
###########################################################################
#
#                 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 
#  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_APUROT
_audit_creation_date 2011-07-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD APUROT
_database_code_depnum_ccdc_archive 'CCDC 797910'
_chemical_formula_sum 'C229 H229 Cl6 F9 N34 O30'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_Int_Tables_number 33
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
_cell_length_a 39.021(8)
_cell_length_b 16.630(3)
_cell_length_c 32.270(7)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
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
C1 C -0.03684(12) 1.2132(3) 0.11839(15)
C2 C 0.08232(11) 1.2456(3) 0.07230(14)
C3 C 0.05501(11) 1.2082(3) 0.09323(14)
C4 C 0.19449(12) 0.6863(3) 0.25179(15)
C5 C -0.03695(12) 1.1470(3) 0.29356(15)
C6 C -0.03657(12) 1.2141(3) 0.26304(15)
C7 C 0.23242(11) 1.0443(2) 0.16417(14)
C8 C 0.06705(14) -0.1382(3) 0.16994(16)
H1 H 0.08580 -0.16290 0.18510
H2 H 0.05080 -0.11720 0.18990
C9 C 0.10703(14) 0.6992(3) 0.29015(15)
C10 C 0.07473(12) 1.3128(3) 0.04728(16)
C11 C 0.26427(12) 1.0512(3) 0.14451(16)
C12 C -0.01040(12) 1.0406(3) 0.32375(14)
C13 C 0.02082(12) 1.2347(3) 0.08926(16)
C14 C 0.21274(13) 0.7677(3) 0.19131(14)
C15 C -0.05338(12) 1.1622(3) 0.15059(15)
C16 C 0.08026(13) 0.0320(3) 0.20254(16)
H3 H 0.05980 0.05490 0.19020
H4 H 0.07320 -0.00700 0.22320
C17 C 0.20444(11) 1.0842(3) 0.14652(14)
C18 C 0.02242(13) 0.9323(3) 0.35719(14)
C19 C 0.07726(13) 0.7431(3) 0.28302(15)
C20 C 0.00413(11) 1.2829(3) 0.21568(14)
C21 C 0.16868(12) 0.8834(3) 0.30902(15)
C22 C 0.13488(14) 0.5904(3) 0.32850(15)
C23 C 0.20693(11) 1.1298(2) 0.11097(14)
C24 C 0.20103(12) 0.8191(3) 0.16076(15)
C25 C 0.15563(13) 1.0344(3) 0.01935(15)
C26 C 0.01471(13) 1.3003(3) 0.06274(16)
H5 H -0.00770 1.31800 0.05900
C27 C 0.10325(13) 0.8203(3) 0.37965(14)
C28 C 0.15145(12) 0.8431(3) 0.34158(13)
C29 C 0.10663(13) 1.3691(3) 0.15074(15)
C30 C 0.01814(11) 0.9896(3) 0.32686(14)
C31 C 0.08785(13) 0.2071(3) 0.27145(15)
C32 C 0.14424(14) 1.3498(3) 0.15477(15)
C33 C 0.16432(13) 0.6082(3) 0.30641(15)
H6 H 0.18460 0.58020 0.31100
C34 C 0.16248(13) 0.6701(3) 0.27681(14)
C35 C -0.00344(14) 1.3938(3) 0.17035(18)
H7 H -0.01730 1.43190 0.15750
C36 C 0.10438(14) 0.6359(3) 0.32072(15)
C37 C -0.04455(12) 0.9404(3) 0.24224(17)
C38 C 0.09588(14) 1.0727(3) 0.00860(15)
C39 C 0.13960(11) 1.2535(3) 0.05912(15)
C40 C -0.03680(13) 1.0284(3) 0.35267(16)
C41 C -0.01300(14) 0.7784(3) 0.30806(17)
