
###########################################################################
#
#                 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 
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data_CSD_CIF_APUREJ
_audit_creation_date 2011-07-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD APUREJ
_database_code_depnum_ccdc_archive 'CCDC 797908'
_chemical_formula_sum 'C225.6 H232.1 Cl2.54 F9 N34 O35'
_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 15.820(3)
_cell_length_b 26.120(5)
_cell_length_c 30.170(6)
_cell_angle_alpha 81.06(3)
_cell_angle_beta 84.39(3)
_cell_angle_gamma 78.08(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
F 0.64
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
F1 F 0.6769(3) 0.6907(2) 0.30376(16)
F2 F 0.5516(3) 0.8748(2) 0.25559(16)
F3 F 0.4707(3) 0.7575(2) 0.37469(16)
F4 F 0.4922(3) 0.6083(2) 0.33956(16)
F5 F 0.3321(3) 0.7384(3) 0.15736(18)
F6 F 0.5535(3) 0.6131(2) 0.21330(18)
O1 O 0.8505(4) 0.5440(3) 0.1766(2)
N1 N 0.6114(4) 0.5904(3) 0.3970(2)
H1 H 0.58560 0.62090 0.38490
N2 N 0.6873(4) 0.5503(3) 0.2542(2)
F7 F 0.5589(4) 0.7215(3) 0.10494(19)
N3 N 0.5844(4) 0.6815(3) 0.4221(2)
F8 F 0.3207(3) 0.8639(2) 0.25146(18)
F9 F 0.4339(3) 0.8685(2) 0.12124(17)
O2 O 0.7169(4) 0.7239(3) 0.5183(2)
O3 O 0.7007(4) 0.5529(3) 0.4536(2)
O4 O 0.9070(4) 0.7188(3) 0.4395(2)
O5 O 0.9341(4) 0.7640(3) 0.3108(2)
N4 N 0.7128(4) 0.7652(3) 0.3491(2)
O6 O 0.7949(4) 0.7663(3) 0.1083(2)
N5 N 0.7601(4) 0.5900(3) 0.3109(2)
H2 H 0.71530 0.60280 0.29580
C1 C 0.8242(5) 0.6975(4) 0.3864(3)
O7 O 0.8590(4) 0.5136(3) 0.3261(2)
C2 C 0.7414(5) 0.6766(4) 0.3328(3)
N6 N 0.4365(5) 0.8587(3) 0.3871(3)
H3 H 0.42670 0.84900 0.36240
N7 N 0.4489(5) 0.5367(4) 0.2963(3)
N8 N 0.4539(4) 0.9664(3) 0.2168(2)
N9 N 0.6948(4) 0.9215(3) 0.1784(3)
H4 H 0.71660 0.88820 0.18200
N10 N 0.4655(5) 0.5843(4) 0.1527(3)
C3 C 0.8431(5) 0.7357(4) 0.4105(3)
C4 C 0.7585(5) 0.7144(4) 0.3569(3)
N11 N 0.6730(5) 0.7718(3) 0.1504(3)
H5 H 0.66130 0.75140 0.13310
N12 N 0.8385(4) 0.6943(4) 0.2157(3)
C5 C 0.7839(5) 0.6235(4) 0.3366(3)
O8 O 0.6945(4) 0.8873(3) 0.3889(3)
C6 C 0.6005(5) 0.5477(4) 0.3765(3)
N13 N 0.6582(4) 0.9061(3) 0.1110(3)
C7 C 0.7332(5) 0.7985(4) 0.3731(3)
N14 N 0.3881(4) 0.9683(4) 0.1393(3)
H6 H 0.41560 0.94220 0.15660
N15 N 0.3377(5) 0.9118(4) 0.3223(3)
O9 O 0.7777(4) 0.8117(3) 0.1674(2)
C8 C 0.6126(5) 0.7466(4) 0.4649(3)
C9 C 0.5787(6) 0.5637(4) 0.2039(3)
C10 C 0.5369(6) 0.5568(4) 0.3464(3)
