#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006485.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_2006485
loop_
_publ_author_name
'Th\"onnessen, Holger'
'Jones*, Peter G.'
'Schmutzler, Reinhard'
'Gloede, J\"org'
_publ_section_title
;
An Unusual Calix[4]arene Derivative Containing Phosphorus
 with Coordination Numbers 4, 5 and 6
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1310
_journal_page_last               1312
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C44 H52 Cl5 O4 P2 + P Cl6 -, C H2 Cl2'
_chemical_formula_sum            'C45 H54 Cl13 O4 P3'
_chemical_formula_weight         1212.64
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.474(8)
_cell_angle_beta                 90.053(6)
_cell_angle_gamma                96.379(8)
_cell_formula_units_Z            2
_cell_length_a                   10.5549(10)
_cell_length_b                   14.3979(14)
_cell_length_c                   18.1350(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2721.1(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.480
_refine_ls_R_factor_obs          .0575
_refine_ls_wR_factor_obs         .1587
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006485
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P1 .0228(5) .0317(5) .0231(5) .0066(4) .0024(4) .0022(4)
P2 .0293(5) .0373(6) .0408(6) .0093(5) .0006(4) .0095(5)
P3 .0363(6) .0360(6) .0435(6) .0026(5) -.0078(5) .0047(5)
Cl1 .0313(5) .0408(6) .0331(5) .0123(4) .0015(4) .0080(4)
Cl2 .0565(8) .0449(7) .0997(11) .0209(6) .0158(7) .0004(7)
Cl3 .0606(8) .0665(9) .0644(8) .0095(6) -.0027(6) .0401(7)
Cl4 .0339(6) .0675(8) .0540(7) .0075(5) -.0117(5) .0042(6)
Cl5 .0361(6) .0530(7) .0466(6) .0062(5) .0135(5) .0141(5)
Cl10 .0334(7) .0718(11) .217(2) .0142(7) -.0183(10) -.0319(13)
Cl11 .174(2) .0586(10) .0969(13) -.0152(11) -.0595(13) .0440(9)
Cl12 .0867(10) .0773(10) .0535(8) .0053(8) .0096(7) .0255(7)
Cl13 .0806(9) .0445(7) .0691(8) -.0023(7) -.0404(7) .0012(6)
Cl14 .0460(7) .0566(8) .0666(8) .0032(6) .0153(6) -.0079(6)
Cl15 .0400(6) .0605(8) .0748(9) .0108(6) -.0074(6) -.0258(7)
O1 .0254(13) .041(2) .0270(13) .0076(12) .0038(10) .0060(12)
O3 .0272(13) .0323(15) .0244(13) .0054(11) .0022(10) .0005(11)
O5 .0247(13) .0354(15) .0273(13) .0056(11) .0008(10) .0103(11)
O7 .0262(13) .0285(14) .0233(12) .0058(11) .0020(10) .0010(11)
C11 .028(2) .034(2) .027(2) .006(2) .0090(15) .005(2)
C12 .027(2) .032(2) .028(2) .005(2) .0088(15) .003(2)
C13 .035(2) .034(2) .026(2) .008(2) .007(2) .002(2)
C14 .033(2) .035(2) .032(2) .008(2) .009(2) .006(2)
C15 .036(2) .029(2) .038(2) .006(2) .013(2) .004(2)
C16 .029(2) .032(2) .032(2) .001(2) .013(2) .005(2)
C17 .033(2) .033(2) .033(2) -.006(2) .010(2) .001(2)
