
###########################################################################
#
#                 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_VAYLUD
_audit_creation_date 2006-02-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VAYLUD
_database_code_depnum_ccdc_archive 'CCDC 279125'
_chemical_formula_sum 'C121 H127 Cl9 N16 O21'
_chemical_formula_moiety
;
C112 H110 N16 O21,3(C1 H1 Cl3),C6 H14
;
_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
;
Di-(8-(8-(8-(4-isobutoxy-8-nitroquinolin-2-ylcarbonylamino)-4-isobutoxyquinoli
n-2-ylcarbonylamino)-4-isobutoxyquinolin-2-ylcarbonylamino)-4-isobutoxyquinoli
n-2-ylcarbonyl) ether chloroform hexane solvate
;
_chemical_melting_point 523.15
_cell_volume  11968.914
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.349
_exptl_special_details
;
Melts above 523.15K

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 193
_refine_special_details
;
The hexane molecule is disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.1415
_refine_ls_wR_factor_gt 0.1415
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 18.805(10)
_cell_length_b 19.963(11)
_cell_length_c 32.084(17)
_cell_angle_alpha 90
_cell_angle_beta 96.421(11)
_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
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 0.8536(7) 0.9805(9) -0.4154(4)
H1 H 0.83770 0.98150 -0.44550
H2 H 0.85980 0.93390 -0.40610
H3 H 0.89930 1.00430 -0.40990
C2 C 0.7273(6) 0.9779(6) -0.4006(3)
H4 H 0.69210 1.00090 -0.38530
H5 H 0.73220 0.93140 -0.39100
H6 H 0.71120 0.97880 -0.43070
C3 C 0.7995(6) 1.0133(6) -0.3923(3)
H7 H 0.79340 1.06050 -0.40260
C4 C 0.8210(4) 1.0152(5) -0.3465(3)
H8 H 0.78570 1.04160 -0.33280
H9 H 0.82150 0.96910 -0.33510
O1 O 0.8920(3) 1.0452(3) -0.33710(18)
C5 C 0.9209(4) 1.0463(4) -0.2964(3)
C6 C 0.8846(4) 1.0378(4) -0.2618(2)
H10 H 0.83420 1.03210 -0.26500
C7 C 0.9230(4) 1.0375(4) -0.2218(2)
N1 N 0.9925(3) 1.0472(3) -0.2131(2)
C8 C 1.0293(4) 1.0578(4) -0.2468(3)
C9 C 0.9974(4) 1.0576(4) -0.2893(3)
C10 C 1.1050(4) 1.0711(4) -0.2403(3)
C11 C 1.1445(4) 1.0776(5) -0.2729(3)
H11 H 1.19460 1.08480 -0.26790
C12 C 1.1106(5) 1.0736(5) -0.3144(3)
H12 H 1.13890 1.07720 -0.33700
C13 C 1.0389(5) 1.0646(5) -0.3231(3)
H13 H 1.01720 1.06310 -0.35130
