#------------------------------------------------------------------------------
#$Date: 2008-03-29 06:50:14 +0000 (Sat, 29 Mar 2008) $
#$Revision: 318 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003172.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_2003172
_journal_name_full     'Acta Crystallographica'
_journal_volume    	C51
_journal_year      	1995
_journal_page_first    	153
_journal_page_last    	157
_journal_coeditor_code  PA1110
_publ_section_title
;
7,15,23-Triphenyl-25,26,27-triethylester-2,3,10,11,18,19-hexahomo-
3,9,11-trioxacalix[3]arene in a Partial-Cone Conformation
;
loop_
_publ_author_name
'Saad Khrifi'
'Abdelhalim Guelzim'
'Francois Baert'
'Mamoun Mussrabi'
'Zouhair Asfari'
'Jacques Vicens'
_chemical_formula_moiety    	'C54 H54 O12'
_chemical_formula_sum    	'C54 H54 O12'
_chemical_formula_weight    	859.03
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	16.150(6)
_cell_length_b    	16.842(9)
_cell_length_c    	19.599(7)
_cell_angle_alpha    	69.02(5)
_cell_angle_beta    	80.85(4)
_cell_angle_gamma    	70.91(6)
_cell_volume    	4698
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.265
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71063
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	16
_cell_measurement_theta_max    	24
_exptl_absorpt_coefficient_mu    	0.83
_cell_measurement_temperature    	293
_exptl_crystal_description    	'Parallelepiped'
_exptl_crystal_size_max    	0.5
_exptl_crystal_size_mid    	0.5
_exptl_crystal_size_min    	0.3
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    C1 .4243(3) .2895(4) .3289(3) .046(8)
    C2 .4801(3) .2045(4) .3577(3) .052(8)
    C3 .5486(3) .1671(3) .3154(3) .047(7)
    C4 .5592(3) .2172(3) .2419(3) .047(8)
    C5 .5031(3) .3017(3) .2110(3) .044(7)
    C6 .4362(3) .3364(3) .2558(3) .043(7)
    C7 .6090(4) .0764(3) .3469(3) .055(8)
    C8 .5783(4) .0066(4) .3934(3) .076(10)
    C9 .6374(7) -.0774(5) .4233(4) .089(14)
    C10 .7255(6) -.0913(5) .4071(5) .089(14)
    C11 .7562(5) -.0235(5) .3607(4) .086(12)
    C12 .6992(4) .0597(4) .3303(3) .067(9)
    O1 .3758(2) .4188(2) .2241(2) .052(5)
    C13 .3990(3) .4933(3) .2234(3) .054(8)
    C14 .3745(3) .5671(4) .1533(3) .056(9)
    O2 .3410(3) .5652(3) .1047(3) .086(8)
    O3 .3959(2) .6367(3) .1532(2) .070(6)
    C15 .3771(4) .7151(5) .0887(4) .101(12)
    C16 .4001(6) .7846(5) .1014(5) .142(16)
    C17 .3496(3) .3286(4) .3754(3) .063(9)
    O4 .3779(2) .3029(2) .4474(2) .066(5)
    C18 .3483(3) .3732(4) .4786(3) .063(8)
    C'1 .5216(3) .4946(4) .4097(3) .049(8)
    C'2 .4704(3) .5793(3) .3710(3) .050(8)
    C'3 .3795(3) .5996(3) .3673(3) .046(7)
    C'4 .3418(3) .5309(3) .4026(3) .049(7)
    C'5 .3912(3) .4456(3) .4413(3) .052(8)