C42 C 0.02917(19) 0.5801(3) 0.23009(17)
C43 C -0.06541(13) 1.0808(3) 0.35058(17)
C44 C 0.22155(12) 0.8496(3) 0.12948(14)
C45 C -0.06540(12) 1.1410(3) 0.32090(16)
H8 H -0.08360 1.17680 0.31890
C46 C 0.04623(13) 0.7286(3) 0.30206(16)
C47 C 0.18814(14) 1.2830(3) 0.18646(17)
C48 C 0.0855(2) 0.5110(3) 0.23753(17)
C49 C -0.01840(13) 1.3385(3) 0.19757(17)
H9 H -0.04180 1.33860 0.20330
C50 C -0.09796(12) 1.0186(3) 0.23962(19)
H10 H -0.12000 1.02800 0.24940
C51 C -0.08351(13) 0.9499(3) 0.11321(18)
C52 C 0.22094(13) 0.8147(3) 0.32375(16)
H11 H 0.24390 0.80540 0.31780
C53 C 0.05087(13) 1.3358(3) 0.18232(15)
C54 C 0.26685(12) 1.0978(3) 0.10849(16)
H12 H 0.28800 1.10220 0.09530
C55 C 0.00362(14) 1.0988(3) 0.01712(17)
C56 C -0.03158(11) 0.9914(3) 0.21157(15)
C57 C 0.21253(14) 1.3148(4) 0.15947(18)
H13 H 0.23560 1.30170 0.16210
C58 C -0.02822(13) 1.0110(3) 0.06601(17)
C59 C 0.04487(15) 0.6654(3) 0.33190(19)
H14 H 0.02450 0.65420 0.34560
C60 C -0.05000(11) 1.0557(3) 0.19449(16)
C61 C 0.11904(13) 0.7624(3) 0.40450(15)
H15 H 0.10690 0.73550 0.42510
C62 C 0.04033(16) 1.1109(3) 0.00317(16)
C63 C 0.20198(13) 0.8711(3) 0.29928(15)
C64 C 0.11796(17) 0.7589(3) 0.04334(19)
C65 C -0.03337(14) 0.9681(3) 0.38272(15)
H16 H -0.05130 0.95910 0.40120
C66 C 0.15340(13) 0.7466(3) 0.39745(14)
C67 C 0.20604(13) 0.7750(3) 0.35529(16)
H17 H 0.21880 0.73850 0.37070
C68 C -0.06123(14) 1.0466(3) 0.06319(18)
H18 H -0.06470 1.09050 0.04590
C69 C 0.06586(15) 0.8413(3) 0.38697(15)
C70 C 0.10323(14) 1.3523(3) 0.02835(17)
C71 C 0.23949(12) 1.1368(3) 0.09226(16)
H19 H 0.24220 1.16830 0.06870
C72 C 0.18265(12) 1.1584(3) 0.28421(16)
C73 C 0.24861(12) 0.4758(4) 0.40648(17)
H20 H 0.24710 0.46800 0.43500
C74 C 0.21259(14) 0.9745(3) 0.03607(15)
C75 C 0.12213(14) 1.0262(3) 0.02773(14)
C76 C 0.03074(13) 1.3934(3) 0.16219(17)
H21 H 0.04040 1.43020 0.14390
C77 C 0.20104(12) 1.2289(3) 0.22087(19)
C78 C 0.29227(12) 1.0098(3) 0.16284(17)
C79 C 0.25622(14) 0.8233(3) 0.12791(17)
C80 C 0.16589(17) 1.0915(3) -0.01011(17)
H22 H 0.18900 1.09680 -0.01650
C81 C 0.24887(12) 0.9149(3) 0.25341(17)
C82 C 0.16722(14) 1.3844(3) 0.12605(17)
H23 H 0.15930 1.41910 0.10560
C83 C 0.22840(13) 0.9219(3) 0.06960(16)
C84 C 0.17557(12) 1.2225(3) 0.06566(14)
C85 C -0.07903(12) 0.9537(3) 0.25558(17)
C86 C -0.03634(12) 0.8379(3) 0.28789(18)
C87 C -0.06313(17) 0.7510(3) 0.1916(2)
C88 C 0.21286(12) 1.1155(3) 0.29255(18)
H24 H 0.23140 1.11810 0.27440
C89 C 0.13540(12) 1.3214(3) 0.03355(16)
H25 H 0.15410 1.34470 0.02040
C90 C -0.08765(14) 1.0165(3) 0.08575(19)
H26 H -0.10920 1.04020 0.08320
