#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1100269.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100269
_chemical_formula_sum 'C54 H82 N9 O6.5'
_chemical_formula_moiety
;
C54 H81 N9 O6,0.5(H2 O1)
;
_journal_year 2002
_journal_page_first 782
_journal_name_full 'Chem.Commun.'
loop_
_publ_author_name
"R.W.Hoffmann"
"F.Hettche"
"K.Harms"
_chemical_name_systematic
;
1,3,5-tris(4-Methyl-5-(3-(4-butylphenyl)ureido)pent-2-yl)-perhydro-1,3,5-triaz
in-2,4,6-trione hemihydrate
;
_cell_volume   2782.670
_exptl_crystal_density_diffrn 1.147
_diffrn_ambient_temperature 193
_refine_ls_R_factor_gt 5.75
_refine_ls_wR_factor_gt 5.75
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 9.3553(8)
_cell_length_b 15.9882(15)
_cell_length_c 19.585(2)
_cell_angle_alpha 103.119(12)
_cell_angle_beta 90.298(12)
_cell_angle_gamma 102.334(10)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
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 -0.1406(8) -0.6434(5) 0.3222(4)
C2 C -0.1615(8) -0.6998(6) 0.4270(4)
C3 C -0.3436(8) -0.6230(5) 0.3990(4)
C4 C -0.3159(8) -0.5565(5) 0.2944(4)
H1 H -0.24790 -0.55490 0.25520
C5 C -0.4723(8) -0.5966(5) 0.2624(4)
H2 H -0.54070 -0.59620 0.30080
H3 H -0.49860 -0.55920 0.23260
C6 C -0.4929(8) -0.6898(5) 0.2187(3)
H4 H -0.43710 -0.72190 0.24360
C7 C -0.6523(8) -0.7343(5) 0.2149(4)
H5 H -0.68610 -0.72570 0.26330
H6 H -0.70770 -0.70390 0.18890
C8 C -0.6677(8) -0.8874(6) 0.2171(4)
C9 C -0.6903(10) -1.0452(6) 0.2025(5)
C10 C -0.6491(10) -1.0450(7) 0.2700(5)
H7 H -0.64260 -0.99320 0.30610
C11 C -0.6171(16) -1.1189(8) 0.2860(7)
H8 H -0.59000 -1.11710 0.33320
C12 C -0.623(2) -1.1951(10) 0.2353(9)
C13 C -0.6608(19) -1.1941(8) 0.1654(7)
H9 H -0.65850 -1.24460 0.12920
C14 C -0.7015(12) -1.1216(6) 0.1469(6)
H10 H -0.73410 -1.12370 0.10040
C15 C -0.537(3) -1.2788(10) 0.2398(12)
H11 H -0.52940 -1.31700 0.19310
H12 H -0.43960 -1.25720 0.26500
C16 C -0.626(3) -1.313(2) 0.273(2)
H13 H -0.62060 -1.37490 0.25430
H14 H -0.57050 -1.29590 0.31900
C17 C -0.745(3) -1.3243(13) 0.293(2)
H15 H -0.75240 -1.26190 0.30700
H16 H -0.72300 -1.33910 0.33730
C18 C -0.873(3) -1.357(2) 0.2864(16)
H17 H -0.92470 -1.32070 0.32030
H18 H -0.88880 -1.41610 0.29500
H19 H -0.91010 -1.36070 0.23860
C19 C -0.3011(10) -0.4597(5) 0.3392(4)
H20 H -0.20160 -0.43730 0.36090
H21 H -0.37180 -0.45950 0.37590
