
###########################################################################
#
#                 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
#  or of third parties, and may not be copied or further disseminated in 
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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_YIMDAA
_audit_creation_date 2008-02-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YIMDAA
_database_code_depnum_ccdc_archive 'CCDC 644896'
_chemical_formula_sum 'C71.46 H76.24 N16 O13'
_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 17.859(1)
_cell_length_b 28.882(1)
_cell_length_c 33.152(1)
_cell_angle_alpha 90
_cell_angle_beta 100.257(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.70
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 0.7333(4) 0.2896(2) 0.99309(17)
O2 O 0.3760(3) 0.4228(2) 0.86776(19)
O3 O 0.5682(3) 0.5369(2) 0.9191(2)
N1 N 0.7268(4) 0.4578(2) 0.8710(2)
N2 N 0.9504(4) 0.4608(2) 0.8324(2)
N3 N 0.5343(4) 0.3511(2) 0.8149(2)
O4 O 0.6888(4) 0.1046(2) 0.7088(2)
O5 O 0.8561(3) 0.5407(3) 0.9181(2)
N4 N 0.5090(4) 0.2719(3) 0.7773(2)
H1 H 0.55030 0.28750 0.78390
N5 N 1.0261(4) 0.4342(3) 0.7889(3)
H2 H 0.98370 0.42400 0.77530
C1 C 0.5001(4) 0.4158(3) 0.8549(3)
N6 N 0.8665(4) 0.4824(2) 0.8727(2)
H3 H 0.84070 0.45950 0.86080
O6 O 0.3813(4) 0.2772(2) 0.7777(2)
N7 N 0.5913(4) 0.2165(2) 0.7630(2)
N8 N 0.7460(4) 0.4047(2) 0.6748(2)
O7 O 0.8596(4) 0.3019(3) 1.0155(2)
C2 C 0.5967(5) 0.4708(3) 0.8824(3)
O8 O 0.9021(4) 0.3088(2) 0.6418(2)
O9 O 1.1537(4) 0.4361(3) 0.7872(2)
O10 O 0.5634(4) 0.5080(2) 0.6759(2)
N9 N 0.8610(4) 0.3695(2) 0.6778(2)
H4 H 0.87670 0.38910 0.69700
N10 N 0.6351(4) 0.4473(3) 0.6745(2)
H5 H 0.65250 0.45520 0.69940
N11 N 0.6847(4) 0.1666(2) 0.7511(2)
H6 H 0.71430 0.18500 0.76700
C3 C 0.5214(5) 0.4563(3) 0.8760(2)
H7 H 0.48510 0.47390 0.88600
C4 C 0.4234(5) 0.3987(3) 0.8475(3)
N12 N 1.0048(4) 0.3789(2) 0.7219(2)
C5 C 0.6295(5) 0.4045(3) 0.8429(3)
N13 N 0.8096(4) 0.2796(2) 0.9484(2)
O11 O 1.0209(4) 0.1791(3) 0.8373(2)
C6 C 0.7838(5) 0.3714(3) 0.6598(3)
C7 C 0.6234(5) 0.5110(3) 0.9052(3)
N14 N 0.9033(4) 0.2068(2) 0.8456(3)
H8 H 0.85650 0.20820 0.83360
C8 C 0.6526(5) 0.4444(3) 0.8663(3)
C9 C 0.7474(5) 0.4950(3) 0.8924(2)
C10 C 0.5540(4) 0.3904(3) 0.8371(2)
