
###########################################################################
#
#                 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_NEVWIV
_audit_creation_date 2007-03-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NEVWIV
_database_code_depnum_ccdc_archive 'CCDC 609462'
_chemical_formula_sum 'C130 H139 Cl12 N19 O26'
_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 16.7757(12)
_cell_length_b 20.1283(15)
_cell_length_c 23.7478(17)
_cell_angle_alpha 89.778(5)
_cell_angle_beta 76.890(5)
_cell_angle_gamma 68.634(5)
_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
Cl1 Cl 0.7743(3) 0.3103(3) 0.15013(18)
Cl2 Cl 0.9291(2) 0.33983(16) 0.12815(16)
Cl3 Cl 0.8310(3) 0.3446(4) 0.24445(19)
Cl4 Cl 0.6661(4) 1.0803(2) 0.2396(2)
Cl5 Cl 0.6599(3) 1.1315(2) 0.1337(2)
Cl6 Cl 0.8254(3) 1.0746(4) 0.1602(3)
Cl7 Cl 0.2139(5) 0.5604(4) 0.3322(3)
Cl8 Cl 0.2229(5) 0.4391(4) 0.3936(3)
Cl9 Cl 0.0856(5) 0.5937(10) 0.4323(4)
Cl10 Cl 0.1393(3) 0.1778(2) 0.15641(19)
Cl11 Cl 0.0300(4) 0.1059(3) 0.1449(2)
Cl12 Cl 0.0602(6) 0.1254(5) 0.2559(3)
Cl13 Cl 0.7974(7) 0.2332(6) 0.4097(7)
Cl14 Cl 0.7576(8) 0.1224(5) 0.3682(6)
Cl15 Cl 0.6403(6) 0.2341(4) 0.4347(3)
Cl16 Cl 0.2665(4) 0.5931(4) 0.1000(5)
Cl17 Cl 0.1761(5) 0.6812(5) 0.2021(3)
Cl18 Cl 0.3383(4) 0.5637(3) 0.1973(3)
O1 O 0.9481(5) 0.8673(3) -0.0014(3)
O2 O 0.9450(4) 0.6128(3) -0.0072(2)
O3 O 0.6008(4) 0.4382(3) 0.0570(2)
O4 O 0.4055(4) 0.6994(3) 0.0979(3)
O5 O 0.3956(3) 1.0711(3) 0.1642(2)
O6 O 0.7246(3) 0.9261(3) 0.1368(2)
O7 O 1.0230(3) 0.5382(3) 0.1466(2)
O8 O 0.7170(4) 0.5186(3) 0.1802(2)
O9 O 0.2333(5) 0.7885(6) 0.2876(6)
O10 O 0.5791(4) 0.9532(3) 0.2852(3)
O11 O 0.9128(4) 0.8589(4) 0.2795(3)
O12 O 0.8087(4) 0.5167(3) 0.3148(2)
O13 O 0.5206(4) 0.4659(3) 0.3468(2)
O14 O 0.3500(4) 0.8694(3) 0.4327(3)
O15 O 0.4990(4) 1.0546(4) 0.4262(2)
O16 O 0.8772(5) 0.7033(5) 0.4416(3)
O17 O 0.6312(4) 0.7999(4) -0.0593(3)
O18 O 0.5211(4) 0.8899(3) -0.0056(3)
O19 O 0.9189(9) 0.4305(5) 0.4146(4)
O20 O 0.4858(10) 0.6200(6) 0.5111(5)
O21 O 0.5643(6) 0.6600(5) 0.5475(4)
N1 N 0.5993(7) 0.8565(5) -0.0276(4)
N2 N 0.7661(4) 0.7723(3) -0.0054(2)
N3 N 0.7975(4) 0.6372(3) 0.0132(2)
H1 H 0.74670 0.67360 0.01900
N4 N 0.6383(4) 0.6316(3) 0.0543(2)
N5 N 0.4999(4) 0.7581(3) 0.0988(2)
H2 H 0.55620 0.75130 0.09230
N6 N 0.5618(4) 0.8577(3) 0.1262(2)
N7 N 0.7267(4) 0.8118(3) 0.1421(2)
