
###########################################################################
#
#                 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 
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data_CSD_CIF_GIXTUD
_audit_creation_date 2008-06-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GIXTUD
_database_code_depnum_ccdc_archive 'CCDC 665053'
_chemical_formula_sum 'C126 H138 Cl2 F8 N16 O21'
_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 25.391(5)
_cell_length_b 26.509(5)
_cell_length_c 27.909(6)
_cell_angle_alpha 85.87(3)
_cell_angle_beta 63.32(3)
_cell_angle_gamma 62.56(3)
_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
Cl1 Cl 0.3327(2) 0.83695(16) 0.02613(19)
F1 F 0.3416(3) 0.6958(2) 0.1356(3)
F2 F 0.3569(4) 0.9469(3) 0.0319(3)
F3 F 0.2008(4) 0.8825(3) 0.2630(3)
F4 F 0.3024(4) 0.8647(3) 0.4502(3)
F5 F 0.3355(3) 0.8990(3) 0.3178(3)
F6 F 0.5400(3) 0.8542(3) 0.0577(3)
F7 F 0.5615(4) 0.6621(3) 0.0706(3)
F8 F 0.3094(3) 0.9427(3) 0.1743(3)
N1 N 0.1663(5) 0.9891(4) 0.2994(3)
F9 F 0.4083(4) 0.6554(3) 0.4594(3)
O1 O -0.0140(5) 1.1235(4) 0.3089(3)
O2 O 0.1760(4) 1.1040(3) 0.3437(3)
F10 F 0.4539(4) 0.7070(3) 0.3363(3)
N2 N 0.3510(6) 1.0048(5) 0.1996(4)
F11 F 0.2380(4) 0.6177(3) 0.5217(3)
F12 F 0.4817(4) 0.8166(3) 0.1887(3)
N3 N 0.4414(5) 0.8722(5) 0.3348(3)
C1 C 0.0611(7) 1.0265(7) 0.2895(4)
O3 O 0.4600(5) 1.0061(4) 0.3816(3)
N4 N 0.2425(5) 1.0053(4) 0.3264(4)
N5 N 0.2084(6) 0.9750(5) 0.4641(4)
N6 N 0.4586(6) 0.9235(5) 0.2041(4)
C2 C 0.3015(6) 1.0432(5) 0.3530(4)
O4 O 0.2132(5) 0.9457(4) -0.0195(4)
N7 N 0.5195(5) 0.7637(5) 0.3281(4)
N8 N 0.6520(6) 0.7698(5) 0.0560(3)
O5 O 0.2845(4) 1.1922(4) 0.0723(3)
O6 O 0.5925(5) 0.7851(4) 0.3378(4)
N9 N 0.5036(6) 0.9642(5) 0.0745(3)
Cl2 Cl 0.4796(4) 0.7709(2) 0.0303(4)
N10 N 0.1315(5) 0.8530(4) 0.2320(4)
C3 C 0.0218(6) 1.0157(6) 0.2742(4)
O7 O 0.4881(5) 0.8367(4) 0.4789(4)
O8 O 0.5902(5) 0.9541(4) 0.2334(4)
C4 C 0.3431(8) 0.9409(7) 0.3308(5)
C5 C 0.5025(6) 0.9029(6) 0.3583(4)
N11 N 0.1047(6) 0.9973(5) 0.4441(4)
N12 N 0.6755(6) 0.6605(4) 0.0441(4)
C6 C 0.2931(4) 0.7999(3) 0.3648(4)
F13 F 0.1269(4) 0.8955(4) 0.4101(3)
O9 O 0.3723(4) 1.0752(4) 0.2175(3)
C7 C 0.3934(7) 0.9305(6) 0.3414(4)
C8 C 0.4972(8) 0.8561(7) 0.3404(5)
O10 O 0.0401(5) 0.8545(4) 0.2359(4)
F14 F 0.3069(4) 0.6367(3) 0.3797(3)
O11 O 0.1208(5) 0.6415(4) 0.1821(3)
N13 N 0.5084(6) 0.5904(6) 0.3170(4)
N14 N 0.3972(6) 1.0150(5) 0.0575(4)
C9 C 0.1037(7) 0.9116(7) 0.2527(4)
O12 O 0.2262(5) 1.1078(4) 0.5152(4)
N15 N 0.2045(6) 0.9861(5) 0.1536(4)
N16 N 0.3648(7) 0.5222(5) 0.4731(4)
O13 O 0.7783(5) 0.8113(4) 0.0792(3)
C10 C 0.1434(8) 1.0453(7) 0.3159(4)
O14 O 0.1725(6) 0.9178(5) 0.1240(4)