C11 C 0.4630(5) 0.3374(3) 0.8099(3)
N15 N 0.8632(4) 0.2451(2) 0.8997(3)
C12 C 0.7198(6) 0.1319(3) 0.7341(3)
C13 C 1.0759(5) 0.3868(3) 0.7412(3)
C14 C 0.8094(6) 0.2913(3) 0.9902(3)
C15 C 0.4446(5) 0.2927(3) 0.7864(3)
C16 C 0.5169(6) 0.2295(3) 0.7590(3)
C17 C 0.6066(6) 0.1766(3) 0.7463(3)
C18 C 0.4044(5) 0.3603(3) 0.8248(3)
H9 H 0.35450 0.34950 0.81920
C19 C 0.8285(6) 0.5088(3) 0.8960(3)
C20 C 0.9143(5) 0.3389(3) 0.6673(3)
C21 C 0.7137(6) 0.2901(4) 1.0347(3)
C22 C 0.6972(5) 0.5236(3) 0.9101(3)
H10 H 0.71460 0.55020 0.92460
C23 C 0.9973(7) 0.2413(4) 0.8999(4)
H11 H 1.03780 0.23230 0.88750
C24 C 0.2966(5) 0.4092(3) 0.8625(3)
H12 H 0.29210 0.37640 0.86780
H13 H 0.27070 0.41580 0.83480
C25 C 0.9931(5) 0.3476(3) 0.6909(3)
C26 C 0.6322(6) 0.3821(4) 0.6270(3)
H14 H 0.58080 0.38590 0.61640
C27 C 0.7521(5) 0.3427(3) 0.6283(3)
H15 H 0.78120 0.32050 0.61800
C28 C 1.0205(5) 0.4625(3) 0.8226(3)
C29 C 0.6704(6) 0.4099(3) 0.6579(3)
C30 C 1.0534(7) 0.3227(4) 0.6787(4)
H16 H 1.04450 0.30150 0.65730
O12 O 0.5392(6) 0.4609(3) 0.6198(3)
C31 C 0.9422(5) 0.4858(3) 0.8646(3)
C32 C 0.5519(6) 0.1488(3) 0.7247(3)
H17 H 0.56390 0.12210 0.71160
C33 C 0.8770(6) 0.2690(3) 0.9348(4)
C34 C 1.1380(6) 0.3626(4) 0.7309(3)
H18 H 1.18700 0.36780 0.74520
C35 C 0.9229(5) 0.2308(3) 0.8823(4)
C36 C 1.0891(6) 0.4210(4) 0.7751(3)
C37 C 0.9523(6) 0.1808(3) 0.8266(3)
C38 C 0.4785(6) 0.1627(4) 0.7236(3)
H19 H 0.44000 0.14360 0.71010
C39 C 0.9952(5) 0.5122(3) 0.8875(3)
H20 H 0.98500 0.52820 0.91030
C40 C 0.9509(6) 0.2817(3) 0.9552(4)
H21 H 0.95990 0.29920 0.97920
C41 C 0.8438(6) 0.0998(3) 0.7264(3)
H22 H 0.81950 0.08160 0.70480
C42 C 0.6767(7) 0.3478(3) 0.6128(3)
H23 H 0.65390 0.32790 0.59220
C43 C 0.7287(7) 0.3371(3) 1.0538(3)
H24 H 0.78240 0.34310 1.05860
H25 H 0.71040 0.33800 1.07930
H26 H 0.70280 0.36010 1.03560
C44 C 1.0089(6) 0.2651(4) 0.9355(5)
H27 H 1.05890 0.27100 0.94790
C45 C 0.2917(6) 0.4227(4) 0.9379(3)
H28 H 0.28160 0.39020 0.94030
H29 H 0.26640 0.43980 0.95640
H30 H 0.34560 0.42800 0.94470
C46 C 0.4575(6) 0.2021(3) 0.7406(3)
H31 H 0.40680 0.21020 0.73980
C47 C 0.2626(5) 0.4385(3) 0.8941(4)
H32 H 0.20740 0.43340 0.88860
C48 C 0.5891(7) 0.5827(4) 0.9357(4)
H33 H 0.63010 0.59500 0.92320
H34 H 0.60700 0.58040 0.96500
