
###########################################################################
#
#                 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_CIMTIC
_audit_creation_date 2008-01-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CIMTIC
_database_code_depnum_ccdc_archive 'CCDC 645197'
_chemical_formula_sum 'C93 H93 Cl11 N16 O20'
_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 13.4433(1)
_cell_length_b 19.2509(2)
_cell_length_c 20.8616(2)
_cell_angle_alpha 114.8082(5)
_cell_angle_beta 92.1876(4)
_cell_angle_gamma 92.8996(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
C1 C 0.8976(3) 0.3048(2) 0.5777(2)
C2 C 0.9564(3) 0.3589(3) 0.5672(2)
H1 H 0.95420 0.36080 0.52230
C3 C 1.0188(3) 0.4107(2) 0.6225(2)
C4 C 1.0230(3) 0.4045(2) 0.6867(2)
H2 H 1.06580 0.43850 0.72580
C5 C 0.9618(3) 0.3464(2) 0.6913(2)
N1 N 0.8986(2) 0.29753(18) 0.63906(17)
C6 C 0.8253(4) 0.2519(2) 0.5186(2)
O1 O 0.8270(4) 0.2475(2) 0.45963(19)
O2 O 0.7623(2) 0.21123(17) 0.53823(16)
C7 C 0.6891(4) 0.1611(3) 0.4838(3)
H3 H 0.64580 0.13330 0.50340
H4 H 0.72310 0.12430 0.44440
H5 H 0.64860 0.19160 0.46680
O3 O 1.0706(3) 0.46494(19) 0.60980(16)
C8 C 1.1275(3) 0.5253(3) 0.6676(2)
H6 H 1.18280 0.50440 0.68500
H7 H 1.08450 0.55100 0.70710
C9 C 1.1685(4) 0.5820(3) 0.6402(3)
H8 H 1.20460 0.55270 0.59710
C10 C 1.0853(5) 0.6192(4) 0.6189(4)
H9 H 1.03920 0.57950 0.58330
H10 H 1.11340 0.65340 0.59910
H11 H 1.04920 0.64900 0.66050
C11 C 1.2442(6) 0.6382(4) 0.6960(4)
H12 H 1.29530 0.60990 0.70740
H13 H 1.21050 0.66830 0.73870
H14 H 1.27570 0.67260 0.67770
C12 C 0.9621(3) 0.3383(2) 0.7602(2)
O4 O 1.0097(2) 0.38370(18) 0.81335(16)
N2 N 0.9027(2) 0.27702(19) 0.75474(18)
H15 H 0.87690 0.24720 0.71190
C13 C 0.8765(3) 0.2544(2) 0.8079(2)
N3 N 0.8118(2) 0.19215(19) 0.78327(18)
C14 C 0.7775(3) 0.1668(2) 0.8294(2)
C15 C 0.8040(3) 0.2032(3) 0.9016(2)
H16 H 0.77590 0.18560 0.93380
C16 C 0.8731(3) 0.2659(2) 0.9248(2)
H17 H 0.89390 0.29120 0.97360
C17 C 0.9122(3) 0.2925(2) 0.8785(2)
H18 H 0.96100 0.33460 0.89390
N4 N 0.7155(3) 0.0989(2) 0.7974(2)
H19 H 0.71350 0.07570 0.75090
C18 C 0.6588(3) 0.0651(3) 0.8295(3)
O5 O 0.6465(3) 0.0937(2) 0.8930(2)
C19 C 0.6076(3) -0.0126(3) 0.7808(3)
