
###########################################################################
#
#                 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.
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data_CSD_CIF_NELYUZ
_audit_creation_date 2006-11-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NELYUZ
_database_code_depnum_ccdc_archive 'CCDC 299508'
_chemical_formula_sum 'C57 H56 N16 O16'
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R -3'
_symmetry_Int_Tables_number 148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 -x,-y,-z
5 -z,-x,-y
6 -y,-z,-x
_cell_length_a 20.164(2)
_cell_length_b 20.164(2)
_cell_length_c 20.164(2)
_cell_angle_alpha 94.64(2)
_cell_angle_beta 94.64(2)
_cell_angle_gamma 94.64(2)
_cell_formula_units_Z 6
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 0.9935(6) 0.5012(4) 0.0965(5)
H1 H 0.98400 0.52580 0.13810
H2 H 0.95130 0.48430 0.07080
H3 H 1.01930 0.53100 0.07020
C2 C 1.0911(7) 0.4653(7) 0.1602(5)
H4 H 1.07580 0.48880 0.19990
H5 H 1.12170 0.49580 0.13930
H6 H 1.11430 0.42690 0.17330
C3 C 1.0454(4) 0.4063(4) 0.0495(4)
H7 H 1.07170 0.36870 0.05830
H8 H 1.06980 0.43660 0.02260
H9 H 1.00240 0.38960 0.02530
C4 C 1.0338(4) 0.4423(4) 0.1128(3)
O1 O 0.9846(2) 0.4016(2) 0.1484(2)
C5 C 1.0005(4) 0.3451(4) 0.1712(4)
O2 O 1.0499(3) 0.3189(3) 0.1628(4)
N1 N 0.9501(3) 0.3213(3) 0.2077(3)
H10 H 0.91350 0.34240 0.20700
C6 C 0.9525(4) 0.2675(3) 0.2448(4)
C7 C 0.9986(4) 0.2210(4) 0.2446(4)
H11 H 1.03390 0.22370 0.21610
C8 C 0.9930(5) 0.1698(4) 0.2867(5)
H12 H 1.02470 0.13740 0.28660
C9 C 0.9434(5) 0.1650(4) 0.3279(4)
H13 H 0.94070 0.13020 0.35690
C10 C 0.8962(4) 0.2120(4) 0.3270(3)
N2 N 0.9016(3) 0.2622(3) 0.2853(3)
O3 O 0.8565(2) 0.3074(2) 0.2852(2)
N3 N 0.8423(3) 0.2153(3) 0.3645(3)
H14 H 0.81470 0.24570 0.35580
C11 C 0.8280(5) 0.1753(4) 0.4141(4)
O4 O 0.8618(4) 0.1305(3) 0.4304(3)
C12 C 0.7692(5) 0.1891(4) 0.4485(4)
N4 N 0.7307(4) 0.2360(3) 0.4249(3)
C13 C 0.6771(5) 0.2473(5) 0.4559(4)
C14 C 0.6576(6) 0.2141(6) 0.5124(4)
H15 H 0.61840 0.22320 0.53340
C15 C 0.6993(7) 0.1686(6) 0.5341(5)
H16 H 0.68920 0.14580 0.57200
C16 C 0.7542(6) 0.1550(5) 0.5036(4)
H17 H 0.78220 0.12280 0.51930
C17 C 0.6338(5) 0.2982(5) 0.4306(4)
O5 O 0.5828(4) 0.3125(4) 0.4547(3)
N5 N 0.6576(3) 0.3286(3) 0.3766(3)
H18 H 0.69540 0.31540 0.36350
C18 C 0.6296(4) 0.3775(4) 0.3403(4)
C19 C 0.5787(5) 0.4129(6) 0.3616(6)
H19 H 0.55920 0.40570 0.40200
C20 C 0.5574(5) 0.4608(6) 0.3189(7)
H20 H 0.52380 0.48830 0.33210
C21 C 0.5836(5) 0.4690(5) 0.2591(6)
H21 H 0.56730 0.49960 0.22960
C22 C 0.6362(4) 0.4297(4) 0.2435(5)
N6 N 0.6580(3) 0.3853(3) 0.2828(3)
N7 N 0.6702(3) 0.4327(3) 0.1852(4)
H22 H 0.69840 0.40230 0.17820
C23 C 0.6642(5) 0.4775(4) 0.1386(6)
O6 O 0.6260(3) 0.5223(3) 0.1408(4)
C24 C 0.7093(5) 0.4718(4) 0.0826(5)
N8 N 0.7500(3) 0.4217(3) 0.0788(3)
C25 C 0.7909(5) 0.4169(5) 0.0279(4)
C26 C 0.7925(6) 0.4628(6) -0.0198(5)
H23 H 0.82150 0.45940 -0.05460
C27 C 0.7504(7) 0.5141(6) -0.0152(6)
H24 H 0.75050 0.54620 -0.04720
