
###########################################################################
#
#                 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  2010  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_BIDMAD
_audit_creation_date 2005-01-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BIDMAD
_database_code_depnum_ccdc_archive 'CCDC 244303'
_chemical_formula_sum 'C80 H121 N3 O7.5 U1'
_chemical_formula_moiety
;
C70 H96 N3 O5 U1,2.5(C4 H10 O1)
;
_journal_coden_Cambridge 38
_journal_volume 305
_journal_year 2004
_journal_page_first 1757
_journal_name_full 'Science '
loop_
_publ_author_name
"I.Castro-Rodriguez"
"H.Nakai"
"L.N.Zakharov"
"A.L.Rheingold"
"K.Meyer"
_chemical_name_systematic
;
(1,4,7-tris(3-(Adamantyl)-5-t-butyl-2-oxybenzyl)-1,4,7-triazacyclononane)-(car
bon dioxide-O)-uranium(iv) diethyl ether solvate
;
_cell_volume   7510.949
_exptl_crystal_colour 'pale green'
_exptl_crystal_density_diffrn 1.311
_exptl_crystal_description 'rectangular plate'
_exptl_crystal_preparation 'dichloromethane/diethyl ether'
_diffrn_ambient_temperature 100
_refine_special_details
;
One solvent molecule is disordered by symmetry and has been removed using 
SQUEEZE/PLATON.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0326
_refine_ls_wR_factor_gt 0.0326
_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 16.0494(12)
_cell_length_b 21.0575(16)
_cell_length_c 22.2629(17)
_cell_angle_alpha 90
_cell_angle_beta 93.372(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
U 1.65
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
U1 U 0.22209(1) 0.55125(0) 0.24526(0)
O1 O 0.25460(13) 0.53617(10) 0.15458(9)
O2 O 0.08941(12) 0.56594(9) 0.2506(1)
O3 O 0.32418(12) 0.58448(10) 0.30556(9)
O4 O 0.21962(16) 0.65921(14) 0.21832(12)
O5 O 0.2367(2) 0.76564(14) 0.18259(15)
N1 N 0.32157(15) 0.44832(11) 0.24232(11)
N2 N 0.14172(15) 0.43815(11) 0.23187(11)
N3 N 0.22493(15) 0.48356(11) 0.34346(11)
C1 C 0.28088(18) 0.38735(13) 0.22336(13)
H1 H 0.27820 0.35930 0.25890
H2 H 0.31540 0.36590 0.19400
C2 C 0.19336(18) 0.39690(14) 0.19508(13)
H3 H 0.19700 0.41610 0.15470
H4 H 0.16580 0.35500 0.18980
C3 C 0.12539(19) 0.40757(14) 0.29079(13)
H5 H 0.16140 0.36960 0.29640
H6 H 0.06650 0.39330 0.28980
C4 C 0.14189(19) 0.45201(14) 0.34358(14)
H7 H 0.09780 0.48500 0.34270
H8 H 0.13860 0.42770 0.38140
C5 C 0.29462(19) 0.43644(14) 0.35169(13)
H9 H 0.27100 0.39300 0.34960
H10 H 0.32250 0.44210 0.39220
C6 C 0.35949(19) 0.44281(14) 0.30469(13)
H11 H 0.39410 0.48090 0.31400
H12 H 0.39670 0.40530 0.30710
C7 C 0.38888(18) 0.46434(14) 0.20125(13)
H13 H 0.43470 0.43320 0.20800
H14 H 0.41150 0.50670 0.21260
C8 C 0.36311(18) 0.46522(14) 0.13481(13)
C9 C 0.29783(18) 0.50519(14) 0.11357(12)
C10 C 0.27938(18) 0.51278(14) 0.05135(13)
C11 C 0.32572(19) 0.47647(14) 0.01272(13)
H15 H 0.31340 0.48050 -0.02940
C12 C 0.3890(2) 0.43467(14) 0.03241(14)
C13 C 0.40725(18) 0.43024(14) 0.09418(13)
