#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:26:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178510 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/13/4061352.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_4061352
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034177o
_journal_year                    2004
_chemical_formula_sum            'C43 H43 B11 Br6 F Ir P2'
_chemical_formula_weight         1431.28
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.1340(8)
_cell_length_b                   13.3310(3)
_cell_length_c                   25.5320(7)
_cell_measurement_temperature    150(2)
_cell_volume                     11234.4(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.692
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4061352
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.106237(10) 0.32022(3) 0.569935(15) 0.02754(13) Uani 1 1 d . . .
C1 C 0.2302(3) 0.2853(8) 0.7470(5) 0.046(3) Uani 1 1 d . . .
H1 H 0.2538 0.3409 0.7619 0.056 Uiso 1 1 calc R . .
B2 B 0.1802(4) 0.3084(9) 0.7593(5) 0.038(3) Uani 1 1 d . . .
H2 H 0.1689 0.3742 0.7810 0.045 Uiso 1 1 calc R . .
B3 B 0.1978(3) 0.3210(9) 0.6955(5) 0.038(3) Uani 1 1 d . . .
H3 H 0.1981 0.3962 0.6759 0.046 Uiso 1 1 calc R . .
B4 B 0.2363(3) 0.2295(9) 0.6887(5) 0.041(3) Uani 1 1 d . . .
H4 H 0.2620 0.2444 0.6640 0.050 Uiso 1 1 calc R . .
B5 B 0.2439(4) 0.1609(11) 0.7484(6) 0.051(4) Uani 1 1 d . . .
H5 H 0.2744 0.1312 0.7633 0.061 Uiso 1 1 calc R . .
B6 B 0.2089(4) 0.2104(10) 0.7922(5) 0.044(3) Uani 1 1 d . . .
H6 H 0.2164 0.2132 0.8358 0.053 Uiso 1 1 calc R . .
B7 B 0.1530(3) 0.2528(8) 0.7031(4) 0.027(2) Uani 1 1 d . . .
Br7 Br 0.09971(3) 0.30262(7) 0.67341(4) 0.0323(2) Uani 1 1 d . . .
B8 B 0.1870(3) 0.2071(8) 0.6613(4) 0.028(2) Uani 1 1 d . . .
Br8 Br 0.17235(3) 0.20746(7) 0.58429(4) 0.0309(2) Uani 1 1 d . . .
B9 B 0.2151(3) 0.1082(8) 0.6932(5) 0.034(3) Uani 1 1 d . . .
Br9 Br 0.23514(3) -0.00503(8) 0.65424(5) 0.0449(3) Uani 1 1 d . . .
B10 B 0.1991(3) 0.0956(9) 0.7575(5) 0.041(3) Uani 1 1 d . . .
Br10 Br 0.19849(4) -0.03257(9) 0.79367(5) 0.0516(3) Uani 1 1 d . . .
B11 B 0.1594(3) 0.1872(8) 0.7637(4) 0.032(2) Uani 1 1 d . . .
Br11 Br 0.11475(3) 0.16290(8) 0.80746(4) 0.0427(3) Uani 1 1 d . . .
B12 B 0.1628(3) 0.1225(7) 0.7033(4) 0.029(2) Uani 1 1 d . . .
Br12 Br 0.12220(3) 0.02410(7) 0.67964(4) 0.0361(2) Uani 1 1 d . . .
P1 P 0.14160(7) 0.46944(18) 0.55962(10) 0.0299(5) Uani 1 1 d . . .
P2 P 0.06082(7) 0.19313(18) 0.54423(10) 0.0304(5) Uani 1 1 d . . .
C2 C 0.1196(3) 0.5374(7) 0.5005(4) 0.033(2) Uani 1 1 d . . .
C3 C 0.0772(3) 0.5462(7) 0.4922(4) 0.034(2) Uani 1 1 d . . .
H3 H 0.0604 0.5139 0.5153 0.041 Uiso 1 1 calc R . .
