
###########################################################################
#
#                 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
# 
#  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.
# 
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#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
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data_CSD_CIF_WIFMEE
_audit_creation_date 2007-09-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WIFMEE
_database_code_depnum_ccdc_archive 'CCDC 631915'
_chemical_formula_sum 'C91.88 H87.64 N15 O18.44'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n n a'
_symmetry_Int_Tables_number 52
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2-z
3 1/2-x,1/2+y,1/2-z
4 1/2-x,-y,z
5 -x,-y,-z
6 -x,-1/2+y,-1/2+z
7 -1/2+x,-1/2-y,-1/2+z
8 -1/2+x,y,-z
_cell_length_a 19.5642(7)
_cell_length_b 49.6845(19)
_cell_length_c 35.6326(15)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.67
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 0.1940(11) 0.6732(3) 0.3410(4)
C2 C 0.1539(9) 0.6706(3) 0.3732(4)
H1 H 0.17190 0.67470 0.39670
C3 C 0.1041(12) 0.6586(3) 0.3021(5)
C4 C 0.0607(10) 0.6553(3) 0.3344(5)
H2 H 0.01640 0.64890 0.33130
C5 C 0.0840(11) 0.6615(3) 0.3696(5)
N1 N 0.1703(8) 0.6674(2) 0.3077(3)
N2 N 0.0824(8) 0.6528(3) 0.2675(4)
H3 H 0.10970 0.65450 0.24870
H4 H 0.04120 0.64730 0.26400
O1 O 0.0462(7) 0.6597(3) 0.4010(3)
C6 C 0.0639(11) 0.6654(7) 0.4387(5)
H5 H 0.08210 0.68340 0.44210
H6 H 0.09460 0.65220 0.44950
C7 C -0.0113(12) 0.6624(5) 0.4527(6)
C8 C -0.0467(15) 0.6860(5) 0.4605(8)
H7 H -0.03740 0.70160 0.44700
C9 C -0.0960(15) 0.6863(6) 0.4886(9)
H8 H -0.11970 0.70210 0.49380
C10 C -0.1100(14) 0.6631(7) 0.5088(7)
H9 H -0.14300 0.66330 0.52760
C11 C -0.0745(15) 0.6395(6) 0.5010(8)
H10 H -0.08390 0.62390 0.51450
C12 C -0.0252(14) 0.6392(5) 0.4729(9)
H11 H -0.00150 0.62340 0.46770
N3 N 0.2567(8) 0.6845(2) 0.3397(3)
C13 C 0.3037(10) 0.6844(3) 0.3672(5)
O2 O 0.2902(6) 0.6789(2) 0.4012(3)
C14 C 0.3752(9) 0.6928(3) 0.3569(4)
N4 N 0.3879(6) 0.69886(19) 0.3219(3)
C15 C 0.4528(8) 0.7047(2) 0.3123(4)
C16 C 0.5098(8) 0.7047(3) 0.3387(4)
H12 H 0.55420 0.70910 0.33170
C17 C 0.4926(10) 0.6977(3) 0.3744(5)
C18 C 0.425(1) 0.6917(3) 0.3849(4)
H13 H 0.41400 0.68720 0.40950
O3 O 0.5442(7) 0.6979(3) 0.4008(3)
C19 C 0.5297(9) 0.6862(5) 0.4364(5)
H14 H 0.51950 0.66710 0.43380
H15 H 0.49120 0.69500 0.44820
C20 C 0.5945(9) 0.6903(5) 0.4590(4)
C21 C 0.6573(10) 0.6841(5) 0.4429(4)