C49 C 0.2753(5) 0.4893(3) 0.8884(3)
H35 H 0.25270 0.50670 0.90780
H36 H 0.25240 0.49830 0.86110
H37 H 0.32900 0.49550 0.89260
C50 C 0.6884(5) 0.3766(3) 0.8251(4)
H38 H 0.66420 0.35040 0.81030
H39 H 0.72730 0.36590 0.84700
H40 H 0.71090 0.39580 0.80690
C51 C 1.1251(8) 0.3309(5) 0.6996(4)
H41 H 1.16590 0.31480 0.69250
C52 C 0.9579(7) 0.1248(4) 0.7715(4)
H42 H 1.01040 0.12340 0.77990
C53 C 0.9193(8) 0.0978(4) 0.7386(4)
H43 H 0.94750 0.07800 0.72500
C54 C 1.0789(5) 0.4902(4) 0.8425(3)
H44 H 1.12530 0.49190 0.83370
C55 C 0.5747(8) 0.4722(4) 0.6535(4)
C56 C 1.0656(6) 0.5148(4) 0.8759(4)
H45 H 1.10380 0.53310 0.89060
C57 C 0.5095(9) 0.5755(5) 0.6936(4)
H46 H 0.55870 0.58960 0.69590
H47 H 0.50610 0.55970 0.71870
H48 H 0.47090 0.59890 0.68850
C58 C 0.4982(9) 0.5413(4) 0.6588(4)
C59 C 0.5232(9) 0.6138(4) 0.9275(6)
H49 H 0.48760 0.60100 0.94390
C60 C 0.6303(6) 0.2781(4) 1.0257(3)
H50 H 0.62370 0.24850 1.01230
H51 H 0.60330 0.30130 1.00800
H52 H 0.61080 0.27690 1.05080
C61 C 0.7560(6) 0.2514(3) 1.0609(3)
H53 H 0.80940 0.25850 1.06680
H54 H 0.74840 0.22270 1.04620
H55 H 0.73680 0.24880 1.08610
C62 C 0.4774(9) 0.6189(6) 0.8864(5)
H56 H 0.43540 0.63920 0.88750
H57 H 0.45850 0.58910 0.87650
H58 H 0.50840 0.63150 0.86820
C63 C 0.5191(10) 0.5650(6) 0.6214(4)
H59 H 0.56910 0.57810 0.62840
H60 H 0.48310 0.58910 0.61240
H61 H 0.51830 0.54270 0.59980
C64 C 0.4220(7) 0.5167(5) 0.6533(5)
H62 H 0.41900 0.49430 0.63170
H63 H 0.38180 0.53890 0.64650
H64 H 0.41710 0.50140 0.67840
C65 C 0.5506(9) 0.6592(4) 0.9494(5)
H65 H 0.50960 0.68120 0.94600
H66 H 0.59210 0.67160 0.93790
H67 H 0.56740 0.65330 0.97810
N16 N 0.8365(5) 0.1567(3) 0.7784(3)
C66 C 0.8035(6) 0.1295(3) 0.7467(3)
C67 C 0.9116(6) 0.1540(3) 0.7907(3)
O13 O 0.6598(3) 0.2123(2) 0.6400(2)
N17 N 0.6435(4) 0.2712(2) 0.6851(2)
H68 H 0.66790 0.28680 0.70530
O14 O 0.5005(4) 0.3486(2) 0.9324(2)
N18 N 0.6814(4) 0.3991(2) 0.96100(19)
N19 N 0.8362(4) 0.4174(2) 0.9647(2)
H69 H 0.80740 0.40100 0.94660
O15 O 0.9477(3) 0.1881(2) 0.6708(2)
O16 O 1.1436(3) 0.2391(2) 0.7802(2)
N20 N 0.6586(4) 0.2570(2) 0.8961(2)
N21 N 0.6161(4) 0.3239(2) 0.9202(2)
H70 H 0.66280 0.33230 0.92230
O17 O 0.7976(4) 0.1337(2) 0.8799(2)
O18 O 0.5365(4) 0.5462(2) 0.8093(2)
N22 N 0.7102(4) 0.4926(2) 0.7533(2)
O19 O 1.1409(4) 0.3529(2) 0.9007(2)
