data_2011758
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  205
_journal_page_last  207
_publ_section_title
;
N-(tert-Butoxycarbonylglycyl-\a,\b-dehydrophenylalanylglycylphenylalaanyl)-
4-nitroaniline
;
loop_
_publ_author_name
  'Ejsmont, Krzysztof'
  'Makowski, Maciej'
  'Zaleski, Jacek'
_chemical_formula_moiety  'C33 H36 N6 O8'
_chemical_formula_sum  'C33 H36 N6 O8'
_chemical_formula_weight  644.68
_symmetry_cell_setting  'triclinic'
_symmetry_space_group_name_H-M  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
_cell_length_a  10.328(2)
_cell_length_b  11.605(2)
_cell_length_c  14.796(3)
_cell_angle_alpha  70.00(3)
_cell_angle_beta  86.37(3)
_cell_angle_gamma  76.19(3)
_cell_volume  1617.9(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  105(2)
_exptl_crystal_density_diffrn  1.323
_diffrn_ambient_temperature  105(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
  O1  .6678(2)  .48239(18)  .85623(15)  .0261(4) Uani d . 1 . . O
  O2  .64381(19)  .28032(18)  .89527(14)  .0231(4) Uani d . 1 . . O
  O3  .75597(17)  .21362(16) 1.10279(14)  .0204(4) Uani d . 1 . . O
  O4  .96448(17)  -.11258(17) 1.11484(13)  .0195(4) Uani d . 1 . . O
  O5  .92384(18)  -.19111(18)  .93694(14)  .0234(4) Uani d . 1 . . O
  O6 1.2760(2)  -.49850(19) 1.06290(16)  .0308(5) Uani d . 1 . . O
  O7 1.0028(4)  -.5612(3) 1.5550(2)  .0590(8) Uani d . 1 . . O
  O8 1.0491(4)  -.7348(3) 1.5246(2)  .0625(9) Uani d . 1 . . O
  N1  .5562(2)  .4010(2)  .98608(17)  .0208(5) Uani d . 1 . . N
  H1A  .5321  .4790  .9897  .025 Uiso d R 1 . . H
  N2  .6310(2)  .0724(2) 1.12064(16)  .0185(5) Uani d . 1 . . N
  H2D  .5493  .0597 1.1164  .022 Uiso d R 1 . . H
  N3  .8351(2)  .0262(2)  .99107(16)  .0190(5) Uani d . 1 . . N
  H3D  .7554  .0776  .9683  .023 Uiso d R 1 . . H
  N4 1.1315(2)  -.1684(2)  .94200(16)  .0189(5) Uani d . 1 . . N
  H4D 1.1857  -.1189  .9439  .023 Uiso d R 1 . . H
  N5 1.1403(2)  -.3513(2) 1.11740(17)  .0215(5) Uani d . 1 . . N
  H5A 1.1031  -.2682 1.0999  .026 Uiso d R 1 . . H
  N6 1.0384(3)  -.6216(3) 1.5004(2)  .0427(7) Uani d . 1 . . N
  C1  .7438(3)  .4809(3)  .7686(2)  .0287(6) Uani d . 1 . . C
  C2  .6528(4)  .4781(3)  .6940(2)  .0401(8) Uani d . 1 . . C
  H2A  .5768  .5480  .6824  .048 Uiso d R 1 . . H
  H2B  .7002  .4836  .6353  .048 Uiso d R 1 . . H
  H2C  .6237  .4007  .7169  .048 Uiso d R 1 . . H
  C3  .7834(4)  .6071(3)  .7361(3)  .0420(8) Uani d . 1 . . C
  H3A  .7047  .6745  .7215  .050 Uiso d R 1 . . H
  H3B  .8339  .6115  .7866  .050 Uiso d R 1 . . H
  H3C  .8368  .6146  .6798  .050 Uiso d R 1 . . H
  C4  .8680(3)  .3741(3)  .7920(3)  .0379(8) Uani d . 1 . . C
  H4A  .8420  .2951  .8124  .045 Uiso d R 1 . . H
  H4B  .9215  .3812  .7358  .045 Uiso d R 1 . . H