C11 C 0.2399(10) 0.5671(7) 0.5181(6)
O15 O 0.4989(5) 1.0547(4) 0.0843(4)
O16 O 0.3869(5) 0.9164(5) 0.8898(4)
C12 C 0.5161(10) 0.8841(8) 0.2032(6)
C13 C 0.3155(8) 0.6614(6) 0.1351(5)
N17 N 0.4707(6) 0.7168(6) 0.4577(4)
C14 C 0.2663(9) 1.0055(8) 0.4920(5)
N18 N 0.4025(7) 0.8344(6) 0.4679(5)
C15 C 0.4022(8) 0.9723(7) 0.3567(5)
C16 C 0.7121(9) 0.7285(7) 0.0523(4)
C17 C 0.0859(7) 1.0925(6) 0.3210(4)
N19 N 0.2523(6) 0.9850(5) 0.0142(4)
C18 C 0.2987(8) 1.1053(7) 0.0558(4)
C19 C 0.2176(9) 0.6516(7) 0.1598(5)
C20 C 0.2190(9) 1.0234(8) 0.1710(5)
O17 O 0.7820(5) 0.6282(4) 0.0317(4)
C21 C 0.3602(8) 0.6018(6) 0.1119(5)
C22 C 0.2947(8) 0.9969(7) 0.3375(5)
C23 C 0.6179(9) 0.6113(7) 0.0481(5)
C24 C 0.5780(9) 0.8704(8) 0.0683(5)
C25 C 0.5591(9) 0.8882(8) 0.2147(6)
C26 C 0.1413(7) 0.9251(7) 0.2672(5)
C27 C 0.1221(7) 0.9838(6) 0.2862(4)
C28 C 0.2457(8) 0.6877(7) 0.1594(4)
C29 C 0.5573(9) 0.7047(8) 0.3173(5)
C30 C 0.6748(8) 0.6112(7) 0.0351(5)
C31 C 0.3406(7) 1.0400(6) 0.0504(4)
C32 C 0.0421(6) 0.9596(6) 0.2573(4)
C33 C 0.4912(8) 0.9894(6) 0.2254(5)
C34 C 0.2603(9) 0.9646(8) 0.4751(4)
C35 C 0.2591(8) 0.5912(6) 0.1370(5)
C36 C 0.1917(9) 0.5064(7) 0.5247(5)
C37 C 0.5661(8) 0.9240(8) 0.0748(5)
C38 C 0.3696(7) 0.9344(6) 0.4947(4)
C39 C 0.6345(8) 0.8262(7) 0.0668(5)
C40 C 0.3553(6) 1.0312(6) 0.3635(4)
C41 C 0.5430(9) 0.7949(8) 0.3359(6)
O18 O 0.0849(6) 0.9904(5) 0.1195(5)
C42 C 0.0449(8) 1.0839(7) 0.3077(5)
C43 C 0.7564(7) 0.7401(6) 0.0590(5)
C44 C 0.1069(7) 0.7369(6) 0.2023(5)
C45 C 0.3159(11) 0.4584(8) 0.4802(6)
C46 C 0.3633(10) 0.8921(8) 0.4773(5)
C47 C 0.4544(8) 0.9633(7) 0.3663(5)
O19 O 0.3794(6) 0.3636(4) 0.4470(4)
N20 N 0.4629(7) 0.5451(6) 0.4455(5)
C48 C 0.4523(8) 0.9751(7) 0.2142(5)
C49 C 0.2943(9) 1.0347(8) 0.1929(5)
O20 O 0.6722(6) 0.6257(5) 0.4148(4)
C50 C 0.1915(10) 0.5579(7) 0.5300(6)
C51 C 0.1818(8) 1.0836(8) 0.1776(5)
N21 N 0.4292(8) 0.5564(6) 0.2121(7)
C52 C 0.6585(7) 0.8996(6) 0.0849(5)
C53 C 0.3054(9) 0.5170(7) 0.4907(5)
C54 C 0.3074(9) 0.9072(8) 0.4686(5)
C55 C 0.3240(9) 1.1370(7) 0.0695(5)
C56 C 0.2431(7) 1.1241(7) 0.0466(5)
C57 C 0.2192(9) 1.0644(8) 0.4997(5)
C58 C 0.5694(9) 0.5380(7) 0.4278(4)
C59 C 0.5821(7) 1.0130(6) 0.2394(5)
C60 C 0.6757(8) 0.8425(7) 0.0758(5)
C61 C 0.1003(10) 1.0492(9) 0.4632(7)
C62 C 0.3198(8) 0.9934(6) 0.5031(5)
C63 C 0.5458(9) 0.9444(9) 0.2245(6)
N22 N 0.0476(7) 0.8771(6) 0.3831(5)
N23 N 0.1329(7) 0.6112(5) 0.5519(5)
C64 C 0.5074(9) 0.6556(8) 0.4470(4)
C65 C 0.5836(10) 0.7780(9) 0.1935(5)
C66 C 0.4318(8) 0.4220(6) 0.4418(6)
C67 C 0.3837(8) 1.1113(6) 0.0753(5)
O21 O 0.1971(9) 0.5084(6) 0.2698(6)
C68 C -0.0015(8) 1.0422(7) 0.4388(5)
N24 N 0.5921(7) 0.7198(6) 0.1863(4)