H16 H 0.45070 0.40280 0.10890
C14 C 0.2126(2) 0.55992(15) 0.02749(14)
C15 C 0.1646(2) 0.67447(17) 0.03085(16)
H17 H 0.17840 0.71750 0.04770
C16 C 0.1378(3) 0.61222(19) -0.06318(16)
H18 H 0.13490 0.61410 -0.10810
C17 C 0.0583(2) 0.58754(19) 0.02670(16)
H19 H 0.00320 0.57380 0.04090
C18 C 0.2333(2) 0.62759(15) 0.05157(14)
H20 H 0.23880 0.62670 0.09610
H21 H 0.28720 0.64170 0.03670
C19 C 0.2062(2) 0.56416(17) -0.04150(15)
H22 H 0.19270 0.52180 -0.05860
H23 H 0.26060 0.57760 -0.05600
C20 C 0.1603(3) 0.6778(2) -0.03786(18)
H24 H 0.11760 0.70910 -0.05210
H25 H 0.21490 0.69150 -0.05190
C21 C 0.1261(2) 0.53970(16) 0.04772(15)
H26 H 0.11180 0.49730 0.03090
H27 H 0.12820 0.53650 0.09210
C22 C 0.0810(2) 0.65293(19) 0.05249(17)
H28 H 0.03720 0.68390 0.03950
H29 H 0.08410 0.65100 0.09700
C23 C 0.0536(2) 0.5907(2) -0.04220(18)
H30 H 0.03940 0.54830 -0.05920
H31 H 0.00960 0.62090 -0.05640
C24 C 0.4376(2) 0.39434(16) -0.01139(15)
C25 C 0.5323(2) 0.39845(19) 0.00481(18)
H32 H 0.56180 0.36860 -0.02020
H33 H 0.54340 0.38760 0.04730
H34 H 0.55180 0.44170 -0.00240
C26 C 0.4243(3) 0.4164(2) -0.07567(17)
H35 H 0.45540 0.38880 -0.10180
H36 H 0.44420 0.46020 -0.07900
H37 H 0.36470 0.41460 -0.08800
C27 C 0.4101(2) 0.32521(17) -0.00565(18)
H38 H 0.35140 0.32110 -0.01990
H39 H 0.41680 0.31210 0.03660
H40 H 0.44460 0.29810 -0.03000
C28 C 0.06193(18) 0.44842(14) 0.19518(14)
H41 H 0.03970 0.40640 0.18240
H42 H 0.07490 0.47180 0.15830
C29 C -0.00598(17) 0.48384(13) 0.22487(13)
C30 C 0.00935(18) 0.54499(13) 0.24717(13)
C31 C -0.05778(18) 0.58265(14) 0.26526(13)
C32 C -0.13663(19) 0.55476(14) 0.26239(14)
H43 H -0.18240 0.57980 0.27370
C33 C -0.15265(18) 0.49239(14) 0.24393(13)
C34 C -0.08596(19) 0.45806(14) 0.22435(14)
H44 H -0.09490 0.41590 0.21020
C35 C -0.04474(18) 0.65094(14) 0.28679(15)
C36 C 0.0172(2) 0.75878(16) 0.2646(2)
H45 H 0.04770 0.78380 0.23460
C37 C -0.1122(2) 0.75307(18) 0.3201(2)
H46 H -0.16690 0.77400 0.32660
C38 C 0.0242(2) 0.71813(19) 0.3704(2)
H47 H 0.05870 0.71670 0.40930
C39 C 0.0006(2) 0.69074(15) 0.24035(16)
H48 H -0.03410 0.69280 0.20210
H49 H 0.05420 0.67020 0.23210
C40 C -0.1280(2) 0.68481(16) 0.29746(19)
H50 H -0.16320 0.68590 0.25940
H51 H -0.15850 0.66080 0.32750
C41 C -0.0665(2) 0.79086(18) 0.2749(3)
H52 H -0.05680 0.83460 0.28990
H53 H -0.10060 0.79330 0.23640
C42 C 0.0082(2) 0.65064(17) 0.34726(15)
H54 H -0.02130 0.62620 0.37750
H55 H 0.06230 0.62940 0.34160
C43 C 0.0701(2) 0.75516(17) 0.3240(2)
H56 H 0.12390 0.73410 0.31730
H57 H 0.08210 0.79860 0.33920
C44 C -0.0602(2) 0.7501(2) 0.3802(2)
H58 H -0.09060 0.72550 0.40990
H59 H -0.05080 0.79350 0.39610
C45 C -0.2421(2) 0.46567(16) 0.24280(16)
C46 C -0.2446(3) 0.39520(19) 0.2301(3)
H60 H -0.22150 0.38690 0.19110
H61 H -0.30240 0.38020 0.22930
H62 H -0.21130 0.37270 0.26170
C47 C -0.2953(2) 0.5001(2) 0.19339(17)
H63 H -0.27360 0.49090 0.15410
H64 H -0.29310 0.54600 0.20070