  H4C  .9186  .3781  .8426  .045 Uiso d R 1 . . H
  C5  .6243(3)  .3792(2)  .9112(2)  .0208(6) Uani d . 1 . . C
  C6  .5219(3)  .2948(2) 1.0608(2)  .0209(5) Uani d . 1 . . C
  H6A  .4590  .2635 1.0360  .025 Uiso d R 1 . . H
  H6B  .4814  .3210 1.1129  .025 Uiso d R 1 . . H
  C7  .6473(2)  .1909(2) 1.09708(19)  .0178(5) Uani d . 1 . . C
  C8  .7414(2)  -.0328(2) 1.15171(19)  .0176(5) Uani d . 1 . . C
  C9  .7452(3)  -.1302(3) 1.2335(2)  .0195(5) Uani d . 1 . . C
  H9A  .8209  -.1998 1.2420  .023 Uiso d R 1 . . H
  C10  .6493(3)  -.1451(2) 1.31214(19)  .0201(5) Uani d . 1 . . C
  C11  .5685(3)  -.0447(3) 1.3351(2)  .0238(6) Uani d . 1 . . C
  H11A  .5699  .0403 1.2960  .029 Uiso d R 1 . . H
  C12  .4859(3)  -.0665(3) 1.4138(2)  .0286(6) Uani d . 1 . . C
  H12A  .4328  .0035 1.4299  .034 Uiso d R 1 . . H
  C13  .4789(3)  -.1888(3) 1.4696(2)  .0307(6) Uani d . 1 . . C
  H13A  .4206  -.2033 1.5235  .037 Uiso d R 1 . . H
  C14  .5573(3)  -.2886(3) 1.4463(2)  .0307(7) Uani d . 1 . . C
  H14A  .5521  -.3732 1.4834  .037 Uiso d R 1 . . H
  C15  .6438(3)  -.2678(3) 1.3696(2)  .0259(6) Uani d . 1 . . C
  H15A  .7004  -.3383 1.3559  .031 Uiso d R 1 . . H
  C16  .8542(3)  -.0404(2) 1.08456(19)  .0169(5) Uani d . 1 . . C
  C17  .9459(3)  .0139(2)  .9264(2)  .0203(5) Uani d . 1 . . C
  H17A 1.0155  .0464  .9419  .024 Uiso d R 1 . . H
  H17B  .9167  .0620  .8612  .024 Uiso d R 1 . . H
  C18  .9993(2)  -.1239(2)  .93622(18)  .0180(5) Uani d . 1 . . C
  C19 1.1872(3)  -.2971(2)  .94487(19)  .0195(5) Uani d . 1 . . C
  H19A 1.1230  -.3195  .9138  .023 Uiso d R 1 . . H
  C20 1.3144(3)  -.3058(3)  .8864(2)  .0230(6) Uani d . 1 . . C
  H20A 1.3385  -.3875  .8795  .028 Uiso d R 1 . . H
  H20B 1.3853  -.2984  .9214  .028 Uiso d R 1 . . H
  C21 1.3013(3)  -.2058(3)  .7872(2)  .0239(6) Uani d . 1 . . C
  C22 1.1854(3)  -.1610(3)  .7320(2)  .0360(7) Uani d . 1 . . C
  H22A 1.1102  -.1975  .7544  .043 Uiso d R 1 . . H
  C23 1.1765(3)  -.0634(4)  .6445(2)  .0430(9) Uani d . 1 . . C
  H23A 1.0952  -.0335  .6069  .052 Uiso d R 1 . . H
  C24 1.2828(4)  -.0094(3)  .6110(2)  .0396(8) Uani d . 1 . . C
  H24A 1.2749  .0601  .5516  .047 Uiso d R 1 . . H
  C25 1.4008(4)  -.0552(3)  .6638(2)  .0380(8) Uani d . 1 . . C
  H25A 1.4768  -.0204  .6402  .046 Uiso d R 1 . . H
  C26 1.4091(3)  -.1525(3)  .7507(2)  .0301(6) Uani d . 1 . . C
  H26A 1.4915  -.1841  .7871  .036 Uiso d R 1 . . H
  C27 1.2074(3)  -.3924(3) 1.0477(2)  .0217(6) Uani d . 1 . . C
  C28 1.1219(3)  -.4242(3) 1.2139(2)  .0217(6) Uani d . 1 . . C
  C29 1.0882(3)  -.3615(3) 1.2801(2)  .0253(6) Uani d . 1 . . C
  H29A 1.0833  -.2727 1.2603  .030 Uiso d R 1 . . H
  C30 1.0620(3)  -.4258(3) 1.3743(2)  .0289(6) Uani d . 1 . . C
