data_2000172
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2307
_journal_page_last  2310
loop_
_publ_author_name
 'O'Brien, R.J.'
 'Richardson, J.F.'
 'Buchanan, R.M.'
_chemical_formula_sum  'C31 H38 Fe2 N6 O6'
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P1'
_symmetry_space_group_name_Hall  ?
_cell_length_a  13.601(3)
_cell_length_b  13.966(3)
_cell_length_c  12.341(3)
_cell_angle_alpha  100.10(2)
_cell_angle_beta  99.56(2)
_cell_angle_gamma  115.19(2)
_cell_volume  2010.6
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.46
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  928
_exptl_absorpt_coefficient_mu  ?
_diffrn_radiation_type  mo
_diffrn_radiation_wavelength  0.7093
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 Fe1 .29593(5) .12229(5) .31728(6)
 Fe2 .53647(5) .23294(5) .29750(6)
 O1 .3900(2) .1917(2) .2390(3)
 O2 .3449(3) .0066(3) .3364(3)
 O3 .5236(3) .0929(3) .3363(3)
 O4 .3863(3) .2141(3) .4798(3)
 O5 .5566(3) .3094(3) .4606(3)
 N1 .1654(3) .0337(3) .3983(3)
 N2 .1604(3) .0012(3) .1752(3)
 N3 .2071(3) .2180(3) .3282(3)
 N4 .7198(3) .2962(4) .3608(4)
 N5 .6033(3) .3902(3) .2635(4)
 N6 .5821(3) .1829(3) .1464(3)
 C1 .0931(5) -.0784(4) .3236(5)
 C2 .0778(4) -.0798(4) .1995(5)
 C3 -.0132(5) -.1628(5) .1145(6)
 C4 -.0179(5) -.1609(6) .0033(6)
 C5 .0659(5) -.0793(5) -.0229(5)
 C6 .1553(4) .0020(4) .0652(5)
 C7 .1040(5) .0932(5) .4295(5)
 C8 .1267(4) .1891(4) .3825(4)
 C9 .0687(4) .2493(4) .3992(5)
 C10 .0950(4) .3395(4) .3599(6)
 C11 .1772(5) .3691(4) .3026(6)
 C12 .2321(4) .3064(4) .2885(5)
 C13 .7589(4) .2366(5) .2829(5)
 C14 .6863(4) .1963(4) .1618(4)
 C15 .7258(4) .1704(5) .0698(5)
 C16 .6542(5) .1283(5) -.0384(5)
 C17 .5466(5) .1152(5) -.0543(5)
 C18 .5124(4) .1435(4) .0399(4)
 C19 .7764(5) .4163(5) .3831(6)
 C20 .7136(5) .4564(5) .3080(5)
 C21 .7665(6) .5580(5) .2893(7)
 C22 .7029(6) .5935(5) .2237(7)
 C23 .5886(5) .5239(5) .1757(6)
 C24 .5414(5) .4224(4) .1970(5)
 C25 .4396(4) .0115(4) .3426(4)
 C26 .4510(5) -.0878(4) .3590(5)
 C27 .4844(4) .2865(4) .5165(4)
 C28 .5267(6) .3541(7) .6394(6)
 O6 .2689(6) .4335(5) .0722(6)
 C29 .2379(8) .4956(7) .0504(7)
 C30 .1290(10) .4750(10)   .0200(10)
 C31 .3180(10) .6053(9) .0580(10)
 Cl1 .09990(10)  .63720(10)  .3321(2)
 Cl2 .75370(10)  .92310(10)  .2532(2)
 O11 .0212(6) .5215(6) .2852(7)
 O12 .2051(7) .6458(7) .3629(7)
 O13A .0905(9) .7015(9) .4240(10)
 O13B .0490(10)  .6370(10)    .4360(10)
 O14A .1076(8) .6910(8) .2393(9)
 O14B .0409(8) .6701(8) .2593(9)
 O15 .192(2) .748(2) .422(2)
 O16 .050(2) .561(2) .393(2)
 O17 .181(2) .607(2) .291(3)
 O21 .8182(5) .8758(5) .2727(8)
 O22 .7392(9) .9755(6) .1743(6)
 O23 .6425(8) .8269(8) .2220(10)
 O24 .7723(9) .9987(8) .3684(7)
 O25 .8500(10) 1.0140(10)    .239(2)
 O26 .715(2) .852(2) .141(2)
 O27 .680(2) .922(2) .296(2)
 H1N1 .199 .016 .465
 H1N4 .732 .283 .432
 H1A .018 -.108 .341
 H1B .130 -.125 .340
 H3 -.073 -.225 .133
 H4 -.085 -.222 -.060
 H5 .063 -.079 -.105
 H6 .218 .066 .047
 H7A .125 .121 .515
 H7B .021 .041 .401
 H9 .008 .226 .439
 H10 .054 .384 .372
 H11 .198 .436 .274
 H12 .291 .326 .244
 H13A .752 .168 .310
 H13B .838 .282 .288
 H15 .805 .182 .083
 H16 .680 .106 -.104
 H17 .493 .087 -.134
 H18 .433 .133 .029
 H19A .854 .441 .374
 H19B .784 .451 .467
 H21 .850 .606 .322
 H22 .740 .668 .210
 H23 .542 .548 .126
 H24 .458 .371 .161
 H26A .533 -.068 .383
 H26B .413 -.147 .285
 H26C .414 -.114 .419
 H28A .608 .409 .659
 H28B .482 .393 .656
 H28C .519 .304 .693
 H30A .100 .516 .000
 H30B .094 .456 .087
 H30C .083 .405 -.047
 H31A .397 .614 .078
 H31B .309 .626 -.018
 H31C .315 .664 .117