H65 H -0.35320 0.48550 0.19380
C48 C -0.2800(2) 0.4785(2) 0.30324(18)
H66 H -0.33710 0.46170 0.30210
H67 H -0.28110 0.52430 0.31070
H68 H -0.24620 0.45750 0.33550
C49 C 0.22749(19) 0.53194(15) 0.39292(13)
H69 H 0.20850 0.51130 0.42970
H70 H 0.18680 0.56580 0.38150
C50 C 0.31086(19) 0.56269(14) 0.40834(13)
C51 C 0.35574(18) 0.59059(14) 0.36315(12)
C52 C 0.43038(18) 0.62400(14) 0.37802(13)
C53 C 0.45567(19) 0.62793(15) 0.43914(13)
H71 H 0.50580 0.65020 0.45000
C54 C 0.4120(2) 0.60130(15) 0.48505(13)
C55 C 0.3397(2) 0.56788(15) 0.46816(13)
H72 H 0.30920 0.54810 0.49830
C56 C 0.47997(17) 0.65655(14) 0.33026(12)
C57 C 0.6058(2) 0.72416(17) 0.30793(16)
H73 H 0.65570 0.74650 0.32670
C58 C 0.4722(2) 0.73833(15) 0.24640(15)
H74 H 0.43510 0.76980 0.22440
C59 C 0.55734(19) 0.63963(15) 0.23586(14)
H75 H 0.57540 0.60690 0.20680
C60 C 0.5577(2) 0.69182(17) 0.35745(15)
H76 H 0.54010 0.72430 0.38630
H77 H 0.59480 0.66130 0.37970
C61 C 0.42472(19) 0.70679(14) 0.29608(14)
H78 H 0.37370 0.68610 0.27810
H79 H 0.40740 0.73950 0.32470
C62 C 0.51000(19) 0.60746(14) 0.28491(13)
H80 H 0.54680 0.57610 0.30630
H81 H 0.46130 0.58440 0.26630
C63 C 0.5491(2) 0.77218(16) 0.27454(17)
H82 H 0.57970 0.79320 0.24270
H83 H 0.53170 0.80520 0.30290
C64 C 0.4999(2) 0.68791(15) 0.20240(14)
H84 H 0.52990 0.70840 0.17000
H85 H 0.45040 0.66590 0.18380
C65 C 0.6342(2) 0.67382(17) 0.26393(16)
H86 H 0.66530 0.69420 0.23200
H87 H 0.67160 0.64290 0.28550
C66 C 0.4401(2) 0.60878(16) 0.55198(14)
C67 C 0.4584(3) 0.54275(16) 0.57940(15)
H88 H 0.47380 0.54720 0.62250
H89 H 0.50460 0.52300 0.55930
H90 H 0.40860 0.51600 0.57390
C68 C 0.3698(3) 0.6402(2) 0.58500(16)
H91 H 0.38780 0.64610 0.62750
H92 H 0.32010 0.61310 0.58200
H93 H 0.35640 0.68160 0.56670
C69 C 0.5186(3) 0.6494(2) 0.56101(16)
H94 H 0.50800 0.69160 0.54360
H95 H 0.56450 0.62910 0.54110
H96 H 0.53360 0.65360 0.60410
C70 C 0.22805(16) 0.70927(13) 0.20245(11)
O6 O 0.19403(16) 0.29598(12) -0.01086(12)
C71 C 0.2329(3) 0.2400(2) 0.0775(2)
H97 H 0.23650 0.24240 0.12150
H98 H 0.28870 0.23280 0.06320
H99 H 0.19610 0.20470 0.06450
C72 C 0.1990(3) 0.2997(2) 0.05246(18)
H100 H 0.14270 0.30730 0.06710
H101 H 0.23550 0.33550 0.06580
C73 C 0.1659(3) 0.3530(2) -0.0382(3)
H102 H 0.20330 0.38840 -0.02530
H103 H 0.10890 0.36300 -0.02630
C74 C 0.1657(6) 0.3447(3) -0.1049(3)
H104 H 0.14620 0.38390 -0.12480
H105 H 0.12840 0.30960 -0.11730
H106 H 0.22240 0.33510 -0.11620
O7 O 0.1746(3) 0.3524(2) 0.48525(18)
C75 C 0.0903(6) 0.2888(4) 0.4229(3)
H107 H 0.08490 0.24470 0.40910
H108 H 0.09860 0.31660 0.38850
H109 H 0.03950 0.30140 0.44210
C76 C 0.1550(7) 0.2937(4) 0.4621(4)
H110 H 0.20460 0.27740 0.44270
H111 H 0.14510 0.26500 0.49630
C77 C 0.2391(6) 0.3648(6) 0.5320(4)
H112 H 0.23220 0.33530 0.56590
H113 H 0.29430 0.35660 0.51600
C78 C 0.2371(13) 0.4240(5) 0.5521(5)
H114 H 0.27920 0.42930 0.58540
H115 H 0.18170 0.43310 0.56620
H116 H 0.24890 0.45330 0.51950
#END