N2 N 1.1413(3) 1.0795(4) -0.1975(2)
O2 O 1.1857(4) 1.1259(5) -0.1904(3)
O3 O 1.1293(4) 1.0443(4) -0.1671(2)
O4? O 1.1969(12) 1.0499(13) -0.1970(8)
O5? O 1.1159(15) 1.1179(14) -0.1784(9)
C14 C 0.8810(3) 1.0236(4) -0.1852(2)
O6 O 0.8176(2) 1.0317(3) -0.18847(17)
N3 N 0.9210(3) 1.0033(3) -0.14982(19)
H14 H 0.96730 1.00000 -0.15150
C15 C 0.8987(4) 0.9867(4) -0.1105(2)
C16 C 0.8298(4) 0.9942(4) -0.1014(3)
H15 H 0.79390 1.01060 -0.12210
C17 C 0.8125(4) 0.9774(4) -0.0610(3)
H16 H 0.76470 0.98380 -0.05480
C18 C 0.8615(4) 0.9523(4) -0.0305(3)
H17 H 0.84770 0.94090 -0.00380
C19 C 0.9330(4) 0.9433(4) -0.0388(2)
C20 C 0.9526(4) 0.9603(4) -0.0789(2)
C21 C 0.9884(4) 0.9176(4) -0.0086(2)
C22 C 1.0571(3) 0.9117(4) -0.0186(2)
H18 H 1.09520 0.89700 0.00120
C23 C 1.0681(4) 0.9288(4) -0.0604(2)
N4 N 1.0201(3) 0.9520(3) -0.08932(19)
O7 O 0.9670(3) 0.9021(3) 0.02923(16)
C24 C 1.0165(4) 0.8680(5) 0.0602(2)
H19 H 1.05950 0.89590 0.06760
H20 H 1.03170 0.82490 0.04880
C25 C 0.9780(5) 0.8558(5) 0.0987(3)
H21 H 0.96010 0.89990 0.10800
C26 C 1.0308(5) 0.8271(5) 0.1349(3)
H22 H 1.00590 0.82090 0.15990
H23 H 1.07080 0.85830 0.14130
H24 H 1.04920 0.78380 0.12640
C27 C 0.9135(5) 0.8100(6) 0.0879(3)
H25 H 0.88820 0.80400 0.11270
H26 H 0.92980 0.76640 0.07870
H27 H 0.88100 0.83020 0.06530
C28 C 1.1456(4) 0.9194(4) -0.0716(2)
O8 O 1.1971(2) 0.9166(3) -0.04646(17)
N5 N 1.1421(3) 0.9133(3) -0.11464(19)
H28 H 1.09870 0.91310 -0.12810
C29 C 1.1978(4) 0.9073(4) -0.1398(2)
C30 C 1.2697(4) 0.9105(4) -0.1253(3)
H29 H 1.28450 0.91430 -0.09610
C31 C 1.3204(4) 0.9081(5) -0.1538(3)
H30 H 1.36970 0.90980 -0.14350
C32 C 1.3016(4) 0.9035(5) -0.1960(3)
H31 H 1.33760 0.90250 -0.21460
C33 C 1.2278(4) 0.9002(4) -0.2124(3)
C34 C 1.1755(4) 0.9005(4) -0.1840(3)
C35 C 1.2020(4) 0.8964(4) -0.2564(3)
C36 C 1.1300(4) 0.8925(4) -0.2687(3)
H32 H 1.11240 0.89090 -0.29770
C37 C 1.0828(4) 0.8910(4) -0.2380(3)
N6 N 1.1034(3) 0.8952(3) -0.1967(2)
O9 O 1.2539(3) 0.8968(4) -0.28199(19)
C38 C 1.2316(6) 0.8986(7) -0.3265(3)
H33 H 1.17890 0.90270 -0.33090
H34 H 1.25190 0.93940 -0.33820
C39 C 1.2504(14) 0.8464(10) -0.3479(4)
H35 H 1.20770 0.81810 -0.34420
C40 C 1.3061(10) 0.7948(8) -0.3338(5)
H36 H 1.29850 0.75480 -0.35150
H37 H 1.30220 0.78280 -0.30450