N23 N 0.9293(4) 0.3949(2) 0.9303(2)
N24 N 0.5940(4) 0.4950(2) 0.7730(2)
H71 H 0.58700 0.46950 0.75940
C68 C 0.9142(5) 0.4161(3) 0.9629(3)
N25 N 0.4588(4) 0.4489(2) 0.7510(2)
N26 N 0.7906(4) 0.2666(2) 0.7187(2)
N27 N 0.9877(5) 0.3244(3) 0.8218(2)
N28 N 0.8205(4) 0.4851(2) 0.7281(3)
H72 H 0.80450 0.45800 0.72000
C69 C 0.6050(5) 0.3939(3) 0.9589(3)
O20 O 0.8936(4) 0.4757(2) 0.6818(2)
O21 O 0.8312(4) 0.4666(2) 1.0177(2)
C70 C 0.5322(6) 0.5120(3) 0.7873(3)
C71 C 0.5692(6) 0.3536(3) 0.9352(3)
C72 C 0.7676(6) 0.2387(3) 0.6873(3)
N29 N 0.4571(4) 0.3693(3) 0.7079(3)
H73 H 0.49610 0.38500 0.71940
N30 N 0.7159(4) 0.1921(2) 0.8765(2)
H74 H 0.75610 0.20870 0.87740
N31 N 0.5459(4) 0.3179(3) 0.6940(2)
O22 O 0.9188(4) 0.5358(3) 0.7267(3)
N32 N 1.0126(4) 0.3693(3) 0.8905(2)
H75 H 0.97150 0.36650 0.87270
C73 C 0.4580(6) 0.4876(3) 0.7731(3)
C74 C 0.5971(5) 0.2812(3) 0.9017(3)
C75 C 0.9217(5) 0.2391(3) 0.7209(3)
O23 O 0.6705(4) 0.1183(2) 0.8639(3)
C76 C 0.6672(6) 0.5138(3) 0.7778(3)
C77 C 0.8000(6) 0.4408(3) 0.9909(3)
C78 C 0.5664(6) 0.2808(3) 0.6735(3)
C79 C 0.8953(6) 0.2118(3) 0.6843(3)
C80 C 0.8179(5) 0.2106(3) 0.6693(3)
H76 H 0.79880 0.19130 0.64740
O24 O 0.3278(4) 0.3685(3) 0.6982(3)
C81 C 1.0199(5) 0.2685(3) 0.7730(3)
C82 C 0.6475(5) 0.2152(3) 0.8779(3)
C83 C 0.9651(5) 0.2969(3) 0.7874(3)
C84 C 0.7137(5) 0.4333(3) 0.9834(3)
C85 C 0.8670(5) 0.2670(3) 0.7363(3)
C86 C 1.0574(5) 0.3226(3) 0.8416(3)
C87 C 1.0056(6) 0.3934(3) 0.9267(3)
C88 C 0.6841(5) 0.2395(3) 0.6674(3)
C89 C 0.9960(5) 0.2406(3) 0.7396(3)
H77 H 1.03140 0.22240 0.72950
C90 C 1.0952(6) 0.2685(3) 0.7953(3)
C91 C 0.4716(6) 0.3303(4) 0.6870(3)
C92 C 0.8886(4) 0.2967(3) 0.7694(3)
C93 C 0.3873(6) 0.3861(4) 0.7126(4)
C94 C 1.1154(5) 0.2967(3) 0.8287(3)
H78 H 1.16560 0.29870 0.84230
C95 C 0.3934(7) 0.5077(3) 0.7838(3)
H79 H 0.39640 0.53380 0.80040
C96 C 0.7820(6) 0.5081(3) 0.7552(3)
C97 C 0.3911(6) 0.4301(3) 0.7371(3)
C98 C 0.5624(6) 0.4232(3) 0.9770(3)
H80 H 0.51000 0.41920 0.97380
C99 C 0.5972(8) 0.4593(4) 1.0004(3)
H81 H 0.56890 0.47990 1.01300
C100 C 0.9674(6) 0.4377(3) 0.9915(3)
H82 H 0.95310 0.45420 1.01300
C101 C 0.5236(6) 0.2666(4) 0.8896(3)
H83 H 0.48230 0.28430 0.89400
C102 C 1.0764(6) 0.3497(3) 0.8801(4)
C103 C 0.6919(6) 0.5492(3) 0.8032(3)
