#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000842.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_2000842
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  1103
_journal_page_last  1105
loop_
_publ_author_name
 'Brunet, J.-J.'
 'Dahan, F.'
 'Passelaigue, E.'
_chemical_formula_sum  'C45 H39 Fe1 N1 O6 P2'
_chemical_formula_weight  807.6
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  ?
_cell_length_a  16.908(2)
_cell_length_b  27.038(3)
_cell_length_c  9.5310(10)
_cell_angle_alpha  93.880(10)
_cell_angle_beta  95.710(10)
_cell_angle_gamma  106.860(10)
_cell_volume  4128(2)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.30
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1680
_exptl_absorpt_coefficient_mu  0.49
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Fe(a) .20862(2) .203920(10)
         .60309(4) .0379(7)
 C(1a) .2747(2) .23060(10)
       .7622(3) .058(6)
 O(1a) .3172(2) .24870(10)
       .8653(3) .106(7)
 C(2a) .1956(2) .13890(10)
       .5458(3) .052(6)
 O(2a) .18750(10)
       .09522(9) .5121(3) .082(5)
 C(3a) .1768(2) .25010(10)
       .5064(3) .061(6)
 O(3a) .1530(2) .28060(10)
       .4525(3) .106(6)
 C(4a) .1148(2) .18970(10)
       .6798(3) .049(6)
 O(4a) .05390(10)
       .18174(9) .7287(3) .075(5)
 C(5a) .3217(2) .22210(10)
       .5031(3) .047(5)
 H(C5a) .342(2) .2598(2) .518(3) .060
 C(6a) .3861(2) .19670(10)
       .5661(4) .072(7)
 C(7a) .2936(2) .20140(10)
       .3545(3) .054(6)
 O(5a) .2924(2) .16052(8) .2949(2) .077(5)
 O(6a) .2664(2) .23605(8) .2799(2) .072(5)
 C(8a) .2277(2) .2181(2) .1359(4) .086(9)
 C(9a) .1422(3) .2196(2) .1171(4) .100(10)
 Fe(b) .31290(2) .687620(10)
         .54799(4) .0410(7)
 C(1b) .2874(2) .71890(10)
       .6994(3) .052(6)
 O(1b) .27810(10)
       .74080(10)
       .8018(3) .078(5)
 C(2b) .3295(2) .72220(10)
       .3962(3) .051(6)
 O(2b) .3431(2) .74550(9) .2993(2) .080(5)
 C(3b) .3104(2) .62160(10)
       .5497(3) .041(5)
 O(3b) .31130(10)
       .57900(8) .5516(2) .064(4)
 C(4b) .4188(2) .70960(10)
       .6189(3) .051(6)
 O(4b) .48800(10)
       .72437(9) .6654(3) .071(5)
 C(5b) .1830(2) .65450(10)
       .4540(3) .048(5)
 H(C5b) .160(2) .6284(8) .516(2) .060
 C(6b) .1735(2) .63180(10)
       .3023(3) .069(7)
 C(7b) .1449(2) .69670(10)
       .4690(4) .055(6)
 O(5b) .13830(10)
       .72665(9) .3830(3) .084(5)
 O(6b) .11410(10)
       .69895(7) .5941(2) .060(4)
 C(8b) .0844(2) .74220(10)
       .6299(4) .082(8)
 C(9b) .0556(2) .7372(2) .7709(4) .092(9)
 N(1) .74060(10)
      .50464(7) .8623(2) .031(3)
 P(1) .71409(4) .47503(2) .99553(6) .0280(10)
 C(1c) .67813(9) .51257(6) 1.12350(10)
          .0274(5)
 C(2c) .60994(9) .52907(6) 1.07730(10)
          .0330(6)
 C(3c) .58429(9) .56281(6) 1.16690(10)
          .0402(6)
 C(4C) .62683(9) .58005(6) 1.30250(10)
          .0470(7)
 C(5c) .69503(9) .56355(6) 1.34870(10)
          .0540(8)
 C(6c) .72068(9) .52981(6) 1.25920(10)
          .0428(7)
 C(7c) .79911(9) .45562(5) 1.0772(2) .0302(5)
 C(8c) .87863(9) .49123(5) 1.0938(2) .0426(7)
 C(9c) .94646(9) .47766(5) 1.1567(2) .0465(7)
 C(10c) .93476(9) .42847(5) 1.2029(2) .0440(7)
 C(11c) .85524(9) .39286(5) 1.1863(2) .0526(7)
 C(12c) .78742(9) .40643(5) 1.1234(2) .0474(7)
 C(13c) .62946(9) .41780(6) .94110(10)