  H30A 1.0391  -.3826 1.4201  .035 Uiso d R 1 . . H
  C31 1.0694(3)  -.5534(3) 1.4009(2)  .0320(7) Uani d . 1 . . C
  C32 1.1042(4)  -.6176(3) 1.3375(2)  .0362(7) Uani d . 1 . . C
  H32A 1.1104  -.7067 1.3583  .043 Uiso d R 1 . . H
  C33 1.1301(3)  -.5527(3) 1.2421(2)  .0312(7) Uani d . 1 . . C
  H33A 1.1536  -.5965 1.1967  .037 Uiso d R 1 . . H
  O1'  .6586(2)  .37360(18)  .26175(15)  .0264(4) Uani d . 1 . . O
  O2'  .6904(2)  .57357(19)  .22206(14)  .0269(4) Uani d . 1 . . O
  O3'  .55904(18)  .62678(17)  .02787(14)  .0216(4) Uani d . 1 . . O
  O4'  .33376(17)  .93925(16)  -.00879(13)  .0188(4) Uani d . 1 . . O
  O5'  .35743(17) 1.05629(17)  .15589(14)  .0202(4) Uani d . 1 . . O
  O6'  .0685(2) 1.34365(19)  .04303(16)  .0319(5) Uani d . 1 . . O
  O7'  .3312(3) 1.4137(3)  -.4518(2)  .0592(8) Uani d . 1 . . O
  O8'  .3110(3) 1.5789(3)  -.4111(2)  .0522(7) Uani d . 1 . . O
  N1'  .7724(2)  .4505(2)  .13141(17)  .0208(5) Uani d . 1 . . N
  H1'A  .8000  .3716  .1298  .025 Uiso d R 1 . . H
  N2'  .6757(2)  .7780(2)  -.01392(16)  .0192(5) Uani d . 1 . . N
  H2'D  .7568  .7951  -.0179  .023 Uiso d R 1 . . H
  N3'  .4731(2)  .8286(2)  .11702(16)  .0194(5) Uani d . 1 . . N
  H3'D  .5562  .7876  .1400  .023 Uiso d R 1 . . H
  N4'  .1611(2) 1.0054(2)  .15114(16)  .0178(4) Uani d . 1 . . N
  H4'D  .1216  .9444  .1504  .021 Uiso d R 1 . . H
  N5'  .1740(2) 1.1927(2)  -.02007(16)  .0201(5) Uani d . 1 . . N
  H5'A  .1987 1.1086  -.0060  .024 Uiso d R 1 . . H
  N6'  .3068(3) 1.4684(3)  -.3931(2)  .0390(7) Uani d . 1 . . N
  C1'  .5749(3)  .3806(3)  .3453(2)  .0278(6) Uani d . 1 . . C
  C2'  .6605(4)  .3823(3)  .4236(2)  .0384(8) Uani d . 1 . . C
  H2'A  .7337  .3095  .4393  .046 Uiso d R 1 . . H
  H2'B  .6942  .4572  .4019  .046 Uiso d R 1 . . H
  H2'C  .6078  .3808  .4797  .046 Uiso d R 1 . . H
  C3'  .4562(3)  .4928(3)  .3153(2)  .0333(7) Uani d . 1 . . C
  H3'A  .4866  .5695  .2963  .040 Uiso d R 1 . . H
  H3'B  .4095  .4900  .2623  .040 Uiso d R 1 . . H
  H3'C  .3973  .4896  .3686  .040 Uiso d R 1 . . H
  C4'  .5268(4)  .2591(3)  .3752(3)  .0406(8) Uani d . 1 . . C
  H4'A  .6021  .1884  .3940  .049 Uiso d R 1 . . H
  H4'B  .4679  .2558  .4284  .049 Uiso d R 1 . . H
  H4'C  .4802  .2562  .3222  .049 Uiso d R 1 . . H
  C5'  .7055(3)  .4741(2)  .20734(19)  .0210(6) Uani d . 1 . . C
  C6'  .7977(3)  .5582(3)  .0533(2)  .0227(6) Uani d . 1 . . C
  H6'A  .8357  .5322  .0005  .027 Uiso d R 1 . . H
  H6'B  .8599  .5941  .0742  .027 Uiso d R 1 . . H
  C7'  .6661(3)  .6563(2)  .02113(19)  .0180(5) Uani d . 1 . . C
  C8'  .5625(3)  .8791(2)  -.0441(2)  .0187(5) Uani d . 1 . . C
  C9'  .5566(3)  .9801(3)  -.12358(19)  .0206(5) Uani d . 1 . . C
  H9'A  .4788 1.0471  -.1297  .025 Uiso d R 1 . . H
