
###########################################################################
#
#                 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 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
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###########################################################################

data_CSD_CIF_APURIN
_audit_creation_date 2011-07-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD APURIN
_database_code_depnum_ccdc_archive 'CCDC 797909'
_chemical_formula_sum 'C226 H269.2 Cl5.49 F9 N36 O50'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 40.797(8)
_cell_length_b 32.399(7)
_cell_length_c 42.089(8)
_cell_angle_alpha 90
_cell_angle_beta 114.82(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
F 0.64
N 0.68
O 0.59
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.21699(14) 0.28438(15) 0.99669(15)
C2 C 0.31972(18) 0.50924(18) 0.96474(18)
H1 H 0.30340 0.51000 0.94130
C3 C 0.23255(14) 0.34154(16) 0.96696(15)
C4 C 0.41384(15) 0.35412(16) 1.15893(15)
C5 C 0.21123(14) 0.23048(16) 1.03745(17)
C6 C 0.19487(16) 0.44346(17) 0.97441(17)
C7 C 0.44606(15) 0.29446(17) 1.17453(15)
C8 C 0.38465(15) 0.41985(18) 1.23211(16)
C9 C 0.23764(14) 0.31758(14) 0.99707(14)
C10 C 0.26546(17) 0.25036(15) 1.13008(17)
C11 C 0.14909(16) 0.45198(19) 0.90348(17)
H2 H 0.13390 0.45480 0.87980
C12 C 0.31899(17) 0.56255(15) 1.06924(17)
C13 C 0.44711(16) 0.46268(17) 1.17105(18)
C14 C 0.43531(16) 0.51118(17) 1.1286(2)
C15 C 0.18962(14) 0.27127(16) 0.96397(16)
H3 H 0.17600 0.24780 0.96280
C16 C 0.37820(16) 0.45145(17) 1.20771(16)
C17 C 0.23013(18) 0.53674(18) 0.95499(17)
C18 C 0.34772(18) 0.58051(16) 1.09816(18)
C19 C 0.3056(2) 0.28063(17) 1.18662(18)
C20 C 0.41445(18) 0.27027(19) 1.16158(18)
H4 H 0.41560 0.24160 1.16330
C21 C 0.44001(16) 0.41999(16) 1.18235(17)
C22 C 0.42165(17) 0.49623(19) 1.24971(18)
H5 H 0.43430 0.52100 1.25530
C23 C 0.14416(16) 0.41924(18) 0.92243(17)
C24 C 0.5355(2) 0.2348(2) 1.20643(19)
C25 C 0.41576(15) 0.3973(2) 1.29332(17)
C26 C 0.42827(17) 0.4667(2) 1.27544(19)
H6 H 0.44510 0.47230 1.29810
C27 C 0.18849(19) 0.56154(18) 1.0200(2)
C28 C 0.15638(19) 0.3047(2) 1.0495(2)
C29 C 0.11421(16) 0.39110(18) 0.90720(19)
C30 C 0.35208(18) 0.31583(19) 1.23808(18)
C31 C 0.38765(18) 0.57860(18) 1.15596(18)
C32 C 0.37222(15) 0.35603(18) 1.24870(16)
C33 C 0.3897(2) 0.63744(19) 1.1232(2)
C34 C 0.27007(17) 0.43484(18) 0.94428(16)
C35 C 0.15897(18) 0.54451(17) 0.99173(18)
C36 C 0.18313(17) 0.51508(18) 0.90141(16)
C37 C 0.3069(2) 0.5837(2) 1.1683(2)
C38 C 0.20957(19) 0.54322(19) 0.91959(19)
