
###########################################################################
#
#                 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.
#
###########################################################################

data_CSD_CIF_VAYMEO
_audit_creation_date 2006-02-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VAYMEO
_database_code_depnum_ccdc_archive 'CCDC 279127'
_chemical_formula_sum 'C262 H271 Cl7 N34 O44'
_chemical_formula_moiety
;
C232 H230 Cl2 N34 O36,5(C6 H5 Cl1),8(H2 O1)
;
_journal_coden_Cambridge 40
_journal_volume 102
_journal_year 2005
_journal_page_first 16146
_journal_name_full 'Proc.Nat.Acad.Sci.USA '
loop_
_publ_author_name
"C.Dolain"
"J.-M.Leger"
"N.Delsuc"
"H.Gornitzka"
"I.Huc"
_chemical_name_systematic
;
1,3-bis(8-(8-(8-(8-(8-(8-(8-(4-Isobutoxy-8-nitroquinolin-2-ylcarbonylamino)-4-
isobutoxyquinolin-2-ylcarbonylamino)-5-chloro-4-isobutoxyquinolin-2-ylcarbonyl
amino)-4-isobutoxyquinolin-2-ylcarbonylamino)-4-isobutoxyquinolin-2-ylcarbonyl
amino)-4-isobutoxyquinolin-2-ylcarbonylamino)-4-isobutoxyquinolin-2-ylcarbonyl
amino)-4-isobutoxyquinolin-2-ylcarbonylaminomethyl)benzene chlorobenzene 
solvate octahydrate
;
_cell_volume  13500.169
_exptl_crystal_colour 'yellow'
_exptl_special_details
;
to reproduce the structure described in the paper, one of the atom labels in 
the cif has been changed from C to O (C177 in the original cif)
;
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'chlorobenzene/hexane'
_diffrn_ambient_temperature 153
_refine_special_details
;
Some water molecules are disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.1691
_refine_ls_wR_factor_gt 0.1691
_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 20.6050(13)
_cell_length_b 26.0197(17)
_cell_length_c 26.9496(18)
_cell_angle_alpha 85.310(5)
_cell_angle_beta 74.073(4)
_cell_angle_gamma 76.365(4)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
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
O1 O 1.0336(5) 0.1659(4) 0.3303(4)
O2 O 1.1396(6) 0.1240(5) 0.3014(4)
N1 N 1.0944(8) 0.1652(6) 0.3089(5)
C1 C 1.1134(7) 0.2184(6) 0.2954(4)
C2 C 1.0601(7) 0.2597(6) 0.2913(4)
H1 H 1.01400 0.25480 0.30100
C3 C 1.0733(7) 0.3106(6) 0.2724(5)
H2 H 1.03630 0.33990 0.27100
C4 C 1.1401(7) 0.3157(5) 0.2566(4)
H3 H 1.15040 0.34850 0.24260
C5 C 1.1934(7) 0.2727(5) 0.2609(5)
C6 C 1.1811(7) 0.2226(5) 0.2805(4)
N2 N 1.2321(6) 0.1833(4) 0.2891(3)
C7 C 1.2973(7) 0.1880(5) 0.2735(4)
C8 C 1.3165(7) 0.2355(5) 0.2470(4)
H4 H 1.36350 0.23790 0.23360
C9 C 1.2657(8) 0.2742(5) 0.2428(5)
O3 O 1.2759(4) 0.3231(3) 0.2229(3)
C10 C 1.3481(6) 0.3280(4) 0.2064(4)
H5 H 1.37460 0.30330 0.17810
H6 H 1.36970 0.31940 0.23550
C11 C 1.3482(7) 0.3857(5) 0.1876(5)
H7 H 1.32430 0.39330 0.15930
C12 C 1.3104(7) 0.4250(5) 0.2294(5)
H8 H 1.26120 0.42400 0.23980
H9 H 1.31550 0.46050 0.21650