  C10'  .6501(3) 1.0047(3)  -.2026(2)  .0213(6) Uani d . 1 . . C
  C11'  .7322(3)  .9106(3)  -.2318(2)  .0240(6) Uani d . 1 . . C
  H11B  .7341  .8238  -.1961  .029 Uiso d R 1 . . H
  C12'  .8119(3)  .9404(3)  -.3118(2)  .0288(6) Uani d . 1 . . C
  H12B  .8660  .8746  -.3324  .035 Uiso d R 1 . . H
  C13'  .8133(3) 1.0649(3)  -.3623(2)  .0333(7) Uani d . 1 . . C
  H13B  .8689 1.0854  -.4173  .040 Uiso d R 1 . . H
  C14'  .7349(3) 1.1593(3)  -.3330(2)  .0322(7) Uani d . 1 . . C
  H14B  .7378 1.2455  -.3667  .039 Uiso d R 1 . . H
  C15'  .6515(3) 1.1300(3)  -.2550(2)  .0265(6) Uani d . 1 . . C
  H15B  .5944 1.1967  -.2369  .032 Uiso d R 1 . . H
  C16'  .4487(3)  .8813(2)  .02270(19)  .0183(5) Uani d . 1 . . C
  C17'  .3628(3)  .8389(2)  .1823(2)  .0199(5) Uani d . 1 . . C
  H17C  .3954  .8018  .2477  .024 Uiso d R 1 . . H
  H17D  .3001  .7941  .1737  .024 Uiso d R 1 . . H
  C18'  .2944(2)  .9770(2)  .16192(18)  .0170(5) Uani d . 1 . . C
  C19'  .0775(2) 1.1295(2)  .14051(19)  .0185(5) Uani d . 1 . . C
  H19B  -.0120 1.1248  .1313  .022 Uiso d R 1 . . H
  C20'  .0765(3) 1.1634(3)  .2319(2)  .0221(5) Uani d . 1 . . C
  H20C  .0141 1.2425  .2235  .026 Uiso d R 1 . . H
  H20D  .1634 1.1728  .2430  .026 Uiso d R 1 . . H
  C21'  .0384(3) 1.0621(3)  .3184(2)  .0227(6) Uani d . 1 . . C
  C22'  .1355(3)  .9589(3)  .3704(2)  .0293(6) Uani d . 1 . . C
  H22B  .2277  .9555  .3549  .035 Uiso d R 1 . . H
  C23'  .1005(4)  .8602(3)  .4448(2)  .0373(7) Uani d . 1 . . C
  H23B  .1685  .7888  .4796  .045 Uiso d R 1 . . H
  C24'  -.0307(4)  .8646(3)  .4688(2)  .0363(7) Uani d . 1 . . C
  H24B  -.0548  .7962  .5198  .044 Uiso d R 1 . . H
  C25'  -.1285(3)  .9680(3)  .4191(2)  .0351(7) Uani d . 1 . . C
  H25B  -.2203  .9723  .4365  .042 Uiso d R 1 . . H
  C26'  -.0938(3) 1.0662(3)  .3436(2)  .0284(6) Uani d . 1 . . C
  H26B  -.1623 1.1373  .3091  .034 Uiso d R 1 . . H
  C27'  .1087(3) 1.2343(3)  .0505(2)  .0211(6) Uani d . 1 . . C
  C28'  .2067(3) 1.2663(3)  -.1123(2)  .0216(6) Uani d . 1 . . C
  C29'  .2286(3) 1.2102(3)  -.1830(2)  .0244(6) Uani d . 1 . . C
  H29B  .2205 1.1249  -.1675  .029 Uiso d R 1 . . H
  C30'  .2615(3) 1.2759(3)  -.2752(2)  .0277(6) Uani d . 1 . . C
  H30B  .2770 1.2370  -.3239  .033 Uiso d R 1 . . H
  C31'  .2718(3) 1.3985(3)  -.2954(2)  .0298(7) Uani d . 1 . . C
  C32'  .2516(3) 1.4561(3)  -.2264(2)  .0327(7) Uani d . 1 . . C
  H32B  .2601 1.5414  -.2425  .039 Uiso d R 1 . . H
  C33'  .2187(3) 1.3898(3)  -.1334(2)  .0282(6) Uani d . 1 . . C
  H33B  .2046 1.4288  -.0848  .034 Uiso d 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
  O1  .0330(11)  .0168(10)  .0274(11)  -.0071(8)  .0067(8)  -.0061(8)
  O2  .0283(10)  .0152(10)  .0248(10)  -.0029(7)  .0017(8)  -.0069(7)