H7 H 0.21360 0.56610 0.90840
C39 C 0.3395(2) 0.39714(18) 0.06054(17)
C40 C 0.4029(2) 0.61665(19) 1.1529(2)
H8 H 0.42250 0.62720 1.17210
C41 C 0.20452(19) 0.59867(18) 1.01774(18)
C42 C 0.49462(18) 0.24156(19) 1.18749(17)
C43 C 0.40301(18) 0.55619(18) 1.19005(19)
C44 C 0.2966(3) 0.2470(2) 1.2032(2)
H9 H 0.30610 0.24640 1.22750
C45 C 0.3178(2) 0.6191(2) 1.0322(2)
H10 H 0.30810 0.63190 1.01040
C46 C 0.16325(19) 0.3674(2) 0.84499(16)
H11 H 0.18290 0.36700 0.83780
H12 H 0.15980 0.39550 0.85080
C47 C 0.3031(2) 0.61856(18) 1.1465(2)
C48 C 0.0734(2) 0.3810(2) 1.0053(3)
H13 H 0.06220 0.38270 0.98100
C49 C 0.4496(2) 0.3761(2) 1.35295(18)
H14 H 0.45610 0.35050 1.34510
H15 H 0.42920 0.37080 1.35850
C50 C 0.1022(2) 0.5110(2) 0.9368(2)
H16 H 0.08360 0.49790 0.91830
C51 C 0.34427(19) 0.63808(18) 1.05917(19)
H17 H 0.35220 0.66390 1.05580
C52 C 0.1913(2) 0.6188(2) 0.9850(2)
H18 H 0.20170 0.64350 0.98270
C53 C 0.2043(4) 0.1202(3) 1.1256(3)
H19 H 0.20920 0.11110 1.10610
H20 H 0.17930 0.12910 1.11690
C54 C 0.1818(4) 0.0508(3) 1.1316(4)
H21 H 0.18310 0.02800 1.14670
H22 H 0.18600 0.04120 1.11210
H23 H 0.15830 0.06330 1.12330
C55 C 0.3438(2) 0.53955(19) 0.9794(2)
H24 H 0.34420 0.56190 0.96560
C56 C 0.2745(3) 0.2154(2) 1.1847(2)
H25 H 0.27000 0.19330 1.19640
C57 C 0.1802(2) 0.31923(19) 1.0825(2)
C58 C 0.2347(3) 0.1858(2) 1.1270(2)
C59 C 0.2759(2) 0.65099(18) 1.0934(2)
C60 C 0.3747(2) 0.3567(2) 0.03679(17)
H26 H 0.39160 0.37950 0.04250
H27 H 0.37020 0.34730 0.01340
C61 C 0.4619(2) 0.5378(2) 1.1524(3)
H28 H 0.46630 0.56350 1.14520
C62 C 0.0259(2) 0.5650(2) -0.0068(3)
H29 H 0.00650 0.57030 0.00060
C63 C 0.3258(2) 0.6538(2) 1.1626(2)
C64 C 0.0085(2) 0.5502(3) -0.0434(3)
C65 C 0.25879(18) 0.56832(18) 0.9759(2)
C66 C 0.1460(2) 0.5655(2) 0.9607(2)
C67 C 0.1371(2) 0.2697(2) 1.0471(3)
H30 H 0.12160 0.26010 1.02500
C68 C 0.13179(19) 0.32484(19) 0.9864(2)
C69 C 0.2284(2) 0.4513(2) 0.0948(2)
H31 H 0.23510 0.47390 0.08360
H32 H 0.21120 0.43400 0.07660
C70 C 0.2124(4) 0.0849(3) 1.1535(3)
H33 H 0.20700 0.09530 1.17270
C71 C 0.11592(19) 0.4935(2) 0.9700(2)
C72 C 0.2488(2) 0.64876(19) 1.0569(2)
C73 C 0.0826(3) 0.3487(2) 1.0588(5)
H34 H 0.07760 0.32730 1.07080
C74 C 0.2115(3) 0.4677(3) 0.1166(3)
H35 H 0.22820 0.48630 0.13390
H36 H 0.20600 0.44530 0.12880
C75 C 0.0184(2) 0.5136(2) -0.0553(3)
H37 H 0.03590 0.49660 -0.03920
C76 C 0.1627(2) 0.6021(2) 0.9559(2)
H38 H 0.15490 0.61460 0.93400
C77 C 0.5435(3) 0.1903(3) 1.2070(3)
H39 H 0.56920 0.18600 1.21860
H40 H 0.53470 0.18020 1.18340
H41 H 0.53190 0.17570 1.21920
C78 C 0.0986(2) 0.4112(2) 1.0248(3)
