
###########################################################################
#
#                 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_NELYEJ
_audit_creation_date 2006-11-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NELYEJ
_database_code_depnum_ccdc_archive 'CCDC 299505'
_chemical_formula_sum 'C95 H83 Cl3 N22 O21'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 26.0433(12)
_cell_length_b 14.5247(3)
_cell_length_c 26.658(1)
_cell_angle_alpha 90
_cell_angle_beta 115.935(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
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 0.5303(7) 0.5111(11) 0.2094(4)
H1 H 0.49820 0.54810 0.20390
C2 C 0.5829(8) 0.5543(10) 0.2228(5)
H2 H 0.58670 0.61940 0.22630
C3 C 0.6283(6) 0.4999(17) 0.2307(4)
H3 H 0.66450 0.52790 0.24090
C4 C 0.6236(8) 0.4024(13) 0.2242(4)
H4 H 0.65570 0.36590 0.22920
C5 C 0.5686(8) 0.3608(10) 0.2099(4)
H5 H 0.56380 0.29610 0.20480
C6 C 0.5234(5) 0.4156(11) 0.2039(4)
C7 C 0.4691(5) 0.3657(8) 0.1909(4)
H6 H 0.43680 0.40950 0.17550
H7 H 0.46320 0.31830 0.16220
O1 O 0.4700(3) 0.3214(6) 0.2410(3)
C8 C 0.4831(4) 0.2322(11) 0.2458(5)
O2 O 0.4927(3) 0.1824(5) 0.2149(3)
N1 N 0.4875(3) 0.1964(7) 0.2970(4)
H8 H 0.48400 0.23750 0.31950
C9 C 0.4963(4) 0.1080(8) 0.3171(6)
N2 N 0.5171(3) 0.1069(7) 0.3741(4)
C10 C 0.5231(4) 0.0205(13) 0.3934(6)
C11 C 0.5095(4) -0.0607(10) 0.3622(6)
H9 H 0.51550 -0.11880 0.38030
C12 C 0.4884(4) -0.0558(9) 0.3074(7)
H10 H 0.47900 -0.11060 0.28580
C13 C 0.4797(4) 0.0309(11) 0.2807(5)
H11 H 0.46390 0.03710 0.24130
N3 N 0.5468(3) 0.0170(6) 0.4514(5)
H12 H 0.55980 0.06980 0.46840
C14 C 0.5527(5) -0.0531(11) 0.4842(7)
O3 O 0.5397(3) -0.1339(7) 0.4717(4)
C15 C 0.5807(6) -0.0333(13) 0.5456(9)
N4 N 0.6014(4) 0.0505(11) 0.5581(5)
C16 C 0.6255(7) 0.0718(13) 0.6139(10)
C17 C 0.6308(7) 0.0156(15) 0.6576(7)
H13 H 0.64590 0.03840 0.69470
C18 C 0.6139(9) -0.0717(18) 0.6462(11)
H14 H 0.62040 -0.11480 0.67520
C19 C 0.5852(5) -0.0988(10) 0.5875(8)
H15 H 0.56980 -0.15890 0.57730
C20 C 0.6454(6) 0.1630(17) 0.6282(6)
O4 O 0.6579(4) 0.2060(7) 0.6745(4)
N5 N 0.6587(4) 0.2185(9) 0.5906(4)
H16 H 0.65030 0.19140 0.55840
C21 C 0.6823(5) 0.3068(13) 0.5945(5)
C22 C 0.6968(4) 0.3247(7) 0.5546(4)
C23 C 0.7188(5) 0.4020(11) 0.5554(4)
C24 C 0.7291(4) 0.4728(9) 0.5951(6)
H17 H 0.74670 0.52930 0.59350
C25 C 0.7118(6) 0.4545(12) 0.6363(6)
H18 H 0.71480 0.50040 0.66290
C26 C 0.6902(6) 0.3696(13) 0.6384(5)
H19 H 0.68090 0.35310 0.66800
N6 N 0.7369(3) 0.4253(7) 0.5136(3)
H20 H 0.74440 0.37710 0.49790
C27 C 0.7448(5) 0.5075(13) 0.4932(5)
O5 O 0.7420(4) 0.5791(6) 0.5132(4)
C28 C 0.7552(5) 0.4979(12) 0.4440(6)
N7 N 0.7563(3) 0.4156(9) 0.4231(4)
C29 C 0.7640(4) 0.4085(12) 0.3766(6)
C30 C 0.7717(5) 0.4896(14) 0.3493(5)
