
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2014  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
#
###########################################################################

data_CSD_CIF_RALWUX
_audit_creation_date 2005-08-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RALWUX
_database_code_depnum_ccdc_archive 'CCDC 258147'
_chemical_formula_sum 'C90.5 H87 N15 O16'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 16.9588(12)
_cell_length_b 17.2292(10)
_cell_length_c 17.5449(10)
_cell_angle_alpha 114.178(1)
_cell_angle_beta 92.719(1)
_cell_angle_gamma 116.029(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.1562(3) 0.8436(2) 0.4279(2)
C2 C 0.1698(3) 0.7659(3) 0.4124(2)
H1 H 0.22850 0.77820 0.43510
C3 C 0.0976(3) 0.6691(3) 0.3635(2)
H2 H 0.10810 0.61580 0.35090
C4 C 0.0123(3) 0.6508(3) 0.3337(2)
H3 H -0.03660 0.58460 0.30210
C5 C -0.0046(3) 0.7281(2) 0.3490(2)
C6 C 0.0693(3) 0.8279(2) 0.3929(2)
N1 N 0.2343(2) 0.9423(2) 0.48534(19)
O1 O 0.3017(2) 0.9483(2) 0.52265(19)
O2 O 0.23116(19) 1.01509(19) 0.49494(18)
C7 C -0.0936(3) 0.7122(2) 0.3251(2)
C8 C -0.1058(3) 0.7907(2) 0.33940(19)
H4 H -0.16480 0.78220 0.32530
C9 C -0.0271(3) 0.8835(2) 0.3755(2)
N2 N 0.0569(2) 0.90439(19) 0.40361(16)
O3 O -0.16198(18) 0.61777(16) 0.29028(15)
C10 C -0.2545(3) 0.5992(2) 0.2764(2)
H5 H -0.26700 0.61970 0.23420
H6 H -0.26400 0.63680 0.33180
C11 C -0.3180(3) 0.4894(3) 0.2411(2)
H7 H -0.29990 0.46970 0.28230
C12 C -0.3093(3) 0.4311(3) 0.1529(3)
H8 H -0.32940 0.44720 0.11100
H9 H -0.34750 0.36050 0.13310
H10 H -0.24540 0.44800 0.15750
C13 C -0.4167(3) 0.4677(3) 0.2365(3)
H11 H -0.41990 0.50710 0.29410
H12 H -0.45700 0.39760 0.21760
H13 H -0.43620 0.48450 0.19500
C14 C -0.0377(3) 0.9699(2) 0.3869(2)
O4 O -0.11367(19) 0.95876(17) 0.36692(16)
N3 N 0.0431(2) 1.05563(19) 0.41823(16)
H14 H 0.09270 1.05240 0.42810
C15 C 0.0567(2) 1.1486(2) 0.43669(19)
C16 C -0.0134(2) 1.1681(2) 0.43403(19)
H15 H -0.07470 1.11680 0.41770
C17 C 0.0049(3) 1.2632(2) 0.4552(2)
H16 H -0.04460 1.27490 0.45180
C18 C 0.0924(2) 1.3398(2) 0.4806(2)
H17 H 0.10360 1.40420 0.49650
C19 C 0.1658(2) 1.3213(2) 0.48291(19)
C20 C 0.1496(2) 1.2260(2) 0.46068(19)
C21 C 0.2589(2) 1.3973(2) 0.50705(19)
C22 C 0.3269(3) 1.3746(2) 0.5062(2)
H18 H 0.38920 1.42370 0.52240
C23 C 0.3016(2) 1.2760(2) 0.4806(2)
N4 N 0.21763(19) 1.20325(18) 0.45879(16)
O5 O 0.27006(16) 1.48629(15) 0.52762(14)
C24 C 0.3606(2) 1.5683(2) 0.5514(2)
H19 H 0.39020 1.55320 0.50440
H20 H 0.39860 1.58250 0.60510
C25 C 0.3505(3) 1.6557(2) 0.5660(2)
H21 H 0.41310 1.71330 0.58380