C69 C 0.6079(8) 0.5648(7) 0.4242(4)
C70 C 0.3191(11) 0.5798(9) 0.3701(7)
C71 C 0.5441(13) 0.4864(9) 0.1738(10)
O22 O 0.7120(7) 0.4935(5) 0.2780(5)
O23 O 0.0928(5) 1.1663(5) 0.1726(4)
C72 C 0.7368(9) 0.7972(8) 0.0700(5)
C73 C 0.4285(8) 0.4740(7) 0.4494(6)
C74 C -0.1048(7) 1.2220(6) 0.3326(7)
C75 C 0.3865(9) 1.0220(7) 0.2095(5)
C76 C 0.1882(8) 1.0556(7) 0.3311(5)
C77 C 0.0662(10) 0.9442(9) 0.4144(6)
N25 N 0.0857(8) 0.7750(7) 0.3425(6)
C78 C 0.1241(10) 0.6247(8) 0.3051(6)
C79 C 0.3398(12) 0.7687(10) 0.2169(7)
C80 C 0.6171(8) 0.8422(7) 0.2138(6)
C81 C 0.2018(8) 1.1175(7) 0.1936(5)
C82 C 0.9158(7) 0.6109(5) 0.0954(7)
C83 C 0.1611(9) 1.0308(8) 0.4729(5)
C84 C 0.3078(7) 1.2320(5) 0.0797(5)
C85 C 0.2311(10) 0.5354(9) 0.2628(8)
C86 C 0.5238(9) 0.8297(8) 0.1972(5)
C87 C 0.3277(7) 0.5687(6) 0.1160(5)
C88 C 0.5162(7) 0.9949(6) 0.3914(5)
C89 C 0.2586(7) 1.0942(6) 0.2018(5)
O24 O 0.5380(6) 0.4473(4) 0.4208(4)
C90 C 0.1606(7) 1.0800(6) 0.4900(5)
C91 C 0.5728(10) 0.6249(8) 0.4349(5)
C92 C 0.6269(8) 0.6700(7) 0.3023(4)
C93 C 0.7175(7) 0.3559(5) -0.0039(5)
C94 C 0.5474(10) 0.6149(8) 0.3119(4)
C95 C 0.1341(11) 0.9721(10) 0.1281(7)
C96 C 0.1616(8) 0.8765(6) 0.1039(5)
C97 C 0.2738(8) 1.0004(8) 0.1818(5)
C98 C 0.4446(9) 0.3138(6) 0.4209(6)
C99 C 0.7259(9) 0.6697(8) 0.0400(6)
C100 C 0.7342(7) 0.5057(6) 0.0039(5)
O25 O 0.1782(6) 1.0400(5) -0.0166(5)
C101 C 0.1776(8) 1.1668(6) 0.5218(7)
C102 C 0.0853(9) 0.6850(8) 0.3256(6)
C103 C -0.0328(10) 0.9854(9) 0.4080(5)
C104 C 0.1098(7) 1.0715(7) 0.1516(5)
C105 C 0.4434(8) 1.0800(6) 0.4651(6)
C106 C 0.2639(9) 1.0255(8) 0.0277(5)
C107 C 0.6301(8) 0.7877(7) 0.2035(6)
C108 C 0.2531(9) 1.2928(6) 0.0911(6)
C109 C 0.6045(11) 0.6551(9) 0.4313(7)
C110 C 0.1801(11) 0.9400(8) -0.0482(8)
C111 C 0.4784(11) 0.4943(10) 0.4398(6)
C112 C 0.4929(11) 0.5414(10) 0.1947(10)
C113 C 0.3891(10) 0.7579(7) 0.1806(6)
C114 C 0.4131(8) 1.0520(7) 0.0713(5)
C115 C 0.1508(10) 1.0087(9) 0.1464(6)
C116 C 0.7346(7) 0.5560(6) 0.0109(5)
C117 C 0.0557(10) 0.9971(10) 0.4326(5)
C118 C 0.1979(8) 0.8779(6) -0.0530(6)
C119 C 0.2266(7) 1.0865(7) 0.0329(5)
C120 C 0.0233(10) 0.9348(9) 0.4005(6)
C121 C 0.5248(9) 0.6740(7) 0.3210(5)
C122 C 0.1248(10) 1.1092(9) 0.1680(6)
C123 C 0.2564(9) 0.4560(7) 0.4982(5)
C124 C 0.2811(8) 1.3323(6) 0.0926(5)
C125 C -0.0324(7) 1.1829(6) 0.3224(6)
C126 C 0.7464(10) 0.4288(7) 0.2742(7)
O26 O 0.5211(6) 0.4528(5) 0.3060(4)
C127 C 0.3194(8) 1.0050(7) 0.0371(5)
C128 C 0.6296(8) 1.0667(8) 0.2556(6)
C129 C -0.0017(10) 0.8812(9) 0.3731(7)
C130 C 0.3383(11) 0.8317(6) 0.0893(9)
C131 C 0.6178(11) 0.5829(9) 0.2969(6)
C132 C 0.4731(10) 0.6257(9) 0.4505(6)
C133 C 0.5693(7) 1.0393(6) 0.4150(6)