H84 H 0.66060 0.56370 0.81890
C104 C 0.8145(6) 0.5420(3) 0.7814(3)
H85 H 0.86530 0.55020 0.78310
C105 C 0.5761(6) 0.1969(3) 0.8631(3)
H86 H 0.57020 0.16870 0.84940
C106 C 0.9305(6) 0.1650(4) 0.6327(3)
H87 H 0.89610 0.18360 0.61330
H88 H 0.90620 0.13560 0.63600
C107 C 0.3239(7) 0.4865(4) 0.7685(4)
H89 H 0.27930 0.49910 0.77450
C108 C 0.8185(6) 0.0840(3) 0.8841(4)
C109 C 0.7240(7) 0.1456(3) 0.8738(3)
C110 C 0.6759(6) 0.4642(3) 1.0046(3)
H90 H 0.70190 0.48720 1.02100
C111 C 1.0618(6) 0.4121(4) 0.9549(4)
H91 H 1.11250 0.40970 0.95190
C112 C 0.3206(6) 0.4481(4) 0.7450(4)
H92 H 0.27440 0.43400 0.73440
C113 C 0.8336(6) 0.3273(4) 0.7851(3)
H93 H 0.78370 0.32260 0.76920
H94 H 0.84840 0.35900 0.78290
H95 H 0.83300 0.32000 0.81330
C114 C 1.2169(6) 0.2301(4) 0.8034(4)
H96 H 1.21240 0.22940 0.83210
H97 H 1.24950 0.25610 0.79980
C115 C 0.7701(7) 0.5631(3) 0.8044(3)
H98 H 0.79010 0.58720 0.82160
C116 C 0.8817(6) 0.5020(4) 0.7131(4)
C117 C 0.5142(6) 0.2226(4) 0.8700(3)
H99 H 0.46540 0.21100 0.86150
C118 C 0.9425(7) 0.4936(4) 0.6538(4)
C119 C 1.0420(7) 0.4344(4) 0.9877(3)
H100 H 1.07950 0.44740 1.00760
C120 C 1.0045(8) 0.1575(7) 0.6175(4)
H101 H 1.03040 0.18660 0.61340
C121 C 0.4176(6) 0.3073(5) 0.6601(4)
H102 H 0.36710 0.31700 0.65470
C122 C 0.5166(6) 0.2545(4) 0.6463(4)
H103 H 0.53250 0.22920 0.63270
C123 C 0.7958(7) 0.0597(4) 0.8438(4)
H104 H 0.81870 0.07500 0.82340
H105 H 0.74140 0.06050 0.83590
H106 H 0.81270 0.02820 0.84640
C124 C 1.0256(7) 0.4938(5) 0.6760(5)
H107 H 1.04000 0.46310 0.68550
H108 H 1.03100 0.51460 0.69890
H109 H 1.05780 0.50380 0.65730
C125 C 0.4427(7) 0.2681(5) 0.6408(4)
H110 H 0.40670 0.25070 0.62350
C126 C 0.9044(7) 0.0875(4) 0.8954(4)
H111 H 0.91790 0.10230 0.92160
H112 H 0.92350 0.10540 0.87500
H113 H 0.92610 0.05700 0.89670
C127 C 0.7834(7) 0.0615(4) 0.9187(4)
H114 H 0.80020 0.07790 0.94390
H115 H 0.79920 0.02980 0.92190
H116 H 0.72890 0.06300 0.91180
C128 C 0.9340(9) 0.4561(5) 0.6211(5)
H117 H 0.88230 0.45540 0.60680
H118 H 0.94690 0.42660 0.63380
H119 H 0.96730 0.46270 0.60210
C129 C 1.0529(8) 0.1257(5) 0.6477(4)
H120 H 1.06090 0.13950 0.67440
H121 H 1.10100 0.12090 0.63930
H122 H 1.02740 0.09660 0.64840
C130 C 1.2602(15) 0.1828(7) 0.7933(6)
H123 H 1.31160 0.17690 0.80870
C131 C 0.9159(7) 0.5402(4) 0.6362(4)