C91 C 0.15719(14) 0.4716(3) 0.35949(17)
H27 H 0.17740 0.49280 0.37310
H28 H 0.16370 0.45390 0.33190
C92 C 0.24713(14) 0.7430(3) 0.18945(17)
H29 H 0.25560 0.70720 0.20910
C93 C 0.26829(14) 0.7709(3) 0.15906(18)
H30 H 0.29120 0.75510 0.15890
C94 C -0.05029(14) 0.9102(3) 0.11546(18)
C95 C 0.10690(17) 1.1317(3) -0.02088(16)
C96 C -0.01724(17) 0.6569(3) 0.21606(17)
C97 C 0.28775(13) 0.9665(3) 0.19785(17)
H31 H 0.30600 0.93970 0.21020
C98 C -0.08446(11) 1.0684(3) 0.20988(16)
C99 C 0.15761(13) 1.1083(3) 0.34318(16)
C100 C 0.07314(15) 0.6221(3) 0.34020(17)
H32 H 0.07170 0.58110 0.35980
C101 C 0.25459(12) 0.9633(3) 0.21507(16)
C102 C 0.10088(12) 0.0979(3) 0.22322(17)
H33 H 0.12230 0.07580 0.23340
H34 H 0.10630 0.13930 0.20310
C103 C -0.06952(15) 0.8428(3) 0.3032(2)
H35 H -0.07680 0.80890 0.32440
C104 C -0.00412(14) 0.9216(3) 0.38561(16)
H36 H -0.00210 0.88320 0.40650
C105 C 0.04025(13) 1.3382(3) 0.04270(17)
H37 H 0.03520 1.38170 0.02560
C106 C -0.02461(14) 0.9464(3) 0.09236(18)
C107 C -0.08658(13) 1.1827(3) 0.16410(18)
H38 H -0.09790 1.22640 0.15250
C108 C 0.17080(13) 0.7883(3) 0.36530(14)
C109 C 0.18681(15) 1.0634(3) 0.35320(18)
H39 H 0.18760 1.03020 0.37640
C110 C 0.26279(14) 0.9007(3) 0.06561(17)
H40 H 0.27570 0.91870 0.04320
C111 C 0.08061(15) -0.0706(3) 0.14371(16)
H41 H 0.06160 -0.04310 0.13060
H42 H 0.09510 -0.09260 0.12200
C112 C -0.10234(14) 0.8546(3) 0.1642(2)
H43 H -0.11910 0.83280 0.18130
C113 C 0.01156(19) 0.5351(4) 0.25878(18)
H44 H 0.02190 0.49240 0.27260
C114 C 0.27706(14) 0.8529(3) 0.09537(19)
C115 C 0.21467(14) 1.0716(4) 0.32626(19)
H45 H 0.23500 1.04510 0.33240
C116 C -0.11767(13) 1.1263(4) 0.37896(19)
H46 H -0.12790 1.13280 0.35180
H47 H -0.10880 1.17790 0.38790
C117 C 0.08819(15) 1.1026(3) 0.42661(18)
C118 C 0.06119(13) -0.2751(3) 0.14156(17)
C119 C 0.15790(17) 0.6556(3) 0.45418(15)
H48 H 0.13940 0.61980 0.44620
H49 H 0.14880 0.69610 0.47270
C120 C 0.18611(17) 0.6086(4) 0.47547(18)
H50 H 0.19380 0.56640 0.45640
C121 C 0.10136(14) -0.0098(3) 0.16917(17)
H51 H 0.12040 -0.03740 0.18220
H52 H 0.11070 0.03050 0.15060
C122 C -0.06879(13) 0.8212(3) 0.16273(19)
C123 C 0.04734(17) 1.1704(3) -0.02604(18)
H53 H 0.03000 1.20220 -0.03700
C124 C 0.15034(15) 0.6948(3) 0.09120(19)
C125 C 0.17541(16) 0.6066(3) 0.1446(2)
C126 C 0.16458(15) 0.5590(3) 0.1807(2)
C127 C -0.0371(2) 0.6176(3) 0.2455(2)
H54 H -0.05960 0.63270 0.25090
C128 C 0.05348(17) -0.3994(3) 0.1080(2)
H55 H 0.07740 -0.40420 0.10020
H56 H 0.05040 -0.42630 0.13440
C129 C 0.33221(15) 0.8506(4) 0.0635(2)
H57 H 0.33560 0.90840 0.06360
H58 H 0.32220 0.83530 0.03720
