
###########################################################################
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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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#
#  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
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#  generating routine backup copies on your local computer system.
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#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
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data_CSD_CIF_YIMCUT
_audit_creation_date 2008-02-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YIMCUT
_database_code_depnum_ccdc_archive 'CCDC 644895'
_chemical_formula_sum 'C72.75 H92 N16 O18.25'
_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 19.609(1)
_cell_length_b 19.900(1)
_cell_length_c 22.592(1)
_cell_angle_alpha 96.141(4)
_cell_angle_beta 114.233(3)
_cell_angle_gamma 104.144(4)
_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
O1 O 0.73396(14) 0.05739(12) 0.69439(12)
O2 O 0.71551(14) 0.10410(12) 0.89832(12)
O3 O 0.07839(13) 0.67249(12) 0.69479(12)
O4 O 0.23402(14) 0.50691(13) 0.45503(13)
N1 N 0.18913(15) -0.31121(13) 0.61457(13)
N2 N 0.29249(15) 0.85129(13) 0.74841(13)
O5 O 0.47810(14) 1.04691(13) 0.81335(14)
O6 O 0.40443(17) 0.92297(15) 0.48386(15)
N3 N 0.56512(16) -0.14275(14) 0.63529(14)
O7 O 0.22831(14) -0.08615(12) 0.61020(12)
N4 N 0.38756(15) 0.94100(13) 0.74491(14)
H1 H 0.37020 0.91500 0.70560
O8 O 0.08966(15) -0.53229(13) 0.59042(14)
N5 N 0.21743(16) -0.19966(13) 0.59640(14)
H2 H 0.25080 -0.18650 0.63800
O9 O 0.39206(16) -0.65638(14) 0.65125(15)
N6 N 0.55323(16) -0.09907(14) 0.84265(14)
N7 N 0.31313(16) 0.54205(14) 0.63032(14)
O10 O 0.59217(17) -0.15211(14) 0.48978(14)
O11 O 0.10749(15) 0.75771(14) 0.78569(15)
O12 O 0.18148(15) 0.32930(13) 0.58970(13)
N8 N 0.39517(17) -0.24817(15) 0.90635(14)
O13 O 0.80929(14) -0.31560(15) 0.81932(13)
N9 N 0.33941(16) 0.72864(15) 0.53397(14)
C1 C 0.31407(19) 0.50894(17) 0.68084(17)
N10 N 0.37545(16) -0.58106(15) 0.51317(17)
N11 N 0.30329(16) 0.61108(15) 0.53390(14)
H3 H 0.32740 0.62760 0.57650
N12 N 0.16418(16) -0.41636(13) 0.64496(14)
H4 H 0.19530 -0.39020 0.68450
N13 N 0.49356(17) -0.15020(15) 0.92148(15)