C79 C 0.3922(2) 0.3217(2) 0.0626(2)
H42 H 0.40230 0.33250 0.08630
H43 H 0.37400 0.30140 0.06070
C80 C 0.5534(3) 0.2579(3) 1.2411(3)
H44 H 0.54610 0.28630 1.23770
H45 H 0.57920 0.25620 1.24950
H46 H 0.54610 0.24570 1.25790
C81 C 0.1624(3) 0.2627(2) 1.1097(3)
C82 C 0.0440(2) 0.6062(3) -0.0061(3)
C83 C 0.2973(3) 0.6877(2) 1.1071(3)
H47 H 0.29440 0.71070 1.09300
C84 C 0.0559(2) 0.3794(3) 0.8613(3)
H48 H 0.05790 0.35040 0.85670
H49 H 0.04640 0.38130 0.87890
C85 C 0.2953(2) 0.43038(19) 0.0774(2)
H50 H 0.27770 0.45090 0.06380
H51 H 0.31610 0.44470 0.09460
C86 C 0.4806(2) 0.5250(2) 1.1858(3)
H52 H 0.49790 0.54200 1.20210
C87 C 0.0983(2) 0.4547(2) 0.9751(3)
C88 C 0.11553(19) 0.5467(2) 0.9313(2)
C89 C 0.2625(2) 0.4256(3) 0.1172(2)
H53 H 0.25620 0.40550 0.13070
H54 H 0.28060 0.44390 0.13360
C90 C 0.1835(2) 0.2988(2) 1.1126(2)
C91 C 0.2755(3) 0.3709(3) 1.2338(3)
C92 C 0.0513(2) 0.5333(2) 0.0190(2)
H55 H 0.07230 0.52970 0.01400
H56 H 0.03900 0.50690 0.01520
C93 C 0.0644(2) 0.5456(3) 0.0585(2)
H57 H 0.07720 0.57170 0.06260
H58 H 0.04350 0.54940 0.06370
C94 C 0.1154(3) 0.3836(3) 0.7860(2)
H59 H 0.09310 0.37430 0.76760
H60 H 0.13320 0.38710 0.77690
H61 H 0.11140 0.40940 0.79500
C95 C 0.3519(3) 0.6164(3) 1.2177(2)
H62 H 0.36780 0.61610 1.24130
C96 C 0.48048(19) 0.3914(2) 1.38432(18)
H63 H 0.47310 0.41800 1.39030
C97 C 0.4876(2) 0.3625(4) 1.4154(2)
H64 H 0.50710 0.37330 1.43590
H65 H 0.49400 0.33560 1.41020
H66 H 0.46630 0.36050 1.41960
C98 C 0.3584(2) 0.4859(3) 1.3030(2)
H67 H 0.37440 0.50380 1.31960
C99 C 0.0372(3) 0.6404(3) 0.0099(3)
H68 H 0.02180 0.63780 0.02100
C100 C 0.0882(2) 0.5142(3) 0.0822(2)
H69 H 0.09170 0.51970 0.10600
H70 H 0.07740 0.48710 0.07550
C101 C 0.3401(2) 0.4961(3) 1.2659(2)
Cl1 Cl 0.7287(2) 0.4408(3) 0.1380(5)
C102 C 0.4317(3) 0.6930(3) 1.1449(3)
H71 H 0.42630 0.69750 1.16500
H72 H 0.45230 0.67460 1.15190
C103 C 0.3258(2) 0.4210(3) 1.2863(2)
C104 C 0.2792(2) 0.4029(2) 0.0955(2)
H73 H 0.29780 0.38440 0.11090
H74 H 0.26070 0.38610 0.07810
C105 C 0.4656(3) 0.2441(3) 0.0738(3)
H75 H 0.48510 0.26200 0.07490
H76 H 0.45300 0.23440 0.04990
C106 C 0.1659(3) 0.5508(3) 0.8465(2)
H77 H 0.19100 0.55270 0.85040
H78 H 0.15900 0.57660 0.85360
C107 C 0.0658(3) 0.3505(3) 1.0214(4)
H79 H 0.04960 0.33010 1.00860
C108 C 0.5128(2) 0.3995(3) 1.3778(2)
H80 H 0.53170 0.41040 1.39860
H81 H 0.50690 0.41930 1.35920
H82 H 0.52070 0.37430 1.37130
C109 C 0.3212(3) 0.6879(2) 1.1401(3)
C110 C 0.3305(2) 0.5824(2) 1.2026(2)
C111 C 0.2848(2) 0.4092(2) 1.2267(2)
C112 C 0.1329(3) 0.3100(3) 0.8047(2)
H83 H 0.11040 0.30110 0.78660
H84 H 0.14000 0.29140 0.82420
