#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012679.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_2012679
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o268
_journal_page_last  o271
_publ_section_title
;
Pseudophomins A and B, a class of cyclic lipodepsipeptides isolated from a
Pseudomonas species
;
loop_
_publ_author_name
  'Quail, J. Wilson'
  'Ismail, Nargis'
  'Pedras, M. Soledade C.'
  'Boyetchko, Susan M.'
_chemical_name_common  'pseudophomin B'
_chemical_formula_moiety  'C57 H101 N9 O16, H2 O'
_chemical_formula_sum  'C57 H103 N9 O17'
_chemical_formula_iupac  'C57 H101 N9 O16, H2 O'
_chemical_formula_weight  1186.48
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'p 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  14.245(2)
_cell_length_b  18.870(3)
_cell_length_c  24.558(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  6601.7(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.194
_diffrn_ambient_temperature  100(2)
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
  O7 0.41800(13) 0.40710(10) 0.86422(7) 0.0291(4) Uani d . 1 . . O
  O12A 0.2711(2) 0.51384(15) 1.11902(9) 0.0660(8) Uani d . 1 . . O
  O12B 0.3664(2) 0.60602(14) 1.11242(10) 0.0658(8) Uani d . 1 . . O
  H12B 0.3522 0.6109 1.1454 0.099 Uiso calc R 1 . . H
  O13 0.18351(13) 0.42247(10) 0.90369(8) 0.0314(5) Uani d . 1 . . O
  O16 0.18245(13) 0.15731(9) 0.90711(8) 0.0304(4) Uani d . 1 . . O
  O18 0.13780(13) 0.26639(10) 0.82620(7) 0.0303(4) Uani d . 1 . . O
  O25 0.17492(14) 0.36285(10) 0.71467(8) 0.0331(5) Uani d . 1 . . O
  O32 0.04339(13) 0.52155(10) 0.74201(8) 0.0346(5) Uani d . 1 . . O
  O35 -0.01294(14) 0.38268(11) 0.91159(8) 0.0363(5) Uani d . 1 . . O
  H35 -0.0482 0.3470 0.9114 0.054 Uiso calc R 1 . . H
  O36 -0.16736(15) 0.36483(12) 0.80377(10) 0.0475(6) Uani d . 1 . . O
  O43 -0.17840(14) 0.18628(10) 0.77278(8) 0.0357(5) Uani d . 1 . . O
  O46 -0.07219(16) 0.24991(11) 0.92860(8) 0.0417(5) Uani d . 1 . . O
  H46 -0.0640 0.2437 0.9621 0.063 Uiso calc R 1 . . H
  O47 -0.00242(15) 0.09530(12) 0.94184(8) 0.0407(5) Uani d . 1 . . O
  O54 0.27816(17) 0.06772(12) 0.92937(10) 0.0504(6) Uani d . 1 . . O
  O1' 0.45712(13) 0.26977(10) 0.96031(8) 0.0304(4) Uani d . 1 . . O
  O3' 0.58564(14) 0.13792(10) 0.98978(8) 0.0342(5) Uani d . 1 . . O
  H3'O 0.5627 0.1330 1.0211 0.051 Uiso calc R 1 . . H
  O99 0.67557(16) 0.27874(13) 0.80563(10) 0.0486(6) Uani d D 1 . . O
  H99A 0.703 0.2447 0.7893 0.058 Uiso d D 1 . . H
  H99B 0.720 0.3102 0.8061 0.058 Uiso d D 1 . . H
  N1 0.56233(16) 0.30489(12) 0.89835(9) 0.0302(5) Uani d . 1 . . N
  H1 0.5981 0.2933 0.8705 0.036 Uiso calc R 1 . . H
  N8 0.41626(15) 0.43055(12) 0.95428(9) 0.0260(5) Uani d . 1 . . N
  H8 0.4475 0.4309 0.9852 0.031 Uiso calc R 1 . . H
  N14 0.27332(16) 0.33331(11) 0.93598(9) 0.0259(5) Uani d . 1 . . N
  H14 0.3237 0.3209 0.9544 0.031 Uiso calc R 1 . . H
  N19 0.29194(15) 0.29289(11) 0.82638(9) 0.0255(5) Uani d . 1 . . N
  H19 0.3444 0.2963 0.8451 0.031 Uiso calc R 1 . . H
  N26 0.24824(16) 0.42551(12) 0.77983(9) 0.0281(5) Uani d . 1 . . N
  H26 0.2876 0.4248 0.8074 0.034 Uiso calc R 1 . . H
  N33 0.06138(16) 0.44679(12) 0.81302(9) 0.0276(5) Uani d . 1 . . N
  H33 0.1014 0.4235 0.8337 0.033 Uiso calc R 1 . . H
  N37 -0.02709(17) 0.33135(12) 0.76936(10) 0.0317(5) Uani d . 1 . . N
  H37 0.0332 0.3412 0.7673 0.038 Uiso calc R 1 . . H
  N44 -0.04605(17) 0.19468(13) 0.82272(9) 0.0317(5) Uani d . 1 . . N
  H44 0.0125 0.2094 0.8239 0.038 Uiso calc R 1 . . H
  N48 0.05812(17) 0.07860(12) 0.85853(10) 0.0329(6) Uani d . 1 B . N
  H48 0.0495 0.0833 0.8232 0.040 Uiso calc R 1 . . H
