#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000437.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_2000437
loop_
_publ_author_name
'Han, F.'
'Mortishire-Smith, R. J.'
'Rainey, P. B.'
'Williams, D. H.'
_publ_section_title
;
 Structure of the white-line-inducing principle isolated from
 Pseudomonas reactans
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1965
_journal_page_last               1968
_journal_paper_doi               10.1107/S0108270192001690
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C54 H95 N9 O17'
_chemical_formula_weight         1159.41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2300(10)
_cell_length_b                   24.370(5)
_cell_length_c                   18.780(2)
_cell_volume                     6512.6(16)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.06
_exptl_crystal_density_diffrn    1.16
_exptl_crystal_F_000             2468
_cod_data_source_file            cr0373.cif
_cod_data_source_block           cr0373a
_cod_original_cell_volume        6512.6(11)
_cod_database_code               2000437
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .4849(3) .3158(2) .0485(3)
C(1A) .4687(5) .2546(2) .0567(3)
C(2) .4535(3) .3366(2) -.0250(3)
N(2A) .5162(3) .3133(2) -.0792(2)
C(2B) .4959(3) .3221(2) -.1484(3)
O(2C) .4243(2) .34460(10) -.1678(2)
C(2D) .5624(3) .2980(2) -.2037(3)
C(2E) .5294(3) .2409(2) -.2266(3)
C(2F) .5872(4) .2174(2) -.2880(3)
C(2G) .5705(4) .1570(2) -.2998(3)
O(2H) .6170(4) .1386(2) -.3554(3)
O(2I) .5224(3) .1295(2) -.2624(3)
N(2J) .6584(3) .2959(2) -.1791(2)
C(2K) .6997(3) .3416(2) -.1551(3)
O(2L) .6601(2) .38730(10) -.1549(2)
C(2M) .8014(3) .3360(2) -.1309(3)
C(2N) .8657(4) .3679(2) -.1789(3)
C(2O) .8632(4) .3513(2) -.2573(3)
C(2P) .9170(5) .3921(3) -.3036(4)
C(2Q) .8984(6) .2929(3) -.2689(4)
N(2R) .8111(3) .3542(2) -.0570(2)
C(3) .4493(3) .3995(2) -.0281(3)
O(3A) .3757(2) .42350(10) -.0182(2)
N(4) .5309(3) .4249(2) -.0400(2)
C(5) .5294(4) .4840(2) -.0513(3)
C(5A) .6298(4) .5075(2) -.0532(3)
C(5B) .6297(5) .5670(3) -.0767(4)
C(5C) .6768(5) .5008(3) .0193(4)
C(6) .4733(3) .4989(2) -.1176(3)
O(6A) .4130(3) .5352(2) -.1173(2)
N(7) .4915(3) .4687(2) -.1764(2)
C(8) .4462(4) .4823(2) -.2441(3)
C(8A) .4890(4) .4467(2) -.3037(3)
C(8B) .5969(4) .4518(3) -.3127(3)
C(8C) .6273(4) .5105(3) -.3235(4)
C(8D) .6264(4) .4162(3) -.3756(4)
C(9) .3399(4) .4758(2) -.2427(3)
O(9A) .2902(2) .5040(2) -.2802(2)
N(10) .3046(3) .4345(2) -.2003(2)
C(11) .2047(3) .4246(2) -.1962(3)
C(11A) .1826(4) .3634(2) -.1957(3)
O(11B) .2245(3) .33460(10) -.1384(2)
C(12) .1571(4) .4512(2) -.1315(3)
O(12A) .0725(3) .4452(2) -.1224(2)
N(13) .2113(3) .4814(2) -.0885(2)
C(14) .1748(4) .5092(2) -.0260(3)
C(14A) .2511(4) .5464(2) .0033(3)
C(14B) .2277(5) .5804(3) .0693(3)