          .0291(5)
 C(14c) .61447(9) .39616(6) .80040(10)
          .0391(6)
 C(15c) .55204(9) .34928(6) .75990(10)
          .0479(7)
 C(16c) .50459(9) .32405(6) .86020(10)
          .0578(8)
 C(17c) .51958(9) .34570(6) 1.00090(10)
           .0524(7)
 C(18c) .58201(9) .39257(6) 1.04140(10)
           .0403(6)
 P(2) .76712(4) .56141(2) .81760(6) .0270(10)
 C(19c) .83247(9) .56249(4) .6800(2) .0260(5)
 C(20c) .86981(9) .60901(4) .6253(2) .0327(6)
 C(21c) .91924(9) .60941(4) .5164(2) .0415(6)
 C(22c) .93132(9) .56328(4) .4621(2) .0449(7)
 C(23c) .89397(9) .51676(4) .5168(2) .0415(6)
 C(24c) .84455(9) .51637(4) .6257(2) .0329(6)
 C(25c) .67756(9) .57910(4) .7458(2) .0284(5)
 C(26c) .60275(9) .53972(4) .7061(2) .0351(6)
 C(27c) .53184(9) .55194(4) .6515(2) .402(6)
 C(28c) .53574(9) .60353(4) .6366(2) .0431(7)
 C(29c) .61056(9) .64291(4) .6763(2) .0446(7)
 C(30c) .68147(9) .63070(4) .7309(2) .0372(6)
 C(31c) .82580(9) .61116(6) .9548(2) .0306(5)
 C(32c) .91225(9) .62233(6) .9765(2) .0427(7)
 C(33c) .95851(9) .65779(6) 1.0894(2) .0539(8)
 C(34c) .91833(9) .68208(6) 1.1805(2) .0586(8)
 C(35c) .83188(9) .67091(6) 1.1587(2) .0561(8)
 C(36c) .78561(9) .63545(6) 1.0459(2) .0432(7)
 N(2) .68840(10)
      .01404(8) .0918(2) .037(4)
 P(3) .74683(4) .06952(2) .15549(7) .0320(10)
 C(1d) .68901(9) .09834(6) .26420(10)
            .0333(6)
 C(2d) .60395(9) .08896(6) .22390(10)
            .0423(6)
 C(3d) .55846(9) .11318(6) .30410(10)
            .0510(7)
 C(4d) .59804(9) .14677(6) .42470(10)
            .0497(7)
 C(5d) .68311(9) .15614(6) .46500(10)
            .0487(7)
 C(6d) .72859(9) .13193(6) .38480(10)
            .0413(6)
 C(7d) .83709(8) .06747(6) .2686(2) .0333(6)
 C(8d) .82701(8) .02869(6) .3605(2) .0439(7)
 C(9d) .89313(8) .02853(6) .4603(2) .0530(7)
 C(10d) .96934(8) .06715(6) .4681(2) .0535(8)
 C(11d) .97943(8) .10593(6) .3763(2) .0540(8)
 C(12d) .91330(8) .10609(6) .2765(2) .0455(7)
 C(13d) .78290(10)
     .11228(7) .0246(2) .0366(6)
 C(14d) .75640(10)
     .15601(7) .0072(2) .0479(7)
 C(15d) .78350(10)
     .18743(7) -.0993(2) .0638(9)
 C(16d) .83720(10)
     .17512(7) -.1885(2) .0633(9)
 C(17d) .86370(10)
     .13139(7) -.1711(2) .0608(8)
 C(18d) .83660(10)
     .09996(7) -.0646(2) .0490(7)
 P(4) .68562(4) -.03248(2) -.01943(7) .0310(10)
 C(19d) .65670(10)
     -.02043(5) -.1978(2) .0307(6)
 C(20d) .66170(10)
     -.05328(5) -.3137(2) .0399(6)
 C(21d) .63840(10)
     -.04332(5) -.4509(2) .0478(7)
 C(22d) .61000(10)
     -.00050(5) -.4722(2) .0509(7)
 C(23d) .60500(10)
     .03235(5) -.3563(2) .0512(7)
 C(24d) .62840(10)
     .02239(5) -.2191(2) .0413(6)
 C(25d) .60770(9) -.08848(6) .0217(2) .0311(6)
 C(26d) .60007(9) -.13733(6) -.0459(2) .0433(7)
 C(27d) .53720(9) -.18068(6) -.0185(2) .0531(8)
 C(28d) .48196(9) -.17517(6) .0766(2) .0541(8)
 C(29d) .48959(9) -.12632(6) .1442(2) .0539(8)
 C(30d) .55246(9) -.08297(6) .1168(2) .0429(7)
 C(31d) .78070(10)
     -.04908(7) -.0163(2) .0376(6)
 C(32d) .83410(10)
     -.03556(7) -.1194(2) .0472(7)
 C(33d) .90970(10)
     -.04699(7) -.1084(2) .0611(8)
 C(34d) .93190(10)
     -.07195(7) .0058(2) .0673(9)
 C(35d) .87860(10)
     -.08547(7) .1089(2) .0638(9)
 C(36d) .80300(10)
     -.07404(7) .0979(2) .0481(7)
 H1(C6a) .363 .159 .549 ?