  C2 0.55715(19) 0.37879(14) 0.91569(11) 0.0273(6) Uani d . 1 . . C
  H2 0.5754 0.3821 0.9549 0.033 Uiso calc R 1 . . H
  C3 0.6233(2) 0.42399(17) 0.88212(13) 0.0369(7) Uani d . 1 . . C
  H3A 0.6035 0.4220 0.8435 0.044 Uiso calc R 1 . . H
  H3B 0.6872 0.4036 0.8845 0.044 Uiso calc R 1 . . H
  C4 0.6274(2) 0.50161(17) 0.89989(13) 0.0440(8) Uani d . 1 . . C
  H4A 0.5615 0.5195 0.9026 0.053 Uiso calc R 1 . . H
  C5 0.6725(3) 0.5089(2) 0.95559(17) 0.0690(12) Uani d . 1 . . C
  H5A 0.6382 0.4797 0.9819 0.103 Uiso calc R 1 . . H
  H5B 0.6705 0.5586 0.9671 0.103 Uiso calc R 1 . . H
  H5C 0.7380 0.4930 0.9537 0.103 Uiso calc R 1 . . H
  C6 0.6780(3) 0.5457(2) 0.85788(17) 0.0619(11) Uani d . 1 . . C
  H6A 0.6468 0.5404 0.8225 0.093 Uiso calc R 1 . . H
  H6B 0.7432 0.5296 0.8549 0.093 Uiso calc R 1 . . H
  H6C 0.6768 0.5956 0.8689 0.093 Uiso calc R 1 . . H
  C7 0.45698(19) 0.40586(14) 0.90890(11) 0.0277(6) Uani d . 1 . . C
  C9 0.32010(19) 0.45684(14) 0.95234(11) 0.0282(6) Uani d . 1 . . C
  H9 0.3191 0.4996 0.9283 0.034 Uiso calc R 1 . . H
  C10 0.2865(2) 0.47931(15) 1.00853(11) 0.0314(6) Uani d . 1 . . C
  H10A 0.2888 0.4378 1.0331 0.038 Uiso calc R 1 . . H
  H10B 0.2203 0.4948 1.0059 0.038 Uiso calc R 1 . . H
  C11 0.3445(2) 0.53908(16) 1.03340(12) 0.0376(7) Uani d . 1 . . C
  H11A 0.4120 0.5277 1.0297 0.045 Uiso calc R 1 . . H
  H11B 0.3324 0.5834 1.0131 0.045 Uiso calc R 1 . . H
  C12 0.3218(2) 0.55033(18) 1.09211(13) 0.0401(7) Uani d . 1 . . C
  C13 0.25335(19) 0.40226(15) 0.92815(10) 0.0259(6) Uani d . 1 . . C
  C15 0.2110(2) 0.27943(14) 0.91380(11) 0.0267(6) Uani d . 1 . . C
  H15 0.1458 0.2894 0.9268 0.032 Uiso calc R 1 . . H
  C16 0.2414(2) 0.20716(14) 0.93613(11) 0.0285(6) Uani d . 1 . . C
  H16 0.3090 0.1983 0.9276 0.034 Uiso calc R 1 . . H
  C17 0.2245(3) 0.20080(18) 0.99670(12) 0.0423(8) Uani d . 1 . . C
  H17A 0.2438 0.1536 1.0091 0.063 Uiso calc R 1 . . H
  H17B 0.1576 0.2077 1.0044 0.063 Uiso calc R 1 . . H
  H17C 0.2612 0.2369 1.0159 0.063 Uiso calc R 1 . . H
  C18 0.2104(2) 0.27934(14) 0.85172(11) 0.0266(6) Uani d . 1 . . C
  C20 0.29244(19) 0.30193(15) 0.76732(11) 0.0273(6) Uani d . 1 . . C
  H20 0.2634 0.2589 0.7506 0.033 Uiso calc R 1 . . H
  C21 0.3939(2) 0.30823(16) 0.74620(12) 0.0331(7) Uani d . 1 . . C
  H21A 0.4257 0.3463 0.7677 0.040 Uiso calc R 1 . . H
  C22 0.3962(2) 0.33029(18) 0.68617(12) 0.0433(8) Uani d . 1 . . C
  H22A 0.4623 0.3382 0.6754 0.052 Uiso calc R 1 . . H
  H22B 0.3627 0.3760 0.6823 0.052 Uiso calc R 1 . . H
  C23 0.4470(2) 0.23960(18) 0.75621(13) 0.0442(8) Uani d . 1 . . C
  H23A 0.5114 0.2443 0.7426 0.066 Uiso calc R 1 . . H
  H23B 0.4155 0.2007 0.7372 0.066 Uiso calc R 1 . . H
  H23C 0.4485 0.2296 0.7954 0.066 Uiso calc R 1 . . H
  C24 0.3518(3) 0.2762(2) 0.64624(15) 0.0645(11) Uani d . 1 . . C
  H24A 0.3555 0.2947 0.6090 0.097 Uiso calc R 1 . . H
  H24B 0.2859 0.2685 0.6560 0.097 Uiso calc R 1 . . H
  H24C 0.3860 0.2312 0.6484 0.097 Uiso calc R 1 . . H
  C25 0.2333(2) 0.36585(15) 0.75176(11) 0.0272(6) Uani d . 1 . . C
  C27 0.20118(19) 0.49181(14) 0.76603(11) 0.0287(6) Uani d . 1 . . C
  H27 0.2153 0.5028 0.7270 0.034 Uiso calc R 1 . . H
  C28 0.2413(2) 0.55155(15) 0.80072(12) 0.0320(7) Uani d . 1 . . C
  H28A 0.2269 0.5413 0.8394 0.038 Uiso calc R 1 . . H
  H28B 0.2084 0.5960 0.7910 0.038 Uiso calc R 1 . . H
  C29 0.3471(2) 0.56429(17) 0.79557(14) 0.0402(8) Uani d . 1 . . C
  H29A 0.3799 0.5213 0.8099 0.048 Uiso calc R 1 . . H
  C30 0.3780(2) 0.57473(18) 0.73701(15) 0.0478(8) Uani d . 1 . . C
  H30A 0.4460 0.5824 0.7359 0.072 Uiso calc R 1 . . H