C11 C 0.5161(6) 0.5200(5) 0.3232(3)
N16 N 0.6302(4) 0.8654(3) 0.3317(2)
H7 H 0.62670 0.83920 0.31830
O10 O 0.3342(5) 1.0563(3) 0.1349(2)
C12 C 0.6751(5) 0.7063(4) 0.4879(3)
N17 N 0.4508(5) 0.7377(4) 0.0411(3)
H8 H 0.44230 0.75430 0.06410
O11 O 0.2473(4) 0.9432(3) -0.0454(2)
C13 C 0.7984(6) 0.5400(4) 0.3067(3)
C14 C 0.5711(5) 0.7321(4) 0.4321(3)
O12 O 0.5544(4) 0.9147(3) -0.0127(2)
O13 O 0.2384(5) 0.6420(3) 0.3442(3)
C15 C 0.4892(5) 0.9662(4) 0.2562(3)
N18 N 0.3943(5) 0.8358(4) 0.0467(3)
N19 N 0.6841(5) 0.6348(4) 0.1212(3)
C16 C 0.6566(5) 0.5912(4) 0.4332(3)
N20 N 0.7967(4) 0.8681(4) 0.2472(2)
C17 C 0.7501(6) 0.7851(4) 0.1436(4)
C18 C 0.2792(5) 0.9145(4) 0.2522(4)
N21 N 0.6367(5) 0.8803(4) 0.0454(3)
H9 H 0.67060 0.85170 0.05600
C19 C 0.7810(6) 0.6854(4) 0.5438(3)
H10 H 0.82790 0.67030 0.52370
H11 H 0.75480 0.65710 0.56040
C20 C 0.5662(5) 0.7459(4) 0.2093(3)
H12 H 0.60890 0.72190 0.22750
H13 H 0.55060 0.72630 0.18760
C21 C 0.1278(6) 0.4758(4) 0.4243(4)
C22 C 0.6205(5) 0.9203(4) 0.0730(3)
C23 C 0.2302(6) 0.9384(5) 0.2168(4)
C24 C 0.9227(6) 0.6055(5) 0.2291(3)
H14 H 0.93340 0.57030 0.22430
Cl1? Cl 0.8601(5) 0.3695(4) 0.3719(3)
N22 N 0.2243(5) 0.9089(4) 0.1831(3)
H15 H 0.25680 0.87800 0.18550
C25 C 0.5115(5) 0.7711(4) 0.4076(3)
O14 O 0.0817(5) 0.8505(5) 0.0232(3)
C26 C 0.5674(7) 0.4694(5) 0.3305(3)
C27 C 0.5366(6) 0.8364(4) 0.4484(3)
H16 H 0.52630 0.87150 0.45350
C28 C 0.6481(6) 0.5308(4) 0.2240(3)
C29 C 0.6896(5) 0.6565(4) 0.4785(3)
H17 H 0.72980 0.63000 0.49340
C30 C 0.6417(5) 0.6457(4) 0.4451(3)
O15 O 0.3975(5) 0.7432(4) -0.0270(3)
N23 N 0.8629(4) 0.7622(4) 0.2490(3)
H18 H 0.82950 0.78200 0.22970
N24 N 0.3096(5) 0.6897(4) 0.4361(3)
H19 H 0.31170 0.67160 0.41440
C31 C 0.2871(5) 0.9389(4) 0.2885(4)
C32 C 0.8680(5) 0.6449(4) 0.3920(3)
H20 H 0.91050 0.63430 0.41250
N25 N 0.3422(5) 0.6532(5) 0.1149(3)
H21 H 0.37170 0.65510 0.13690
C33 C 0.7546(6) 0.5184(4) 0.2731(3)
C34 C 0.5395(5) 0.9177(4) 0.2765(3)
C35 C 0.6488(5) 0.9416(4) 0.1395(3)
N26 N 0.8034(5) 0.6323(4) 0.1784(3)
H22 H 0.76440 0.65830 0.16800
C36 C 0.8146(6) 0.7147(4) 0.5757(3)
H23 H 0.84260 0.74200 0.55780
O16 O 0.6757(6) 0.9964(4) 0.2113(2)
C37 C 0.9392(6) 0.7579(5) 0.4576(4)
H24 H 0.89420 0.77670 0.47660
H25 H 0.95760 0.78320 0.43340
C38 C 0.6497(6) 0.4956(4) 0.3829(3)
H26 H 0.69310 0.48680 0.40300
C39 C 0.2786(6) 0.5816(5) 0.5023(4)
H27 H 0.23030 0.59500 0.48400
H28 H 0.26560 0.59400 0.53100
H29 H 0.28950 0.54370 0.50640
C40 C 0.2963(6) 0.9051(6) -0.0175(3)
