
###########################################################################
#
#                 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.
# 
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#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
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data_CSD_CIF_MUKGEF
_audit_creation_date 2010-07-30
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MUKGEF
_database_code_depnum_ccdc_archive 'CCDC 725946'
_chemical_formula_sum 'C82 H100.6 F4 N15 O19.8 S2'
_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 20.127
_cell_length_b 20.135
_cell_length_c 25.661
_cell_angle_alpha 89.99
_cell_angle_beta 89.99
_cell_angle_gamma 60.72
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.45838(9) 0.56813(9) 0.33995(6)
S2 S 0.43203(9) 0.54168(9) 0.16006(6)
F1 F 0.52276(19) 0.61695(18) 0.22266(13)
F2 F 0.38314(18) 0.4772(2) 0.27714(13)
F3 F 0.1756(2) 0.61643(17) 0.22186(14)
F4 F 0.38341(17) 0.8239(2) 0.27798(14)
O1 O 0.4062(2) 0.5590(2) 0.37775(15)
O2 O 0.4410(2) 0.5941(2) 0.12264(16)
F5 F 0.2608(2) 0.7740(2) 0.18268(15)
F6 F 0.6445(2) 0.61520(19) 0.32521(15)
C1 C 0.6956(4) 0.6578(4) 0.2574(3)
O3 O 0.8108(2) 0.6798(3) 0.1587(2)
F7 F 0.38470(19) 0.3553(2) 0.17457(16)
C2 C 0.3418(4) 0.3048(4) 0.2422(3)
F8 F 0.2270(2) 0.7384(2) 0.31698(15)
N1 N 0.5193(3) 0.3510(3) 0.2623(2)
N2 N 0.2749(3) 0.3727(3) 0.2451(2)
N3 N 0.4947(3) 0.8507(3) 0.2476(2)
H1 H 0.50430 0.80920 0.26320
N4 N 0.2842(3) 0.6815(3) 0.4454(2)
H2 H 0.32450 0.64320 0.43310
N5 N 0.1487(3) 0.5062(3) 0.2520(2)
H3 H 0.19040 0.49620 0.23640
N6 N 0.3380(3) 0.5344(4) 0.47480(19)
O4 O 0.0942(3) 0.4527(2) 0.30342(19)
N7 N 0.2352(3) 0.9322(3) 0.2895(2)
C3 C 0.6252(4) 0.7753(4) 0.2210(3)
N8 N 0.2469(3) 0.6566(3) 0.06877(19)
C4 C 0.7502(4) 0.6980(5) 0.1886(3)
C5 C 0.2245(4) 0.3746(4) 0.2797(3)
C6 C 0.3026(4) 0.2495(4) 0.3116(3)
N9 N 0.6272(3) 0.7248(3) 0.2551(2)
N10 N 0.0678(3) 0.7639(3) 0.2110(2)
N11 N 0.5960(3) 0.4273(3) 0.1165(2)
N12 N 0.6496(3) 0.4804(3) 0.2369(2)
N13 N 0.5751(3) 0.5190(3) 0.0560(2)
H4 H 0.53070 0.54410 0.06990
N14 N 0.6541(3) 0.3944(3) 0.3171(2)
H5 H 0.61680 0.43780 0.30790
C7 C 0.5748(4) 0.6478(4) 0.1518(3)
C8 C 0.3505(4) 0.4255(4) 0.3487(3)
C9 C 0.5828(4) 0.5978(4) 0.1897(3)
O5 O 0.3197(3) 0.1891(2) 0.3422(2)
O6 O 0.5470(2) 0.9056(3) 0.19629(19)
N15 N 0.4811(3) 0.4247(3) 0.4445(2)
H6 H 0.45610 0.46930 0.43080
C10 C 0.4021(4) 0.4173(4) 0.3104(3)
N16 N 0.4643(4) 0.6631(4) 0.02501(19)
C11 C 0.2869(4) 0.9541(4) 0.2756(2)
