
###########################################################################
#
#                 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_CIMVAW
_audit_creation_date 2008-01-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CIMVAW
_database_code_depnum_ccdc_archive 'CCDC 645200'
_chemical_formula_sum 'C111 H126.1 N19 O19'
_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 15.4753(5)
_cell_length_b 17.2696(2)
_cell_length_c 22.8860(4)
_cell_angle_alpha 66.493(10)
_cell_angle_beta 71.498(10)
_cell_angle_gamma 85.494(10)
_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 -0.2646(5) 1.0558(5) 0.2861(4)
H1 H -0.27640 1.09490 0.30770
H2 H -0.26790 0.99920 0.31910
H3 H -0.30930 1.06040 0.26400
C2 C -0.0966(5) 1.0789(4) 0.2667(4)
H4 H -0.03770 1.09150 0.23310
H5 H -0.09690 1.02500 0.30220
H6 H -0.10930 1.12190 0.28450
C3 C -0.1704(4) 1.0760(4) 0.2350(3)
H7 H -0.17070 1.13300 0.20120
C4 C -0.1452(4) 1.0179(3) 0.1988(3)
H8 H -0.19060 1.01750 0.17790
H9 H -0.08650 1.03630 0.16420
O1 O -0.1410(3) 0.9349(2) 0.24814(19)
C5 C -0.1233(4) 0.8689(3) 0.2292(3)
C6 C -0.1078(4) 0.8738(3) 0.1658(3)
H10 H -0.11050 0.92480 0.13110
C7 C -0.0875(4) 0.7988(3) 0.1546(3)
N1 N -0.0862(3) 0.7229(3) 0.2031(2)
C8 C -0.1064(3) 0.7170(3) 0.2666(3)
C9 C -0.1214(3) 0.7903(3) 0.2822(3)
C10 C -0.1336(4) 0.7833(4) 0.3474(3)
H11 H -0.14140 0.83140 0.35700
C11 C -0.1339(4) 0.7061(4) 0.3970(3)
H12 H -0.13950 0.70210 0.43980
C12 C -0.1259(4) 0.6339(4) 0.3844(3)
H13 H -0.12910 0.58150 0.41930
C13 C -0.1133(4) 0.6383(3) 0.3211(3)
N2 N -0.1145(3) 0.5571(3) 0.3142(3)
O2 O -0.1201(4) 0.4926(3) 0.3636(2)
O3 O -0.1098(4) 0.5556(3) 0.2608(3)
C14 C -0.0620(4) 0.8033(3) 0.0849(3)
O4 O -0.0766(3) 0.8656(2) 0.0394(2)
N3 N -0.0236(3) 0.7325(3) 0.0778(2)
H14 H -0.01590 0.69390 0.11340
C15 C 0.0050(4) 0.7140(3) 0.0208(3)
C16 C -0.0029(4) 0.7654(4) -0.0406(3)
H15 H -0.02810 0.81770 -0.04640
C17 C 0.0260(4) 0.7407(4) -0.0945(3)
H16 H 0.01900 0.77650 -0.13550
C18 C 0.0647(4) 0.6646(3) -0.0882(3)
H17 H 0.08480 0.64910 -0.12470
C19 C 0.0734(3) 0.6104(3) -0.0256(3)
C20 C 0.0440(3) 0.6332(3) 0.0291(3)
N4 N 0.0482(3) 0.5820(3) 0.0920(2)
C21 C 0.0793(3) 0.5069(3) 0.0996(3)
C22 C 0.1118(3) 0.4769(3) 0.0489(3)
H18 H 0.13370 0.42300 0.05800
C23 C 0.1112(3) 0.5279(3) -0.0151(3)
O5 O 0.1409(3) 0.5093(2) -0.0693(2)
C24 C 0.1858(4) 0.4312(3) -0.0631(3)
H19 H 0.14770 0.38420 -0.02550
H20 H 0.24330 0.43360 -0.05510
