(4) .000(4) .017(3) .011(4)
N1 .072(5) .077(5) .101(6) -.014(4) -.016(4) .019(5)
C2 .053(5) .055(5) .059(5) -.002(4) -.003(4) .003(4)
C3 .096(8) .048(5) .170(10) -.012(5) .028(7) -.001(6)
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
P1 F1 . 1.584(4) ?
P1 F6 . 1.586(3) ?
P1 F2 . 1.593(4) ?
P1 F5 . 1.593(4) ?
P1 F3 . 1.596(4) ?
P1 F4 . 1.596(3) ?
Fe1 C54 . 2.032(5) ?
Fe1 C12 . 2.036(5) ?
Fe1 C13 . 2.041(5) ?
Fe1 C55 . 2.042(6) ?
Fe1 C53 . 2.045(5) ?
Fe1 C14 . 2.049(6) ?
Fe1 C52 . 2.059(5) ?
Fe1 C51 . 2.060(6) ?
Fe1 C15 . 2.064(5) ?
Fe1 C11 . 2.083(5) ?
B1 C1 . 1.590(8) y
B1 C11 . 1.592(8) y
B1 N21 . 1.622(7) y
B1 N31 . 1.598(7) y
C11 C15 . 1.427(7) ?
C11 C12 . 1.436(7) ?
C12 C13 . 1.418(7) ?
C13 C14 . 1.404(7) ?
C14 C15 . 1.422(7) ?
N21 C26 . 1.354(6) ?
N21 C22 . 1.357(6) ?
C22 C23 . 1.377(7) ?
C22 C32 . 1.452(7) ?
C23 C24 . 1.379(7) ?
C24 C25 . 1.380(8) ?
C25 C26 . 1.381(7) ?
N31 C36 . 1.331(6) ?
N31 C32 . 1.343(6) ?
C32 C33 . 1.393(7) ?
C33 N34 . 1.325(6) ?
N34 C35 . 1.341(6) ?
C35 C36 . 1.388(7) ?
C35 C42 . 1.485(7) ?
N41 C46 . 1.333(7) ?
N41 C42 . 1.351(7) ?
C42 C43 . 1.371(7) ?
C43 C44 . 1.383(8) ?
C44 C45 . 1.370(8) ?
C45 C46 . 1.379(8) ?
C51 C52 . 1.406(8) ?
C51 C55 . 1.423(7) ?
C52 C53 . 1.417(7) ?
C53 C54 . 1.424(8) ?
C54 C55 . 1.417(8) ?
Fe1A C14A . 2.027(6) ?
Fe1A C52A . 2.034(6) ?
Fe1A C53A . 2.035(6) ?
Fe1A C54A . 2.037(6) ?
Fe1A C13A . 2.044(6) ?
Fe1A C12A . 2.045(6) ?
Fe1A C15A . 2.047(5) ?
Fe1A C55A . 2.050(7) ?
Fe1A C51A . 2.051(6) ?
Fe1A C11A . 2.090(5) ?
B1A C1A . 1.588(8) y
B1A C11A . 1.572(8) y
B1A N21A . 1.604(8) y
B1A N31A . 1.606(7) y
P1A F3B . 1.483(11) ?
P1A F1A . 1.495(9) ?
P1A F4A . 1.523(10) ?
P1A F6B . 1.526(10) ?
P1A F2B . 1.539(11) ?
P1A F3A . 1.548(8) ?
P1A F5A . 1.564(8) ?
P1A F1B . 1.574(9) ?
P1A F4B . 1.599(11) ?
P1A F6A . 1.613(8) ?
P1A F2A . 1.611(9) ?
P1A F5B . 1.670(10) ?
C11A C12A . 1.445(7) ?
C11A C15A . 1.449(7) ?
C12A C13A . 1.420(8) ?
C13A C14A . 1.412(8) ?
C14A C15A . 1.418(7) ?
N21A C26A . 1.335(7) ?
N21A C22A . 1.358(7) ?
C22A C23A . 1.385(8) ?
C22A C32A . 1.455(8) ?
C23A C24A . 1.381(8) ?
C24A C25A . 1.366(8) ?
C25A C26A . 1.377(8) ?
N31A C36A . 1.319(7) ?
N31A C32A . 1.348(6) ?
C32A C33A . 1.395(7) ?
C33A N34A . 1.314(7) ?
N34A C35A . 1.350(7) ?
C35A C36A . 1.394(7) ?
C35A C42A . 1.479(8) ?
N41A C46A . 1.335(7) ?
N41A C42A . 1.342(7) ?
C42A C43A . 1.386(8) ?
C43A C44A . 1.377(8) ?
C44A C45A . 1.379(8) ?
C45A C46A . 1.372(8) ?
C51A C52A . 1.415(10) ?
C51A C55A . 1.422(9) ?
C52A C53A . 1.382(9) ?
C53A C54A . 1.401(9) ?
C54A C55A . 1.413(9) ?
N1 C2 . 1.141(8) ?
C2 C3 . 1.424(10) ?