
###########################################################################
#
#                 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
# 
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#  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_NELYIN
_audit_creation_date 2006-11-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NELYIN
_database_code_depnum_ccdc_archive 'CCDC 299506'
_chemical_formula_sum 'C51 H85.54 N15 O31.27'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 13.4229(7)
_cell_length_b 13.2449(5)
_cell_length_c 35.9398(13)
_cell_angle_alpha 90
_cell_angle_beta 99.189(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
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 0.0895(5) 1.1457(5) 0.19952(15)
H1 H 0.08680 1.20480 0.18390
H2 H 0.08410 1.16530 0.22480
H3 H 0.03470 1.10140 0.19000
C2 C 0.2777(4) 1.1590(4) 0.20973(13)
H4 H 0.27130 1.21750 0.19370
H5 H 0.33750 1.12240 0.20660
H6 H 0.28210 1.17970 0.23550
C3 C 0.1978(5) 0.9970(5) 0.22367(12)
H7 H 0.26270 0.96690 0.22320
H8 H 0.14580 0.94990 0.21400
H9 H 0.19160 1.01440 0.24910
C4 C 0.1873(4) 1.0924(4) 0.19928(10)
O1 O 0.1887(2) 1.04725(19) 0.16167(6)
C5 C 0.1774(3) 1.1050(2) 0.13085(9)
O2 O 0.1739(2) 1.19514(18) 0.12960(7)
N1 N 0.1709(2) 1.04183(19) 0.10053(7)
H10 H 0.17670 0.97830 0.10540
C6 C 0.1559(2) 1.0685(2) 0.06307(8)
N2 N 0.14177(18) 0.98653(18) 0.03993(7)
C7 C 0.1247(2) 0.9973(2) 0.00150(8)
C8 C 0.1195(2) 1.0928(3) -0.01440(9)
H11 H 0.10630 1.10090 -0.04040
C9 C 0.1344(2) 1.1761(3) 0.00912(9)
H12 H 0.13180 1.24050 -0.00130
C10 C 0.1530(2) 1.1648(2) 0.04792(9)
H13 H 0.16340 1.22100 0.06360
O3 O 0.14315(17) 0.89397(15) 0.05482(6)
N3 N 0.11334(19) 0.9050(2) -0.01617(7)
H14 H 0.12090 0.85330 -0.00150
C11 C 0.0919(2) 0.8839(3) -0.05372(9)
O4 O 0.0791(2) 0.9481(2) -0.07863(7)
C12 C 0.0831(2) 0.7729(3) -0.06130(9)
N4 N 0.10073(18) 0.7119(2) -0.03128(7)
C13 C 0.0924(2) 0.6124(3) -0.03717(10)
C14 C 0.0668(3) 0.5708(3) -0.07294(11)
H15 H 0.06140 0.50120 -0.07620
C15 C 0.0498(3) 0.6349(4) -0.10359(11)
H16 H 0.03240 0.60900 -0.12780
C16 C 0.0588(3) 0.7372(4) -0.09793(10)
H17 H 0.04880 0.78160 -0.11820
C17 C 0.1172(2) 0.5444(3) -0.00377(10)
O5 O 0.1088(2) 0.45269(19) -0.00688(8)
N5 N 0.1520(2) 0.5944(2) 0.02904(8)
H18 H 0.14670 0.65910 0.02820
C18 C 0.1953(2) 0.5538(2) 0.06393(9)
N6 N 0.24064(19) 0.62374(18) 0.08750(7)
C19 C 0.2870(2) 0.5933(2) 0.12126(9)
C20 C 0.2895(3) 0.4925(3) 0.13251(11)
H19 H 0.32330 0.47280 0.15600
C21 C 0.2402(3) 0.4232(3) 0.10761(12)
H20 H 0.23940 0.35560 0.11460
C22 C 0.1922(3) 0.4520(2) 0.07277(11)
H21 H 0.15900 0.40540 0.05580
N7 N 0.3354(2) 0.67188(18) 0.14367(7)
H22 H 0.34190 0.72880 0.13280
C23 C 0.3725(3) 0.6651(2) 0.18097(9)
O6 O 0.3677(3) 0.5893(2) 0.20019(7)
C24 C 0.4239(3) 0.7574(2) 0.19917(9)
N8 N 0.4300(2) 0.83982(19) 0.17837(7)
C25 C 0.4767(3) 0.9210(2) 0.19558(9)
C26 C 0.5171(3) 0.9227(3) 0.23404(10)
H23 H 0.54830 0.98020 0.24530
C27 C 0.5089(4) 0.8365(3) 0.25459(11)
H24 H 0.53510 0.83510 0.28020
C28 C 0.4623(4) 0.7524(3) 0.23755(10)
H25 H 0.45640 0.69370 0.25120