H22 H -0.32060 -0.42220 0.30870
C20 C -0.4380(9) -0.6956(5) 0.1469(4)
H23 H -0.33180 -0.67230 0.15040
H24 H -0.48600 -0.66110 0.12250
H25 H -0.46010 -0.75720 0.12070
C21 C 0.0624(7) -0.6987(5) 0.3619(4)
H26 H 0.10360 -0.67550 0.32120
C22 C 0.1585(7) -0.6479(5) 0.4265(4)
H27 H 0.26110 -0.65150 0.41700
H28 H 0.12980 -0.67720 0.46540
C23 C 0.1534(8) -0.5497(5) 0.4517(4)
H29 H 0.04810 -0.54610 0.45420
C24 C 0.2253(7) -0.5108(5) 0.5231(4)
H30 H 0.18420 -0.54840 0.55520
H31 H 0.33160 -0.50930 0.52120
C25 C 0.3093(9) -0.3519(6) 0.5556(4)
C26 C 0.3571(8) -0.1891(5) 0.5639(4)
C27 C 0.4847(8) -0.1617(5) 0.6063(4)
H32 H 0.51410 -0.19950 0.63200
C28 C 0.5675(8) -0.0794(6) 0.6104(4)
H33 H 0.65560 -0.06010 0.63940
C29 C 0.5258(9) -0.0224(6) 0.5731(5)
C30 C 0.3964(9) -0.0523(6) 0.5301(4)
H34 H 0.36520 -0.01490 0.50450
C31 C 0.3139(9) -0.1371(5) 0.5252(4)
H35 H 0.22780 -0.15860 0.49490
C32 C 0.6234(11) 0.0751(6) 0.5793(6)
H36 H 0.59310 0.10100 0.54180
H37 H 0.72860 0.07410 0.57590
C33 C 0.5933(18) 0.1305(8) 0.6558(7)
H38 H 0.48600 0.11600 0.66050
H39 H 0.63790 0.10650 0.69090
C34 C 0.631(2) 0.2079(9) 0.6735(8)
H40 H 0.57570 0.23220 0.64240
H41 H 0.73540 0.22310 0.66260
C35 C 0.6201(14) 0.2575(8) 0.7461(6)
H42 H 0.65890 0.32040 0.74970
H43 H 0.67680 0.23710 0.77860
H44 H 0.51710 0.24790 0.75790
C36 C 0.0552(8) -0.7990(4) 0.3443(4)
H45 H -0.01310 -0.82790 0.30350
H46 H 0.02120 -0.82300 0.38470
H47 H 0.15290 -0.80970 0.33360
C37 C 0.2216(10) -0.4988(6) 0.3972(4)
H48 H 0.16700 -0.52420 0.35170
H49 H 0.32410 -0.50330 0.39230
H50 H 0.21700 -0.43680 0.41290
C38 C -0.3656(8) -0.6829(5) 0.5038(4)
H51 H -0.30950 -0.71720 0.52640
C39 C -0.3632(8) -0.5992(5) 0.5562(4)
H52 H -0.41100 -0.61350 0.59840
H53 H -0.42270 -0.56520 0.53630
C40 C -0.2104(7) -0.5402(5) 0.5793(3)
H54 H -0.15790 -0.53340 0.53580
C41 C -0.2155(8) -0.4471(5) 0.6221(3)
H55 H -0.27660 -0.45260 0.66270
H56 H -0.11510 -0.41560 0.64080
C42 C -0.1899(8) -0.3458(5) 0.5428(4)
C43 C -0.2030(9) -0.2389(6) 0.4711(4)
C44 C -0.0713(9) -0.2356(7) 0.4425(4)
H57 H -0.01170 -0.27460 0.44930
C45 C -0.0236(11) -0.1717(8) 0.4019(6)
H58 H 0.06990 -0.16750 0.38260
C46 C -0.1145(16) -0.1139(7) 0.3895(6)
C47 C -0.2400(17) -0.1261(8) 0.4149(7)
H59 H -0.30520 -0.09160 0.40530
C48 C -0.2875(11) -0.1844(7) 0.4545(5)
H60 H -0.38290 -0.18820 0.47160