H10 H 1.32980 0.41600 0.25920
C13 C 1.4238(6) 0.3892(5) 0.1646(5)
H11 H 1.44380 0.36710 0.13390
H12 H 1.45000 0.37670 0.19020
H13 H 1.42590 0.42600 0.15480
C14 C 1.3561(8) 0.1418(5) 0.2788(5)
O4 O 1.4167(5) 0.1417(3) 0.2589(4)
N3 N 1.3307(5) 0.1039(4) 0.3090(3)
H14 H 1.28550 0.10970 0.32150
C15 C 1.3707(7) 0.0546(5) 0.3229(5)
C16 C 1.4420(7) 0.0399(5) 0.3027(5)
H15 H 1.46660 0.06320 0.28040
C17 C 1.4765(8) -0.0097(5) 0.3160(6)
H16 H 1.52550 -0.01940 0.30400
C18 C 1.4406(6) -0.0462(5) 0.3467(4)
H17 H 1.46470 -0.08040 0.35470
C19 C 1.3684(7) -0.0305(5) 0.3650(4)
C20 C 1.3316(6) 0.0205(5) 0.3547(4)
N4 N 1.2627(5) 0.0393(3) 0.3747(3)
C21 C 1.2281(6) 0.0052(4) 0.4065(4)
C22 C 1.2590(6) -0.0472(4) 0.4171(4)
H18 H 1.23220 -0.06990 0.43820
C23 C 1.3274(7) -0.0647(4) 0.3966(4)
O5 O 1.3659(4) -0.1132(3) 0.4037(3)
C24 C 1.3307(6) -0.1493(4) 0.4394(5)
H19 H 1.29400 -0.15770 0.42640
H20 H 1.30930 -0.13310 0.47380
C25 C 1.3859(5) -0.1993(4) 0.4430(5)
H21 H 1.40480 -0.21670 0.40870
C26 C 1.4437(6) -0.1849(5) 0.4598(5)
H22 H 1.48010 -0.21680 0.46060
H23 H 1.42540 -0.16980 0.49440
H24 H 1.46320 -0.15890 0.43540
C27 C 1.3510(6) -0.2361(4) 0.4829(5)
H25 H 1.38430 -0.26960 0.48470
H26 H 1.31160 -0.24300 0.47290
H27 H 1.33470 -0.21950 0.51670
C28 C 1.1537(6) 0.0247(5) 0.4282(4)
O6 O 1.1191(4) -0.0078(3) 0.4525(3)
N5 N 1.1242(5) 0.0774(3) 0.4247(3)
H28 H 1.15160 0.09890 0.41030
C29 C 1.0519(6) 0.0998(4) 0.4429(4)
C30 C 1.0016(6) 0.0724(4) 0.4601(4)
H29 H 1.01460 0.03490 0.46240
C31 C 0.9312(6) 0.0970(4) 0.4746(4)
H30 H 0.89660 0.07700 0.48670
C32 C 0.9146(6) 0.1493(5) 0.4708(4)
C33 C 0.9609(6) 0.1837(4) 0.4533(4)
C34 C 1.0337(6) 0.1559(4) 0.4398(4)
Cl1 Cl 0.82556(16) 0.17464(13) 0.48804(15)
N6 N 1.0871(4) 0.1823(3) 0.4248(3)
C35 C 1.0683(6) 0.2343(5) 0.4210(4)
C36 C 0.9994(6) 0.2642(4) 0.4315(4)
H31 H 0.98950 0.30160 0.42690
C37 C 0.9489(6) 0.2381(5) 0.4480(4)
O7 O 0.8810(4) 0.2633(3) 0.4577(3)
C38 C 0.8633(6) 0.3194(4) 0.4541(5)
H32 H 0.88260 0.33160 0.41850
H33 H 0.88230 0.33500 0.47780
C39 C 0.7842(6) 0.3364(4) 0.4690(5)
H34 H 0.76650 0.32120 0.50400
C40 C 0.7518(7) 0.3158(5) 0.4311(5)
H35 H 0.76570 0.27710 0.43010
H36 H 0.76790 0.33070 0.39650
H37 H 0.70120 0.32670 0.44280
C41 C 0.7619(7) 0.3947(4) 0.4721(5)
H38 H 0.78100 0.40720 0.49720
H39 H 0.71130 0.40490 0.48300
H40 H 0.77870 0.41060 0.43820
C42 C 1.1260(7) 0.2644(5) 0.4038(4)
O8 O 1.1145(3) 0.3118(3) 0.3913(3)
N7 N 1.1880(5) 0.2348(3) 0.4062(3)
H41 H 1.18820 0.20300 0.42020
C43 C 1.2527(6) 0.2485(5) 0.3891(4)
C44 C 1.2618(6) 0.2969(4) 0.3701(4)
H42 H 1.22310 0.32430 0.36750
C45 C 1.3284(6) 0.3059(5) 0.3544(4)
H43 H 1.33470 0.33950 0.34020
C46 C 1.3847(6) 0.2681(5) 0.3588(4)
H44 H 1.42950 0.27540 0.34680
C47 C 1.3770(6) 0.2173(5) 0.3815(4)
C48 C 1.3101(6) 0.2081(4) 0.3980(4)
N8 N 1.2968(4) 0.1636(4) 0.4224(3)
C49 C 1.3520(6) 0.1266(4) 0.4304(4)