C18 .042(2) .042(2) .043(2) .015(2) .005(2) .015(2)
C19 .223(9) .041(3) .060(4) .047(4) -.040(5) .008(3)
C20 .034(3) .185(8) .096(5) .026(4) .005(3) .075(5)
C21 .055(3) .057(3) .038(2) .011(2) .003(2) .016(2)
C31 .030(2) .023(2) .026(2) .003(2) .0010(15) -.0010(15)
C32 .037(2) .030(2) .027(2) -.005(2) .006(2) .000(2)
C33 .052(3) .025(2) .030(2) -.001(2) .011(2) .004(2)
C34 .050(2) .027(2) .036(2) .005(2) .009(2) .002(2)
C35 .042(2) .028(2) .030(2) .008(2) .011(2) -.001(2)
C36 .037(2) .025(2) .024(2) .002(2) .003(2) -.001(2)
C37 .038(2) .030(2) .025(2) .007(2) .007(2) .002(2)
C38 .066(3) .029(2) .065(3) .013(2) .021(2) .013(2)
C39A .073(8) .029(5) .057(7) .017(5) .008(5) .011(5)
C40A .108(12) .049(7) .096(8) .045(8) .056(8) .029(6)
C41A .073(7) .044(6) .119(10) .019(5) -.012(6) .017(6)
C39B .104(16) .063(12) .092(12) .046(10) .033(12) .053(12)
C40B .095(11) .031(6) .073(7) .010(7) .037(7) -.003(5)
C41B .074(6) .043(7) .119(15) .029(5) .007(7) .015(7)
C51 .022(2) .034(2) .024(2) .007(2) .0052(14) .010(2)
C52 .027(2) .030(2) .022(2) .004(2) .0087(14) .0037(15)
C53 .031(2) .030(2) .020(2) .003(2) .0016(14) .0002(15)
C54 .027(2) .032(2) .028(2) .004(2) .0003(15) .002(2)
C55 .028(2) .030(2) .032(2) .006(2) .0031(15) .003(2)
C56 .021(2) .035(2) .024(2) .004(2) .0033(14) .004(2)
C57 .025(2) .039(2) .027(2) .005(2) .0004(15) -.001(2)
C58 .044(2) .036(2) .037(2) .009(2) -.009(2) .007(2)
C59 .105(5) .041(3) .079(4) .025(3) -.044(3) .003(3)
C60 .061(3) .103(5) .056(3) .024(3) .002(2) .046(3)
C61 .045(3) .055(3) .076(4) .012(2) -.022(2) .014(3)
C71 .029(2) .024(2) .022(2) .0094(15) -.0036(14) -.0016(14)
C72 .022(2) .034(2) .022(2) .010(2) -.0061(14) .002(2)
C73 .027(2) .031(2) .027(2) .004(2) -.0061(15) .002(2)
C74 .034(2) .032(2) .025(2) .012(2) -.0071(15) .005(2)
C75 .036(2) .035(2) .023(2) .017(2) .001(2) .002(2)
C76 .029(2) .031(2) .023(2) .011(2) -.0016(14) .005(2)
C77 .039(2) .031(2) .027(2) .011(2) .008(2) .003(2)
C78 .047(2) .033(2) .033(2) .012(2) -.007(2) -.004(2)
C79 .092(4) .045(3) .063(3) .019(3) -.047(3) -.012(3)
C80 .105(4) .030(2) .045(3) .009(3) .029(3) -.002(2)
C81 .043(2) .033(2) .045(2) .008(2) .000(2) .002(2)
Cl98 .144(2) .119(2) .0877(13) -.0298(15) .0426(13) -.0146(12)
Cl99 .0974(12) .0865(12) .0682(10) .0221(10) .0032(8) .0032(8)
C99 .078(5) .126(7) .095(5) -.012(5) -.017(4) -.019(5)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
P1 .65444(9) .23698(7) .24601(5) .0257(2) Uani d U 1 . P
P2 1.13920(10) .19838(8) .20973(6) .0350(3) Uani d U 1 . P
P3 .43860(11) .61236(8) .29073(6) .0387(3) Uani d . 1 . P
Cl1 .57655(9) .32768(7) .19570(5) .0342(2) Uani d . 1 . Cl
Cl2 1.21102(13) .08597(9) .15488(9) .0665(4) Uani d . 1 . Cl
Cl3 1.07079(13) .11515(10) .29339(8) .0612(4) Uani d . 1 . Cl
