#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:58:33 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202018 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101004.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_8101004
loop_
_publ_author_name
'Dai, Qing'
'Piccirilli, Joseph A.'
'Zheng, Chong'
'Li, Shoujian'
_publ_section_title
;
Crystal structure of 3',5'-di-O-acetyl-2'-C-α-acetyl-oxymethyl-
2,2'-anhydro-1-(β-D-arabinofuranosyl)uracil, C₁₆H₁₈N₂O₉
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              343
_journal_page_last               346
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C16 H18 N2 O9'
_chemical_formula_sum            'C16 H18 N2 O9'
_chemical_formula_weight         382.32
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                94.987(7)
_cell_angle_beta                 96.316(6)
_cell_angle_gamma                90.005(6)
_cell_formula_units_Z            4
_cell_length_a                   8.215(2)
_cell_length_b                   9.826(3)
_cell_length_c                   21.721(6)
_cell_measurement_temperature    153(2)
_cell_volume                     1735.9(8)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.463
_cod_database_code               8101004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O11 O -0.0966(3) -0.2970(2) 0.41717(11) 0.0451(6) Uani 1 1 d . . .
C11 C 0.0090(4) -0.2243(3) 0.44869(15) 0.0372(7) Uani 1 1 d . . .
C12 C 0.0089(4) -0.0757(3) 0.44962(16) 0.0370(7) Uani 1 1 d . . .
H12 H -0.0706 -0.0325 0.4229 0.048 Uiso 1 1 calc R . .
C13 C 0.1193(4) 0.0007(3) 0.48757(15) 0.0333(7) Uani 1 1 d . . .
H13 H 0.1195 0.0975 0.4880 0.043 Uiso 1 1 calc R . .
N14 N 0.2324(3) -0.0648(2) 0.52595(12) 0.0308(6) Uani 1 1 d . . .
C15 C 0.3673(4) -0.0056(3) 0.56880(15) 0.0316(7) Uani 1 1 d . . .
H15 H 0.3275 0.0573 0.6026 0.041 Uiso 1 1 calc R . .
O16 O 0.4846(3) 0.0586(2) 0.53811(11) 0.0360(5) Uani 1 1 d . . .
C17 C 0.6086(4) -0.0400(3) 0.52229(16) 0.0371(7) Uani 1 1 d . . .
H17 H 0.7151 0.0092 0.5221 0.048 Uiso 1 1 calc R . .
C18 C 0.6225(4) -0.1297(3) 0.57643(15) 0.0358(7) Uani 1 1 d . . .
H18 H 0.6655 -0.2226 0.5649 0.047 Uiso 1 1 calc R . .
C19 C 0.4476(4) -0.1347(3) 0.59450(15) 0.0326(7) Uani 1 1 d . . .
O110 O 0.3611(3) -0.2506(2) 0.55728(11) 0.0372(5) Uani 1 1 d . . .
C111 C 0.2332(3) -0.2024(3) 0.52121(14) 0.0297(7) Uani 1 1 d . . .
N112 N 0.1327(3) -0.2848(2) 0.48635(12) 0.0327(6) Uani 1 1 d . . .
C171 C 0.5649(4) -0.1185(3) 0.45938(16) 0.0407(8) Uani 1 1 d . . .
H17A H 0.6591 -0.1735 0.4473 0.053 Uiso 1 1 calc R . .
H17B H 0.4708 -0.1807 0.4607 0.053 Uiso 1 1 calc R . .
O172 O 0.5232(3) -0.0180(3) 0.41546(12) 0.0508(6) Uani 1 1 d . . .
C173 C 0.4039(5) -0.0493(4) 0.36918(18) 0.0504(9) Uani 1 1 d . . .
O174 O 0.3374(4) -0.1602(3) 0.36154(15) 0.0709(8) Uani 1 1 d . . .
C175 C 0.3649(5) 0.0664(5) 0.3306(2) 0.0628(11) Uani 1 1 d . . .
H17C H 0.4328 0.1458 0.3476 0.094 Uiso 1 1 calc R . .
H17D H 0.2490 0.0895 0.3311 0.094 Uiso 1 1 calc R . .
H17E H 0.3872 0.0402 0.2878 0.094 Uiso 1 1 calc R . .
O181 O 0.7194(3) -0.0595(2) 0.62820(11) 0.0408(5) Uani 1 1 d . . .