  H30B 0.3458 0.6160 0.7216 0.072 Uiso calc R 1 . . H
  H30C 0.3622 0.5325 0.7157 0.072 Uiso calc R 1 . . H
  C31 0.3755(3) 0.62661(19) 0.83088(15) 0.0537(9) Uani d . 1 . . C
  H31A 0.4432 0.6346 0.8275 0.081 Uiso calc R 1 . . H
  H31B 0.3600 0.6164 0.8690 0.081 Uiso calc R 1 . . H
  H31C 0.3416 0.6691 0.8190 0.081 Uiso calc R 1 . . H
  C32 0.0946(2) 0.48769(14) 0.77236(11) 0.0287(6) Uani d . 1 . . C
  C34 -0.03809(19) 0.43998(15) 0.82367(11) 0.0291(6) Uani d . 1 . . C
  H34 -0.0700 0.4825 0.8079 0.035 Uiso calc R 1 . . H
  C35 -0.0579(2) 0.43934(16) 0.88470(12) 0.0346(7) Uani d . 1 . . C
  H35A -0.0363 0.4846 0.9008 0.041 Uiso calc R 1 . . H
  H35B -0.1265 0.4357 0.8906 0.041 Uiso calc R 1 . . H
  C36 -0.0820(2) 0.37418(15) 0.79773(12) 0.0318(7) Uani d . 1 . . C
  C38 -0.0622(2) 0.26824(15) 0.74111(12) 0.0332(7) Uani d . 1 . . C
  H38 -0.1145 0.2831 0.7165 0.040 Uiso calc R 1 . . H
  C39 0.0164(2) 0.23866(16) 0.70610(12) 0.0350(7) Uani d . 1 . . C
  H39A 0.0710 0.2291 0.7299 0.042 Uiso calc R 1 . . H
  H39B 0.0355 0.2757 0.6798 0.042 Uiso calc R 1 . . H
  C40 -0.0057(2) 0.17153(16) 0.67446(12) 0.0402(8) Uani d . 1 . . C
  H40A -0.0275 0.1347 0.7009 0.048 Uiso calc R 1 . . H
  C41 -0.0821(3) 0.1826(2) 0.63279(14) 0.0554(10) Uani d . 1 . . C
  H41A -0.1391 0.1995 0.6510 0.083 Uiso calc R 1 . . H
  H41B -0.0953 0.1377 0.6143 0.083 Uiso calc R 1 . . H
  H41C -0.0615 0.2179 0.6060 0.083 Uiso calc R 1 . . H
  C42 0.0838(3) 0.14466(19) 0.64743(15) 0.0570(10) Uani d . 1 . . C
  H42A 0.0699 0.1014 0.6269 0.086 Uiso calc R 1 . . H
  H42B 0.1309 0.1343 0.6754 0.086 Uiso calc R 1 . . H
  H42C 0.1081 0.1810 0.6226 0.086 Uiso calc R 1 . . H
  C43 -0.1007(2) 0.21293(15) 0.78120(12) 0.0315(7) Uani d . 1 . . C
  C45 -0.0833(2) 0.15004(15) 0.86650(11) 0.0315(6) Uani d . 1 . . C
  H45 -0.1305 0.1169 0.8503 0.038 Uiso calc R 1 . . H
  C46 -0.1328(2) 0.19588(16) 0.90783(14) 0.0402(7) Uani d . 1 . . C
  H46A -0.1883 0.2182 0.8907 0.048 Uiso calc R 1 . . H
  H46B -0.1550 0.1659 0.9383 0.048 Uiso calc R 1 . . H
  C47 -0.0055(2) 0.10588(15) 0.89238(12) 0.0319(7) Uani d . 1 . . C
  C49 0.1411(2) 0.04152(15) 0.87763(13) 0.0402(8) Uani d D 1 . . C
  H49 0.1158 0.0105 0.9072 0.048 Uiso calc R 1 A 1 H
  C50 0.1880(4) -0.0109(3) 0.8397(2) 0.0389(16) Uiso d PD 0.564(7) B 1 C
  H50 0.2485 -0.0265 0.8566 0.047 Uiso calc PR 0.564(7) B 1 H
  C51 0.2091(4) 0.0265(3) 0.7883(2) 0.0401(16) Uiso d PD 0.564(7) B 1 C
  H51A 0.1509 0.0490 0.7746 0.048 Uiso calc PR 0.564(7) B 1 H
  H51B 0.2299 -0.0085 0.7608 0.048 Uiso calc PR 0.564(7) B 1 H
  C52 0.1261(4) -0.0748(3) 0.8324(3) 0.0527(19) Uiso d PD 0.564(7) B 1 C
  H52A 0.1563 -0.1081 0.8072 0.079 Uiso calc PR 0.564(7) B 1 H
  H52B 0.0654 -0.0600 0.8174 0.079 Uiso calc PR 0.564(7) B 1 H
  H52C 0.1164 -0.0979 0.8676 0.079 Uiso calc PR 0.564(7) B 1 H
  C53A 0.2862(15) 0.0841(11) 0.7949(9) 0.027(6) Uiso d PD 0.1522(18) B 1 C
  H53D 0.2992 0.1057 0.7594 0.040 Uiso calc PR 0.1522(18) B 1 H
  H53E 0.3436 0.0623 0.8091 0.040 Uiso calc PR 0.1522(18) B 1 H
  H53F 0.2643 0.1206 0.8203 0.040 Uiso calc PR 0.1522(18) B 1 H
  C53 0.2610(8) 0.0956(5) 0.7892(4) 0.035(3) Uiso d PD 0.411(5) B 6 C
  H53A 0.279(4) 0.108(2) 0.7516(11) 0.052 Uiso d PD 0.411(5) B 6 H
  H53B 0.318(3) 0.092(3) 0.811(2) 0.052 Uiso d PD 0.411(5) B 6 H
  H53C 0.220(3) 0.1339(18) 0.803(2) 0.052 Uiso d PD 0.411(5) B 6 H
  C50B 0.1888(6) 0.0191(5) 0.8248(2) 0.060(3) Uiso d PD 0.436(7) B 2 C
  H50B 0.1382 -0.0051 0.8036 0.072 Uiso calc PR 0.436(7) B 2 H
  C51B 0.2662(7) -0.0369(5) 0.8300(4) 0.081(3) Uiso d PD 0.436(7) B 2 C
  H51C 0.3079 -0.0220 0.8602 0.097 Uiso calc PR 0.436(7) B 2 H
