#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010405.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_2010405
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  153
_journal_page_last  157
_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
  'Khrifi, Saad'
  'Guelzim, Abdelhalim'
  'Baert, Francois'
  'Mussrabi, Mamoun'
  'Asfari, Zouhair'
  'Vicens, Jacques'
_chemical_formula_moiety  'C54 H54 O12'
_chemical_formula_sum  'C54 H54 O12'
_chemical_formula_weight  859.03
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
_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
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.265
_refine_ls_R_factor_obs  0.059
_refine_ls_wR_factor_obs  0.059
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(8)
  O'1 .5266(2) .3477(2) .4920(2) .066(5)
  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(9)
  O'3 .6571(3) .1367(3) .4938(3) .108(8)
  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
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C2 . . 1.385(9) yes
  C1 C6 . . 1.384(8) yes
  C1 C17 . . 1.510(8) yes
  C2 C3 . . 1.391(8) yes
  C3 C4 . . 1.400(8) yes
  C3 C7 . . 1.486(8) yes
  C4 C5 . . 1.388(7) yes
  C5 C6 . . 1.390(7) yes
  C6 O1 . . 1.397(6) yes
  C7 C8 . . 1.389(9) yes
  C7 C12 . . 1.397(9) yes
  C8 C9 . . 1.399(11) yes
  C9 C10 . . 1.368(15) yes
  C10 C11 . . 1.365(12) yes
  C11 C12 . . 1.377(11) yes
  O1 C13 . . 1.417(6) yes
  C13 C14 . . 1.489(8) yes
  C14 O2 . . 1.198(7) yes
  C14 O3 . . 1.314(8) yes
  O3 C15 . . 1.449(9) yes
  C15 C16 . . 1.447(12) yes
  C17 O4 . . 1.423(7) yes
  O4 C18 . . 1.435(7) yes
  C18 C'5 . . 1.502(8) yes
  C'1 C'2 . . 1.396(8) yes
  C'1 C'6 . . 1.381(8) yes
  C'1 C'17 . . 1.517(8) yes
  C'2 C'3 . . 1.403(7) yes
  C'3 C'4 . . 1.394(7) yes
  C'3 C'7 . . 1.482(7) yes
  C'4 C'5 . . 1.392(7) yes
  C'5 C'6 . . 1.387(8) yes
  C'6 O'1 . . 1.392(6) yes
  C'7 C'8 . . 1.392(8) yes
  C'7 C'12 . . 1.390(8) yes
  C'8 C'9 . . 1.380(9) yes
  C'9 C'10 . . 1.374(10) yes
  C'10 C'11 . . 1.371(10) yes
  C'11 C'12 . . 1.383(9) yes
  O'1 C'13 . . 1.417(7) yes
  C'13 C'14 . . 1.494(9) yes
  C'14 O'2 . . 1.170(10) yes
  C'14 O'3 . . 1.321(9) yes
  O'3 C'15 . . 1.452(10) yes
  C'15 C'16 . . 1.400(17) yes
  C'17 O'4 . . 1.436(7) yes
  O'4 C'18 . . 1.412(7) yes
  C'18 C"5 . . 1.523(7) yes
  C"1 C"2 . . 1.382(7) yes
  C"1 C"6 . . 1.389(7) yes
  C"1 C"17 . . 1.510(7) yes
  C"2 C"3 . . 1.384(8) yes
  C"3 C"4 . . 1.395(7) yes
  C"3 C"7 . . 1.482(7) yes
  C"4 C"5 . . 1.376(7) yes
  C"5 C"6 . . 1.386(7) yes
  C"6 O"1 . . 1.395(6) yes