C182 C 0.8827(4) -0.0821(3) 0.63526(16) 0.0355(7) Uani 1 1 d . . .
O183 O 0.9475(3) -0.1621(2) 0.60073(12) 0.0456(6) Uani 1 1 d . . .
C184 C 0.9635(4) 0.0018(4) 0.69048(16) 0.0432(8) Uani 1 1 d . . .
H18A H 0.8819 0.0595 0.7094 0.065 Uiso 1 1 calc R . .
H18B H 1.0486 0.0597 0.6776 0.065 Uiso 1 1 calc R . .
H18C H 1.0134 -0.0584 0.7208 0.065 Uiso 1 1 calc R . .
C191 C 0.4216(5) -0.1579(3) 0.66068(16) 0.0418(8) Uani 1 1 d . . .
H19A H 0.3039 -0.1744 0.6636 0.054 Uiso 1 1 calc R . .
H19B H 0.4832 -0.2391 0.6736 0.054 Uiso 1 1 calc R . .
O192 O 0.4774(3) -0.0396(2) 0.70064(11) 0.0447(6) Uani 1 1 d . . .
C193 C 0.4286(5) -0.0321(4) 0.75846(17) 0.0499(9) Uani 1 1 d . . .
O194 O 0.3377(4) -0.1139(4) 0.77425(13) 0.0703(8) Uani 1 1 d . . .
C195 C 0.5052(5) 0.0871(5) 0.79738(19) 0.0591(10) Uani 1 1 d . . .
H19C H 0.5765 0.1357 0.7731 0.089 Uiso 1 1 calc R . .
H19D H 0.5702 0.0557 0.8339 0.089 Uiso 1 1 calc R . .
H19E H 0.4196 0.1486 0.8108 0.089 Uiso 1 1 calc R . .
O21 O 1.2780(3) 0.2408(2) 0.67534(10) 0.0414(5) Uani 1 1 d . . .
C21 C 1.1814(4) 0.3083(3) 0.64302(15) 0.0357(7) Uani 1 1 d . . .
C22 C 1.1762(4) 0.4561(3) 0.65051(17) 0.0406(8) Uani 1 1 d . . .
H22 H 1.2484 0.5046 0.6820 0.053 Uiso 1 1 calc R . .
C23 C 1.0707(4) 0.5254(3) 0.61353(15) 0.0368(7) Uani 1 1 d . . .
H23 H 1.0681 0.6224 0.6183 0.048 Uiso 1 1 calc R . .
N24 N 0.9669(3) 0.4527(2) 0.56874(12) 0.0315(6) Uani 1 1 d . . .
C25 C 0.8335(4) 0.5035(3) 0.52805(14) 0.0298(6) Uani 1 1 d . . .
H25 H 0.8719 0.5739 0.5022 0.039 Uiso 1 1 calc R . .
O26 O 0.7010(2) 0.5511(2) 0.56037(10) 0.0325(5) Uani 1 1 d . . .
C27 C 0.5788(4) 0.4446(3) 0.55806(14) 0.0305(7) Uani 1 1 d . . .
H27 H 0.4681 0.4872 0.5566 0.040 Uiso 1 1 calc R . .
C28 C 0.5925(4) 0.3596(3) 0.49623(14) 0.0292(6) Uani 1 1 d . . .
H28 H 0.5558 0.2628 0.4971 0.038 Uiso 1 1 calc R . .
C29 C 0.7749(4) 0.3704(3) 0.48775(15) 0.0310(7) Uani 1 1 d . . .
O210 O 0.8593(2) 0.2597(2) 0.51925(10) 0.0323(5) Uani 1 1 d . . .
C211 C 0.9742(4) 0.3149(3) 0.56388(14) 0.0299(7) Uani 1 1 d . . .
N212 N 1.0721(3) 0.2391(3) 0.59652(12) 0.0326(6) Uani 1 1 d . . .
C271 C 0.6041(4) 0.3620(3) 0.61416(14) 0.0342(7) Uani 1 1 d . . .
H27A H 0.5245 0.2852 0.6098 0.044 Uiso 1 1 calc R . .
H27B H 0.7162 0.3245 0.6185 0.044 Uiso 1 1 calc R . .
O272 O 0.5794(3) 0.4548(2) 0.66752(10) 0.0365(5) Uani 1 1 d . . .
C273 C 0.6464(4) 0.4191(4) 0.72312(16) 0.0437(8) Uani 1 1 d . . .
O274 O 0.7341(4) 0.3220(3) 0.72851(13) 0.0695(9) Uani 1 1 d . . .
C275 C 0.5919(5) 0.5095(4) 0.77520(17) 0.0566(10) Uani 1 1 d . . .
H27C H 0.5123 0.5750 0.7586 0.085 Uiso 1 1 calc R . .
H27D H 0.6866 0.5590 0.7980 0.085 Uiso 1 1 calc R . .
H27E H 0.5409 0.4541 0.8033 0.085 Uiso 1 1 calc R . .
O281 O 0.5067(3) 0.4245(2) 0.44594(10) 0.0329(5) Uani 1 1 d . . .
C282 C 0.3399(4) 0.4080(3) 0.43841(15) 0.0345(7) Uani 1 1 d . . .
O283 O 0.2694(3) 0.3452(2) 0.47317(11) 0.0426(6) Uani 1 1 d . . .
C284 C 0.2655(4) 0.4753(4) 0.38305(16) 0.0432(8) Uani 1 1 d . . .
H28A H 0.3516 0.5208 0.3643 0.065 Uiso 1 1 calc R . .
H28B H 0.1857 0.5431 0.3960 0.065 Uiso 1 1 calc R . .
H28C H 0.2104 0.4063 0.3525 0.065 Uiso 1 1 calc R . .
C291 C 0.8246(4) 0.3678(3) 0.42320(15) 0.0366(7) Uani 1 1 d . . .
H29A H 0.7764 0.4464 0.4023 0.048 Uiso 1 1 calc R . .
H29B H 0.9453 0.3745 0.4250 0.048 Uiso 1 1 calc R . .
O292 O 0.7670(3) 0.2414(2) 0.38883(10) 0.0401(5) Uani 1 1 d . . .
C293 C 0.8697(4) 0.1828(3) 0.34928(14) 0.0358(7) Uani 1 1 d . . .
O294 O 1.0050(3) 0.2240(3) 0.34792(13) 0.0559(7) Uani 1 1 d . . .
C295 C 0.7924(5) 0.0643(4) 0.30944(16) 0.0454(8) Uani 1 1 d . . .
H29C H 0.6819 0.0490 0.3206 0.068 Uiso 1 1 calc R . .
H29D H 0.8584 -0.0174 0.3158 0.068 Uiso 1 1 calc R . .
H29E H 0.7859 0.0833 0.2657 0.068 Uiso 1 1 calc R . .
O31 O -0.3941(3) 1.0339(2) 0.16663(11) 0.0420(5) Uani 1 1 d . . .
C31 C -0.3010(4) 0.9622(3) 0.13699(14) 0.0339(7) Uani 1 1 d . . .
C32 C -0.3015(4) 0.8141(3) 0.13453(15) 0.0357(7) Uani 1 1 d . . .
H32 H -0.3694 0.7698 0.1595 0.046 Uiso 1 1 calc R . .
C33 C -0.2099(4) 0.7387(3) 0.09841(14) 0.0317(7) Uani 1 1 d . . .
H33 H -0.2117 0.6418 0.0970 0.041 Uiso 1 1 calc R . .
N34 N -0.1117(3) 0.8061(2) 0.06294(12) 0.0310(6) Uani 1 1 d . . .
C35 C 0.0027(4) 0.7484(3) 0.02164(16) 0.0348(7) Uani 1 1 d . . .
H35 H -0.0532 0.6864 -0.0133 0.045 Uiso 1 1 calc R . .
O36 O 0.1356(3) 0.6834(2) 0.05437(11) 0.0392(5) Uani 1 1 d . . .
C37 C 0.2688(4) 0.7809(3) 0.07134(18) 0.0400(8) Uani 1 1 d . . .
H37 H 0.3748 0.7307 0.0723 0.052 Uiso 1 1 calc R . .
C38 C 0.2569(4) 0.8710(3) 0.01737(17) 0.0410(8) Uani 1 1 d . . .
H38 H 0.3087 0.9630 0.0292 0.053 Uiso 1 1 calc R . .
C39 C 0.0717(4) 0.8785(3) -0.00159(16) 0.0374(7) Uani 1 1 d . . .
O310 O 0.0061(3) 0.9930(2) 0.03606(11) 0.0406(5) Uani 1 1 d . . .
C311 C -0.1074(4) 0.9443(3) 0.06933(15) 0.0317(7) Uani 1 1 d . . .
N312 N -0.1920(3) 1.0248(3) 0.10302(12) 0.0338(6) Uani 1 1 d . . .
C371 C 0.2591(4) 0.8581(3) 0.13492(17) 0.0421(8) Uani 1 1 d . . .
H37A H 0.3592 0.9141 0.1476 0.055 Uiso 1 1 calc R . .
H37B H 0.1632 0.9192 0.1335 0.055 Uiso 1 1 calc R . .
O372 O 0.2434(3) 0.7570(3) 0.17838(12) 0.0510(6) Uani 1 1 d . . .
C373 C 0.1277(4) 0.7800(4) 0.21722(16) 0.0456(9) Uani 1 1 d . . .
O374 O 0.0508(4) 0.8821(3) 0.22041(13) 0.0679(8) Uani 1 1 d . . .
C375 C 0.1074(6) 0.6592(5) 0.25354(19) 0.0624(11) Uani 1 1 d . . .
H37C H 0.1848 0.5880 0.2421 0.094 Uiso 1 1 calc R . .
H37D H -0.0047 0.6234 0.2442 0.094 Uiso 1 1 calc R . .
H37E H 0.1290 0.6873 0.2981 0.094 Uiso 1 1 calc R . .
O381 O 0.3230(3) 0.7994(2) -0.03405(12) 0.0478(6) Uani 1 1 d . . .
C382 C 0.4784(4) 0.8285(3) -0.04426(15) 0.0355(7) Uani 1 1 d . . .
O383 O 0.5616(3) 0.9128(2) -0.01132(12) 0.0464(6) Uani 1 1 d . . .
C384 C 0.5260(4) 0.7449(4) -0.09952(16) 0.0443(8) Uani 1 1 d . . .
H38A H 0.4386 0.6787 -0.1150 0.066 Uiso 1 1 calc R . .
H38B H 0.6273 0.6961 -0.0880 0.066 Uiso 1 1 calc R . .
H38C H 0.5436 0.8046 -0.1321 0.066 Uiso 1 1 calc R . .
C391 C 0.0124(5) 0.9062(4) -0.06779(18) 0.0519(9) Uani 1 1 d . . .
H39A H -0.1065 0.9249 -0.0715 0.067 Uiso 1 1 calc R . .
H39B H 0.0697 0.9875 -0.0791 0.067 Uiso 1 1 calc R . .
O392 O 0.0440(3) 0.7897(2) -0.10917(11) 0.0494(6) Uani 1 1 d . . .
C393 C -0.0419(5) 0.7838(4) -0.16620(18) 0.0543(10) Uani 1 1 d . . .
O394 O -0.1455(4) 0.8660(4) -0.18068(15) 0.0796(10) Uani 1 1 d . . .
C395 C 0.0098(6) 0.6660(5) -0.2067(2) 0.0627(11) Uani 1 1 d . . .
H39C H 0.0965 0.6164 -0.1836 0.094 Uiso 1 1 calc R . .
H39D H 0.0512 0.6990 -0.2434 0.094 Uiso 1 1 calc R . .
H39E H -0.0841 0.6047 -0.2198 0.094 Uiso 1 1 calc R . .
O41 O 0.8568(3) 0.5040(2) -0.08961(10) 0.0414(5) Uani 1 1 d . . .
C41 C 0.7790(4) 0.4355(3) -0.05788(14) 0.0347(7) Uani 1 1 d . . .
C42 C 0.7651(4) 0.2867(3) -0.06739(16) 0.0404(8) Uani 1 1 d . . .
H42 H 0.8168 0.2390 -0.0998 0.053 Uiso 1 1 calc R . .
C43 C 0.6804(4) 0.2165(3) -0.03103(16) 0.0384(8) Uani 1 1 d . . .
H43 H 0.6715 0.1197 -0.0371 0.050 Uiso 1 1 calc R . .
N44 N 0.6068(3) 0.2886(2) 0.01529(12) 0.0301(6) Uani 1 1 d . . .
C45 C 0.4972(4) 0.2365(3) 0.05619(14) 0.0300(7) Uani 1 1 d . . .
H45 H 0.5506 0.1637 0.0806 0.039 Uiso 1 1 calc R . .