H5 H 0.48420 -0.17060 0.88220
N14 N 0.40294(16) 0.55400(15) 0.86480(15)
N15 N 0.46214(16) -0.35578(15) 0.48067(14)
N16 N 0.52314(17) -0.23606(14) 0.52328(15)
H6 H 0.51510 -0.24370 0.55700
N17 N 0.18678(17) -0.44786(15) 0.76372(17)
N18 N 0.37783(16) 0.84880(15) 0.54739(15)
H7 H 0.38030 0.84930 0.58630
O14 O 0.57326(16) -0.05005(15) 1.00498(14)
C2 C 0.3588(2) 0.54798(17) 0.74762(18)
O15 O 0.16819(17) -0.15434(13) 0.50448(13)
N19 N 0.56715(17) -0.46463(15) 0.72344(14)
N20 N 0.19347(16) 0.75610(13) 0.74073(14)
H8 H 0.20000 0.73050 0.71160
N21 N 0.44900(16) -0.54422(14) 0.64702(15)
H9 H 0.44540 -0.51510 0.62120
O16 O 0.25486(15) 0.34563(15) 0.81786(15)
N22 N 0.43095(16) 0.96161(15) 0.64891(16)
C3 C 0.58956(19) -0.09703(17) 0.69573(17)
C4 C 0.26890(19) 0.43554(18) 0.66666(19)
O17 O 0.44512(18) 0.53646(16) 1.02775(14)
N23 N 0.8103(2) 0.91410(17) 0.84309(18)
O18 O 0.31820(17) -0.55536(15) 0.34900(15)
C5 C 0.4941(2) -0.19078(17) 0.71672(17)
H10 H 0.47820 -0.19660 0.75130
H11 H 0.51490 -0.22810 0.70940
H12 H 0.44940 -0.19300 0.67620
N24 N 0.68911(17) -0.38637(16) 0.78595(15)
H13 H 0.68520 -0.37890 0.74800
C6 C 0.5567(2) -0.11948(17) 0.73762(17)
C7 C 0.18483(19) -0.27296(17) 0.56812(17)
N25 N 0.40142(16) -0.47675(14) 0.44936(15)
H14 H 0.42240 -0.47400 0.49160
C8 C 0.2541(2) 0.81967(17) 0.77988(18)
N26 N 0.77184(19) 0.91114(17) 0.9286(2)
H15 H 0.74440 0.88530 0.94420
C9 C 0.35191(19) 0.91251(16) 0.78232(17)
N27 N 0.49466(19) 0.62959(18) 0.99033(16)
H16 H 0.49610 0.64060 0.95500
C10 C 0.27008(19) 0.50325(18) 0.56772(18)
C11 C 0.5802(2) -0.05725(19) 0.90159(18)
C12 C 0.6353(2) 0.01234(18) 0.92553(18)
H17 H 0.65150 0.03940 0.96790
C13 C 0.1284(2) -0.48576(18) 0.6414(2)
C14 C 0.6718(2) 0.01615(18) 0.77795(18)
H18 H 0.70890 0.06100 0.79060
C15 C 0.6544(2) -0.05358(18) 0.61240(19)
H19 H 0.67360 -0.04120 0.58230
C16 C 0.64788(19) -0.02839(17) 0.71651(17)
C17 C 0.35753(19) 0.51554(18) 0.79933(19)
C18 C 0.64115(19) -0.00569(17) 0.82019(17)
C19 C 0.5972(2) -0.12061(18) 0.59753(18)
C20 C 0.58283(19) -0.07416(17) 0.80050(17)
C21 C 0.15670(19) -0.38255(17) 0.59283(18)
N28 N 0.29205(18) -0.34887(16) 0.87821(16)
H20 H 0.28620 -0.34840 0.83840
C22 C 0.6635(2) 0.03752(18) 0.88403(19)
C23 C 0.4095(2) 0.62518(17) 0.76419(19)