C4 C 0.0602(3) 0.6014(8) 0.4508(5) 0.048(3) Uani 1 1 d . . .
H4 H 0.0316 0.6071 0.4455 0.058 Uiso 1 1 calc R . .
C5 C 0.0841(3) 0.6493(8) 0.4162(5) 0.051(3) Uani 1 1 d . . .
H5 H 0.0722 0.6877 0.3876 0.061 Uiso 1 1 calc R . .
C6 C 0.1258(3) 0.6397(9) 0.4245(5) 0.053(3) Uani 1 1 d . . .
H6 H 0.1425 0.6717 0.4010 0.064 Uiso 1 1 calc R . .
C7 C 0.1438(3) 0.5849(8) 0.4660(5) 0.047(3) Uani 1 1 d . . .
H7 H 0.1725 0.5795 0.4711 0.056 Uiso 1 1 calc R . .
C8 C 0.1938(3) 0.4460(7) 0.5456(4) 0.032(2) Uani 1 1 d . . .
C9 C 0.2002(3) 0.3960(7) 0.4978(4) 0.033(2) Uani 1 1 d . . .
H9 H 0.1777 0.3797 0.4737 0.039 Uiso 1 1 calc R . .
C10 C 0.2384(3) 0.3714(8) 0.4866(4) 0.042(2) Uani 1 1 d . . .
H10 H 0.2423 0.3387 0.4544 0.050 Uiso 1 1 calc R . .
C11 C 0.2716(3) 0.3931(8) 0.5213(4) 0.039(2) Uani 1 1 d . . .
H11 H 0.2981 0.3752 0.5131 0.047 Uiso 1 1 calc R . .
C12 C 0.2658(3) 0.4407(8) 0.5676(4) 0.043(3) Uani 1 1 d . . .
H12 H 0.2885 0.4549 0.5919 0.051 Uiso 1 1 calc R . .
C13 C 0.2270(3) 0.4686(7) 0.5794(4) 0.037(2) Uani 1 1 d . . .
H13 H 0.2236 0.5036 0.6111 0.044 Uiso 1 1 calc R . .
C14 C 0.1457(3) 0.5732(7) 0.6087(4) 0.033(2) Uani 1 1 d . . .
C15 C 0.1636(4) 0.6617(8) 0.5945(5) 0.052(3) Uani 1 1 d . . .
H15 H 0.1742 0.6675 0.5612 0.063 Uiso 1 1 calc R . .
C16 C 0.1661(3) 0.7442(8) 0.6303(5) 0.052(3) Uani 1 1 d . . .
H16 H 0.1787 0.8051 0.6215 0.063 Uiso 1 1 calc R . .
C17 C 0.1503(3) 0.7340(8) 0.6764(5) 0.050(3) Uani 1 1 d . . .
H17 H 0.1513 0.7884 0.7005 0.060 Uiso 1 1 calc R . .
C18 C 0.1323(4) 0.6441(8) 0.6891(5) 0.055(3) Uani 1 1 d . . .
H18 H 0.1214 0.6380 0.7221 0.066 Uiso 1 1 calc R . .
C19 C 0.1298(3) 0.5637(8) 0.6552(4) 0.043(3) Uani 1 1 d . . .
H19 H 0.1172 0.5029 0.6645 0.052 Uiso 1 1 calc R . .
C20 C 0.0325(3) 0.1357(7) 0.5937(4) 0.031(2) Uani 1 1 d . . .
C21 C 0.0137(3) 0.2001(7) 0.6279(4) 0.035(2) Uani 1 1 d . . .
H21 H 0.0148 0.2706 0.6229 0.042 Uiso 1 1 calc R . .
C22 C -0.0063(3) 0.1615(9) 0.6686(4) 0.045(3) Uani 1 1 d . . .
H22 H -0.0181 0.2059 0.6921 0.054 Uiso 1 1 calc R . .