  O3  .0166(9)  .0148(9)  .0285(10)  -.0020(7)  .0011(7)  -.0070(7)
  O4  .0159(9)  .0157(9)  .0240(9)  -.0004(7)  -.0008(7)  -.0052(7)
  O5  .0165(9)  .0217(10)  .0339(11)  -.0051(7)  .0017(8)  -.0116(8)
  O6  .0296(11)  .0168(10)  .0379(12)  .0008(8)  .0084(9)  -.0045(9)
  O7  .092(2)  .0437(16)  .0324(14)  -.0080(15)  .0200(14)  -.0101(12)
  O8  .112(3)  .0268(14)  .0399(15)  -.0199(15)  .0161(15)  -.0003(11)
  N1  .0213(11)  .0130(11)  .0247(12)  -.0011(8)  .0010(9)  -.0042(9)
  N2  .0153(10)  .0127(11)  .0258(12)  -.0019(8)  .0001(8)  -.0053(9)
  N3  .0165(10)  .0144(11)  .0233(12)  .0004(8)  .0010(9)  -.0055(9)
  N4  .0165(10)  .0148(11)  .0252(12)  -.0030(8)  .0020(8)  -.0071(9)
  N5  .0226(11)  .0147(11)  .0239(12)  -.0008(8)  -.0012(9)  -.0046(9)
  N6  .061(2)  .0298(16)  .0298(15)  -.0082(13)  .0065(13)  -.0028(12)
  C1  .0390(16)  .0170(14)  .0266(15)  -.0045(12)  .0081(12)  -.0056(11)
  C2  .057(2)  .0287(17)  .0273(17)  -.0061(15)  -.0017(15)  -.0025(13)
  C3  .057(2)  .0283(18)  .0386(19)  -.0165(15)  .0202(16)  -.0078(14)
  C4  .0342(17)  .0337(18)  .0365(18)  -.0016(13)  .0130(14)  -.0067(14)
  C5  .0193(12)  .0150(13)  .0244(14)  -.0006(9)  -.0034(10)  -.0035(10)
  C6  .0172(12)  .0149(13)  .0268(14)  -.0004(9)  .0025(10)  -.0049(10)
  C7  .0157(12)  .0163(13)  .0199(12)  -.0010(9)  .0036(9)  -.0067(10)
  C8  .0159(12)  .0129(13)  .0236(13)  -.0027(9)  .0006(10)  -.0062(10)
  C9  .0180(12)  .0161(13)  .0242(13)  -.0014(9)  -.0006(10)  -.0081(10)
  C10  .0192(12)  .0191(14)  .0205(13)  -.0045(10)  -.0011(10)  -.0043(10)
  C11  .0248(14)  .0165(13)  .0284(15)  -.0043(10)  .0026(11)  -.0061(11)
  C12  .0293(15)  .0255(16)  .0305(16)  -.0043(12)  .0065(12)  -.0112(12)
  C13  .0322(15)  .0335(16)  .0245(15)  -.0112(12)  .0064(12)  -.0060(12)
  C14  .0417(17)  .0222(15)  .0234(15)  -.0094(12)  .0021(12)  -.0007(11)
  C15  .0302(14)  .0195(14)  .0254(14)  -.0024(11)  -.0016(11)  -.0065(11)
  C16  .0184(12)  .0101(12)  .0238(13)  -.0048(9)  .0001(10)  -.0066(10)
  C17  .0190(12)  .0158(13)  .0223(14)  -.0017(10)  .0018(10)  -.0037(10)
  C18  .0177(12)  .0178(13)  .0175(12)  -.0041(10)  .0025(9)  -.0049(10)
  C19  .0180(12)  .0164(13)  .0244(14)  -.0018(9)  -.0007(10)  -.0083(10)
  C20  .0182(12)  .0250(14)  .0264(14)  -.0017(10)  .0014(10)  -.0117(11)
  C21  .0233(13)  .0216(14)  .0259(14)  .0000(10)  .0024(11)  -.0104(11)
  C22  .0218(14)  .050(2)  .0297(16)  -.0042(13)  .0027(12)  -.0088(14)
  C23  .0279(16)  .055(2)  .0291(17)  .0064(14)  .0003(13)  -.0042(15)
  C24  .047(2)  .0366(18)  .0251(16)  .0015(14)  .0086(14)  -.0068(13)
  C25  .0450(19)  .042(2)  .0292(17)  -.0185(15)  .0087(14)  -.0105(14)
  C26  .0302(15)  .0353(17)  .0268(15)  -.0101(12)  -.0007(12)  -.0113(12)