C41 C 0.7969(5) 0.7868(4) 0.4040(3)
H30 H 0.80770 0.81250 0.41960
N27 N 0.2288(5) 0.8334(5) 0.1342(3)
C42 C 0.8486(6) 0.8438(5) 0.2796(3)
C43 C 0.3677(5) 0.8862(5) 0.0517(3)
C44 C 0.7501(7) 0.4474(5) 0.2323(3)
C45 C 0.0418(6) 0.4375(5) 0.4867(4)
H31 H 0.03530 0.42360 0.51680
C46 C 0.9541(6) 0.6751(5) 0.2658(3)
H32 H 0.98610 0.68670 0.28520
C47 C 0.3894(5) 0.9044(5) 0.0911(3)
C48 C 0.5797(6) 0.9143(4) 0.3163(3)
C49 C 0.2805(7) 0.4461(5) 0.3927(4)
N28 N 0.3308(7) 0.6861(5) 0.3096(4)
H33 H 0.36890 0.65880 0.31850
C50 C 0.3579(6) 0.6008(5) 0.4792(3)
C51 C 0.3723(6) 0.8197(5) 0.0106(3)
C52 C 0.7416(6) 0.5897(5) 0.1291(3)
C53 C 0.8499(5) 0.6086(4) 0.3679(3)
H34 H 0.88080 0.57400 0.37190
C54 C 0.3230(6) 0.8533(6) -0.0236(3)
H35 H 0.30970 0.84060 -0.04860
O17 O 0.1292(4) 0.9664(4) 0.1370(2)
O18 O 0.2005(6) 1.0653(4) 0.3261(3)
C55 C 0.6335(7) 0.4581(5) 0.3597(3)
H36 H 0.66750 0.42440 0.36350
C56 C 0.4930(6) 0.8220(4) 0.4153(3)
C57 C 0.6031(6) 0.9928(4) 0.1303(4)
H37 H 0.59850 1.01690 0.15040
Cl2 Cl 0.6935(7) 0.1100(4) 0.2576(3)
C58 C 0.6846(6) 0.8551(5) 0.3658(4)
C59 C 0.4779(6) 1.0099(5) 0.2794(4)
C60 C 0.8866(6) 0.7863(4) 0.2812(3)
C61 C 0.1789(6) 0.8781(7) 0.1189(4)
C62 C 0.5333(6) 0.5478(5) 0.1728(3)
C63 C 0.3405(6) 0.9373(5) 0.3565(4)
C64 C -0.0149(6) 0.4613(4) 0.4152(4)
H38 H -0.05970 0.46400 0.39670
C65 C 0.0606(7) 0.4780(4) 0.3982(3)
H39 H 0.06600 0.49140 0.36790
C66 C 0.2213(6) 0.9281(5) -0.0856(3)
H40 H 0.19200 0.89840 -0.07750
H41 H 0.27200 0.91740 -0.10540
O19 O 0.4146(6) 1.0984(3) 0.2827(3)
O20 O 0.3168(5) 0.5958(4) 0.0717(3)
C67 C -0.0228(6) 0.4409(5) 0.4591(4)
H42 H -0.07310 0.42900 0.47070
C68 C 0.6282(6) 0.6363(5) 0.0890(4)
C69 C 0.3658(6) 0.9557(5) 0.0998(3)
N29 N 0.3179(8) 0.5626(7) 0.2438(3)
H43 H 0.33220 0.58000 0.26280
C70 C 0.1169(7) 0.4547(4) 0.4700(3)
H44 H 0.16080 0.45240 0.48900
C71 C 0.7643(6) 0.9201(5) 0.2473(3)
C72 C 0.7880(6) 0.4673(4) 0.2629(3)
H45 H 0.83600 0.44700 0.27690
C73 C 0.5649(7) 0.6821(5) 0.0799(3)
C74 C 0.3735(6) 1.0149(5) 0.1547(3)
O21 O 0.6004(6) 0.3836(4) 0.3097(3)
C75 C 0.5071(7) 0.6892(5) 0.0475(3)
C76 C 0.2414(7) 0.9906(5) 0.2889(4)
C77 C 0.6765(7) 0.4792(4) 0.2125(3)
C78 C 0.6076(6) 0.8794(5) 0.0049(3)
C79 C 0.8042(6) 0.5856(6) 0.1639(3)
C80 C 0.7398(6) 0.8383(5) -0.0364(4)
H46 H 0.76750 0.80880 -0.05140
H47 H 0.77290 0.84020 -0.01190
H48 H 0.73650 0.87030 -0.05730
O22 O 0.7742(6) 0.4003(4) 0.2178(3)
C81 C 0.5712(6) 0.9702(5) 0.0602(4)