H21 H 0.43630 0.64340 0.81170
H22 H 0.37670 0.65310 0.74380
H23 H 0.44770 0.62770 0.74750
C24 C 0.1183(2) -0.41776(18) 0.52569(18)
H24 H 0.09580 -0.46710 0.51220
C25 C 0.5709(2) -0.17021(19) 0.5313(2)
N29 N 0.58590(19) 0.7410(2) 1.04285(17)
C26 C 0.3093(2) 0.44242(19) 0.7832(2)
C27 C 0.4500(2) -0.1883(2) 0.94940(19)
C28 C 0.3737(2) 0.94437(19) 0.84756(18)
H25 H 0.41410 0.98750 0.86960
N30 N 0.7742(2) 0.94642(17) 1.0495(2)
C29 C 0.4653(2) 1.01503(18) 0.7038(2)
C30 C 0.4716(2) -0.2842(2) 0.4045(2)
H26 H 0.48900 -0.23960 0.39710
C31 C -0.0030(2) 0.63636(19) 0.6821(2)
C32 C 0.3061(2) 0.6618(2) 0.49645(18)
C33 C 0.26807(19) 0.53929(19) 0.51317(19)
C34 C 0.6804(2) -0.00803(18) 0.67202(19)
O19 O 0.9323(2) 0.95996(16) 0.71755(15)
C35 C 0.4076(2) 0.9133(2) 0.5372(2)
C36 C 0.2014(2) -0.14704(19) 0.56427(19)
C37 C 0.4454(2) 1.00319(18) 0.76020(19)
C38 C 0.1392(2) -0.49955(19) 0.7085(2)
C39 C 0.3433(2) 0.7811(2) 0.50264(19)
C40 C 0.5025(2) -0.51604(18) 0.71426(19)
C41 C 0.4223(2) -0.4137(2) 0.4292(2)
N31 N 0.8576(2) 0.92517(19) 0.7672(2)
H27 H 0.88880 0.96500 0.79510
C42 C 0.7762(2) 0.07923(19) 0.65736(19)
H28 H 0.74030 0.08330 0.61400
H29 H 0.80080 0.04430 0.65060
C43 C 0.1244(2) 0.73149(19) 0.7452(2)
C44 C 0.2758(2) 0.6461(2) 0.42756(19)
H30 H 0.25140 0.59920 0.40260
C45 C 0.3161(2) 0.7712(2) 0.4342(2)
H31 H 0.31980 0.80940 0.41400
C46 C 0.2254(2) 0.43089(19) 0.5499(2)
H32 H 0.19730 0.40640 0.50530
C47 C 0.3053(2) 0.4132(2) 0.8378(2)
C48 C 0.2723(2) 0.84713(19) 0.84539(18)
H33 H 0.24420 0.82390 0.86600
C49 C 0.4848(2) -0.29373(19) 0.46652(18)
C50 C 0.3984(2) 0.5222(2) 0.91105(19)
C51 C 0.2239(2) 0.39725(19) 0.5987(2)
O20 O 0.8632(2) 1.01885(15) 0.95282(16)
C52 C 0.4479(2) 0.5628(2) 0.9818(2)
C53 C 0.8034(2) 0.2168(2) 0.9709(2)
H34 H 0.77390 0.24240 0.94040
C54 C 0.1484(2) -0.30283(18) 0.50043(18)
H35 H 0.14620 -0.27480 0.46970
O21 O 0.8308(2) 0.85638(19) 0.66847(17)
C55 C 0.7469(2) 0.14750(18) 0.96509(19)
H36 H 0.77390 0.12330 0.99790
H37 H 0.70450 0.15590 0.97310
C56 C 0.5167(2) 1.08045(19) 0.7095(2)
H38 H 0.54060 1.11620 0.74840
C57 C 0.2661(2) 0.40377(19) 0.7179(2)
H39 H 0.23510 0.35660 0.70810
C58 C 0.2831(2) 0.7014(2) 0.39768(19)
H40 H 0.26540 0.69210 0.35170
C59 C 0.4035(2) -0.4105(2) 0.3642(2)
H41 H 0.37400 -0.45110 0.32940