  H51D 0.2359 -0.0817 0.8414 0.097 Uiso calc PR 0.436(7) B 2 H
  C52B 0.2265(12) 0.0770(9) 0.7856(6) 0.110(5) Uiso d PD 0.436(7) B 2 C
  H52D 0.1767 0.1114 0.7781 0.165 Uiso calc PR 0.436(7) B 2 H
  H52E 0.2468 0.0550 0.7515 0.165 Uiso calc PR 0.436(7) B 2 H
  H52F 0.2799 0.1012 0.8026 0.165 Uiso calc PR 0.436(7) B 2 H
  C53C 0.3275(14) -0.0534(11) 0.7821(7) 0.091(6) Uiso d PD 0.253(4) B 2 C
  H53J 0.3734 -0.0896 0.7923 0.137 Uiso calc PR 0.253(4) B 2 H
  H53K 0.3604 -0.0103 0.7706 0.137 Uiso calc PR 0.253(4) B 2 H
  H53L 0.2887 -0.0709 0.7521 0.137 Uiso calc PR 0.253(4) B 2 H
  C53B 0.227(2) -0.1031(12) 0.8587(12) 0.099(9) Uiso d PD 0.183(3) B 7 C
  H53G 0.279(4) -0.131(6) 0.872(8) 0.149 Uiso d PD 0.183(3) B 7 H
  H53H 0.192(13) -0.129(6) 0.831(3) 0.149 Uiso d PD 0.183(3) B 7 H
  H53I 0.185(12) -0.091(3) 0.889(6) 0.149 Uiso d PD 0.183(3) B 7 H
  C54 0.2083(2) 0.08940(15) 0.90773(12) 0.0332(7) Uani d . 1 B . C
  C1' 0.5138(2) 0.25485(15) 0.92402(11) 0.0293(6) Uani d . 1 . . C
  C2' 0.5279(2) 0.17942(15) 0.90517(12) 0.0340(7) Uani d . 1 . . C
  H2'A 0.5920 0.1746 0.8900 0.041 Uiso calc R 1 . . H
  H2'B 0.4827 0.1691 0.8756 0.041 Uiso calc R 1 . . H
  C3' 0.5151(2) 0.12539(15) 0.95024(11) 0.0304(6) Uani d . 1 . . C
  H3'A 0.4522 0.1327 0.9674 0.036 Uiso calc R 1 . . H
  C4' 0.5204(2) 0.05014(16) 0.92806(13) 0.0415(8) Uani d . 1 . . C
  H4'A 0.4772 0.0457 0.8967 0.050 Uiso calc R 1 . . H
  H4'B 0.5849 0.0411 0.9147 0.050 Uiso calc R 1 . . H
  C5' 0.4951(3) -0.00552(17) 0.97037(16) 0.0521(9) Uani d . 1 D . C
  H5'A 0.4324 0.0054 0.9855 0.063 Uiso calc R 1 . . H
  H5'B 0.5411 -0.0034 1.0006 0.063 Uiso calc R 1 . . H
  C6' 0.4941(5) -0.0801(2) 0.9469(2) 0.1027(19) Uani d D 1 . . C
  H6'A 0.5597 -0.0966 0.9430 0.123 Uiso calc R 1 C 3 H
  H6'B 0.4660 -0.0784 0.9101 0.123 Uiso calc R 1 C 3 H
  C7' 0.4401(10) -0.1339(5) 0.9812(4) 0.047(2) Uiso d PD 0.37 D 3 C
  H7'A 0.4752 -0.1422 1.0154 0.056 Uiso calc PR 0.37 D 3 H
  H7'B 0.3786 -0.1132 0.9910 0.056 Uiso calc PR 0.37 D 3 H
  C8' 0.4234(9) -0.2051(5) 0.9535(5) 0.072(3) Uiso d PD 0.37 D 3 C
  H8'A 0.3814 -0.1976 0.9220 0.086 Uiso calc PR 0.37 D 3 H
  H8'B 0.4841 -0.2227 0.9393 0.086 Uiso calc PR 0.37 D 3 H
  C9' 0.3810(11) -0.2617(8) 0.9894(7) 0.113(5) Uiso d PD 0.37 D 3 C
  H9'A 0.4259 -0.2734 1.0188 0.135 Uiso calc PR 0.37 D 3 H
  H9'B 0.3712 -0.3051 0.9675 0.135 Uiso calc PR 0.37 D 3 H
  C10' 0.2869(11) -0.2396(13) 1.0150(7) 0.143(7) Uiso d PD 0.37 D 3 C
  H10'A 0.2648 -0.2787 1.0386 0.172 Uiso calc PR 0.37 D 3 H
  H10'B 0.2981 -0.1979 1.0386 0.172 Uiso calc PR 0.37 D 3 H
  C11' 0.2101(11) -0.2215(11) 0.9759(7) 0.109(6) Uiso d PD 0.37 D 3 C
  H11'A 0.2052 -0.2604 0.9490 0.131 Uiso calc PR 0.37 D 3 H
  H11'B 0.2288 -0.1783 0.9558 0.131 Uiso calc PR 0.37 D 3 H
  C12' 0.1103(13) -0.2086(13) 1.0005(9) 0.150(8) Uiso d PD 0.37 D 3 C
  H12'A 0.0656 -0.1992 0.9710 0.225 Uiso calc PR 0.37 D 3 H
  H12'B 0.1124 -0.1677 1.0251 0.225 Uiso calc PR 0.37 D 3 H
  H12'C 0.0904 -0.2507 1.0208 0.225 Uiso calc PR 0.37 D 3 H
  C7'A 0.4942(11) -0.1370(8) 0.9781(6) 0.065(4) Uiso d PD 0.30 D 4 C
  H7'C 0.5273 -0.1293 1.0131 0.078 Uiso calc PR 0.30 D 4 H
  H7'D 0.5202 -0.1791 0.9594 0.078 Uiso calc PR 0.30 D 4 H
  C8'A 0.3888(10) -0.1410(7) 0.9849(6) 0.059(3) Uiso d PD 0.30 D 4 C
  H8'C 0.3617 -0.0930 0.9805 0.071 Uiso calc PR 0.30 D 4 H
  H8'D 0.3740 -0.1576 1.0222 0.071 Uiso calc PR 0.30 D 4 H
  C9'A 0.3435(19) -0.1916(15) 0.9432(11) 0.149(11) Uiso d PD 0.30 D 4 C
  H9'C 0.3896 -0.2056 0.9150 0.178 Uiso calc PR 0.30 D 4 H
  H9'D 0.2893 -0.1687 0.9252 0.178 Uiso calc PR 0.30 D 4 H