H49 H 0.54430 0.97870 0.03320
C82 C 0.8835(7) 0.7746(6) 0.1010(5)
H50 H 0.88450 0.81190 0.09270
H51 H 0.91430 0.76170 0.12810
N30 N 0.2388(6) 0.7565(5) 0.3881(4)
C83 C 0.3194(5) 0.9254(5) 0.0202(3)
C84 C 0.5942(6) 0.7992(4) 0.4734(3)
H52 H 0.62110 0.80890 0.49600
O23 O 0.4017(6) 0.9284(4) 0.4278(3)
C85 C 0.3919(7) 1.0589(5) 0.2195(4)
H53 H 0.35740 1.08960 0.20620
C86 C 0.6064(7) 0.7889(5) 0.1848(4)
H54 H 0.63180 0.80450 0.20620
H55 H 0.56170 0.81610 0.17070
C87 C 0.2029(7) 0.5363(5) 0.3692(5)
H56 H 0.17630 0.52650 0.34500
H57 H 0.25980 0.54280 0.35770
C88 C 0.5645(6) 1.0066(5) 0.0899(4)
H58 H 0.53350 1.04070 0.08260
C89 C 0.5495(9) 0.4315(7) 0.3044(4)
O24 O 0.5191(7) 0.4257(5) 0.1324(3)
O25 O 0.6920(5) 0.5099(4) 0.0481(3)
C90 C 0.4094(5) 1.0128(4) 0.1994(3)
C91 C 0.5587(7) 0.4946(5) 0.1634(3)
C92 C 0.2864(7) 0.7000(7) 0.0993(4)
C93 C 0.3180(6) 0.9933(5) 0.0662(3)
H59 H 0.30180 1.02870 0.07030
C94 C 0.2971(7) 0.9892(5) 0.3617(4)
H60 H 0.30250 1.00440 0.38690
N31 N 0.0994(8) 0.817(1) 0.2538(9)
C95 C 0.3524(7) 0.4255(5) 0.4196(4)
H61 H 0.35850 0.44070 0.44470
C96 C 0.4269(7) 1.0575(5) 0.2590(4)
C97 C 0.8369(7) 0.9237(6) 0.3119(3)
H62 H 0.84970 0.94210 0.33360
C98 C 0.2457(7) 1.0164(6) 0.3273(5)
C99 C 0.2126(7) 0.4920(5) 0.4069(4)
H63 H 0.23490 0.50430 0.43170
C100 C 0.8709(7) 0.8707(5) 0.3123(4)
H64 H 0.90840 0.85290 0.33400
N32 N 0.2224(8) 0.6406(9) 0.2267(4)
C101 C 0.6297(7) 0.5951(5) 0.0626(4)
C102 C 0.3561(7) 0.6070(7) 0.1010(4)
C103 C 0.5698(8) 0.6019(6) 0.0300(4)
H65 H 0.56950 0.57460 0.01360
C104 C 0.3372(8) 0.6612(6) 0.4754(4)
C105 C 0.2304(6) 0.7934(7) 0.1094(4)
C106 C 0.4239(7) 0.5665(6) 0.1236(3)
C107 C 0.1867(7) 0.9916(5) 0.2182(4)
H66 H 0.15380 1.00920 0.19450
C108 C 0.7485(6) 0.5444(5) 0.1063(3)
H67 H 0.78900 0.51360 0.11370
C109 C 0.1294(7) 0.8479(8) 0.0581(5)
N33 N 0.1660(6) 0.8153(5) 0.3333(5)
H68 H 0.17280 0.78880 0.31870
C110 C 0.6552(8) 0.7793(5) 0.0140(4)
H69 H 0.59830 0.77500 0.02600
H70 H 0.68990 0.78020 0.03820
H71 H 0.68150 0.75030 -0.00190
C111 C 0.1919(7) 1.0165(5) 0.2522(4)
H72 H 0.16290 1.05140 0.25230
C112 C 0.9377(8) 0.6861(7) 0.0770(5)
H73 H 0.88190 0.67620 0.08570
H74 H 0.97190 0.67650 0.10300
C113 C 0.4327(7) 0.5790(6) 0.5098(4)
H75 H 0.44620 0.54120 0.51200
H76 H 0.41600 0.58910 0.53910
H77 H 0.48260 0.59310 0.49730
C114 C 0.3957(7) 0.9082(5) 0.3950(4)
C115 C 0.1797(6) 0.7958(7) 0.0708(4)
C116 C 0.5164(7) 1.0055(5) 0.3200(4)
H78 H 0.50830 1.03490 0.33490
O26 O 0.3482(7) 0.4825(6) 0.2192(3)