C50 C 1.4187(6) 0.1298(5) 0.4130(4)
H45 H 1.45560 0.10140 0.41710
C51 C 1.4302(6) 0.1773(5) 0.3887(5)
O9 O 1.4952(4) 0.1879(3) 0.3706(3)
C52 C 1.5516(5) 0.1556(5) 0.3884(5)
H46 H 1.56230 0.11930 0.37520
H47 H 1.53830 0.15360 0.42660
C53 C 1.6151(6) 0.1793(6) 0.3695(6)
H48 H 1.62910 0.17590 0.33110
C54 C 1.6735(5) 0.1424(5) 0.3884(5)
H49 H 1.68340 0.10740 0.37350
H50 H 1.65940 0.13930 0.42610
H51 H 1.71520 0.15690 0.37770
C55 C 1.6034(9) 0.2340(6) 0.3785(10)
H52 H 1.56620 0.25360 0.36360
H53 H 1.64590 0.24640 0.36250
H54 H 1.59010 0.23990 0.41580
C56 C 1.3339(7) 0.0770(5) 0.4612(5)
O10 O 1.3786(4) 0.0375(3) 0.4599(3)
N9 N 1.2677(5) 0.0847(3) 0.4898(3)
H55 H 1.24310 0.11730 0.48910
C57 C 1.2327(7) 0.0492(5) 0.5199(5)
C58 C 1.2616(6) -0.0028(4) 0.5299(4)
H56 H 1.31010 -0.01640 0.51790
C59 C 1.2176(7) -0.0357(5) 0.5582(5)
H57 H 1.23690 -0.07220 0.56280
C60 C 1.1472(7) -0.0163(5) 0.5794(4)
H58 H 1.11920 -0.03890 0.59930
C61 C 1.1187(7) 0.0363(5) 0.5712(4)
C62 C 1.1603(7) 0.0689(5) 0.5436(4)
N10 N 1.1330(5) 0.1235(4) 0.5386(3)
C63 C 1.0674(7) 0.1436(5) 0.5578(4)
C64 C 1.0213(6) 0.1138(5) 0.5842(4)
H59 H 0.97350 0.12940 0.59680
C65 C 1.0478(7) 0.0586(5) 0.5920(4)
O11 O 1.0091(4) 0.0257(3) 0.6183(3)
C66 C 0.9378(6) 0.0468(4) 0.6426(4)
H60 H 0.91230 0.06000 0.61620
H61 H 0.93310 0.07660 0.66480
C67 C 0.9084(7) 0.0024(5) 0.6749(5)
H62 H 0.91530 -0.02680 0.65090
C68 C 0.9482(7) -0.0198(5) 0.7149(5)
H63 H 0.99780 -0.03000 0.69760
H64 H 0.93220 -0.05090 0.73210
H65 H 0.94040 0.00710 0.74050
C69 C 0.8320(6) 0.0202(5) 0.6979(5)
H66 H 0.80980 0.03650 0.67090
H67 H 0.82330 0.04600 0.72470
H68 H 0.81290 -0.01040 0.71300
C70 C 1.0448(8) 0.2039(5) 0.5527(4)
O12 O 0.9839(4) 0.2237(3) 0.5606(3)
N11 N 1.1009(4) 0.2256(3) 0.5409(3)
H69 H 1.14140 0.20390 0.53890
C71 C 1.1003(6) 0.2777(5) 0.5320(4)
C72 C 1.0436(6) 0.3172(5) 0.5348(4)
H70 H 0.99840 0.31080 0.54690
C73 C 1.0545(7) 0.3719(5) 0.5183(5)
H71 H 1.01590 0.39980 0.51680
C74 C 1.1184(7) 0.3816(5) 0.5055(4)
H72 H 1.12430 0.41660 0.49700
C75 C 1.1777(6) 0.3390(5) 0.5046(4)
C76 C 1.1664(6) 0.2885(5) 0.5207(4)
N12 N 1.2213(5) 0.2482(3) 0.5256(3)
C77 C 1.2847(6) 0.2569(4) 0.5140(4)
C78 C 1.2999(6) 0.3056(4) 0.4971(4)
H73 H 1.34600 0.31050 0.48870
C79 C 1.2438(7) 0.3475(4) 0.4929(4)
O13 O 1.2525(5) 0.3992(3) 0.4773(3)
C80 C 1.3224(7) 0.4078(4) 0.4634(5)
H74 H 1.35180 0.38600 0.43360
H75 H 1.34350 0.39880 0.49280
C81 C 1.3145(8) 0.4664(5) 0.4496(7)
H76 H 1.28030 0.48870 0.47790
C82 C 1.2921(9) 0.4743(7) 0.4010(7)
H77 H 1.24930 0.46190 0.40620
H78 H 1.32840 0.45410 0.37340
H79 H 1.28400 0.51190 0.39140
C83 C 1.3869(8) 0.4778(6) 0.4393(8)
H80 H 1.38510 0.51480 0.42810
H81 H 1.41940 0.45450 0.41230
H82 H 1.40230 0.47140 0.47100
C84 C 1.3431(7) 0.2127(5) 0.5212(5)
O14 O 1.4025(4) 0.2154(3) 0.5073(3)
N13 N 1.3181(4) 0.1723(3) 0.5506(3)