H21 H 0.77690 0.48430 0.31630
C31 C 0.7713(6) 0.5725(15) 0.3712(7)
H22 H 0.77690 0.62650 0.35420
C32 C 0.7625(5) 0.5791(10) 0.4194(7)
H23 H 0.76160 0.63740 0.43510
C33 C 0.7636(4) 0.3166(12) 0.3512(6)
O6 O 0.7633(3) 0.3099(6) 0.3052(3)
N8 N 0.7664(3) 0.2473(10) 0.3848(4)
H24 H 0.76750 0.26240 0.41720
C34 C 0.7678(4) 0.1557(14) 0.3749(5)
N9 N 0.7804(4) 0.1049(8) 0.4215(5)
C35 C 0.7822(4) 0.0172(14) 0.4159(4)
C36 C 0.7744(4) -0.0371(9) 0.3669(5)
H25 H 0.77730 -0.10220 0.36630
C37 C 0.7622(5) 0.0205(12) 0.3212(5)
H26 H 0.75480 -0.00710 0.28640
C38 C 0.7602(4) 0.1136(12) 0.3236(5)
H27 H 0.75390 0.15010 0.29190
N10 N 0.7958(3) -0.0387(8) 0.4638(4)
H28 H 0.80160 -0.00690 0.49380
C39 C 0.8019(4) -0.1310(12) 0.4730(5)
O7 O 0.7968(3) -0.1926(6) 0.4410(3)
O8 O 0.8169(3) -0.1479(5) 0.5284(3)
C40 C 0.8281(4) -0.2397(9) 0.5487(4)
H29 H 0.85650 -0.26760 0.53800
H30 H 0.79250 -0.27620 0.53110
C41 C 0.8500(4) -0.2439(10) 0.6102(5)
C42 C 0.8699(4) -0.1628(8) 0.6420(5)
H31 H 0.87000 -0.10600 0.62440
C43 C 0.8896(4) -0.1674(8) 0.7001(5)
H32 H 0.90230 -0.11370 0.72250
C44 C 0.8902(4) -0.2511(11) 0.7235(5)
H33 H 0.90550 -0.25590 0.76290
C45 C 0.8689(5) -0.3297(9) 0.6911(7)
H34 H 0.86720 -0.38670 0.70790
C46 C 0.8507(4) -0.3232(9) 0.6359(5)
H35 H 0.83790 -0.37740 0.61390
C47 C 1.0456(6) -0.2789(9) 0.7434(7)
H36 H 1.00610 -0.27660 0.73470
C48 C 1.0863(9) -0.2647(9) 0.7984(8)
H37 H 1.07500 -0.25380 0.82730
C49 C 1.1456(7) -0.2668(8) 0.8101(4)
H38 H 1.17460 -0.25580 0.84660
C50 C 1.1591(5) -0.2858(7) 0.7658(5)
H39 H 1.19790 -0.28910 0.77230
C51 C 1.1163(6) -0.2998(7) 0.7125(4)
H40 H 1.12580 -0.31220 0.68260
C52 C 1.0617(6) -0.2958(8) 0.7033(5)
C53 C 1.0140(5) -0.3020(8) 0.6453(5)
H41 H 1.02780 -0.33070 0.61970
H42 H 0.98220 -0.33950 0.64520
O9 O 0.9946(3) -0.2062(5) 0.6273(4)
C54 C 0.9713(4) -0.1955(10) 0.5724(6)
O10 O 0.9605(3) -0.2488(5) 0.5363(3)
N11 N 0.9576(3) -0.1011(7) 0.5645(3)
H43 H 0.96010 -0.07060 0.59400
C55 C 0.9404(4) -0.0501(9) 0.5150(4)
N12 N 0.9339(3) 0.0378(7) 0.5219(3)
O11 O 0.9408(2) 0.0707(4) 0.5713(3)
C56 C 0.9196(3) 0.1016(8) 0.4787(4)
C57 C 0.9136(3) 0.0697(9) 0.4273(4)
H44 H 0.90420 0.11040 0.39660
C58 C 0.9216(4) -0.0217(10) 0.4222(4)
H45 H 0.91810 -0.04320 0.38710
C59 C 0.9346(4) -0.0860(7) 0.4646(5)
H46 H 0.93920 -0.14960 0.45940
N13 N 0.9154(3) 0.1883(7) 0.4948(3)
H47 H 0.91850 0.19520 0.52880
C60 C 0.9072(3) 0.2648(9) 0.4644(4)
O12 O 0.9045(2) 0.2731(4) 0.4177(3)
C61 C 0.9033(4) 0.3519(9) 0.4947(4)
N14 N 0.8916(3) 0.3382(6) 0.5385(3)
C62 C 0.8879(4) 0.4087(9) 0.5675(4)
C63 C 0.8980(4) 0.4976(10) 0.5547(5)
H48 H 0.89700 0.54750 0.57730
C64 C 0.9097(5) 0.5145(8) 0.5093(5)
H49 H 0.91670 0.57500 0.50010
C65 C 0.9105(4) 0.4398(10) 0.4784(4)