Cl4 1.26245(10) .27770(9) .28198(7) .0519(3) Uani d . 1 . Cl
Cl5 1.20437(10) .28045(8) .12376(6) .0445(3) Uani d . 1 . Cl
Cl10 .25206(13) .64496(12) .32177(14) .1106(8) Uani d . 1 . Cl
Cl11 .4519(2) .70676(12) .21004(11) .1093(8) Uani d . 1 . Cl
Cl12 .4291(2) .51681(11) .37370(8) .0714(4) Uani d . 1 . Cl
Cl13 .35962(14) .50031(9) .21224(8) .0659(4) Uani d . 1 . Cl
Cl14 .62610(12) .57520(9) .26650(7) .0577(3) Uani d . 1 . Cl
Cl15 .51773(11) .72415(10) .37097(8) .0606(4) Uani d . 1 . Cl
O1 .5516(2) .2009(2) .29964(14) .0307(6) Uani d U 1 . O
O3 .6830(2) .1584(2) .18655(13) .0280(6) Uani d U 1 . O
O5 .9955(2) .2201(2) .20193(13) .0285(6) Uani d U 1 . O
O7 .7757(2) .2798(2) .28957(13) .0259(6) Uani d U 1 . O
C11 .6006(3) .1590(3) .3607(2) .0291(8) Uani d U 1 . C
C12 .6325(3) .2187(3) .4250(2) .0291(8) Uani d U 1 . C
C13 .6787(4) .1778(3) .4836(2) .0312(8) Uani d U 1 . C
H13 .7016 .2161 .5288 .037 Uiso calc R 1 . H
C14 .6925(4) .0821(3) .4784(2) .0330(9) Uani d U 1 . C
C15 .6617(4) .0278(3) .4110(2) .0342(9) Uani d U 1 . C
H15 .6728 -.0372 .4064 .041 Uiso calc R 1 . H
C16 .6155(4) .0649(3) .3506(2) .0314(9) Uani d U 1 . C
C17 .5844(4) .0071(3) .2767(2) .0338(9) Uani d U 1 . C
H17A .5166 .0344 .2514 .041 Uiso calc R 1 . H
H17B .5508 -.0576 .2855 .041 Uiso calc R 1 . H
C18 .7463(4) .0402(3) .5444(2) .0408(10) Uani d U 1 . C
C19 .7256(9) -.0662(4) .5347(3) .105(3) Uani d U 1 . C
H19A .7768 -.0906 .5717 .126 Uiso calc R 1 . H
H19B .7514 -.0898 .4848 .126 Uiso calc R 1 . H
H19C .6352 -.0872 .5414 .126 Uiso calc R 1 . H
C20 .8878(5) .0749(6) .5523(4) .100(3) Uani d U 1 . C
H20A .8984 .1421 .5703 .119 Uiso calc R 1 . H
H20B .9285 .0649 .5040 .119 Uiso calc R 1 . H
H20C .9274 .0400 .5878 .119 Uiso calc R 1 . H
C21 .6830(5) .0757(4) .6164(2) .0489(11) Uani d U 1 . C
H21A .7074 .1435 .6279 .059 Uiso calc R 1 . H
H21B .7109 .0429 .6570 .059 Uiso calc R 1 . H
H21C .5901 .0634 .6105 .059 Uiso calc R 1 . H
C31 .7432(3) .0735(3) .1829(2) .0267(8) Uani d U 1 . C
C32 .6992(4) .0028(3) .2262(2) .0323(9) Uani d U 1 . C
C33 .7620(4) -.0775(3) .2204(2) .0358(9) Uani d U 1 . C
H33 .7353 -.1255 .2508 .043 Uiso calc R 1 . H
C34 .8622(4) -.0907(3) .1720(2) .0375(9) Uani d U 1 . C
C35 .8940(4) -.0209(3) .1261(2) .0333(9) Uani d U 1 . C
H35 .9590 -.0300 .0907 .040 Uiso calc R 1 . H
C36 .8359(4) .0622(3) .1293(2) .0290(8) Uani d U 1 . C
C37 .8730(4) .1280(3) .0713(2) .0307(8) Uani d U 1 . C
H37A .9587 .1154 .0533 .037 Uiso calc R 1 . H
H37B .8131 .1102 .0287 .037 Uiso calc R 1 . H
C38 .9343(5) -.1774(3) .1685(3) .0524(12) Uani d DU 1 . C
C39A .8472(14) -.2599(11) .1924(8) .052(4) Uani d PDU .553(13) 1 C
H39A .8036 -.2393 .2381 .062 Uiso calc PR .553 1 H