H38 H 1.35380 0.81310 -0.33620
C41 C 1.2369(17) 0.8524(10) -0.3948(4)
H39 H 1.23910 0.80790 -0.40750
H40 H 1.27340 0.88130 -0.40500
H41 H 1.18950 0.87190 -0.40260
C42 C 1.0033(4) 0.8847(4) -0.2520(3)
O10 O 0.9782(3) 0.8930(3) -0.28891(18)
N7 N 0.9654(3) 0.8685(3) -0.22059(19)
H42 H 0.99060 0.85850 -0.19660
C43 C 0.8907(4) 0.8653(4) -0.2207(2)
C44 C 0.8407(4) 0.8785(4) -0.2552(3)
H43 H 0.85630 0.88800 -0.28170
C45 C 0.7672(4) 0.8778(4) -0.2507(3)
H44 H 0.73340 0.88720 -0.27420
C46 C 0.7441(4) 0.8639(4) -0.2131(3)
H45 H 0.69430 0.86510 -0.21060
C47 C 0.7926(4) 0.8475(4) -0.1773(3)
C48 C 0.8676(4) 0.8471(4) -0.1812(2)
C49 C 0.7737(4) 0.8290(4) -0.1374(3)
C50 C 0.8246(4) 0.8097(4) -0.1045(3)
C51 C 0.8972(4) 0.8104(4) -0.1137(3)
N8 N 0.9186(3) 0.8286(3) -0.1497(2)
O11 O 0.7018(3) 0.8299(3) -0.13473(19)
C52 C 0.6778(4) 0.8056(5) -0.0965(3)
H46 H 0.69090 0.83760 -0.07330
H47 H 0.70010 0.76180 -0.08880
C53 C 0.5963(4) 0.7985(6) -0.1047(3)
H48 H 0.57950 0.78260 -0.07790
C54 C 0.5603(5) 0.8643(6) -0.1149(4)
H49 H 0.57570 0.89680 -0.09280
H50 H 0.50830 0.85850 -0.11670
H51 H 0.57340 0.88070 -0.14180
C55 C 0.5744(5) 0.7453(6) -0.1376(4)
H52 H 0.52200 0.74230 -0.14200
H53 H 0.59430 0.70190 -0.12790
H54 H 0.59260 0.75750 -0.16400
C56 C 0.9519(4) 0.7854(4) -0.0793(3)
O12 O 0.9421(3) 0.7727(3) -0.04408(18)
O13 O 1.0161(2) 0.7750(3) -0.09554(16)
C57 C 1.0786(4) 0.7567(4) -0.0725(3)
O14 O 1.0900(3) 0.7538(3) -0.03482(17)
C58 C 1.1348(4) 0.7457(4) -0.1018(2)
C59 C 1.2075(4) 0.7451(4) -0.0830(3)
H55 H 1.21940 0.74900 -0.05350
C60 C 1.2589(4) 0.7386(4) -0.1096(3)
C61 C 1.2397(4) 0.7326(4) -0.1542(3)
C62 C 1.1647(4) 0.7322(4) -0.1689(2)
N9 N 1.1139(3) 0.7390(3) -0.14248(18)
C63 C 1.2901(4) 0.7286(4) -0.1837(2)
H56 H 1.34000 0.72880 -0.17460
C64 C 1.2660(4) 0.7245(4) -0.2256(3)
H57 H 1.30010 0.72300 -0.24540
C65 C 1.1926(4) 0.7223(4) -0.2406(3)
H58 H 1.17780 0.71880 -0.26980
C66 C 1.1431(4) 0.7254(4) -0.2128(2)
O15 O 1.3306(3) 0.7377(3) -0.09703(18)
C67 C 1.3541(4) 0.7397(5) -0.0524(3)
H59 H 1.33100 0.70340 -0.03770
H60 H 1.34140 0.78320 -0.04040
C68 C 1.4349(4) 0.7304(6) -0.0475(3)
H61 H 1.45680 0.76680 -0.06320
C69 C 1.4544(5) 0.6632(7) -0.0652(4)
H62 H 1.50660 0.65890 -0.06310
H63 H 1.43460 0.66030 -0.09480
H64 H 1.43460 0.62710 -0.04940