H3 H 0.69240 0.78710 0.14490
N8 N 0.7669(4) 0.6739(3) 0.1579(2)
N9 N 0.6294(4) 0.6364(4) 0.1979(3)
H4 H 0.62900 0.68010 0.19550
N10 N 0.4980(4) 0.7537(4) 0.2495(3)
N11 N 0.5580(5) 0.8489(3) 0.2839(3)
H5 H 0.58320 0.80240 0.28570
N12 N 0.7195(4) 0.7741(3) 0.2944(2)
N13 N 0.7514(4) 0.6380(3) 0.3117(2)
H6 H 0.70050 0.67300 0.31320
N14 N 0.5911(4) 0.6410(4) 0.3615(3)
N15 N 0.4719(4) 0.7674(4) 0.4083(3)
H7 H 0.52970 0.75220 0.40200
N16 N 0.5725(5) 0.8353(4) 0.4303(2)
N17 N 0.7326(5) 0.7527(5) 0.4398(3)
H8 H 0.68630 0.74180 0.44020
N18 N 0.7150(8) 0.6225(7) 0.4693(4)
N19 N 0.5465(13) 0.6153(9) 0.5207(6)
C1 C 1.1854(10) 0.8270(9) -0.0050(8)
H9 H 1.20760 0.80040 -0.04340
H10 H 1.19180 0.79320 0.02500
H11 H 1.21930 0.85700 -0.00200
C2 C 1.0871(10) 0.8749(8) 0.0034(6)
H12 H 1.08200 0.90700 -0.02900
C3 C 1.0493(10) 0.9214(8) 0.0595(7)
H13 H 0.98810 0.95270 0.06140
H14 H 1.08420 0.95080 0.06180
H15 H 1.05100 0.89120 0.09200
C4 C 1.0414(7) 0.8225(6) -0.0047(4)
H16 H 1.06940 0.79410 -0.04280
H17 H 1.04580 0.78920 0.02630
C5 C 0.8906(8) 0.8329(6) -0.0031(4)
C6 C 0.8063(6) 0.8776(5) -0.0048(3)
C7 C 0.7791(8) 0.9497(6) -0.0048(4)
H18 H 0.81960 0.97230 -0.00360
C8 C 0.6914(10) 0.9924(6) -0.0066(4)
H19 H 0.67120 1.04320 -0.00240
C9 C 0.6364(6) 0.9590(5) -0.0146(4)
H20 H 0.57910 0.98690 -0.01900
C10 C 0.6618(6) 0.8884(4) -0.0162(3)
C11 C 0.7459(6) 0.8445(4) -0.0090(3)
C12 C 0.8475(6) 0.7343(4) -0.0021(3)
C13 C 0.9155(6) 0.7598(5) -0.0036(3)
H21 H 0.97430 0.72880 -0.00500
C14 C 0.8702(5) 0.6528(4) 0.0009(3)
C15 C 0.7938(5) 0.5679(4) 0.0177(3)
C16 C 0.7055(5) 0.5682(4) 0.0383(3)
C17 C 0.8560(11) 0.5493(11) 0.4356(5)
H22 H 0.91420 0.54630 0.41820
C18 C 0.5580(5) 0.6307(4) 0.0719(3)
C19 C 0.5402(5) 0.5666(4) 0.0740(3)
H23 H 0.48150 0.56840 0.08680
C20 C 0.6077(5) 0.5036(4) 0.0575(3)
C21 C 0.6976(5) 0.5009(4) 0.0404(3)
C22 C 0.7683(6) 0.4394(4) 0.0254(4)
H24 H 0.76100 0.39470 0.02700
C23 C 0.8499(6) 0.4412(4) 0.0078(4)
H25 H 0.89920 0.39730 -0.00220
C24 C 0.8646(5) 0.5045(4) 0.0039(3)
H26 H 0.92290 0.50400 -0.00830
C25 C 0.5126(5) 0.4376(4) 0.0753(4)
H27 H 0.47300 0.47220 0.05440
H28 H 0.48910 0.45190 0.11740
C26 C 0.5157(6) 0.3646(4) 0.0626(4)
H29 H 0.53940 0.35060 0.01990
C27 C 0.5735(7) 0.3116(5) 0.0947(5)
H30 H 0.57350 0.26400 0.08640
H31 H 0.55120 0.32560 0.13640
H32 H 0.63390 0.31050 0.08220
C28 C 0.4225(6) 0.3631(4) 0.0811(4)