C49 C -0.0520(16) -0.0521(8) 0.3456(6)
H61 H -0.08690 0.00300 0.36150
H62 H 0.05600 -0.03730 0.35320
C50 C -0.089(2) -0.0856(9) 0.2719(7)
H63 H -0.18880 -0.07620 0.26470
H64 H -0.02310 -0.04490 0.24860
C51 C -0.091(2) -0.1667(10) 0.2330(7)
H65 H -0.16510 -0.20720 0.25290
H66 H 0.00520 -0.17890 0.24380
C52 C -0.1161(16) -0.1970(9) 0.1569(6)
H67 H -0.11310 -0.25940 0.14260
H68 H -0.03980 -0.16260 0.13400
H69 H -0.21230 -0.18920 0.14300
C53 C -0.5194(8) -0.7401(5) 0.4849(4)
H70 H -0.51440 -0.79420 0.45040
H71 H -0.58020 -0.70770 0.46480
H72 H -0.56270 -0.75500 0.52720
C54 C -0.1201(8) -0.5809(5) 0.6217(4)
H73 H -0.02200 -0.54280 0.63310
H74 H -0.11210 -0.63890 0.59420
H75 H -0.16800 -0.58720 0.66520
C55 C -0.7913(8) -0.9033(5) -0.1261(4)
C56 C -0.8192(8) -0.9647(5) -0.0225(4)
C57 C -1.0350(8) -0.9790(5) -0.0985(3)
C58 C -1.0073(7) -0.9199(4) -0.2042(3)
H76 H -0.92250 -0.89130 -0.22800
C59 C -1.0795(7) -1.0045(4) -0.2561(3)
H77 H -1.10850 -0.98950 -0.29980
H78 H -1.17040 -1.03150 -0.23640
C60 C -0.9852(7) -1.0744(4) -0.2757(3)
H79 H -0.94410 -1.08200 -0.23080
C61 C -1.0810(8) -1.1654(5) -0.3146(3)
H80 H -1.14280 -1.15620 -0.35220
H81 H -1.01520 -1.20310 -0.33730
C62 C -1.1182(9) -1.2583(5) -0.2324(4)
C63 C -1.1830(8) -1.3669(5) -0.1609(4)
C64 C -1.0652(8) -1.3412(5) -0.1135(4)
H82 H -1.00200 -1.28460 -0.10730
C65 C -1.0405(9) -1.4000(6) -0.0746(4)
H83 H -0.96010 -1.38300 -0.04080
C66 C -1.1335(11) -1.4852(7) -0.0846(5)
C67 C -1.2460(9) -1.5070(6) -0.1339(4)
H84 H -1.30730 -1.56430 -0.14190
C68 C -1.2762(9) -1.4501(6) -0.1730(4)
H85 H -1.35690 -1.46700 -0.20650
C69 C -1.1034(11) -1.5480(7) -0.0406(5)
H86 H -1.12330 -1.60850 -0.07060
H87 H -0.99840 -1.53160 -0.02480
C70 C -1.1910(13) -1.5477(7) 0.0209(5)
H88 H -1.16890 -1.59260 0.04420
H89 H -1.29570 -1.56650 0.00440
C71 C -1.171(2) -1.4633(10) 0.0744(7)
H90 H -1.06740 -1.43260 0.07450
H91 H -1.23050 -1.42730 0.05670
C72 C -1.199(3) -1.4596(11) 0.1361(7)
H92 H -1.17080 -1.39840 0.16310
H93 H -1.14520 -1.49580 0.15540
H94 H -1.30490 -1.48150 0.13900
C73 C -1.1042(8) -0.8544(5) -0.1863(4)
H95 H -1.05130 -0.80180 -0.15220
H96 H -1.19320 -0.88100 -0.16610
H97 H -1.13090 -0.83770 -0.22900
C74 C -0.8558(7) -1.0433(5) -0.3178(3)
H98 H -0.79620 -0.98740 -0.29070
H99 H -0.89230 -1.03510 -0.36220
H100 H -0.79580 -1.08760 -0.32730
