
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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#
#  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
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#  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 
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data_CSD_CIF_NELYOT
_audit_creation_date 2006-11-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NELYOT
_database_code_depnum_ccdc_archive 'CCDC 299507'
_chemical_formula_sum 'C51.33 H50.33 Cl0.99 N15 O13.5'
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R -3'
_symmetry_Int_Tables_number 148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 -x,-y,-z
5 -z,-x,-y
6 -y,-z,-x
_cell_length_a 20.164(2)
_cell_length_b 20.164(2)
_cell_length_c 20.164(2)
_cell_angle_alpha 94.64(2)
_cell_angle_beta 94.64(2)
_cell_angle_gamma 94.64(2)
_cell_formula_units_Z 6
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 0.9913(3) 0.4996(2) 0.0941(3)
H1 H 0.98120 0.52500 0.13500
H2 H 0.94950 0.48200 0.06810
H3 H 1.01740 0.52880 0.06750
C2 C 1.0893(3) 0.4652(4) 0.1608(3)
H4 H 1.07360 0.48860 0.20030
H5 H 1.12000 0.49580 0.14010
H6 H 1.11260 0.42690 0.17410
C3 C 1.0459(3) 0.4038(2) 0.0505(2)
H7 H 1.07230 0.36680 0.06160
H8 H 1.07130 0.43340 0.02350
H9 H 1.00390 0.38610 0.02510
C4 C 1.0315(2) 0.44159(19) 0.11237(18)
O1 O 0.98248(13) 0.40189(12) 0.14802(13)
C5 C 0.99959(19) 0.3454(2) 0.1722(2)
O2 O 1.04940(16) 0.3199(2) 0.1650(2)
N1 N 0.94903(15) 0.32212(14) 0.20897(14)
H10 H 0.91280 0.34370 0.20860
C6 C 0.95100(18) 0.26827(17) 0.24591(18)
C7 C 0.9983(2) 0.2222(2) 0.2466(2)
H11 H 1.03430 0.22560 0.21910
C8 C 0.9921(2) 0.1714(2) 0.2882(2)
H12 H 1.02360 0.13890 0.28810
C9 C 0.9417(2) 0.1666(2) 0.3297(2)
H13 H 0.93900 0.13220 0.35910
C10 C 0.89470(19) 0.21292(18) 0.32784(17)
N2 N 0.89975(14) 0.26307(13) 0.28632(13)
O3 O 0.85517(12) 0.30788(11) 0.28591(11)
N3 N 0.84106(16) 0.21552(14) 0.36472(14)
H14 H 0.81350 0.24600 0.35600
C11 C 0.8260(2) 0.17565(18) 0.41369(18)
O4 O 0.86028(19) 0.13116(15) 0.43065(17)
C12 C 0.7662(2) 0.19097(18) 0.44836(17)
N4 N 0.72904(17) 0.23621(16) 0.42513(15)
C13 C 0.6749(2) 0.2487(2) 0.4558(2)
C14 C 0.6561(3) 0.2157(3) 0.5107(2)
H15 H 0.61660 0.22500 0.53090
C15 C 0.6960(3) 0.1698(3) 0.5346(2)
H16 H 0.68520 0.14780 0.57280
C16 C 0.7513(3) 0.1560(2) 0.5033(2)
H17 H 0.77910 0.12340 0.51840
C17 C 0.6324(2) 0.3006(3) 0.4291(2)
O5 O 0.5818(2) 0.3131(2) 0.45523(19)
N5 N 0.65561(17) 0.32963(17) 0.37623(18)
H18 H 0.69320 0.31590 0.36310
C18 C 0.6284(2) 0.3779(2) 0.3399(2)
C19 C 0.5774(3) 0.4141(3) 0.3595(3)
H19 H 0.55790 0.40780 0.40010
C20 C 0.5558(3) 0.4601(3) 0.3171(4)
H20 H 0.52070 0.48620 0.32890
C21 C 0.5841(3) 0.4690(2) 0.2582(4)
H21 H 0.56850 0.50010 0.22890
C22 C 0.6366(2) 0.43054(19) 0.2428(3)
N6 N 0.65750(15) 0.38539(15) 0.28301(19)
N7 N 0.67058(18) 0.43296(16) 0.1861(2)
H22 H 0.69880 0.40240 0.17980