C117 C 0.1743(6) 0.9214(6) 0.1464(4)
C118 C 1.0155(9) 0.7297(6) 0.4848(5)
H79 H 0.99220 0.70920 0.51150
C119 C 0.5949(7) 0.8294(5) -0.0567(4)
H80 H 0.53770 0.82550 -0.04500
H81 H 0.62130 0.79990 -0.07210
H82 H 0.59170 0.86150 -0.07740
N34 N 0.1319(9) 0.7238(10) 0.2142(6)
H83 H 0.15060 0.72860 0.23880
C120 C 0.4448(8) 0.7186(5) 0.2636(4)
H84 H 0.44070 0.69550 0.24200
H85 H 0.48290 0.69840 0.28610
C121 C 0.8822(8) 0.6761(5) 0.6029(4)
H86 H 0.90430 0.69430 0.62310
H87 H 0.92870 0.66130 0.58300
H88 H 0.85630 0.64840 0.61990
C122 C 0.3825(7) 0.5807(5) 0.4342(4)
H89 H 0.33620 0.59430 0.41460
H90 H 0.39270 0.54280 0.43860
H91 H 0.43410 0.59230 0.42080
C123 C 0.3590(9) 0.7338(6) 0.2856(5)
H92 H 0.36090 0.75800 0.30670
H93 H 0.31840 0.75150 0.26340
C124 C 0.7079(6) 0.9485(5) 0.2097(4)
C125 C 0.1465(8) 0.5883(5) 0.3840(5)
H94 H 0.08700 0.58380 0.39020
H95 H 0.16690 0.59460 0.41160
C126 C 0.2821(5) 0.7432(6) 0.1219(4)
C127 C 0.2363(7) 0.7063(7) 0.0636(4)
H96 H 0.23730 0.67740 0.04890
C128 C 0.1855(8) 0.7528(8) 0.0490(4)
H97 H 0.15410 0.75580 0.02390
C129 C 0.4863(7) 0.7633(5) 0.2395(4)
H98 H 0.44400 0.78780 0.22140
H99 H 0.50210 0.78220 0.26170
C130 C 0.1497(7) 0.6354(5) 0.3490(5)
H100 H 0.13170 0.62950 0.32070
H101 H 0.11180 0.66660 0.35850
C131 C 0.6928(7) 0.5480(6) 0.0729(4)
O27 O 0.1919(6) 0.7190(4) 0.3029(4)
C132 C 0.2491(9) 0.6845(6) 0.3175(5)
C133 C 0.4357(8) 0.4984(8) 0.2739(4)
C134 C 1.0786(8) 0.6948(6) 0.4633(6)
H102 H 1.12150 0.67730 0.48390
H103 H 1.10550 0.71400 0.43800
H104 H 1.05250 0.66910 0.45310
C135 C 0.7830(7) 0.9489(5) 0.2784(4)
H105 H 0.75970 0.98480 0.27680
C136 C 0.6282(8) 0.4621(5) 0.1827(3)
H106 H 0.64440 0.42770 0.17600
C137 C 0.4396(9) 0.5132(7) 0.1147(4)
H107 H 0.40700 0.50280 0.09500
C138 C 0.5662(7) 0.9582(5) 0.3386(4)
H108 H 0.59050 0.95600 0.36590
C139 C 0.4836(10) 0.4468(8) 0.2768(4)
H109 H 0.47030 0.42310 0.25980
C140 C 0.0456(8) 0.4635(6) 0.2681(5)
H110 H 0.00100 0.48830 0.27920
C141 C 0.1909(9) 1.0888(6) 0.3660(6)
H111 H 0.24460 1.09860 0.37110
H112 H 0.17590 1.06410 0.39160
C142 C 0.4073(6) 0.7634(5) 0.0056(4)
C143 C 0.4077(8) 0.3616(6) 0.3705(6)
H113 H 0.45030 0.33340 0.36300
C144 C 0.2052(8) 0.8052(10) 0.3744(7)
C145 C 0.9699(6) 0.6245(6) 0.2572(4)
H114 H 1.01520 0.60090 0.27100
C146 C 0.2967(6) 0.9773(5) 0.0287(4)
H115 H 0.26560 1.00230 0.00780
C147 C 0.3400(9) 0.3811(6) 0.3430(4)
H116 H 0.33650 0.36650 0.31720
C148 C 0.9238(8) 0.7446(7) 0.0640(5)