C134 C 0.7756(9) 0.2519(6) -0.0243(11)
C135 C 0.1841(11) 0.7572(8) 0.4746(9)
C136 C 0.6567(8) 0.6102(7) 0.2908(5)
C137 C 0.6447(11) 0.5234(9) 0.2889(7)
C138 C 0.4095(12) 0.8338(8) 0.0732(9)
C139 C 0.3863(10) 0.4797(8) 0.3386(6)
C140 C 0.6094(10) 0.4956(7) 0.2912(8)
C141 C 0.4772(8) 1.0258(8) 0.0769(5)
C142 C 0.0487(8) 0.6663(7) 0.2015(6)
C143 C 0.2123(11) 0.9934(9) -0.0085(7)
C144 C 0.7823(10) 0.3041(8) -0.0076(11)
C145 C 0.4348(12) 0.2649(8) 0.4041(9)
C146 C 0.1855(8) 1.3066(6) 0.1492(6)
C147 C -0.1109(8) 1.2104(7) 0.2823(7)
C148 C 0.3516(9) 0.7833(6) 0.2598(6)
C149 C 0.8863(10) 0.8330(9) 0.0555(9)
C150 C 0.6435(9) 1.0048(9) 0.2449(7)
C151 C 0.2475(8) 0.7362(7) 0.4826(7)
C152 C 0.0454(8) 1.1967(8) 0.1524(7)
C153 C 0.7103(9) 0.6572(8) 0.4080(8)
C154 C 0.2999(9) 0.7819(7) 0.3194(7)
C155 C 0.9386(9) 0.7517(7) 0.0919(8)
C156 C 0.8427(8) 0.7681(7) 0.0750(7)
C157 C -0.0448(8) 1.0371(7) 0.4261(5)
C158 C 0.7046(8) 0.9632(8) 0.1947(7)
C159 C 0.0667(9) 0.6045(8) 0.1307(7)
C160 C -0.0395(8) 0.6448(7) 0.2172(7)
C161 C 0.8371(11) 0.3045(9) -0.0475(10)
C162 C 0.2125(8) 0.9534(7) -0.1053(6)
C163? C 0.7107(7) 0.8257(10) 0.3095(6)
C164 C -0.1269(7) 1.2859(6) 0.3518(8)
C165 C 0.6018(7) 0.9426(6) 0.0845(5)
N26 N 0.2024(6) 0.7480(5) 0.1816(4)
C166 C 0.1483(9) 0.6760(7) 0.1806(5)
C167 C 0.1367(8) 0.7684(7) 0.2016(5)
C168 C 0.5415(11) 0.5328(8) 0.3067(6)
C169 C 0.3822(11) 0.4097(8) 0.4525(7)
C170 C 0.5003(10) 0.5683(9) 0.4400(6)
O27 O 0.0571(6) 1.0968(5) 0.4711(5)
C171 C 0.6115(8) 0.5629(6) 0.0420(4)
Cl3 Cl 0.1109(3) 0.7612(2) 0.5362(2)
Cl4 Cl 0.2278(3) 0.7958(2) 0.5248(2)
N27 N 0.5478(6) 0.5702(4) 0.0581(4)
C172 C 0.6386(12) 0.6208(12) 0.1707(9)
N28 N 0.2969(9) 0.6025(6) 0.2581(5)
C173 C 0.5728(9) 0.7156(7) 0.4448(6)
C174 C -0.0704(9) 0.9717(9) 0.3944(8)
C175 C 0.1227(10) 0.7138(8) 0.3210(7)
C176 C 0.2279(10) 0.6255(8) 0.2788(6)
C177 C 0.1002(9) 0.8290(8) 0.2254(6)
C178 C 0.0234(12) 0.8154(10) 0.3534(7)
O28 O 0.7220(5) 0.4080(4) -0.0029(3)
C179 C 0.6713(8) 0.5088(6) 0.0190(5)
O29? O 0.3088(4) 0.6397(4) 0.5822(3)
F15 F 0.4506(5) 0.6417(4) 0.2197(3)
F16 F 0.2182(5) 0.7182(3) 0.2981(3)
O30 O 0.0545(5) 0.5783(4) 0.5992(5)
N29 N 0.5764(8) 0.6305(7) 0.1850(6)
C180 C 0.6009(7) 0.4639(5) 0.0316(5)
C181 C 0.6630(9) 0.4580(6) 0.0186(6)
C182 C 0.6984(10) 0.5658(8) 0.1475(6)
C183 C 0.1918(10) 0.6844(8) 0.2989(6)
O31 O -0.1230(6) 1.0219(5) 0.3943(4)
C184 C -0.1658(9) 1.0193(8) 0.3746(7)
C185 C 0.3830(12) 0.5326(8) 0.3466(7)
C186 C -0.0619(9) 0.9224(8) 0.3750(7)
O32 O 0.0171(6) 0.6761(5) 0.6097(4)
O33? O 0.5653(8) 0.7660(5) 0.8783(8)
O34 O 0.3765(3) 0.7445(3) 0.6144(3)
O35 O 0.2661(4) 0.2281(3) 0.2424(4)
N30 N 0.4315(9) 0.5467(5) 0.3359(6)