C70 C 1.4635(5) 0.7361(7) -0.0004(3)
H65 H 1.51580 0.73170 0.00290
H66 H 1.44260 0.70050 0.01530
H67 H 1.45030 0.77980 0.01030
N10 N 1.0683(3) 0.7212(3) -0.22396(19)
H68 H 1.04200 0.72120 -0.20290
C71 C 1.0311(4) 0.7171(4) -0.2635(3)
O16 O 1.0567(3) 0.7197(3) -0.29668(17)
C72 C 0.9502(4) 0.7095(4) -0.2628(2)
C73 C 0.9057(4) 0.7195(4) -0.3008(2)
H69 H 0.92560 0.72920 -0.32610
C74 C 0.8330(4) 0.7151(4) -0.3002(3)
C75 C 0.8052(4) 0.7001(4) -0.2613(2)
C76 C 0.8565(4) 0.6892(4) -0.2251(2)
N11 N 0.9285(3) 0.6941(3) -0.22614(19)
C77 C 0.7318(4) 0.6959(4) -0.2570(3)
H70 H 0.69730 0.70170 -0.28070
C78 C 0.7109(4) 0.6836(4) -0.2187(3)
H71 H 0.66120 0.68280 -0.21590
C79 C 0.7593(4) 0.6719(4) -0.1828(2)
H72 H 0.74190 0.66360 -0.15660
C80 C 0.8329(4) 0.6725(4) -0.1856(2)
O17 O 0.7833(3) 0.7256(3) -0.33399(17)
C81 C 0.8085(4) 0.7438(5) -0.3734(3)
H73 H 0.84070 0.70860 -0.38230
H74 H 0.83570 0.78640 -0.37020
C82 C 0.7445(5) 0.7519(6) -0.4060(3)
H75 H 0.71110 0.78480 -0.39510
C83 C 0.7045(5) 0.6870(7) -0.4145(3)
H76 H 0.66280 0.69470 -0.43520
H77 H 0.68870 0.67020 -0.38840
H78 H 0.73620 0.65400 -0.42560
C84 C 0.7682(6) 0.7804(6) -0.4466(3)
H79 H 0.79230 0.82340 -0.44070
H80 H 0.72620 0.78700 -0.46710
H81 H 0.80120 0.74900 -0.45790
N12 N 0.8861(3) 0.6553(3) -0.15371(19)
H82 H 0.92990 0.65690 -0.16090
C85 C 0.8821(4) 0.6365(4) -0.1135(2)
O18 O 0.8274(3) 0.6374(3) -0.09599(17)
C86 C 0.9539(4) 0.6139(4) -0.0904(2)
N13 N 1.0056(3) 0.6027(3) -0.11438(19)
C87 C 1.0710(4) 0.5867(4) -0.0944(2)
C88 C 1.0875(4) 0.5847(4) -0.0498(2)
C89 C 1.0287(4) 0.5927(4) -0.0261(2)
C90 C 0.9622(4) 0.6085(4) -0.0464(2)
H83 H 0.92270 0.61560 -0.03090
C91 C 1.1269(4) 0.5736(4) -0.1203(2)
C92 C 1.1959(4) 0.5638(4) -0.1020(3)
H84 H 1.23330 0.55660 -0.11900
C93 C 1.2112(4) 0.5646(5) -0.0576(3)
H85 H 1.25940 0.55900 -0.04550
C94 C 1.1594(4) 0.5730(4) -0.0319(3)
H86 H 1.17080 0.57110 -0.00230
O19 O 1.0451(3) 0.5864(3) 0.01628(16)
C95 C 0.9884(4) 0.5954(5) 0.0426(2)
H87 H 0.94930 0.56320 0.03440
H88 H 0.96880 0.64130 0.03920
C96 C 1.0183(4) 0.5839(5) 0.0880(2)
H89 H 1.03750 0.53720 0.09070
C97 C 0.9583(5) 0.5906(5) 0.1154(3)
H90 H 0.97690 0.58250 0.14470
H91 H 0.92080 0.55780 0.10660
H92 H 0.93820 0.63590 0.11260
C98 C 1.0789(5) 0.6324(5) 0.1015(3)