    C'6 .4805(4) .4295(3) .4451(3) .053(8)
    C'7 .3263(3) .6913(3) .3286(3) .049(8)
    C'8 .3517(3) .7646(4) .3237(3) .061(9)
    C'9 .3010(4) .8498(4) .2887(4) .073(11)
    C'10 .2252(4) .8640(4) .2570(4) .076(10)
    C'11 .1993(4) .7924(4) .2612(3) .066(10)
    C'12 .2494(3) .7067(4) .2962(3) .057(08)
    O'1 .5266(2) .3477(2) .4920(2) .066(05)
    C'13 .5800(3) .2835(4) .4600(3) .064(9)
    C'14 .5899(5) .1935(4) .5159(4) .064(11)
    O'2 .5470(4) .1755(5) .5700(3) .115(09)
    O'3 .6571(3) .1367(3) .4938(3) .108(08)
    C'15 .6781(7) .0436(5) .5388(5) .115(16)
    C'16 .7657(8) .0163(6) .5574(6) .102(17)
    C'17 .6197(3) .4766(4) .4114(3) .057(8)
    O'4 .6690(2) .4224(2) .3678(2) .052(15)
    C'18 .6532(3) .4660(3) .2927(3) .048(7)
    C"1 .6929(3) .3559(3) .1465(2) .042(7)
    C"2 .7609(3) .2805(3) .1755(3) .045(7)
    C"3 .7975(3) .2645(3) .2401(3) .044(7)
    C"4 .7618(3) .3250(3) .2780(2) .041(6)
    C"5 .6944(3) .4011(3) .2506(2) .039(7)
    C"6 .6639(3) .4177(3) .1831(3) .042(6)
    C"7 .8733(3) .1850(3) .2671(3) .048(8)
    C"8 .9259(5) .1433(5) .2235(4) .121(14)
    C"9 .9946(5) .0666(6) .2493(5) .143(17)
    C"10 1.0171(5) .0355(5) .3156(5) .094(12)
    C"11 .9662(7) .0754(6) .3614(5) .105(18)
    C"12 .8925(6) .1503(5) .3372(4) .128(16)
    O"1 .5967(2) .4951(2) .1535(2) .048(4)
    C"13 .6183(3) .5768(3) .1357(3) .051(7)
    C"14 .6321(4) .6167(4) .0560(3) .062(9)
    O"2 .6381(4) .5829(3) .0108(3) .114(10)
    O"3 .6411(3) .6951(3) .0406(2) .095(8)
    C"15 .6545(8) .7451(7) -.0341(5) .092(18)
    C"16 .5790(12) .8075(7) -.0608(6) .15(2)
    C"17 .6516(3) .3664(3) .0787(3) .050(7)
    O"4 .5899(2) .3162(2) .0947(2) .050(5)
    C"18 .5095(3) .3532(3) .1301(3) .053(7)
    H1 .4701 .1664 .4142 .052
    H2 .6123 .1893 .2084 .047
    H3 .5088 .0172 .4064 .076
    H4 .6134 -.1316 .4595 .089
    H5 .7708 -.1561 .4310 .089
    H6 .8258 -.0351 .3476 .086
    H7 .7245 .1125 .2933 .067
    H8 .3648 .5151 .2685 .054
    H9 .4689 .4748 .2288 .054
    H10 .3081 .7366 .0786 .101
    H11 .4152 .7000 .0420 .101
    H12 .3864 .8437 .0537 .142
    H13 .4690 .7627 .1116 .142
    H14 .3619 .7994 .1482 .142
    H15 .2948 .3044 .3774 .063
    H16 .3299 .4003 .3520 .063
    H17 .2782 .4015 .4738 .063
    H18 .3633 .3456 .5357 .063
    H'1 .5018 .6307 .3430 .050
    H'2 .2721 .5442 .3998 .049
    H'3 .4116 .7548 .3476 .061
    H'4 .3213 .9059 .2861 .073
    H'5 .1863 .9308 .2291 .076
    H'6 .1393 .8031 .2370 .066
    H'7 .2286 .6510 .2984 .057
    H'8 .5493 .2886 .4129 .064
    H'9 .6436 .2942 .4435 .064
    H'10 .6699 .0045 .5086 .115
    H'11 .6357 .0357 .5878 .115
    H'12 .7835 -.0529 .5910 .102
    H'13 .7735 .0560 .5874 .102
    H'14 .8076 .0248 .5082 .102
