data_2005489
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	2563
_journal_page_last    	2566
_publ_section_title    	
;
[3.1.0]-Fused 2',3'-Modified \b-D-Pyrazolo[3,4-d]pyrimidine Nucleoside
;
_chemical_formula_sum    	'C13 H16 N4 O4 S2'
_chemical_formula_weight    	356.42
_symmetry_cell_setting    	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P 21 21 21'
_cell_length_a    	7.529(4)
_cell_length_b    	20.689(12)
_cell_length_c    	30.469(16)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	4746(5)
_cell_formula_units_Z    	12
_exptl_crystal_density_diffrn    	1.496
_cell_measurement_temperature    	302.3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    S(4A) 1.0064(4) 0.7870(1) 0.6012(1) 0.055(1)
    S(6A) 0.8500(4) 0.7992(1) 0.7669(1) 0.052(1)
    N(7A) 0.8891(9) 0.6827(3) 0.7294(2) 0.040(2)
    O(1'A) 0.8670(7) 0.4856(2) 0.6117(2) 0.040(1)
    O(23A) 1.0668(8) 0.3974(3) 0.6532(2) 0.048(2)
    C(3AA) 0.9717(11) 0.6789(4) 0.6517(2) 0.035(2)
    N(5A) 0.9229(9) 0.7798(3) 0.6858(2) 0.041(2)
    C(4A) 0.9612(11) 0.7474(3) 0.6499(3) 0.035(2)
    O(5'A) 0.5102(9) 0.4309(3) 0.6860(2) 0.057(2)
    N(1A) 0.9453(9) 0.5853(3) 0.6904(2) 0.037(2)
    C(3'A) 0.9069(11) 0.4223(4) 0.6741(3) 0.041(2)
    C(4'A) 0.7716(10) 0.4429(3) 0.6416(2) 0.038(2)
    C(7AA) 0.9308(11) 0.6495(4) 0.6919(3) 0.036(2)
    C(5'A) 0.6172(11) 0.4774(4) 0.6630(3) 0.040(2)
    C(S6A) 0.8059(16) 0.7457(4) 0.8116(3) 0.063(3)
    C(2'A) 1.0631(11) 0.4624(4) 0.6696(3) 0.039(2)
    O(6'A) 0.4169(8) 0.4720(3) 0.6011(2) 0.056(2)
    N(2A) 1.0001(9) 0.5746(3) 0.6484(2) 0.037(2)
    C(1'A) 1.0240(11) 0.5088(3) 0.6319(3) 0.037(2)
    C(3A) 1.0160(11) 0.6283(3) 0.6241(2) 0.039(2)
    C(6A) 0.8893(12) 0.7461(4) 0.7229(3) 0.040(2)
    C(6'A) 0.5056(13) 0.5144(4) 0.6305(3) 0.048(2)
    C(S4A) 0.9881(9) 0.8695(4) 0.6181(4) 0.072(3)
    S(6B) 0.8346(4) 0.7965(1) 1.1033(1) 0.057(1)
    S(4B) 0.8822(4) 0.7812(1) 0.9336(1) 0.058(1)
    N(7B) 0.8611(9) 0.6803(3) 1.0662(2) 0.042(2)
    C(3AB) 0.8932(11) 0.6748(3) 0.9859(2) 0.035(2)
    C(3B) 0.9212(11) 0.6236(4) 0.9577(3) 0.041(2)
    C(S6B) 0.8067(18) 0.7423(4) 1.1486(2) 0.072(4)
    C(4'B) 0.6757(11) 0.4438(3) 0.9746(2) 0.040(2)
    N(2B) 0.9208(8) 0.5707(3) 0.9822(2) 0.035(2)
    N(5B) 0.8631(9) 0.7764(3) 1.0200(2) 0.040(2)
    N(1B) 0.8967(8) 0.5819(3) 1.0262(2) 0.035(2)
    O(1'B) 0.7740(7) 0.4847(2) 0.9454(2) 0.037(1)
    C(4B) 0.8818(11) 0.7430(4) 0.9842(3) 0.039(2)
    O(23B) 0.9616(7) 0.3920(2) 0.9856(2) 0.051(2)
    O(6'B) 0.3217(8) 0.4742(3) 0.9351(2) 0.056(2)
    C(6'B) 0.4105(12) 0.5169(4) 0.9636(3) 0.053(3)
    C(3'B) 0.8080(11) 0.4196(3) 1.0076(2) 0.042(2)
    C(2'B) 0.9685(11) 0.4576(3) 1.0014(3) 0.042(2)
    C(1'B) 0.9350(11) 0.5047(4) 0.9648(3) 0.038(2)
    C(7AB) 0.8811(11) 0.6469(3) 1.0281(2) 0.034(2)
    C(6B) 0.8562(12) 0.7433(4) 1.0591(3) 0.042(2)
    C(5'B) 0.5220(11) 0.4800(4) 0.9965(3) 0.047(2)
    O(5'B) 0.4165(9) 0.4348(3) 1.0201(2) 0.063(2)
    C(S4B) 0.8738(18) 0.8645(4) 0.9487(3) 0.068(3)
    S(4C) 0.6048(4) 0.2224(1) 0.7695(1) 0.053(1)
    S(6C) 0.5082(4) 0.2086(1) 0.9376(1) 0.069(1)
    O(1'C) 0.6463(7) 0.5206(2) 0.7773(2) 0.038(1)
    N(5C) 0.5486(9) 0.2279(3) 0.8554(2) 0.045(2)
    C(6C) 0.5188(13) 0.2620(4) 0.8930(3) 0.043(2)
    C(7AC) 0.5155(11) 0.3576(3) 0.8605(2) 0.033(2)
    C(4C) 0.5620(11) 0.2610(4) 0.8189(3) 0.038(2)
    N(2C) 0.5058(9) 0.4329(3) 0.8139(2) 0.035(2)
    C(4'C) 0.7402(10) 0.5629(3) 0.8068(3) 0.038(2)
    N(1C) 0.4934(9) 0.4221(3) 0.8581(2) 0.037(2)
    N(7C) 0.5052(10) 0.3241(3) 0.8991(2) 0.044(2)
    C(3C) 0.5325(11) 0.3796(3) 0.7901(2) 0.040(2)
    C(5'C) 0.8899(11) 0.5274(4) 0.8307(3) 0.042(2)
    O(5'C) 0.9901(10) 0.5731(4) 0.8549(2) 0.065(2)
    O(23C) 0.4459(8) 0.6108(2) 0.8167(2) 0.048(2)
    O(6'C) 1.0983(8) 0.5347(3) 0.7708(2) 0.056(2)
    C(3'C) 0.6026(11) 0.5869(4) 0.8385(3) 0.042(2)
    C(S4C) 0.5998(14) 0.1393(4) 0.7860(3) 0.052(3)
    C(3AC) 0.5408(11) 0.3298(3) 0.8195(2) 0.032(2)
    C(1'C) 0.4865(12) 0.4991(4) 0.7961(3) 0.039(2)
    C(6'C) 1.0055(13) 0.4913(4) 0.7982(3) 0.049(2)
    C(2'C) 0.4444(11) 0.5467(4) 0.8322(3) 0.044(2)
    C(S6C) 0.4589(23) 0.2629(5) 0.9815(3) 0.102(5)
    H(5'A) .4513(88) .4101(29) .6683(3) .056(33)
    H(3'A) .8705(11) .4065(4) .7030(3) .096(34)
    H(4'A) .7280(10) .4051(3) .6255(2) .036(20)
    H(5'1A) .6648(11) .5081(4) .6845(3) .032(20)
    HS61A .7845(72) .7704(4) .8378(5) .119(42)
    HS62A .9063(30) .7179(17) .8161(11) .031(23)
    HS63A .7030(42) .7200(18) .8051(8) .089(37)
    H(2'A) 1.1336(11) .4756(4) .6951(3) .051(23)
    H(6'A) .4865(37) .4599(40) .5821(20) .104(46)
    H(1'A) 1.1221(11) .5079(3) .6108(3) .051(25)
    H(3A) 1.0496(11) .6310(3) .5948(2) .015(17)
    H(6'1A) .4185(13) .5402(4) .6461(3) .062(29)
    H(6'2A) .5809(13) .5436(4) .6139(3) .127(49)
    HS41A 1.0320(80) .8972(4) .5952(9) .073(30)
    HS42A 1.0566(72) .8762(8) .6443(12) .132(56)
    HS43A .8658(22) .8796(9) .6238(20) .178(69)
    H(3B) .9372(11) .6259(4) .9275(3) .090(36)
    HS61B .7042(45) .7157(18) 1.1437(8) .082(35)
    HS62B .7909(70) .7667(4) 1.1751(4) .036(20)
    HS63B .9101(35) .7154(17) 1.1513(11) .103(46)
    H(4'B) .6281(11) .4071(3) .9580(2) .025(17)
    H(6'1B) .3933(37) .4583(62) .9179(36) .264(98)
    H(6'2B) .3241(12) .5432(4) .9791(3) .074(29)
    H(6'3B) .4863(12) .5454(4) .9467(3) .075(31)
    H(3'B) .7709(11) .4049(3) 1.0367(2) .061(25)
    H(2'B) 1.0436(11) .4693(3) 1.0265(3) .091(36)
    H(1'B) 1.0314(11) .5024(4) .9433(3) .006(15)
    H(5'1B) .5719(11) .5111(4) 1.0175(3) .037(20)
    H(5'2B) .3388(109) .4205(47) 1.0040(12) .160(68)
    HS41B .8649(109) .8906(4) .9228(4) .122(42)
    HS42B .9798(46) .8757(10) .9645(23) .174(71)
    HS43B .7721(60) .8719(8) .9670(21) .114(6)
    H(4'C) .7894(10) .5995(3) .7904(3) .016(6)
    H(3C) .5433(11) .3770(3) .7598(2) .010(16)
    H(5'1C) .8376(11) .4962(4) .8512(3) .051(24)
    H(5'2C) 1.0561(103) .5929(36) .8383(6) .090(46)
    H(6'C) 1.0414(45) .5405(26) .7482(10) .024(21)
    H(3'C) .6361(11) .6025(4) .8677(3) .033(19)
    HS41C .6579(68) .1133(5) .7642(10) .078(30)
    HS42C .4787(14) .1254(8) .7891(18) .086(38)
    HS43C .6601(66) .1346(6) .8136(10) .079(31)
    H(1'C) .3919(12) .4998(4) .7741(3) .031(20)
    H(6'1C) 1.0898(12) .4646(4) .8140(3) .050(27)
    H(6'2C) .9318(3) .4632(4) .7804(3) .127(48)
    H(2'C) .3700(11) .5342(4) .8572(3) .023(17)
    HS61C .5643(31) .2862(26) .9895(17) .158(65)
    HS62C .4171(101) .2388(6) 1.0064(9) .124(44)
    HS63C .3688(74) .2928(24) .9724(9) .153(59)