C130 C 0.24736(15) 0.4981(4) 0.3195(2)
H59 H 0.24640 0.50700 0.29100
C131 C 0.20164(16) 1.3660(4) 0.12892(19)
H60 H 0.21720 1.38810 0.11030
C132 C 0.18821(19) 0.5101(4) 0.2013(2)
H61 H 0.21120 0.51220 0.19400
C133 C 0.12096(14) 1.0759(3) 0.40404(16)
C134 C 0.12117(19) 0.5105(3) 0.22357(19)
C135 C 0.35210(13) 0.9803(4) 0.1609(2)
H62 H 0.34950 0.92230 0.16070
H63 H 0.35470 0.99770 0.18950
C136 C -0.10192(12) 1.1384(3) 0.1941(2)
C137 C 0.05874(14) 1.1136(5) 0.3966(2)
H64 H 0.05410 1.06350 0.38280
H65 H 0.06470 1.15360 0.37640
H66 H 0.03870 1.13060 0.41140
C138 C -0.09177(13) 0.8993(3) 0.2862(2)
C139 C -0.10931(14) 0.9206(3) 0.1393(2)
C140 C 0.14578(18) 0.7881(4) 0.0222(2)
H67 H 0.14340 0.82270 -0.00020
C141 C 0.07246(17) 0.7876(4) -0.0089(2)
C142 C -0.0219(2) 0.5559(4) 0.2661(2)
H68 H -0.03450 0.52720 0.28560
C143 C 0.1443(3) 0.4580(3) 0.2429(2)
H69 H 0.13660 0.42220 0.26300
C144 C 0.14283(17) 1.1390(3) -0.02944(17)
H70 H 0.15030 1.17700 -0.04850
C145 C 0.17763(18) 0.7633(5) 0.0361(2)
H71 H 0.19720 0.77830 0.02150
C146 C 0.08104(19) 1.1800(3) -0.03803(17)
C147 C 0.0672(2) 1.2957(4) -0.0797(2)
C148 C 0.12510(17) 1.4721(4) -0.0034(3)
H72 H 0.13790 1.44800 -0.02600
H73 H 0.14030 1.47810 0.02010
C149 C 0.1712(2) 0.5679(4) 0.51328(19)
H74 H 0.18850 0.53510 0.52610
H75 H 0.15220 0.53480 0.50520
H76 H 0.16350 0.60790 0.53260
C150 C 0.14283(18) 0.4009(3) 0.3842(2)
H77 H 0.11880 0.39260 0.37630
C151 C 0.04802(18) 0.6645(4) 0.4782(3)
H78 H 0.04570 0.71940 0.48320
C152 C 0.0327(2) -0.4368(4) 0.0776(2)
H79 H 0.03980 -0.49220 0.07430
H80 H 0.03600 -0.40980 0.05120
C153 C 0.07229(19) 0.3030(4) 0.3232(2)
H81 H 0.08860 0.33340 0.30680
H82 H 0.08090 0.30070 0.35140
C154 C 0.0122(2) 0.3067(4) 0.3472(2)
H83 H 0.01960 0.30200 0.37580
H84 H 0.00850 0.25280 0.33660
C155 C 0.21636(19) 0.6581(4) 0.4865(2)
H85 H 0.23340 0.62480 0.49940
H86 H 0.20960 0.69980 0.50530
H87 H 0.22570 0.68190 0.46180
C156 C 0.38331(14) 1.0047(4) 0.1357(2)
H88 H 0.38010 0.98690 0.10700
C157 C -0.17067(16) 1.1594(5) 0.4162(2)
H89 H -0.18760 1.13970 0.43530
H90 H -0.18140 1.17230 0.39030
H91 H -0.16010 1.20670 0.42740
C158 C 0.24919(17) 0.4070(5) 0.3737(3)
H92 H 0.25080 0.35400 0.38260
C159 C 0.24743(18) 0.4222(5) 0.3333(2)
C160 C 0.0392(3) 0.3450(5) 0.3232(2)
H93 H 0.04270 0.39890 0.33390
H94 H 0.03150 0.35010 0.29480
C161 C 0.36605(17) 0.8081(5) 0.0697(2)
H95 H 0.37430 0.82120 0.09760
C162 C -0.14563(15) 1.2332(4) 0.2083(3)
H96 H -0.15270 1.24290 0.18000
H97 H -0.12810 1.27220 0.21550
C163 C -0.14410(14) 1.0963(4) 0.4094(2)
H98 H -0.13260 1.08650 0.43590