  C10'A 0.310(2) -0.2593(14) 0.978(2) 0.33(3) Uiso d PD 0.30 D 4 C
  H10'C 0.2892 -0.2989 0.9542 0.398 Uiso calc PR 0.30 D 4 H
  H10'D 0.3590 -0.2760 1.0034 0.398 Uiso calc PR 0.30 D 4 H
  C11'A 0.2287(16) -0.2222(11) 1.0064(8) 0.096(6) Uiso d PD 0.30 D 4 C
  H11'C 0.2528 -0.1914 1.0359 0.115 Uiso calc PR 0.30 D 4 H
  H11'D 0.1860 -0.2578 1.0226 0.115 Uiso calc PR 0.30 D 4 H
  C12'A 0.174(2) -0.1763(16) 0.9631(12) 0.162(11) Uiso d PD 0.30 D 4 C
  H12'D 0.1177 -0.1563 0.9798 0.243 Uiso calc PR 0.30 D 4 H
  H12'E 0.1565 -0.2062 0.9321 0.243 Uiso calc PR 0.30 D 4 H
  H12'F 0.2149 -0.1377 0.9503 0.243 Uiso calc PR 0.30 D 4 H
  C7'B 0.4140(10) -0.0977(6) 0.9184(6) 0.070(3) Uiso d PD 0.33 D 5 C
  H7'E 0.4206 -0.0801 0.8807 0.084 Uiso calc PR 0.33 D 5 H
  H7'F 0.3602 -0.0726 0.9351 0.084 Uiso calc PR 0.33 D 5 H
  C8'B 0.3911(13) -0.1766(8) 0.9163(7) 0.104(5) Uiso d PD 0.33 D 5 C
  H8'E 0.4509 -0.2032 0.9152 0.125 Uiso calc PR 0.33 D 5 H
  H8'F 0.3575 -0.1862 0.8818 0.125 Uiso calc PR 0.33 D 5 H
  C9'B 0.3317(13) -0.2057(14) 0.9635(10) 0.151(10) Uiso d PD 0.33 D 5 C
  H9'E 0.3549 -0.1880 0.9990 0.181 Uiso calc PR 0.33 D 5 H
  H9'F 0.3324 -0.2582 0.9639 0.181 Uiso calc PR 0.33 D 5 H
  C10'B 0.2292(8) -0.1762(7) 0.9508(5) 0.060(3) Uiso d PD 0.33 D 5 C
  H10'E 0.2291 -0.1238 0.9511 0.072 Uiso calc PR 0.33 D 5 H
  H10'F 0.2077 -0.1926 0.9146 0.072 Uiso calc PR 0.33 D 5 H
  C11'B 0.1645(10) -0.2052(8) 0.9958(6) 0.074(4) Uiso d PD 0.33 D 5 C
  H11'E 0.1925 -0.1941 1.0317 0.089 Uiso calc PR 0.33 D 5 H
  H11'F 0.1611 -0.2574 0.9924 0.089 Uiso calc PR 0.33 D 5 H
  C12'B 0.0630(8) -0.1743(7) 0.9937(5) 0.063(3) Uiso d PD 0.33 D 5 C
  H12'G 0.0253 -0.1951 1.0230 0.095 Uiso calc PR 0.33 D 5 H
  H12'H 0.0343 -0.1857 0.9585 0.095 Uiso calc PR 0.33 D 5 H
  H12'I 0.0654 -0.1227 0.9983 0.095 Uiso calc PR 0.33 D 5 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
  O7 0.0294(10) 0.0363(11) 0.0217(10) -0.0022(8) -0.0028(9) 0.0018(8)
  O12A 0.0836(19) 0.0794(18) 0.0351(13) -0.0375(16) 0.0123(14) -0.0148(13)
  O12B 0.0822(19) 0.0721(17) 0.0430(14) -0.0398(15) 0.0214(14) -0.0265(13)
  O13 0.0269(10) 0.0395(11) 0.0277(10) 0.0019(9) -0.0042(9) -0.0009(9)
  O16 0.0321(10) 0.0265(10) 0.0326(10) -0.0013(8) -0.0030(9) -0.0012(8)
  O18 0.0284(11) 0.0361(11) 0.0265(10) -0.0055(8) -0.0026(9) 0.0007(8)
  O25 0.0346(11) 0.0385(11) 0.0262(10) -0.0053(9) -0.0059(10) 0.0064(8)
  O32 0.0340(11) 0.0371(11) 0.0327(11) 0.0013(9) -0.0071(10) 0.0091(9)
  O35 0.0342(11) 0.0394(12) 0.0353(11) -0.0071(9) -0.0045(10) 0.0082(9)
  O36 0.0299(12) 0.0565(14) 0.0561(14) -0.0097(10) 0.0073(11) -0.0150(12)
  O43 0.0289(11) 0.0369(11) 0.0412(12) -0.0064(9) -0.0041(10) -0.0063(9)
  O46 0.0650(15) 0.0365(11) 0.0237(10) -0.0062(11) 0.0019(11) 0.0014(9)
  O47 0.0438(13) 0.0537(13) 0.0246(11) -0.0079(10) 0.0041(10) 0.0031(9)
  O54 0.0557(14) 0.0388(12) 0.0568(14) 0.0100(11) -0.0193(13) 0.0018(11)
  O1' 0.0323(11) 0.0341(10) 0.0246(10) 0.0035(8) 0.0027(9) 0.0045(8)
  O3' 0.0323(11) 0.0424(11) 0.0278(10) -0.0016(9) -0.0039(9) -0.0003(9)
  O99 0.0338(12) 0.0512(14) 0.0607(15) -0.0083(10) 0.0152(12) -0.0167(12)
  N1 0.0282(12) 0.0356(13) 0.0268(12) 0.0027(10) 0.0042(11) 0.0020(10)
  N8 0.0251(12) 0.0319(12) 0.0209(11) 0.0002(10) -0.0030(10) -0.0012(10)
  N14 0.0259(12) 0.0291(12) 0.0226(11) -0.0011(10) -0.0032(10) 0.0008(9)
  N19 0.0232(12) 0.0309(12) 0.0224(12) 0.0004(9) 0.0001(10) 0.0006(9)
  N26 0.0286(12) 0.0306(12) 0.0250(12) 0.0003(10) -0.0029(10) 0.0016(10)
  N33 0.0261(12) 0.0301(12) 0.0268(12) 0.0018(10) -0.0026(11) 0.0048(10)
  N37 0.0278(13) 0.0351(13) 0.0321(13) -0.0038(10) 0.0008(11) -0.0018(11)