H39B .8980 -.3105 .2015 .062 Uiso calc PR .553 1 H
H39C .7838 -.2828 .1532 .062 Uiso calc PR .553 1 H
C40A 1.0032(16) -.1994(9) .1021(7) .080(5) Uani d PDU .553(13) 1 C
H40A 1.0568 -.1431 .0904 .096 Uiso calc PR .553 1 H
H40B .9428 -.2213 .0610 .096 Uiso calc PR .553 1 H
H40C 1.0570 -.2490 .1093 .096 Uiso calc PR .553 1 H
C41A 1.0385(11) -.1539(7) .2357(8) .077(4) Uani d PDU .553(13) 1 C
H41A .9949 -.1384 .2824 .093 Uiso calc PR .553 1 H
H41B 1.0992 -.1003 .2258 .093 Uiso calc PR .553 1 H
H41C 1.0842 -.2089 .2394 .093 Uiso calc PR .553 1 H
C39B .888(2) -.2528(17) .2142(11) .080(7) Uani d PDU .447(13) 2 C
H39D .7962 -.2699 .2054 .096 Uiso calc PR .447 2 H
H39E .9037 -.2304 .2668 .096 Uiso calc PR .447 2 H
H39F .9331 -.3080 .2006 .096 Uiso calc PR .447 2 H
C40B .9080(18) -.2288(9) .0823(6) .067(4) Uani d PDU .447(13) 2 C
H40D .9359 -.1841 .0471 .080 Uiso calc PR .447 2 H
H40E .8167 -.2492 .0749 .080 Uiso calc PR .447 2 H
H40F .9558 -.2836 .0741 .080 Uiso calc PR .447 2 H
C41B 1.0766(11) -.1530(9) .1671(11) .077(5) Uani d PDU .447(13) 2 C
H41D 1.0972 -.1026 .1355 .092 Uiso calc PR .447 2 H
H41E 1.1167 -.2086 .1474 .092 Uiso calc PR .447 2 H
H41F 1.1086 -.1318 .2177 .092 Uiso calc PR .447 2 H
C51 .9393(3) .2771(3) .1552(2) .0257(8) Uani d U 1 . C
C52 .8767(3) .2321(3) .0915(2) .0263(8) Uani d U 1 . C
C53 .8167(4) .2873(3) .0481(2) .0271(8) Uani d U 1 . C
H53 .7748 .2582 .0037 .033 Uiso calc R 1 . H
C54 .8147(3) .3846(3) .0664(2) .0291(8) Uani d U 1 . C
C55 .8713(3) .4234(3) .1344(2) .0299(8) Uani d U 1 . C
H55 .8672 .4882 .1500 .036 Uiso calc R 1 . H
C56 .9336(3) .3707(3) .1802(2) .0264(8) Uani d U 1 . C
C57 .9878(3) .4138(3) .2542(2) .0307(8) Uani d U 1 . C
H57A 1.0402 .4735 .2471 .037 Uiso calc R 1 . H
H57B 1.0458 .3711 .2717 .037 Uiso calc R 1 . H
C58 .7522(4) .4415(3) .0138(2) .0384(10) Uani d U 1 . C
C59 .7497(7) .5432(4) .0452(3) .074(2) Uani d U 1 . C
H59A .7079 .5765 .0094 .089 Uiso calc R 1 . H
H59B .8372 .5729 .0546 .089 Uiso calc R 1 . H
H59C .7024 .5462 .0917 .089 Uiso calc R 1 . H
C60 .8270(5) .4390(5) -.0581(3) .069(2) Uani d U 1 . C
H60A .7890 .4766 -.0922 .083 Uiso calc R 1 . H
H60B .8244 .3738 -.0811 .083 Uiso calc R 1 . H
H60C .9158 .4649 -.0473 .083 Uiso calc R 1 . H
C61 .6159(5) .3988(4) -.0048(3) .0576(13) Uani d U 1 . C
H61A .5799 .4328 -.0422 .069 Uiso calc R 1 . H
H61B .5644 .4036 .0402 .069 Uiso calc R 1 . H
H61C .6156 .3325 -.0243 .069 Uiso calc R 1 . H
C71 .7931(3) .3709(3) .3362(2) .0247(8) Uani d U 1 . C
C72 .8925(3) .4347(3) .3156(2) .0258(8) Uani d U 1 . C
C73 .9118(4) .5211(3) .3580(2) .0285(8) Uani d U 1 . C
H73 .9774 .5664 .3443 .034 Uiso calc R 1 . H
C74 .8385(4) .5446(3) .4202(2) .0294(8) Uani d U 1 . C
C75 .7458(4) .4760(3) .4393(2) .0305(8) Uani d U 1 . C