H93 H 1.11700 0.62690 0.08320
H94 H 1.09800 0.62300 0.13060
H95 H 1.06090 0.67850 0.09930
N14 N 1.1029(3) 0.5697(3) -0.16374(19)
H96 H 1.05630 0.57380 -0.17010
C99 C 1.1401(4) 0.5607(4) -0.1967(2)
O20 O 1.2051(3) 0.5578(3) -0.19540(17)
C100 C 1.0902(4) 0.5533(4) -0.2382(2)
C101 C 1.1172(4) 0.5602(4) -0.2766(2)
H97 H 1.16700 0.56610 -0.27780
C102 C 1.0709(4) 0.5584(4) -0.3127(3)
C103 C 0.9954(4) 0.5462(4) -0.3103(2)
C104 C 0.9760(4) 0.5372(4) -0.2693(2)
N15 N 1.0218(3) 0.5432(3) -0.2336(2)
C105 C 0.9433(4) 0.5445(5) -0.3463(3)
H98 H 0.95810 0.55000 -0.37350
C106 C 0.8726(4) 0.5351(5) -0.3421(3)
H99 H 0.83800 0.53540 -0.36600
C107 C 0.8520(4) 0.5247(5) -0.3019(3)
H100 H 0.80290 0.51750 -0.29890
C108 C 0.9002(4) 0.5249(4) -0.2675(3)
O21 O 1.0860(3) 0.5668(3) -0.35270(17)
C109 C 1.1572(4) 0.5872(5) -0.3590(3)
H101 H 1.19230 0.55220 -0.34890
H102 H 1.17010 0.62930 -0.34370
C110 C 1.1569(5) 0.5977(6) -0.4061(3)
H103 H 1.13950 0.55550 -0.42060
C111 C 1.2344(5) 0.6098(7) -0.4153(3)
H104 H 1.23530 0.61600 -0.44560
H105 H 1.26390 0.57110 -0.40590
H106 H 1.25320 0.65000 -0.40040
C112 C 1.1077(7) 0.6539(8) -0.4223(4)
H107 H 1.10850 0.65840 -0.45260
H108 H 1.12390 0.69590 -0.40850
H109 H 1.05890 0.64400 -0.41620
N16 N 0.8756(3) 0.5090(4) -0.2260(2)
O22 O 0.8171(3) 0.5306(3) -0.22022(19)
O23 O 0.9127(3) 0.4742(4) -0.2013(2)
Cl1 Cl 1.21883(15) 0.41575(16) -0.00763(9)
Cl2 Cl 0.58157(15) 0.80199(18) -0.27631(12)
Cl3 Cl 1.34072(14) 0.33439(19) 0.01913(12)
Cl4 Cl 1.07939(16) 0.4280(2) -0.46425(11)
Cl5 Cl 1.2050(2) 0.27291(19) -0.00747(11)
Cl6 Cl 0.4655(2) 0.73022(19) -0.24966(14)
Cl7 Cl 1.1293(2) 0.5322(2) -0.51549(13)
Cl8 Cl 1.1330(3) 0.3980(3) -0.54249(13)
Cl9 Cl 0.4752(3) 0.8712(2) -0.2395(2)
C113 C 1.2477(4) 0.3407(5) 0.0172(3)
H110 H 1.23510 0.34210 0.04660
C114 C 1.1409(6) 0.4485(7) -0.4994(3)
H111 H 1.19030 0.44340 -0.48460
C115 C 0.4925(4) 0.8064(4) -0.2710(3)
H112 H 0.46520 0.81310 -0.29930
C116? C 1.0068(4) 0.8220(4) -0.3796(3)
C117? C 1.0313(4) 0.8925(4) -0.3906(3)
C118 C 1.0311(4) 0.9152(4) -0.4363(3)
C119 C 1.0572(4) 0.9825(4) -0.4449(3)
C120 C 1.0372(4) 0.9921(4) -0.4931(3)
C118B C 0.9689(4) 1.0848(4) -0.5637(3)
C119B C 0.9428(4) 1.0175(4) -0.5551(3)
C120B C 0.9628(4) 1.0079(4) -0.5069(3)
#END