C20 C 0.5406(3) -0.0453(3) 0.8125(3)
H20 H 0.52810 -0.01940 0.86120
C21 C 0.4937(3) -0.1164(3) 0.7703(3)
C22 C 0.5143(3) -0.1539(3) 0.6983(3)
C23 C 0.5832(3) -0.1141(2) 0.6727(3)
N5 N 0.6296(2) -0.0439(2) 0.7145(2)
O6 O 0.4267(2) -0.15497(19) 0.79304(19)
C24 C 0.4021(4) -0.1199(3) 0.8642(3)
H21 H 0.37550 -0.06950 0.87470
H22 H 0.46200 -0.11180 0.89630
C25 C 0.3227(4) -0.1738(3) 0.8745(3)
H23 H 0.34650 -0.22670 0.85440
C26 C 0.3146(5) -0.1486(4) 0.9529(3)
H24 H 0.38030 -0.14780 0.97530
H25 H 0.26770 -0.18450 0.96070
H26 H 0.29030 -0.09700 0.97370
C27 C 0.2261(5) -0.1762(4) 0.8368(4)
H27 H 0.23570 -0.19220 0.78640
H28 H 0.20060 -0.12500 0.85660
H29 H 0.17810 -0.21280 0.84260
C28 C 0.4710(3) -0.2280(3) 0.6517(3)
Cl1 Cl 0.3861(9) -0.2690(7) 0.6901(7)
C29 C 0.4946(4) -0.2599(3) 0.5830(3)
H30 H 0.46540 -0.30940 0.55240
C30 C 0.5614(3) -0.2215(3) 0.5561(3)
H31 H 0.57610 -0.24460 0.50770
C31 C 0.6051(3) -0.1501(3) 0.6003(3)
N6 N 0.6735(2) -0.1087(2) 0.5779(2)
H32 H 0.71800 -0.07670 0.61010
C32 C 0.6776(3) -0.1131(2) 0.5118(2)
O7 O 0.6238(2) -0.15687(19) 0.45934(18)
C33 C 0.7564(3) -0.0573(2) 0.5066(2)
C34 C 0.7631(3) -0.0536(2) 0.4413(2)
H33 H 0.72240 -0.08710 0.40080
C35 C 0.8310(3) 0.0004(2) 0.4383(2)
C36 C 0.8937(3) 0.0475(2) 0.4996(2)
C37 C 0.8841(3) 0.0342(2) 0.5613(2)
N7 N 0.8129(2) -0.01624(18) 0.56528(18)
C38 C 0.9647(3) 0.1042(2) 0.4993(2)
H34 H 0.97060 0.11230 0.45770
C39 C 1.0246(3) 0.1473(2) 0.5584(2)
H35 H 1.07030 0.18640 0.55820
C40 C 1.0191(3) 0.1342(2) 0.6199(2)
H36 H 1.06190 0.16390 0.66070
C41 C 0.9522(3) 0.0789(2) 0.6206(2)
O8 O 0.8449(2) 0.01302(17) 0.38040(15)
C42 C 0.7766(3) -0.0277(2) 0.3189(2)
H37 H 0.70680 -0.02130 0.33260
H38 H 0.78740 -0.08320 0.29810
C43 C 0.7955(3) 0.0046(3) 0.2653(2)
C44 C 0.7806(5) 0.0903(3) 0.2963(3)
H39 H 0.79310 0.10980 0.26060
H40 H 0.82720 0.11740 0.33780
H41 H 0.71190 0.09870 0.31030
C45 C 0.7258(4) -0.0397(3) 0.1990(2)
H42 H 0.73690 -0.09450 0.18020
H43 H 0.73960 -0.02070 0.16320
H44 H 0.65630 -0.03230 0.21130
N8 N 0.9583(2) 0.0629(2) 0.68379(19)
O9 O 1.0039(2) 0.1103(2) 0.73668(16)
O10 O 0.9254(4) 0.0022(3) 0.6799(2)
C46 C 0.2842(4) 0.3414(3) -0.0210(3)
C47 C 0.2252(4) 0.2869(3) -0.0111(3)