C187 C 0.5446(8) 0.5204(6) 0.0537(5)
C188 C 0.2608(10) 0.5745(8) 0.3877(7)
O36 O -0.0193(6) 0.8017(5) 0.3518(4)
O37 O 0.7442(10) 0.4634(5) 0.1202(5)
C189 C 0.4977(13) 0.5046(10) 0.3149(7)
C190 C 0.8526(15) 0.3956(9) 0.0620(14)
C191 C 0.6529(14) 0.6667(12) 0.1713(10)
C192 C 0.1941(11) 0.5955(9) 0.2819(7)
C193 C -0.0524(11) 0.6942(9) 0.6455(11)
C194 C 0.5064(8) 1.0504(7) 0.4092(6)
C195 C 0.5043(10) 0.7451(8) 0.4568(6)
C196 C 0.8113(12) 0.4087(11) 0.2784(10)
O38 O 0.7042(7) 0.6680(6) 0.1637(7)
C197 C 0.4727(8) 0.5289(7) 0.0701(6)
C198 C 0.3319(12) 0.4742(8) 0.3520(8)
C199 C -0.1884(7) 1.1155(7) 0.3448(6)
C200 C 0.4600(11) 0.8131(9) 0.4684(6)
C201 C -0.2224(10) 1.0790(9) 0.3799(8)
C202 C -0.2726(8) 1.0807(7) 0.3610(6)
O39 O 0.4678(4) 0.4878(3) 0.0636(4)
N31 N 0.4278(6) 0.5831(5) 0.0916(4)
C203 C 0.8512(10) 0.4288(9) 0.2379(8)
C204 C 0.1056(8) 0.9753(7) -0.0134(7)
N32 N 0.1954(9) 0.6253(5) 0.4109(6)
C205 C 0.6226(13) 0.5277(11) 0.1583(9)
C206 C 0.5054(13) 0.5863(9) 0.1958(8)
C207 C 0.2640(13) 0.5219(9) 0.3797(8)
C208 C 0.1469(10) 0.5624(9) 0.4214(8)
C209? C 0.4984(7) 0.6462(6) 0.9539(7)
O40 O 0.2183(9) 0.4595(6) 0.3914(6)
O41 O 0.427(3) 0.3330(13) 0.261(2)
C210 C 0.8948(9) 0.8115(8) 0.2321(8)
C211 C 0.6124(13) 0.4797(8) 0.1553(9)
C212 C 0.3298(8) 0.5451(7) 0.2406(7)
C213 C 0.7844(11) 0.616(1) 0.3828(9)
C214 C 0.301(1) 0.5114(7) 0.2410(7)
C215 C -0.0561(9) 0.6722(7) 0.7042(7)
O42? O 0.4078(8) 0.1518(7) 0.3186(6)
C216 C 0.5085(9) 0.2074(6) 0.3810(8)
C217 C 0.7960(8) 0.4420(7) 0.3359(7)
O43 O 0.0759(6) 0.7215(6) 0.4514(5)
C218 C 0.5693(12) 0.5847(9) 0.1827(8)
C219 C 0.2103(12) 0.5118(9) 0.3945(10)
C220 C -0.0766(7) 0.7594(6) 0.6501(6)
C221 C 0.1422(8) 0.6164(7) 0.4249(8)
C222 C 0.8723(10) 0.7977(9) 0.0947(9)
C223 C 0.8071(9) 0.5924(7) 0.3201(7)
C224 C 0.2264(13) 0.4475(9) 0.2537(10)
C225 C 0.1950(11) 1.2090(7) 0.5391(9)
C226 C 0.0376(9) 0.6172(8) 0.1933(8)
O44 O 0.548(3) 0.279(3) 0.200(2)
O45 O 0.4409(7) 0.4657(4) 0.1959(5)
C227 C 0.6861(13) 0.5178(11) 0.1428(10)
O46 O 0.4678(15) 0.8502(12) 0.8886(14)
C228 C 0.7925(12) 0.9139(12) 0.3430(11)
O47 O 0.3444(11) 0.7060(12) 0.5938(8)
C229 C 0.8907(9) 0.7916(8) 0.2908(8)
C230 C 0.0692(10) 0.6179(8) 0.5858(7)
O48 O 0.0254(4) 0.8701(4) 0.0746(4)
O49 O 0.791(2) 0.701(3) 0.227(3)
C231 C 0.1706(15) 0.4322(11) 0.2588(15)
C232 C -0.0782(9) 0.6746(8) 0.6176(8)
C233 C 0.2659(12) 1.1951(10) 0.4881(13)
C234 C 0.4054(10) 0.5172(7) 0.2129(8)
O50 O 0.8869(5) 0.0027(4) 0.2134(3)
O51 O 0.6671(10) 0.3165(5) 0.1557(6)
C235? C 0.396(3) 0.1685(13) 0.2912(15)
C236 C 0.8211(9) 0.6429(9) 0.3882(9)
C237 C 0.8671(12) 0.8557(10) 0.3125(9)
C238 C 0.1546(14) 0.4575(11) 0.4201(11)