H33 H 0.42520 0.31450 0.07320
H34 H 0.38430 0.39630 0.05940
H35 H 0.39860 0.37760 0.12280
C29 C 0.4810(6) 0.6993(5) 0.0902(3)
C30 C 0.4402(5) 0.8280(4) 0.1168(3)
C31 C 0.4734(5) 0.8794(4) 0.1290(3)
C32 C 0.5910(4) 0.9075(4) 0.1369(3)
C33 C 0.5410(5) 0.9801(4) 0.1486(3)
H36 H 0.56720 1.01300 0.15530
C34 C 0.4548(5) 1.0027(4) 0.1503(3)
C35 C 0.4152(5) 0.9518(4) 0.1421(3)
C36 C 0.3251(5) 0.9712(5) 0.1483(3)
H37 H 0.28630 1.01970 0.15860
C37 C 0.2927(5) 0.9195(5) 0.1395(3)
H38 H 0.23080 0.93260 0.14550
C38 C 0.3471(5) 0.8495(4) 0.1221(3)
H39 H 0.32330 0.81550 0.11380
C39 C 0.4250(5) 1.1260(4) 0.1813(4)
H40 H 0.45710 1.10950 0.21210
H41 H 0.46580 1.13480 0.14760
C40 C 0.3494(6) 1.1917(4) 0.2026(4)
H42 H 0.31840 1.20700 0.17070
C41 C 0.3785(7) 1.2510(4) 0.2179(4)
H43 H 0.32650 1.29480 0.23220
H44 H 0.41660 1.25990 0.18330
H45 H 0.41120 1.23650 0.24810
C42 C 0.2838(7) 1.1803(5) 0.2547(5)
H46 H 0.23370 1.22560 0.26800
H47 H 0.31320 1.16380 0.28620
H48 H 0.26270 1.14430 0.24300
C43 C 0.6884(5) 0.8824(4) 0.1374(3)
C44 C 0.8139(4) 0.7732(4) 0.1432(3)
C45 C 0.8347(4) 0.6978(4) 0.1477(3)
C46 C 0.7851(5) 0.6060(4) 0.1645(3)
C47 C 0.8714(5) 0.5554(4) 0.1592(3)
H49 H 0.88200 0.50600 0.16220
C48 C 0.9395(5) 0.5798(4) 0.1496(3)
C49 C 0.9218(5) 0.6533(4) 0.1448(3)
C50 C 0.9871(5) 0.6826(5) 0.1393(3)
H50 H 1.04630 0.65250 0.13820
C51 C 0.9650(5) 0.7547(5) 0.1357(3)
H51 H 1.00950 0.77420 0.13180
C52 C 0.8787(5) 0.8000(4) 0.1377(3)
H52 H 0.86500 0.84990 0.13520
C53 C 1.0446(5) 0.4622(5) 0.1503(4)
H53 H 1.03410 0.44090 0.11650
H54 H 1.00790 0.45320 0.18620
C54 C 1.1436(6) 0.4291(5) 0.1508(4)
H55 H 1.17770 0.44090 0.11450
C55 C 1.1720(7) 0.3508(5) 0.1487(5)
H56 H 1.16280 0.33280 0.11330
H57 H 1.13730 0.33750 0.18270
H58 H 1.23470 0.32970 0.14860
C56 C 1.1655(8) 0.4581(6) 0.2020(5)
H59 H 1.14820 0.51010 0.20170
H60 H 1.22910 0.43590 0.19900
H61 H 1.13340 0.44690 0.23830
C57 C 0.7078(6) 0.5823(5) 0.1809(3)
C58 C 0.5456(5) 0.6294(5) 0.2199(3)
H62 H 0.55020 0.59690 0.25140
H63 H 0.53030 0.60800 0.18840
C59 C 0.4749(5) 0.6998(6) 0.2423(3)
C60 C 0.4373(6) 0.8170(6) 0.2693(3)
C61 C 0.3474(7) 0.8307(7) 0.2821(4)
H64 H 0.30480 0.87720 0.29590
C62 C 0.3228(7) 0.7736(9) 0.2737(6)
C63 C 0.3868(7) 0.7058(6) 0.2525(4)
H65 H 0.37140 0.66610 0.24530
C64? C 0.2081(12) 0.7282(11) 0.2723(8)
C65? C 0.2245(7) 0.6761(6) 0.2186(4)