 H2(C6a) .399 .207 .667 ?
 H3(C6a) .437 .208 .521 ?
 H1(C8a) .259 .240 .072 ?
 H2(C8a) .228 .183 .114 ?
 H1(C9a) .118 .207 .020 ?
 H2(C9a) .141 .255 .138 ?
 H3(C9a) .110 .197 .180 ?
 H(C2c) .580 .517 .983 ?
 H(C3c) .537 .574 1.135 ?
 H(C4c) .609 .604 1.365 ?
 H(C5c) .725 .576 1.443 ?
 H(C6c) .768 .518 1.291 ?
 H(C8c) .887 .525 1.062 ?
 H(C9c) 1.002 .502 1.168 ?
 H(C10c) .982 .419 1.247 ?
 H(C11c) .847 .359 1.218 ?
 H(C12c) .732 .382 1.112 ?
 H(C14c) .647 .414 .731 ?
 H(C15c) .542 .334 .662 ?
 H(C16c) .461 .291 .832 ?
 H(C17c) .487 .328 1.071 ?
 H(C18c) .592 .408 1.139 ?
 H(C20c) .861 .641 .663 ?
 H(C21c) .945 .642 .478 ?
 H(C22c) .966 .564 .386 ?
 H(C23c) .902 .485 .479 ?
 H(C24c) .819 .484 .664 ?
 H(C26c) .600 .504 .716 ?
 H(C27c) .480 .525 .624 ?
 H(C28c) .486 .612 .599 ?
 H(C29c) .613 .679 .666 ?
 H(C30c) .733 .658 .758 ?
 H(C32c) .940 .605 .913 ?
 H(C33c) 1.019 .666 1.104 ?
 H(C34c) .951 .707 1.259 ?
 H(C35c) .804 .688 1.222 ?
 H(C36c) .725 .628 1.031 ?
 H1(C6b) .197 .659 .244 ?
 H2(C6b) .115 .616 .269 ?
 H3(C6b) .202 .606 .297 ?
 H1(C8b) .129 .774 .632 ?
 H2(C8b) .039 .742 .560 ?
 H1(C9b) .035 .766 .797 ?
 H2(C9b) .101 .737 .841 ?
 H3(C9b) .011 .705 .768 ?
 H(C2d) .576 .066 .140 ?
 H(C3d) .499 .107 .276 ?
 H(C4d) .566 .164 .480 ?
 H(C5d) .711 .180 .549 ?
 H(C6d) .788 .138 .413 ?
 H(C8d) .774 .002 .355 ?
 H(C9d) .886 .002 .524 ?
 H(C10d) 1.015 .067 .538 ?
 H(C11d) 1.032 .133 .382 ?
 H(C12d) .920 .133 .213 ?
 H(C14d) .719 .165 .069 ?
 H(C15d) .765 .218 -.111 ?
 H(C16d) .856 .197 -.263 ?
 H(C17d) .901 .123 -.233 ?
 H(C18d) .855 .070 -.053 ?
 H(C20d) .681 -.083 -.299 ?
 H(C21d) .642 -.066 -.532 ?
 H(C22d) .594 .006 -.568 ?
 H(C23d) .585 .062 -.371 ?
 H(C24d) .625 .045 -.138 ?
 H(C26d) .638 -.141 -.112 ?
 H(C27d) .532 -.215 -.065 ?
 H(C28d) .438 -.205 .096 ?
 H(C29d) .451 -.122 .210 ?
 H(C30d) .558 -.049 .164 ?
 H(C32d) .819 -.018 -.199 ?
 H(C33d) .947 -.038 -.180 ?
 H(C34d) .984 -.080 .014 ?
 H(C35d) .894 -.103 .188 ?
 H(C36d) .766 -.083 .170 ?