#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/25/4062518.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_4062518
loop_
_publ_author_name
' Laura Turculet '
' Jay D. Feldman '
' T. Don Tilley '
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030686e
_journal_year                    2004
_chemical_formula_moiety         'C31 H58 B Ir P3 Si '
_chemical_formula_sum            'C31 H58 B Ir P3 Si'
_chemical_formula_weight         754.84
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                88.929(1)
_cell_angle_beta                 75.703(1)
_cell_angle_gamma                87.422(1)
_cell_formula_units_Z            2
_cell_length_a                   10.1906(6)
_cell_length_b                   12.8762(8)
_cell_length_c                   14.0826(9)
_cell_measurement_temperature    124.2
_cell_volume                     1788.8(2)
_diffrn_ambient_temperature      124.2
_exptl_crystal_density_diffrn    1.401
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 98 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C31 H58 B Ir P3 Si '
_cod_database_code               4062518
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  -z'
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_occupancy
_atom_site_calc_flag
_atom_site_calc_attached_atom
Ir(1) -0.12736(3) 0.29342(2) -0.22933(2) 0.0284 Uani 1.000 ? ?
P(1) -0.2213(2) 0.2732(2) -0.3666(1) 0.0304 Uani 1.000 ? ?
P(2) -0.3142(2) 0.2129(2) -0.1250(1) 0.0298 Uani 1.000 ? ?
P(3) -0.0106(2) 0.1294(2) -0.2649(1) 0.0274 Uani 1.000 ? ?
Si(1) -0.0282(3) 0.4562(2) -0.2110(3) 0.0286 Uani 0.700 ? ?
Si(2) -0.0543(9) 0.4428(7) -0.1553(7) 0.038(2) Uani 0.300 ? ?
C(1) 0.1499(9) 0.4450(7) -0.1905(7) 0.0494 Uani 1.000 ? ?
C(2) 0.247(1) 0.478(1) -0.2792(9) 0.0857 Uani 1.000 ? ?
C(3) -0.127(1) 0.5394(10) -0.1037(9) 0.048(3) Uani 0.700 ? ?
C(4) -0.069(1) 0.648(1) -0.106(1) 0.047(3) Uani 0.700 ? ?
C(5) -0.3189(7) 0.1568(6) -0.3554(5) 0.0322 Uani 1.000 ? ?
C(6) -0.3349(7) 0.0844(6) -0.1694(5) 0.0263 Uani 1.000 ? ?
C(7) -0.1082(7) 0.0426(5) -0.3192(5) 0.0255 Uani 1.000 ? ?
C(8) -0.3434(7) -0.0482(6) -0.3059(5) 0.0297 Uani 1.000 ? ?
C(9) -0.4567(8) -0.0503(6) -0.3454(5) 0.0292 Uani 1.000 ? ?
C(10) -0.5180(9) -0.1421(7) -0.3562(6) 0.0425 Uani 1.000 ? ?
C(11) -0.4722(9) -0.2343(7) -0.3256(6) 0.0470 Uani 1.000 ? ?
C(12) -0.3614(9) -0.2360(6) -0.2857(6) 0.0472 Uani 1.000 ? ?
C(13) -0.2994(8) -0.1445(6) -0.2764(6) 0.0379 Uani 1.000 ? ?
C(14) -0.3444(9) 0.3791(7) -0.3807(6) 0.0435 Uani 1.000 ? ?
C(15) -0.4214(8) 0.3604(6) -0.4599(6) 0.0429 Uani 1.000 ? ?
C(16) -0.288(1) 0.4880(7) -0.3953(9) 0.0666 Uani 1.000 ? ?
C(17) -0.0893(8) 0.2597(6) -0.4845(5) 0.0360 Uani 1.000 ? ?
C(18) -0.1366(9) 0.2360(8) -0.5756(6) 0.0522 Uani 1.000 ? ?
C(19) 0.008(1) 0.3475(8) -0.5084(6) 0.0558 Uani 1.000 ? ?
C(20) -0.2959(7) 0.1940(7) 0.0031(5) 0.0363 Uani 1.000 ? ?
C(21) -0.3089(10) 0.2949(8) 0.0601(6) 0.0527 Uani 1.000 ? ?
C(22) -0.3824(9) 0.1109(7) 0.0640(6) 0.0430 Uani 1.000 ? ?
C(23) -0.4822(8) 0.2798(6) -0.1190(6) 0.0365 Uani 1.000 ? ?
C(24) -0.4874(9) 0.4000(8) -0.1034(8) 0.0540 Uani 1.000 ? ?
C(25) -0.6011(8) 0.2314(8) -0.0463(7) 0.0529 Uani 1.000 ? ?