C164 C 0.1777(2) 0.4590(4) 0.2325(3)
H99 H 0.19340 0.42590 0.24590
C165 C 0.38934(17) 1.0940(4) 0.1359(3)
H100 H 0.41010 1.10590 0.12120
H101 H 0.39130 1.11250 0.16400
H102 H 0.37040 1.12070 0.12270
C166 C -0.17599(15) 1.2418(4) 0.2373(3)
H103 H -0.19460 1.20700 0.22760
C167 C 0.2687(2) 0.6959(5) 1.0302(3)
H104 H 0.25230 0.72960 1.04200
C168 C 0.03508(18) 0.8025(4) -0.0169(2)
C169 C 0.18084(15) 0.7163(4) 0.0713(2)
H105 H 0.20210 0.70000 0.08120
C170 C -0.14063(19) 0.8503(6) 0.3222(3)
H106 H -0.13140 0.79730 0.31640
H107 H -0.13440 0.86400 0.35040
C171 C 0.0781(2) 1.0378(8) 0.4572(3)
H108 H 0.09650 1.02920 0.47640
H109 H 0.07340 0.98880 0.44260
H110 H 0.05800 1.05440 0.47200
C172 C 0.3636(2) 0.7205(6) 0.0667(3)
H111 H 0.34720 0.70110 0.08640
H112 H 0.38560 0.69700 0.07240
H113 H 0.35640 0.70590 0.03920
C173 C 0.25066(19) 0.5483(5) 0.3877(3)
H114 H 0.25370 0.59280 0.40490
C174 C 0.2487(2) 0.5631(5) 0.3454(3)
H115 H 0.24840 0.61530 0.33500
C175 C 0.0246(3) 0.7556(7) -0.0553(4)
H116 H 0.02730 0.69910 -0.05020
H117 H 0.03880 0.77130 -0.07820
H118 H 0.00100 0.76680 -0.06170
C176 C -0.2116(2) 1.0090(6) 0.2142(4)
H119 H -0.19610 1.01040 0.23730
H120 H -0.22500 0.96060 0.21530
H121 H -0.22660 1.05480 0.21530
C177 C -0.16397(16) 0.9434(4) 0.1695(3)
H122 H -0.15280 0.93670 0.19610
H123 H -0.17550 0.89340 0.16280
C178 C -0.19063(16) 1.0111(5) 0.1727(4)
H124 H -0.17780 1.06170 0.17280
C179 C -0.15935(16) 1.0164(5) 0.3944(3)
H125 H -0.17650 0.99860 0.41370
H126 H -0.14150 0.97680 0.39260
H127 H -0.16960 1.02380 0.36770
C180 C 0.09564(18) 1.1794(6) 0.4486(3)
H128 H 0.11430 1.17140 0.46750
H129 H 0.07570 1.19620 0.46370
H130 H 0.10170 1.22000 0.42880
C181 C 0.2813(2) 0.7158(5) 0.9907(3)
C182 C -0.18791(17) 1.3294(5) 0.2356(3)
H131 H -0.19430 1.34280 0.20770
H132 H -0.16960 1.36390 0.24450
H133 H -0.20730 1.33630 0.25350
C183 C 0.2245(3) 0.4660(7) -0.0097(4)
C184 C -0.1765(2) 0.8460(7) 0.3197(3)
H134 H -0.18610 0.89910 0.32590
C185 C -0.1658(2) 1.2167(6) 0.2795(3)
H135 H -0.18530 1.22050 0.29770
H136 H -0.14790 1.25120 0.28940
H137 H -0.15780 1.16210 0.27880
C186 C 0.41457(16) 0.9618(5) 0.1538(3)
H138 H 0.41040 0.90490 0.15460
H139 H 0.41870 0.98100 0.18140
H140 H 0.43430 0.97250 0.13690
C187 C -0.0054(3) -0.4348(5) 0.0886(4)
H141 H -0.00860 -0.45940 0.11560
H142 H -0.01280 -0.37920 0.09070
C188 C 0.16292(18) 0.3254(4) 0.3744(3)
H143 H 0.15370 0.28120 0.39000
H144 H 0.18650 0.33320 0.38180
H145 H 0.16120 0.31390 0.34530
C189 C -0.0222(3) 0.3544(8) 0.3455(4)
H146 H -0.03940 0.32640 0.36120
H147 H -0.02960 0.35920 0.31720
H148 H -0.01890 0.40710 0.35700