H85 H 0.15110 0.31020 0.79590
C113 C 0.4408(2) 0.2674(2) 0.0833(2)
H86 H 0.45400 0.28010 0.10600
H87 H 0.42300 0.24880 0.08510
C114 C 0.1288(2) 0.3511(3) 0.81591(19)
H88 H 0.11060 0.34950 0.82530
C115 C 0.3495(3) 0.6515(2) 1.1972(3)
H89 H 0.36450 0.67390 1.20750
C116 C 0.3101(2) 0.4360(3) 1.2528(2)
C117 C 0.3161(3) 0.3807(4) 1.2942(3)
H90 H 0.32670 0.37090 1.31700
C118 C 0.3487(3) 0.5392(3) 1.2556(2)
C119 C -0.0221(3) 0.5274(3) -0.1141(3)
H91 H -0.03090 0.52010 -0.13760
C120 C 0.3411(4) 0.7564(2) 1.1357(3)
H92 H 0.31630 0.76590 1.12470
H93 H 0.34900 0.75010 1.11750
C121 C 0.5791(3) 0.1088(4) 0.1551(3)
H94 H 0.59550 0.10300 0.14430
H95 H 0.57460 0.13820 0.15280
C122 C 0.4210(2) 0.3017(2) 0.0556(2)
H96 H 0.43840 0.32230 0.05600
H97 H 0.41060 0.28940 0.03240
C123 C 0.0529(3) 0.6785(3) 0.0097(4)
H98 H 0.04850 0.70090 0.02120
Cl2? Cl 0.0352(3) 0.1322(3) 1.1987(3)
C124 C 0.5449(2) 0.0886(3) 0.1332(3)
H99 H 0.53130 0.08460 0.14720
H100 H 0.55010 0.06150 0.12670
C125 C 0.5511(3) 0.2580(4) 1.1835(4)
H101 H 0.54510 0.28680 1.18250
H102 H 0.54090 0.24670 1.16030
H103 H 0.57680 0.25490 1.19350
C126 C 0.2086(3) 0.2942(3) 1.1724(3)
N1 N 0.1894(3) 0.5990(4) 1.1372(4)
C127 C -0.0344(3) 0.5621(3) -0.1049(3)
H104 H -0.05270 0.57780 -0.12140
C128 C 0.5211(3) 0.1117(3) 0.1000(3)
H105 H 0.53480 0.11900 0.08680
H106 H 0.50080 0.09470 0.08540
C129 C 0.1073(3) 0.3807(3) 1.0770(3)
C130 C 0.1905(4) 0.2580(3) 1.1729(3)
H107 H 0.19330 0.24590 1.19390
Cl3 Cl 0.7677(4) 0.3649(6) 0.1366(6)
C131 C 0.0747(4) 0.6829(3) -0.0073(4)
H108 H 0.08300 0.70890 -0.00960
C132 C 0.0745(3) 0.5506(3) 0.8705(2)
H109 H 0.05500 0.54340 0.87680
H110 H 0.08220 0.52570 0.86270
C133 C -0.0188(3) 0.5734(3) -0.0701(3)
H111 H -0.02670 0.59760 -0.06370
C134 C 0.0035(2) 0.5022(3) -0.0891(3)
H112 H 0.01020 0.47750 -0.09590
C135 C 0.2513(4) 0.5417(9) 1.2320(4)
H113 H 0.26340 0.52730 1.25280
C136 C 0.3500(3) 0.4467(4) 1.3115(2)
C137 C 0.1389(6) 0.5866(5) 0.7909(3)
H114 H 0.12810 0.60580 0.80100
H115 H 0.12370 0.58370 0.76630
H116 H 0.16220 0.59650 0.79400
C138 C 0.0297(3) 0.4485(3) 0.8378(4)
H117 H 0.02340 0.45180 0.85730
H118 H 0.01180 0.46160 0.81750
H119 H 0.05280 0.46090 0.84340
C139 C 0.1482(2) 0.4904(3) 0.1018(3)
C140 C 0.1587(4) 0.5065(5) 0.7973(3)
H120 H 0.14390 0.50120 0.77300
H121 H 0.15920 0.48250 0.81090
H122 H 0.18280 0.51310 0.80040
C141 C 0.0687(3) 0.6101(3) -0.0213(3)
H123 H 0.07420 0.58700 -0.03130
C142 C 0.1692(5) 0.2412(4) 1.1424(4)
C143 C 0.1432(3) 0.5429(4) 0.8096(3)
H124 H 0.11930 0.53470 0.80760
C144 C 0.4957(3) 0.1785(3) 0.0865(3)