H16 H 0.66040 0.68100 0.41720
C22 C 0.7154(8) 0.6825(6) 0.4653(6)
H17 H 0.75740 0.67830 0.45450
C23 C 0.7107(10) 0.6871(5) 0.5036(6)
H18 H 0.74960 0.68600 0.51860
C24 C 0.6479(12) 0.6933(5) 0.5197(4)
H19 H 0.64480 0.69640 0.54540
C25 C 0.5898(10) 0.6949(5) 0.4974(4)
H20 H 0.54780 0.69910 0.50810
C26 C 0.4639(9) 0.7112(3) 0.2726(4)
O4 O 0.5239(5) 0.7141(2) 0.2604(3)
N5 N 0.4092(6) 0.71582(17) 0.2518(3)
H21 H 0.37110 0.71460 0.26370
C27 C 0.4030(7) 0.7224(2) 0.2141(4)
N6 N 0.3412(5) 0.73111(18) 0.2048(2)
C28 C 0.3306(7) 0.7382(2) 0.1695(3)
C29 C 0.3786(7) 0.7360(2) 0.1415(3)
H22 H 0.36840 0.74010 0.11660
C30 C 0.4410(7) 0.7276(3) 0.1519(4)
C31 C 0.4568(6) 0.7202(2) 0.1888(3)
H23 H 0.50000 0.71420 0.19590
O5 O 0.4927(5) 0.72352(18) 0.1258(2)
C32 C 0.4786(7) 0.7263(4) 0.0865(4)
H24 H 0.46940 0.74500 0.08060
H25 H 0.43840 0.71580 0.08000
C33 C 0.5383(7) 0.7167(3) 0.0641(4)
C34 C 0.5709(8) 0.6926(3) 0.0731(4)
H26 H 0.55870 0.68330 0.09480
C35 C 0.6217(8) 0.6825(3) 0.0498(5)
H27 H 0.64340 0.66650 0.05580
C36 C 0.6398(7) 0.6964(4) 0.0174(5)
H28 H 0.67380 0.68960 0.00180
C37 C 0.6073(10) 0.7204(4) 0.0084(4)
H29 H 0.61940 0.72970 -0.01320
C38 C 0.5565(10) 0.7305(3) 0.0318(5)
H30 H 0.53470 0.74660 0.02580
N7 N 0.2632(5) 0.74713(17) 0.1629(2)
H31 H 0.24090 0.75210 0.18250
C39 C 0.2279(8) 0.7491(2) 0.1291(3)
O6 O 0.2555(4) 0.74256(16) 0.0986(2)
C40 C 0.1578(7) 0.7564(2) 0.1317(3)
N8 N 0.1332(6) 0.76459(19) 0.1644(2)
C41 C 0.0671(8) 0.7725(3) 0.1664(3)
C42 C 0.0240(7) 0.7716(3) 0.1355(3)
H32 H -0.02140 0.77680 0.13800
C43 C 0.0472(7) 0.7632(3) 0.1021(3)
C44 C 0.1200(6) 0.7550(2) 0.1000(3)
H33 H 0.13910 0.74920 0.07750
O7 O 0.0129(5) 0.7607(2) 0.0703(2)
C45 C -0.0591(8) 0.7640(5) 0.0717(5)
H34 H -0.06970 0.78300 0.07510
H35 H -0.07710 0.75430 0.09310
C46 C -0.0933(8) 0.7541(4) 0.0367(4)
C47 C -0.0985(9) 0.7702(4) 0.0049(5)
H36 H -0.07500 0.78650 0.00380
C48 C -0.1389(9) 0.7621(4) -0.0251(3)
H37 H -0.14240 0.77290 -0.04630
C49 C -0.1740(9) 0.7378(4) -0.0234(4)
H38 H -0.20100 0.73240 -0.04350
C50 C -0.1688(10) 0.7217(4) 0.0083(5)
H39 H -0.19230 0.70540 0.00940
C51 C -0.1284(10) 0.7298(4) 0.0383(4)
H40 H -0.12490 0.71900 0.05950
C52 C 0.0383(8) 0.7802(3) 0.2033(3)
O8 O -0.0242(5) 0.7852(2) 0.2068(2)
N9 N 0.0824(5) 0.78123(18) 0.2308(2)
H41 H 0.12380 0.77720 0.22500
C53 C 0.0711(7) 0.7883(2) 0.2698(3)
N10 N 0.1255(5) 0.79666(17) 0.2871(2)
C54 C 0.1144(7) 0.8022(2) 0.3232(3)
C55 C 0.0562(6) 0.7992(2) 0.3418(3)
H42 H 0.05320 0.80360 0.36720