  N44 0.0273(12) 0.0411(13) 0.0266(13) -0.0080(11) -0.0003(11) 0.0007(10)
  N48 0.0394(14) 0.0345(13) 0.0249(12) -0.0055(11) 0.0001(12) -0.0044(10)
  C2 0.0243(14) 0.0326(14) 0.0249(14) 0.0022(11) -0.0009(13) 0.0012(12)
  C3 0.0284(16) 0.0438(17) 0.0384(17) -0.0012(13) 0.0054(14) 0.0038(14)
  C4 0.0421(18) 0.0403(17) 0.050(2) -0.0037(14) 0.0077(17) 0.0067(15)
  C5 0.089(3) 0.051(2) 0.067(3) -0.027(2) -0.013(2) 0.0015(19)
  C6 0.055(2) 0.053(2) 0.077(3) -0.0050(18) 0.019(2) 0.017(2)
  C7 0.0292(15) 0.0277(14) 0.0261(15) -0.0059(11) -0.0003(14) 0.0019(12)
  C9 0.0279(14) 0.0290(14) 0.0278(15) 0.0003(12) -0.0038(13) 0.0039(11)
  C10 0.0341(16) 0.0328(15) 0.0274(15) 0.0004(13) 0.0000(14) -0.0014(12)
  C11 0.0422(18) 0.0355(16) 0.0352(17) -0.0014(14) 0.0043(15) -0.0065(13)
  C12 0.0384(17) 0.0473(18) 0.0348(17) -0.0057(15) 0.0055(16) -0.0088(15)
  C13 0.0263(15) 0.0370(15) 0.0143(13) 0.0037(12) 0.0021(12) 0.0022(11)
  C15 0.0256(14) 0.0318(15) 0.0226(14) -0.0024(11) 0.0016(12) 0.0020(11)
  C16 0.0295(15) 0.0303(14) 0.0257(14) -0.0049(12) -0.0024(13) -0.0008(12)
  C17 0.053(2) 0.0434(18) 0.0307(16) -0.0132(16) -0.0042(16) 0.0055(14)
  C18 0.0306(15) 0.0255(14) 0.0238(14) 0.0021(11) -0.0008(14) -0.0002(11)
  C20 0.0300(15) 0.0315(14) 0.0204(14) 0.0020(12) 0.0006(12) -0.0008(11)
  C21 0.0288(16) 0.0426(17) 0.0280(15) -0.0003(13) 0.0064(13) -0.0004(13)
  C22 0.0405(18) 0.053(2) 0.0363(18) 0.0022(15) 0.0143(15) 0.0074(15)
  C23 0.0400(18) 0.056(2) 0.0366(17) 0.0089(16) 0.0062(15) 0.0014(15)
  C24 0.073(3) 0.085(3) 0.036(2) 0.003(2) 0.007(2) -0.0042(19)
  C25 0.0279(15) 0.0361(15) 0.0177(13) -0.0027(12) 0.0034(13) 0.0041(11)
  C27 0.0306(16) 0.0283(14) 0.0271(15) 0.0004(12) -0.0002(13) 0.0073(11)
  C28 0.0363(16) 0.0290(15) 0.0307(15) -0.0022(12) -0.0019(14) 0.0067(12)
  C29 0.0323(16) 0.0361(16) 0.052(2) -0.0062(13) -0.0068(15) 0.0114(15)
  C30 0.0380(18) 0.0411(18) 0.064(2) -0.0031(14) 0.0053(18) 0.0063(16)
  C31 0.049(2) 0.051(2) 0.061(2) -0.0194(17) -0.0032(19) 0.0041(18)
  C32 0.0328(15) 0.0275(14) 0.0257(15) 0.0014(12) -0.0035(13) -0.0025(12)
  C34 0.0260(15) 0.0301(14) 0.0313(15) 0.0020(11) -0.0013(13) 0.0032(12)
  C35 0.0331(16) 0.0362(16) 0.0345(16) -0.0003(13) 0.0004(14) 0.0026(13)
  C36 0.0309(16) 0.0351(15) 0.0295(15) -0.0053(13) -0.0010(14) 0.0039(13)
  C38 0.0337(16) 0.0367(16) 0.0292(15) -0.0082(13) -0.0057(14) -0.0017(12)
  C39 0.0382(17) 0.0371(16) 0.0298(15) -0.0058(13) 0.0003(14) 0.0011(13)
  C40 0.054(2) 0.0374(17) 0.0296(16) -0.0124(15) 0.0058(16) 0.0004(13)
  C41 0.068(2) 0.063(2) 0.0351(18) -0.019(2) -0.0015(18) -0.0078(17)
  C42 0.077(3) 0.046(2) 0.049(2) -0.0094(19) 0.017(2) -0.0117(17)
  C43 0.0318(16) 0.0344(15) 0.0284(15) -0.0010(13) 0.0010(14) -0.0073(12)
  C45 0.0318(16) 0.0368(16) 0.0258(14) -0.0096(13) 0.0023(13) -0.0003(12)
  C46 0.0426(18) 0.0350(16) 0.0430(18) -0.0059(14) 0.0102(16) 0.0009(14)
  C47 0.0347(17) 0.0336(15) 0.0276(16) -0.0102(13) 0.0024(14) -0.0015(12)
  C49 0.0382(18) 0.0341(16) 0.0484(19) -0.0013(14) -0.0018(16) -0.0010(14)
  C54 0.0429(18) 0.0308(16) 0.0259(15) 0.0030(13) 0.0017(15) 0.0034(12)
  C1' 0.0293(15) 0.0383(16) 0.0204(14) 0.0060(13) -0.0060(14) 0.0021(12)
  C2' 0.0390(17) 0.0361(16) 0.0269(15) 0.0045(13) -0.0021(14) 0.0002(12)
  C3' 0.0293(15) 0.0323(15) 0.0297(15) 0.0025(12) -0.0060(13) -0.0018(12)
  C4' 0.0456(19) 0.0380(17) 0.0410(18) 0.0012(14) -0.0079(16) -0.0051(14)
  C5' 0.061(2) 0.0324(17) 0.063(2) -0.0001(16) -0.002(2) 0.0013(16)
  C6' 0.158(5) 0.034(2) 0.116(4) -0.002(3) -0.014(4) 0.000(2)
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
  O7 C7 . 1.230(3) ?
  O12A C12 . 1.197(4) ?
  O12B C12 . 1.326(4) ?
  O12B H12B . 0.8400 ?
  O13 C13 . 1.223(3) ?
  O16 C54 . 1.334(3) ?
  O16 C16 . 1.448(3) ?
  O18 C18 . 1.233(3) ?
  O25 C25 . 1.235(3) ?
  O32 C32 . 1.223(3) ?
  O35 C35 . 1.410(4) ?
  O35 H35 . 0.8400 ?
  O36 C36 . 1.238(3) ?
  O43 C43 . 1.233(3) ?
  O46 C46 . 1.430(4) ?
  O46 H46 . 0.8400 ?
  O47 C47 . 1.232(3) ?
  O54 C54 . 1.200(4) ?
  O1' C1' . 1.235(3) ?
  O3' C3' . 1.417(3) ?
  O3' H3'O . 0.8400 ?
  O99 H99A . 0.851 ?
  O99 H99B . 0.872 ?
  N1 C1' . 1.329(4) ?
  N1 C2 . 1.460(4) ?
  N1 H1 . 0.8800 ?
  N8 C7 . 1.340(4) ?
  N8 C9 . 1.458(4) ?
  N8 H8 . 0.8800 ?
  N14 C13 . 1.346(4) ?
  N14 C15 . 1.455(3) ?
  N14 H14 . 0.8800 ?
  N19 C18 . 1.343(4) ?
  N19 C20 . 1.460(3) ?
  N19 H19 . 0.8800 ?
  N26 C25 . 1.337(4) ?
  N26 C27 . 1.459(3) ?
  N26 H26 . 0.8800 ?
  N33 C32 . 1.348(4) ?
  N33 C34 . 1.447(4) ?
  N33 H33 . 0.8800 ?
  N37 C36 . 1.323(4) ?
  N37 C38 . 1.466(4) ?
  N37 H37 . 0.8800 ?
  N44 C43 . 1.328(4) ?
  N44 C45 . 1.465(4) ?
  N44 H44 . 0.8800 ?
  N48 C47 . 1.333(4) ?
  N48 C49 . 1.451(4) ?
  N48 H48 . 0.8800 ?
  C2 C3 . 1.515(4) ?
  C2 C7 . 1.525(4) ?
  C2 H2 . 1.0000 ?
  C3 C4 . 1.529(5) ?
  C3 H3A . 0.9900 ?
  C3 H3B . 0.9900 ?
  C4 C6 . 1.508(5) ?
  C4 C5 . 1.517(5) ?
  C4 H4A . 1.0000 ?
  C5 H5A . 0.9800 ?
  C5 H5B . 0.9800 ?
  C5 H5C . 0.9800 ?
  C6 H6A . 0.9800 ?
  C6 H6B . 0.9800 ?
  C6 H6C . 0.9800 ?
  C9 C10 . 1.521(4) ?
  C9 C13 . 1.522(4) ?
  C9 H9 . 1.0000 ?
  C10 C11 . 1.525(4) ?
  C10 H10A . 0.9900 ?
  C10 H10B . 0.9900 ?
  C11 C12 . 1.493(4) ?
  C11 H11A . 0.9900 ?
  C11 H11B . 0.9900 ?
  C15 C18 . 1.525(4) ?
  C15 C16 . 1.532(4) ?
  C15 H15 . 1.0000 ?
  C16 C17 . 1.511(4) ?
  C16 H16 . 1.0000 ?
  C17 H17A . 0.9800 ?
  C17 H17B . 0.9800 ?
  C17 H17C . 0.9800 ?
  C20 C25 . 1.520(4) ?
  C20 C21 . 1.540(4) ?
  C20 H20 . 1.0000 ?
  C21 C23 . 1.520(4) ?
  C21 C22 . 1.532(4) ?
  C21 H21A . 1.0000 ?
  C22 C24 . 1.550(5) ?
  C22 H22A . 0.9900 ?
  C22 H22B . 0.9900 ?
  C23 H23A . 0.9800 ?
  C23 H23B . 0.9800 ?
  C23 H23C . 0.9800 ?
  C24 H24A . 0.9800 ?
  C24 H24B . 0.9800 ?
  C24 H24C . 0.9800 ?
  C27 C28 . 1.524(4) ?
  C27 C32 . 1.528(4) ?
  C27 H27 . 1.0000 ?
  C28 C29 . 1.531(4) ?
  C28 H28A . 0.9900 ?
  C28 H28B . 0.9900 ?
  C29 C31 . 1.516(5) ?
  C29 C30 . 1.517(5) ?
  C29 H29A . 1.0000 ?
  C30 H30A . 0.9800 ?
  C30 H30B . 0.9800 ?