C145 C 0.1395(3) 0.2485(3) 1.0754(3)
H125 H 0.12610 0.22450 1.07270
C146 C 0.2926(3) 0.3578(4) 1.2694(3)
H126 H 0.28690 0.33200 1.27520
C147 C 0.0296(7) 0.5617(6) 0.8109(4)
H127 H 0.02150 0.58060 0.79150
H128 H 0.01020 0.55650 0.81770
H129 H 0.03700 0.53630 0.80420
C148 C 0.2531(5) 0.0645(4) 1.1704(4)
H130 H 0.27060 0.08550 1.18240
H131 H 0.25840 0.05300 1.15200
H132 H 0.25420 0.04310 1.18650
C149 C 0.0316(3) 0.3993(4) 0.8299(3)
H133 H 0.00750 0.38790 0.82430
C150 C 0.0851(3) 0.6474(3) -0.0217(4)
H134 H 0.10210 0.64950 -0.03100
C151 C 0.0478(4) 0.6225(6) 0.8568(6)
H135 H 0.03940 0.64310 0.83870
H136 H 0.06730 0.63350 0.87710
H137 H 0.02840 0.61470 0.86270
C152 C 0.1484(4) 0.6210(3) 1.0652(4)
H138 H 0.12780 0.63190 1.04570
H139 H 0.14170 0.59580 1.07300
H140 H 0.16750 0.61560 1.05810
C153 C 0.1541(7) 0.3399(5) 1.2018(5)
H141 H 0.14090 0.31550 1.19580
C154 C 0.1316(5) 0.6611(6) 1.1056(5)
H142 H 0.11050 0.67010 1.08560
H143 H 0.13910 0.68250 1.12300
H144 H 0.12600 0.63660 1.11520
C155 C 0.1896(4) 0.4163(6) 1.2183(4)
Cl4 Cl 0.6894(5) 0.3651(7) 0.1068(3)
C156 C 0.1612(5) 0.6522(3) 1.0948(4)
C157 C 0.2348(4) 0.3120(3) 1.2084(3)
C158 C 0.4400(5) 0.7323(5) 1.1328(5)
H145 H 0.41770 0.74860 1.12510
C159 C 0.4463(7) 0.7273(9) 1.1041(6)
H146 H 0.45160 0.75360 1.09680
H147 H 0.42540 0.71560 1.08560
H148 H 0.46660 0.70920 1.10940
C160 C 0.0621(3) 0.5810(3) 0.8423(3)
H149 H 0.08150 0.58840 0.83550
C161 C 0.2101(6) 0.5807(5) 1.1670(6)
C162 C 0.6121(2) 0.0298(3) 0.18495(19)
H150 H 0.62550 0.04180 0.17410
C163 C 0.6102(3) -0.0129(3) 0.1867(2)
H151 H 0.62220 -0.02950 0.17700
C164 C 0.5902(3) -0.0308(3) 0.2028(3)
H152 H 0.58890 -0.05940 0.20400
C165 C 0.5722(2) -0.0060(5) 0.2173(2)
H153 H 0.55880 -0.01800 0.22810
C166 C 0.5741(2) 0.0367(4) 0.2156(2)
H154 H 0.56210 0.05330 0.22530
C167 C 0.5941(2) 0.0546(2) 0.1994(2)
C168 C 0.1517(4) 0.3707(5) 1.1765(4)
C169 C 0.1725(7) 0.6917(4) 1.0763(6)
H155 H 0.15180 0.70040 1.05590
H156 H 0.19130 0.68340 1.06970
H157 H 0.18080 0.71410 1.09270
C170 C 0.2437(5) 0.5998(5) 1.1962(5)
H158 H 0.25200 0.62570 1.19340
C171 C 0.4665(6) 0.7551(5) 1.1612(5)
H159 H 0.45630 0.76410 1.17680
H160 H 0.47400 0.77870 1.15210
H161 H 0.48700 0.73780 1.17360
C172 C 0.1415(6) 0.1860(6) 1.1632(5)
H162 H 0.16480 0.17760 1.18090
H163 H 0.12710 0.16130 1.15380
C173 C 0.3643(6) 0.7885(5) 1.1592(5)
H164 H 0.38920 0.77820 1.16930
C174 C 0.2175(6) 0.5248(5) 1.2002(6)
C175 C 0.3899(4) 0.4578(4) 1.3729(3)
H165 H 0.37980 0.48490 1.37270
H166 H 0.41240 0.46080 1.37060
C176 C 0.36635(16) 0.50457(16) 1.03408(17)
C177 C 0.24768(15) 0.39679(16) 0.94133(16)