C28 C 0.7075(6) 0.5187(5) 0.0367(6)
H25 H 0.67830 0.55330 0.03990
C29 C 0.8355(5) 0.3610(6) 0.0222(4)
O7 O 0.8739(3) 0.3600(4) -0.0225(3)
N9 N 0.8296(3) 0.3147(4) 0.0670(3)
H26 H 0.80130 0.32150 0.09740
C30 C 0.8641(4) 0.2566(5) 0.0699(4)
N10 N 0.8421(3) 0.2174(3) 0.1151(3)
C31 C 0.8707(4) 0.1600(5) 0.1227(4)
C32 C 0.9219(5) 0.1387(6) 0.0874(6)
H27 H 0.94170 0.09840 0.09470
C33 C 0.9425(5) 0.1816(7) 0.0396(6)
H28 H 0.97620 0.16850 0.01220
C34 C 0.9164(5) 0.2410(6) 0.0309(5)
H29 H 0.93260 0.27030 0.00010
N11 N 0.8427(3) 0.1237(3) 0.1709(3)
H30 H 0.80480 0.13680 0.18390
C35 C 0.8659(5) 0.0696(4) 0.2016(5)
O8 O 0.9176(4) 0.0456(4) 0.1877(4)
C36 C 0.8224(5) 0.0446(4) 0.2527(5)
C37 C 0.8432(6) -0.0119(4) 0.2858(6)
H31 H 0.88270 -0.03240 0.27690
C38 C 0.8013(7) -0.0338(5) 0.3312(6)
H32 H 0.81170 -0.07160 0.35400
C39 C 0.7457(6) -0.0036(4) 0.3449(5)
H33 H 0.71770 -0.01990 0.37680
C40 C 0.7304(5) 0.0521(4) 0.3111(4)
N12 N 0.7693(3) 0.0750(3) 0.2643(3)
C41 C 0.6719(5) 0.0857(4) 0.3250(4)
O9 O 0.6380(3) 0.0697(3) 0.3700(3)
N13 N 0.6577(3) 0.1360(3) 0.2848(3)
H34 H 0.68560 0.14490 0.25470
C42 C 0.6040(4) 0.1730(3) 0.2879(4)
N14 N 0.5987(3) 0.2148(3) 0.2380(3)
C43 C 0.5477(4) 0.2549(3) 0.2329(3)
C44 C 0.5012(4) 0.2550(4) 0.2791(4)
H35 H 0.46580 0.28330 0.27650
C45 C 0.5077(5) 0.2124(5) 0.3296(4)
H36 H 0.47590 0.21210 0.36180
C46 C 0.5567(5) 0.1719(4) 0.3347(4)
H37 H 0.55940 0.14290 0.36950
O10 O 0.6436(2) 0.2149(2) 0.1926(2)
N15 N 0.5500(3) 0.2925(3) 0.1787(3)
H38 H 0.58640 0.29310 0.15730
C47 C 0.4991(4) 0.3293(4) 0.1554(4)
O11 O 0.4500(3) 0.3368(4) 0.1810(3)
O12 O 0.5155(2) 0.3516(2) 0.0985(2)
C48 C 0.4664(4) 0.3873(3) 0.0574(4)
C49 C 0.5066(6) 0.4032(5) -0.0014(4)
H39 H 0.51620 0.36150 -0.02570
H40 H 0.54870 0.42920 0.01530
H41 H 0.48070 0.42920 -0.03150
C50 C 0.4544(4) 0.4507(4) 0.0935(4)
H42 H 0.49720 0.47660 0.10750
H43 H 0.43090 0.44170 0.13300
H44 H 0.42700 0.47620 0.06420
C51 C 0.41383(17) 0.33541(17) 0.03456(17)
H45 H 0.43320 0.29720 0.01280
H46 H 0.38170 0.35270 0.00260
H47 H 0.39090 0.32120 0.07280
O13 O 0.75032(17) 0.31734(17) 0.18461(17)
H48 H 0.78770 0.31210 0.21860
H49 H 0.71510 0.28350 0.18720
O14 O 0.50013(17) 0.50016(17) 0.50019(17)
O15 O 0.00013(17) 0.00016(17) 0.00019(17)
C52 C 1.19727(17) 0.24473(17) 0.29174(17)
C53 C 1.19807(17) 0.29073(17) 0.24174(17)
H50 H 1.16490 0.32150 0.23960
N16 N 1.14990(17) 0.24936(17) 0.33876(17)
O16 O 1.13906(17) 0.20118(17) 0.37224(17)
O17 O 1.11602(17) 0.29650(17) 0.34820(17)
C52B C 1.24473(17) 0.29174(17) 0.19727(17)
C52A C 1.29174(17) 0.19727(17) 0.24473(17)
C53B C 1.29073(17) 0.24174(17) 0.19807(17)
C53A C 1.24174(17) 0.19807(17) 0.29073(17)
H50A H 1.23960 0.16490 0.32150
H50B H 1.32150 0.23960 0.16490
N16A N 1.33876(17) 0.14990(17) 0.24936(17)
N16B N 1.24936(17) 0.33876(17) 0.14990(17)
O16A O 1.37224(17) 0.13906(17) 0.20118(17)
O16B O 1.20118(17) 0.37224(17) 0.13906(17)
O17A O 1.34820(17) 0.11602(17) 0.29650(17)
O17B O 1.29650(17) 0.34820(17) 0.11602(17)
#END