C56 C 0.0005(7) 0.7896(3) 0.3226(4)
C57 C 0.0067(6) 0.7836(3) 0.2858(3)
H43 H -0.02960 0.77680 0.27180
O9 O -0.0594(5) 0.7859(2) 0.3423(2)
C58 C -0.1144(7) 0.7723(4) 0.3214(4)
H44 H -0.09770 0.75610 0.30920
H45 H -0.13420 0.78410 0.30270
C59 C -0.1656(7) 0.7655(4) 0.3516(4)
C60 C -0.1897(10) 0.7394(4) 0.3563(6)
H46 H -0.16810 0.72510 0.34430
C61 C -0.2461(11) 0.7346(4) 0.3791(6)
H47 H -0.26220 0.71710 0.38230
C62 C -0.2784(9) 0.7559(6) 0.3971(5)
H48 H -0.31610 0.75270 0.41240
C63 C -0.2543(10) 0.7820(5) 0.3924(5)
H49 H -0.27590 0.79630 0.40450
C64 C -0.1979(9) 0.7868(4) 0.3697(5)
H50 H -0.18170 0.80430 0.36650
N11 N 0.1766(5) 0.81172(17) 0.3404(2)
H51 H 0.21030 0.81480 0.32550
C65 C 0.1881(7) 0.8164(2) 0.3782(4)
O10 O 0.1473(5) 0.81342(15) 0.4029(2)
C66 C 0.2622(7) 0.8249(2) 0.3857(4)
N12 N 0.3043(6) 0.82935(17) 0.3560(3)
C67 C 0.3688(8) 0.8369(2) 0.3633(5)
C68 C 0.3908(9) 0.8395(3) 0.4023(5)
H52 H 0.43620 0.84350 0.40760
C69 C 0.3457(9) 0.8359(3) 0.4309(5)
C70 C 0.2830(8) 0.8274(2) 0.4226(4)
H53 H 0.25280 0.82310 0.44190
O11 O 0.3756(7) 0.83744(19) 0.4645(4)
C71 C 0.3382(9) 0.8319(4) 0.4960(4)
H54 H 0.32720 0.81290 0.49740
H55 H 0.29600 0.84220 0.49610
C72 C 0.3835(7) 0.8401(3) 0.5285(3)
C73 C 0.4498(7) 0.8305(3) 0.5323(4)
H56 H 0.47210 0.82290 0.51180
C74 C 0.4828(6) 0.8321(3) 0.5668(5)
H57 H 0.52710 0.82560 0.56940
C75 C 0.4494(9) 0.8434(3) 0.5975(3)
H58 H 0.47150 0.84450 0.62050
C76 C 0.3831(9) 0.8530(3) 0.5936(3)
H59 H 0.36080 0.86060 0.61410
C77 C 0.3501(7) 0.8514(3) 0.5591(4)
H60 H 0.30580 0.85790 0.55660
C78 C 0.4146(10) 0.8433(3) 0.3330(6)
O12 O 0.4755(6) 0.8466(2) 0.3381(3)
N13 N 0.3835(6) 0.8457(2) 0.2988(4)
H61 H 0.34030 0.84240 0.29860
C79 C 0.4113(11) 0.8527(3) 0.2641(6)
N14 N 0.3617(8) 0.8598(2) 0.2399(4)
C80 C 0.3773(13) 0.8689(4) 0.2016(6)
C81 C 0.4500(13) 0.8681(4) 0.1935(6)
H62 H 0.46480 0.87310 0.16970
C82 C 0.4986(11) 0.8602(4) 0.2198(8)
C83 C 0.4756(10) 0.8524(3) 0.2560(6)
H63 H 0.50720 0.84700 0.27400
O13 O 0.5677(8) 0.8598(3) 0.2128(5)
C84 C 0.5822(11) 0.8615(7) 0.1735(7)
H64 H 0.57170 0.87900 0.16260
H65 H 0.56210 0.84710 0.15880
C85 C 0.6583(10) 0.8575(6) 0.1822(8)
C86 C 0.6878(14) 0.8334(5) 0.1706(10)
H66 H 0.66090 0.81810 0.16790
C87 C 0.7574(15) 0.8323(7) 0.1630(12)
H67 H 0.77710 0.81620 0.15530
C88 C 0.7975(11) 0.8552(9) 0.1670(11)
H68 H 0.84410 0.85440 0.16190
C89 C 0.7681(14) 0.8792(8) 0.1786(12)
H69 H 0.79490 0.89460 0.18120
C90 C 0.6984(14) 0.8804(6) 0.1861(10)
H70 H 0.67870 0.89650 0.19390