H83 H 1.27280 0.17740 0.56150
C85 C 1.3562(7) 0.1233(5) 0.5655(4)
C86 C 1.4259(6) 0.1063(4) 0.5489(4)
H84 H 1.45320 0.12730 0.52570
C87 C 1.4564(6) 0.0574(4) 0.5667(4)
H85 H 1.50520 0.04520 0.55520
C88 C 1.4178(7) 0.0256(5) 0.6010(4)
H86 H 1.44000 -0.00820 0.61130
C89 C 1.3470(7) 0.0438(5) 0.6199(4)
C90 C 1.3142(7) 0.0946(5) 0.6032(4)
N14 N 1.2450(5) 0.1152(3) 0.6213(3)
C91 C 1.2060(7) 0.0870(5) 0.6537(4)
C92 C 1.2320(6) 0.0368(4) 0.6722(4)
H87 H 1.20190 0.01740 0.69500
C93 C 1.3023(7) 0.0160(4) 0.6568(5)
O15 O 1.3356(4) -0.0288(3) 0.6781(3)
C94 C 1.2972(6) -0.0509(4) 0.7240(4)
H88 H 1.26990 -0.07360 0.71490
H89 H 1.26480 -0.02230 0.74630
C95 C 1.3476(6) -0.0834(5) 0.7523(5)
H90 H 1.38440 -0.10810 0.72730
C96 C 1.3821(7) -0.0497(5) 0.7758(5)
H91 H 1.40870 -0.02990 0.74840
H92 H 1.41330 -0.07260 0.79430
H93 H 1.34660 -0.02490 0.80000
C97 C 1.3112(6) -0.1166(5) 0.7967(5)
H94 H 1.34550 -0.13880 0.81290
H95 H 1.28860 -0.13920 0.78280
H96 H 1.27640 -0.09300 0.82230
C98 C 1.1319(7) 0.1105(5) 0.6725(5)
O16 O 1.0891(4) 0.0846(3) 0.6945(3)
N15 N 1.1181(5) 0.1636(4) 0.6662(3)
H97 H 1.15480 0.17740 0.65550
C99 C 1.0531(7) 0.2007(5) 0.6744(4)
C100 C 0.9873(6) 0.1886(5) 0.6899(4)
H98 H 0.98330 0.15290 0.69670
C101 C 0.9307(7) 0.2272(5) 0.6949(4)
H99 H 0.88680 0.21830 0.70690
C102 C 0.9331(6) 0.2795(5) 0.6833(5)
H100 H 0.89160 0.30520 0.68390
C103 C 0.9962(7) 0.2949(5) 0.6706(4)
C104 C 1.0585(7) 0.2544(5) 0.6663(4)
N16 N 1.1232(5) 0.2643(4) 0.6533(3)
C105 C 1.1279(7) 0.3147(5) 0.6466(4)
C106 C 1.0705(6) 0.3583(5) 0.6486(4)
H101 H 1.07700 0.39340 0.64250
C107 C 1.0042(7) 0.3480(5) 0.6599(5)
O17 O 0.9454(4) 0.3844(3) 0.6635(3)
C108 C 0.9503(7) 0.4386(4) 0.6525(6)
H102 H 0.98230 0.44190 0.61810
H103 H 0.96770 0.45160 0.67880
C109 C 0.8778(7) 0.4700(5) 0.6537(7)
H104 H 0.86200 0.45710 0.62610
C110 C 0.8287(9) 0.4621(6) 0.7058(7)
H105 H 0.82810 0.42450 0.71130
H106 H 0.78200 0.48260 0.70650
H107 H 0.84440 0.47410 0.73320
C111 C 0.8808(7) 0.5271(5) 0.6428(6)
H108 H 0.91450 0.53030 0.60970
H109 H 0.89500 0.54040 0.67030
H110 H 0.83500 0.54790 0.64140
C112 C 1.1989(8) 0.3256(6) 0.6362(5)
O18 O 1.2076(4) 0.3711(3) 0.6283(3)
N17 N 1.2498(5) 0.2835(4) 0.6382(3)
H111 H 1.23960 0.25220 0.64310
C113 C 1.3193(6) 0.2861(5) 0.6330(4)
H112 H 1.31970 0.31910 0.64860
H113 H 1.34360 0.28720 0.59590
C114 C 1.3588(8) 0.2377(6) 0.6596(5)
C115 C 1.4255(7) 0.2358(6) 0.6558(5)
H114 H 1.44810 0.26170 0.63620
C116 C 1.4616(9) 0.1937(8) 0.6823(7)
H115 H 1.50920 0.19150 0.67930
C117 C 1.4311(10) 0.1573(7) 0.7110(6)
H116 H 1.45530 0.13030 0.72940
C118 C 1.362(1) 0.1606(7) 0.7126(6)
C119 C 1.3253(7) 0.2020(5) 0.6896(5)
H117 H 1.27700 0.20590 0.69460
C120 C 1.3282(8) 0.1202(5) 0.7470(5)
H118 H 1.32910 0.09050 0.72600
H119 H 1.35460 0.10600 0.77270
N18 N 1.2551(8) 0.1443(5) 0.7745(5)
H120 H 1.24730 0.17730 0.78370