C75 C -0.5722(7) -0.9142(5) -0.0583(3)
H101 H -0.55210 -0.93640 -0.01630
C76 C -0.5164(6) -0.9721(5) -0.1232(3)
H102 H -0.52290 -0.94600 -0.16410
H103 H -0.41190 -0.97080 -0.11370
C77 C -0.6000(7) -1.0663(5) -0.1421(3)
H104 H -0.70590 -1.06460 -0.14600
C78 C -0.5631(7) -1.1143(4) -0.2149(3)
H105 H -0.56660 -1.07660 -0.24830
H106 H -0.46180 -1.12290 -0.21210
C79 C -0.6252(9) -1.2780(5) -0.2479(4)
C80 C -0.7432(7) -1.4346(5) -0.2590(3)
C81 C -0.6384(8) -1.4738(5) -0.2926(4)
H107 H -0.55640 -1.44040 -0.31020
C82 C -0.6555(9) -1.5646(6) -0.3003(5)
H108 H -0.58190 -1.59170 -0.32310
C83 C -0.7718(10) -1.6172(6) -0.2770(5)
C84 C -0.8750(8) -1.5747(5) -0.2401(4)
H109 H -0.95500 -1.60700 -0.22050
C85 C -0.8569(7) -1.4837(5) -0.2328(4)
H110 H -0.92730 -1.45520 -0.20850
C86 C -0.7949(11) -1.7231(6) -0.2923(6)
H111 H -0.69990 -1.74000 -0.28820
H112 H -0.86130 -1.74690 -0.25870
C87 C -0.8663(12) -1.7600(6) -0.3716(6)
H113 H -0.96230 -1.74370 -0.37330
H114 H -0.80250 -1.72980 -0.40290
C88 C -0.8872(14) -1.8509(8) -0.3982(7)
H115 H -0.96270 -1.87940 -0.37050
H116 H -0.79480 -1.86740 -0.38760
C89 C -0.9289(13) -1.8912(9) -0.4712(6)
H117 H -0.93500 -1.95470 -0.47990
H118 H -0.85540 -1.86550 -0.50050
H119 H -1.02450 -1.88070 -0.48280
C90 C -0.4913(8) -0.8191(5) -0.0454(4)
H120 H -0.53810 -0.78300 -0.00880
H121 H -0.49400 -0.79870 -0.08890
H122 H -0.38920 -0.81370 -0.03000
C91 C -0.5874(9) -1.1194(5) -0.0895(4)
H123 H -0.64300 -1.18000 -0.10760
H124 H -0.62690 -1.09350 -0.04540
H125 H -0.48410 -1.11960 -0.08110
C92 C -1.0677(8) -1.0273(5) 0.0126(4)
H126 H -1.00710 -1.01810 0.05700
C93 C -1.1983(7) -0.9850(5) 0.0317(3)
H127 H -1.17620 -0.92520 0.02270
H128 H -1.28480 -1.02010 0.00100
C94 C -1.2345(7) -0.9787(5) 0.1064(3)
H129 H -1.24380 -1.03920 0.11420
C95 C -1.1269(8) -0.9199(5) 0.1615(4)
H130 H -1.16350 -0.92490 0.20810
H131 H -1.03350 -0.93980 0.15720
C96 C -0.9979(8) -0.7907(6) 0.1194(4)
C97 C -0.8760(9) -0.6541(6) 0.0865(4)
C98 C -0.7961(12) -0.5718(7) 0.1182(5)
H132 H -0.80590 -0.54940 0.16680
C99 C -0.7035(13) -0.5209(7) 0.0831(6)
H133 H -0.65530 -0.46250 0.10560
C100 C -0.6811(11) -0.5560(8) 0.0141(7)
C101 C -0.7599(11) -0.6383(7) -0.0192(5)
H134 H -0.74600 -0.66110 -0.06730
C102 C -0.8606(9) -0.6894(6) 0.0164(4)
H135 H -0.91580 -0.74600 -0.00680
C103 C -0.5868(13) -0.4972(8) -0.0234(7)