N15 N 0.3303(10) 0.8771(3) 0.1793(4)
H71 H 0.28850 0.87730 0.18670
H72 H 0.34060 0.88230 0.15700
C91 C 0.0889(9) 0.9254(3) 0.2232(4)
N16 N 0.1485(7) 0.9166(2) 0.2095(3)
C92 C 0.1553(11) 0.9078(3) 0.1749(5)
C93 C 0.0963(11) 0.9090(3) 0.1521(4)
H73 H 0.09970 0.90340 0.12730
C94 C 0.0287(9) 0.9188(4) 0.1658(5)
C95 C 0.0308(9) 0.9264(3) 0.2020(4)
H74 H -0.00920 0.93250 0.21320
N17 N 0.2142(9) 0.8986(3) 0.1617(4)
H75 H 0.24970 0.89820 0.17590
H76 H 0.21680 0.89290 0.13890
O14 O -0.0255(9) 0.9183(3) 0.1423(3)
C96 C -0.0914(10) 0.9254(7) 0.1561(6)
H77 H -0.09120 0.94350 0.16630
H78 H -0.10600 0.91300 0.17560
C97 C -0.1380(9) 0.9236(6) 0.1224(6)
C98 C -0.1138(11) 0.9127(7) 0.0890(7)
H79 H -0.06750 0.90900 0.08630
C99 C -0.1589(16) 0.9074(7) 0.0598(6)
H80 H -0.14270 0.90010 0.03740
C100 C -0.2281(15) 0.9130(7) 0.0639(7)
H81 H -0.25820 0.90940 0.04430
C101 C -0.2523(10) 0.9239(8) 0.0973(9)
H82 H -0.29860 0.92760 0.10000
C102 C -0.2072(10) 0.9292(7) 0.1265(7)
H83 H -0.22340 0.93650 0.14880
N18 N 0.0926(6) 0.93368(19) 0.2605(3)
H84 H 0.13250 0.93820 0.26830
C103 C 0.0409(9) 0.9355(3) 0.2866(4)
O15 O -0.0185(6) 0.9308(3) 0.2784(3)
C104 C 0.0642(7) 0.9420(2) 0.3251(3)
N19 N 0.1290(5) 0.94919(17) 0.3307(3)
C105 C 0.1462(6) 0.95423(19) 0.3661(3)
C106 C 0.1056(7) 0.9509(2) 0.3963(3)
H85 H 0.12160 0.95410 0.42050
C107 C 0.0388(7) 0.9426(3) 0.3898(3)
C108 C 0.0164(7) 0.9381(3) 0.3536(4)
H86 H -0.02820 0.93270 0.34840
O16 O -0.0036(5) 0.9401(2) 0.4195(2)
C109 C -0.0724(9) 0.9320(5) 0.4184(4)
H87 H -0.07660 0.91370 0.40920
H88 H -0.09930 0.94380 0.40250
C110 C -0.0949(8) 0.9340(4) 0.4593(4)
C111 C -0.1309(10) 0.9566(3) 0.4711(5)
H89 H -0.13240 0.97180 0.45600
C112 C -0.1647(10) 0.9563(4) 0.5054(5)
H90 H -0.18880 0.97150 0.51330
C113 C -0.1625(9) 0.9335(4) 0.5280(4)
H91 H -0.18510 0.93340 0.55090
C114 C -0.1264(10) 0.9109(4) 0.5162(4)
H92 H -0.12490 0.89570 0.53130
C115 C -0.0927(9) 0.9112(3) 0.4819(5)
H93 H -0.06860 0.89610 0.47400
C116 C 0.2212(7) 0.9619(2) 0.3735(4)
O17 O 0.2428(4) 0.96536(15) 0.4039(2)
N20 N 0.2569(5) 0.96645(16) 0.3404(3)
H94 H 0.23490 0.96390 0.31980
C117 C 0.3245(8) 0.9747(2) 0.3372(4)
N21 N 0.3416(5) 0.98168(19) 0.3029(3)
C118 C 0.4033(9) 0.9888(3) 0.2971(5)
C119 C 0.4565(7) 0.9902(3) 0.3253(5)
H95 H 0.50080 0.99600 0.32030
C120 C 0.4351(8) 0.9824(3) 0.3594(5)
C121 C 0.3717(7) 0.9750(2) 0.3673(4)
H96 H 0.35880 0.97020 0.39160
O18 O 0.4870(5) 0.9838(2) 0.3838(4)
C122 C 0.4753(8) 0.9736(4) 0.4198(5)
H97 H 0.45560 0.95570 0.41880