C121 C 1.1988(11) 0.1222(7) 0.7871(5)
O19 O 1.2087(5) 0.0732(4) 0.7864(3)
C122 C 1.1292(11) 0.1589(7) 0.7970(5)
N19 N 1.1332(6) 0.2099(5) 0.7904(4)
C123 C 1.0707(10) 0.2439(7) 0.7983(5)
C124 C 1.0073(10) 0.2268(7) 0.8104(5)
C125 C 1.0141(11) 0.1676(8) 0.8161(6)
C126 C 1.0761(10) 0.1364(6) 0.8091(6)
H121 H 1.08220 0.09910 0.81270
O20 O 0.9490(6) 0.1585(4) 0.8304(4)
C127 C 0.9533(9) 0.1035(6) 0.8324(6)
H122 H 0.97710 0.08630 0.85870
H123 H 0.97970 0.08780 0.79850
C128 C 0.8792(9) 0.0954(8) 0.8463(7)
H124 H 0.87970 0.05680 0.84760
C129 C 0.8394(8) 0.1239(6) 0.8090(5)
H125 H 0.86420 0.11190 0.77390
H126 H 0.83500 0.16200 0.81070
H127 H 0.79320 0.11610 0.81820
C130 C 0.8463(11) 0.1188(10) 0.9000(6)
H128 H 0.87250 0.10020 0.92390
H129 H 0.79840 0.11470 0.91200
H130 H 0.84690 0.15640 0.89840
C131 C 0.9441(9) 0.2641(6) 0.8165(5)
H131 H 0.90160 0.25290 0.82670
C132 C 0.9440(9) 0.3195(7) 0.8072(5)
H132 H 0.90200 0.34520 0.80950
C133 C 1.0060(9) 0.3338(7) 0.7948(6)
H133 H 1.00510 0.37040 0.78930
C134 C 1.0665(10) 0.3018(7) 0.7899(5)
N20 N 1.1308(7) 0.3132(4) 0.7800(4)
H134 H 1.16570 0.28710 0.78250
C135 C 1.1455(9) 0.3662(7) 0.7652(5)
O21 O 1.1064(7) 0.4029(4) 0.7577(4)
C136 C 1.2199(9) 0.3564(6) 0.7632(5)
N21 N 1.2605(7) 0.3171(5) 0.7799(4)
C137 C 1.3261(10) 0.3099(8) 0.7804(6)
C138 C 1.3605(11) 0.3524(9) 0.7503(7)
C139 C 1.3172(12) 0.3970(8) 0.7304(8)
C140 C 1.2463(10) 0.4018(6) 0.7375(6)
H135 H 1.21750 0.43220 0.72650
O22 O 1.3529(8) 0.4345(7) 0.7066(7)
C141 C 1.3156(13) 0.4759(11) 0.6832(10)
H136 H 1.32530 0.51000 0.68920
H137 H 1.26530 0.47790 0.69640
C142 C 1.3410(17) 0.4625(13) 0.6256(11)
H138 H 1.32630 0.42950 0.62130
C143 C 1.310(2) 0.5047(17) 0.5922(12)
H139 H 1.26720 0.49780 0.58860
H140 H 1.34310 0.50480 0.55810
H141 H 1.30080 0.53920 0.60810
C144 C 1.4189(16) 0.451(2) 0.6073(11)
H142 H 1.43870 0.42510 0.63040
H143 H 1.43450 0.48410 0.60730
H144 H 1.43400 0.43750 0.57220
C145 C 1.4293(11) 0.3462(10) 0.7485(8)
H145 H 1.45090 0.37500 0.73670
C146 C 1.4668(12) 0.3011(11) 0.7627(9)
H146 H 1.51590 0.29390 0.75220
C147 C 1.4303(10) 0.2624(8) 0.7953(8)
H147 H 1.45370 0.23370 0.81260
C148 C 1.3643(11) 0.2699(9) 0.7990(7)
N22 N 1.3263(7) 0.2337(6) 0.8287(5)
H148 H 1.28140 0.24550 0.83330
C149 C 1.3419(13) 0.1837(9) 0.8529(7)
O23 O 1.4022(8) 0.1640(5) 0.8481(5)
C150 C 1.2749(14) 0.1658(8) 0.8789(7)
N23 N 1.2181(10) 0.1918(5) 0.8899(6)
C151 C 1.1645(14) 0.1710(8) 0.9132(7)
C152 C 1.1632(14) 0.1205(9) 0.9218(8)
C153 C 1.2139(19) 0.0888(8) 0.9219(9)
C154 C 1.2892(11) 0.1005(6) 0.8940(5)
H149 H 1.33260 0.07590 0.88740
O24 O 1.2314(10) 0.0339(5) 0.9269(5)
C155 C 1.2997(12) 0.0021(8) 0.9231(9)
H150 H 1.32320 0.01470 0.94560
H151 H 1.32900 -0.00030 0.88710
C156 C 1.2780(14) -0.0521(8) 0.9437(10)
H152 H 1.24320 -0.05880 0.92690
C157 C 1.3450(14) -0.0923(8) 0.9275(9)