  C"7 C"8 . . 1.325(10) yes
  C"7 C"12 . . 1.330(9) yes
  C"8 C"9 . . 1.389(13) yes
  C"9 C"10 . . 1.278(13) yes
  C"10 C"11 . . 1.329(13) yes
  C"11 C"12 . . 1.415(14) yes
  O"1 C"13 . . 1.437(6) yes
  C"13 C"14 . . 1.475(8) yes
  C"14 O"2 . . 1.191(8) yes
  C"14 O"3 . . 1.298(8) yes
  O"3 C"15 . . 1.427(10) yes
  C"15 C"16 . . 1.35(2) yes
  C"17 O"4 . . 1.438(6) yes
  O"4 C"18 . . 1.432(6) yes
  C"18 C5 . . 1.517(8) yes
  C1A C2A . . 1.390(8) yes
  C1A C6A . . 1.389(8) yes
  C1A C17A . . 1.510(9) yes
  C2A C3A . . 1.393(8) yes
  C3A C4A . . 1.387(8) yes
  C3A C7A . . 1.481(9) yes
  C4A C5A . . 1.388(7) yes
  C5A C6A . . 1.389(7) yes
  C6A O1A . . 1.399(6) yes
  C7A C8A . . 1.392(8) yes
  C7A C12A . . 1.385(11) yes
  C8A C9A . . 1.415(11) yes
  C9A C10A . . 1.358(16) yes
  C10A C11A . . 1.342(12) yes
  C11A C12A . . 1.375(11) yes
  O1A C13A . . 1.414(6) yes
  C13A C14A . . 1.495(8) yes
  C14A O2A . . 1.198(7) yes
  C14A O3A . . 1.314(8) yes
  O3A C15A . . 1.453(7) yes
  C15A C16A . . 1.447(11) yes
  C17A O4A . . 1.414(7) yes
  O4A C18A . . 1.438(7) yes
  C18A C'5A . . 1.512(8) yes
  C'1A C'2A . . 1.371(8) yes
  C'1A C'6A . . 1.384(8) yes
  C'1A C'17A . . 1.521(8) yes
  C'2A C'3A . . 1.392(7) yes
  C'3A C'4A . . 1.396(7) yes
  C'3A C'7A . . 1.487(7) yes
  C'4A C'5A . . 1.387(7) yes
  C'5A C'6A . . 1.408(7) yes
  C'6A O'1A . . 1.376(6) yes
  C'7A C'8A . . 1.402(8) yes
  C'7A C'12A . . 1.388(8) yes
  C'8A C'9A . . 1.381(9) yes
  C'9A C'10A . . 1.368(10) yes
  C'10A C'11A . . 1.377(9) yes
  C'11A C'12A . . 1.377(9) yes
  O'1A C'13A . . 1.414(7) yes
  C'13A C'14A . . 1.501(10) yes
  C'14A O'2A . . 1.167(10) yes
  C'14A O'3A . . 1.342(10) yes
  O'3A C'15A . . 1.453(12) yes
  C'15A C'16A . . 1.302(19) yes
  C'17A O'4A . . 1.448(6) yes
  O'4A C'18A . . 1.414(7) yes
  C'18A C"5A . . 1.507(7) yes
  C"1A C"2A . . 1.387(7) yes
  C"1A C"6A . . 1.380(7) yes
  C"1A C"17A . . 1.512(8) yes
  C"2A C"3A . . 1.383(8) yes
  C"3A C"4A . . 1.400(7) yes
  C"3A C"7A . . 1.481(7) yes
  C"4A C"5A . . 1.390(7) yes
  C"5A C"6A . . 1.388(8) yes
  C"6A O"1A . . 1.396(6) yes
  C"7A C"8A . . 1.359(10) yes
  C"7A C"12A . . 1.371(9) yes
  C"8A C"9A . . 1.361(13) yes
  C"9A C"10A . . 1.330(15) yes
  C"10A C"11A . . 1.380(14) yes
  C"11A C"12A . . 1.407(13) yes
  O"1A C"13A . . 1.485(7) yes
  C"13A C"14A . . 1.447(8) yes
  C"14A O"2A . . 1.228(7) yes
  C"14A O"3A . . 1.300(7) yes
  O"3A C"15A . . 1.427(10) yes
  C"15A C"16A . . 1.429(14) yes
  C"17A O"4A . . 1.416(7) yes
  O"4A C"18A . . 1.427(7) yes
  C"18A C5A . . 1.521(7) yes