H98 H 0.44510 0.98530 0.43400
C123 C 0.5458(8) 0.9730(4) 0.4368(5)
C124 C 0.5584(10) 0.9617(4) 0.4718(5)
H99 H 0.52240 0.95490 0.48600
C125 C 0.6247(12) 0.9607(4) 0.4858(6)
H100 H 0.63310 0.95320 0.50920
C126 C 0.6785(8) 0.9710(5) 0.4646(8)
H101 H 0.72290 0.97030 0.47400
C127 C 0.6659(8) 0.9822(5) 0.4296(8)
H102 H 0.70190 0.98910 0.41550
C128 C 0.5996(10) 0.9833(5) 0.4157(6)
H103 H 0.59120 0.99080 0.39230
N22 N 0.4175(6) 0.99708(19) 0.2579(4)
H104 H 0.38360 1.00150 0.24380
C129 C 0.4857(13) 0.9981(4) 0.2419(7)
O19 O 0.5394(7) 0.9954(3) 0.2569(5)
C130 C 0.4645(14) 1.0051(5) 0.1992(8)
N23 N 0.412(1) 1.0120(4) 0.1854(5)
C131 C 0.4112(15) 1.0158(4) 0.1500(7)
C132 C 0.4673(11) 1.0134(4) 0.1250(6)
H105 H 0.46460 1.01720 0.09950
C133 C 0.5285(15) 1.0044(6) 0.1432(9)
C134 C 0.5305(12) 1.0002(4) 0.1783(6)
H106 H 0.57000 0.99450 0.19040
O20 O 0.5881(10) 1.0040(5) 0.1200(5)
C135 C 0.6189(13) 1.0299(6) 0.1267(10)
H107 H 0.58870 1.03970 0.14350
H108 H 0.61860 1.03950 0.10300
C136 C 0.6899(13) 1.0324(8) 0.1425(8)
C137 C 0.7436(15) 1.0392(8) 0.1188(8)
H109 H 0.73670 1.03990 0.09300
C138 C 0.8076(13) 1.0450(9) 0.1337(12)
H110 H 0.84360 1.04950 0.11780
C139 C 0.8180(15) 1.0440(9) 0.1722(13)
H111 H 0.86080 1.04780 0.18220
C140 C 0.764(2) 1.0371(9) 0.1959(9)
H112 H 0.77120 1.03650 0.22170
C141 C 0.7002(18) 1.0314(8) 0.1811(8)
H113 H 0.66430 1.02680 0.19690
C142 C 0.3457(15) 1.0251(4) 0.1355(5)
O21 O 0.3316(9) 1.0290(3) 0.1008(3)
N24 N 0.2917(10) 1.0289(3) 0.1611(3)
H114 H 0.30100 1.02430 0.18380
C143 C 0.2276(12) 1.0386(3) 0.1561(4)
N25 N 0.1914(8) 1.0467(2) 0.1870(3)
C144 C 0.1291(11) 1.0566(3) 0.1856(4)
C145 C 0.0921(10) 1.0584(3) 0.1514(4)
H115 H 0.04780 1.06510 0.15030
C146 C 0.1271(14) 1.0492(4) 0.1196(5)
C147 C 0.1954(11) 1.0393(3) 0.1188(4)
H116 H 0.21730 1.03380 0.09700
O22 O 0.0921(10) 1.0502(3) 0.0855(3)
C148 C 0.0347(15) 1.0658(6) 0.0751(7)
H117 H 0.04580 1.08470 0.07230
H118 H -0.00330 1.06370 0.09240
C149 C 0.0214(15) 1.0520(6) 0.0372(6)
C150 C -0.0362(18) 1.0356(7) 0.0354(7)
H119 H -0.05320 1.02770 0.05710
C151 C -0.0682(18) 1.0310(7) 0.0012(9)
H120 H -0.10670 1.02010 0.00000
C152 C -0.043(2) 1.0428(8) -0.0313(7)
H121 H -0.06410 1.03980 -0.05420
C153 C 0.015(2) 1.0592(8) -0.0296(6)
H122 H 0.03190 1.06710 -0.05130
C154 C 0.0468(17) 1.0638(8) 0.0047(7)
H123 H 0.08530 1.07470 0.00580
N26 N 0.1037(8) 1.0644(2) 0.2186(3)
H124 H 0.13250 1.06710 0.23640
C155 C 0.0365(11) 1.0683(3) 0.2267(5)
O23 O -0.0102(6) 1.0666(2) 0.2023(3)
C156 C 0.0184(9) 1.0726(3) 0.2668(5)