C190 C 0.3925(2) 0.8402(5) 0.0384(3)
H149 H 0.39390 0.89770 0.04070
H150 H 0.38550 0.82600 0.01080
H151 H 0.41450 0.81700 0.04420
C191 C 0.2787(3) 0.6320(6) 1.0515(3)
H152 H 0.27100 0.62370 1.07840
C192 C 0.0305(3) 0.8913(6) -0.0256(5)
H153 H 0.03730 0.92180 -0.00170
H154 H 0.00690 0.90200 -0.03180
H155 H 0.04450 0.90640 -0.04880
C193 C 0.0312(3) 0.6339(7) 0.4470(3)
H156 H 0.02120 0.67170 0.42960
C194 C 0.3012(3) 0.5764(7) 1.0324(4)
H157 H 0.30820 0.52990 1.04600
C195 C 0.3023(3) 0.6618(7) 0.9714(3)
H158 H 0.30980 0.67020 0.94440
C196 C 0.3123(3) 0.5934(6) 0.9936(4)
H159 H 0.32730 0.55770 0.98100
C197 C -0.1874(3) 0.8205(7) 0.2757(3)
H160 H -0.21190 0.81850 0.27410
H161 H -0.17820 0.76830 0.26960
H162 H -0.17890 0.85870 0.25590
C198 C -0.1907(3) 0.7842(8) 0.3512(4)
H163 H -0.21520 0.78360 0.34970
H164 H -0.18360 0.79900 0.37860
H165 H -0.18190 0.73170 0.34470
C199 C -0.2108(3) 1.0108(11) 0.1353(5)
H166 H -0.19590 1.01380 0.11170
H167 H -0.22590 1.05620 0.13530
H168 H -0.22400 0.96210 0.13390
C200 C 0.1117(2) 1.5513(6) -0.0161(5)
H169 H 0.11110 1.57360 0.01200
C201 C 0.1438(3) 1.6016(5) -0.0304(5)
H170 H 0.16190 1.59560 -0.01050
H171 H 0.13760 1.65730 -0.03250
H172 H 0.15140 1.58260 -0.05690
C202 C 0.0826(3) 1.5679(7) -0.0243(10)
H173 H 0.08050 1.62510 -0.02720
H174 H 0.06790 1.54960 -0.00240
H175 H 0.07620 1.54230 -0.04980
C203 C 0.0910(4) 1.3512(6) -0.1121(6)
H176 H 0.09300 1.32180 -0.13830
C204 C 0.1262(6) 1.3746(10) -0.0988(7)
H177 H 0.14070 1.32810 -0.09900
H178 H 0.12530 1.39650 -0.07120
H179 H 0.13510 1.41430 -0.11750
C205 C 0.0593(4) 1.4223(7) -0.1178(6)
H180 H 0.04000 1.39860 -0.13150
H181 H 0.06790 1.46620 -0.13410
H182 H 0.05250 1.44170 -0.09100
C206 C 0.1443(4) 0.4225(5) 0.4293(3)
H183 H 0.13510 0.37920 0.44550
H184 H 0.13120 0.47040 0.43410
H185 H 0.16770 0.43170 0.43730
C207 C 0.2230(2) 0.3897(7) -0.0212(4)
H186 H 0.21850 0.35000 -0.00160
C208 C 0.2346(4) 0.4353(8) -0.0923(4)
H187 H 0.23610 0.42680 -0.12070
C209 C 0.2379(3) 0.5104(9) -0.0753(4)
H188 H 0.24550 0.55240 -0.09200
C210 C 0.2309(4) 0.5245(9) -0.0370(4)
H189 H 0.23010 0.57760 -0.02800
C211 C 0.0683(3) 0.6222(6) 0.5036(8)
H190 H 0.08000 0.64160 0.52670
C212 C 0.0684(5) 0.5355(9) 0.4872(10)
H191 H 0.08300 0.49850 0.49980
C213 C 0.0487(3) 0.5103(8) 0.4559(5)
C214 C 0.0259(4) 0.5552(10) 0.4354(4)
H192 H 0.00950 0.53670 0.41670
C215 C -0.0270(5) -0.4764(9) 0.0584(8)
H193 H -0.05050 -0.47440 0.06730
H194 H -0.01990 -0.53150 0.05610
H195 H -0.02490 -0.45070 0.03190
C216 C 0.0117(2) 0.7706(7) 0.0178(3)
H196 H 0.01570 0.71410 0.02160
