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

data_CSD_CIF_APURUZ
_audit_creation_date 2011-07-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD APURUZ
_database_code_depnum_ccdc_archive 'CCDC 797911'
_chemical_formula_sum 'C95 H94 Cl3 F3 N20 O15'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 35.415(7)
_cell_length_b 22.130(4)
_cell_length_c 25.416(5)
_cell_angle_alpha 90
_cell_angle_beta 111.62(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
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 0.65451(8) 0.06923(13) 0.06611(13)
F1 F 0.46235(12) 0.0747(2) 0.69295(17)
F2 F 0.45071(12) 0.24554(17) 0.79854(17)
F3 F 0.54452(11) 0.39525(19) 0.79604(17)
O1 O 0.35575(16) 0.3741(2) 0.9149(2)
Cl2 Cl 0.70606(11) 0.05507(17) 0.18052(14)
N1 N 0.48775(19) 0.4437(3) 0.8299(2)
H1 H 0.48780 0.40640 0.82030
O2 O 0.61365(16) 0.6426(3) 0.8157(2)
O3 O 0.32574(16) 0.1595(2) 0.8855(2)
N2 N 0.44044(18) 0.3551(3) 0.8367(2)
C1 C 0.4177(2) 0.3076(4) 0.8431(3)
N3 N 0.6061(2) 0.4570(3) 0.7824(3)
Cl3 Cl 0.64982(13) 0.15426(17) 0.14722(16)
C2 C 0.5470(3) 0.4551(3) 0.8073(3)
N4 N 0.68515(19) 0.2996(4) 0.7689(3)
N5 N 0.4024(2) 0.3249(3) 0.5967(3)
C3 C 0.4229(2) 0.2510(4) 0.8232(3)
O4 O 0.38212(17) -0.0073(3) 0.7968(2)
N6 N 0.40880(18) 0.1462(3) 0.8052(2)
C4 C 0.5790(2) 0.4868(4) 0.7995(3)
O5 O 0.30490(16) 0.2467(3) 0.6083(2)
N7 N 0.3412(2) 0.3315(3) 0.6091(3)
H2 H 0.34020 0.37020 0.60580
N8 N 0.4939(2) -0.0056(3) 0.6401(3)
N9 N 0.41833(18) 0.0447(3) 0.7549(3)
H3 H 0.42490 0.08100 0.74950
C5 C 0.3735(2) 0.2056(4) 0.8548(3)
C6 C 0.3523(2) 0.1531(4) 0.8591(3)
N10 N 0.46199(18) 0.3192(3) 0.5780(3)
H4 H 0.48090 0.29460 0.57820
C7 C 0.6883(2) 0.3540(4) 0.7493(4)
N11 N 0.70517(19) 0.2009(4) 0.7871(3)
H5 H 0.69320 0.20210 0.81090
N12 N 0.64411(19) 0.1281(3) 0.9110(3)
H6 H 0.65640 0.15510 0.89880
O6 O 0.45255(17) 0.5108(3) 0.8632(3)
O7 O 0.5524(2) -0.0641(3) 0.5655(3)
C8 C 0.4719(2) -0.0266(4) 0.6698(3)
N13 N 0.6852(2) 0.1061(3) 0.8402(3)
O8 O 0.68861(18) 0.4856(2) 0.7402(3)
C9 C 0.4323(2) -0.0009(4) 0.7282(3)
C10 C 0.5806(2) 0.5491(4) 0.8098(3)
C11 C 0.4016(2) 0.1996(4) 0.8267(3)
O9 O 0.43737(19) 0.4128(3) 0.5451(2)
C12 C 0.5180(2) 0.4810(4) 0.8234(3)
C13 C 0.3881(2) 0.3121(4) 0.8688(3)
N14 N 0.54411(19) 0.1247(4) 0.5436(3)
C14 C 0.4555(2) 0.0164(4) 0.6972(3)
N15 N 0.66229(19) 0.3972(3) 0.7582(3)
H7 H 0.64240 0.38330 0.76610
N16 N 0.53308(19) 0.0324(4) 0.5748(3)
H8 H 0.51990 0.05310 0.59110
N17 N 0.5124(2) 0.3232(3) 0.5211(3)
C15 C 0.4387(3) 0.2987(4) 0.6078(4)
C16 C 0.7121(2) 0.3677(4) 0.7186(3)
H9 H 0.71210 0.40610 0.70370
C17 C 0.3883(2) 0.0997(4) 0.8119(3)
N18 N 0.6350(2) 0.1979(4) 0.9726(3)
C18 C 0.6744(3) 0.0600(4) 0.8635(4)
C19 C 0.6349(2) 0.4912(4) 0.7748(3)
C20 C 0.6647(3) 0.4586(4) 0.7556(3)