C29 C 0.4848(3) 1.0159(3) 0.17329(9)
O7 O 0.5313(3) 1.0880(2) 0.18869(8)
N9 N 0.4388(2) 1.01500(19) 0.13673(7)
H26 H 0.40990 0.95990 0.12820
C30 C 0.4349(2) 1.0970(2) 0.11177(9)
N10 N 0.41382(18) 1.07057(17) 0.07557(7)
C31 C 0.4063(2) 1.1442(2) 0.04998(9)
C32 C 0.4188(3) 1.2461(2) 0.05875(11)
H27 H 0.41210 1.29560 0.04020
C33 C 0.4420(3) 1.2699(3) 0.09672(12)
H28 H 0.45230 1.33700 0.10390
C34 C 0.4499(3) 1.1964(2) 0.12375(11)
H29 H 0.46480 1.21230 0.14920
N11 N 0.38543(19) 1.10800(19) 0.01286(7)
H30 H 0.38780 1.04350 0.01050
C35 C 0.3621(2) 1.1605(2) -0.01977(9)
O8 O 0.35407(19) 1.25250(18) -0.02223(8)
C36 C 0.3447(2) 1.0943(3) -0.05414(9)
N12 N 0.34528(18) 0.9948(2) -0.04869(7)
C37 C 0.3275(2) 0.9345(3) -0.07909(8)
C38 C 0.3102(3) 0.9706(4) -0.1159(1)
H31 H 0.29900 0.92670 -0.13630
C39 C 0.3101(3) 1.0743(4) -0.12110(11)
H32 H 0.29920 1.10120 -0.14530
C40 C 0.3265(3) 1.1375(3) -0.09003(11)
H33 H 0.32530 1.20720 -0.09300
C41 C 0.3256(2) 0.8234(3) -0.07184(8)
O9 O 0.30257(19) 0.7610(2) -0.09685(6)
N13 N 0.35126(19) 0.8017(2) -0.03437(7)
C42 C 0.3648(2) 0.7070(2) -0.01776(8)
N14 N 0.40977(18) 0.71466(18) 0.01914(6)
C43 C 0.4347(2) 0.6304(2) 0.04037(8)
C44 C 0.4072(2) 0.5365(2) 0.02553(9)
H34 H 0.42000 0.47890 0.04030
C45 C 0.3602(2) 0.5292(3) -0.01160(9)
H35 H 0.34200 0.46600 -0.02170
C46 C 0.3403(2) 0.6133(2) -0.03357(8)
H36 H 0.31080 0.60760 -0.05870
N15 N 0.4868(2) 0.65287(18) 0.07554(7)
H37 H 0.48680 0.71480 0.08270
C47 C 0.5386(2) 0.5852(2) 0.10011(8)
O10 O 0.5325(2) 0.49514(17) 0.09703(7)
O11 O 0.59708(19) 0.63700(16) 0.12739(6)
C48 C 0.6699(3) 0.5826(3) 0.15552(9)
C49 C 0.7222(4) 0.6699(3) 0.17782(11)
H38 H 0.75620 0.71070 0.16160
H39 H 0.77060 0.64420 0.19820
H40 H 0.67310 0.71020 0.18780
C50 C 0.7426(4) 0.5234(4) 0.13625(13)
H41 H 0.77500 0.56790 0.12080
H42 H 0.70660 0.47200 0.12080
H43 H 0.79260 0.49260 0.15490
C51 C 0.6144(4) 0.5179(4) 0.18010(12)
H44 H 0.56900 0.55930 0.19150
H45 H 0.66210 0.48660 0.19940
H46 H 0.57690 0.46670 0.16500
O12 O 0.43275(16) 0.80583(14) 0.03382(5)
O13 O 0.33483(17) 0.84736(15) 0.09399(5)
H47 H 0.2687(14) 0.859(3) 0.0819(8)
H48 H 0.372(2) 0.836(3) 0.0744(8)
O14? O 0.914(2) 0.7305(18) 0.0889(10)
O15 O 1.0410(3) 0.6350(3) 0.14898(10)
O16 O 0.966(2) 0.7097(8) 0.0824(3)
O17? O 0.933(3) 0.7440(17) 0.102(1)
O18 O 1.1284(3) 0.8006(3) 0.14180(9)
O19? O 0.9406(4) 0.8674(6) 0.1563(2)
O20 O 0.8169(11) 0.0699(11) 0.2137(4)
O21? O 0.9949(18) 0.7558(18) 0.1442(7)
O22 O 0.9969(5) 0.8566(5) 0.13289(18)
O23? O 0.8263(12) 0.2538(12) 0.2168(5)
O24? O 0.983(2) -0.044(2) 0.2815(7)
O25? O 0.881(2) 0.097(2) 0.2399(9)
O26? O 0.7916(18) -0.0706(16) 0.2389(6)
O27? O 0.883(4) -0.101(3) 0.2162(13)
O28? O 0.870(2) -0.046(2) 0.2905(9)
O29? O 0.1608(11) 0.7242(11) 0.2431(4)
O30? O 0.837(3) 0.276(2) 0.1905(9)
O31? O 1.0339(9) 0.7372(9) 0.1182(3)
O32? O 1.0687(12) -0.1314(11) 0.3033(4)
O33 O 0.7557(12) 0.2461(11) 0.1943(4)
O34? O 0.8590(17) -0.0729(17) 0.2580(6)
O35? O 0.8518(19) 0.006(2) 0.2540(7)
O36? O 1.0592(8) 0.8422(7) 0.1449(2)
O37? O 0.7918(13) 0.1732(14) 0.2241(5)
O38? O 1.0129(18) 0.808(2) 0.1126(7)
#END
