#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000812.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_2000812
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  995
_journal_page_last  999
loop_
_publ_author_name
 'Degnan, I.A.'
 'Alcock, N.W.'
 'Roe, S.M.'
 'Wallbridge, M.G.H.'
_chemical_formula_sum  'C78 H72 I6 In2 P6'
_chemical_formula_weight  2186.4
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  12.583(7)
_cell_length_b  12.667(8)
_cell_length_c  13.080(8)
_cell_angle_alpha  76.59(4)
_cell_angle_beta  86.72(4)
_cell_angle_gamma  79.34(4)
_cell_volume  1993(2)
_cell_formula_units_Z  1
_exptl_crystal_density_diffrn  1.82
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1046
_exptl_absorpt_coefficient_mu  3.03
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 In(1) .32473(4) .79203(4) .34706(4) .0410(10)
 I(1) .46355(4) .71433(5) .20112(4) .0510(10)
 I(2) .17941(5) .66740(5) .45229(4) .0560(10)
 I(3) .33462(6) .98994(4) .38896(5) .0650(10)
 P(1) .1013(2) .6178(2) .0677(2) .0480(10)
 P(2) .1690(2) .8968(2) .1947(2) .0390(10)
 P(3) .46293(16) .67728(15) .51429(14) .0370(10)
 C(1) .0932(6) .8012(6) .1586(6) .046(3)
 C(2) .1698(6) .7023(6) .1310(7) .049(3)
 C(3) .4729(6) .5267(6) .5439(6) .043(3)
 C(11) .1957(7) .4874(7) .1024(7) .058(3)
 C(12) .1631(9) .3872(8) .1444(8) .074(4)
 C(13) .2357(13) .2907(9) .1637(11) .100(6)
 C(14) .3432(13) .2909(10) .1414(11) .106(7)
 C(15) .3798(10) .3861(11) .1025(12) .104(6)
 C(16) .3057(9) .4862(9) .0824(9) .081(5)
 C(21) -.0110(7) .5952(7) .1586(6) .049(3)
 C(22) -.1146(7) .6195(8) .1202(8) .066(4)
 C(23) -.2021(9) .6100(10) .1897(13) .096(6)
 C(24) -.1877(12) .5789(11) .2945(12) .101(6)
 C(25) -.0879(11) .5561(10) .3350(9) .086(5)
 C(26) .0009(9) .5627(8) .2679(7) .067(4)
 C(31) .0649(6) .9973(6) .2385(6) .042(3)
 C(32) .0109(7) .9640(8) .3333(7) .065(4)
 C(33) -.0665(8) 1.0366(10) .3719(7) .081(5)
 C(34) -.0927(9) 1.1437(10) .3159(9) .085(5)
 C(35) -.0416(8) 1.1782(8) .2216(8) .073(4)
 C(36) .0371(7) 1.1044(7) .1838(7) .055(3)
 C(41) .2207(6) .9713(6) .0705(5) .038(2)
 C(42) .3100(7) 1.0166(7) .0709(6) .058(3)
 C(43) .3487(9) 1.0775(8) -.0211(8) .074(4)
 C(44) .2995(8) 1.0878(8) -.1129(7) .064(4)
 C(45) .2107(8) 1.0409(8) -.1158(6) .066(4)
 C(46) .1712(7) .9819(7) -.0238(6) .056(3)
 C(51) .6012(6) .7042(6) .5046(6) .040(3)
 C(52) .6760(8) .6476(8) .5773(7) .064(4)
 C(53) .7792(8) .6765(9) .5719(9) .077(4)
 C(54) .8050(8) .7577(9) .4925(8) .067(4)
 C(55) .7303(8) .8127(9) .4202(7) .074(4)
 C(56) .6284(7) .7867(8) .4256(6) .058(3)
 C(61) .4132(6) .7119(6) .6372(6) .041(3)
 C(62) .3569(8) .6446(7) .7120(7) .061(4)
 C(63) .3193(8) .6751(10) .8042(7) .077(4)
 C(64) .3376(9) .7713(10) .8232(8) .081(5)
 C(65) .3916(8) .8376(9) .7497(8) .073(4)
 C(66) .4308(7) .8087(7) .6586(7) .056(3)
 H(1A) .0486 .8386 .0993 ?
 H(1B) .0470 .7751 .2163 ?
 H(2A) .2252 .7295 .0844 ?
 H(2B) .2037 .6570 .1940 ?
 H(3A) .4016 .5091 .5568 ?
 H(3B) .5137 .4951 .6069 ?
 H(12A) .0875 .3865 .1586 ?
 H(13A) .2117 .2224 .1941 ?
 H(14A) .3940 .2228 .1532 ?
 H(15A) .4555 .3865 .0882 ?
 H(16A) .3303 .5545 .0536 ?
 H(22A) -.1252 .6429 .0457 ?
 H(23A) -.2737 .6252 .1620 ?
 H(24A) -.2495 .5757 .3410 ?
 H(25A) -.0771 .5324 .4094 ?
 H(26A) .0728 .5457 .2954 ?
 H(32A) .0292 .8886 .3710 ?
 H(33A) -.1031 1.0115 .4370 ?
 H(34A) -.1453 1.1954 .3436 ?
 H35A) -.0615 1.2523 .1810 ?
 H(36A) .0736 1.1281 .1183 ?
 H(42A) .3467 1.0064 .1358 ?
 H(43A) .4099 1.1124 -.0192 ?
 H(44A) .3276 1.1282 -.1769 ?
 H(45A) .1765 1.0474 -.1813 ?
 H(46A) .1078 .9501 -.0251 ?
 H(52A) .6583 .5888 .6328 ?
 H(53A) .8312 .6389 .6251 ?
 H(54A) .8771 .7735 .4872 ?
 H(55A) .7480 .8714 .3647 ?
 H(56A) .5749 .8270 .3748 ?
 H(62A) .3437 .5770 .6982 ?
 H(63A) .2804 .6277 .8545 ?
 H(64A) .3120 .7918 .8877 ?
 H(65A) .4038 .9058 .7629 ?
 H(66A) .4687 .8565 .6077 ?