H45 H 0.22440 0.28650 0.03420
C48 C 0.1678(4) 0.2334(3) -0.0669(3)
C49 C 0.1695(3) 0.2366(3) -0.1325(3)
H46 H 0.12850 0.20170 -0.17230
C50 C 0.2339(3) 0.2935(2) -0.1372(2)
N9 N 0.2906(3) 0.34561(19) -0.08370(19)
C51 C 0.3463(4) 0.3981(3) 0.0419(2)
O11 O 0.3330(3) 0.4069(2) 0.10187(18)
O12 O 0.4179(3) 0.43632(18) 0.02456(16)
C52 C 0.4843(4) 0.4875(3) 0.0831(2)
H47 H 0.53440 0.51320 0.06590
H48 H 0.51770 0.45820 0.10520
H49 H 0.44600 0.52610 0.11800
O13 O 0.1142(3) 0.1802(3) -0.0514(3)
C53 C 0.0512(4) 0.1271(4) -0.1043(3)
H50 H 0.08820 0.09990 -0.14690
H51 H -0.00300 0.15290 -0.11710
C54 C 0.0062(6) 0.0684(6) -0.0766(5)
H52 H 0.06030 0.03540 -0.07480
C55 C -0.0737(8) 0.0180(6) -0.1303(6)
H53 H -0.04620 -0.00500 -0.17690
H54 H -0.12890 0.04860 -0.13200
H55 H -0.09820 -0.02280 -0.11720
C56 C -0.0304(7) 0.1019(5) -0.0089(6)
H56 H 0.02310 0.13450 0.02530
H57 H -0.05440 0.06140 0.00480
H58 H -0.08550 0.13310 -0.00950
C57 C 0.2402(3) 0.2972(2) -0.2083(2)
O14 O 0.1969(3) 0.24882(19) -0.26201(18)
N10 N 0.2993(3) 0.3584(2) -0.20361(19)
H59 H 0.32850 0.38680 -0.16150
C58 C 0.3207(3) 0.3832(2) -0.2566(2)
N11 N 0.3766(2) 0.44967(19) -0.23124(17)
C59 C 0.4002(3) 0.4794(2) -0.2764(2)
C60 C 0.3704(3) 0.4450(3) -0.3480(2)
H60 H 0.38790 0.46810 -0.37870
C61 C 0.3140(4) 0.3755(3) -0.3726(2)
H61 H 0.29340 0.34960 -0.42140
C62 C 0.2873(3) 0.3431(3) -0.3272(2)
H62 H 0.24800 0.29580 -0.34350
N12 N 0.4560(3) 0.55097(19) -0.24366(17)
H63 H 0.45400 0.57510 -0.19740
C63 C 0.5120(3) 0.5867(2) -0.2747(2)
O15 O 0.5238(2) 0.56041(19) -0.33816(15)
C64 C 0.5634(3) 0.6634(2) -0.2247(2)
C65 C 0.6292(3) 0.6988(2) -0.2541(2)
H64 H 0.63960 0.67540 -0.30330
C66 C 0.6780(3) 0.7675(2) -0.2110(2)
C67 C 0.6595(3) 0.8016(2) -0.1369(2)
C68 C 0.5928(3) 0.7598(2) -0.1132(2)
N13 N 0.5437(2) 0.69092(18) -0.15714(16)
O16 O 0.7445(2) 0.80784(16) -0.23156(16)
C69 C 0.7730(3) 0.7713(3) -0.3038(2)
H65 H 0.71520 0.76510 -0.33710
H66 H 0.79580 0.71990 -0.31380
C70 C 0.8565(4) 0.8216(3) -0.3129(3)
H67 H 0.83350 0.87430 -0.29880
C71 C 0.9496(5) 0.8271(5) -0.2668(4)
H68 H 1.00210 0.85980 -0.27410
H69 H 0.97250 0.77570 -0.27960
H70 H 0.93400 0.84950 -0.21700
C72 C 0.8778(5) 0.7884(4) -0.3917(3)
H71 H 0.93180 0.82010 -0.39880