H197 H -0.01190 0.77910 0.01030
H198 H 0.01660 0.79850 0.04310
C217 C 0.8356(5) 0.4417(12) 0.3419(7)
H199 H 0.82070 0.42510 0.36270
C218 C 0.8661(4) 0.4099(12) 0.3281(5)
C219 C 0.8902(4) 0.4279(10) 0.2978(5)
H200 H 0.90980 0.39630 0.29570
C220 C 0.8858(5) 0.4936(11) 0.2697(6)
H201 H 0.89850 0.50700 0.24630
C221 C 0.8574(3) 0.5319(9) 0.2863(4)
H202 H 0.85330 0.58360 0.27650
C222 C 0.8343(3) 0.5039(7) 0.3158(3)
H203 H 0.81430 0.53400 0.31760
C223 C 0.3251(3) 0.3268(6) 0.0497(3)
C224 C 0.3576(3) 0.2955(8) 0.0568(4)
H204 H 0.35940 0.26770 0.08170
C225 C 0.3844(4) 0.2971(8) 0.0369(4)
H205 H 0.40430 0.26940 0.04400
C226 C 0.38108(18) 0.3418(4) 0.0054(2)
H206 H 0.40130 0.35200 -0.00890
C227 C 0.35288(18) 0.3773(4) -0.0110(3)
H207 H 0.35360 0.40310 -0.03650
C228 C 0.3225(3) 0.3734(5) 0.0125(5)
H208 H 0.30230 0.39900 0.00450
C229 C 0.2284(5) 0.3686(13) -0.0629(7)
H209 H 0.22800 0.31530 -0.07160
N1 N 0.12723(12) 1.1113(3) 0.36671(14)
H210 H 0.11070 1.13870 0.35630
N2 N 0.15574(10) 1.1543(2) 0.30880(13)
H211? H 0.13730 1.18050 0.30300
N3 N 0.1775(1) 1.2067(2) 0.24899(13)
H212 H 0.15700 1.22400 0.24500
N4 N 0.15516(11) 1.2987(3) 0.18347(13)
H213? H 0.14080 1.27600 0.20000
N5 N 0.03742(10) 1.2808(2) 0.20762(11)
H214? H 0.05020 1.24430 0.21860
N6 N -0.00658(10) 1.2229(2) 0.24336(13)
H215 H 0.00840 1.18630 0.24850
N7 N -0.00997(10) 1.0992(2) 0.29487(12)
H216? H 0.00700 1.10520 0.27820
N8 N 0.05383(10) 0.8922(2) 0.35868(12)
H217 H 0.06740 0.90180 0.33830
N9 N 0.11779(10) 0.8605(2) 0.34937(12)
H218? H 0.10680 0.89580 0.33520
N10 N 0.21607(11) 0.9108(2) 0.26566(13)
H219 H 0.20170 0.93650 0.25040
N11 N 0.22736(10) 1.0004(2) 0.19936(12)
H220? H 0.20750 0.99690 0.21080
N12 N 0.17755(9) 1.1668(2) 0.09597(12)
H221 H 0.15850 1.15270 0.10720
N13 N 0.11426(9) 1.2167(2) 0.07867(12)
H222? H 0.11790 1.17630 0.09470
N14 N -0.00314(10) 1.1963(2) 0.11242(13)
H223 H 0.00420 1.15460 0.12540
N15 N -0.03533(10) 1.1027(2) 0.16551(13)
H224? H -0.01480 1.09390 0.15710
N16 N -0.02402(11) 0.8831(2) 0.25825(14)
H225? H -0.00350 0.87650 0.24930
N17 N 0.01855(11) 0.7750(2) 0.29089(14)
H226 H 0.02180 0.80620 0.27000
N18 N 0.13579(11) 0.7146(2) 0.26874(12)
H227? H 0.13660 0.75220 0.25050
N19 N 0.18955(11) 0.7393(2) 0.22045(12)
H228 H 0.16910 0.75810 0.21830
N20 N 0.20782(11) 0.8990(2) 0.09957(12)
H229? H 0.18680 0.91420 0.10050
N21 N 0.17878(11) 0.9867(2) 0.04226(12)
H230 H 0.17010 0.96190 0.06320
N22 N 0.06269(11) 1.0638(2) 0.02042(12)
H231? H 0.05680 1.02840 0.03850
N23 N 0.00054(12) 1.0401(3) 0.04674(14)
H232 H 0.01950 1.01820 0.05440