C23 C -0.0094(3) 0.0586(9) 0.6756(5) 0.049(3) Uani 1 1 d . . .
H23 H -0.0239 0.0324 0.7030 0.058 Uiso 1 1 calc R . .
C24 C 0.0088(3) -0.0053(8) 0.6420(5) 0.046(3) Uani 1 1 d . . .
H24 H 0.0071 -0.0758 0.6469 0.055 Uiso 1 1 calc R . .
C25 C 0.0296(3) 0.0328(8) 0.6012(4) 0.040(2) Uani 1 1 d . . .
H25 H 0.0418 -0.0120 0.5783 0.048 Uiso 1 1 calc R . .
C26 C 0.0820(3) 0.0893(7) 0.5072(4) 0.033(2) Uani 1 1 d . . .
C27 C 0.1099(3) 0.0249(7) 0.5348(4) 0.038(2) Uani 1 1 d . . .
H27 H 0.1166 0.0326 0.5715 0.046 Uiso 1 1 calc R . .
C28 C 0.1276(3) -0.0517(8) 0.5063(5) 0.044(3) Uani 1 1 d . . .
H28 H 0.1462 -0.0966 0.5244 0.053 Uiso 1 1 calc R . .
C29 C 0.1190(3) -0.0627(9) 0.4541(5) 0.051(3) Uani 1 1 d . . .
H29 H 0.1320 -0.1131 0.4355 0.062 Uiso 1 1 calc R . .
C30 C 0.0919(4) -0.0021(10) 0.4290(5) 0.065(4) Uani 1 1 d . . .
H30 H 0.0850 -0.0116 0.3925 0.078 Uiso 1 1 calc R . .
C31 C 0.0730(4) 0.0768(10) 0.4555(5) 0.059(3) Uani 1 1 d . . .
H31 H 0.0542 0.1201 0.4367 0.071 Uiso 1 1 calc R . .
C32 C 0.0203(3) 0.2355(7) 0.4962(4) 0.034(2) Uani 1 1 d . . .
C33 C -0.0176(3) 0.1900(7) 0.4915(4) 0.037(2) Uani 1 1 d . . .
H33 H -0.0237 0.1394 0.5158 0.045 Uiso 1 1 calc R . .
C34 C -0.0466(3) 0.2173(8) 0.4519(5) 0.049(3) Uani 1 1 d . . .
H34 H -0.0720 0.1839 0.4486 0.059 Uiso 1 1 calc R . .
C35 C -0.0390(3) 0.2928(8) 0.4170(5) 0.051(3) Uani 1 1 d . . .
H35 H -0.0591 0.3101 0.3898 0.061 Uiso 1 1 calc R . .
C36 C -0.0024(3) 0.3434(9) 0.4211(5) 0.057(3) Uani 1 1 d . . .
H36 H 0.0026 0.3964 0.3977 0.068 Uiso 1 1 calc R . .
C37 C 0.0274(3) 0.3141(8) 0.4611(5) 0.048(3) Uani 1 1 d . . .
H37 H 0.0527 0.3480 0.4645 0.058 Uiso 1 1 calc R . .
F1 F 0.2740(6) 0.1726(13) 0.0875(7) 0.076(5) Uani 0.50 1 d P . .
C40 C 0.2621(4) 0.2082(10) 0.0496(8) 0.072(4) Uani 1 1 d . . .
C41 C 0.2369(4) 0.1552(10) 0.0125(7) 0.071(4) Uani 1 1 d . . .
H41 H 0.2282 0.0896 0.0206 0.085 Uiso 1 1 calc R . .
C42 C 0.2246(4) 0.1969(9) -0.0352(8) 0.073(5) Uani 1 1 d . . .
H42 H 0.2067 0.1604 -0.0592 0.087 Uiso 1 1 calc R . .
F2 F 0.0278(6) 0.5408(15) 0.1636(9) 0.104(6) Uani 0.50 1 d P . .
