
###########################################################################
#
#                 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
# 
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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.
# 
#  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.
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data_CSD_CIF_GIXVEP
_audit_creation_date 2008-06-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GIXVEP
_database_code_depnum_ccdc_archive 'CCDC 665055'
_chemical_formula_sum 'C68 H75 Cl1 F4 N8 O14'
_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 13.2847(17)
_cell_length_b 15.545(2)
_cell_length_c 16.933(2)
_cell_angle_alpha 101.885(4)
_cell_angle_beta 99.133(5)
_cell_angle_gamma 97.076(4)
_cell_formula_units_Z 2
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
F1 F 0.7288(2) 0.4853(2) 0.0367(2)
F2 F 0.9878(3) 0.3891(2) -0.0585(2)
F3 F 0.7686(3) 0.3674(2) 0.2686(2)
F4 F 1.0061(3) 0.1699(2) 0.0905(2)
O1 O 0.9260(3) 0.2075(3) 0.4378(2)
O2 O 1.2540(4) 0.0931(3) -0.0916(3)
O3 O 0.4504(3) 0.5953(3) 0.1666(3)
O4 O 0.8046(3) 0.0627(3) 0.2617(3)
N1 N 0.9530(4) 0.5206(3) -0.1315(3)
H1 H 0.92850 0.51020 -0.08970
O5 O 0.9459(3) 0.6151(3) -0.2185(3)
N2 N 1.1208(4) 0.2745(3) -0.0962(3)
O6 O 1.1417(3) -0.1501(3) 0.1913(3)
N3 N 0.5832(4) 0.5315(3) 0.1191(3)
H2 H 0.62130 0.49210 0.12710
N4 N 1.1363(4) 0.1466(3) -0.0168(3)
H3 H 1.10010 0.18890 -0.01090
O7 O 0.3804(4) 0.4296(3) 0.3885(3)
O8 O 1.0704(4) 0.7562(3) -0.2628(3)
O9 O 0.7997(4) 0.2424(3) 0.5119(3)
O10 O 1.2856(3) 0.3059(3) -0.2814(3)
C1 C 0.6968(5) 0.3585(4) 0.3161(4)
C2 C 0.5354(5) 0.3939(4) 0.3519(4)
O11 O 0.6298(4) 0.7594(3) -0.1514(3)
N5 N 0.9682(4) 0.0573(3) 0.1893(3)
C3 C 0.4420(5) 0.4863(4) 0.2808(4)
H4 H 0.38610 0.51580 0.27140
O12 O 0.8482(4) -0.0433(3) 0.3271(3)
N6 N 0.7914(4) 0.5663(3) -0.0779(3)
C4 C 0.6781(5) 0.5496(4) 0.0141(4)
N7 N 0.6017(4) 0.4485(3) 0.2408(3)
N8 N 0.8039(4) 0.2744(3) 0.3845(3)
H5 H 0.83900 0.27030 0.34580
C5 C 0.5461(5) 0.6390(4) 0.0318(4)
H6 H 0.49200 0.65570 0.05710
C6 C 0.8395(5) 0.2429(4) 0.4523(4)
C7 C 0.6090(5) 0.4023(4) 0.3022(4)
C8 C 1.1120(5) 0.3418(4) -0.1383(4)
C9 C 1.2348(5) 0.2920(4) -0.2217(4)
C10 C 0.9524(5) -0.0017(4) 0.2355(4)
C11 C 1.0870(5) 0.4831(4) -0.2151(4)
H7 H 1.08020 0.53090 -0.23960
C12 C 0.7103(4) 0.5915(4) -0.0442(4)
C13 C 1.1672(5) 0.3546(4) -0.1993(4)
C14 C 0.5134(5) 0.5454(4) 0.1691(4)
C15 C 1.0986(5) -0.0284(4) 0.1385(4)
C16 C 1.1849(5) 0.2205(4) -0.1201(4)
C17 C 0.5189(4) 0.4896(4) 0.2330(4)
C18 C 0.2938(5) 0.4777(5) 0.3812(4)
H8 H 0.25470 0.46080 0.32540
H9 H 0.31840 0.54130 0.39460
C19 C 1.0288(5) 0.4711(4) -0.1552(4)
C20 C 1.0804(5) -0.0855(4) 0.1922(4)
C21 C 0.5999(5) 0.5736(4) 0.0569(4)
C22 C 1.0420(5) 0.0440(4) 0.1403(4)
C23 C 0.6860(5) 0.6977(4) -0.1283(4)
C24 C 1.0602(5) 0.1010(4) 0.0895(4)
C25 C 0.6528(5) 0.6570(4) -0.0679(4)
C26 C 1.0442(5) 0.4009(4) -0.1154(4)
C27 C 1.1267(5) 0.0888(4) 0.0339(4)
C28 C 0.7126(5) 0.3131(4) 0.3747(4)
C29 C 0.4489(5) 0.4408(4) 0.3395(4)
C30 C 0.8652(5) 0.0035(5) 0.2794(4)
C31 C 1.1348(6) -0.2060(5) 0.2480(4)
H10 H 1.06620 -0.24070 0.23730
H11 H 1.14920 -0.17050 0.30400
C32 C 0.5514(5) 0.3450(5) 0.4131(4)
