#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/10/2001062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001062
loop_
_publ_author_name
'Goubitz, K.'
'Schenk, H.'
_publ_section_title
;
 6-(2,6-Dimethylphenylimino)-1,1,1-tris[(2,6-dimethylphenyl)isocyano]-10-methoxycarbonyl-8-oxo-2,5-bis(2-propyl)-9-oxa-2,5-diaza-1-ferratricyclo[5.2.1.0^4,10^]dec-2-ene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              359
_journal_page_last               361
_journal_paper_doi               10.1107/S0108270191009472
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C49 H56 Fe N6 O4'
_chemical_formula_weight         848.9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.60(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.47(3)
_cell_length_b                   19.749(2)
_cell_length_c                   17.50(2)
_cell_volume                     4681(12)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    2.95
_exptl_crystal_density_diffrn    1.2
_exptl_crystal_F_000             1800
_cod_data_source_file            mu0257.cif
_cod_data_source_block           mu0257a
_cod_original_formula_sum        'C49 H56 Fe1 N6 O4'
_cod_database_code               2001062
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe -.04460(10) .10050(10) .20780(10) .0310(10)
C(1) -.0144(8) .0036(5) .2546(6) .023(8)
C(2) -.0707(9) -.0474(5) .1925(7) .029(9)
C(3) -.1082(8) -.0160(6) .1097(7) .029(8)
C(4) .0906(9) -.0869(6) .2465(7) .036(9)
C(5) .0926(8) -.0108(5) .2654(7) .025(8)
C(6) .1199(9) .0339(6) .2052(7) .039(9)
C(7) -.0294(9) -.0023(6) .3325(7) .041(9)
C(8) -.1430(10) -.0255(8) .4022(8) .070(10)
C(9) -.0300(10) -.1745(6) .1891(7) .050(10)
C(10) -.1150(10) -.1874(7) .1095(9) .070(10)
C(11) -.0580(10) -.1986(7) .2603(9) .080(10)
C(12) -.1479(9) .0760(6) .0183(7) .039(9)
C(13) -.2331(9) .1225(6) .0106(7) .044(9)
C(14) -.0640(10) .1076(7) -.0041(8) .060(10)
C(15) .2582(9) -.1108(6) .3278(7) .034(8)
C(16) .3361(9) -.1062(7) .2996(7) .045(9)
C(17) .4280(10) -.0901(7) .3509(8) .060(10)
C(18) .4450(10) -.0779(7) .4321(9) .070(10)
C(19) .3690(10) -.0823(8) .4629(8) .090(10)
C(20) .2720(10) -.1016(7) .4090(7) .050(10)
C(21) .3180(10) -.1196(7) .2114(8) .050(10)
C(22) .1930(10) -.1121(8) .4468(8) .080(10)
C(23) .0252(9) .1359(6) .3077(7) .033(9)
C(24) .1376(9) .1739(6) .4528(7) .032(9)
C(25) .2350(10) .1533(6) .4746(8) .050(10)
C(26) .2970(10) .1732(7) .5528(8) .060(10)
C(27) .2610(10) .2124(7) .6005(9) .080(10)
C(28) .1630(10) .2312(7) .5765(8) .070(10)
C(29) .0987(9) .2105(6) .4996(7) .038(9)
C(30) .2720(10) .11230(10) .4210(10) .090(10)
C(31) -.0090(10) .2293(8) .4743(9) .070(10)
C(32) -.0583(8) .1871(6) .1636(7) .031(8)
C(33) -.0851(9) .3105(6) .1078(7) .035(9)
C(34) -.0300(10) .3352(6) .0655(9) .050(10)
C(35) -.0520(10) .3997(7) .0318(8) .060(10)
C(36) -.1280(10) .4347(7) .0442(8) .070(10)
C(37) -.1790(10) .4095(7) .0901(8) .060(10)
C(38) -.1595(9) .3444(6) .1216(7) .040(10)
C(39) .0510(10) .2958(8) .0540(10) .090(10)
C(40) -.2160(10) .3168(7) .1711(9) .060(10)
C(41) -.1605(8) .1043(6) .2238(7) .028(8)
C(42) -.3214(9) .0995(6) .2548(7) .041(9)
C(43) -.3800(10) .0435(6) .2291(8) .050(10)
C(44) -.4650(10) .0369(7) .2481(9) .060(10)
C(45) -.4880(10) .0875(8) .2935(9) .080(10)
C(46) -.4270(10) .1427(8) .3197(8) .070(10)
C(47) -.3450(10) .1496(7) .2984(8) .050(10)
C(48) -.3560(10) -.0108(8) .1800(10) .090(10)
C(49) -.2820(10) .2119(7) .3254(9) .070(10)
N(1) -.0026(6) -.1031(5) .1968(5) .030(6)
N(2) -.1067(7) .0475(4) .1028(5) .018(6)
N(3) .1630(7) -.1299(5) .2738(5) .037(7)
N(4) .0713(7) .1558(5) .3730(6) .035(7)
N(5) -.0662(7) .2439(5) .1409(5) .033(7)
N(6) -.2352(7) .1040(5) .2350(5) .043(7)
O(1) .0785(5) .0904(4) .1868(4) .033(5)
O(2) .1829(7) .0122(4) .1763(6) .067(7)
O(3) -.1210(6) -.0235(4) .3263(4) .044(6)
O(4) .0319(6) .0121(4) .3990(5) .049(6)
H(2) -.137 -.065 .207 ?