H124 H 0.86420 0.53780 0.62210
H125 H 0.94770 0.55000 0.61740
H126 H 0.91880 0.56240 0.65800
C132 C 0.9871(10) 0.1326(8) 0.5829(9)
H127 H 0.95200 0.14960 0.56310
H128 H 0.96430 0.10380 0.58870
H129 H 1.03260 0.12640 0.57220
C133 C 1.1971(10) 0.1444(5) 0.7944(7)
H130 H 1.19350 0.13770 0.82240
H131 H 1.21060 0.11680 0.78130
H132 H 1.14890 0.15560 0.78020
C134 C 1.2517(8) 0.1959(6) 0.7476(7)
H133 H 1.26730 0.17030 0.73250
H134 H 1.28300 0.22230 0.74470
H135 H 1.19940 0.20330 0.73700
O25 O 0.7351(14) 0.2540(9) 0.7967(10)
C135 C 0.2380(9) 0.2046(8) 0.6042(6)
C136 C 0.2268(9) 0.1596(6) 0.5896(8)
H136 H 0.23030 0.13490 0.60790
C137 C 0.2104(8) 0.1514(7) 0.5476(9)
H137 H 0.20290 0.12130 0.53780
C138 C 0.2052(10) 0.1883(11) 0.5203(6)
H138 H 0.19420 0.18280 0.49220
C139 C 0.2163(12) 0.2333(9) 0.5350(9)
H139 H 0.21280 0.25800 0.51670
C140 C 0.2327(11) 0.2414(5) 0.5769(10)
H140 H 0.24020 0.27160 0.58670
C141 C 0.2557(16) 0.2142(17) 0.6476(9)
H141 H 0.26170 0.24690 0.65180
H142 H 0.30220 0.19880 0.65920
H143 H 0.21520 0.20320 0.66050
C142 C 0.2349(17) 0.1806(10) 0.9206(8)
C143 C 0.308(2) 0.1633(8) 0.9315(9)
H144 H 0.31670 0.13150 0.93220
C144 C 0.3694(14) 0.1935(12) 0.9415(9)
H145 H 0.41860 0.18190 0.94880
C145 C 0.3570(14) 0.2410(11) 0.9405(10)
H146 H 0.39790 0.26130 0.94710
C146 C 0.2836(17) 0.2583(8) 0.9295(8)
H147 H 0.27530 0.29010 0.92890
C147 C 0.2225(13) 0.2281(11) 0.9196(7)
H148 H 0.17340 0.23970 0.91230
C148 C 0.174(2) 0.1516(12) 0.938(2)
H149 H 0.12520 0.16600 0.93010
H150 H 0.18730 0.15020 0.96710
H151 H 0.17240 0.12090 0.92660
C149? C 0.633(2) 0.1467(12) 0.975(1)
C150? C 1.235(3) 0.0782(19) 0.1203(18)
C151? C 1.416(3) 0.135(2) 0.0530(18)
C152? C 1.353(4) 0.1079(18) 0.0690(16)
C153? C 0.728(3) 0.1436(17) 0.9927(16)
C154 C 0.958(2) 0.4917(16) 0.5055(19)
C155? C 0.600(3) 0.099(2) 0.9950(17)
C156 C 0.999(5) 0.4375(11) 0.508(2)
C157? C 0.906(3) 0.5385(19) 0.5027(17)
O26 O 0.620(4) 0.384(3) 0.741(2)
C158? C 1.272(4) 0.087(2) 0.0832(19)
C159? C 1.153(3) 0.0891(16) 0.1035(14)
C160? C 0.9869(10) 0.3251(5) 0.5363(5)
C161 C 1.0172(8) 0.3811(5) 0.5208(5)
C162? C 0.6685(9) 0.0779(5) 1.0121(5)
C154B C 1.042(2) 0.5083(16) 0.4945(19)
C156B C 1.001(5) 0.5625(11) 0.492(2)
C161B C 0.9828(8) 0.6189(5) 0.4792(5)
#END