O7 O 0.8253(3) 0.4152(3) 0.12991(17)
N17 N 0.3592(4) 0.8182(3) 0.1489(2)
C12 C 0.0467(4) 0.7118(4) 0.2247(2)
N18 N 0.2843(4) 0.4951(3) 0.3529(2)
H7 H 0.28730 0.53330 0.34070
N19 N 0.3434(3) 0.7533(3) 0.43111(18)
C13 C 0.3644(4) 0.8984(3) 0.2685(2)
C14 C 0.3979(4) 0.2966(4) 0.2060(3)
O8 O 0.1768(2) 1.1590(3) 0.26544(18)
N20 N 0.1832(3) 0.6384(4) 0.3513(2)
C15 C 0.7594(3) 0.6432(4) 0.2251(3)
C16 C 0.7036(4) 0.6023(5) 0.2940(3)
O9 O 0.5367(3) 0.7955(3) 0.1054(2)
C17 C 0.3587(4) 0.2416(4) 0.2739(3)
C18 C 0.7087(4) 0.5062(4) 0.1617(3)
C19 C 0.6466(4) 0.5267(4) 0.1973(3)
C20 C 0.4936(4) 0.2906(4) 0.3392(3)
N21 N 0.5729(3) 0.4043(3) 0.3830(2)
N22 N 0.5045(3) 0.7152(4) 0.1473(2)
H8 H 0.46590 0.71280 0.15960
C21 C 0.7102(4) 0.4150(4) 0.2401(3)
C22 C 0.4736(4) 0.3531(4) 0.3029(3)
C23 C 0.7705(4) 0.4333(4) 0.1661(3)
C24 C 0.1020(4) 0.6357(4) 0.2308(2)
N23 N 0.3174(4) 0.7157(3) 0.0553(2)
H9 H 0.35570 0.67570 0.06790
O10 O 0.2050(3) 0.4640(3) 0.3942(2)
C25 C 0.1495(4) 0.4489(4) 0.2794(3)
C26 C 0.4016(4) 0.9900(4) 0.2459(2)
H10 H 0.43890 1.00180 0.23560
C27 C 0.4200(4) 0.9139(4) 0.2534(2)
C28 C 0.6420(4) 0.3644(4) 0.3621(3)
N24 N 0.6058(3) 0.3451(3) 0.1831(2)
H11 H 0.56280 0.38230 0.19300
C29 C 0.5852(4) 0.2888(4) 0.2592(3)
C30 C 0.6214(4) 0.4431(4) 0.0733(3)
O11 O 0.5847(3) 0.1746(3) 0.37007(18)
C31 C 0.2701(4) 1.0303(4) 0.2673(2)
C32 C 0.2644(5) 0.5871(5) 0.4836(2)
C33 C 0.6831(4) 0.7664(4) 0.1859(2)
H12 H 0.67630 0.80430 0.16240
C34 C 0.5565(4) 0.3780(4) 0.4264(3)
C35 C 0.2341(5) 0.6674(5) 0.4702(3)
C36 C 0.2848(4) 0.8702(4) 0.1518(3)
O12 O 0.6540(3) 0.5260(3) -0.00478(18)
C37 C -0.0305(4) 0.7297(4) 0.2323(2)
O13 O 0.4735(3) 0.3459(3) 0.50442(18)
C38 C 0.2560(5) 0.9474(5) 0.1409(3)
C39 C 0.2326(4) 0.3190(4) 0.3135(3)
O14 O -0.1596(3) 0.8231(2) 0.2340(2)
C40 C 0.8251(4) 0.5710(5) 0.2314(3)
H13 H 0.86700 0.55880 0.21020
C41 C 0.3711(4) 0.3630(4) 0.3810(3)
H14 H 0.33680 0.36530 0.40630
C42 C 0.8302(4) 0.5186(4) 0.2670(3)
H15 H 0.87470 0.47190 0.26880
C43 C 0.0100(4) 0.5987(4) 0.2535(2)
H16 H -0.00210 0.56140 0.26320
C44 C 0.4138(5) 0.7353(5) 0.0158(3)
C45 C 0.4300(4) 0.1742(4) 0.2687(3)
H17 H 0.44150 0.13270 0.29020
C46 C 0.3852(4) 0.9169(4) 0.1169(3)
H18 H 0.42050 0.93010 0.10440
C47 C 0.4806(4) 0.1699(4) 0.2335(3)
H19 H 0.52680 0.12500 0.23110
C48 C 0.5509(4) 0.8502(4) 0.2202(3)
O15 O 0.2800(3) 1.0445(3) 0.11442(19)
C49 C 0.0880(4) 0.5802(4) 0.2458(2)
C50 C 0.4401(5) 0.2980(4) 0.3768(3)
H20 H 0.45160 0.25770 0.39940