N19 N 0.5499(2) 0.2195(4) 0.5145(3)
H10 H 0.53220 0.22600 0.52950
C21 C 0.4250(2) -0.0624(4) 0.7337(4)
H11 H 0.40960 -0.07420 0.75460
C22 C 0.6135(3) 0.5833(4) 0.8036(3)
C23 C 0.3962(2) 0.0396(4) 0.7874(3)
N20 N 0.6318(2) 0.2710(3) 1.0342(3)
H12 H 0.65490 0.28110 1.03270
C24 C 0.4051(2) 0.4189(4) 0.8813(3)
H13 H 0.40150 0.45760 0.89310
C25 C 0.4332(2) 0.4083(4) 0.8552(3)
C26 C 0.3829(2) 0.3707(4) 0.8890(3)
O10 O 0.73773(18) 0.1361(3) 0.7470(3)
O11 O 0.5883(2) 0.2687(3) 0.4742(3)
C27 C 0.3598(2) 0.0988(4) 0.8387(3)
H14 H 0.34690 0.06340 0.84230
C28 C 0.5612(3) 0.1594(5) 0.5152(4)
C29 C 0.3672(2) 0.2618(4) 0.8742(3)
H15 H 0.34830 0.26550 0.89140
O12 O 0.4775(2) -0.1894(3) 0.6628(3)
C30 C 0.5204(2) 0.5436(4) 0.8329(3)
H16 H 0.50090 0.56240 0.84360
C31 C 0.4897(3) 0.3726(5) 0.5191(4)
C32 C 0.5507(3) 0.5775(4) 0.8268(3)
H17 H 0.55180 0.61880 0.83370
C33 C 0.7077(3) 0.0951(5) 0.8086(4)
C34 C 0.4604(3) 0.3695(5) 0.5493(4)
C35 C 0.7190(3) 0.1458(5) 0.7779(4)
C36 C 0.4524(3) 0.2514(4) 0.6448(4)
H18 H 0.47720 0.23310 0.65040
C37 C 0.5517(3) 0.0655(5) 0.5433(4)
C38 C 0.5392(3) 0.3253(5) 0.4954(4)
C39 C 0.3918(3) 0.2576(4) 0.6638(4)
H19 H 0.37540 0.24520 0.68320
C40 C 0.4284(3) 0.2315(4) 0.6737(3)
H20 H 0.43730 0.20020 0.69980
C41 C 0.7087(3) 0.2563(4) 0.7612(4)
C42 C 0.6392(3) 0.5538(4) 0.7850(3)
H21 H 0.66000 0.57480 0.77880
C43 C 0.6201(3) 0.1472(4) 0.9417(4)
C44 C 0.3065(3) 0.3018(5) 0.5998(3)
C45 C 0.7351(3) 0.2639(5) 0.7333(4)
H22 H 0.75140 0.23250 0.72970
C46 C 0.4842(3) -0.1301(4) 0.6538(4)
O13 O 0.5843(2) 0.3000(3) 1.0677(3)
C47 C 0.4589(2) 0.4603(4) 0.8495(3)
C48 C 0.5337(3) -0.0278(5) 0.5821(4)
C49 C 0.3797(3) 0.3031(4) 0.6242(4)
C50 C 0.4643(3) -0.0884(4) 0.6776(4)
C51 C 0.2664(3) 0.3384(4) 0.5739(4)
C52 C 0.6130(3) 0.2194(4) 1.0018(4)
C53 C 0.5449(3) 0.3779(5) 0.4696(4)
H23 H 0.56500 0.37920 0.45420
C54 C 0.3470(3) 0.4313(4) 0.9332(4)
H24 H 0.33540 0.45810 0.90110
H25 H 0.37170 0.44950 0.95940
C55 C 0.5856(3) 0.1185(4) 0.9395(4)
H26 H 0.57670 0.08370 0.91790
C56 C 0.5218(3) 0.4273(5) 0.4666(4)
H27 H 0.52540 0.46210 0.44850
O14 O 0.6336(2) 0.0272(3) 0.9146(3)
C57 C 0.3041(3) 0.1069(4) 0.8922(4)
H28 H 0.32270 0.07840 0.91790
H29 H 0.29080 0.08720 0.85600
C58 C 0.5066(3) -0.1094(4) 0.6228(4)
H30 H 0.51930 -0.13600 0.60630
O15 O 0.63628(18) 0.4446(2) 0.9364(2)
C59 C 0.7362(3) 0.3212(5) 0.7107(4)
H31 H 0.75290 0.32840 0.69040
C60 C 0.6481(3) 0.3543(4) 1.1039(4)
C61 C 0.5776(3) 0.1937(5) 1.0019(4)
H32 H 0.56350 0.21060 1.02270
C62 C 0.5870(3) 0.1379(5) 0.4874(4)
H33 H 0.59930 0.16360 0.46950
C63 C 0.6399(3) 0.7428(4) 0.8267(5)
H34 H 0.61330 0.75570 0.79980
C64 C 0.6460(3) 0.6780(4) 0.8120(4)
H35 H 0.64620 0.67600 0.77400
H36 H 0.67180 0.66290 0.83820
C65 C 0.5093(2) -0.0475(4) 0.6176(3)
C66 C 0.4402(3) -0.1042(4) 0.7090(4)