  C27  .0174(12)  .0167(13)  .0292(15)  -.0043(10)  .0031(10)  -.0057(11)
  C28  .0191(12)  .0186(14)  .0250(14)  -.0018(10)  -.0015(10)  -.0056(11)
  C29  .0261(14)  .0157(14)  .0289(15)  -.0017(10)  -.0017(11)  -.0026(11)
  C30  .0323(15)  .0256(15)  .0261(16)  -.0008(12)  -.0004(12)  -.0091(12)
  C31  .0401(17)  .0238(16)  .0268(16)  -.0068(12)  .0026(12)  -.0025(12)
  C32  .054(2)  .0192(15)  .0325(17)  -.0106(13)  .0037(14)  -.0047(12)
  C33  .0424(17)  .0201(15)  .0298(16)  -.0078(12)  .0016(13)  -.0066(12)
  O1'  .0339(11)  .0153(10)  .0283(11)  -.0056(8)  .0064(8)  -.0062(8)
  O2'  .0331(11)  .0196(11)  .0281(11)  -.0044(8)  .0006(8)  -.0094(8)
  O3'  .0207(9)  .0157(9)  .0273(10)  -.0032(7)  -.0001(7)  -.0065(7)
  O4'  .0154(8)  .0159(9)  .0239(9)  -.0019(7)  -.0005(7)  -.0063(7)
  O5'  .0169(9)  .0176(9)  .0262(10)  -.0040(7)  .0007(7)  -.0074(7)
  O6'  .0383(12)  .0150(10)  .0348(12)  .0003(8)  .0089(9)  -.0045(8)
  O7'  .085(2)  .0523(18)  .0302(14)  -.0145(15)  .0223(14)  -.0055(12)
  O8'  .0685(18)  .0356(15)  .0390(14)  -.0180(12)  .0072(12)  .0075(11)
  N1'  .0207(11)  .0120(11)  .0272(12)  -.0001(8)  .0001(9)  -.0059(9)
  N2'  .0147(10)  .0143(11)  .0259(12)  -.0015(8)  .0016(8)  -.0048(9)
  N3'  .0168(10)  .0153(11)  .0229(12)  .0002(8)  .0011(9)  -.0050(9)
  N4'  .0161(10)  .0133(11)  .0224(11)  -.0026(8)  .0004(8)  -.0045(8)
  N5'  .0240(11)  .0133(11)  .0197(11)  -.0024(8)  .0015(9)  -.0029(9)
  N6'  .0387(15)  .0374(17)  .0283(15)  -.0069(12)  .0072(11)  .0023(12)
  C1'  .0374(16)  .0172(14)  .0250(15)  -.0050(12)  .0082(12)  -.0047(11)
  C2'  .053(2)  .0250(17)  .0286(16)  .0007(14)  -.0013(14)  -.0047(13)
  C3'  .0333(16)  .0250(16)  .0349(17)  -.0025(12)  .0070(13)  -.0055(13)
  C4'  .054(2)  .0224(16)  .044(2)  -.0143(14)  .0201(16)  -.0089(14)
  C5'  .0220(13)  .0159(14)  .0213(13)  -.0010(10)  -.0025(10)  -.0031(10)
  C6'  .0193(12)  .0167(13)  .0282(15)  -.0018(10)  .0013(10)  -.0042(11)
  C7'  .0213(13)  .0137(13)  .0189(12)  -.0021(10)  .0015(10)  -.0067(10)
  C8'  .0177(12)  .0136(13)  .0253(14)  -.0022(10)  -.0010(10)  -.0079(10)
  C9'  .0200(12)  .0168(13)  .0234(14)  -.0018(10)  .0001(10)  -.0063(10)
  C10'  .0214(13)  .0185(14)  .0214(13)  -.0037(10)  -.0033(10)  -.0035(11)
  C11'  .0254(14)  .0198(14)  .0253(14)  -.0036(10)  .0007(11)  -.0066(11)
  C12'  .0259(14)  .0290(16)  .0294(15)  -.0026(11)  .0031(11)  -.0101(12)
  C13'  .0341(16)  .0340(17)  .0252(15)  -.0066(13)  .0057(12)  -.0035(12)
  C14'  .0411(17)  .0264(16)  .0248(15)  -.0111(13)  .0029(13)  -.0014(12)
  C15'  .0345(15)  .0194(14)  .0228(14)  -.0040(11)  .0004(11)  -.0052(11)
  C16'  .0207(13)  .0087(12)  .0267(14)  -.0042(9)  -.0003(10)  -.0067(10)