N25 N 0.1133(4) 0.8632(3) 0.1884(2)
H21 H 0.13820 0.81710 0.19940
C51 C 0.1929(4) 1.0869(4) 0.2747(3)
C52 C 0.1303(5) 0.7129(5) 0.3472(2)
C53 C 0.1600(5) 0.5930(5) 0.3690(3)
C54 C 0.6370(4) 0.6293(4) 0.1189(3)
H22 H 0.63450 0.66380 0.09380
C55 C 0.0533(5) 0.7449(5) 0.3596(3)
N26 N 0.4155(4) 0.8107(3) 0.4245(2)
H23 H 0.45170 0.76560 0.43150
C56 C 0.3100(6) 0.9686(4) 0.1233(3)
C57 C 0.6853(4) 0.3912(4) 0.0473(3)
H24 H 0.70190 0.40450 0.01730
N27 N 0.1899(3) 0.5849(4) 0.0762(2)
H25 H 0.23540 0.54860 0.07030
N28 N 0.1371(3) 0.8872(4) 0.3116(2)
H26 H 0.18320 0.86220 0.30050
C58 C 0.6354(4) 0.3577(4) 0.1358(3)
C59 C 0.7737(4) 0.3867(4) 0.2059(3)
H27 H 0.81560 0.33860 0.21040
C60 C 0.5936(5) 0.5560(4) 0.0198(3)
C61 C 0.5663(5) 0.2298(4) 0.3327(3)
O16 O -0.0447(3) 0.7192(3) 0.38592(19)
C62 C 0.0119(4) 0.8351(4) 0.2038(3)
C63 C 0.4050(4) 0.8419(5) 0.1308(3)
C64 C 0.7152(5) 0.3665(4) 0.2852(3)
O17 O 0.2860(3) 0.8310(3) 0.0181(2)
C65 C 0.3634(4) 0.4637(5) 0.4905(3)
C66 C 0.3281(4) 1.0470(4) 0.2537(2)
H28 H 0.31640 1.09750 0.25000
C67 C 0.2758(4) 0.7545(4) 0.4379(3)
C68 C -0.0879(5) 0.8070(4) 0.2253(3)
C69 C 0.5362(5) 0.6371(4) 0.0097(3)
C70 C 0.1645(4) 0.9884(4) 0.2959(3)
C71 C 0.1518(4) 0.7669(6) 0.3307(3)
C72 C 0.2443(4) 0.7230(5) 0.0627(2)
C73 C 0.2340(5) 0.8480(4) 0.1695(3)
C74 C -0.0458(4) 0.6726(4) 0.2463(2)
H29 H -0.09630 0.68470 0.25110
C75 C 0.3422(5) 0.8197(4) 0.4257(3)
C76 C 0.7008(4) 0.5608(5) 0.1240(3)
H30 H 0.74140 0.54910 0.10170
C77 C 0.4449(5) 0.4071(5) 0.4802(3)
C78 C 0.0837(5) 0.6148(5) 0.3830(3)
H31 H 0.06980 0.58030 0.39610
C79 C 0.3323(5) 0.7658(5) 0.0300(3)
C80 C 0.6984(4) 0.2989(4) 0.3878(4)
H32 H 0.74720 0.27200 0.37390
O18 O 0.1693(3) 0.7155(3) 0.4820(2)
C81 C 0.1407(4) 1.0650(4) 0.2890(3)
H33 H 0.09000 1.10120 0.29410
C82 C 0.4891(5) 0.7805(5) 0.1274(3)
C83 C 0.2171(5) 0.5121(5) 0.3728(3)
C84 C 0.6073(5) 0.3143(4) 0.4520(3)
H34 H 0.59300 0.29720 0.48130
O19 O -0.0092(3) 0.9598(3) 0.1785(3)
C85 C 0.0309(5) 0.6922(6) 0.3756(3)
C86 C 0.2059(4) 0.8198(5) 0.4368(3)
H35 H 0.16020 0.81930 0.44060
C87 C 0.6127(4) 0.2274(4) 0.2940(3)
H36 H 0.66150 0.18620 0.29040
C88 C 0.6347(4) 0.2849(5) 0.2141(4)
C89 C 0.1371(5) 0.5623(6) 0.0852(3)
C90 C 0.1583(5) 0.8945(5) 0.1726(3)
C91 C 0.7000(4) 0.3005(4) 0.1120(3)
H37 H 0.72630 0.25170 0.12580
C92 C 0.1793(5) 0.7919(4) 0.0623(3)
H38 H 0.17960 0.83720 0.05610
C93 C 0.2604(4) 0.1919(4) 0.3756(3)
H39 H 0.21660 0.20030 0.35490
H40 H 0.24430 0.23330 0.40040
C94 C 0.1811(4) 0.6583(4) 0.0750(3)