C50 C 0.0182(7) 0.5274(14) 0.2047(7) 0.091(5) Uani 1 1 d . . .
C51 C 0.0400(6) 0.5301(14) 0.2487(9) 0.122(8) Uani 1 1 d . . .
H51 H 0.0687 0.5316 0.2492 0.147 Uiso 1 1 calc R . .
C52 C -0.0210(7) 0.5310(13) 0.2027(7) 0.103(6) Uani 1 1 d . . .
H52 H -0.0369 0.5343 0.1699 0.124 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir P2 2.322(2) . ?
Ir P1 2.335(2) . ?
Ir Br8 2.6554(9) . ?
Ir Br7 2.6799(10) . ?
C1 B3 1.690(17) . ?
C1 B4 1.692(17) . ?
C1 B5 1.719(17) . ?
C1 B6 1.724(17) . ?
C1 B2 1.740(15) . ?
C1 H1 1.1200 . ?
B2 B11 1.765(16) . ?
B2 B6 1.783(17) . ?
B2 B3 1.785(17) . ?
B2 B7 1.786(15) . ?
B2 H2 1.1200 . ?
B3 B7 1.768(14) . ?
B3 B8 1.773(15) . ?
B3 B4 1.785(16) . ?
B3 H3 1.1200 . ?
B4 B8 1.747(14) . ?
B4 B9 1.771(16) . ?
B4 B5 1.78(2) . ?
B4 H4 1.1200 . ?
B5 B10 1.754(18) . ?
B5 B9 1.775(17) . ?
B5 B6 1.806(19) . ?
B5 H5 1.1200 . ?
B6 B11 1.765(16) . ?
B6 B10 1.786(18) . ?
B6 H6 1.1200 . ?
B7 B8 1.730(14) . ?
B7 B12 1.767(14) . ?
B7 B11 1.774(15) . ?
B7 Br7 1.974(9) . ?
B8 B9 1.772(14) . ?
B8 B12 1.792(15) . ?
B8 Br8 1.984(11) . ?
B9 B10 1.776(17) . ?
B9 B12 1.784(14) . ?
B9 Br9 1.956(11) . ?
B10 B12 1.787(15) . ?
B10 B11 1.814(16) . ?
B10 Br10 1.943(12) . ?
B11 B12 1.779(15) . ?
B11 Br11 1.956(11) . ?
B12 Br12 1.939(10) . ?
P1 C8 1.824(9) . ?
P1 C2 1.855(10) . ?
P1 C14 1.863(10) . ?
P2 C20 1.808(10) . ?
P2 C32 1.827(9) . ?
P2 C26 1.848(10) . ?
C2 C7 1.395(14) . ?
C2 C3 1.407(13) . ?
C3 C4 1.368(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(15) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.370(13) . ?
C8 C9 1.422(13) . ?
C9 C10 1.362(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(13) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.347(15) . ?
C14 C15 1.384(13) . ?
C15 C16 1.428(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.336(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(16) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(15) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.390(13) . ?
C20 C21 1.407(14) . ?
C21 C22 1.380(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(15) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.338(16) . ?
C26 C27 1.404(13) . ?
C27 C28 1.411(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.346(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.329(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.424(16) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.390(13) . ?
C32 C37 1.412(15) . ?
C33 C34 1.380(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(16) . ?
C35 H35 0.9500 . ?
C36 C37 1.411(15) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
F1 C40 1.12(2) . ?
C40 C41 1.40(2) . ?
C40 C42 1.40(2) 7 ?
C41 C42 1.37(2) . ?
C41 H41 0.9500 . ?
C42 C40 1.40(2) 7 ?
C42 H42 0.9500 . ?
F2 C50 1.14(2) . ?
C50 C51 1.28(2) . ?
C50 C52 1.30(2) . ?
C51 C52 1.44(3) 2 ?
C51 H51 0.9500 . ?
C52 C51 1.44(3) 2 ?
C52 H52 0.9500 . ?