C25 C 0.2023(6) 0.4190(4) -0.1271(3)
H21 H 0.14220 0.41160 -0.13060
C26 C 0.2487(6) 0.3342(4) -0.1183(4)
H22 H 0.21180 0.28990 -0.07850
H23 H 0.30780 0.33860 -0.11420
H24 H 0.25520 0.32140 -0.15660
C27 C 0.2510(6) 0.4882(5) -0.1880(4)
H25 H 0.25560 0.47530 -0.22590
H26 H 0.31100 0.49650 -0.18700
H27 H 0.21860 0.53880 -0.19150
C28 C 0.0830(4) 0.4477(4) 0.1680(3)
O6 O 0.0894(3) 0.3723(2) 0.18292(19)
N5 N 0.0803(3) 0.4884(3) 0.2088(2)
H28 H 0.07220 0.54180 0.19300
C29 C 0.0892(3) 0.4536(3) 0.2734(3)
N6 N 0.0910(3) 0.5132(3) 0.2970(2)
C30 C 0.0981(4) 0.4876(3) 0.3589(3)
C31 C 0.1046(4) 0.4033(4) 0.3993(3)
H29 H 0.10870 0.38730 0.44220
C32 C 0.1045(4) 0.3458(4) 0.3725(3)
H30 H 0.10970 0.28910 0.39780
C33 C 0.0972(4) 0.3680(3) 0.3095(3)
H31 H 0.09760 0.32790 0.29190
N7 N 0.0988(3) 0.5565(3) 0.3775(2)
H32 H 0.09220 0.60500 0.34840
C34 C 0.1079(4) 0.5584(4) 0.4329(3)
O7 O 0.1158(3) 0.4976(2) 0.4806(2)
C35 C 0.1084(3) 0.6476(3) 0.4302(3)
N8 N 0.1044(3) 0.7095(3) 0.3721(2)
C36 C 0.1013(4) 0.7884(3) 0.3693(3)
C37 C 0.1048(4) 0.8103(3) 0.4206(3)
C38 C 0.1129(4) 0.7450(4) 0.4779(3)
C39 C 0.1130(4) 0.6619(3) 0.4843(3)
H33 H 0.11600 0.61750 0.52340
O8 O 0.1192(3) 0.7696(2) 0.5258(2)
C40 C 0.1335(4) 0.7070(3) 0.5868(3)
H34 H 0.18670 0.67580 0.57550
H35 H 0.08100 0.66720 0.61230
C41 C 0.1469(4) 0.7512(4) 0.6273(3)
H36 H 0.09430 0.78570 0.63450
C42 C 0.1481(5) 0.6856(4) 0.6971(3)
H37 H 0.15600 0.71460 0.72330
H38 H 0.19750 0.64930 0.69150
H39 H 0.09140 0.65230 0.71960
C43 C 0.2329(5) 0.8106(4) 0.5925(3)
H40 H 0.23730 0.83830 0.62050
H41 H 0.22960 0.85220 0.55040
H42 H 0.28570 0.77840 0.58490
C44 C 0.0968(4) 0.8561(4) 0.3044(3)
O9 O 0.0784(3) 0.9284(3) 0.2999(2)
N9 N 0.1126(3) 0.8291(3) 0.2540(2)
H43 H 0.12030 0.77590 0.26510
C45 C 0.1181(4) 0.8748(4) 0.1868(3)
N10 N 0.1420(3) 0.8254(3) 0.1515(2)
C46 C 0.1477(4) 0.8624(3) 0.0860(3)
C47 C 0.1277(4) 0.9455(4) 0.0554(3)
H44 H 0.12890 0.96820 0.01090
C48 C 0.1061(4) 0.9932(4) 0.0933(3)
H45 H 0.09360 1.04960 0.07360
C49 C 0.1024(4) 0.9594(3) 0.1602(3)
H46 H 0.09000 0.99200 0.18560
N11 N 0.1796(3) 0.8082(3) 0.0524(2)
H47 H 0.18550 0.75660 0.07690
C50 C 0.2022(4) 0.8283(4) -0.0149(3)
O10 O 0.1868(3) 0.8961(2) -0.05586(19)
C51 C 0.2484(4) 0.7615(3) -0.0381(3)
N12 N 0.2572(3) 0.6858(3) 0.0087(2)
C52 C 0.2987(3) 0.6284(3) -0.0161(3)
C53 C 0.3313(4) 0.6419(3) -0.0826(3)
H48 H 0.35990 0.59960 -0.09600
C54 C 0.3208(4) 0.7197(3) -0.1295(3)