O52 O 0.0612(18) 0.8139(14) 0.9424(12)
C239 C 0.8107(13) 0.4564(11) 0.1003(12)
O53 O 0.0719(8) 0.4950(19) 0.0485(13)
C240 C 0.1317(11) 1.2716(7) 0.5536(12)
O54? O 0.6688(4) 0.8545(6) 0.3840(4)
O55? O 0.3062(12) 0.1966(6) 0.2853(9)
C241 C 0.0093(9) 0.7734(8) 0.4812(6)
O56 O 0.0219(7) 0.6676(6) 0.4732(7)
O57 O 0.9831(11) 0.5321(15) 0.4238(18)
O58 O 0.168(4) 0.8347(19) 0.8213(17)
O59 O 0.0537(19) 0.4536(12) 0.1311(18)
O60 O 0.0077(15) 0.557(3) 0.3512(16)
C242 C 0.0209(10) 1.2666(9) 0.1650(9)
C243 C 0.3920(12) 0.2512(9) 0.4531(10)
C244 C 0.0764(11) 0.6675(8) 0.4529(8)
C245? C 0.264(3) 0.2056(18) 0.3587(13)
O61 O 0.7345(13) 0.3146(6) 0.2306(7)
C246 C 0.1910(16) 0.3918(12) 0.3994(17)
O62 O 0.268(3) 0.8339(11) 0.7703(9)
C247 C 0.0846(10) 1.2581(8) 0.1156(10)
C248 C -0.0266(11) 1.2798(8) 0.1399(11)
O63 O 0.9571(19) 0.941(3) 0.144(2)
O64 O 0.5695(18) 0.7939(10) 0.8649(15)
C249 C 0.8711(14) 0.5289(15) 0.1593(11)
C250? C 0.6995(18) 0.7908(12) 0.4138(15)
O65? O 0.7725(5) 0.7549(5) 0.2319(5)
C251 C 0.242(2) 0.3534(11) 0.4252(13)
C252? C 0.6419(4) 0.5838(3) 0.9025(3)
C253? C 0.4227(4) 0.6778(3) 0.9620(4)
C254? C 0.5806(7) 0.6159(5) 0.9148(7)
C255 C 0.3211(16) 0.6724(9) 0.6068(14)
C256 C 0.8453(14) 0.3568(10) 0.1010(11)
O66 O 0.057(3) 0.869(2) 0.882(5)
O67 O 0.0544(8) 0.3780(8) 0.0014(13)
C257 C 0.2164(17) 0.3657(11) 0.2528(16)
C258 C 0.148(2) 0.3793(13) 0.4228(17)
C259 C 0.8841(10) 0.5223(13) 0.1049(10)
C260 C 0.164(2) 0.4582(15) 0.2016(17)
O68 O 0.077(2) 0.371(3) 0.0730(18)
C261 C 0.405(5) 0.316(2) 0.252(3)
C262 C 0.9210(14) 0.3785(11) 0.0496(15)
O69 O 0.0016(16) 0.5253(17) 0.747(3)
C263 C 0.7822(14) 0.9286(10) 0.2937(13)
O70 O 0.5286(15) 0.3299(10) 0.2678(10)
C264 C 0.8272(15) 0.5998(14) 0.1791(10)
C265 C 0.8483(13) 0.6145(14) 0.1173(10)
H1 H 0.36580 0.96810 0.19690
H2 H 0.24530 0.97440 0.31500
H3 H 0.27030 1.08120 0.35630
H4 H 0.48050 0.77990 0.32970
H5 H 0.48000 0.95000 0.07270
H6 H 0.17330 0.83110 0.22290
H7 H -0.01730 1.04570 0.27540
H8 H 0.53840 0.89380 0.36490
H9 H 0.13900 0.96480 0.43950
H10 H 0.63750 0.69130 0.05420
H11 H 0.25650 0.79730 0.39470
H12 H 0.28410 0.83930 0.36610
H13 H 0.33380 0.77650 0.36710
H14 H 0.38980 0.81180 0.46160
H15 H 0.07510 1.12940 0.33310
H16 H 0.01500 0.95200 0.24840
H17 H 0.48060 1.02740 0.23310
H18 H 0.24050 0.56830 0.13640
H19 H 0.15200 0.50460 0.53750
H20 H 0.40570 0.92540 0.50110
H21 H 0.35980 1.06070 0.37440
H22 H 0.79700 0.71100 0.05610
H23 H 0.06050 0.75430 0.21660
H24 H 0.42160 0.56900 0.45430
H25 H 0.40020 0.59230 0.22370
H26 H 0.68600 0.90920 0.09140
H27 H 0.21630 1.16350 0.04990
H28 H 0.59060 0.49790 0.42190
H29 H 0.54050 1.03750 0.27150
H30 H 0.58140 1.03040 0.20770