C66? C 0.2113(10) 0.7084(7) 0.1679(5)
C67? C 0.2290(13) 0.6665(9) 0.1168(5)
C68? C 0.2598(11) 0.5923(9) 0.1164(5)
C69? C 0.273(1) 0.5600(7) 0.1672(6)
C70? C 0.2553(10) 0.6019(6) 0.2182(6)
C71 C 0.1869(17) 0.8435(11) 0.3475(7)
C72 C 0.1205(13) 0.8239(12) 0.3944(11)
C73 C 0.1132(17) 0.8462(12) 0.4513(14)
C74 C 0.071(2) 0.8187(18) 0.4971(9)
C75 C 0.0352(19) 0.7689(16) 0.486(1)
C76 C 0.0425(14) 0.7466(10) 0.4291(13)
C77 C 0.0852(15) 0.7741(13) 0.3833(8)
C78 C 0.4673(6) 0.8759(5) 0.2794(4)
H66 H 0.46140 0.90710 0.24710
H67 H 0.42900 0.90540 0.31570
C79 C 0.6066(6) 0.8878(5) 0.2855(3)
C80 C 0.6999(6) 0.8417(5) 0.2881(3)
C81 C 0.8033(5) 0.7331(4) 0.2936(3)
C82 C 0.8237(5) 0.6587(5) 0.3001(3)
C83 C 0.9093(5) 0.6132(5) 0.2967(3)
H68 H 0.92380 0.56330 0.29970
C84 C 0.9760(5) 0.6434(7) 0.2885(4)
H69 H 1.03570 0.61270 0.28460
C85 C 0.9562(7) 0.7138(7) 0.2862(4)
H70 H 1.00100 0.73280 0.28380
C86 C 0.8709(6) 0.7594(5) 0.2872(3)
C87 C 0.8428(8) 0.8371(6) 0.2837(3)
C88 C 0.7588(7) 0.8756(5) 0.2828(4)
H71 H 0.74030 0.92560 0.27860
C89 C 0.8925(9) 0.9357(6) 0.2745(6)
H72 H 0.87260 0.94970 0.23850
H73 H 0.84470 0.96390 0.30800
C90 C 0.9720(12) 0.9494(9) 0.2731(10)
H74 H 0.95560 1.00130 0.26680
C91 C 1.0469(16) 0.9109(19) 0.2210(8)
H75 H 1.02790 0.92560 0.18520
H76 H 1.06320 0.85910 0.22220
H77 H 1.09800 0.92330 0.22180
C92 C 1.003(2) 0.942(2) 0.3277(10)
H78 H 1.05210 0.95860 0.32300
H79 H 1.02300 0.89160 0.33600
H80 H 0.95460 0.97080 0.35990
C93 C 0.7455(5) 0.5714(4) 0.3215(3)
C94 C 0.6506(5) 0.5775(5) 0.3417(3)
C95 C 0.5049(5) 0.6473(5) 0.3774(3)
C96 C 0.4410(6) 0.7146(5) 0.3990(3)
C97 C 0.3534(5) 0.7245(4) 0.4119(3)
H81 H 0.30980 0.77040 0.42600
C98 C 0.3282(6) 0.6665(6) 0.4041(4)
H82 H 0.26710 0.67460 0.41250
C99 C 0.3875(6) 0.5995(5) 0.3849(3)
H83 H 0.36890 0.56100 0.38040
C100 C 0.4801(6) 0.5885(5) 0.3718(3)
C101 C 0.5471(6) 0.5213(5) 0.3513(3)
C102 C 0.6344(6) 0.5140(4) 0.3372(3)
H84 H 0.68100 0.46880 0.32510
C103 C 0.5800(7) 0.3993(5) 0.3174(4)
H85 H 0.61650 0.37110 0.34300
H86 H 0.61960 0.40670 0.28230
C104 C 0.5253(8) 0.3593(5) 0.3005(5)
H87 H 0.48720 0.35180 0.33690
C105 C 0.4669(10) 0.4012(7) 0.2640(7)
H88 H 0.43010 0.44860 0.28400
H89 H 0.42910 0.37620 0.25720
H90 H 0.50290 0.40640 0.22680
C106 C 0.5879(9) 0.2857(6) 0.2707(5)
H91 H 0.62340 0.25920 0.29690
H92 H 0.62700 0.29160 0.23520
H93 H 0.55360 0.25910 0.26080