C178 C 0.22056(17) 0.38687(19) 0.90862(16)
H167 H 0.21700 0.40300 0.88920
C179 C 0.19895(16) 0.35266(18) 0.90534(16)
C180 C 0.3538(8) 0.7997(5) 1.1909(6)
H168 H 0.37050 0.81970 1.20580
H169 H 0.35480 0.77520 1.20410
H170 H 0.32980 0.81090 1.18170
C181 C 0.2122(8) 0.4595(8) 1.2293(8)
C182 C 0.5977(4) 0.1011(6) 0.1897(4)
H171 H 0.58370 0.11610 0.20000
C183 C 0.1267(4) 0.3569(5) 1.1379(4)
C184 C 0.1958(7) 0.3873(7) 1.2458(5)
H172 H 0.21110 0.39350 1.26890
C185 C 0.1781(6) 0.3492(7) 1.2367(5)
H173 H 0.18220 0.32960 1.25400
C186 C 0.3626(8) 0.8280(5) 1.1358(6)
H174 H 0.37710 0.84970 1.15050
H175 H 0.33800 0.83720 1.12400
H176 H 0.37150 0.82080 1.11880
C187 C 0.6375(3) 0.1661(3) 0.2007(2)
H177 H 0.61640 0.17960 0.18610
C188 C 0.6697(4) 0.1879(3) 0.2161(3)
H178 H 0.67020 0.21600 0.21190
C189 C 0.7012(3) 0.1677(3) 0.2379(3)
H179 H 0.72280 0.18220 0.24820
C190 C 0.7005(2) 0.1256(3) 0.2442(3)
H180 H 0.72160 0.11210 0.25880
C191 C 0.6683(3) 0.1038(3) 0.2288(3)
H181 H 0.66780 0.07570 0.23300
C192 C 0.6368(2) 0.1241(3) 0.2070(2)
C193 C 0.7247(4) 0.3921(7) 0.1117(5)
H182 H 0.72330 0.39960 0.08860
C194 C 0.39651(16) 0.3612(2) 1.28339(17)
H183 H 0.39970 0.34050 1.29970
C195 C 0.28920(16) 0.28062(16) 1.15086(16)
C196 C 0.39632(15) 0.48923(17) 1.21576(17)
C197 C 0.2588(2) 0.21667(19) 1.14842(19)
C198 C 0.20489(14) 0.32847(16) 0.93483(14)
C199 C 0.41449(17) 0.52524(17) 1.09159(19)
C200 C 0.47395(18) 0.4870(2) 1.1953(2)
H184 H 0.48730 0.47740 1.21790
C201 C 0.16726(16) 0.41466(17) 0.95920(16)
C202 C 0.18352(15) 0.29323(17) 0.93437(16)
H185 H 0.16500 0.28510 0.91330
C203 C 0.22722(15) 0.22435(15) 1.07675(17)
C204 C 0.20020(15) 0.47692(16) 0.95565(16)
C205 C 0.36014(18) 0.61946(17) 1.09251(19)
C206 C 0.38076(15) 0.33307(18) 1.14532(16)
H186 H 0.35880 0.34700 1.13590
C207 C 0.30449(17) 0.58024(16) 1.03610(18)
C208 C 0.3683(2) 0.53853(18) 1.0147(2)
H187 H 0.38510 0.55950 1.02470
C209 C 0.38266(17) 0.28989(19) 1.14663(18)
H188 H 0.36150 0.27450 1.13700
C210 C 0.32041(18) 0.47563(17) 0.98706(18)
C211 C 0.3961(6) 0.4343(6) 1.4073(3)
H189 H 0.41180 0.41070 1.40920
C212 C 0.2608(7) 0.5785(5) 1.2260(7)
H190 H 0.28090 0.59080 1.24370
C213 C 0.21783(19) 0.19087(18) 1.09087(19)
H191 H 0.20070 0.17200 1.07670
C214 C 0.41030(15) 0.42857(19) 1.26835(17)
C215 C 0.17658(16) 0.48042(17) 0.91977(16)
C216 C 0.13616(16) 0.35798(17) 0.96357(19)
C217 C 0.11115(17) 0.35996(18) 0.9284(2)
H192 H 0.09270 0.34060 0.91940
N2 N 0.11012(17) 0.44440(16) 1.01019(19)
H193 H 0.12640 0.46010 1.02480
N3 N 0.1152(2) 0.41132(17) 1.0593(2)
N4 N 0.48081(18) 0.20885(18) 0.09679(19)