C60 C 0.3331(2) 0.9098(2) 0.87877(18)
H42 H 0.34730 0.92920 0.92310
C61 C 0.4628(2) -0.1670(2) 1.0145(2)
H43 H 0.50090 -0.12460 1.04290
C62 C 0.3500(2) 0.4521(2) 0.9012(2)
H44 H 0.34900 0.43360 0.93700
C63 C 0.5493(2) -0.0844(2) 0.9486(2)
C64 C 0.1152(2) -0.37647(19) 0.48018(19)
H45 H 0.09040 -0.39830 0.43490
O22 O 0.7312(2) 0.93216(19) 1.1864(2)
N32 N 0.6768(2) 0.8530(2) 1.08532(18)
H46 H 0.67480 0.84880 1.04630
O23 O 0.2467(2) -0.41364(17) 0.93780(17)
C65 C 0.3407(2) -0.5989(2) 0.4464(2)
C66 C 0.6233(2) -0.4348(2) 0.78465(19)
C67 C 0.3501(2) -0.2892(2) 0.9286(2)
C68 C 0.7759(3) 0.9664(2) 1.1100(3)
C69 C 0.8932(2) -0.2802(2) 0.8661(2)
C70 C 0.4918(2) -0.5374(2) 0.7663(2)
H47 H 0.44710 -0.57380 0.75890
C71 C 0.0954(2) -0.5661(2) 0.7085(3)
H48 H 0.06370 -0.60100 0.66910
C72 C 0.4457(2) 0.9725(2) 0.5968(2)
C73 C 0.8381(2) 0.1503(2) 0.69634(18)
H49 H 0.81160 0.18420 0.70260
C74 C 0.4954(2) 1.0376(2) 0.5987(2)
H50 H 0.50400 1.04470 0.56200
C75 C 0.2496(2) 0.0057(2) 0.5504(2)
H51 H 0.22810 -0.02790 0.50840
H52 H 0.30490 0.01240 0.57480
H53 H 0.24210 0.05050 0.54250
C76 C 0.2084(2) -0.02204(18) 0.58987(19)
C77 C 0.1902(2) -0.4617(2) 0.8212(2)
C78 C 0.4024(2) -0.61238(19) 0.6183(2)
C79 C 0.6167(2) -0.4526(2) 0.8406(2)
H54 H 0.65670 -0.43070 0.88360
C80 C 0.5409(2) 0.6828(2) 1.0497(2)
C81 C -0.0316(2) 0.5778(2) 0.6199(2)
H55 H -0.03090 0.59900 0.58380
H56 H -0.08450 0.54870 0.60760
H57 H 0.00240 0.54880 0.62910
C82 C 0.2447(3) -0.4063(2) 0.8842(3)
C83 C 0.7601(2) 0.8812(2) 0.8644(2)
O24 O 0.77302(18) -0.3488(2) 0.89694(16)
C84 C 0.3513(2) -0.5421(2) 0.4090(2)
C85 C 0.3647(2) -0.63206(19) 0.5452(2)
C86 C 0.8230(3) 0.9927(2) 1.0347(2)
C87 C 0.3206(2) -0.7036(2) 0.5120(3)
H58 H 0.31570 -0.73850 0.53570
C88 C 0.5312(3) 1.0907(2) 0.6564(3)
H59 H 0.56550 1.13380 0.65920
C89 C 0.5495(3) -0.5030(2) 0.8298(2)
H60 H 0.54240 -0.51460 0.86620
C90 C 0.2945(2) -0.6688(2) 0.4103(2)
H61 H 0.27050 -0.67980 0.36390
C91 C 0.8210(3) 0.9755(2) 0.9683(2)
C92 C 0.4299(2) -0.3459(2) 0.3525(2)
H62 H 0.42000 -0.34250 0.30920
C93 C 0.4161(3) -0.2119(3) 1.0351(2)
H63 H 0.42310 -0.20010 1.07860
C94 C 0.6304(3) 0.7951(3) 1.0966(2)
C95 C 0.8249(3) 1.0318(2) 1.1540(2)
H64 H 0.82430 1.04410 1.19460
C96 C 0.7407(3) 0.8235(2) 0.7412(2)
H65 H 0.73360 0.80490 0.69880
C97 C 0.8019(3) 0.8855(2) 0.7824(2)
