#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300725.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_4300725
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051975t
_journal_year                    2006
_chemical_formula_sum            'C48 H40 B Ir N7 O P S3'
_chemical_formula_weight         1061.03
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.8790(10)
_cell_angle_beta                 110.7850(10)
_cell_angle_gamma                113.1320(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2427(7)
_cell_length_b                   14.2180(8)
_cell_length_c                   16.4254(10)
_cell_measurement_temperature    243(2)
_cell_volume                     2358.9(2)
_diffrn_ambient_temperature      243(2)
_exptl_crystal_density_diffrn    1.494
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4300725
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.298139(9) 0.792901(7) -0.296926(6) 0.02861(4) Uani 1 1 d . . .
H H -0.273(4) 0.904(3) -0.288(3) 0.063(11) Uiso 1 1 d . . .
P P -0.51619(6) 0.74812(5) -0.31038(5) 0.03166(13) Uani 1 1 d . . .
S1 S -0.30429(7) 0.61629(5) -0.29645(6) 0.04179(16) Uani 1 1 d . . .
S2 S -0.38979(7) 0.75272(7) -0.46072(5) 0.04301(16) Uani 1 1 d . . .
S3 S -0.06019(8) 1.08826(6) -0.31345(5) 0.04154(15) Uani 1 1 d . . .
B B -0.1084(3) 0.8413(2) -0.3022(2) 0.0331(6) Uani 1 1 d . . .
N11 N -0.0668(2) 0.75063(18) -0.28669(18) 0.0403(5) Uani 1 1 d . . .
N12 N -0.0853(3) 0.5919(2) -0.2824(2) 0.0531(7) Uani 1 1 d . . .
N21 N -0.1262(2) 0.84656(17) -0.40089(16) 0.0352(5) Uani 1 1 d . . .
N22 N -0.2283(3) 0.81472(19) -0.54804(16) 0.0416(5) Uani 1 1 d . . .
N31 N 0.0116(2) 0.94793(17) -0.23267(15) 0.0329(4) Uani 1 1 d . . .
N32 N 0.1353(2) 1.11610(19) -0.15264(16) 0.0405(5) Uani 1 1 d . . .
O O -0.1466(3) 0.8825(3) -0.09664(17) 0.0784(9) Uani 1 1 d . . .
C1 C -0.2079(3) 0.8451(3) -0.1739(2) 0.0436(6) Uani 1 1 d . . .
C11 C -0.1482(3) 0.6534(2) -0.2871(2) 0.0386(6) Uani 1 1 d . . .
C12 C 0.0486(3) 0.7499(3) -0.2818(3) 0.0618(10) Uani 1 1 d . . .
H12A H 0.1216 0.8076 -0.2808 0.074 Uiso 1 1 calc R . .
C13 C 0.0379(4) 0.6538(3) -0.2787(4) 0.0742(13) Uani 1 1 d . . .
H13A H 0.1021 0.6317 -0.2748 0.089 Uiso 1 1 calc R . .
C14 C -0.1323(3) 0.4811(3) -0.2835(3) 0.0522(8) Uani 1 1 d . . .
C15 C -0.2570(4) 0.4057(3) -0.3421(3) 0.0530(8) Uani 1 1 d . . .
H15A H -0.3172 0.4258 -0.3795 0.064 Uiso 1 1 calc R . .
C16 C -0.2941(4) 0.2986(3) -0.3460(3) 0.0622(9) Uani 1 1 d . . .
H16A H -0.3798 0.2466 -0.3864 0.075 Uiso 1 1 calc R . .
C17 C -0.2084(4) 0.2684(3) -0.2925(3) 0.0699(11) Uani 1 1 d . . .
H17A H -0.2353 0.1961 -0.2947 0.084 Uiso 1 1 calc R . .
C18 C -0.0819(5) 0.3437(4) -0.2349(4) 0.0858(15) Uani 1 1 d . . .
H18A H -0.0217 0.3226 -0.1988 0.103 Uiso 1 1 calc R . .
C19 C -0.0425(4) 0.4510(3) -0.2301(4) 0.0784(13) Uani 1 1 d . . .
H19A H 0.0441 0.5026 -0.1910 0.094 Uiso 1 1 calc R . .
C21 C -0.2448(3) 0.8053(2) -0.47069(18) 0.0353(5) Uani 1 1 d . . .
C22 C -0.0318(3) 0.8834(2) -0.4342(2) 0.0452(7) Uani 1 1 d . . .
H22A H 0.0599 0.9164 -0.3994 0.054 Uiso 1 1 calc R . .
C23 C -0.0940(3) 0.8638(2) -0.5245(2) 0.0473(7) Uani 1 1 d . . .
H23A H -0.0542 0.8801 -0.5643 0.057 Uiso 1 1 calc R . .
C24 C -0.3312(3) 0.7810(2) -0.6383(2) 0.0458(7) Uani 1 1 d . . .
C25 C -0.3305(4) 0.8547(3) -0.6872(3) 0.0674(11) Uani 1 1 d . . .
H25A H -0.2646 0.9260 -0.6613 0.081 Uiso 1 1 calc R . .
C26 C -0.4287(6) 0.8221(4) -0.7750(3) 0.0863(15) Uani 1 1 d . . .
H26A H -0.4288 0.8716 -0.8088 0.104 Uiso 1 1 calc R . .
C27 C -0.5248(5) 0.7190(4) -0.8125(3) 0.0752(12) Uani 1 1 d . . .
H27A H -0.5910 0.6979 -0.8718 0.090 Uiso 1 1 calc R . .
C28 C -0.5252(4) 0.6453(3) -0.7637(3) 0.0720(12) Uani 1 1 d . . .
H28A H -0.5915 0.5742 -0.7898 0.086 Uiso 1 1 calc R . .
C29 C -0.4283(4) 0.6759(3) -0.6767(2) 0.0583(9) Uani 1 1 d . . .
H29A H -0.4281 0.6258 -0.6436 0.070 Uiso 1 1 calc R . .
C31 C 0.0301(3) 1.0494(2) -0.23394(17) 0.0321(5) Uani 1 1 d . . .
C32 C 0.1026(3) 0.9532(2) -0.1495(2) 0.0446(7) Uani 1 1 d . . .
H32A H 0.1098 0.8947 -0.1310 0.054 Uiso 1 1 calc R . .
C33 C 0.1782(3) 1.0557(3) -0.1004(2) 0.0492(7) Uani 1 1 d . . .
H33A H 0.2472 1.0818 -0.0417 0.059 Uiso 1 1 calc R . .
C34 C 0.1878(3) 1.2296(2) -0.1217(2) 0.0454(7) Uani 1 1 d . . .
C35 C 0.2353(4) 1.2951(3) -0.1705(3) 0.0625(9) Uani 1 1 d . . .
H35A H 0.2302 1.2658 -0.2265 0.075 Uiso 1 1 calc R . .
C36 C 0.2910(5) 1.4053(3) -0.1357(4) 0.0845(14) Uani 1 1 d . . .
H36A H 0.3242 1.4504 -0.1683 0.101 Uiso 1 1 calc R . .
C37 C 0.2977(6) 1.4481(3) -0.0550(4) 0.0951(17) Uani 1 1 d . . .
H37A H 0.3349 1.5224 -0.0325 0.114 Uiso 1 1 calc R . .
C38 C 0.2507(6) 1.3837(4) -0.0064(3) 0.0941(17) