#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012678.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_2012678
_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 A'
_chemical_formula_moiety  'C55 H97 N9 O16, H2 O'
_chemical_formula_sum  'C55 H99 N9 O17'
_chemical_formula_iupac  'C55 H97 N9 O16, H2 O'
_chemical_formula_weight  1158.43
_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  14.1390(10)
_cell_length_b  18.7390(10)
_cell_length_c  24.473(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  6484.1(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.187
_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 0.41165(8) 0.40811(6) 0.86525(4) 0.0238(2) Uani d . 1 . . O
  O12A 0.26879(11) 0.51057(8) 1.12311(5) 0.0464(4) Uani d . 1 . . O
  O12B 0.37356(13) 0.59864(10) 1.11584(6) 0.0594(5) Uani d . 1 . . O
  H12B 0.3637 0.6024 1.1496 0.089 Uiso calc R 1 . . H
  O13 0.17486(8) 0.41966(6) 0.90575(4) 0.0259(2) Uani d . 1 . . O
  O16 0.17463(8) 0.15467(6) 0.90231(4) 0.0247(2) Uani d . 1 . . O
  O18 0.12767(8) 0.27087(6) 0.82599(4) 0.0263(2) Uani d . 1 . . O
  O25 0.16431(8) 0.37178(6) 0.71822(4) 0.0267(2) Uani d . 1 . . O
  O32 0.04173(8) 0.53353(6) 0.74744(5) 0.0278(3) Uani d . 1 . . O
  O35 -0.02491(8) 0.38981(7) 0.91446(5) 0.0298(3) Uani d . 1 . . O
  H35 -0.0548 0.3521 0.9076 0.045 Uiso calc R 1 . . H
  O36 -0.17833(8) 0.37711(7) 0.80273(5) 0.0361(3) Uani d . 1 . . O
  O43 -0.19064(8) 0.19475(6) 0.76942(5) 0.0279(3) Uani d . 1 . . O
  O46 -0.08400(10) 0.25503(7) 0.92848(5) 0.0346(3) Uani d . 1 . . O
  H46 -0.0627 0.2408 0.9586 0.052 Uiso calc R 1 . . H
  O47 -0.01327(9) 0.10162(7) 0.93939(5) 0.0318(3) Uani d . 1 . . O
  O54 0.26471(10) 0.06041(7) 0.92450(6) 0.0422(3) Uani d . 1 . . O
  O1' 0.45546(8) 0.27033(6) 0.96056(4) 0.0258(2) Uani d . 1 . . O
  O3' 0.58004(8) 0.13547(6) 0.98850(4) 0.0271(2) Uani d . 1 . . O
  H3'O 0.5722 0.1055 1.0136 0.041 Uiso calc R 1 . . H
  O99 0.66330(9) 0.28934(7) 0.79984(6) 0.0373(3) Uani d D 1 . . O
  H99A 0.6906 0.2512 0.7903 0.069(9) Uiso d D 1 . . H
  H99B 0.7077 0.3209 0.7999 0.072(9) Uiso d D 1 . . H
  N1 0.56162(9) 0.30778(7) 0.89846(5) 0.0235(3) Uani d . 1 . . N
  H1 0.5991 0.2972 0.8709 0.028 Uiso calc R 1 . . H
  N8 0.40951(9) 0.42997(7) 0.95610(5) 0.0218(3) Uani d . 1 . . N
  H8 0.4409 0.4296 0.9872 0.026 Uiso calc R 1 . . H
  N14 0.26671(9) 0.33026(7) 0.93716(5) 0.0218(3) Uani d . 1 . . N
  H14 0.3175 0.3176 0.9555 0.026 Uiso calc R 1 . . H
  N19 0.28428(9) 0.29287(7) 0.82590(5) 0.0216(3) Uani d . 1 . . N
  H19 0.3377 0.2935 0.8443 0.026 Uiso calc R 1 . . H
  N26 0.24452(9) 0.43058(7) 0.78357(5) 0.0228(3) Uani d . 1 . . N
  H26A 0.2848 0.4281 0.8109 0.027 Uiso calc R 1 . . H
  N33 0.05556(9) 0.45416(7) 0.81669(5) 0.0229(3) Uani d . 1 . . N
  H33 0.0944 0.4291 0.8372 0.028 Uiso calc R 1 . . H
  N37 -0.03725(10) 0.34152(7) 0.76905(5) 0.0244(3) Uani d . 1 . . N
  H37 0.0238 0.3504 0.7676 0.029 Uiso calc R 1 . . H
  N44 -0.05827(10) 0.20276(8) 0.82083(5) 0.0256(3) Uani d . 1 . . N
  H44 0.0007 0.2175 0.8224 0.031 Uiso calc R 1 . . H
  N48 0.04222(9) 0.08131(7) 0.85434(5) 0.0251(3) Uani d . 1 . . N
  H48 0.0327 0.0870 0.8191 0.030 Uiso calc R 1 . . H
  C2 0.55314(11) 0.38186(9) 0.91677(6) 0.0235(3) Uani d . 1 . . C
  H2 0.5711 0.3847 0.9562 0.028 Uiso calc R 1 . . H
  C3 0.61857(11) 0.43041(9) 0.88376(7) 0.0276(4) Uani d . 1 . . C
  H3A 0.6843 0.4129 0.8875 0.033 Uiso calc R 1 . . H
  H3B 0.6011 0.4271 0.8447 0.033 Uiso calc R 1 . . H
  C4 0.61496(13) 0.50858(10) 0.90126(7) 0.0319(4) Uani d . 1 . . C
  H4 0.5474 0.5242 0.9002 0.038 Uiso calc R 1 . . H
  C5 0.65141(17) 0.52014(12) 0.95920(9) 0.0470(5) Uani d . 1 . . C
  H5A 0.6487 0.5711 0.9682 0.071 Uiso calc R 1 . . H
  H5B 0.7170 0.5035 0.9617 0.071 Uiso calc R 1 . . H
  H5C 0.6120 0.4933 0.9850 0.071 Uiso calc R 1 . . H
  C6 0.67003(14) 0.55450(11) 0.86077(9) 0.0429(5) Uani d . 1 . . C
  H6A 0.6441 0.5478 0.8240 0.064 Uiso calc R 1 . . H
  H6B 0.7368 0.5404 0.8611 0.064 Uiso calc R 1 . . H
  H6C 0.6645 0.6048 0.8712 0.064 Uiso calc R 1 . . H
  C7 0.45124(11) 0.40735(8) 0.91015(6) 0.0214(3) Uani d . 1 . . C
  C9 0.31213(11) 0.45512(9) 0.95456(6) 0.0218(3) Uani d . 1 . . C
  H9 0.3100 0.4985 0.9308 0.026 Uiso calc R 1 . . H
  C10 0.27874(11) 0.47651(9) 1.01168(6) 0.0236(3) Uani d . 1 . . C
  H10A 0.2119 0.4920 1.0097 0.028 Uiso calc R 1 . . H
  H10B 0.2820 0.4344 1.0361 0.028 Uiso calc R 1 . . H
  C11 0.33803(12) 0.53647(9) 1.03591(7) 0.0277(3) Uani d . 1 . . C
  H11A 0.4058 0.5260 1.0297 0.033 Uiso calc R 1 . . H
  H11B 0.3229 0.5816 1.0168 0.033 Uiso calc R 1 . . H
  C12 0.32124(13) 0.54604(10) 1.09582(7) 0.0312(4) Uani d . 1 . . C
  C13 0.24559(11) 0.39973(9) 0.93012(6) 0.0213(3) Uani d . 1 . . C
  C15 0.20429(11) 0.27651(9) 0.91396(6) 0.0220(3) Uani d . 1 . . C
  H15 0.1390 0.2852 0.9281 0.026 Uiso calc R 1 . . H
  C16 0.23559(11) 0.20260(9) 0.93281(6) 0.0239(3) Uani d . 1 . . C
  H16 0.3033 0.1942 0.9230 0.029 Uiso calc R 1 . . H
  C17 0.22100(15) 0.19265(11) 0.99370(7) 0.0370(4) Uani d . 1 . . C
  H17A 0.2411 0.1445 1.0043 0.055 Uiso calc R 1 . . H
  H17B 0.1539 0.1989 1.0025 0.055 Uiso calc R 1 . . H
  H17C 0.2586 0.2280 1.0137 0.055 Uiso calc R 1 . . H
  C18 0.20117(11) 0.28034(8) 0.85143(6) 0.0222(3) Uani d . 1 . . C
  C20 0.28334(11) 0.30540(9) 0.76704(6) 0.0231(3) Uani d . 1 . . C
  H20 0.2514 0.2638 0.7492 0.028 Uiso calc R 1 . . H
  C21 0.38506(11) 0.31005(10) 0.74442(7) 0.0276(4) Uani d . 1 . . C
  H21 0.4199 0.3465 0.7664 0.033 Uiso calc R 1 . . H
  C22 0.38600(13) 0.33473(10) 0.68454(7) 0.0324(4) Uani d . 1 . . C
  H22A 0.3558 0.3823 0.6825 0.039 Uiso calc R 1 . . H
  H22B 0.4526 0.3403 0.6728 0.039 Uiso calc R 1 . . H
  C23 0.43549(13) 0.23889(11) 0.75186(8) 0.0364(4) Uani d . 1 . . C
  H23A 0.5000 0.2425 0.7375 0.055 Uiso calc R 1 . . H
  H23B 0.4011 0.2016 0.7320 0.055 Uiso calc R 1 . . H
  H23C 0.4377 0.2268 0.7908 0.055 Uiso calc R 1 . . H
  C24 0.33634(16) 0.28522(12) 0.64428(8) 0.0439(5) Uani d . 1 . . C
  H24A 0.2699 0.2797 0.6550 0.066 Uiso calc R 1 . . H
  H24B 0.3674 0.2385 0.6445 0.066 Uiso calc R 1 . . H
  H24C 0.3397 0.3057 0.6075 0.066 Uiso calc R 1 . . H
  C25 0.22585(11) 0.37212(9) 0.75426(6) 0.0227(3) Uani d . 1 . . C
  C27 0.19898(11) 0.49864(9) 0.77089(6) 0.0237(3) Uani d . 1 . . C
  H27 0.2134 0.5105 0.7319 0.028 Uiso calc R 1 . . H
  C28 0.24115(12) 0.55767(9) 0.80683(7) 0.0260(3) Uani d . 1 . . C
  H28A 0.2098 0.6033 0.7975 0.031 Uiso calc R 1 . . H
  H28B 0.2261 0.5469 0.8455 0.031 Uiso calc R 1 . . H
  C29 0.34836(12) 0.56774(9) 0.80164(8) 0.0316(4) Uani d . 1 . . C
  H29 0.3800 0.5239 0.8161 0.038 Uiso calc R 1 . . H
  C30 0.38050(13) 0.57862(11) 0.74248(8) 0.0382(4) Uani d . 1 . . C
  H30A 0.3602 0.5379 0.7203 0.057 Uiso calc R 1 . . H
  H30B 0.4496 0.5825 0.7413 0.057 Uiso calc R 1 . . H
  H30C 0.3523 0.6225 0.7280 0.057 Uiso calc R 1 . . H
  C31 0.37798(14) 0.63091(11) 0.83719(9) 0.0425(5) Uani d . 1 . . C
  H31A 0.3577 0.6226 0.8749 0.064 Uiso calc R 1 . . H
  H31B 0.3484 0.6746 0.8233 0.064 Uiso calc R 1 . . H
  H31C 0.4469 0.6361 0.8361 0.064 Uiso calc R 1 . . H
  C32 0.09130(11) 0.49622(9) 0.77733(6) 0.0234(3) Uani d . 1 . . C
  C34 -0.04583(11) 0.44907(9) 0.82614(6) 0.0235(3) Uani d . 1 . . C
  H34 -0.0752 0.4933 0.8108 0.028 Uiso calc R 1 . . H
  C35 -0.06828(12) 0.44767(9) 0.88728(6) 0.0261(3) Uani d . 1 . . C
  H35A -0.0466 0.4929 0.9041 0.031 Uiso calc R 1 . . H
  H35B -0.1376 0.4446 0.8923 0.031 Uiso calc R 1 . . H
  C36 -0.09242(11) 0.38542(9) 0.79772(6) 0.0246(3) Uani d . 1 . . C
  C38 -0.07388(11) 0.27925(9) 0.73982(7) 0.0246(3) Uani d . 1 . . C
  H38 -0.1267 0.2956 0.7157 0.029 Uiso calc R 1 . . H
  C39 0.00528(12) 0.25073(9) 0.70318(7) 0.0270(3) Uani d . 1 . . C
  H39A 0.0606 0.2397 0.7265 0.032 Uiso calc R 1 . . H
  H39B 0.0244 0.2892 0.6777 0.032 Uiso calc R 1 . . H
  C40 -0.01852(13) 0.18423(9) 0.66949(7) 0.0295(4) Uani d . 1 . . C
  H40 -0.0421 0.1464 0.6949 0.035 Uiso calc R 1 . . H
  C41 -0.09467(14) 0.19853(11) 0.62687(8) 0.0379(4) Uani d . 1 . . C
  H41A -0.1523 0.2154 0.6450 0.057 Uiso calc R 1 . . H
  H41B -0.1084 0.1544 0.6069 0.057 Uiso calc R 1 . . H
  H41C -0.0723 0.2350 0.6012 0.057 Uiso calc R 1 . . H
  C42 0.07194(14) 0.15713(11) 0.64236(8) 0.0377(4) Uani d . 1 . . C
  H42A 0.0575 0.1148 0.6204 0.057 Uiso calc R 1 . . H
  H42B 0.1183 0.1447 0.6705 0.057 Uiso calc R 1 . . H
  H42C 0.0980 0.1945 0.6187 0.057 Uiso calc R 1 . . H
  C43 -0.11310(11) 0.22224(9) 0.77860(6) 0.0248(3) Uani d . 1 . . C
  C45 -0.09596(12) 0.15722(9) 0.86412(7) 0.0268(3) Uani d . 1 . . C
  H45 -0.1439 0.1247 0.8473 0.032 Uiso calc R 1 . . H
  C46 -0.14605(13) 0.20249(10) 0.90648(7) 0.0320(4) Uani d . 1 . . C
  H46A -0.2012 0.2263 0.8895 0.038 Uiso calc R 1 . . H
  H46B -0.1695 0.1715 0.9363 0.038 Uiso calc R 1 . . H
  C47 -0.01840(11) 0.11093(9) 0.88942(7) 0.0255(3) Uani d . 1 . . C
  C49 0.12338(12) 0.03995(9) 0.87233(7) 0.0277(3) Uani d . 1 . . C
  H49 0.1000 0.0024 0.8980 0.033 Uiso calc R 1 . . H
  C50 0.16721(14) 0.00199(11) 0.82259(8) 0.0395(4) Uani d . 1 . . C
  H50 0.1140 -0.0223 0.8031 0.047 Uiso calc R 1 . . H
  C51 0.23832(18) -0.05636(14) 0.83769(10) 0.0573(6) Uani d . 1 . . C
  H51A 0.2570 -0.0817 0.8039 0.069 Uiso calc R 1 . . H
  H51B 0.2958 -0.0333 0.8526 0.069 Uiso calc R 1 . . H
  C52 0.20988(16) 0.05409(15) 0.78259(9) 0.0544(6) Uani d . 1 . . C
  H52A 0.2366 0.0279 0.7516 0.082 Uiso calc R 1 . . H
  H52B 0.2600 0.0814 0.8007 0.082 Uiso calc R 1 . . H
  H52C 0.1608 0.0868 0.7695 0.082 Uiso calc R 1 . . H
  C53 0.2038(2) -0.11096(13) 0.87866(13) 0.0709(8) Uani d . 1 . . C
  H53A 0.2541 -0.1457 0.8858 0.106 Uiso calc R 1 . . H
  H53B 0.1483 -0.1356 0.8639 0.106 Uiso calc R 1 . . H
  H53C 0.1868 -0.0869 0.9128 0.106 Uiso calc R 1 . . H
  C54 0.19588(12) 0.08497(9) 0.90285(7) 0.0282(4) Uani d . 1 . . C
  C1' 0.51274(11) 0.25635(9) 0.92331(6) 0.0233(3) Uani d . 1 . . C
  C2' 0.52773(12) 0.18058(9) 0.90328(7) 0.0267(3) Uani d . 1 . . C
  H2'A 0.5935 0.1757 0.8899 0.032 Uiso calc R 1 . . H
  H2'B 0.4848 0.1714 0.8721 0.032 Uiso calc R 1 . . H
  C3' 0.51000(12) 0.12489(9) 0.94725(6) 0.0255(3) Uani d . 1 . . C
  H3' 0.4460 0.1331 0.9635 0.031 Uiso calc R 1 . . H
  C4' 0.51365(12) 0.04984(9) 0.92367(7) 0.0276(4) Uani d . 1 . . C
  H4'A 0.5788 0.0398 0.9110 0.033 Uiso calc R 1 . . H
  H4'B 0.4713 0.0473 0.8915 0.033 Uiso calc R 1 . . H
  C5' 0.48438(13) -0.00734(9) 0.96472(7) 0.0299(4) Uani d . 1 . . C
  H5'A 0.5285 -0.0063 0.9961 0.036 Uiso calc R 1 . . H
  H5'B 0.4203 0.0037 0.9786 0.036 Uiso calc R 1 . . H
  C6' 0.48419(15) -0.08196(10) 0.94000(8) 0.0365(4) Uani d . 1 . . C
  H6'A 0.5498 -0.0952 0.9302 0.044 Uiso calc R 1 . . H
  H6'B 0.4465 -0.0813 0.9059 0.044 Uiso calc R 1 . . H
  C7' 0.44387(16) -0.13861(10) 0.97830(8) 0.0406(5) Uani d . 1 . . C
  H7'A 0.4825 -0.1399 1.0120 0.049 Uiso calc R 1 . . H
  H7'B 0.3788 -0.1247 0.9888 0.049 Uiso calc R 1 . . H
  C8' 0.44126(19) -0.21322(11) 0.95347(9) 0.0480(5) Uani d . 1 . . C
  H8'A 0.4060 -0.2110 0.9185 0.058 Uiso calc R 1 . . H
  H8'B 0.5068 -0.2280 0.9450 0.058 Uiso calc R 1 . . H
  C9' 0.39618(19) -0.27004(12) 0.98947(10) 0.0513(5) Uani d . 1 . . C
  H9'A 0.4072 -0.3175 0.9729 0.062 Uiso calc R 1 . . H
  H9'B 0.4272 -0.2695 1.0257 0.062 Uiso calc R 1 . . H
  C10' 0.2904(2) -0.25885(15) 0.99687(14) 0.0719(8) Uani d . 1 . . C
  H10'A 0.2650 -0.2962 1.0208 0.108 Uiso calc R 1 . . H
  H10'B 0.2590 -0.2612 0.9612 0.108 Uiso calc R 1 . . H
  H10'C 0.2791 -0.2120 1.0134 0.108 Uiso calc R 1 . . 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 0.0237(5) 0.0275(6) 0.0203(5) -0.0015(4) -0.0011(4) 0.0009(4)
  O12A 0.0551(9) 0.0566(9) 0.0275(6) -0.0249(7) 0.0085(6) -0.0087(6)
  O12B 0.0732(11) 0.0719(11) 0.0329(7) -0.0452(9) 0.0204(7) -0.0265(7)
  O13 0.0227(5) 0.0312(6) 0.0238(5) 0.0006(5) -0.0027(5) 0.0008(5)
  O16 0.0259(5) 0.0234(6) 0.0247(5) -0.0018(5) -0.0034(5) -0.0002(4)
  O18 0.0235(6) 0.0320(6) 0.0235(5) -0.0044(5) -0.0023(4) 0.0014(5)
  O25 0.0261(6) 0.0321(6) 0.0218(5) -0.0036(5) -0.0024(5) 0.0032(5)
  O32 0.0261(5) 0.0303(6) 0.0272(6) 0.0016(5) -0.0045(5) 0.0058(5)
  O35 0.0286(6) 0.0330(6) 0.0279(6) -0.0050(5) -0.0040(5) 0.0060(5)
  O36 0.0215(6) 0.0417(7) 0.0450(7) -0.0041(5) 0.0026(5) -0.0127(6)
  O43 0.0226(6) 0.0285(6) 0.0327(6) -0.0034(5) -0.0022(4) -0.0047(5)
  O46 0.0532(8) 0.0262(6) 0.0245(6) -0.0029(6) -0.0007(5) 0.0013(5)
  O47 0.0331(6) 0.0409(7) 0.0215(6) -0.0051(5) 0.0042(5) 0.0025(5)
  O54 0.0389(7) 0.0329(7) 0.0547(8) 0.0033(6) -0.0189(6) 0.0004(6)
  O1' 0.0259(6) 0.0272(6) 0.0243(5) 0.0012(5) 0.0009(5) 0.0016(5)
  O3' 0.0273(6) 0.0303(6) 0.0237(5) -0.0020(5) -0.0047(5) 0.0013(5)
  O99 0.0293(7) 0.0371(8) 0.0454(7) -0.0050(6) 0.0109(6) -0.0100(6)
  N1 0.0225(6) 0.0235(7) 0.0246(6) 0.0012(5) 0.0024(5) -0.0006(5)
  N8 0.0209(6) 0.0241(7) 0.0204(6) 0.0002(5) -0.0021(5) 0.0000(5)
  N14 0.0197(6) 0.0250(7) 0.0208(6) -0.0014(5) -0.0018(5) 0.0002(5)
  N19 0.0197(6) 0.0257(7) 0.0193(6) 0.0005(5) -0.0017(5) 0.0005(5)
  N26 0.0228(6) 0.0252(7) 0.0206(6) 0.0018(5) -0.0022(5) 0.0013(5)
  N33 0.0209(6) 0.0253(7) 0.0226(6) 0.0013(5) -0.0023(5) 0.0035(5)
  N37 0.0215(6) 0.0257(7) 0.0261(7) -0.0016(5) -0.0016(5) -0.0015(5)
  N44 0.0204(6) 0.0310(8) 0.0253(7) -0.0042(6) 0.0007(5) 0.0007(6)
  N48 0.0272(7) 0.0284(7) 0.0195(6) -0.0008(6) -0.0018(5) -0.0008(5)
  C2 0.0229(8) 0.0240(8) 0.0235(7) -0.0001(6) 0.0002(6) -0.0004(6)
  C3 0.0215(8) 0.0298(9) 0.0314(8) -0.0003(7) 0.0046(6) 0.0005(7)
  C4 0.0291(9) 0.0291(9) 0.0376(9) -0.0007(7) 0.0051(7) 0.0008(8)
  C5 0.0567(13) 0.0361(11) 0.0483(12) -0.0133(10) -0.0020(10) -0.0081(9)
  C6 0.0384(10) 0.0341(10) 0.0563(12) -0.0037(9) 0.0118(9) 0.0061(9)
  C7 0.0220(7) 0.0191(7) 0.0231(7) -0.0019(6) 0.0004(6) 0.0029(6)
  C9 0.0205(7) 0.0228(8) 0.0219(7) 0.0012(6) -0.0002(6) 0.0016(6)
  C10 0.0240(8) 0.0249(8) 0.0219(7) -0.0003(6) 0.0002(6) -0.0006(6)
  C11 0.0320(9) 0.0275(9) 0.0235(8) -0.0024(7) 0.0026(7) -0.0033(7)
  C12 0.0322(9) 0.0334(9) 0.0280(8) -0.0039(8) 0.0038(7) -0.0056(7)
  C13 0.0197(7) 0.0273(8) 0.0167(7) 0.0010(6) 0.0023(6) 0.0022(6)
  C15 0.0186(7) 0.0270(8) 0.0205(7) -0.0037(6) 0.0006(6) -0.0009(6)
  C16 0.0221(8) 0.0257(8) 0.0239(8) -0.0049(6) -0.0029(6) 0.0016(6)
  C17 0.0496(11) 0.0372(10) 0.0241(8) -0.0143(9) -0.0048(8) 0.0043(7)
  C18 0.0228(8) 0.0210(8) 0.0228(7) -0.0005(6) -0.0003(6) 0.0006(6)
  C20 0.0249(8) 0.0245(8) 0.0199(7) -0.0013(6) 0.0008(6) 0.0001(6)
  C21 0.0249(8) 0.0342(9) 0.0237(8) -0.0002(7) 0.0036(6) -0.0012(7)
  C22 0.0318(9) 0.0380(10) 0.0275(8) 0.0012(8) 0.0076(7) 0.0038(7)
  C23 0.0319(9) 0.0464(11) 0.0308(9) 0.0088(8) 0.0033(7) 0.0023(8)
  C24 0.0494(11) 0.0556(13) 0.0266(9) -0.0024(10) 0.0033(8) -0.0007(9)
  C25 0.0217(7) 0.0284(8) 0.0179(7) -0.0028(6) 0.0039(6) 0.0015(6)
  C27 0.0229(8) 0.0244(8) 0.0238(8) -0.0001(6) -0.0016(6) 0.0044(6)
  C28 0.0268(8) 0.0221(8) 0.0289(8) -0.0007(7) -0.0030(6) 0.0027(6)
  C29 0.0261(8) 0.0271(9) 0.0416(10) -0.0040(7) -0.0058(7) 0.0069(7)
  C30 0.0250(8) 0.0375(10) 0.0523(11) -0.0020(8) 0.0042(8) 0.0005(9)
  C31 0.0363(10) 0.0416(11) 0.0497(11) -0.0124(9) -0.0069(9) 0.0026(9)
  C32 0.0252(8) 0.0233(8) 0.0217(7) -0.0002(7) -0.0022(6) -0.0017(6)
  C34 0.0205(7) 0.0253(8) 0.0247(8) 0.0005(6) -0.0022(6) 0.0005(6)
  C35 0.0275(8) 0.0269(8) 0.0239(8) 0.0006(7) 0.0009(6) 0.0012(6)
  C36 0.0242(8) 0.0274(8) 0.0223(7) -0.0018(7) -0.0015(6) 0.0017(6)
  C38 0.0234(8) 0.0252(8) 0.0251(8) -0.0021(6) -0.0031(6) -0.0017(7)
  C39 0.0292(8) 0.0282(8) 0.0235(7) -0.0039(7) 0.0016(7) -0.0003(7)
  C40 0.0369(9) 0.0264(9) 0.0251(8) -0.0031(7) 0.0017(7) -0.0004(7)
  C41 0.0424(10) 0.0426(11) 0.0288(9) -0.0043(9) -0.0042(8) -0.0049(8)
  C42 0.0448(10) 0.0343(10) 0.0340(9) 0.0012(8) 0.0056(8) -0.0068(8)
  C43 0.0234(8) 0.0265(8) 0.0243(8) 0.0017(7) 0.0018(6) -0.0050(7)
  C45 0.0248(8) 0.0295(9) 0.0262(8) -0.0062(7) 0.0030(6) -0.0014(7)
  C46 0.0359(9) 0.0276(9) 0.0324(9) -0.0016(7) 0.0104(7) 0.0011(7)
  C47 0.0253(8) 0.0260(8) 0.0251(8) -0.0085(7) 0.0011(6) -0.0012(6)
  C49 0.0307(8) 0.0255(8) 0.0269(8) 0.0000(7) -0.0029(7) 0.0003(7)
  C50 0.0399(10) 0.0440(11) 0.0345(10) 0.0101(9) -0.0050(8) -0.0107(8)
  C51 0.0588(14) 0.0596(15) 0.0536(13) 0.0248(12) -0.0181(11) -0.0235(11)
  C52 0.0396(11) 0.0902(18) 0.0333(10) 0.0098(12) 0.0058(9) 0.0007(11)
  C53 0.097(2) 0.0351(12) 0.0810(18) 0.0176(13) -0.0269(16) -0.0088(12)
  C54 0.0301(9) 0.0261(9) 0.0285(8) 0.0004(7) -0.0016(7) 0.0035(7)
  C1' 0.0223(7) 0.0272(8) 0.0204(7) 0.0008(6) -0.0042(6) 0.0014(6)
  C2' 0.0308(8) 0.0263(9) 0.0228(8) 0.0008(7) -0.0010(7) -0.0015(7)
  C3' 0.0249(8) 0.0281(9) 0.0236(8) 0.0017(7) -0.0019(6) 0.0014(6)
  C4' 0.0305(8) 0.0270(9) 0.0253(8) 0.0008(7) -0.0018(6) 0.0000(7)
  C5' 0.0329(9) 0.0273(9) 0.0294(8) -0.0023(7) -0.0005(7) 0.0012(7)
  C6' 0.0474(11) 0.0286(10) 0.0335(9) 0.0000(8) 0.0026(8) 0.0009(8)
  C7' 0.0546(12) 0.0318(10) 0.0356(10) -0.0052(9) 0.0021(9) -0.0007(8)
  C8' 0.0672(14) 0.0309(10) 0.0460(11) -0.0058(10) 0.0130(11) 0.0000(9)
  C9' 0.0708(15) 0.0339(11) 0.0492(12) -0.0077(10) 0.0083(11) 0.0011(9)
  C10' 0.0774(18) 0.0509(15) 0.0875(19) -0.0132(14) 0.0143(16) 0.0134(14)
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 . 1.2334(19) ?
  O12A C12 . 1.199(2) ?
  O12B C12 . 1.326(2) ?
  O12B H12B . 0.8400 ?
  O13 C13 . 1.2229(19) ?
  O16 C54 . 1.340(2) ?
  O16 C16 . 1.4514(19) ?
  O18 C18 . 1.224(2) ?
  O25 C25 . 1.2390(19) ?
  O32 C32 . 1.231(2) ?
  O35 C35 . 1.412(2) ?
  O35 H35 . 0.8400 ?
  O36 C36 . 1.231(2) ?
  O43 C43 . 1.232(2) ?
  O46 C46 . 1.424(2) ?
  O46 H46 . 0.8400 ?
  O47 C47 . 1.238(2) ?
  O54 C54 . 1.200(2) ?
  O1' C1' . 1.247(2) ?
  O3' C3' . 1.4279(19) ?
  O3' H3'O . 0.8400 ?
  O99 H99A . 0.845 ?
  O99 H99B . 0.863 ?
  N1 C1' . 1.333(2) ?
  N1 C2 . 1.464(2) ?
  N1 H1 . 0.8800 ?
  N8 C7 . 1.339(2) ?
  N8 C9 . 1.456(2) ?
  N8 H8 . 0.8800 ?
  N14 C13 . 1.347(2) ?
  N14 C15 . 1.455(2) ?
  N14 H14 . 0.8800 ?
  N19 C18 . 1.351(2) ?
  N19 C20 . 1.4596(19) ?
  N19 H19 . 0.8800 ?
  N26 C25 . 1.336(2) ?
  N26 C27 . 1.462(2) ?
  N26 H26A . 0.8800 ?
  N33 C32 . 1.343(2) ?
  N33 C34 . 1.455(2) ?
  N33 H33 . 0.8800 ?
  N37 C36 . 1.333(2) ?
  N37 C38 . 1.463(2) ?
  N37 H37 . 0.8800 ?
  N44 C43 . 1.342(2) ?
  N44 C45 . 1.461(2) ?
  N44 H44 . 0.8800 ?
  N48 C47 . 1.334(2) ?
  N48 C49 . 1.453(2) ?
  N48 H48 . 0.8800 ?
  C2 C7 . 1.526(2) ?
  C2 C3 . 1.528(2) ?
  C2 H2 . 1.0000 ?
  C3 C4 . 1.527(2) ?
  C3 H3A . 0.9900 ?
  C3 H3B . 0.9900 ?
  C4 C5 . 1.524(3) ?
  C4 C6 . 1.526(3) ?
  C4 H4 . 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 C13 . 1.523(2) ?
  C9 C10 . 1.529(2) ?
  C9 H9 . 1.0000 ?
  C10 C11 . 1.522(2) ?
  C10 H10A . 0.9900 ?
  C10 H10B . 0.9900 ?
  C11 C12 . 1.496(2) ?
  C11 H11A . 0.9900 ?
  C11 H11B . 0.9900 ?
  C15 C16 . 1.525(2) ?
  C15 C18 . 1.533(2) ?
  C15 H15 . 1.0000 ?
  C16 C17 . 1.516(2) ?
  C16 H16 . 1.0000 ?
  C17 H17A . 0.9800 ?
  C17 H17B . 0.9800 ?
  C17 H17C . 0.9800 ?
  C20 C25 . 1.524(2) ?
  C20 C21 . 1.544(2) ?
  C20 H20 . 1.0000 ?
  C21 C23 . 1.523(3) ?
  C21 C22 . 1.537(2) ?
  C21 H21 . 1.0000 ?
  C22 C24 . 1.524(3) ?
  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 C32 . 1.531(2) ?
  C27 C28 . 1.534(2) ?
  C27 H27 . 1.0000 ?
  C28 C29 . 1.533(2) ?
  C28 H28A . 0.9900 ?
  C28 H28B . 0.9900 ?
  C29 C31 . 1.528(3) ?
  C29 C30 . 1.531(3) ?
  C29 H29 . 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 C36 . 1.530(2) ?
  C34 C35 . 1.530(2) ?
  C34 H34 . 1.0000 ?
  C35 H35A . 0.9900 ?
  C35 H35B . 0.9900 ?
  C38 C39 . 1.530(2) ?
  C38 C43 . 1.533(2) ?
  C38 H38 . 1.0000 ?
  C39 C40 . 1.532(2) ?
  C39 H39A . 0.9900 ?
  C39 H39B . 0.9900 ?
  C40 C41 . 1.523(3) ?
  C40 C42 . 1.528(3) ?
  C40 H40 . 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 . 1.515(2) ?
  C45 C47 . 1.529(2) ?
  C45 H45 . 1.0000 ?
  C46 H46A . 0.9900 ?
  C46 H46B . 0.9900 ?
  C49 C54 . 1.523(2) ?
  C49 C50 . 1.540(2) ?
  C49 H49 . 1.0000 ?
  C50 C52 . 1.508(3) ?
  C50 C51 . 1.531(3) ?
  C50 H50 . 1.0000 ?
  C51 C53 . 1.513(4) ?
  C51 H51A . 0.9900 ?
  C51 H51B . 0.9900 ?
  C52 H52A . 0.9800 ?
  C52 H52B . 0.9800 ?
  C52 H52C . 0.9800 ?
  C53 H53A . 0.9800 ?
  C53 H53B . 0.9800 ?
  C53 H53C . 0.9800 ?
  C1' C2' . 1.517(2) ?
  C2' C3' . 1.520(2) ?
  C2' H2'A . 0.9900 ?
  C2' H2'B . 0.9900 ?
  C3' C4' . 1.521(2) ?
  C3' H3' . 1.0000 ?
  C4' C5' . 1.526(2) ?
  C4' H4'A . 0.9900 ?
  C4' H4'B . 0.9900 ?
  C5' C6' . 1.524(3) ?
  C5' H5'A . 0.9900 ?
  C5' H5'B . 0.9900 ?
  C6' C7' . 1.527(3) ?
  C6' H6'A . 0.9900 ?
  C6' H6'B . 0.9900 ?
  C7' C8' . 1.525(3) ?
  C7' H7'A . 0.9900 ?
  C7' H7'B . 0.9900 ?
  C8' C9' . 1.522(3) ?
  C8' H8'A . 0.9900 ?
  C8' H8'B . 0.9900 ?
  C9' C10' . 1.521(4) ?
  C9' H9'A . 0.9900 ?
  C9' H9'B . 0.9900 ?
  C10' H10'A . 0.9800 ?
  C10' H10'B . 0.9800 ?
  C10' H10'C . 0.9800 ?