C(26) 0.0178(8) 0.0541(6) -0.1582(5) 0.0350 Uani 1.000 ? ?
C(27) 0.0941(9) 0.1108(7) -0.0941(7) 0.0491 Uani 1.000 ? ?
C(28) 0.082(1) -0.0529(8) -0.1795(7) 0.0638 Uani 1.000 ? ?
C(29) 0.1602(8) 0.1359(8) -0.3517(6) 0.0520 Uani 1.000 ? ?
C(30) 0.261(1) 0.1939(9) -0.3193(9) 0.0735 Uani 1.000 ? ?
C(31) 0.2039(10) 0.0547(10) -0.4241(8) 0.0653 Uani 1.000 ? ?
C(32) -0.109(3) 0.579(3) -0.196(2) 0.062(9) Uani 0.300 ? ?
C(33) -0.061(2) 0.667(2) -0.151(2) 0.020(5) Uani 0.300 ? ?
B(1) -0.2747(8) 0.0610(7) -0.2873(6) 0.027(2) Uani 1.000 ? ?
H(1) -0.4930 0.0134 -0.3662 0.0351 Uani 1.000 ? ?
H(2) -0.5927 -0.1403 -0.3853 0.0510 Uani 1.000 ? ?
H(3) -0.5162 -0.2970 -0.3317 0.0564 Uani 1.000 ? ?
H(4) -0.3286 -0.3003 -0.2644 0.0566 Uani 1.000 ? ?
H(5) -0.2225 -0.1476 -0.2494 0.0455 Uani 1.000 ? ?
H(6) -0.4111 0.1765 -0.3277 0.0386 Uani 1.000 ? ?
H(7) -0.3095 0.1307 -0.4197 0.0386 Uani 1.000 ? ?
H(8) -0.2913 0.0356 -0.1345 0.0316 Uani 1.000 ? ?
H(9) -0.4291 0.0731 -0.1540 0.0316 Uani 1.000 ? ?
H(10) -0.0799 0.0505 -0.3884 0.0306 Uani 1.000 ? ?
H(11) -0.0874 -0.0266 -0.3014 0.0306 Uani 1.000 ? ?
H(12) -0.4111 0.3812 -0.3202 0.0522 Uani 1.000 ? ?
H(13) -0.0346 0.2005 -0.4755 0.0432 Uani 1.000 ? ?
H(14) -0.4867 0.4154 -0.4593 0.0515 Uani 1.000 ? ?
H(15) -0.3591 0.3575 -0.5225 0.0515 Uani 1.000 ? ?
H(16) -0.4657 0.2963 -0.4470 0.0515 Uani 1.000 ? ?
H(17) -0.2488 0.5032 -0.3421 0.0799 Uani 1.000 ? ?
H(18) -0.2196 0.4907 -0.4548 0.0799 Uani 1.000 ? ?
H(19) -0.3584 0.5378 -0.3968 0.0799 Uani 1.000 ? ?
H(20) -0.1920 0.2924 -0.5895 0.0627 Uani 1.000 ? ?
H(21) -0.0597 0.2259 -0.6294 0.0627 Uani 1.000 ? ?
H(22) -0.1866 0.1746 -0.5648 0.0627 Uani 1.000 ? ?
H(23) 0.0484 0.3561 -0.4557 0.0670 Uani 1.000 ? ?
H(24) 0.0755 0.3313 -0.5664 0.0670 Uani 1.000 ? ?
H(25) -0.0410 0.4098 -0.5184 0.0670 Uani 1.000 ? ?
H(26) -0.2049 0.1691 -0.0038 0.0435 Uani 1.000 ? ?
H(27) -0.4988 0.2711 -0.1819 0.0438 Uani 1.000 ? ?
H(28) -0.2915 0.2804 0.1224 0.0633 Uani 1.000 ? ?
H(29) -0.2457 0.3420 0.0249 0.0633 Uani 1.000 ? ?
H(30) -0.3983 0.3241 0.0688 0.0633 Uani 1.000 ? ?
H(31) -0.4756 0.1313 0.0733 0.0517 Uani 1.000 ? ?
H(32) -0.3646 0.0467 0.0305 0.0517 Uani 1.000 ? ?
H(33) -0.3612 0.1041 0.1257 0.0517 Uani 1.000 ? ?
H(34) -0.4705 0.4134 -0.0413 0.0648 Uani 1.000 ? ?
H(35) -0.4200 0.4306 -0.1535 0.0648 Uani 1.000 ? ?
H(36) -0.5742 0.4282 -0.1051 0.0648 Uani 1.000 ? ?
H(37) -0.5904 0.2387 0.0184 0.0634 Uani 1.000 ? ?
H(38) -0.6834 0.2661 -0.0515 0.0634 Uani 1.000 ? ?