C107 C 0.4304(6) 0.8376(5) 0.4252(3)
C108 C 0.4903(5) 0.8768(5) 0.4282(3)
C109 C 0.6299(6) 0.8696(6) 0.4320(3)
C110 C 0.7179(6) 0.8242(7) 0.4351(4)
C111 C 0.7757(7) 0.8556(8) 0.4357(5)
H94 H 0.83380 0.82690 0.43820
C112 C 0.7524(10) 0.9308(12) 0.4326(4)
H95 H 0.79590 0.95080 0.43180
C113 C 0.6672(8) 0.9757(6) 0.4306(4)
H96 H 0.65110 1.02610 0.42990
C114 C 0.6074(6) 0.9434(6) 0.4298(3)
C115 C 0.5180(7) 0.9836(5) 0.4278(3)
C116 C 0.4610(6) 0.9504(5) 0.4278(3)
H97 H 0.40140 0.97740 0.42740
C117 C 0.4152(7) 1.0992(6) 0.4178(4)
H98 H 0.36770 1.09570 0.44970
H99 H 0.40740 1.08320 0.38070
C118 C 0.4095(8) 1.1755(5) 0.4165(4)
H100 H 0.42110 1.18970 0.45320
C119 C 0.4775(8) 1.1832(6) 0.3657(4)
H101 H 0.53660 1.15200 0.36860
H102 H 0.47330 1.23310 0.36620
H103 H 0.46660 1.16970 0.32940
C120 C 0.3182(8) 1.2263(6) 0.4122(4)
H104 H 0.27360 1.22250 0.44540
H105 H 0.30630 1.21330 0.37610
H106 H 0.31630 1.27550 0.41230
C121 C 0.8094(7) 0.6929(9) 0.4442(4)
C122 C 0.7918(12) 0.6233(7) 0.4500(5)
C123 C 0.7273(11) 0.5544(5) 0.4725(5)
C124 C 0.6379(10) 0.5689(6) 0.4940(4)
C125 C 0.6067(8) 0.5134(10) 0.4972(4)
H107 H 0.54550 0.52330 0.51190
C126 C 0.6649(11) 0.4435(8) 0.4790(4)
H108 H 0.64360 0.40570 0.48120
C127 C 0.7543(10) 0.4291(4) 0.4575(4)
H109 H 0.79410 0.38130 0.44500
C128 C 0.7855(8) 0.4845(6) 0.4542(4)
C129 C 0.8505(16) 0.4975(7) 0.4408(7)
C130 C 1.0096(11) 0.4294(9) 0.3936(9)
H110 H 1.03570 0.43200 0.42650
H111 H 1.00960 0.47010 0.37000
C131 C 1.0647(17) 0.3534(8) 0.3541(10)
H112 H 1.12730 0.34830 0.33750
C132 C 1.026(2) 0.331(2) 0.3065(10)
H113 H 1.02300 0.36360 0.27590
H114 H 0.96620 0.33220 0.32430
H115 H 1.06360 0.28180 0.28980
C133 C 1.0597(15) 0.3018(10) 0.4009(9)
H116 H 1.08740 0.31020 0.43090
H117 H 1.09070 0.25240 0.38340
H118 H 0.99780 0.30980 0.41830
C134 C 0.8262(6) 0.3599(5) 0.1734(5)
H119 H 0.79060 0.41170 0.17210
C135 C 0.7269(6) 1.0677(5) 0.1700(4)
H120 H 0.73610 1.01910 0.15350
C136 C 0.1736(6) 0.5330(5) 0.4017(4)
H121 H 0.21320 0.54310 0.42330
C137 C 0.0462(13) 0.1614(9) 0.1903(7)
H122 H -0.00590 0.20760 0.19840
C138 C 0.7455(13) 0.1696(8) 0.4320(7)
H123 H 0.75670 0.14320 0.46690
C139 C 0.2819(10) 0.6308(9) 0.1600(6)
O22 O 0.2015(7) 0.0881(7) 0.4288(5)
O23 O 0.2372(13) 0.0315(11) 0.3288(10)
O24 O 0.1320(15) -0.0357(12) 0.3948(10)
O25 O 0.0972(17) 1.0372(13) 0.4754(11)
O26? O 0.2119(14) 1.0220(15) 0.4079(11)
#END