N24 N -0.04423(12) 0.8468(2) 0.14064(15)
H233? H -0.02440 0.82450 0.14160
N25 N -0.03088(13) 0.7212(2) 0.19177(15)
H234 H -0.01670 0.74400 0.17510
N26 N 0.01467(13) 0.6401(2) 0.20858(14)
H235? H 0.02610 0.66660 0.19040
N27 N 0.06411(13) 0.5669(2) 0.22060(15)
H236 H 0.07290 0.59770 0.20200
N28 N 0.13130(15) 0.5586(2) 0.19264(15)
H237? H 0.11670 0.58920 0.18040
N29 N 0.14939(12) 0.6504(3) 0.12760(17)
H238 H 0.13030 0.65060 0.14090
N30 N 0.12032(12) 0.7165(3) 0.07731(16)
H239? H 0.10210 0.70290 0.09050
N31 N 0.08406(15) 0.7740(3) 0.02987(17)
H240 H 0.06870 0.77450 0.04900
N32 N 0.08182(11) 0.1337(3) 0.25774(14)
H241 H 0.06610 0.10570 0.26960
N33 N 0.05005(11) -0.1995(2) 0.14375(14)
H242 H 0.03240 -0.18580 0.12950
N34 N 0.08619(10) 1.3294(2) 0.17807(12)
H243 H 0.09630 1.29640 0.19460
O1 O 0.14099(13) 1.0280(3) 0.41916(15)
O2 O 0.23118(9) 1.2091(3) 0.22173(14)
O3 O 0.09675(11) 1.4159(2) 0.12410(12)
O4 O -0.06183(9) 1.2581(2) 0.25768(12)
O5 O -0.09019(9) 1.0675(2) 0.37721(13)
O6 O 0.04979(12) 0.8125(3) 0.41612(13)
O7 O 0.17242(10) 0.6927(2) 0.41835(11)
O8 O 0.27272(9) 0.8834(3) 0.27176(14)
O9 O 0.32262(8) 1.0178(2) 0.14264(14)
O10 O 0.19977(8) 1.2488(2) 0.04585(12)
O11 O 0.09605(10) 1.4205(2) 0.00769(15)
O12 O -0.05256(9) 1.2672(2) 0.10034(12)
O13 O -0.13224(9) 1.1529(3) 0.21236(16)
O14 O -0.12489(10) 0.9063(3) 0.29501(16)
O15 O -0.02224(10) 0.7384(2) 0.33773(15)
O16 O 0.13157(11) 0.5322(2) 0.35677(12)
O17 O 0.22137(9) 0.6521(2) 0.25872(11)
O18 O 0.31002(10) 0.8273(3) 0.09705(13)
O19 O 0.22915(10) 0.9995(2) 0.00689(11)
O20 O 0.09192(13) 1.2362(3) -0.06538(15)
O21 O -0.02035(11) 1.1384(2) 0.00426(15)
O22 O -0.13867(10) 0.9605(2) 0.13842(18)
O23 O -0.08630(12) 0.7254(3) 0.21339(16)
O24 O 0.07503(17) 0.4605(3) 0.26350(15)
O25 O 0.20419(11) 0.6015(3) 0.13156(18)
O26 O 0.09288(15) 0.7924(4) -0.03854(17)
O27 O 0.10674(8) 0.2566(2) 0.25507(11)
O28 O 0.08365(10) -0.3047(2) 0.16357(12)
O29 O 0.07008(11) 0.2225(2) 0.30701(14)
O30 O 0.0447(1) -0.3160(2) 0.11218(13)
F1 F 0.04401(7) 0.99813(16) 0.29928(9)
F2 F 0.15007(7) 0.93548(17) 0.28549(9)
F3 F 0.17352(6) 1.07938(17) 0.16481(9)
F4 F 0.06095(6) 1.14625(15) 0.11788(9)
F5 F 0.00022(7) 0.97881(17) 0.19757(10)
F6 F 0.07888(8) 0.80517(17) 0.25637(9)
F7 F 0.16773(7) 0.84273(17) 0.16190(9)
F8 F 0.11177(8) 0.97172(18) 0.05609(9)
F9 F 0.00768(8) 0.91246(18) 0.09474(12)
Cl1 Cl 0.26745(7) 0.80131(16) 0.96724(8)
Cl2 Cl 0.05254(17) 0.4030(3) 0.4439(2)
Cl3 Cl 0.21233(7) 0.49138(19) 0.04184(9)
Cl4 Cl 0.8798(5) 0.3394(12) 0.3678(8)
Cl5 Cl 0.24480(5) 0.34194(12) 0.29916(7)
Cl6 Cl 0.3015(3) 0.2963(4) 0.0925(2)
#END