H(39) -0.6031 0.1600 -0.0606 0.0634 Uani 1.000 ? ?
H(40) -0.0698 0.0442 -0.1171 0.0420 Uani 1.000 ? ?
H(41) 0.1370 0.1884 -0.3942 0.0624 Uani 1.000 ? ?
H(42) 0.0998 0.0687 -0.0394 0.0589 Uani 1.000 ? ?
H(43) 0.1831 0.1244 -0.1319 0.0589 Uani 1.000 ? ?
H(44) 0.0472 0.1749 -0.0725 0.0589 Uani 1.000 ? ?
H(45) 0.0874 -0.0869 -0.1198 0.0766 Uani 1.000 ? ?
H(46) 0.0295 -0.0922 -0.2116 0.0766 Uani 1.000 ? ?
H(47) 0.1713 -0.0481 -0.2206 0.0766 Uani 1.000 ? ?
H(48) 0.2961 0.1521 -0.2741 0.0882 Uani 1.000 ? ?
H(49) 0.3325 0.2098 -0.3743 0.0882 Uani 1.000 ? ?
H(50) 0.2200 0.2560 -0.2886 0.0882 Uani 1.000 ? ?
H(51) 0.2317 -0.0057 -0.3941 0.0784 Uani 1.000 ? ?
H(52) 0.1311 0.0397 -0.4522 0.0784 Uani 1.000 ? ?
H(53) 0.2779 0.0780 -0.4747 0.0784 Uani 1.000 ? ?
H(54) 0.1558 0.4872 -0.1364 0.0593 Uani 1.000 ? ?
H(55) 0.1717 0.3740 -0.1745 0.0593 Uani 1.000 ? ?
H(56) 0.3376 0.4731 -0.2725 0.1028 Uani 1.000 ? ?
H(57) 0.2421 0.4349 -0.3338 0.1028 Uani 1.000 ? ?
H(58) 0.2261 0.5482 -0.2957 0.1028 Uani 1.000 ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir(1) P(1) 2.382(2) ? ? yes
Ir(1) P(2) 2.366(2) ? ? yes
Ir(1) P(3) 2.376(2) ? ? yes
Ir(1) Si(1) 2.413(3) ? ? yes
Ir(1) Si(2) 2.434(8) ? ? yes
P(1) C(5) 1.819(7) ? ? yes
P(1) C(14) 1.853(9) ? ? yes
P(1) C(17) 1.866(8) ? ? yes
P(2) C(6) 1.819(7) ? ? yes
P(2) C(20) 1.869(8) ? ? yes
P(2) C(23) 1.865(8) ? ? yes
P(3) C(7) 1.825(7) ? ? yes
P(3) C(26) 1.849(8) ? ? yes
P(3) C(29) 1.868(8) ? ? yes
Si(1) Si(2) 0.782(8) ? ? yes
Si(1) C(1) 1.905(9) ? ? yes
Si(1) C(3) 1.91(1) ? ? yes
Si(1) C(32) 1.74(4) ? ? yes
Si(2) C(1) 2.02(1) ? ? yes
Si(2) C(3) 1.52(1) ? ? yes
Si(2) C(32) 1.94(4) ? ? yes
C(1) C(2) 1.46(1) ? ? yes
C(3) C(4) 1.54(2) ? ? yes
C(3) C(32) 1.37(3) ? ? yes
C(4) C(32) 1.70(4) ? ? yes
C(4) C(33) 0.67(2) ? ? yes
C(5) B(1) 1.66(1) ? ? yes
C(6) B(1) 1.65(1) ? ? yes
C(7) B(1) 1.65(1) ? ? yes
C(8) C(9) 1.40(1) ? ? yes
C(8) C(13) 1.39(1) ? ? yes
C(8) B(1) 1.65(1) ? ? yes
C(9) C(10) 1.39(1) ? ? yes
C(10) C(11) 1.36(1) ? ? yes
C(11) C(12) 1.38(1) ? ? yes
C(12) C(13) 1.38(1) ? ? yes
C(14) C(15) 1.54(1) ? ? yes
C(14) C(16) 1.53(1) ? ? yes
C(17) C(18) 1.52(1) ? ? yes
C(17) C(19) 1.51(1) ? ? yes
C(20) C(21) 1.52(1) ? ? yes
C(20) C(22) 1.53(1) ? ? yes
C(23) C(24) 1.56(1) ? ? yes
C(23) C(25) 1.53(1) ? ? yes
C(26) C(27) 1.54(1) ? ? yes
C(26) C(28) 1.50(1) ? ? yes
C(29) C(30) 1.46(1) ? ? yes
C(29) C(31) 1.45(1) ? ? yes
C(32) C(33) 1.47(4) ? ? yes