H37 H 0.43470 -0.14480 0.71260
C67 C 0.5759(2) 0.0392(4) 0.5162(4)
H38 H 0.58030 -0.00220 0.51700
C68 C 0.5922(3) 0.0773(6) 0.4890(4)
H39 H 0.60800 0.06100 0.47020
C69 C 0.5619(3) 0.2699(5) 0.4943(4)
C70 C 0.2724(4) 0.1290(6) 0.9165(6)
H40 H 0.25420 0.15870 0.89090
C71 C 0.4930(3) 0.4251(4) 0.4907(4)
H41 H 0.47610 0.45800 0.48820
C72 C 0.2331(3) 0.3080(4) 0.5855(4)
H42 H 0.22980 0.26770 0.57050
H43 H 0.20840 0.33020 0.56790
H44 H 0.23960 0.30640 0.62560
C73 C 0.6486(3) 0.0690(5) 0.8998(4)
C74 C 0.7189(3) 0.0360(5) 0.8001(4)
H45 H 0.73460 0.02940 0.77840
C75 C 0.2579(3) 0.3450(5) 0.5101(4)
H46 H 0.25570 0.30570 0.49330
H47 H 0.27970 0.36680 0.50500
H48 H 0.23290 0.36670 0.49230
C76 C 0.6229(3) 0.4090(4) 1.1111(4)
H49 H 0.60660 0.42460 1.07450
H50 H 0.64100 0.44000 1.13270
H51 H 0.60560 0.39620 1.13050
C77 C 0.6585(3) 0.0798(5) 0.1351(4)
H52 H 0.63780 0.05490 0.14170
C78 C 0.6664(2) 0.3213(4) 1.1623(3)
H53 H 0.64520 0.31230 1.17600
H54 H 0.68620 0.34700 1.18890
H55 H 0.67920 0.28440 1.15780
C79 C 0.7066(3) -0.0113(5) 0.8238(5)
H56 H 0.71340 -0.05060 0.81780
C80 C 0.5640(3) 0.1424(4) 0.9703(4)
H57 H 0.54030 0.12370 0.96960
C81 C 0.6181(3) 0.3069(4) 1.0674(4)
C82 C 0.6842(3) -0.0008(5) 0.8564(4)
H58 H 0.67570 -0.03240 0.87350
C83 C 0.6712(3) 0.7840(5) 0.8179(5)
H59 H 0.66570 0.82510 0.82490
H60 H 0.67000 0.78020 0.77970
H61 H 0.69780 0.77290 0.84370
C84 C 0.4907(4) -0.2386(4) 0.6378(5)
H62 H 0.49120 -0.22390 0.60210
H63 H 0.46930 -0.26880 0.62850
C85 C 0.2717(3) 0.4018(4) 0.5973(4)
H64 H 0.24720 0.42430 0.57920
H65 H 0.29370 0.42110 0.59020
H66 H 0.27780 0.40040 0.63730
C86 C 0.3174(4) 0.4209(5) 0.9618(6)
H67 H 0.30920 0.46070 0.97070
C87 C 0.6817(3) 0.3752(4) 1.0854(4)
H68 H 0.70120 0.34330 1.09110
H69 H 0.69480 0.40980 1.10720
H70 H 0.67060 0.38570 1.04600
C88 C 0.6387(4) 0.7493(5) 0.8847(5)
H71 H 0.61930 0.72130 0.88910
H72 H 0.63080 0.78980 0.88970
H73 H 0.66510 0.74100 0.91260
C89 C 0.2480(4) 0.0691(6) 0.9176(6)
H74 H 0.26520 0.04190 0.94560
H75 H 0.23920 0.05000 0.88110
H76 H 0.22470 0.07900 0.92670
C90 C 0.3382(4) 0.3871(5) 1.0190(6)
H77 H 0.32460 0.39710 1.04430
H78 H 0.36610 0.39900 1.03550
H79 H 0.33660 0.34430 1.01230
C91 C 0.2915(5) 0.1542(8) 0.9711(8)
H80 H 0.29900 0.12250 0.99880
H81 H 0.27310 0.18150 0.97890
H82 H 0.31540 0.17590 0.97260
C92 C 0.5308(6) -0.2725(12) 0.6670(8)
H83 H 0.53460 -0.30330 0.64170
C93 C 0.2816(5) 0.3892(13) 0.9310(8)
H84 H 0.28850 0.35020 0.92070
H85 H 0.26650 0.41150 0.89740
H86 H 0.26550 0.38440 0.95390
C94 C 0.5646(5) -0.2238(7) 0.6809(6)
H87 H 0.57220 -0.21800 0.64860
H88 H 0.58780 -0.23690 0.71260
H89 H 0.55470 -0.18650 0.69000
C95 C 0.5319(7) -0.3002(11) 0.7203(12)
H90 H 0.55750 -0.32040 0.73830
H91 H 0.51020 -0.32890 0.71240
H92 H 0.52890 -0.26940 0.74500
#END