  C17'  .0187(12)  .0150(13)  .0232(13)  -.0033(9)  .0029(10)  -.0038(10)
  C18'  .0173(12)  .0150(12)  .0163(12)  -.0029(9)  .0006(9)  -.0027(9)
  C19'  .0154(12)  .0136(12)  .0237(13)  -.0017(9)  .0018(10)  -.0040(10)
  C20'  .0182(12)  .0198(13)  .0265(14)  -.0018(10)  .0030(10)  -.0079(10)
  C21'  .0256(13)  .0220(14)  .0209(13)  -.0041(10)  .0018(10)  -.0091(11)
  C22'  .0267(14)  .0318(16)  .0256(15)  -.0027(12)  .0027(11)  -.0079(12)
  C23'  .0478(19)  .0266(16)  .0269(16)  .0018(14)  .0009(13)  -.0028(12)
  C24'  .054(2)  .0323(17)  .0240(16)  -.0172(15)  .0072(14)  -.0075(12)
  C25'  .0338(16)  .0453(19)  .0281(16)  -.0170(14)  .0051(12)  -.0100(13)
  C26'  .0253(14)  .0331(16)  .0253(14)  -.0056(12)  .0021(11)  -.0091(12)
  C27'  .0179(13)  .0163(14)  .0263(14)  -.0023(10)  .0003(10)  -.0048(10)
  C28'  .0178(12)  .0205(14)  .0225(14)  -.0027(10)  -.0016(10)  -.0031(11)
  C29'  .0233(13)  .0212(14)  .0251(14)  -.0006(10)  .0013(11)  -.0067(11)
  C30'  .0298(14)  .0222(15)  .0242(15)  -.0004(11)  .0010(11)  -.0031(12)
  C31'  .0305(15)  .0285(16)  .0205(14)  -.0029(12)  .0022(11)  .0011(12)
  C32'  .0398(17)  .0219(15)  .0311(16)  -.0109(12)  .0031(13)  -.0001(12)
  C33'  .0342(15)  .0235(15)  .0268(15)  -.0103(11)  .0041(12)  -.0065(11)
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
  O1 C5 . 1.356(3) ?
  O1 C1 . 1.476(4) ?
  O2 C5 . 1.218(4) ?
  O3 C7 . 1.227(3) ?
  O4 C16 . 1.246(3) ?
  O5 C18 . 1.224(3) ?
  O6 C27 . 1.217(3) ?
  O7 N6 . 1.227(4) ?
  O8 N6 . 1.217(4) ?
  N1 C5 . 1.340(4) ?
  N1 C6 . 1.447(3) ?
  N1 H1A .  .9000 ?
  N2 C7 . 1.348(4) ?
  N2 C8 . 1.421(3) y
  N2 H2D .  .9000 ?
  N3 C16 . 1.334(4) ?
  N3 C17 . 1.456(3) ?
  N3 H3D .  .9000 ?
  N4 C18 . 1.337(3) ?
  N4 C19 . 1.454(3) y
  N4 H4D .  .9000 ?
  N5 C27 . 1.364(4) ?
  N5 C28 . 1.416(4) ?
  N5 H5A .  .9000 ?
  N6 C31 . 1.470(4) ?
  C1 C2 . 1.508(5) ?
  C1 C4 . 1.518(4) ?
  C1 C3 . 1.524(4) ?
  C2 H2A .  .9600 ?
  C2 H2B .  .9600 ?
  C2 H2C .  .9600 ?
  C3 H3A .  .9600 ?
  C3 H3B .  .9599 ?
  C3 H3C .  .9600 ?
  C4 H4A .  .9600 ?
  C4 H4B .  .9600 ?
  C4 H4C .  .9600 ?
  C6 C7 . 1.523(3) ?
  C6 H6A .  .9600 ?
  C6 H6B .  .9601 ?
  C8 C9 . 1.339(4) y
  C8 C16 . 1.489(4) y
  C9 C10 . 1.470(4) ?
  C9 H9A .  .9600 ?
  C10 C11 . 1.393(4) ?
  C10 C15 . 1.399(4) ?
  C11 C12 . 1.387(4) ?
  C11 H11A .  .9600 ?
  C12 C13 . 1.393(4) ?
  C12 H12A .  .9600 ?
  C13 C14 . 1.381(5) ?
  C13 H13A .  .9600 ?
  C14 C15 . 1.390(4) ?
  C14 H14A .  .9600 ?
  C15 H15A .  .9601 ?
  C17 C18 . 1.521(4) ?
  C17 H17A .  .9600 ?
  C17 H17B .  .9600 ?
  C19 C20 . 1.529(4) y
  C19 C27 . 1.537(4) y
  C19 H19A .  .9600 ?
  C20 C21 . 1.518(4) ?
  C20 H20A .  .9600 ?
  C20 H20B .  .9600 ?