H31 H 0.32260 1.02310 0.51560
H32 H 0.47480 0.39050 0.42720
H33 H 0.40140 1.13280 0.08120
H34 H -0.01230 1.07860 0.45230
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H38 H -0.13350 1.21040 0.36300
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H42 H 0.30270 0.80120 0.21430
H43 H 0.64620 0.84920 0.22030
H44 H 0.17620 1.15740 0.19910
H45 H 0.34820 1.22620 0.04710
H46 H 0.31810 1.22430 0.10990
H47 H 0.35460 0.52920 0.10370
H48 H 0.51730 0.97080 0.41920
H49 H 0.55850 0.97500 0.35830
H50 H 0.27130 1.11730 0.21250
H51 H 0.12770 1.11770 0.49470
H52 H 0.65220 0.68730 0.30030
H53 H 0.71200 0.35030 -0.03500
H54 H 0.67870 0.35890 0.02880
H55 H 0.19450 0.83800 0.10190
H56 H 0.16560 0.88220 0.06830
H57 H 0.11740 0.88180 0.12810
H58 H 0.46370 0.30200 0.44560
H59 H 0.47460 0.32220 0.38900
H60 H 0.77380 0.47060 -0.01030
H61 H 0.13350 1.17330 0.54920
H62 H 0.17620 1.17420 0.48780
H63 H 0.03870 0.70440 0.34090
H64 H 0.07400 1.08580 0.14390
H65 H 0.43670 1.11730 0.47480
H66 H 0.44960 1.05680 0.49210
H67 H 0.40480 1.08430 0.46310
H68 H 0.66820 0.75660 0.20270
H69 H 0.24120 1.29930 0.06150
H70 H 0.38860 0.74780 0.14840
H71 H 0.42460 0.72600 0.18480
H72 H 0.39640 0.79080 0.17720
H73 H 0.77580 0.55460 -0.00070
H74 H 0.24570 0.85460 -0.07480
H75 H 0.17530 0.87150 -0.06980
H76 H 0.18430 0.86740 -0.01740
H77 H 0.18950 1.10170 0.02680
H78 H 0.25870 0.42070 0.49300
H79 H 0.24780 1.37180 0.09850
H80 H 0.32050 1.32390 0.05850
H81 H 0.29280 1.32620 0.12160
H82 H -0.00210 1.19320 0.29270
H83 H -0.02880 1.18790 0.35470
H84 H 0.75700 0.41050 0.23990
H85 H 0.71660 0.41770 0.30340
H86 H 0.59210 1.08550 0.29110
H87 H 0.61940 1.08750 0.22860
H88 H 0.66850 1.06600 0.25390
H89 H 0.60920 1.01920 0.38100
H90 H 0.57210 1.01640 0.44290
H91 H 0.56510 1.07550 0.42460
H92 H 0.73720 0.25090 0.00480
H93 H 0.81540 0.21630 -0.03130
H94 H 0.77020 0.25720 -0.05650
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H96 H 0.42810 0.44680 0.32330
H97 H 0.62900 0.45570 0.28330
H98 H 0.03400 0.69590 0.18100
H99 H 0.02390 0.68330 0.23970
H100 H 0.78280 0.30250 0.02740
H101 H 0.15080 1.34520 0.15420
H102 H 0.19620 1.30290 0.17860
H103 H 0.17000 1.27980 0.14870
H104 H -0.15690 1.23240 0.28970
H105 H -0.09600 1.17000 0.27440
H106 H -0.08350 1.22150 0.25160
H107 H 0.34760 0.82150 0.25850
H108 H 0.39710 0.75620 0.25280
H109 H 0.90290 0.85430 0.06560
H110 H 0.84590 0.85950 0.05380
H111 H 0.91970 0.80930 0.02050
H112 H 0.64290 0.98700 0.27700
H113 H 0.00710 1.18990 0.17060
H114 H 0.06630 1.18380 0.11360
H115 H 0.69540 0.67690 0.44330
H116 H 0.70150 0.68590 0.38510
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H118 H 0.30960 0.74200 0.32000