C55 C 0.2779(4) 0.7810(3) -0.1061(3)
H49 H 0.26930 0.83410 -0.13600
O11 O 0.3475(3) 0.7437(2) -0.19687(19)
C56 C 0.3881(5) 0.6818(4) -0.2234(3)
H50 H 0.34950 0.63010 -0.20060
H51 H 0.44730 0.66870 -0.21680
C57 C 0.3984(4) 0.7188(4) -0.2972(3)
H52 H 0.33830 0.73600 -0.30200
C58 C 0.4633(5) 0.7967(4) -0.3356(3)
H53 H 0.44200 0.83810 -0.31690
H54 H 0.46590 0.81980 -0.38190
H55 H 0.52310 0.78150 -0.33220
C59 C 0.4279(6) 0.6512(5) -0.3256(4)
H56 H 0.38490 0.60330 -0.30050
H57 H 0.48720 0.63390 -0.32230
H58 H 0.43010 0.67380 -0.37180
C60 C 0.3128(3) 0.5429(4) 0.0350(3)
O12 O 0.3399(3) 0.4851(2) 0.01579(18)
N13 N 0.2934(3) 0.5362(3) 0.0982(2)
H59 H 0.27000 0.57910 0.10630
C61 C 0.3070(4) 0.4671(3) 0.1525(3)
N14 N 0.3102(3) 0.4868(3) 0.2028(2)
C62 C 0.3222(3) 0.4251(3) 0.2567(3)
C63 C 0.3300(4) 0.3415(4) 0.2644(3)
H60 H 0.33800 0.29980 0.30310
C64 C 0.3256(4) 0.3225(4) 0.2127(3)
H61 H 0.33060 0.26690 0.21610
C65 C 0.3135(4) 0.3852(4) 0.1554(3)
H62 H 0.31000 0.37290 0.12020
N15 N 0.3280(3) 0.4554(3) 0.3033(2)
H63 H 0.33120 0.50960 0.28920
C66 C 0.3294(4) 0.4140(4) 0.3674(3)
O13 O 0.3256(3) 0.3369(3) 0.3977(2)
C67 C 0.3357(4) 0.4730(4) 0.4002(3)
N16 N 0.3352(3) 0.5550(3) 0.3625(2)
C68 C 0.3385(4) 0.6115(4) 0.3909(3)
C69 C 0.3422(4) 0.5840(4) 0.4565(3)
C70 C 0.3431(4) 0.4963(4) 0.4945(3)
C71 C 0.3406(4) 0.4402(4) 0.4654(3)
H64 H 0.34210 0.38230 0.48880
O14 O 0.3464(3) 0.4734(3) 0.5571(2)
C72 C 0.3631(4) 0.3878(4) 0.5930(3)
H65 H 0.42280 0.37420 0.57010
H66 H 0.31760 0.35000 0.59560
C73 C 0.3586(5) 0.3769(5) 0.6644(3)
H67 H 0.29640 0.38700 0.68760
C74 C 0.4236(5) 0.4392(6) 0.6620(4)
H68 H 0.41800 0.43200 0.70690
H69 H 0.40920 0.49570 0.63780
H70 H 0.48490 0.42960 0.64000
C75 C 0.3784(6) 0.2861(5) 0.7021(4)
H71 H 0.37520 0.27800 0.74670
H72 H 0.43840 0.27470 0.67910
H73 H 0.33420 0.24830 0.70420
C76 C 0.3477(4) 0.6467(5) 0.4824(3)
H74 H 0.35110 0.63080 0.52550
C77 C 0.3476(4) 0.7298(4) 0.4420(4)
H75 H 0.34900 0.77040 0.45890
C78 C 0.3456(4) 0.7569(4) 0.3754(3)
H76 H 0.34630 0.81430 0.34910
C79 C 0.3426(4) 0.6981(4) 0.3501(3)
N17 N 0.3492(3) 0.7179(3) 0.2825(2)
H77 H 0.35400 0.67510 0.27160
C80 C 0.3491(4) 0.7928(4) 0.2329(3)
O15 O 0.3302(3) 0.8600(3) 0.2392(2)
C81 C 0.3783(4) 0.7885(3) 0.1649(3)
N18 N 0.4115(3) 0.7166(3) 0.1632(2)
C82 C 0.4438(4) 0.7108(3) 0.1023(3)
C83 C 0.4348(4) 0.7770(3) 0.0427(3)
C84 C 0.3972(4) 0.8530(4) 0.0475(3)
C85 C 0.3703(4) 0.8585(4) 0.1079(3)
H78 H 0.34660 0.90790 0.11200