H72 H 0.81740 0.78820 -0.41970
H73 H 0.89750 0.73580 -0.40690
C73 C 0.7059(3) 0.8729(2) -0.0889(2)
Cl2 Cl 0.7821(8) 0.9356(6) -0.1070(6)
C74 C 0.6869(4) 0.9006(3) -0.0193(2)
H74 H 0.71750 0.94910 0.01260
C75 C 0.6232(3) 0.8595(2) 0.0069(2)
H75 H 0.61300 0.87930 0.05600
C76 C 0.5756(3) 0.7903(2) -0.0395(2)
N14 N 0.5106(2) 0.74633(19) -0.01778(17)
H76 H 0.47140 0.71040 -0.05130
C77 C 0.5012(3) 0.7529(2) 0.0492(2)
O17 O 0.5515(2) 0.79699(17) 0.10163(15)
C78 C 0.4202(3) 0.6977(2) 0.0532(2)
C79 C 0.4121(3) 0.6932(2) 0.1179(2)
H77 H 0.45530 0.72420 0.15800
C80 C 0.3396(3) 0.6423(2) 0.1216(2)
C81 C 0.2767(3) 0.5958(2) 0.0596(2)
C82 C 0.2899(3) 0.6083(2) -0.0016(2)
N15 N 0.3629(2) 0.65832(19) -0.00504(17)
C83 C 0.2027(3) 0.5408(2) 0.0598(2)
H78 H 0.19450 0.53350 0.10160
C84 C 0.1434(3) 0.4984(2) 0.0002(2)
H79 H 0.09570 0.46020 0.00000
C85 C 0.1525(3) 0.5111(2) -0.0610(2)
H80 H 0.11030 0.48220 -0.10230
C86 C 0.2225(3) 0.5651(2) -0.0609(2)
O18 O 0.3202(2) 0.63140(16) 0.17977(14)
C87 C 0.3866(3) 0.6711(2) 0.2428(2)
H81 H 0.39140 0.72690 0.25580
H82 H 0.45420 0.65240 0.23390
C88 C 0.3449(3) 0.6554(3) 0.3020(2)
C89 C 0.4213(4) 0.6897(3) 0.3654(2)
H83 H 0.39610 0.68050 0.40480
H84 H 0.43250 0.74500 0.37980
H85 H 0.48430 0.66550 0.35230
C90 C 0.3209(5) 0.5707(3) 0.2804(3)
H86 H 0.29410 0.56310 0.32020
H87 H 0.38180 0.54360 0.26690
H88 H 0.27120 0.55070 0.24010
N16 N 0.2205(3) 0.5809(3) -0.1244(2)
O19 O 0.1917(3) 0.5293(3) -0.18063(18)
O20 O 0.2419(9) 0.6425(5) -0.1185(4)
Cl3 Cl -0.35944(8) 0.11460(7) 0.63706(7)
Cl4 Cl -0.52340(8) -0.00162(6) 0.58906(7)
Cl5 Cl -0.53017(9) 0.13254(8) 0.72109(7)
C91 C -0.4899(3) 0.0975(2) 0.6344(2)
H89 H -0.52280 0.12480 0.60870
Cl6 Cl 0.5906(2) 0.4705(2) 0.47676(17)
Cl7 Cl 0.7449(3) 0.58769(19) 0.54704(17)
Cl8 Cl 0.7588(4) 0.4397(3) 0.5443(2)
C92 C 0.6909(5) 0.5145(3) 0.5563(4)
H90 H 0.65860 0.53190 0.60240
Cl9? Cl 0.8372(4) 0.5352(3) 0.5863(6)
Cl10? Cl 0.6736(3) 0.5884(3) 0.5369(2)
Cl11? Cl 0.6860(5) 0.4251(2) 0.5116(3)
Cl12 Cl 0.93594(14) 0.56163(12) 0.84761(12)
Cl13 Cl 0.85613(15) 0.58185(12) 0.72530(11)
Cl14 Cl 0.9114(2) 0.71302(12) 0.85197(14)
C93 C 0.8619(5) 0.6226(4) 0.8183(3)
H91 H 0.79270 0.62230 0.83420
#END