C95 C 0.6812(5) 0.2753(4) 0.4330(3)
H41 H 0.71850 0.23360 0.45100
C96 C -0.2186(4) 0.9007(4) 0.2349(3)
H42 H -0.22720 0.92150 0.19990
H43 H -0.20310 0.93020 0.25660
O20 O 0.3922(4) 0.9279(3) 0.4013(3)
C97 C 0.3200(5) 0.4381(5) 0.5156(3)
H44 H 0.34110 0.38730 0.52530
C98 C 0.0989(4) 1.2174(4) 0.2654(3)
H45 H 0.07920 1.22610 0.30070
H46 H 0.06900 1.20150 0.24450
C99 C 0.4376(6) 0.8631(6) 0.4138(3)
C100 C 0.0035(4) 0.8232(5) 0.3547(3)
H47 H -0.04780 0.84250 0.36270
C101 C 0.2175(4) 0.5635(6) 0.5093(3)
H48 H 0.16660 0.59840 0.51550
O21 O 0.7727(3) 0.3039(3) 0.2937(2)
C102 C 0.8818(4) 0.7079(5) 0.0954(3)
H49 H 0.92300 0.68690 0.12120
C103 C 0.1751(5) 0.9976(4) 0.1461(3)
H50 H 0.15510 1.04900 0.13840
C104 C 0.2920(5) 0.1172(4) 0.4038(3)
H51 H 0.31340 0.07630 0.37780
C105 C 0.5601(5) 0.6831(6) -0.0164(3)
H52 H 0.61050 0.66230 -0.02720
O22 O 0.6957(3) 0.2287(3) 0.2064(2)
C106 C 0.7232(4) 0.3199(5) 0.0670(3)
H53 H 0.76590 0.28320 0.04960
C107 C 0.8073(4) 0.7378(5) 0.1246(3)
H54 H 0.79800 0.78240 0.14470
H55 H 0.76580 0.75270 0.10010
C108 C -0.0662(5) 0.8603(5) 0.2104(3)
H56 H -0.10240 0.91100 0.20490
C109 C 0.2480(6) 0.4864(6) 0.5257(3)
H57 H 0.21780 0.47060 0.54330
C110 C -0.0724(4) 0.6678(5) 0.3950(3)
H58 H -0.05680 0.64530 0.42930
H59 H -0.05110 0.62710 0.36940
C111 C 0.5111(7) 0.7567(6) -0.0259(3)
H60 H 0.52620 0.78840 -0.04220
C112 C 0.3329(5) 1.0723(4) 0.1047(3)
H61 H 0.35510 1.05710 0.07020
H62 H 0.37360 1.05190 0.13020
O23 O 0.0410(3) 1.0093(3) 0.3213(3)
O24 O 0.0724(3) 0.6084(3) 0.0989(3)
C113 C 0.1631(4) 0.4777(5) 0.0780(4)
C114 C 0.4341(6) 0.7837(5) -0.0093(3)
H63 H 0.39750 0.83400 -0.01550
C115 C 0.6660(4) 0.1148(4) 0.3743(3)
H64 H 0.67950 0.07870 0.34590
H65 H 0.69870 0.13760 0.37280
C116 C 0.5210(6) 0.8372(5) 0.4208(4)
C117 C 0.4110(4) 0.4809(4) 0.1217(3)
H66 H 0.45610 0.44470 0.10380
H67 H 0.37220 0.51080 0.09670
H68 H 0.39320 0.45450 0.14380
C118 C 0.1285(5) 0.9724(5) 0.1617(3)
H69 H 0.07660 1.00590 0.16530
C119 C 0.2780(5) 0.8894(4) 0.4231(3)
H70 H 0.27900 0.93460 0.41780
C120 C 0.2092(5) 0.8858(5) 0.4295(3)
H71 H 0.16340 0.93130 0.42860
S3 S 0.9774(3) 0.8523(7) 0.5699(3)
C121 C 0.1118(5) 0.7897(5) 0.0718(3)
H72 H 0.06640 0.83530 0.07490
C122 C 0.0280(4) 0.8716(5) 0.3385(3)
H73 H -0.00600 0.92330 0.33450
C123 C 0.5702(4) 0.7612(4) 0.3923(3)
H74 H 0.56190 0.76860 0.35540
H75 H 0.55650 0.72420 0.40390
H76 H 0.62300 0.74330 0.39980
C124 C 0.0360(6) 0.8942(6) 0.1891(4)
C125 C 0.1068(5) 0.9632(6) 0.3106(3)
C126 C 0.1056(5) 0.8421(5) 0.3280(3)