C23 C 0.6651(3) 0.4778(2) 0.1387(3)
O6 O 0.6278(2) 0.52216(18) 0.1395(3)
C24 C 0.7101(3) 0.4713(2) 0.0832(3)
N8 N 0.75011(18) 0.42062(18) 0.07891(18)
C25 C 0.7905(3) 0.4162(3) 0.0285(2)
C26 C 0.7919(4) 0.4633(4) -0.0193(3)
H23 H 0.82060 0.45980 -0.05430
C27 C 0.7503(5) 0.5151(4) -0.0144(4)
H24 H 0.75080 0.54740 -0.04620
C28 C 0.7081(4) 0.5197(3) 0.0368(4)
H25 H 0.67910 0.55440 0.04030
C29 C 0.8351(3) 0.3615(3) 0.0223(2)
O7 O 0.8729(2) 0.3608(3) -0.02187(17)
N9 N 0.82910(18) 0.3143(2) 0.06711(15)
H26 H 0.80060 0.32060 0.09730
C30 C 0.8637(2) 0.2573(3) 0.06965(18)
N10 N 0.84243(16) 0.21673(19) 0.11465(14)
C31 C 0.8719(2) 0.1602(2) 0.1224(2)
C32 C 0.9237(3) 0.1413(3) 0.0864(3)
H27 H 0.94440 0.10160 0.09360
C33 C 0.9437(3) 0.1826(5) 0.0396(3)
H28 H 0.97790 0.17010 0.01250
C34 C 0.9160(3) 0.2412(4) 0.0310(3)
H29 H 0.93160 0.27030 -0.00030
N11 N 0.84461(18) 0.12373(18) 0.17020(17)
H30 H 0.80700 0.13700 0.18360
C35 C 0.8674(3) 0.0695(2) 0.2003(3)
O8 O 0.9185(2) 0.04528(19) 0.1868(2)
C36 C 0.8253(2) 0.04474(19) 0.2518(2)
C37 C 0.8437(3) -0.0111(2) 0.2847(3)
H31 H 0.88300 -0.03180 0.27520
C38 C 0.8030(3) -0.0348(2) 0.3309(3)
H32 H 0.81320 -0.07300 0.35310
C39 C 0.7485(3) -0.00327(19) 0.3443(2)
H33 H 0.72060 -0.01790 0.37700
C40 C 0.7340(2) 0.05169(17) 0.30890(19)
N12 N 0.77109(17) 0.07487(15) 0.26331(16)
C41 C 0.6733(2) 0.08573(17) 0.32397(18)
O9 O 0.6395(2) 0.06911(17) 0.36884(15)
N13 N 0.65908(16) 0.13515(14) 0.28417(14)
H34 H 0.68680 0.14390 0.25390
C42 C 0.60538(19) 0.17230(17) 0.28725(17)
N14 N 0.60026(14) 0.21414(13) 0.23703(13)
C43 C 0.54940(18) 0.25403(18) 0.23166(17)
C44 C 0.5018(2) 0.2538(2) 0.2785(2)
H35 H 0.46620 0.28180 0.27550
C45 C 0.5077(2) 0.2125(3) 0.3283(2)
H36 H 0.47600 0.21240 0.36070
C46 C 0.5586(2) 0.1706(2) 0.3332(2)
H37 H 0.56120 0.14120 0.36760
O10 O 0.64508(13) 0.21440(12) 0.19181(11)
N15 N 0.55123(15) 0.29106(15) 0.17769(14)
H38 H 0.58750 0.29170 0.15620
C47 C 0.50000(18) 0.3277(2) 0.15428(19)
O11 O 0.45055(16) 0.3349(2) 0.1792(2)
O12 O 0.51702(13) 0.35158(13) 0.09796(12)
C48 C 0.46831(19) 0.38749(18) 0.05831(19)
C49 C 0.5090(3) 0.4058(3) 0.0001(2)
H39 H 0.51940 0.36490 -0.02510
H40 H 0.55070 0.43200 0.01780
H41 H 0.48290 0.43220 -0.02940
C50 C 0.4536(3) 0.4494(3) 0.0963(2)
H42 H 0.49540 0.47660 0.11110
H43 H 0.43040 0.43820 0.13530
H44 H 0.42510 0.47470 0.06770
C51 C 0.4115(3) 0.3390(3) 0.0332(4)
H45 H 0.42800 0.29940 0.01090
H46 H 0.38180 0.35940 0.00130
H47 H 0.38670 0.32590 0.07070
O13 O 0.74990(12) 0.31580(13) 0.18418(13)
H48 H 0.7147(16) 0.285(2) 0.193(2)
H49 H 0.7868(15) 0.309(2) 0.214(2)
Cl1 Cl 1.0994(6) 0.0993(6) 0.1907(6)
C52 C 1.1515(8) 0.1515(8) 0.1515(8)
H50 H 1.18270 0.18270 0.18270
Cl2 Cl 0.3967(7) 0.3038(6) 0.3983(7)
C53 C 0.3427(8) 0.3427(8) 0.3427(8)
H51 H 0.31140 0.31140 0.31140
Cl1B Cl 1.0993(6) 0.1907(6) 0.0994(6)
Cl1A Cl 1.1907(6) 0.0994(6) 0.0993(6)
Cl2B Cl 0.3038(7) 0.3983(6) 0.3967(7)
Cl2A Cl 0.3983(7) 0.3967(6) 0.3038(7)
#END