H(3) -.136 -.049 .054 ?
H(5) .151 -.003 .328 ?
H(9) .032 -.207 .189 ?
H(12) -.175 .034 -.027 ?
H(17) .493 -.086 .328 ?
H(18) .521 -.063 .476 ?
H(19) .383 -.071 .529 ?
H(26) .378 .157 .576 ?
H(27) .313 .231 .662 ?
H(28) .136 .261 .619 ?
H(35) -.013 .422 -.007 ?
H(36) -.147 .486 .015 ?
H(37) -.240 .442 .099 ?
H(44) -.517 -.007 .229 ?
H(45) -.555 .083 .311 ?
H(46) -.447 .182 .358 ?
H(81) -.090 -.060 .447 ?
H(82) -.134 .025 .430 ?
H(83) -.217 -.043 .399 ?
H(101) -.182 -.157 .106 ?
H(102) -.098 -.172 .056 ?
H(103) -.140 -.241 .101 ?
H(111) .003 -.191 .319 ?
H(112) -.122 -.169 .264 ?
H(113) -.080 -.252 .257 ?
H(131) -.293 .095 .023 ?
H(132) -.210 .165 .054 ?
H(133) -.266 .144 -.051 ?
H(141) -.026 .148 .038 ?
H(142) -.008 .070 -.002 ?
H(143) -.093 .128 -.067 ?
H(211) .287 -.171 .196 ?
H(212) .261 -.084 .174 ?
H(213) .377 -.117 .184 ?
H(221) .130 -.079 .412 ?
H(222) .166 -.165 .432 ?
H(223) .199 -.106 .510 ?
H(301) .229 .064 .407 ?
H(302) .256 .139 .363 ?
H(303) .350 .094 .435 ?
H(311) -.027 .259 .416 ?
H(312) -.053 .183 .459 ?
H(313) -.044 .260 .510 ?
H(391) .106 .284 .116 ?
H(392) .022 .247 .025 ?
H(393) .100 .313 .020 ?
H(401) -.250 .268 .142 ?
H(402) -.162 .303 .233 ?
H(403) -.276 .342 .185 ?
H(481) -.352 .012 .123 ?
H(482) -.280 -.030 .214 ?
H(483) -.205 .194 .365 ?
H(491) -.205 .194 .365 ?
H(492) -.273 .237 .272 ?