C127 C 0.5159(4) 0.5905(4) 0.3757(3)
H77 H 0.55200 0.54640 0.39470
H78 H 0.48550 0.63050 0.39980
H79 H 0.54250 0.60730 0.35290
C128 C 0.8840(4) 0.3347(4) 0.1269(3)
H80 H 0.86110 0.30210 0.12800
H81 H 0.91970 0.32130 0.15560
C129 C 0.0923(5) 1.2874(5) 0.2444(4)
H82 H 0.11670 1.30330 0.27080
C130 C 0.1106(4) 0.7245(5) 0.0766(3)
H83 H 0.06530 0.72320 0.08080
C131 C 0.2364(5) 0.4316(5) 0.1074(3)
H84 H 0.25330 0.37830 0.10290
H85 H 0.22810 0.44410 0.14380
H86 H 0.27440 0.44290 0.09440
C132 C 0.8942(4) 0.6463(5) 0.0596(3)
H87 H 0.94290 0.62720 0.04300
H88 H 0.85490 0.66530 0.03360
H89 H 0.89280 0.60590 0.07870
C133 C 0.4007(4) 0.6599(4) 0.3116(3)
H90 H 0.36330 0.65840 0.28920
H91 H 0.43220 0.67400 0.29170
H92 H 0.37560 0.69670 0.33880
C134 C -0.2885(5) 0.9064(5) 0.2552(4)
H93 H -0.30490 0.88380 0.22770
C135 C 0.2249(5) 0.1145(4) 0.4309(3)
H94 H 0.24320 0.06640 0.44830
H95 H 0.18750 0.12050 0.40530
H96 H 0.20220 0.15500 0.45600
C136 C -0.1596(5) 0.7100(5) 0.3911(3)
H97 H -0.17410 0.73690 0.35770
C137 C -0.3518(4) 0.9850(4) 0.2591(4)
H98 H -0.34700 1.01530 0.23200
H99 H -0.35020 1.00580 0.29240
H100 H -0.39930 0.98520 0.25530
C138 C 0.8837(5) 0.7771(5) 0.0680(3)
H101 H 0.93170 0.75940 0.05060
H102 H 0.87730 0.81440 0.09360
H103 H 0.84320 0.79950 0.04290
S4 S 0.1490(7) 0.0252(3) 0.9295(3)
O25 O 0.0992(6) 0.6794(5) 0.6700(4)
C139 C 0.2313(5) 1.1930(5) 0.0666(4)
H104 H 0.19490 1.17530 0.06910
H105 H 0.25650 1.17860 0.03340
H106 H 0.20540 1.24750 0.06990
C140 C 0.2879(5) 1.1588(5) 0.1086(4)
H107 H 0.26160 1.17290 0.14230
C141 C 0.0146(4) 1.3521(4) 0.2412(4)
H108 H -0.01480 1.35040 0.27010
H109 H -0.00860 1.34930 0.20910
H110 H 0.01640 1.39880 0.24220
C142 C -0.1938(5) 0.7680(5) 0.4341(3)
H111 H -0.24790 0.79740 0.42920
H112 H -0.17210 0.80110 0.43330
H113 H -0.18320 0.74240 0.46710
C143 C 0.3522(5) 0.1053(4) 0.4399(3)
H114 H 0.37110 0.05660 0.45640
H115 H 0.33250 0.14460 0.46590
H116 H 0.39280 0.10690 0.42130
C144 C 0.3368(4) 0.5965(4) 0.1851(3)
H117 H 0.33430 0.63530 0.20810
H118 H 0.32330 0.56360 0.20400
H119 H 0.30190 0.61980 0.15680
C145 C 0.1031(5) 0.4604(5) 0.1040(5)
H120 H 0.11860 0.40740 0.09970
H121 H 0.05440 0.49080 0.08780
H122 H 0.09950 0.47230 0.14040
O26 O 0.3215(6) 0.8995(5) 0.8311(4)
C146 C 0.6758(6) 0.0748(5) 0.4259(4)
H123 H 0.65850 0.11220 0.45420
C147 C 0.5395(5) 0.8239(6) 0.4772(4)
H124 H 0.59240 0.80840 0.48230
H125 H 0.52940 0.78470 0.48950
H126 H 0.50870 0.87010 0.49610
C148 C 0.9254(5) 0.3263(6) 0.0730(4)