O46 O 0.3434(2) 0.19240(19) 0.02529(10) 0.0308(5) Uani 1 1 d . . .
C47 C 0.2258(4) 0.3021(3) 0.03036(14) 0.0308(7) Uani 1 1 d . . .
H47 H 0.1153 0.2614 0.0327 0.040 Uiso 1 1 calc R . .
C48 C 0.2822(4) 0.3827(3) 0.09252(14) 0.0290(6) Uani 1 1 d . . .
H48 H 0.2474 0.4803 0.0935 0.038 Uiso 1 1 calc R . .
C49 C 0.4687(4) 0.3681(3) 0.09896(14) 0.0302(7) Uani 1 1 d . . .
O410 O 0.5348(2) 0.4790(2) 0.06783(9) 0.0308(5) Uani 1 1 d . . .
C411 C 0.6198(4) 0.4254(3) 0.02196(14) 0.0294(7) Uani 1 1 d . . .
N412 N 0.6989(3) 0.5021(3) -0.01019(12) 0.0326(6) Uani 1 1 d . . .
C471 C 0.2163(4) 0.3867(3) -0.02483(14) 0.0344(7) Uani 1 1 d . . .
H47A H 0.1404 0.4639 -0.0192 0.045 Uiso 1 1 calc R . .
H47B H 0.3257 0.4238 -0.0297 0.045 Uiso 1 1 calc R . .
O472 O 0.1571(3) 0.2968(2) -0.07856(10) 0.0367(5) Uani 1 1 d . . .
C473 C 0.1909(4) 0.3348(4) -0.13445(16) 0.0423(8) Uani 1 1 d . . .
O474 O 0.2767(4) 0.4297(3) -0.13886(13) 0.0700(9) Uani 1 1 d . . .
C475 C 0.1021(5) 0.2443(4) -0.18674(16) 0.0516(9) Uani 1 1 d . . .
H47C H 0.0395 0.1744 -0.1697 0.077 Uiso 1 1 calc R . .
H47D H 0.1816 0.2001 -0.2123 0.077 Uiso 1 1 calc R . .
H47E H 0.0272 0.2994 -0.2124 0.077 Uiso 1 1 calc R . .
O481 O 0.2274(2) 0.3145(2) 0.14243(10) 0.0331(5) Uani 1 1 d . . .
C482 C 0.0671(4) 0.3336(3) 0.15244(15) 0.0344(7) Uani 1 1 d . . .
O483 O -0.0242(3) 0.4013(2) 0.12065(12) 0.0432(6) Uani 1 1 d . . .
C484 C 0.0273(5) 0.2595(4) 0.20596(17) 0.0459(8) Uani 1 1 d . . .
H48A H 0.1249 0.2121 0.2229 0.069 Uiso 1 1 calc R . .
H48B H -0.0605 0.1927 0.1919 0.069 Uiso 1 1 calc R . .
H48C H -0.0087 0.3250 0.2383 0.069 Uiso 1 1 calc R . .
C491 C 0.5601(4) 0.3645(3) 0.16272(14) 0.0344(7) Uani 1 1 d . . .
H49A H 0.5146 0.2917 0.1848 0.045 Uiso 1 1 calc R . .
H49B H 0.6774 0.3455 0.1594 0.045 Uiso 1 1 calc R . .
O492 O 0.5424(3) 0.4964(2) 0.19637(10) 0.0390(5) Uani 1 1 d . . .
C493 C 0.6229(5) 0.5090(4) 0.25433(16) 0.0457(9) Uani 1 1 d . . .
O494 O 0.6995(5) 0.4182(4) 0.27552(14) 0.0843(11) Uani 1 1 d . . .
C495 C 0.6076(5) 0.6486(4) 0.28679(18) 0.0551(10) Uani 1 1 d . . .
H49C H 0.5391 0.7053 0.2596 0.083 Uiso 1 1 calc R . .
H49D H 0.7166 0.6906 0.2968 0.083 Uiso 1 1 calc R . .
H49E H 0.5571 0.6412 0.3252 0.083 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O11 C11 1.231(4) . ?
C11 N112 1.399(4) . ?
C11 C12 1.458(5) . ?
C12 C13 1.339(5) . ?
C13 N14 1.377(4) . ?
N14 C111 1.347(4) . ?
N14 C15 1.453(4) . ?
C15 O16 1.408(4) . ?
C15 C19 1.549(4) . ?
