#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000699.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_2000699
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1493
_journal_page_last  1495
loop_
_publ_author_name
 'Janik, T.S.'
 'Churchill, M.R.'
 'See, R.F.'
 'Randall, S.L.'
 'McFarland, J.M.'
 'Atwood, J.D.'
_chemical_formula_sum  'C44 H45 Ir1 O1 P2'
_chemical_formula_weight  843.9
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
_symmetry_space_group_name_Hall  ?
_cell_length_a  21.654(3)
_cell_length_b  10.5810(10)
_cell_length_c  16.8200(10)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  3853.8(6)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.455
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1696
_exptl_absorpt_coefficient_mu  3.562
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Ir(1) .90480(10)
       .86930(10)
       1.0000 .0350(10)
 P(1) .98790(10)
      .9796(3) .9499(3) .0360(10)
 P(2) .82610(10)
      .7587(3) 1.0603(3) .0340(10)
 C(1) .8491(7) .9841(16) .9556(10) .061(5)
 O(1) .8153(6) 1.0483(15) .9252(11) .119(7)
 C(2) .9691(6) .7199(13) 1.0387(8) .0454(4)
 C(11) .8018(4) .6275(10) .9929(15) .036(3)
 C(12) .8170(5) .5026(11) 1.0106(9) .035(4)
 C(13) .7984(7) .4138(14) .9567(10) .058(5)
 C(14) .7685(6) .4388(16) .8895(10) .058(5)
 C(15) .7523(7) .5641(16) .8757(11) .063(6)
 C(16) .7701(7) .6575(12) .9261(9) .053(5)
 C(17) .7495(10) .3383(16) .8296(14) .098(9)
 C(21) .8395(6) .6852(12) 1.1588(7) .035(4)
 C(22) .7981(6) .5998(13) 1.1901(8) .048(5)
 C(23) .8064(7) .5492(13) 1.2641(8) .051(5)
 C(24) .8571(7) .5831(15) 1.3097(8) .050(5)
 C(25) .8991(6) .6659(14) 1.2781(8) .053(5)
 C(26) .8906(6) .7174(12) 1.2040(8) .043(4)
 C(27) .8655(10) .529(2)   1.3945(10) .089(9)
 C(31) .7535(6) .8428(12) 1.0777(7) .036(4)
 C(32) .6962(6) .7849(13) 1.0745(10) .056(5)
 C(33) .6420(7) .8523(16) 1.0871(10) .059(6)
 C(34) .6450(7) .9812(17) 1.1037(10) .047(5)
 C(35) .6996(7) 1.0351(16) 1.1109(10) .061(6)
 C(36) .7543(6) .9692(13) 1.0974(9) .048(5)
 C(37) .5842(8) 1.0547(19) 1.1099(12) .080(7)
 C(41) 1.0314(6) .9107(12) .8666(8) .042(4)
 C(42) 1.0231(7) .7871(13) .8451(9) .055(5)
 C(43) 1.0540(8) .7377(15) .7808(10) .070(6)
 C(44) 1.0940(7) .8092(15) .7341(9) .059(5)
 C(45) 1.1030(7) .9315(15) .7565(9) .055(5)
 C(46) 1.0721(7) .9849(17) .8205(9) .055(5)
 C(47) 1.1256(11) .753(2)   .6642(11) .092(8)
 C(51) 1.0457(6) 1.0142(12) 1.0284(7) .036(4)
 C(52) 1.0228(6) 1.0355(15) 1.1036(9) .051(5)
 C(53) 1.0602(7) 1.0727(15) 1.1640(8) .054(5)
 C(54) 1.1218(7) 1.0933(12) 1.1541(9) .047(5)
 C(55) 1.1438(7) 1.0713(13) 1.0757(11) .057(6)
 C(56) 1.1076(6) 1.0301(14) 1.0128(12) .060(7)
 C(57) 1.1611(8) 1.1358(16) 1.2217(10) .074(6)
 C(61) .9708(5) 1.1369(12) .9127(8) .039(4)
 C(62) .9417(6) 1.1520(14) .8390(8) .049(5)
 C(63) .9248(7) 1.2704(14) .8103(10) .057(5)
 C(64) .9357(6) 1.3777(14) .8572(10) .052(5)
 C(65) .9619(6) 1.3615(13) .9276(9) .050(5)
 C(66) .9790(7) 1.2456(13) .9578(10) .052(5)
 C(67) .9148(8) 1.5081(5) .8267(11) .071(6)
 H(2C) .9723 .7196 1.0956 .19(7)
 H(2A) 1.0090 .7344 1.0155 .19(7)
 H(2B) .9544 .6394 1.0203 .19(7)
 H(12A) .8392 .4802 1.0580 .17(10)
 H(13A) .8074 .3271 .9688 .10(6)
 H(15A) .7299 .5850 .8283 .14(9)
 H(16A) .7592 .7439 .9156 .03(3)
 H(17A) .7647 .2580 .8474 .13(5)
 H(17B) .7052 .3357 .8268 .13(5)
 H(17C) .7660 .3567 .7779 .13(5)
 H(22A) .7625 .5759 1.1595 .04(4)
 H(23A) .7770 .4898 1.2849 .05(4)
 H(25A) .9349 .6876 1.3089 .03(3)
 H(26A) .9204 .7759 1.1831 .02(3)
 H(27A) .9030 .5614 1.4170 .08(3)
 H(27B) .8313 .5523 1.4275 .08(3)
 H(27C) .8680 .4384 1.3912 .08(3)
 H(32A) .6940 .6970 1.0607 .06(4)
 H(33A) .6028 .8098 1.0858 .07(5)
 H(35A) .7011 1.1221 1.1268 .09(6)
 H(36A) .7931 1.0130 1.0998 .04(4)
 H(37A) .5929 1.1413 1.1227 .15(6)
 H(37B) .5637 1.0504 1.0594 .15(6)
 H(37C) .5581 1.0190 1.1502 .15(6)
 H(42A) .9944 .7357 .8741 .05(4)
 H(43A) 1.0483 .6501 .7679 .14(9)
 H(45A) 1.1305 .9832 .7257 .07(5)
 H(46A) 1.0798 1.0708 .8359 .19(14)
 H(47A) 1.1505 .8168 .6397 .25(10)
 H(47B) 1.1516 .6850 .6822 .25(10)
 H(47C) 1.0964 .7206 .6262 .25(10)
 H(52A) .9800 1.0183 1.1136 .07(5)
 H(53A) 1.0425 1.0886 1.2154 .01(2)
 H(55A) 1.1870 1.0847 1.0661 .02(3)
 H(56A) 1.1244 1.0148 .9609 .09(7)
 H(57A) 1.1360 1.1438 1.2685 .14(5)
 H(57B) 1.1934 1.0754 1.2313 .14(5)
 H(57C) 1.1790 1.2163 1.2090 .14(5)
 H(62A) .9328 1.0785 .8075 .06(4)
 H(63A) .9070 1.2800 .7584 .05(4)
 H(65A) .9697 1.4355 .9590 .03(3)
 H(66A) .9970 1.2396 1.0098 .08(6)
 H(67A) .9254 1.5711 .8655 .11(4)
 H(67B) .9353 1.5265 .7775 .11(4)
 H(67C) .8709 1.5082 .8185 .11(4)