H117 H 0.97910 0.75450 0.05390
H118 H 0.88700 0.75460 0.03890
C149 C 0.9520(12) 0.6953(6) -0.0387(6)
H119 H 1.00140 0.70990 -0.04100
C150 C 0.2755(7) 0.4244(5) 0.3555(4)
H120 H 0.22920 0.43800 0.33750
C151 C 0.5734(14) 0.1844(10) 0.1296(6)
H121 H 0.54010 0.20100 0.10580
C152 C 0.9262(11) 0.6647(6) -0.0004(5)
O28 O 0.0487(6) 0.7650(8) 0.1584(4)
C153 C 0.1277(6) 0.8881(7) 0.0818(4)
H122 H 0.09380 0.92130 0.07390
C154 C 0.2493(14) 0.5895(12) 0.2170(6)
C155 C 0.0232(8) 0.8985(8) 0.0083(5)
H123 H 0.05430 0.92470 -0.00810
H124 H -0.01100 0.91300 0.03350
C156 C 0.7449(8) 0.7404(6) 0.6054(4)
H125 H 0.76900 0.75830 0.62520
H126 H 0.71620 0.71430 0.62280
H127 H 0.70410 0.76560 0.58760
C157 C 0.5484(10) 0.1444(8) 0.1567(5)
H128 H 0.49860 0.13320 0.15150
O29 O 0.3438(11) 0.6830(5) 0.5066(4)
C158 C 0.5105(7) 0.6493(6) 0.0218(4)
H129 H 0.47300 0.65410 -0.00110
C159 C 0.3635(10) 0.5133(10) 0.2432(5)
C160 C 0.5026(9) 0.4788(6) 0.1358(4)
C161 C 0.2109(13) 0.8438(10) 0.3997(10)
H130 H 0.18670 0.87880 0.38970
C162 C 0.7454(10) 0.4582(7) 0.0600(5)
H131 H 0.73310 0.44560 0.09150
H132 H 0.80600 0.46060 0.05560
C163 C 0.0115(14) 0.8589(19) 0.1916(11)
H133 H -0.00760 0.85760 0.16370
C164 C 0.4133(8) 0.3824(6) 0.4079(5)
H134 H 0.45870 0.36770 0.42630
C165 C 0.3697(10) 1.1501(5) 0.2634(5)
H135 H 0.30940 1.14920 0.26080
H136 H 0.39550 1.15970 0.23350
C166 C 0.8625(13) 0.3711(8) 0.2265(6)
H137 H 0.85880 0.33710 0.24410
H138 H 0.88880 0.39050 0.24450
O30 O 0.1031(9) 0.9031(7) 0.3304(7)
C167 C 0.2785(7) 0.7434(6) 0.4255(5)
C168 C 1.052(1) 0.7758(7) 0.5018(7)
H139 H 1.00630 0.79700 0.51810
H140 H 1.07370 0.79750 0.47640
H141 H 1.09800 0.76030 0.52120
C169 C 0.4517(12) 0.4048(7) 0.1159(6)
H142 H 0.44900 0.41520 0.08370
H143 H 0.39580 0.41800 0.13050
C170 C 0.1259(14) 0.6511(16) 0.1679(8)
H144 H 0.08140 0.67180 0.15130
C171 C 0.2892(10) 0.7775(7) 0.4524(7)
H145 H 0.31950 0.76640 0.47820
C172 C 0.5952(11) 0.3456(7) 0.2808(5)
H146 H 0.60280 0.36090 0.24960
H147 H 0.53870 0.33590 0.28560
C173 C 0.9842(10) 0.6538(8) 0.0388(5)
H148 H 1.03540 0.66890 0.02780
C174 C 0.0607(12) 0.8151(15) 0.2139(11)
C175 C 0.8540(16) 0.6420(8) 0.0044(7)
H149 H 0.84200 0.62070 0.03100
C176 C 0.0685(12) 0.4165(7) 0.2902(5)
H150 H 0.03780 0.40570 0.31670
C177 C 0.8575(5) 0.6441(5) 0.2084(3)
Cl3 Cl 0.2749(11) 0.3616(5) 0.2149(7)
C178 C 0.162(2) 0.9736(9) -0.1091(8)
H151 H 0.11310 0.96380 -0.08970
C179 C 0.3753(16) 1.1898(6) 0.2922(6)
H152 H 0.35030 1.17960 0.32250