  C21 C22 . 1.380(4) ?
  C21 C26 . 1.393(4) ?
  C22 C23 . 1.390(5) ?
  C22 H22A .  .9599 ?
  C23 C24 . 1.375(5) ?
  C23 H23A .  .9600 ?
  C24 C25 . 1.380(5) ?
  C24 H24A .  .9600 ?
  C25 C26 . 1.382(4) ?
  C25 H25A .  .9599 ?
  C26 H26A .  .9600 ?
  C28 C33 . 1.388(4) ?
  C28 C29 . 1.391(4) ?
  C29 C30 . 1.382(4) ?
  C29 H29A .  .9600 ?
  C30 C31 . 1.380(5) ?
  C30 H30A .  .9599 ?
  C31 C32 . 1.368(5) ?
  C32 C33 . 1.397(5) ?
  C32 H32A .  .9600 ?
  C33 H33A .  .9600 ?
  O1' C5' . 1.349(3) ?
  O1' C1' . 1.477(4) ?
  O2' C5' . 1.220(3) ?
  O3' C7' . 1.222(3) ?
  O4' C16' . 1.246(3) ?
  O5' C18' . 1.225(3) ?
  O6' C27' . 1.206(3) ?
  O7' N6' . 1.221(4) ?
  O8' N6' . 1.229(4) ?
  N1' C5' . 1.355(4) ?
  N1' C6' . 1.448(3) ?
  N1' H1'A .  .9000 ?
  N2' C7' . 1.353(3) ?
  N2' C8' . 1.413(3) y
  N2' H2'D .  .9000 ?
  N3' C16' . 1.331(4) ?
  N3' C17' . 1.456(3) ?
  N3' H3'D .  .9000 ?
  N4' C18' . 1.343(3) ?
  N4' C19' . 1.454(3) y
  N4' H4'D .  .9000 ?
  N5' C27' . 1.370(4) ?
  N5' C28' . 1.410(4) ?
  N5' H5'A .  .9000 ?
  N6' C31' . 1.466(4) ?
  C1' C2' . 1.509(5) ?
  C1' C4' . 1.520(4) ?
  C1' C3' . 1.519(4) ?
  C2' H2'A .  .9600 ?
  C2' H2'B .  .9599 ?
  C2' H2'C .  .9600 ?
  C3' H3'A .  .9600 ?
  C3' H3'B .  .9600 ?
  C3' H3'C .  .9600 ?
  C4' H4'A .  .9600 ?
  C4' H4'B .  .9600 ?
  C4' H4'C .  .9600 ?
  C6' C7' . 1.530(4) ?
  C6' H6'A .  .9600 ?
  C6' H6'B .  .9600 ?
  C8' C9' . 1.339(4) y
  C8' C16' . 1.488(4) y
  C9' C10' . 1.463(4) ?
  C9' H9'A .  .9600 ?
  C10' C11' . 1.390(4) ?
  C10' C15' . 1.398(4) ?
  C11' C12' . 1.390(4) ?
  C11' H11B .  .9600 ?
  C12' C13' . 1.385(5) ?
  C12' H12B .  .9600 ?
  C13' C14' . 1.379(5) ?
  C13' H13B .  .9600 ?
  C14' C15' . 1.391(4) ?
  C14' H14B .  .9600 ?
  C15' H15B .  .9600 ?
  C17' C18' . 1.522(4) ?
  C17' H17C .  .9600 ?
  C17' H17D .  .9600 ?
  C19' C20' . 1.531(4) y
  C19' C27' . 1.543(4) y
  C19' H19B .  .9600 ?
  C20' C21' . 1.517(4) ?
  C20' H20C .  .9600 ?
  C20' H20D .  .9600 ?
  C21' C26' . 1.386(4) ?
  C21' C22' . 1.388(4) ?
  C22' C23' . 1.392(4) ?
  C22' H22B .  .9600 ?
  C23' C24' . 1.373(5) ?
  C23' H23B .  .9600 ?
  C24' C25' . 1.383(5) ?
  C24' H24B .  .9600 ?
  C25' C26' . 1.396(4) ?
  C25' H25B .  .9600 ?
  C26' H26B .  .9600 ?
  C28' C29' . 1.391(4) ?
  C28' C33' . 1.393(4) ?
  C29' C30' . 1.382(4) ?
  C29' H29B .  .9600 ?
  C30' C31' . 1.380(5) ?
  C30' H30B .  .9601 ?
  C31' C32' . 1.380(5) ?
  C32' C33' . 1.393(4) ?
  C32' H32B .  .9600 ?
  C33' H33B .  .9599 ?