H153 H 1.36840 -0.08540 0.89150
H154 H 1.33570 -0.12780 0.93070
H155 H 1.37480 -0.09000 0.94970
C158 C 1.2516(17) -0.0551(10) 1.0027(9)
H156 H 1.20760 -0.02930 1.01400
H157 H 1.28560 -0.04710 1.01840
H158 H 1.24460 -0.09070 1.01340
C159 C 1.1149(17) 0.0962(8) 0.9398(9)
H159 H 1.12190 0.05890 0.94440
C160 C 1.0558(13) 0.1280(9) 0.9509(7)
H160 H 1.01790 0.11290 0.96860
C161 C 1.0388(11) 0.1855(7) 0.9398(6)
H161 H 0.99340 0.20700 0.94460
C162 C 1.1023(12) 0.2033(8) 0.9204(6)
N24 N 1.1000(7) 0.2547(5) 0.9127(4)
H162 H 1.14130 0.26180 0.90180
C163 C 1.0475(11) 0.2992(8) 0.9180(6)
O25 O 0.9846(6) 0.2963(4) 0.9316(4)
C164 C 1.0642(9) 0.3520(6) 0.9062(5)
N25 N 1.1293(6) 0.3503(4) 0.9047(4)
C165 C 1.1502(8) 0.3974(6) 0.8894(5)
C166 C 1.1077(9) 0.4434(6) 0.8771(5)
C167 C 1.0396(10) 0.4410(6) 0.8827(6)
C168 C 1.0174(8) 0.3958(6) 0.8987(5)
H163 H 0.97000 0.39510 0.90440
O26 O 0.9988(6) 0.4859(4) 0.8698(3)
C169 C 0.9279(8) 0.4872(6) 0.8735(6)
H164 H 0.90110 0.48740 0.91010
H165 H 0.92420 0.45560 0.85720
C170 C 0.9000(8) 0.5370(7) 0.8459(6)
H166 H 0.90290 0.56710 0.86540
C171 C 0.9437(7) 0.5435(7) 0.7897(5)
H167 H 0.99280 0.53590 0.78890
H168 H 0.92960 0.57980 0.77730
H169 H 0.93610 0.51880 0.76740
C172 C 0.8267(7) 0.5443(6) 0.8476(6)
H170 H 0.81270 0.57610 0.82740
H171 H 0.79870 0.54840 0.88340
H172 H 0.81970 0.51340 0.83300
C173 C 1.1331(9) 0.4904(6) 0.8569(6)
H173 H 1.10530 0.52170 0.84630
C174 C 1.1999(9) 0.4848(6) 0.8548(5)
H174 H 1.21670 0.51610 0.84510
C175 C 1.2494(8) 0.4411(5) 0.8643(5)
H175 H 1.29730 0.44100 0.85690
C176 C 1.2227(8) 0.3990(6) 0.8852(5)
N26 N 1.2626(6) 0.3521(4) 0.9046(4)
H176 H 1.23930 0.32760 0.91730
C177 C 1.3293(10) 0.3394(8) 0.9067(7)
O27 O 1.3669(5) 0.3710(4) 0.8905(4)
C178 C 1.3472(11) 0.2884(8) 0.9336(7)
N27 N 1.3016(7) 0.2632(5) 0.9562(5)
C179 C 1.3267(11) 0.2164(8) 0.9740(6)
C180 C 1.3966(12) 0.1936(7) 0.9679(7)
C181 C 1.4423(10) 0.2233(9) 0.9454(8)
C182 C 1.4163(9) 0.2728(7) 0.9284(6)
H177 H 1.44620 0.29590 0.91320
O28 O 1.5136(8) 0.2029(5) 0.9430(5)
C183 C 1.5688(9) 0.2281(9) 0.9248(9)
H178 H 1.55270 0.26330 0.94090
H179 H 1.57300 0.23460 0.88750
C184 C 1.6451(9) 0.2071(8) 0.9296(9)
H180 H 1.68370 0.22320 0.90860
C185 C 1.6365(11) 0.1522(8) 0.9156(9)
H181 H 1.63050 0.15420 0.88060
H182 H 1.59590 0.14310 0.94020
H183 H 1.67790 0.12510 0.91730
C186 C 1.6259(16) 0.2080(13) 0.9858(10)
H184 H 1.62770 0.24230 0.99710
H185 H 1.65820 0.17980 0.99890
H186 H 1.57880 0.20230 0.99920
C187 C 1.4203(11) 0.1383(8) 0.9912(8)
H187 H 1.46740 0.12280 0.98950
C188 C 1.3664(11) 0.1129(7) 1.0151(7)
H188 H 1.37870 0.07810 1.02840
C189 C 1.2940(9) 0.1353(5) 1.0210(5)
H189 H 1.25890 0.11680 1.03740
C190 C 1.2791(11) 0.1888(6) 0.9998(6)
N28 N 1.2098(7) 0.2132(4) 1.0094(4)
H190 H 1.20370 0.24570 0.99660
C191 C 1.1466(11) 0.1996(7) 1.0343(6)
O29 O 1.1471(6) 0.1515(4) 1.0517(3)