C180 C 0.6604(19) 0.3001(8) 0.2902(8)
H153 H 0.71530 0.31180 0.29050
C181 C -0.0953(10) 0.9338(8) -0.0425(6)
H154 H -0.11890 0.95430 -0.01880
H155 H -0.14150 0.92510 -0.05640
H156 H -0.06260 0.95390 -0.06450
C182 C 0.8933(14) 0.7030(7) -0.0763(6)
H157 H 0.90700 0.72340 -0.10320
C183 C 0.1286(15) 0.9549(7) -0.1499(6)
H158 H 0.13720 0.91700 -0.14560
H159 H 0.15980 0.96670 -0.17720
H160 H 0.06800 0.96960 -0.15180
C184 C 0.0296(10) 0.9057(10) 0.2476(9)
H161 H 0.02050 0.93810 0.25830
C185 C 0.1396(11) 1.0213(10) -0.1004(6)
H162 H 0.08820 1.03830 -0.11530
H163 H 0.18540 1.04020 -0.11080
H164 H 0.12830 1.02100 -0.06850
C186? C 0.9104(15) 0.292(2) 0.3401(8)
C187 C 0.4752(14) 0.3445(8) 0.1268(7)
H165 H 0.53150 0.33210 0.11140
C188 C 0.6440(17) 0.2012(8) 0.1354(7)
H166 H 0.66100 0.22840 0.11510
C189 C 0.1555(16) 0.6024(18) 0.1592(9)
H167 H 0.13360 0.59060 0.13600
C190 C -0.0082(16) 0.9015(18) 0.2091(16)
H168 H -0.04800 0.92990 0.19600
C191 C 0.7266(15) 0.4184(11) 0.0303(7)
H169 H 0.74480 0.42990 -0.00100
C192 C -0.0343(14) 0.8814(13) -0.0224(7)
H170 H -0.07300 0.86280 -0.00160
C193 C 0.2176(10) 0.5688(10) 0.1838(5)
H171 H 0.23760 0.53410 0.17850
C194 C 0.1808(11) 0.3990(11) 0.2356(8)
C195 C 0.2517(13) 0.8320(8) 0.4395(8)
H172 H 0.25460 0.85790 0.45690
C196 C 0.6413(15) 0.2700(9) 0.3374(10)
H173 H 0.68820 0.24080 0.34410
H174 H 0.58870 0.25700 0.33770
H175 H 0.63520 0.29340 0.35950
C197 C 0.5955(14) 0.1197(8) 0.1922(7)
H176 H 0.57790 0.09060 0.20950
C198 C 0.1428(19) 0.3814(8) 0.2726(7)
H177 H 0.16220 0.34770 0.28750
C199 C 0.6941(16) 0.1783(12) 0.1724(12)
C200? C 0.7766(17) 0.2990(8) 0.4291(9)
C201 C 0.8009(16) 0.6509(8) -0.0294(10)
H178 H 0.75040 0.63720 -0.02470
C202 C 0.664(2) 0.1342(10) 0.2037(8)
C203 C 0.6330(18) 0.4178(13) 0.0329(9)
H179 H 0.62260 0.39440 0.01340
H180 H 0.60150 0.45280 0.02370
H181 H 0.61410 0.40590 0.06320
C204 C 0.0894(14) 0.4743(9) 0.2287(9)
H182 H 0.07480 0.50850 0.21370
C205 C 0.8188(15) 0.6811(8) -0.0732(7)
H183 H 0.78370 0.68530 -0.09700
C206? C 0.8950(11) 0.2148(8) 0.3429(7)
C207 C 0.8869(5) 0.7082(4) 0.2436(3)
C208 C 0.6489(6) 0.8315(4) -0.0185(3)
C209 C 0.1591(11) 0.6750(15) 0.2026(7)
C210 C 0.1198(11) 1.1371(6) 0.3602(6)
H184 H 0.06700 1.12590 0.35430
C211 C 0.1189(10) 0.8611(11) 0.3133(11)
C212 C 0.081(1) 0.7655(16) 0.1936(8)
C213 C 0.0826(12) 0.8605(11) 0.2708(11)
C214 C 0.1023(10) 1.1611(6) 0.4034(5)
H185 H 0.05510 1.19080 0.40020
H186 H 0.15320 1.17260 0.40980