O16 O 0.3932(3) 0.9137(2) -0.0114(2)
C86 C 0.3711(5) 0.9974(4) -0.0149(3)
H79 H 0.41670 1.02100 -0.00490
H80 H 0.31220 0.99560 0.01760
C87 C 0.3687(9) 1.0503(5) -0.0836(5)
H81 H 0.30810 1.03080 -0.07880
C88 C 0.3469(9) 1.1394(6) -0.0893(5)
H82 H 0.34180 1.17270 -0.13300
H83 H 0.39480 1.16400 -0.08280
H84 H 0.29020 1.13820 -0.05580
C89 C 0.4109(16) 1.0415(7) -0.1354(7)
H85 H 0.38980 1.07950 -0.17140
H86 H 0.40130 0.98430 -0.12960
H87 H 0.47480 1.05370 -0.14590
C90 C 0.4656(4) 0.7672(4) -0.0181(4)
H88 H 0.45950 0.81110 -0.05650
C91 C 0.5042(4) 0.6957(4) -0.0230(3)
H89 H 0.52320 0.69020 -0.06400
C92 C 0.5148(4) 0.6301(4) 0.0348(4)
H90 H 0.54160 0.58100 0.03200
C93 C 0.4863(4) 0.6377(3) 0.0951(3)
N19 N 0.5064(3) 0.5682(3) 0.1518(3)
O17 O 0.5206(3) 0.4989(3) 0.1471(2)
O18 O 0.5105(3) 0.5810(3) 0.1991(3)
C94 C 0.3070(7) 0.1429(8) 0.0877(7)
H91 H 0.34800 0.14240 0.04810
C95 C 0.3030(7) 0.0786(6) 0.1471(7)
H92 H 0.34150 0.03420 0.14840
C96 C 0.2425(7) 0.0794(5) 0.2045(6)
H93 H 0.23860 0.03390 0.24480
C97 C 0.1868(5) 0.1451(5) 0.2053(5)
C98 C 0.1924(6) 0.2107(5) 0.1421(6)
H94 H 0.15490 0.25590 0.13990
C99 C 0.2513(7) 0.2081(6) 0.0858(5)
H95 H 0.25410 0.25150 0.04470
C100 C 0.1223(7) 0.1453(8) 0.2693(6)
H96 H 0.07170 0.17850 0.26040
H97 H 0.15310 0.16910 0.28910
H98 H 0.10050 0.08830 0.29960
O19 O 0.2014(4) 0.6580(3) 0.1714(2)
C101 C 0.1295(13) 0.0888(12) 0.5150(9)
H99 H 0.11330 0.14050 0.52120
H100 H 0.14910 0.05040 0.55170
H101 H 0.07750 0.06380 0.51350
C102 C 0.2094(13) 0.1083(12) 0.4472(9)
H102 H 0.19020 0.15090 0.41140
H103 H 0.26150 0.13280 0.45000
C103 C 0.2402(11) 0.0362(11) 0.4279(8)
H104 H 0.18970 0.01190 0.42310
H105 H 0.26050 -0.00710 0.46280
C104 C 0.3217(10) 0.0667(10) 0.3589(7)
H106 H 0.29910 0.10210 0.32230
H107 H 0.36800 0.09950 0.36090
C105 C 0.3607(15) -0.0073(12) 0.3476(9)
H108 H 0.31520 -0.03800 0.34290
H109 H 0.37910 -0.04450 0.38590
C106 C 0.4417(10) 0.0187(9) 0.2855(7)
H110 H 0.49420 0.02850 0.29660
H111 H 0.45450 -0.02790 0.27110
C107 C 0.4314(10) 0.0961(10) 0.2279(7)
H112 H 0.48340 0.10450 0.18900
H113 H 0.42730 0.14440 0.23930
H114 H 0.37700 0.08900 0.21860
C108? C 0.4693(10) 1.0006(10) 0.4950(7)
C109? C 0.6191(15) 0.8250(13) 0.4521(13)
C110? C 0.5346(12) 0.8813(11) 0.4566(10)
C111? C 0.5531(14) 0.9483(10) 0.4805(10)
C112? C 0.5894(17) 0.8201(13) 0.4371(12)
C113? C 0.6004(12) 0.8843(12) 0.4683(10)
C114? C 0.5151(13) 0.9374(12) 0.4747(10)
#END