C26 C 0.3066(3) 1.6812(3) 0.6395(3)
H22 H 0.24680 1.62410 0.62550
H23 H 0.29900 1.73670 0.64640
H24 H 0.34580 1.69920 0.69370
C27 C 0.2962(3) 1.6375(3) 0.4815(3)
H25 H 0.32760 1.62450 0.43630
H26 H 0.29200 1.69590 0.49230
H27 H 0.23470 1.58070 0.46210
C28 C 0.3787(3) 1.2530(2) 0.4782(2)
O6 O 0.45865(19) 1.31857(18) 0.50976(17)
N5 N 0.3484(2) 1.15494(19) 0.43892(17)
H28 H 0.28900 1.11600 0.41640
C29 C 0.3999(3) 1.1073(2) 0.4294(2)
N6 N 0.3508(2) 1.01076(19) 0.37362(17)
C30 C 0.3924(3) 0.9577(2) 0.3623(2)
C31 C 0.4841(3) 0.9993(2) 0.4033(2)
H29 H 0.51290 0.96080 0.39230
C32 C 0.5313(3) 1.0990(2) 0.4606(2)
H30 H 0.59370 1.12960 0.49030
C33 C 0.4902(3) 1.1552(2) 0.4758(2)
H31 H 0.52230 1.22350 0.51620
N7 N 0.3337(2) 0.85698(19) 0.30666(17)
H32 H 0.27940 0.84010 0.27910
C34 C 0.3505(3) 0.7813(2) 0.2898(2)
O7 O 0.4225(2) 0.79078(19) 0.31880(18)
C35 C 0.2688(3) 0.6811(2) 0.2315(2)
C36 C 0.2779(3) 0.5994(2) 0.2093(2)
H33 H 0.33490 0.60680 0.22980
C37 C 0.2029(3) 0.5064(2) 0.1567(2)
C38 C 0.1202(3) 0.4984(2) 0.1290(2)
H34 H 0.06720 0.43580 0.09400
C39 C 0.1174(3) 0.5848(2) 0.1540(2)
N8 N 0.1900(2) 0.67501(19) 0.20287(17)
O8 O 0.21845(18) 0.43046(17) 0.13643(15)
C40 C 0.1408(3) 0.3325(2) 0.0919(2)
H35 H 0.10800 0.32100 0.03670
H36 H 0.09820 0.32430 0.12840
C41 C 0.1730(3) 0.2598(2) 0.0734(2)
C42 C 0.2641(3) 0.2860(3) 0.0845(2)
H37 H 0.30960 0.35250 0.10460
C43 C 0.2886(3) 0.2145(3) 0.0660(2)
H38 H 0.35120 0.23280 0.07460
C44 C 0.2232(3) 0.1173(3) 0.0355(2)
H39 H 0.24070 0.06900 0.02240
C45 C 0.1324(3) 0.0906(3) 0.0239(2)
H40 H 0.08720 0.02380 0.00360
C46 C 0.1069(3) 0.1609(2) 0.0419(2)
H41 H 0.04410 0.14190 0.03270
C47 C 0.0285(3) 0.5792(2) 0.1266(2)
O9 O -0.04375(19) 0.50199(18) 0.09195(17)
N9 N 0.0396(2) 0.66892(19) 0.14626(17)
H42 H 0.09650 0.71770 0.16830
C48 C -0.0261(3) 0.6954(2) 0.13664(19)
N10 N 0.0131(2) 0.79207(19) 0.16272(16)
C49 C -0.0423(3) 0.8282(2) 0.1579(2)
C50 C -0.1367(3) 0.7703(2) 0.1292(2)
H43 H -0.17420 0.79760 0.12710
C51 C -0.1741(3) 0.6717(2) 0.1038(2)
H44 H -0.23860 0.63060 0.08470
C52 C -0.1197(3) 0.6308(2) 0.1055(2)
H45 H -0.14520 0.56240 0.08650
N11 N 0.0072(2) 0.92823(19) 0.18328(17)
H46 H 0.06680 0.95450 0.19420
C53 C -0.0253(3) 0.9908(2) 0.1934(2)
O10 O -0.10571(19) 0.96707(17) 0.18407(16)
C54 C 0.0474(2) 1.0948(2) 0.21949(19)
C55 C 0.0172(3) 1.1616(2) 0.2315(2)
H47 H -0.04620 1.14030 0.21940
C56 C 0.0809(3) 1.2580(2) 0.2611(2)
C57 C 0.1753(3) 1.2880(2) 0.27619(19)
C58 C 0.1977(2) 1.2129(2) 0.25750(19)
N12 N 0.1333(2) 1.11665(19) 0.22995(16)
O11 O 0.06059(18) 1.33050(16) 0.27582(15)
C59 C -0.0347(3) 1.2991(3) 0.2484(2)