H(493) -.294 .255 .362 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe C(1) 2.070(10)
Fe C(23) 1.820(10)
Fe C(32) 1.860(10)
Fe C(41) 1.800(10)
Fe N(2) 2.025(8)
Fe O(1) 1.950(10)
C(1) C(2) 1.490(10)
C(1) C(5) 1.52(2)
C(1) C(7) 1.46(2)
C(2) C(3) 1.49(2)
C(2) N(1) 1.460(10)
C(3) N(2) 1.260(10)
C(4) C(5) 1.54(2)
C(4) N(1) 1.360(10)
C(4) N(3) 1.300(10)
C(5) C(6) 1.53(2)
C(6) O(1) 1.250(10)
C(6) O(2) 1.26(2)
C(7) O(3) 1.36(2)
C(7) O(4) 1.220(10)
C(8) O(3) 1.47(2)
C(9) C(10) 1.52(2)
C(9) C(11) 1.52(2)
C(9) N(1) 1.46(2)
C(12) C(13) 1.50(2)
C(12) C(14) 1.53(2)
C(12) N(2) 1.500(10)
C(15) C(16) 1.38(2)
C(15) C(20) 1.38(2)
C(15) N(3) 1.420(10)
C(16) C(17) 1.36(2)
C(16) C(21) 1.50(2)
C(17) C(18) 1.38(2)
C(18) C(19) 1.38(3)
C(19) C(20) 1.44(2)
C(20) C(22) 1.52(2)
C(23) N(4) 1.170(10)
C(24) C(25) 1.38(2)
C(24) C(29) 1.36(2)
C(24) N(4) 1.430(10)
C(25) C(26) 1.40(2)
C(25) C(30) 1.48(2)
C(26) C(27) 1.38(2)
C(27) C(28) 1.38(2)
C(28) C(29) 1.40(2)
C(29) C(31) 1.50(2)
C(32) N(5) 1.18(2)
C(33) C(34) 1.35(2)
C(33) C(38) 1.36(2)
C(33) N(5) 1.420(10)
C(34) C(35) 1.39(2)
C(34) C(39) 1.48(2)
C(35) C(36) 1.37(2)
C(36) C(37) 1.37(2)
C(37) C(38) 1.39(2)
C(38) C(40) 1.49(2)
C(41) N(6) 1.16(2)
C(42) C(43) 1.37(2)
C(42) C(47) 1.37(2)
C(42) N(6) 1.41(2)
C(43) C(44) 1.40(2)
C(43) C(48) 1.49(2)
C(44) C(45) 1.39(2)
C(45) C(46) 1.37(2)
C(46) C(47) 1.37(2)
C(47) C(49) 1.51(2)
C(2) H(2) 1.130(10)
C(3) H(3) 1.120(10)
C(5) H(5) 1.130(10)
C(8) H(81) 1.110(10)
C(8) H(82) 1.100(10)
C(8) H(83) 1.11(2)
C(9) H(9) 1.100(10)
C(10) H(101) 1.13(2)
C(10) H(102) 1.11(2)
C(10) H(103) 1.100(10)
C(11) H(111) 1.100(10)
C(11) H(112) 1.12(2)
C(11) H(113) 1.100(10)
C(12) H(12) 1.110(10)
C(13) H(131) 1.110(10)
C(13) H(132) 1.100(10)
C(13) H(133) 1.100(10)
C(14) H(141) 1.090(10)
C(14) H(142) 1.100(10)
C(14) H(143) 1.100(10)
C(17) H(17) 1.14(2)
C(18) H(18) 1.130(10)
C(19) H(19) 1.120(10)
C(21) H(211) 1.110(10)
C(21) H(212) 1.110(10)
C(21) H(213) 1.11(2)
C(22) H(221) 1.110(10)
C(22) H(222) 1.12(2)
C(22) H(223) 1.090(10)
C(26) H(26) 1.130(10)
C(27) H(27) 1.130(10)
C(28) H(28) 1.13(2)
C(30) H(301) 1.11(2)
C(30) H(302) 1.10(2)
C(30) H(303) 1.12(2)
C(31) H(311) 1.12(2)
C(31) H(312) 1.100(10)
C(31) H(313) 1.11(2)
C(35) H(35) 1.13(2)
C(36) H(36) 1.120(10)
C(37) H(37) 1.14(2)
C(39) H(391) 1.11(2)
C(39) H(392) 1.10(2)
C(39) H(393) 1.13(2)
C(40) H(401) 1.110(10)
C(40) H(402) 1.120(10)
C(40) H(403) 1.09(2)
C(44) H(44) 1.120(10)
C(45) H(45) 1.11(2)
C(46) H(46) 1.13(2)
C(48) H(481) 1.12(2)
C(48) H(482) 1.12(2)
C(48) H(483) 1.12(2)
C(49) H(491) 1.130(10)
C(49) H(492) 1.10(2)
C(49) H(493) 1.12(2)