H75 .6966 .4900 .4821 .037 Uiso calc R 1 . H
C76 .7207(3) .3871(3) .3988(2) .0268(8) Uani d U 1 . C
C77 .6143(4) .3213(3) .4285(2) .0316(9) Uani d U 1 . C
H77A .6006 .3448 .4809 .038 Uiso calc R 1 . H
H77B .5351 .3263 .4007 .038 Uiso calc R 1 . H
C78 .8640(4) .6421(3) .4645(2) .0377(9) Uani d U 1 . C
C79 .9955(6) .6490(4) .5041(3) .067(2) Uani d U 1 . C
H79A 1.0606 .6341 .4675 .080 Uiso calc R 1 . H
H79B .9917 .6043 .5412 .080 Uiso calc R 1 . H
H79C 1.0174 .7130 .5286 .080 Uiso calc R 1 . H
C80 .7592(6) .6602(3) .5199(3) .0603(15) Uani d U 1 . C
H80A .7574 .6151 .5566 .072 Uiso calc R 1 . H
H80B .6768 .6528 .4938 .072 Uiso calc R 1 . H
H80C .7758 .7243 .5451 .072 Uiso calc R 1 . H
C81 .8704(4) .7178(3) .4119(2) .0403(10) Uani d U 1 . C
H81A .9419 .7106 .3781 .048 Uiso calc R 1 . H
H81B .8829 .7801 .4407 .048 Uiso calc R 1 . H
H81C .7907 .7116 .3832 .048 Uiso calc R 1 . H
Cl98 .5095(2) .8629(2) -.03429(11) .1225(8) Uani d . 1 . Cl
Cl99 .3953(2) .89681(13) .10803(9) .0836(5) Uani d . 1 . Cl
C99 .5343(7) .8764(6) .0613(4) .104(3) Uani d . 1 . C
H99A .5653 .8188 .0764 .125 Uiso calc R 1 . H
H99B .6006 .9297 .0751 .125 Uiso calc R 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O3 . 1.528(3) y
P1 O7 . 1.534(3) y
P1 O1 . 1.544(3) y
P1 Cl1 . 1.9285(14) y
P2 O5 . 1.591(3) y
P2 Cl4 . 2.011(2) y
P2 Cl2 . 2.024(2) y
P2 Cl3 . 2.116(2) y
P2 Cl5 . 2.130(2) y
P3 Cl11 . 2.101(2) y
P3 Cl13 . 2.122(2) y
P3 Cl10 . 2.136(2) y
P3 Cl15 . 2.139(2) y
P3 Cl14 . 2.140(2) y
P3 Cl12 . 2.146(2) y
O1 C11 . 1.442(5) y
O3 C31 . 1.435(4) y
O5 C51 . 1.417(4) y
O7 C71 . 1.471(4) y
C11 C16 . 1.372(6) ?
C11 C12 . 1.386(5) ?
C12 C13 . 1.385(5) ?
C12 C77 . 1.506(5) ?
C13 C14 . 1.394(6) ?
C14 C15 . 1.392(6) ?
C14 C18 . 1.534(6) ?
C15 C16 . 1.383(6) ?
C16 C17 . 1.511(5) ?
C17 C32 . 1.523(5) ?
C18 C19 . 1.513(7) ?
C18 C20 . 1.523(7) ?
C18 C21 . 1.531(6) ?
C31 C36 . 1.389(5) ?
C31 C32 . 1.394(5) ?
C32 C33 . 1.390(6) ?
C33 C34 . 1.391(6) ?
C34 C35 . 1.389(6) ?
C34 C38 . 1.528(6) ?
C35 C36 . 1.399(5) ?
C36 C37 . 1.518(5) ?
C37 C52 . 1.499(5) ?
C38 C40A . 1.430(10) ?
C38 C39B . 1.480(14) ?
C38 C41B . 1.505(12) ?
C38 C39A . 1.522(11) ?
C38 C41A . 1.622(11) ?
C38 C40B . 1.661(12) ?
C51 C56 . 1.379(5) ?
C51 C52 . 1.388(5) ?
C52 C53 . 1.381(5) ?
C53 C54 . 1.405(5) ?
C54 C55 . 1.399(5) ?
C54 C58 . 1.521(5) ?
C55 C56 . 1.396(5) ?
C56 C57 . 1.499(5) ?
C57 C72 . 1.529(5) ?
C58 C59 . 1.512(7) ?
C58 C61 . 1.523(6) ?
C58 C60 . 1.525(7) ?
C71 C76 . 1.382(5) ?
C71 C72 . 1.395(5) ?
C72 C73 . 1.381(5) ?
C73 C74 . 1.401(5) ?
C74 C75 . 1.384(6) ?
C74 C78 . 1.533(6) ?
C75 C76 . 1.400(5) ?
C76 C77 . 1.524(5) ?
C78 C80 . 1.519(6) ?
C78 C81 . 1.523(6) ?
C78 C79 . 1.550(6) ?
Cl98 C99 . 1.739(8) ?
Cl99 C99 . 1.731(8) ?