H48 H -0.07070 1.25870 0.27440
H49 H -0.05810 1.25870 0.18430
C60 C -0.0440(3) 1.3894(3) 0.2776(2)
H50 H 0.00020 1.43430 0.25840
C61 C -0.1405(3) 1.3567(3) 0.2330(3)
H51 H -0.15020 1.32600 0.16980
H52 H -0.14880 1.41390 0.25240
H53 H -0.18460 1.30900 0.24790
C62 C -0.0229(3) 1.4443(3) 0.3764(2)
H54 H -0.06670 1.40150 0.39580
H55 H -0.02750 1.50360 0.39390
H56 H 0.03920 1.46300 0.40290
C63 C 0.2447(3) 1.3861(2) 0.3059(2)
H57 H 0.22970 1.43610 0.31750
C64 C 0.3343(3) 1.4089(2) 0.3179(2)
H58 H 0.38100 1.47540 0.33970
C65 C 0.3581(3) 1.3357(2) 0.2984(2)
H59 H 0.42050 1.35320 0.30700
C66 C 0.2914(3) 1.2389(2) 0.2670(2)
N13 N 0.3094(2) 1.16086(19) 0.24070(17)
H60 H 0.26120 1.10170 0.21960
C67 C 0.3908(3) 1.1647(3) 0.2435(2)
O12 O 0.46569(19) 1.24044(18) 0.27667(17)
C68 C 0.3830(3) 1.0647(2) 0.2021(2)
C69 C 0.4622(3) 1.0618(2) 0.2237(2)
H61 H 0.51780 1.12000 0.26180
C70 C 0.4557(3) 0.9706(2) 0.1871(2)
C71 C 0.3704(2) 0.8849(2) 0.1310(2)
C72 C 0.2978(3) 0.8992(2) 0.1112(2)
N14 N 0.3031(2) 0.9890(2) 0.14882(18)
O13 O 0.52390(18) 0.95368(17) 0.20067(15)
C73 C 0.6137(3) 1.0378(3) 0.2515(2)
H62 H 0.61410 1.07170 0.31280
H63 H 0.63060 1.08500 0.22850
C74 C 0.6807(3) 1.0017(3) 0.2458(2)
H64 H 0.66100 0.95170 0.26640
C75 C 0.7736(3) 1.0890(4) 0.3048(3)
H65 H 0.79140 1.14010 0.28720
H66 H 0.81890 1.06770 0.30020
H67 H 0.77060 1.11540 0.36510
C76 C 0.6872(3) 0.9558(4) 0.1532(3)
H68 H 0.71100 1.00600 0.13440
H69 H 0.62640 0.90240 0.11440
H70 H 0.72830 0.92950 0.15120
C77 C 0.3579(3) 0.7886(3) 0.0961(2)
H71 H 0.40740 0.78000 0.10970
C78 C 0.2759(3) 0.7091(2) 0.0436(2)
H72 H 0.26730 0.64490 0.02340
C79 C 0.2037(3) 0.7205(3) 0.0188(2)
H73 H 0.14690 0.66450 -0.01950
C80 C 0.2152(3) 0.8130(2) 0.0501(2)
N15 N 0.1396(3) 0.8193(2) 0.0147(2)
O14 O 0.0642(2) 0.7504(2) -0.0128(2)
O15 O 0.1569(3) 0.8891(3) 0.0053(4)
O16 O 0.1888(3) 0.8784(3) 0.2488(3)
C81 C 0.5197(10) 0.6213(9) 0.0547(6)
H74 H 0.49320 0.59050 -0.00610
C82 C 0.4792(8) 0.5956(9) 0.1069(8)
H75 H 0.41810 0.54250 0.07960
C83 C 0.5062(5) 0.6292(6) 0.1939(6)
H76 H 0.46950 0.59840 0.22340
C84 C 0.5971(6) 0.7173(6) 0.2379(5)
C85 C 0.6476(5) 0.7500(5) 0.1897(5)
H77 H 0.70780 0.80480 0.21740
C86 C 0.6146(7) 0.7065(8) 0.1024(6)
H78 H 0.65290 0.73090 0.07030
C87 C 0.6273(6) 0.7594(6) 0.3281(4)
H79 H 0.69420 0.79550 0.34670
H80 H 0.60400 0.70750 0.34490
H81 H 0.60500 0.80490 0.35590
C88? C 0.5278(9) 0.0402(7) 0.0214(7)
C89? C 0.5563(5) -0.0248(5) -0.0059(4)
C90? C 0.5110(6) 0.1357(5) 0.0650(4)
C91? C 0.6006(5) 0.1494(5) 0.0829(4)
C92? C 0.6164(8) 0.0705(7) 0.0466(6)
#END