C192 C 1.0815(9) 0.2414(6) 1.0420(4)
N29 N 1.0942(6) 0.2913(5) 1.0349(4)
C193 C 1.0383(10) 0.3292(7) 1.0402(5)
C194 C 0.9695(10) 0.3230(7) 1.0510(5)
C195 C 0.9652(9) 0.2686(8) 1.0580(6)
C196 C 1.0186(10) 0.2284(6) 1.0550(5)
H191 H 1.01360 0.19300 1.06140
O30 O 0.8980(6) 0.2620(4) 1.0679(4)
C197 C 0.8899(10) 0.2073(7) 1.0728(7)
H192 H 0.90110 0.19030 1.10450
H193 H 0.92090 0.18660 1.04270
C198 C 0.8149(11) 0.2102(9) 1.0752(9)
H194 H 0.78420 0.23330 1.10420
C199 C 0.7962(11) 0.1583(8) 1.0807(9)
H195 H 0.80670 0.14000 1.11180
H196 H 0.82280 0.13700 1.05040
H197 H 0.74660 0.16340 1.08370
C200 C 0.8012(14) 0.2343(10) 1.023(1)
H198 H 0.80800 0.27060 1.01880
H199 H 0.75360 0.23450 1.02300
H200 H 0.83350 0.21290 0.99440
C201 C 0.9158(9) 0.3658(8) 1.0543(6)
C202 C 0.9305(8) 0.4164(7) 1.0446(5)
H201 H 0.89440 0.44650 1.04350
C203 C 0.9995(8) 0.4222(6) 1.0363(5)
H202 H 1.00830 0.45670 1.03240
C204 C 1.054(1) 0.3792(7) 1.0338(5)
Cl2 Cl 0.8296(3) 0.3684(2) 1.0649(2)
N30 N 1.1204(7) 0.3838(4) 1.0263(4)
H203 H 1.15030 0.35370 1.02770
C205 C 1.1470(11) 0.4255(8) 1.0176(6)
O31 O 1.1183(5) 0.4698(4) 1.0058(4)
C206 C 1.2198(10) 0.4174(6) 1.0141(6)
N31 N 1.2521(7) 0.3728(5) 1.0378(4)
C207 C 1.3284(11) 0.4457(7) 0.9886(7)
C208 C 1.2600(9) 0.4546(6) 0.9919(5)
H204 H 1.23820 0.48720 0.97880
O32 O 1.3710(6) 0.4780(5) 0.9637(4)
C209 C 1.3391(9) 0.5256(7) 0.9370(7)
H205 H 1.30150 0.54890 0.96200
H206 H 1.31970 0.51520 0.91050
C210 C 1.397(1) 0.5535(8) 0.9121(8)
H207 H 1.43440 0.52870 0.88770
C211 C 1.4282(12) 0.5727(9) 0.9494(8)
H208 H 1.44180 0.54350 0.97250
H209 H 1.39420 0.60140 0.96980
H210 H 1.46910 0.58570 0.93020
C212 C 1.3673(11) 0.5986(9) 0.882(1)
H211 H 1.34610 0.58580 0.85840
H212 H 1.40420 0.61580 0.86200
H213 H 1.33210 0.62420 0.90550
C213 C 1.3201(5) 0.3625(6) 1.0372(5)
C214 C 1.3606(7) 0.3974(4) 1.0119(4)
C215 C 1.4310(7) 0.3858(5) 1.0088(4)
H214 H 1.45870 0.40970 0.99150
C216 C 1.4609(5) 0.3393(6) 1.0309(5)
H215 H 1.50900 0.33130 1.02870
C217 C 1.4204(8) 0.3043(4) 1.0562(4)
H216 H 1.44080 0.27250 1.07130
C218 C 1.3500(8) 0.3159(5) 1.0593(4)
N32 N 1.3025(8) 0.2848(5) 1.0874(5)
H217 H 1.25830 0.29830 1.09000
C219 C 1.3177(11) 0.2370(8) 1.1103(8)
O33 O 1.3739(10) 0.2128(6) 1.1107(7)
C220 C 1.2540(13) 0.2135(10) 1.1311(9)
N33 N 1.1927(9) 0.2483(7) 1.1363(7)
C221 C 1.2066(13) 0.1432(8) 1.1692(9)
C222 C 1.2698(11) 0.1575(7) 1.1469(7)
O34 O 1.1986(12) 0.0921(8) 1.1802(6)
C223 C 1.2711(17) 0.0631(12) 1.1772(13)
H218 H 1.28360 0.07730 1.20550
H219 H 1.29940 0.07600 1.14470
C224 C 1.301(2) 0.0019(13) 1.1788(13)
H220 H 1.27840 -0.01710 1.21000
C225 C 1.380(2) -0.0042(18) 1.170(2)
H221 H 1.39010 -0.00330 1.20390
H222 H 1.39520 0.02480 1.14820
H223 H 1.40490 -0.03810 1.15400
C226 C 1.293(3) -0.0135(17) 1.1280(18)
H224 H 1.25160 0.00970 1.12080
H225 H 1.28850 -0.05030 1.13040
H226 H 1.33390 -0.00980 1.10010