N27 N 0.0724(6) 1.07956(19) 0.2898(3)
C157 C 0.0534(9) 1.0830(3) 0.3262(4)
C158 C -0.0087(9) 1.0807(3) 0.3389(5)
H125 H -0.01750 1.08440 0.36410
C159 C -0.0662(10) 1.0720(5) 0.3140(6)
C160 C -0.0483(10) 1.0703(4) 0.2768(5)
H126 H -0.08160 1.06750 0.25860
O24 O -0.1297(7) 1.0683(4) 0.3311(5)
C161 C -0.1751(11) 1.0542(7) 0.3072(7)
H127 H -0.15270 1.03850 0.29680
H128 H -0.18980 1.06570 0.28680
C162 C -0.2355(10) 1.0458(6) 0.3306(7)
C163 C -0.2263(12) 1.0390(6) 0.3681(7)
H129 H -0.18580 1.04340 0.38030
C164 C -0.2777(15) 1.0255(7) 0.3874(7)
H130 H -0.27160 1.02090 0.41250
C165 C -0.3383(13) 1.0189(6) 0.3692(10)
H131 H -0.37270 1.00990 0.38210
C166 C -0.3475(9) 1.0257(6) 0.3317(10)
H132 H -0.38800 1.02130 0.31960
C167 C -0.2961(11) 1.0392(7) 0.3124(7)
H133 H -0.30220 1.04380 0.28730
C168 C 0.1110(9) 1.0920(3) 0.3515(5)
O25 O 0.1007(5) 1.09383(17) 0.3863(3)
N28 N 0.1705(7) 1.09582(18) 0.3349(3)
H134 H 0.17090 1.09310 0.31110
C169 C 0.2306(8) 1.1033(2) 0.3500(4)
N29 N 0.2811(7) 1.10971(17) 0.3236(3)
C170 C 0.3428(10) 1.1175(3) 0.3354(4)
C171 C 0.3614(8) 1.1192(2) 0.3733(4)
H135 H 0.40510 1.12430 0.38080
C172 C 0.3102(9) 1.1127(2) 0.3991(4)
C173 C 0.2478(7) 1.1045(2) 0.3883(3)
H136 H 0.21580 1.09950 0.40630
O26 O 0.3191(5) 1.11228(16) 0.4381(2)
C174 C 0.3775(8) 1.1219(3) 0.4536(3)
H137 H 0.38140 1.14110 0.44870
H138 H 0.41680 1.11300 0.44260
C175 C 0.3753(7) 1.1168(3) 0.4952(3)
C176 C 0.4371(6) 1.1168(3) 0.5144(4)
H139 H 0.47800 1.11880 0.50130
C177 C 0.4380(7) 1.1138(3) 0.5532(4)
H140 H 0.47930 1.11380 0.56610
C178 C 0.3770(9) 1.1108(4) 0.5728(3)
H141 H 0.37750 1.10870 0.59870
C179 C 0.3151(7) 1.1108(4) 0.5535(4)
H142 H 0.27430 1.10880 0.56660
C180 C 0.3143(6) 1.1138(3) 0.5148(4)
H143 H 0.27300 1.11380 0.50190
N30 N 0.3865(7) 1.1229(2) 0.3086(4)
H144 H 0.37440 1.12130 0.28550
H145 H 0.42720 1.12810 0.31400
O27? O -0.066(3) 0.9927(17) 0.088(3)
O28 O 0.4349(16) 0.8617(5) 0.7003(8)
O29 O 0.25000 1.00000 0.2421(4)
O30 O 0.371(2) 0.8811(6) 0.0971(11)
O31 O 0.25000 1.00000 -0.0217(8)
O32 O -0.0753(19) 1.1125(8) 0.0953(8)
O33 O 0.657(2) 0.8575(9) 0.3193(15)
C181 C 0.687(4) 0.8311(12) 0.315(2)
O34 O 0.2142(18) 0.8948(10) 0.0509(9)
C182 C 0.285(2) 0.9024(19) 0.0549(12)
O35? O -0.2966(9) 0.75000 0.25000
C183? C -0.3352(15) 0.7486(8) 0.2146(7)
O36 O 0.2462(4) 0.78354(17) 0.23491(19)
O37 O 0.2380(6) 0.8431(2) 0.2710(4)
O38 O 0.2531(6) 0.9332(3) 0.2660(3)
C184 C 0.2580(15) 0.9094(8) 0.2499(9)
O39 O 0.3369(17) 1.0016(7) -0.0620(9)
#END