    H'15 .6389 .4428 .4673 .057
    H'16 .6346 .5393 .3908 .057
    H'17 .5833 .4912 .2858 .048
    H'18 .6814 .5206 .2721 .048
    H"1 .7862 .2327 .1468 .045
    H"2 .7875 .3120 .3298 .041
    H"3 .9150 .1700 .1656 .121
    H"4 1.0305 .0318 .2119 .143
    H"5 1.0745 -.0204 .3336 .094
    H"6 .9815 .0500 .4183 .105
    H"7 .8513 .1797 .3762 .120
    H"8 .5652 .6231 .1554 .051
    H"9 .6776 .5633 .1620 .051
    H"10 .6767 .7006 -.0659 .092
    H"11 .7036 .7775 -.0382 .092
    H"12 .5906 .8444 -.1174 .146
    H"13 .5566 .8523 -.0294 .146
    H"14 .5297 .7754 -.0571 .146
    H"15 .7027 .3439 .0412 .050
    H"16 .6178 .4359 .0533 .050
    H"17 .5050 .4209 .1239 .053
    H"18 .4554 .3530 .1041 .053
    C1A 1.0653(3) .7206(4) .1639(3) .051(8)
    C2A 1.0093(4) .8057(3) .1343(3) .058(9)
    C3A .9470(4) .8490(3) .1772(3) .054(8)
    C4A .9411(3) .8047(3) .2517(3) .052(8)
    C5A .9969(3) .7203(3) .2834(2) .046(7)
    C6A 1.0585(3) .6793(3) .2391(3) .046(8)
    C7A .8865(4) .9391(4) .1452(3) .061(9)
    C8A .9161(5) 1.0074(4) .0947(3) .090(11)
    C9A .8570(7) 1.0933(5) .0661(4) .064(14)
    C10A .7708(7) 1.1070(5) .0877(4) .068(15)
    C11A .7414(5) 1.0417(5) .1370(4) .087(12)
    C12A .7980(5) .9582(4) .1658(3) .072(10)
    O1A 1.1191(2) .5976(2) .2725(2) .053(5)
    C13A 1.1002(3) .5214(3) .2725(3) .056(8)
    C14A 1.1143(3) .4506(4) .3457(3) .055(8)
    O2A 1.1294(5) .4590(3) .4003(2) .075(7)
    O3A 1.1056(2) .3777(3) .3415(2) .067(6)
    C15A 1.1131(4) .3024(4) .4087(3) .081(10)
    C16A 1.1083(6) .2285(5) .3898(4) .143(15)
    C17A 1.1319(3) .6764(4) .1153(3) .063(9)
    O4A 1.0920(2) .6912(2) .0508(2) .068(6)
    C18A 1.1253(3) .6196(4) .0210(3) .065(8)
    C'1A .9714(3) .4775(4) .1130(3) .048(8)
    C'2A 1.0297(3) .3983(3) .1492(3) .049(7)
    C'3A 1.1195(3) .3871(3) .1432(3) .047(7)
    C'4A 1.1494(3) .4600(3) .1017(3) .050(7)
    C'5A 1.0919(3) .5412(3) .0654(3) .052(7)
    C'6A 1.0020(3) .5484(3) .0696(3) .051(7)
    C'7A 1.1803(3) .2985(3) .1803(3) .050(7)
    C'8A 1.1597(3) .2205(4) .1897(3) .061(9)
    C'9A 1.2157(4) .1380(4) .2242(4) .071(10)
    C'10A 1.2931(4) .1304(4) .2494(3) .069(9)
    C'11A 1.3144(4) .2064(4) .2405(3) .063(9)
    C'12A 1.2588(3) .2892(4) .2069(3) .053(8)
    O'1A .9483(2) .6243(2) .0239(2) .066(5)
    C'13A .9014(4) .6941(4) .0517(3) .064(8)
    C'14A .8998(5) .7815(5) -.0065(4) .075(13)
    O'2A .9419(4) .7932(4) -.0614(3) .111(10)
    O'3A .8388(4) .8460(3) .0140(3) .110(9)
    C'15A .8279(8) .9370(6) -.0344(6) .07(2)
    C'16A .7486(9) .9773(6) -.0573(6) .14(2)
    C'17A .8734(3) .4886(3) .1223(3) .054(8)
    O'4A .8278(2) .5482(2) .1632(2) .050(5)
    C'18A .8568(3) .5199(3) .2347(3) .047(7)
    C"1A .8163(3) .6600(3) .3579(3) .049(7)