C227 C 1.1392(8) 0.2241(7) 1.1598(5)
C228 C 1.1398(9) 0.1711(6) 1.1723(6)
C229 C 1.0778(12) 0.1548(6) 1.1903(5)
H227 H 1.07820 0.11860 1.19880
C230 C 1.0152(9) 0.1914(9) 1.1959(5)
H228 H 0.97280 0.18020 1.20820
C231 C 1.0146(8) 0.2444(8) 1.1835(6)
H229 H 0.97180 0.26940 1.18730
C232 C 1.0766(10) 0.2607(5) 1.1654(5)
N34 N 1.0591(12) 0.3147(7) 1.1542(8)
O35 O 1.1129(9) 0.3322(6) 1.1411(6)
O36 O 1.0037(9) 0.3425(9) 1.1676(9)
Cl3 Cl 1.1094(2) 0.53023(15) 0.49185(17)
C233 C 1.0904(6) 0.5323(4) 0.5565(3)
C234 C 1.0422(5) 0.5738(3) 0.5843(4)
H230 H 1.01630 0.60090 0.56710
C235 C 1.0319(5) 0.5756(4) 0.6374(4)
H231 H 0.99900 0.60400 0.65640
C236 C 1.0698(7) 0.5360(5) 0.6626(3)
H232 H 1.06280 0.53730 0.69890
C237 C 1.1181(6) 0.4946(4) 0.6347(4)
H233 H 1.14400 0.46750 0.65200
C238 C 1.1284(5) 0.4927(3) 0.5817(4)
H234 H 1.16130 0.46440 0.56270
Cl4 Cl 1.6050(3) 0.3191(4) 0.6416(3)
C239 C 1.6894(4) 0.3143(4) 0.6263(3)
C240 C 1.7421(4) 0.2694(4) 0.6128(3)
H235 H 1.73110 0.23590 0.61300
C241 C 1.8108(4) 0.2735(5) 0.5990(4)
H236 H 1.84690 0.24280 0.58970
C242 C 1.8269(4) 0.3226(5) 0.5987(3)
H237 H 1.87390 0.32540 0.58920
C243 C 1.7742(5) 0.3675(5) 0.6122(4)
H238 H 1.78510 0.40100 0.61200
C244 C 1.7054(4) 0.3634(4) 0.6260(5)
H239 H 1.66940 0.39410 0.63520
Cl5 Cl 0.9292(5) 0.0389(4) 1.0215(3)
C245 C 0.9398(7) 0.0428(5) 1.0810(4)
C246 C 0.8989(6) 0.0223(5) 1.1244(5)
H240 H 0.86200 0.00770 1.12130
C247 C 0.9119(7) 0.0231(5) 1.1722(4)
H241 H 0.88390 0.00910 1.20190
C248 C 0.9658(7) 0.0444(5) 1.1767(4)
H242 H 0.97470 0.04490 1.20940
C249 C 1.0067(6) 0.0649(5) 1.1333(5)
H243 H 1.04360 0.07950 1.13640
C250 C 0.9938(7) 0.0641(6) 1.0855(4)
H244 H 1.02170 0.07810 1.05580
Cl6 Cl 0.7842(10) 0.2310(5) 0.2159(7)
C251 C 0.8232(8) 0.2011(6) 0.2632(5)
C252 C 0.8413(7) 0.1461(6) 0.2645(5)
H245 H 0.83380 0.12650 0.23920
C253 C 0.8705(7) 0.1198(4) 0.3029(6)
H246 H 0.88290 0.08230 0.30380
C254 C 0.8815(6) 0.1485(6) 0.3400(4)
H247 H 0.90140 0.13050 0.36620
C255 C 0.8634(7) 0.2034(6) 0.3386(5)
H248 H 0.87090 0.22300 0.36400
C256 C 0.8342(8) 0.2297(4) 0.3002(6)
H249 H 0.82180 0.26730 0.29930
Cl7 Cl 1.6282(8) 0.2735(7) 1.0629(5)
C257 C 1.5940(6) 0.2530(5) 1.1236(4)
C258 C 1.6053(5) 0.2697(4) 1.1676(6)
H250 H 1.63740 0.29140 1.16450
C259 C 1.5696(7) 0.2546(5) 1.2162(5)
H251 H 1.57730 0.26600 1.24630
C260 C 1.5226(6) 0.2228(5) 1.2208(5)
H252 H 1.49820 0.21250 1.25390
C261 C 1.5112(5) 0.2062(4) 1.1767(6)
H253 H 1.47910 0.18450 1.17990
C262 C 1.5469(7) 0.2213(5) 1.1282(5)
H254 H 1.53920 0.20990 1.09810
O37 O 0.5502(5) 0.0271(4) 0.0057(4)
O38 O 0.3996(11) 0.5328(8) 0.0969(8)
O39? O 0.3304(14) 0.5243(10) 0.0969(9)
O40 O 0.5367(16) 0.3699(12) 0.4213(12)
O41 O 0.6355(12) 0.1348(9) 0.7362(9)
O42 O 0.4820(11) 0.3290(8) 0.4999(8)
O43 O 0.4653(12) 0.0630(9) 0.1442(9)
O44 O 0.5395(11) 0.3891(8) 0.4877(8)
#END