C98 C -0.0035(3) 0.6068(2) 0.7400(2)
H66 H 0.01490 0.64530 0.77790
H67 H 0.03040 0.57780 0.75050
H68 H -0.05630 0.57850 0.72870
C99 C 0.1216(3) 0.2915(2) 0.5239(2)
H69 H 0.14520 0.28130 0.49510
H70 H 0.08760 0.31950 0.50450
C100 C 0.2849(3) -0.7205(2) 0.4435(3)
H71 H 0.25440 -0.76720 0.41990
C101 C 0.7254(3) 0.9162(3) 1.1316(3)
C102 C 0.3590(2) -0.2740(2) 0.9922(2)
H72 H 0.32770 -0.30460 1.00620
C103 C 0.1197(2) -0.0402(2) 0.5532(2)
H73 H 0.09990 -0.07200 0.51060
H74 H 0.10630 0.00260 0.54680
H75 H 0.09650 -0.06280 0.57900
C104 C 0.5398(3) 0.6752(3) 1.1088(2)
H76 H 0.50890 0.63330 1.11180
C105 C 0.8813(3) 0.1771(2) 0.6565(2)
H77 H 0.92060 0.22260 0.68130
H78 H 0.84430 0.18200 0.61460
H79 H 0.90630 0.14370 0.64840
C106 C 0.8746(3) 1.0576(2) 1.0777(3)
H80 H 0.90940 1.08730 1.06620
C107 C 0.6987(3) 0.8191(2) 0.8282(3)
H81 H 0.66430 0.79750 0.84430
C108 C 0.6310(3) 0.7933(3) 1.1579(2)
H82 H 0.66060 0.83230 1.19420
C109 C 0.2371(3) 0.3136(3) 0.8658(3)
H83 H 0.21440 0.34180 0.88550
H84 H 0.28450 0.31020 0.90110
C110 C 0.8738(3) 1.0774(2) 1.1370(3)
H85 H 0.90630 1.12170 1.16550
C111 C 0.8388(2) 0.2609(2) 1.0430(2)
H86 H 0.87410 0.30650 1.04800
H87 H 0.86730 0.23610 1.07350
H88 H 0.79720 0.26760 1.05250
C112 C 0.2395(3) 0.0283(2) 0.6567(2)
H89 H 0.21190 0.00830 0.68050
H90 H 0.23170 0.07320 0.65000
H91 H 0.29480 0.03530 0.68200
C113 C 0.8687(3) 0.9087(3) 0.7138(3)
C114 C 0.1005(3) -0.5784(2) 0.7687(3)
H92 H 0.07200 -0.62230 0.77050
C115 C 0.1480(3) -0.5257(2) 0.8266(3)
H93 H 0.15150 -0.53290 0.86760
C116 C 0.9606(4) 0.9534(3) 0.6674(2)
C117 C -0.0509(2) 0.6884(2) 0.6645(2)
H94 H -0.04880 0.70490 0.62670
H95 H -0.02900 0.72830 0.70200
H96 H -0.10470 0.66440 0.65400
C118 C 0.7593(3) -0.3493(2) 0.8407(2)
C119 C 0.9023(2) -0.2215(3) 0.9179(3)
H97 H 0.88220 -0.24100 0.94680
H98 H 0.87350 -0.19100 0.89690
H99 H 0.95720 -0.19430 0.94370
C120 C 0.0752(3) 0.2230(2) 0.5317(3)
H100 H 0.03350 0.19640 0.48720
C121 C 0.8949(3) 0.1463(3) 0.7640(2)
H101 H 0.93210 0.19280 0.78820
H102 H 0.92250 0.11410 0.75900
H103 H 0.86640 0.12940 0.78820
C122 C 0.8670(3) 0.2064(2) 0.9530(2)
H104 H 0.90130 0.25200 0.95680
H105 H 0.84320 0.17860 0.90800
H106 H 0.89700 0.18200 0.98300
C123 C 0.6912(3) 0.7908(3) 0.7663(3)
H107 H 0.65130 0.74820 0.74070