H127 H 0.88890 0.34170 0.04420
C149 C 0.1807(6) 0.4583(5) 0.0202(4)
H128 H 0.19740 0.40530 0.01480
H129 H 0.22020 0.46910 0.00950
H130 H 0.13570 0.48850 -0.00010
N29 N 0.5176(3) 0.2236(3) 0.1616(2)
H131 H 0.50700 0.26090 0.14080
H132 H 0.56000 0.18190 0.15860
C150 C 0.7695(4) 0.5332(4) 0.3011(3)
C151 C 0.4671(4) 0.2305(4) 0.1995(3)
N30 N 0.7745(3) 0.4827(3) 0.3363(2)
H133 H 0.73610 0.49230 0.35580
H134 H 0.81630 0.44040 0.33970
C152 C 0.3460(6) 1.1903(5) 0.1056(5)
H135 H 0.38250 1.16870 0.13330
H136 H 0.31890 1.24480 0.10890
H137 H 0.37200 1.17660 0.07270
C153 C 0.5364(5) 0.8967(5) 0.3980(4)
H138 H 0.52460 0.90210 0.36150
H139 H 0.58920 0.88190 0.40270
H140 H 0.50540 0.94450 0.41520
C154 C -0.1893(5) 0.6536(6) 0.3924(5)
H141 H -0.16640 0.61730 0.36470
H142 H -0.24360 0.68040 0.38810
H143 H -0.17670 0.62740 0.42530
C155 C -0.2848(7) 0.8655(7) 0.2983(5)
H144 H -0.33520 0.87730 0.30850
H145 H -0.26110 0.87810 0.32620
H146 H -0.25530 0.81210 0.29070
C156 C 0.1299(8) 1.2845(8) 0.2000(5)
H147 H 0.11890 1.33500 0.19050
H148 H 0.11390 1.26310 0.17260
H149 H 0.18370 1.25320 0.20560
C157 C 0.6279(8) 0.0367(6) 0.4245(5)
H150 H 0.63030 0.01370 0.45770
H151 H 0.64670 -0.00170 0.39790
H152 H 0.57610 0.07390 0.41700
O27? O 0.421(4) 0.986(3) 0.939(3)
C158 C 0.9614(7) 0.3733(8) 0.0743(5)
H153 H 0.98460 0.37100 0.04120
H154 H 0.99970 0.35510 0.10100
H155 H 0.92380 0.42500 0.08170
C159 C 0.9833(6) 0.2391(6) 0.0699(4)
H156 H 0.95610 0.21140 0.06570
H157 H 1.01260 0.22310 0.10150
H158 H 1.01680 0.22920 0.04080
C160 C 0.7625(6) 0.0172(6) 0.4327(4)
H159 H 0.78990 0.04470 0.43700
H160 H 0.78100 -0.01460 0.40240
H161 H 0.76980 -0.01380 0.46290
O28? O 0.1336(4) 0.9488(3) 0.7353(3)
O29? O 0.0513(3) 0.8666(4) 0.7650(3)
O30 O 0.210(1) 0.9423(6) 0.7498(9)
C161 C 0.2568(11) -0.0378(16) 0.9198(11)
O31 O 0.4100(12) 0.1230(13) 0.9553(8)
C162 C 0.123(3) -0.0487(16) 0.9446(12)
O32 O 0.1403(19) 0.0081(6) 1.0027(7)
O33 O 0.8964(14) 0.5882(13) 0.5505(9)
O34 O 1.0561(13) 0.865(3) 0.5610(16)
O35 O 0.0442(16) 0.7223(16) 0.5934(8)
O36 O 0.395(3) 0.9466(19) 0.8876(6)
O37 O 0.1130(9) 0.8675(11) 0.7946(14)
O38 O 0.0592(6) 0.7871(11) 0.7505(10)
O39 O 0.1386(10) 0.8839(9) 0.6928(10)
O40 O 0.3654(11) 1.0562(15) 0.9222(10)
C163 C 0.9899(8) 0.821(2) 0.5031(7)
C164 C 0.9460(17) 0.9511(9) 0.5423(12)
O41 O 0.0151(6) 0.5434(6) 0.5742(8)
O42? O 0.0246(8) 0.5954(11) 0.5445(7)
O43? O 0.4081(14) 0.9684(12) 0.9470(11)
O44? O 0.4624(7) 1.0012(9) 0.9384(8)
O45? O -0.0377(9) 0.6324(8) 0.5805(6)
#END