H50 H 0.91600 0.44810 0.44570
C66 C 0.8739(4) 0.3990(9) 0.6159(4)
O13 O 0.8810(3) 0.4579(5) 0.6501(3)
N15 N 0.8522(3) 0.3134(6) 0.6157(3)
H51 H 0.84720 0.27860 0.58690
C67 C 0.8366(4) 0.273(1) 0.6548(4)
N16 N 0.8187(3) 0.1871(7) 0.6441(3)
C68 C 0.8046(4) 0.1401(8) 0.6786(4)
C69 C 0.8093(5) 0.1809(11) 0.7287(4)
H52 H 0.79930 0.14810 0.75400
C70 C 0.8290(6) 0.2707(11) 0.7390(5)
H53 H 0.83420 0.29820 0.77330
C71 C 0.8414(4) 0.3220(8) 0.7024(5)
H54 H 0.85220 0.38500 0.70850
N17 N 0.7838(3) 0.0521(7) 0.6621(3)
H55 H 0.77600 0.03960 0.62720
C72 C 0.7726(4) -0.0211(9) 0.6903(6)
O14 O 0.7819(3) -0.0158(6) 0.7383(3)
C73 C 0.7469(4) -0.0979(10) 0.6520(5)
N18 N 0.7277(3) -0.0830(6) 0.5970(4)
C74 C 0.7066(4) -0.1541(10) 0.5633(5)
C75 C 0.7063(4) -0.2422(9) 0.5832(7)
H56 H 0.69220 -0.29180 0.55750
C76 C 0.7254(5) -0.2589(11) 0.6381(7)
H57 H 0.72390 -0.31890 0.65160
C77 C 0.7471(5) -0.1858(11) 0.6737(5)
H58 H 0.76220 -0.19470 0.71290
C78 C 0.6854(4) -0.1313(11) 0.5029(5)
O15 O 0.6729(3) -0.1925(6) 0.4657(3)
N19 N 0.6821(3) -0.0418(8) 0.4922(3)
H59 H 0.69290 -0.00510 0.52130
C79 C 0.6641(4) -0.0001(10) 0.4423(5)
N20 N 0.6626(3) 0.0935(9) 0.4476(3)
O16 O 0.6759(2) 0.1344(4) 0.4979(2)
C80 C 0.6466(4) 0.1504(12) 0.4052(6)
C81 C 0.6320(4) 0.1180(13) 0.3500(5)
H60 H 0.62210 0.15900 0.31940
C82 C 0.6330(5) 0.0231(14) 0.3435(6)
H61 H 0.62150 -0.00230 0.30730
C83 C 0.6506(4) -0.0338(9) 0.3890(5)
H62 H 0.65370 -0.09800 0.38400
N21 N 0.6417(3) 0.2413(10) 0.4164(3)
H63 H 0.64830 0.25520 0.45080
C84 C 0.6284(5) 0.3090(15) 0.3809(7)
O17 O 0.6240(3) 0.3081(7) 0.3318(4)
O18 O 0.6161(3) 0.3885(9) 0.3988(4)
C85 C 0.6041(6) 0.4696(12) 0.3639(6)
H64 H 0.58850 0.45100 0.32430
H65 H 0.63980 0.50440 0.37340
C86 C 0.5623(9) 0.5290(12) 0.3724(6)
C87 C 0.5052(9) 0.5089(11) 0.3417(5)
H66 H 0.49410 0.45630 0.31820
C88 C 0.4601(11) 0.5709(19) 0.3456(9)
H67 H 0.42010 0.56030 0.32780
C89 C 0.4879(10) 0.648(2) 0.3806(11)
H68 H 0.46380 0.69540 0.38300
C90 C 0.5466(14) 0.6610(12) 0.4115(7)
H69 H 0.56110 0.71080 0.43690
C91 C 0.5832(9) 0.5987(17) 0.4038(7)
H70 H 0.62340 0.60800 0.42190
O19 O 0.7751(2) 0.2244(4) 0.5062(2)
O20 O 0.8360(3) 0.0545(4) 0.5714(2)
O21 O 0.4353(7) 0.3062(13) 0.3557(6)
C92 C 0.4753(12) 0.3097(10) 0.3898(14)
H71 H 0.50720 0.28300 0.38710
N22 N 0.4834(9) 0.3556(12) 0.4427(8)
C93 C 0.4353(9) 0.3845(17) 0.4375(10)
H72 H 0.40550 0.36660 0.40090
H73 H 0.43630 0.45170 0.44090
H74 H 0.42690 0.35740 0.46680
C94 C 0.5341(10) 0.369(2) 0.4894(11)
H75 H 0.56530 0.34050 0.48400
H76 H 0.53160 0.34150 0.52180
H77 H 0.54130 0.43540 0.49570
C95 C 0.5819(5) 0.1301(7) 0.1514(5)
H78 H 0.55420 0.15880 0.16350
Cl1 Cl 0.5556(2) 0.1627(4) 0.0928(2)
Cl2 Cl 0.6393(3) 0.1572(5) 0.2047(2)
Cl3 Cl 0.5701(4) 0.0158(5) 0.1623(4)
#END