C124 C 0.1226(4) 0.1760(3) 0.5593(3)
H108 H 0.14720 0.16580 0.53190
H109 H 0.08890 0.13240 0.55990
H110 H 0.16250 0.19960 0.60400
C125 C 0.9255(3) -0.2496(3) 0.8219(3)
H111 H 0.90330 -0.21300 0.80660
H112 H 0.91210 -0.28650 0.78430
H113 H 0.98180 -0.22950 0.84650
C126 C 0.5852(3) 0.7303(3) 1.1628(3)
H114 H 0.58590 0.72630 1.20360
C127 C 0.9277(3) -0.3364(3) 0.8934(3)
H115 H 0.90670 -0.35390 0.92240
H116 H 0.98400 -0.31620 0.91800
H117 H 0.91440 -0.37510 0.85720
C128 C 0.0343(3) 0.2401(3) 0.5749(3)
H118 H 0.00340 0.27000 0.55610
H119 H 0.07360 0.26430 0.61960
H120 H 0.00060 0.19650 0.57570
C129 C 1.0316(3) 1.0204(3) 0.6943(3)
H121 H 1.06890 1.02010 0.73800
H122 H 1.01480 1.06160 0.69680
H123 H 1.05590 1.02190 0.66500
C130 C 0.8990(4) 0.9546(3) 0.5997(2)
H124 H 0.85420 0.91240 0.58360
H125 H 0.92120 0.95630 0.56880
H126 H 0.88280 0.99590 0.60390
C131 C 0.9855(4) 0.8874(3) 0.6660(3)
H127 H 0.93980 0.84580 0.64850
H128 H 1.02110 0.88730 0.71040
H129 H 1.01140 0.88720 0.63800
C132 C 0.1761(4) 0.2371(4) 0.8263(4)
H130 H 0.20220 0.20840 0.81070
C133 C 0.1543(4) 0.2039(4) 0.8776(4)
H131 H 0.20130 0.20330 0.91450
H132 H 0.11910 0.15600 0.85670
H133 H 0.12890 0.23170 0.89350
C134 C 0.1125(5) 0.2375(4) 0.7749(5)
H134 H 0.12680 0.25550 0.74240
H135 H 0.08800 0.26750 0.78930
H136 H 0.07630 0.18990 0.75530
O25 O 0.50518(18) 0.58335(15) 0.60019(14)
O26 O 0.4538(2) 0.24597(19) 0.70455(19)
O27 O 0.6520(4) 0.7775(2) 0.9489(2)
O28 O 0.9559(3) 0.0313(2) 0.8854(2)
C135 C 0.3889(4) 0.1825(3) 0.6672(4)
C136 C 1.0151(4) 0.0829(4) 0.9281(3)
C137 C 0.5072(4) 0.6426(3) 0.6344(3)
O29 O 0.2667(8) 0.7159(5) 0.2315(6)
O30 O 0.0476(5) 0.3523(4) 0.8752(4)
O31 O 0.5998(4) 0.2684(5) 0.7995(6)
C138 C 0.6335(8) 0.3354(8) 0.8508(5)
C139 C 0.2701(8) 0.7696(5) 0.2228(6)
C140? C 0.6718(9) 0.7190(7) 0.9401(6)
C141 C 0.0362(9) 0.3291(5) 0.9233(6)
O32 O 0.104(2) 0.5293(11) 0.032(2)
O33 O 0.1818(9) 0.5384(14) 0.2231(11)
O34 O 0.9177(10) 0.3530(7) 0.7834(8)
O35 O 0.2114(11) 0.5182(14) 0.0531(9)
C142 C 0.9283(13) 0.4100(12) 0.760(2)
C143? C 0.0447(10) 0.5503(9) -0.0460(14)
C144 C 0.219(2) 0.457(2) 0.0022(15)
C145? C 0.5976(9) 0.7323(11) 0.9011(10)
O36? O 0.3326(14) 0.2018(9) 0.6647(10)
C146 C 0.2208(11) 0.5281(9) 0.2097(9)
O37? O 0.6816(12) 0.3800(11) 0.8379(10)
#END