H136 H -0.55320 -0.53400 -0.06520
H137 H -0.49890 -0.46520 0.00760
C104 C -0.6556(12) -0.4294(9) -0.0475(7)
H138 H -0.73400 -0.46310 -0.08350
H139 H -0.70490 -0.40140 -0.00670
C105 C -0.5789(15) -0.3633(9) -0.0738(8)
H140 H -0.64640 -0.32820 -0.08580
H141 H -0.53550 -0.38870 -0.11760
C106 C -0.4563(12) -0.3026(8) -0.0221(7)
H142 H -0.39740 -0.25960 -0.04520
H143 H -0.39370 -0.33770 -0.00700
H144 H -0.49940 -0.27160 0.01890
C107 C -1.1147(9) -1.1266(5) -0.0175(4)
H145 H -1.02800 -1.15230 -0.02200
H146 H -1.16490 -1.13810 -0.06380
H147 H -1.18130 -1.15320 0.01410
C108 C -1.3877(8) -0.9587(6) 0.1153(4)
H148 H -1.45800 -1.00280 0.08120
H149 H -1.38550 -0.90000 0.10750
H150 H -1.41730 -0.96050 0.16300
N1 N -0.2688(6) -0.6105(4) 0.3404(3)
N2 N -0.0907(6) -0.6816(4) 0.3703(3)
N3 N -0.2912(6) -0.6694(4) 0.4408(3)
N4 N -0.6912(6) -0.8281(4) 0.1821(3)
H151 H -0.73060 -0.84600 0.13890
N5 N -0.7155(6) -0.9706(4) 0.1812(3)
H152 H -0.76660 -0.97970 0.14130
N6 N 0.2045(6) -0.4228(4) 0.5502(3)
H153 H 0.11730 -0.41620 0.56390
N7 N 0.2656(7) -0.2743(5) 0.5600(3)
H154 H 0.17070 -0.27720 0.56040
N8 N -0.2753(6) -0.3938(4) 0.5806(3)
H155 H -0.36950 -0.39400 0.58090
N9 N -0.2623(6) -0.3003(4) 0.5093(3)
H156 H -0.35810 -0.31090 0.51210
N10 N -0.9449(6) -0.9348(4) -0.1398(3)
N11 N -0.7363(6) -0.9250(4) -0.0675(3)
N12 N -0.9699(6) -0.9873(4) -0.0377(3)
N13 N -1.1736(6) -1.2114(4) -0.2715(3)
H157 H -1.26680 -1.20930 -0.27010
N14 N -1.2172(6) -1.3092(4) -0.2022(3)
H158 H -1.30980 -1.30740 -0.20780
N15 N -0.6588(6) -1.1969(4) -0.2413(3)
H159 H -0.74840 -1.19650 -0.25490
N16 N -0.7399(6) -1.3440(4) -0.2537(3)
H160 H -0.82590 -1.33010 -0.25440
N17 N -1.0984(7) -0.8268(4) 0.1580(3)
H161 H -1.15120 -0.79300 0.18310
N18 N -0.9803(7) -0.7030(4) 0.1236(3)
H162 H -1.03700 -0.67450 0.15120
O1 O -0.0840(5) -0.6365(3) 0.2676(2)
O2 O -0.3219(6) -0.8457(4) 0.3098(3)
O3 O -0.1180(5) -0.7399(4) 0.4652(3)
O4 O -0.4536(5) -0.5939(3) 0.4128(2)
O5 O -0.6129(5) -0.8643(3) 0.2776(2)
O6 O 0.4442(5) -0.3520(3) 0.5522(3)
O7 O -0.0582(5) -0.3449(3) 0.5394(3)
O8 O -0.7155(5) -0.8641(4) -0.1625(3)
O9 O -0.7671(5) -0.9818(3) 0.0285(2)
O10 O -1.1645(5) -1.0061(3) -0.1137(2)
O11 O -0.9833(5) -1.2540(3) -0.2274(3)
O12 O -0.4943(5) -1.2834(3) -0.2496(3)
O13 O -0.9222(5) -0.8341(3) 0.0795(2)
_cod_database_code 1100269