  C30 H30C . 0.9800 ?
  C31 H31A . 0.9800 ?
  C31 H31B . 0.9800 ?
  C31 H31C . 0.9800 ?
  C34 C35 . 1.525(4) ?
  C34 C36 . 1.529(4) ?
  C34 H34 . 1.0000 ?
  C35 H35A . 0.9900 ?
  C35 H35B . 0.9900 ?
  C38 C39 . 1.518(4) ?
  C38 C43 . 1.536(4) ?
  C38 H38 . 1.0000 ?
  C39 C40 . 1.519(4) ?
  C39 H39A . 0.9900 ?
  C39 H39B . 0.9900 ?
  C40 C41 . 1.509(5) ?
  C40 C42 . 1.523(5) ?
  C40 H40A . 1.0000 ?
  C41 H41A . 0.9800 ?
  C41 H41B . 0.9800 ?
  C41 H41C . 0.9800 ?
  C42 H42A . 0.9800 ?
  C42 H42B . 0.9800 ?
  C42 H42C . 0.9800 ?
  C45 C46 . 1.508(4) ?
  C45 C47 . 1.526(4) ?
  C45 H45 . 1.0000 ?
  C46 H46A . 0.9900 ?
  C46 H46B . 0.9900 ?
  C49 C54 . 1.510(4) ?
  C49 C50 . 1.513(2) ?
  C49 C50B . 1.525(2) ?
  C49 H49 . 1.0000 ?
  C50 C51 . 1.477(8) ?
  C50 C52 . 1.505(8) ?
  C50 H50 . 1.0000 ?
  C51 C53A . 1.554(15) ?
  C51 H51A . 0.9900 ?
  C51 H51B . 0.9900 ?
  C52 H52A . 0.9800 ?
  C52 H52B . 0.9800 ?
  C52 H52C . 0.9800 ?
  C53A H53D . 0.9800 ?
  C53A H53E . 0.9800 ?
  C53A H53F . 0.9800 ?
  C53 H53A . 0.983(18) ?
  C53 H53B . 0.977(18) ?
  C53 H53C . 0.988(18) ?
  C50B C51B . 1.532(11) ?
  C50B C52B . 1.552(14) ?
  C50B H50B . 1.0000 ?
  C51B C53C . 1.497(15) ?
  C51B H51C . 0.9900 ?
  C51B H51D . 0.9900 ?
  C52B H52D . 0.9800 ?
  C52B H52E . 0.9800 ?
  C52B H52F . 0.9800 ?
  C53C H53J . 0.9800 ?
  C53C H53K . 0.9800 ?
  C53C H53L . 0.9800 ?
  C53B H53G . 0.974(19) ?
  C53B H53H . 0.979(19) ?
  C53B H53I . 0.971(19) ?
  C1' C2' . 1.510(4) ?
  C2' C3' . 1.516(4) ?
  C2' H2'A . 0.9900 ?
  C2' H2'B . 0.9900 ?
  C3' C4' . 1.523(4) ?
  C3' H3'A . 1.0000 ?
  C4' C5' . 1.521(5) ?
  C4' H4'A . 0.9900 ?
  C4' H4'B . 0.9900 ?
  C5' C6' . 1.521(6) ?
  C5' H5'A . 0.9900 ?
  C5' H5'B . 0.9900 ?
  C6' C7'A . 1.319(15) ?
  C6' C7'B . 1.379(14) ?
  C6' C7' . 1.526(11) ?
  C6' H6'A . 0.9900 ?
  C6' H6'B . 0.9900 ?
  C7' C8' . 1.524(11) ?
  C7' H7'A . 0.9900 ?
  C7' H7'B . 0.9900 ?
  C8' C9' . 1.511(13) ?
  C8' H8'A . 0.9900 ?
  C8' H8'B . 0.9900 ?
  C9' C10' . 1.539(15) ?
  C9' H9'A . 0.9900 ?
  C9' H9'B . 0.9900 ?
  C10' C11' . 1.496(14) ?
  C10' H10'A . 0.9900 ?
  C10' H10'B . 0.9900 ?
  C11' C12' . 1.563(14) ?
  C11' H11'A . 0.9900 ?
  C11' H11'B . 0.9900 ?
  C12' H12'A . 0.9800 ?
  C12' H12'B . 0.9800 ?
  C12' H12'C . 0.9800 ?
  C7'A C8'A . 1.512(14) ?
  C7'A H7'C . 0.9900 ?
  C7'A H7'D . 0.9900 ?
  C8'A C9'A . 1.543(19) ?
  C8'A H8'C . 0.9900 ?
  C8'A H8'D . 0.9900 ?
  C9'A C10'A . 1.60(2) ?
  C9'A H9'C . 0.9900 ?
  C9'A H9'D . 0.9900 ?
  C10'A C11'A . 1.53(2) ?
  C10'A H10'C . 0.9900 ?
  C10'A H10'D . 0.9900 ?
  C11'A C12'A . 1.576(19) ?
  C11'A H11'C . 0.9900 ?
  C11'A H11'D . 0.9900 ?
  C12'A H12'D . 0.9800 ?
  C12'A H12'E . 0.9800 ?
  C12'A H12'F . 0.9800 ?
  C7'B C8'B . 1.525(15) ?
  C7'B H7'E . 0.9900 ?
  C7'B H7'F . 0.9900 ?
  C8'B C9'B . 1.538(19) ?
  C8'B H8'E . 0.9900 ?
  C8'B H8'F . 0.9900 ?
  C9'B C10'B . 1.59(2) ?
  C9'B H9'E . 0.9900 ?
  C9'B H9'F . 0.9900 ?
  C10'B C11'B . 1.538(17) ?
  C10'B H10'E . 0.9900 ?
  C10'B H10'F . 0.9900 ?
  C11'B C12'B . 1.561(17) ?
  C11'B H11'E . 0.9900 ?
  C11'B H11'F . 0.9900 ?
  C12'B H12'G . 0.9800 ?
  C12'B H12'H . 0.9800 ?
  C12'B H12'I . 0.9800 ?