H194 H 0.48010 0.20780 0.11690
N5 N 0.17731(19) 0.4905(2) 0.09460(19)
H195 H 0.17640 0.50420 0.07670
N6 N 0.48188(13) 0.27865(14) 1.19171(13)
H196 H 0.49740 0.29490 1.20670
N7 N 0.44590(12) 0.33489(13) 1.17367(12)
N8 N 0.41551(12) 0.39714(14) 1.15649(13)
H197 H 0.40050 0.40930 1.13800
N9 N 0.42792(13) 0.47469(14) 1.13817(15)
N10 N 0.38875(14) 0.49846(13) 1.06957(15)
H198 H 0.38620 0.47550 1.07860
N11 N 0.34301(13) 0.47362(13) 1.01991(14)
N12 N 0.29699(13) 0.44188(14) 0.97562(13)
H199 H 0.30040 0.42290 0.99100
N13 N 0.25422(12) 0.37476(13) 0.97060(12)
N14 N 0.22436(12) 0.26570(12) 1.02920(12)
H200 H 0.23980 0.27870 1.04700
N15 N 0.25047(11) 0.25393(12) 1.09513(13)
N16 N 0.32875(15) 0.31376(15) 1.20441(13)
H201 H 0.32760 0.33520 1.19200
N17 N 0.36569(12) 0.38375(13) 1.22314(12)
N18 N 0.38779(14) 0.51765(13) 1.18829(14)
H202 H 0.37140 0.51030 1.16830
N19 N 0.36103(14) 0.56031(13) 1.12942(15)
N20 N 0.27670(15) 0.55877(14) 1.00974(15)
H203 H 0.27020 0.53620 1.01620
N21 N 0.22660(14) 0.50529(13) 0.97325(13)
N22 N 0.16314(14) 0.38404(14) 0.97929(14)
N23 N 0.15514(14) 0.32970(15) 1.02095(16)
H204 H 0.17040 0.34960 1.02590
N24 N 0.2072(2) 0.31479(19) 1.1445(2)
N25 N 0.2504(2) 0.3478(2) 1.2062(2)
H205 H 0.24420 0.35770 1.18550
N26 N 0.31774(19) 0.4729(2) 1.24184(16)
N27 N 0.33101(19) 0.54615(18) 1.22199(16)
H206 H 0.31790 0.52600 1.20990
N28 N 0.27903(17) 0.61756(14) 1.11311(16)
N29 N 0.23321(16) 0.61161(15) 1.04834(16)
H207 H 0.24230 0.59290 1.06410
N30 N 0.14330(15) 0.50946(15) 0.99761(16)
N31 N 0.1266(3) 0.3853(2) 1.1136(3)
H208 H 0.13910 0.40740 1.12110
N32 N 0.1690(3) 0.4070(3) 1.1838(4)
N33 N 0.2035(3) 0.4837(4) 1.2002(2)
H209 H 0.18860 0.47380 1.18050
N34 N 0.2003(3) 0.5440(4) 1.1720(3)
N35 N 0.30611(16) 0.40734(18) 0.05510(18)
H210 H 0.28920 0.39890 0.03580
N36 N 0.34209(15) 0.37112(16) 0.03658(15)
H211 H 0.32230 0.36280 0.02000
O1 O 0.40086(17) 0.67491(14) 1.11642(16)
O2 O 0.42096(14) 0.55878(13) 1.08173(15)
O3 O 0.10942(13) 0.29707(14) 0.97448(15)
O4 O 0.47426(13) 0.21445(13) 1.16836(15)
O5 O 0.2293(2) 0.15367(16) 1.14536(15)
O6 O 0.16112(13) 0.51653(14) 0.86725(12)
O7 O 0.09120(13) 0.39828(13) 0.87452(13)
O8 O 0.26393(14) 0.59893(14) 0.96173(13)
O9 O 0.12303(14) 0.51527(15) 0.07986(15)
O10 O 0.24114(17) 0.67894(14) 1.03635(16)
O11 O 0.07521(15) 0.43688(14) 0.95026(17)
Cl5? Cl 0.0446(2) 0.1952(3) 1.2498(2)
O12 O 0.50853(17) 0.14838(17) 0.11083(15)
O13 O 0.4977(2) 0.1767(2) 0.0577(2)
O14 O 0.14539(19) 0.4719(2) 0.12528(18)
O15 O 0.45788(11) 0.40885(12) 1.21179(12)
O16 O 0.26239(14) 0.45693(14) 0.91821(12)