C(14C) .1527(5) .6234(2) .0539(4)
C(14D) .3176(5) .6069(3) .0961(4)
C(15) .1353(4) .4709(2) .0309(3)
O(15A) .0575(2) .4773(2) .0568(2)
N(16) .1916(3) .4282(2) .0498(2)
C(17) .1540(4) .3843(2) .0950(3)
C(17A) .1054(4) .3422(2) .0493(3)
O(17B) .1670(3) .3201(2) -.0036(2)
C(18) .2316(4) .3590(2) .1407(3)
O(18A) .2376(3) .3090(2) .1497(2)
N(19) .2920(3) .3940(2) .1704(2)
C(20) .3733(4) .3755(3) .2103(3)
C(20A) .4161(5) .4242(3) .2502(4)
C(20B) .4579(6) .4643(3) .1996(6)
C(20C) .4880(7) .4103(4) .3068(5)
C(20D) .4527(10) .3720(5) .3619(5)
C(21) .4445(4) .3454(2) .1657(3)
O(21A) .5140(3) .3236(2) .1894(2)
O(22) .4240(2) .34600(10) .0961(2)
C(A) .7615(4) .3288(2) -.0056(3)
O(A1) .7041(2) .2916(2) -.0193(2)
C(B) .7781(4) .3495(2) .0703(3)
C(C) .7606(4) .3039(2) .1259(3)
O(C1) .8294(2) .26220(10) .1152(2)
C(D) .7663(4) .3280(2) .2007(3)
C(E) .7388(4) .2869(2) .2584(3)
C(F) .7414(6) .3125(3) .3326(3)
C(G) .7006(7) .2733(3) .3896(4)
C(H) .6971(9) .2971(3) .4619(4)
C(I) .6513(9) .2601(5) .5176(5)
C(J) .5477(11) .2524(6) .5073(7)
O(1) -.0890(3) .4529(2) -.0368(3)
O(2) -.114(2) .5036(14) -.0729(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(1A) 1.516(8)
C(1) C(2) 1.537(7)
C(1) O(22) 1.446(6)
C(2) N(2A) 1.467(6)
C(2) C(3) 1.537(8)
N(2A) C(2B) 1.349(7)
C(2B) O(2C) 1.213(6)
C(2B) C(2D) 1.522(7)
C(2D) C(2E) 1.530(7)
C(2D) N(2J) 1.443(6)
C(2E) C(2F) 1.528(7)
C(2F) C(2G) 1.507(8)
C(2G) O(2H) 1.316(8)
C(2G) O(2I) 1.188(7)
N(2J) C(2K) 1.338(7)
C(2K) O(2L) 1.247(6)
C(2K) C(2M) 1.524(7)
C(2M) C(2N) 1.500(7)
C(2M) N(2R) 1.464(7)
C(2N) C(2O) 1.527(8)
C(2O) C(2P) 1.527(9)
C(2O) C(2Q) 1.524(10)
N(2R) C(A) 1.347(7)
C(3) O(3A) 1.213(6)
C(3) N(4) 1.334(6)
N(4) C(5) 1.457(7)
C(5) C(5A) 1.539(8)
C(5) C(6) 1.523(7)
C(5A) C(5B) 1.517(9)
C(5A) C(5C) 1.525(9)
C(6) O(6A) 1.231(6)
C(6) N(7) 1.351(7)
N(7) C(8) 1.465(7)
C(8) C(8A) 1.543(8)
C(8) C(9) 1.522(7)
C(8A) C(8B) 1.551(8)
C(8B) C(8C) 1.508(9)
C(8B) C(8D) 1.525(9)
C(9) O(9A) 1.211(6)
C(9) N(10) 1.378(6)
N(10) C(11) 1.444(6)
C(11) C(11A) 1.523(8)
C(11) C(12) 1.536(7)
C(11A) O(11B) 1.417(7)
C(12) O(12A) 1.225(6)
C(12) N(13) 1.336(7)
N(13) C(14) 1.452(7)
C(14) C(14A) 1.518(8)
C(14) C(15) 1.524(8)
C(14A) C(14B) 1.527(8)
C(14B) C(14C) 1.523(9)
C(14B) C(14D) 1.518(10)
C(15) O(15A) 1.220(6)
C(15) N(16) 1.360(7)
N(16) C(17) 1.467(7)
C(17) C(17A) 1.506(8)
C(17) C(18) 1.529(8)
C(17A) O(17B) 1.430(7)
C(18) O(18A) 1.233(6)
C(18) N(19) 1.334(7)
N(19) C(20) 1.451(7)
C(20) C(20A) 1.532(9)
C(20) C(21) 1.505(8)
C(20A) C(20B) 1.487(11)
C(20A) C(20C) 1.514(12)
C(20C) C(20D) 1.480(14)
C(21) O(21A) 1.206(7)
C(21) O(22) 1.341(6)
C(A) O(A1) 1.248(7)
C(A) C(B) 1.530(8)
C(B) C(C) 1.545(8)
C(C) O(C1) 1.426(6)
C(C) C(D) 1.526(8)
C(D) C(E) 1.526(8)
C(E) C(F) 1.527(8)
C(F) C(G) 1.547(10)
C(G) C(H) 1.478(11)
C(H) C(I) 1.527(14)
C(I) C(J) 1.50(2)