O16 C17 1.454(4) . ?
C17 C171 1.517(5) . ?
C17 C18 1.524(5) . ?
C18 O181 1.429(4) . ?
C18 C19 1.532(5) . ?
C19 O110 1.473(4) . ?
C19 C191 1.513(5) . ?
O110 C111 1.351(4) . ?
C111 N112 1.291(4) . ?
C171 O172 1.448(4) . ?
O172 C173 1.340(5) . ?
C173 O174 1.209(5) . ?
C173 C175 1.484(6) . ?
O181 C182 1.354(4) . ?
C182 O183 1.204(4) . ?
C182 C184 1.487(5) . ?
C191 O192 1.433(4) . ?
O192 C193 1.356(5) . ?
C193 O194 1.194(5) . ?
C193 C195 1.481(6) . ?
O21 C21 1.233(4) . ?
C21 N212 1.404(4) . ?
C21 C22 1.448(5) . ?
C22 C23 1.342(5) . ?
C23 N24 1.371(4) . ?
N24 C211 1.351(4) . ?
N24 C25 1.448(4) . ?
C25 O26 1.417(4) . ?
C25 C29 1.555(4) . ?
O26 C27 1.444(4) . ?
C27 C271 1.517(4) . ?
C27 C28 1.534(4) . ?
C28 O281 1.432(4) . ?
C28 C29 1.535(4) . ?
C29 O210 1.469(4) . ?
C29 C291 1.501(5) . ?
O210 C211 1.354(4) . ?
C211 N212 1.292(4) . ?
C271 O272 1.443(4) . ?
O272 C273 1.346(4) . ?
C273 O274 1.202(5) . ?
C273 C275 1.485(5) . ?
O281 C282 1.369(4) . ?
C282 O283 1.210(4) . ?
C282 C284 1.495(5) . ?
C291 O292 1.443(4) . ?
O292 C293 1.362(4) . ?
C293 O294 1.187(4) . ?
C293 C295 1.487(5) . ?
O31 C31 1.235(4) . ?
C31 N312 1.396(4) . ?
C31 C32 1.452(5) . ?
C32 C33 1.326(5) . ?
C33 N34 1.381(4) . ?
N34 C311 1.352(4) . ?
N34 C35 1.452(4) . ?
C35 O36 1.419(4) . ?
C35 C39 1.544(5) . ?
O36 C37 1.450(4) . ?
C37 C38 1.524(5) . ?
C37 C371 1.527(5) . ?
C38 O381 1.426(4) . ?
C38 C39 1.535(5) . ?
C39 O310 1.471(4) . ?
C39 C391 1.514(5) . ?
O310 C311 1.352(4) . ?
C311 N312 1.287(4) . ?
C371 O372 1.444(4) . ?
O372 C373 1.345(5) . ?
C373 O374 1.186(4) . ?
C373 C375 1.500(6) . ?
O381 C382 1.354(4) . ?
C382 O383 1.206(4) . ?
C382 C384 1.483(5) . ?
C391 O392 1.434(4) . ?
O392 C393 1.353(5) . ?
C393 O394 1.209(5) . ?
C393 C395 1.483(6) . ?
O41 C41 1.231(4) . ?
C41 N412 1.402(4) . ?
C41 C42 1.462(5) . ?
C42 C43 1.341(5) . ?
C43 N44 1.374(4) . ?
N44 C411 1.342(4) . ?
N44 C45 1.455(4) . ?
C45 O46 1.413(4) . ?
C45 C49 1.559(4) . ?
O46 C47 1.453(4) . ?
C47 C471 1.513(4) . ?
C47 C48 1.530(4) . ?
C48 O481 1.435(4) . ?
C48 C49 1.531(4) . ?
C49 O410 1.465(4) . ?
C49 C491 1.504(4) . ?
O410 C411 1.349(4) . ?
C411 N412 1.292(4) . ?
C471 O472 1.440(4) . ?
O472 C473 1.358(4) . ?
C473 O474 1.186(4) . ?
C473 C475 1.501(5) . ?
O481 C482 1.369(4) . ?
C482 O483 1.204(4) . ?
C482 C484 1.489(5) . ?
C491 O492 1.447(4) . ?
O492 C493 1.352(4) . ?
C493 O494 1.188(5) . ?
C493 C495 1.499(5) . ?
loop_
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1 ChemSpider 30653829