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H121 H 0.96560 0.72600 0.05760
H122 H 0.87360 0.74890 0.03750
H123 H 0.83680 0.73930 0.09710
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H128 H 0.11480 0.58300 0.11400
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H141 H -0.17200 1.31050 0.35770
H142 H -0.09720 1.29780 0.32430
H143 H 0.58920 0.98150 0.09050
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H149 H -0.08960 0.91700 0.36510
H150 H 0.42100 0.58220 0.34220
H151 H 0.84400 0.39260 0.03170
H152 H 0.50190 1.07550 0.38220
H153 H 0.83540 0.36670 0.27500
H154 H 0.33780 0.43820 0.34320
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H156 H -0.22270 1.15360 0.34780
H157 H -0.16150 1.09710 0.30740
H158 H -0.24820 1.09770 0.41810
H159 H -0.29570 1.06070 0.38320
H160 H -0.24810 1.06230 0.32360
H161 H -0.30460 1.12000 0.36440
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H163 H 0.88830 0.42230 0.24360
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H172 H 0.32840 0.47230 0.22660
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H191 H 0.20080 1.19920 0.57150
H192 H 0.05720 0.58370 0.20890
H193 H 0.12870 0.44960 0.29320
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H195 H -0.12470 0.68600 0.64130
H196 H -0.05290 0.63340 0.60770
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H198 H 0.27710 1.22440 0.49070
H199 H 0.26310 1.19430 0.45500
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H201 H 0.80770 0.65150 0.42600
H202 H 0.81090 0.67790 0.37330
H203 H 0.12280 0.48010 0.40670
H204 H 0.13360 0.46740 0.45930
H205 H 0.82210 0.45500 0.12930
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H211 H -0.01270 0.76860 0.51820
H212 H -0.01770 0.77860 0.46400
H213 H 0.00550 1.28620 0.20090
H214 H 0.40670 0.21060 0.44820
H215 H 0.34620 0.27240 0.45960
H216 H 0.39500 0.26160 0.48360
H217 H 0.21220 0.38180 0.35980
H218 H 0.08400 1.29450 0.11060
H219 H 0.08780 1.24200 0.08400
H220 H 0.12270 1.23220 0.12060
H221 H -0.06720 1.28000 0.16640
H222 H -0.00470 1.25070 0.10880
H223 H -0.03730 1.31690 0.12870
H224 H 0.28260 0.35560 0.40660
H225 H 0.25140 0.31400 0.42090
H226 H 0.22010 0.36840 0.46320
H227 H 0.87400 0.31760 0.08230
H228 H 0.79940 0.36450 0.11940
H229 H 0.85780 0.36260 0.12710
H230 H 0.21240 0.35630 0.28770
H231 H 0.26240 0.35540 0.22820
H232 H 0.20250 0.34470 0.23890
H233 H 0.11450 0.39780 0.41090
H234 H 0.12790 0.39180 0.46120
H235 H 0.16670 0.33830 0.41540
H236 H 0.12930 0.45380 0.19920
H237 H 0.20570 0.43690 0.16960
H238 H 0.15160 0.49830 0.20470
H239 H 0.93830 0.39840 0.02180
H240 H 0.94830 0.33770 0.03700
H241 H 0.92160 0.38820 0.08180
#END