    C"2A .7504(3) .7336(3) .3216(3) .050(7)
    C"3A .7149(3) .7392(3) .2597(3) .050(7)
    C"4A .7514(3) .6701(3) .2303(3) .046(7)
    C"5A .8168(3) .5948(3) .2657(3) .045(6)
    C"6A .8455(3) .5901(3) .3305(3) .045(6)
    C"7A .6399(3) .8161(3) .2260(3) .058(8)
    C"8A .5795(5) .8583(5) .2680(4) .103(12)
    C"9A .5110(6) .9298(6) .2378(6) .116(18)
    C"10A .4964(6) .9577(6) .1669(6) .111(17)
    C"11A .5570(6) .9186(6) .1214(5) .093(17)
    C"12A .6300(5) .8471(4) .1520(4) .092(12)
    O"1A .9090(2) .5119(2) .3654(2) .055(4)
    C"13A .8811(4) .4613(4) .4397(3) .069(11)
    C"14A .8710(3) .3789(3) .4402(3) .053(18)
    O"2A .8889(2) .3494(3) .3890(2) .074(6)
    O"3A .8418(3) .3353(3) .5035(2) .095(7)
    C"15A .8312(6) .2496(5) .5193(4) .082(14)
    C"16A .9128(8) .1818(5) .5381(5) .106(17)
    C"17A .8566(4) .6612(3) .4220(3) .058(8)
    O"4A .9157(2) .7130(2) .4008(2) .059(5)
    C"18A .9953(3) .6745(4) .3658(3) .060(8)
    H1A 1.0146 .8393 .0761 .058
    H2A .8923 .8363 .2860 .052
    H3A .9844 .9954 .0767 .090
    H4A .8788 1.1472 .0278 .064
    H5A .7243 1.1715 .0655 .068
    H6A .6728 1.0545 .1539 .087
    H7A .7734 .9060 .2052 .072
    H8A 1.0327 .5398 .2592 .056
    H9A 1.1428 .4961 .2319 .056
    H10A 1.0595 .3187 .4472 .081
    H11A 1.1746 .2860 .4328 .081
    H12A 1.1131 .1713 .4385 .143
    H13A 1.1613 .2136 .3512 .143
    H14A 1.0463 .2463 .3656 .143
    H15A 1.1559 .6057 .1437 .063
    H16A 1.1866 .7042 .1009 .063
    H17A 1.1042 .6431 -.0342 .065
    H18A 1.1958 .5985 .0206 .065
    H'1A 1.0055 .3434 .1832 .049
    H'2A 1.2185 .4531 .0975 .050
    H'3A 1.0990 .2249 .1698 .061
    H'4A 1.1987 .0786 .2311 .071
    H'5A 1.3371 .0658 .2757 .069
    H'6A 1.3749 .2011 .2607 .063
    H'7A 1.2770 .3478 .2006 .053
    H'8A .8350 .6911 .0674 .064
    H'9A .9330 .6877 .0986 .064
    H'10A .8735 .9361 -.0815 .072
    H'11A .8437 .9739 -.0054 .072
    H'12A .7444 1.0438 -.0926 .143
    H'13A .7034 .9785 -.0104 .143
    H'14A .7333 .9407 -.0865 .143
    H'15A .8632 .4242 .1508 .054
    H'16A .8469 .5151 .0687 .054
    H'17A .8364 .4623 .2683 .047
    H'18A .9275 .5029 .2329 .047
    H"1A .7254 .7889 .3422 .050
    H"2A .7290 .6752 .1794 .046
    H"3A .5866 .8350 .3266 .103
    H"4A .4678 .9651 .2718 .116
    H"5A .4376 1.0095 .1452 .111
    H"6A .5489 .9430 .0632 .093
    H"7A .6784 .8161 .1173 .092
    H"8A .8192 .5011 .4562 .069
    H"9A .9300 .4465 .4777 .069
    H"10A .7834 .2387 .5643 .082
    H"11A .8076 .2473 .4715 .082
    H"12A .9029 .1177 .5496 .106
    H"13A .9357 .1841 .5858 .106
    H"14A .9599 .1927 .4929 .106
    H"15A .8919 .5937 .4519 .058
    H"16A .8047 .6879 .4567 .058
    H"17A 1.0497 .6801 .3878 .060
    H"18A 1.0019 .6050 .3774 .060