H187 H 0.08770 1.13520 0.42750
C215 C 0.408(1) 0.3208(6) 0.1093(5)
H188 H 0.42370 0.28300 0.11500
H189 H 0.40460 0.33180 0.07750
H190 H 0.35270 0.33240 0.12450
C216 C 0.1413(15) 1.1740(8) 0.3224(7)
H191 H 0.14880 1.15760 0.29560
H192 H 0.19410 1.18450 0.32700
H193 H 0.09540 1.20450 0.31940
C217 C 0.671(2) 0.2635(10) 0.2528(10)
H194 H 0.68560 0.28280 0.22430
H195 H 0.61770 0.25190 0.25150
H196 H 0.71630 0.23340 0.25970
C218 C 0.4814(15) 0.3271(5) 0.1765(5)
H197 H 0.52700 0.34060 0.18680
H198 H 0.49380 0.28920 0.18240
H199 H 0.42750 0.34040 0.19220
C219 C 0.3255(15) 1.2427(5) 0.2728(5)
H200 H 0.26500 1.24200 0.27370
H201 H 0.34690 1.25120 0.24220
H202 H 0.33390 1.26890 0.29020
O31 O 0.917(2) 0.0721(14) 0.281(2)
C220? C 0.187(3) 0.189(4) 0.1740(12)
C221 C 0.470(2) 1.1923(12) 0.2945(12)
H203 H 0.47380 1.21730 0.31400
H204 H 0.49370 1.20310 0.26500
H205 H 0.50090 1.15800 0.30610
C222 C 0.787(2) 0.3597(10) 0.0465(8)
H206 H 0.84670 0.36230 0.04380
H207 H 0.77810 0.33480 0.02790
H208 H 0.77030 0.34780 0.07730
C223? C 0.040(3) 0.1454(19) 0.1900(9)
O32 O 0.075(2) 0.3100(8) 0.2874(7)
C224 C 0.899(2) 0.391(1) 0.1404(6)
H209 H 0.94440 0.37860 0.11870
H210 H 0.89490 0.42810 0.14030
H211 H 0.84510 0.38460 0.13260
O33 O 0.434(3) 0.792(3) 0.5608(9)
C225 C 0.1533(14) 0.4402(10) 0.208(1)
C226 C -0.0017(4) 0.8462(3) -0.0544(2)
H212 H 0.02970 0.81370 -0.03940
H213 H 0.03630 0.86190 -0.07680
H214 H -0.04910 0.83920 -0.06860
C227 C 0.9192(4) 0.3622(3) 0.1860(2)
H215 H 0.98060 0.34850 0.19070
O34 O 0.8815(4) 0.9058(3) 0.4456(2)
C228? C 0.2451(4) 0.1955(3) 0.1642(2)
C229? C 0.0939(4) 0.2257(3) 0.2046(2)
O35 O 0.6668(4) 0.9154(3) 0.5245(2)
C230? C 0.8552(4) 0.2916(3) 0.3778(2)
C231? C 0.7896(4) 0.2499(3) 0.4151(2)
C232? C 0.8402(4) 0.2011(3) 0.3798(2)
Cl4 Cl 0.1927(4) 0.4321(3) 0.1480(2)
Cl5 Cl 0.8048(4) 0.1983(3) 0.1650(2)
C233? C 0.1434(4) 0.1336(3) 0.1612(2)
C234 C 0.9773(4) 0.0345(3) 0.3246(2)
C235? C 0.0581(4) 0.1949(3) 0.2017(2)
C236 C 1.0165(8) 0.5990(3) 0.0561(4)
C237 C 0.9812(6) 0.5695(4) 0.0930(4)
H216 H 0.93380 0.58540 0.11020
C238 C 1.0168(9) 0.5163(4) 0.1043(5)
H217 H 0.99320 0.49660 0.12900
C239 C 1.0877(9) 0.4926(3) 0.0787(4)
H218 H 1.11160 0.45700 0.08620
C240 C 1.1230(4) 0.5221(3) 0.04178(15)
H219 H 1.17050 0.50620 0.02460
C241 C 1.0874(8) 0.5753(3) 0.0305(4)
H220 H 1.11100 0.59500 0.00590
C242 C 0.870(4) 0.324(2) 0.169(3)
H221 H 0.86200 0.29650 0.19320
H222 H 0.90330 0.30920 0.14440
H223 H 0.81480 0.34340 0.15980
#END