H12 H 0.50200 0.33900 0.44570
C33 C 1.1647(5) -0.0417(4) 0.0824(4)
H13 H 1.20030 -0.08980 0.08010
Cl1 Cl 0.5015(3) 0.1282(3) 0.8867(4)
C34 C 1.1533(5) 0.4273(4) -0.2387(4)
H14 H 1.18940 0.43600 -0.27990
C35 C 1.1951(5) 0.1451(4) -0.0744(4)
C36 C 0.9133(5) 0.5837(4) -0.1672(4)
C37 C 1.2441(5) 0.2276(4) -0.1797(4)
H15 H 1.29010 0.18810 -0.19060
C38 C 0.9857(5) 0.1731(5) 0.5039(4)
C39 C 0.7711(5) 0.6745(4) -0.1596(4)
H16 H 0.79510 0.70200 -0.19840
C40 C 0.6377(5) 0.3063(5) 0.4256(4)
H17 H 0.64750 0.27560 0.46720
C41 C 0.5713(5) 0.6778(4) -0.0281(4)
H18 H 0.53320 0.71990 -0.04350
C42 C 1.0078(5) -0.0717(4) 0.2408(4)
H19 H 0.99580 -0.10830 0.27650
C43 C 0.8207(5) 0.6091(4) -0.1321(4)
C44 C 1.1790(5) 0.0133(4) 0.0310(4)
H20 H 1.22290 0.00190 -0.00620
C45 C 1.3450(6) 0.2369(5) -0.3129(5)
H21 H 1.40310 0.23620 -0.27050
H22 H 1.30150 0.17900 -0.32650
C46 C 1.0265(6) 0.2507(5) 0.5788(4)
H23 H 0.97000 0.26820 0.60380
H24 H 1.06010 0.30010 0.56160
H25 H 1.07510 0.23240 0.61780
C47 C 0.6574(6) 0.8005(5) -0.2147(5)
H26 H 0.65980 0.75580 -0.26340
H27 H 0.72450 0.83800 -0.19620
C48 C 1.0717(6) 0.1399(5) 0.4621(5)
H28 H 1.11260 0.18920 0.44990
H29 H 1.04200 0.09660 0.41200
H30 H 1.11470 0.11320 0.49800
C49 C 0.2255(6) 0.4547(5) 0.4406(5)
H31 H 0.26580 0.47080 0.49670
C50 C 0.9198(6) 0.0954(5) 0.5231(4)
H32 H 0.86550 0.11670 0.54900
H33 H 0.96210 0.06860 0.55950
H34 H 0.89030 0.05200 0.47310
C51 C 1.2070(6) -0.3362(5) 0.2865(5)
H35 H 1.25780 -0.37420 0.27720
H36 H 1.13920 -0.37140 0.27100
H37 H 1.21890 -0.30700 0.34370
C52 C 0.6693(8) 0.2449(6) 0.9592(6)
H38 H 0.64960 0.27420 0.91800
C53 C 1.2148(6) -0.2666(5) 0.2352(5)
H39 H 1.20390 -0.29660 0.17700
C54 C 0.7198(14) 0.1679(10) 1.0837(11)
H40 H 0.73920 0.14510 1.12950
C55 C 0.7135(6) 0.0603(5) 0.2969(5)
H41 H 0.67390 0.10350 0.28070
H42 H 0.73280 0.07380 0.35580
H43 H 0.67280 0.00200 0.27800
C56 C 0.5732(9) 0.8562(8) -0.2332(7)
H44 H 0.50940 0.81470 -0.25930
C57 C 0.7599(8) 0.2808(7) 1.0154(7)
H45 H 0.80310 0.33000 1.00950
C58 C 0.1844(9) 0.3657(8) 0.4206(7)
H46 H 0.14190 0.35350 0.45910
H47 H 0.23920 0.33090 0.42250
H48 H 0.14320 0.35050 0.36620
C59 C 0.6070(8) 0.1684(8) 0.9611(7)
C60 C 0.1350(6) 0.5086(6) 0.4351(5)
H49 H 0.16190 0.57120 0.45160
H50 H 0.08970 0.49350 0.47080
H51 H 0.09730 0.49460 0.37960
C61 C 0.7827(11) 0.2437(11) 1.0762(6)
H52 H 0.84190 0.26800 1.11570
C62 C 0.6324(12) 0.1247(8) 1.0292(10)
H53 H 0.59320 0.07320 1.03460
C63 C 1.3234(7) -0.2115(6) 0.2615(6)
H54 H 1.33010 -0.16780 0.22930
H55 H 1.37380 -0.25010 0.25310
H56 H 1.33430 -0.18220 0.31860
C64 C 1.3827(15) 0.2530(12) -0.3858(11)
H57 H 1.45310 0.27330 -0.35410
C65 C 0.6056(9) 0.9066(9) -0.2987(8)
H58 H 0.60920 0.86410 -0.34770
H59 H 0.67200 0.94300 -0.27710
H60 H 0.55540 0.94360 -0.31150
C66 C 1.4155(14) 0.1741(11) -0.4360(9)
H61 H 1.44210 0.13780 -0.40060
H62 H 1.46820 0.19400 -0.46390
H63 H 1.35720 0.13970 -0.47570
C67 C 0.5523(13) 0.9121(11) -0.1726(10)
H64 H 0.49650 0.94070 -0.19250
H65 H 0.61220 0.95620 -0.14770
H66 H 0.53250 0.88110 -0.13260
C68 C 1.3834(19) 0.3298(10) -0.4118(12)
H67 H 1.38600 0.37850 -0.36590
H68 H 1.32180 0.32540 -0.45170
H69 H 1.44290 0.33980 -0.43640
O13 O 0.406(3) 0.956(2) 0.490(3)
O14 O 0.710(2) 0.972(3) 0.6237(19)
#END