O17 O 0.17122(11) 0.34054(13) 0.87477(10)
O18 O 0.18932(11) 0.20700(11) 1.01663(11)
O19 O 0.35649(13) 0.28830(14) 1.26037(13)
O20 O 0.43989(12) 0.40734(14) 1.32534(11)
O21 O 0.42673(14) 0.57122(13) 1.21600(14)
O22 O 0.1463(4) 0.2074(3) 1.1356(2)
O23 O 0.2399(3) 0.2929(3) 1.2352(2)
O24 O 0.3655(2) 0.4332(3) 1.34587(19)
O25 O 0.3684(2) 0.56309(19) 1.27768(17)
O26 O 0.3435(2) 0.72054(17) 1.15618(19)
O27 O 0.10452(15) 0.56761(16) 0.90067(15)
O28 O 0.1119(3) 0.3216(3) 1.1310(3)
O29 O 0.2308(4) 0.4625(6) 1.2584(3)
O30 O 0.36798(12) 0.41275(12) 0.08430(11)
F1 F 0.26400(7) 0.32959(8) 1.02814(7)
F2 F 0.29630(8) 0.31368(8) 1.13409(8)
F3 F 0.35348(9) 0.44506(9) 1.17476(8)
F4 F 0.30572(9) 0.52652(9) 1.07369(9)
F5 F 0.21706(9) 0.44004(9) 1.00840(9)
F6 F 0.19951(10) 0.35434(10) 1.08518(10)
F7 F 0.26931(15) 0.42273(12) 1.19316(11)
F8 F 0.28623(11) 0.55063(10) 1.15377(10)
F9 F 0.20191(11) 0.54192(10) 1.05150(11)
O31 O 0.52197(12) 0.35516(14) 0.22335(14)
Cl6? Cl 0.00000 0.1275(3) 1.25000
O32 O 0.6463(2) 0.2227(3) 0.9566(3)
O33 O 0.3745(2) 0.2834(4) 0.3449(4)
O34 O 0.2204(3) 0.6592(3) 1.1413(4)
O35 O 0.0423(5) 0.0289(8) 0.1387(4)
C218 C 0.0388(4) 0.3932(7) 0.7999(4)
H212 H 0.02130 0.40800 0.78040
H213 H 0.03740 0.36440 0.79440
H214 H 0.06260 0.40330 0.80470
C219 C 0.1927(6) 0.6372(4) 1.1257(5)
C220 C 0.1227(8) 0.2135(9) 1.1796(7)
H215 H 0.14140 0.23480 1.18920
C221 C 0.3626(6) 0.4174(10) 1.4131(6)
H216 H 0.34830 0.39970 1.39390
H217 H 0.34800 0.44010 1.41430
H218 H 0.37100 0.40200 1.43460
C222 C 0.4189(10) 0.4666(8) 1.4351(4)
H219 H 0.42930 0.45390 1.45780
H220 H 0.40370 0.48910 1.43530
H221 H 0.43780 0.47680 1.42930
C223 C 0.1340(14) 0.1862(15) 1.2123(11)
H222 H 0.11770 0.19050 1.22300
H223 H 0.15810 0.19330 1.22850
H224 H 0.13330 0.15780 1.20570
C224 C 0.0893(18) 0.242(2) 1.1629(19)
H225 H 0.08080 0.24970 1.18030
H226 H 0.07050 0.22850 1.14390
H227 H 0.09610 0.26710 1.15450
O36 O 0.2142(6) 0.9804(6) 0.1794(5)
O37 O 0.9905(6) 0.6771(7) 0.9021(6)
O38 O 0.4268(9) 0.4466(10) 0.0021(9)
O39 O 0.4132(8) 0.6449(9) 0.0113(7)
O40 O 0.0807(7) 0.0868(8) 0.1290(7)
O41 O 0.3854(9) 0.3012(10) 0.4022(9)
C225 C 0.4417(11) 0.6177(11) 0.0162(9)
O42 O 0.1623(8) 0.2412(9) 0.2510(7)
O43 O 0.3788(7) 0.4050(8) 0.9595(7)
C226? C 0.0357(4) 0.1436(4) 1.2404(4)
H228? H 0.05690 0.12920 1.25740
O44 O 0.0263(9) 0.2356(10) 0.0213(9)
O45 O 0.70957(16) 0.27231(18) 0.98208(15)
O46 O 0.7117(3) 0.2418(3) 0.1957(2)
O47 O 0.2271(2) 0.1905(3) 0.2571(2)
O48 O 0.6526(3) 0.2768(3) 1.0061(3)
O49 O 0.4320(2) 0.2463(3) 0.4026(2)
O50 O 0.2136(4) 0.2214(4) 0.2792(3)
#END
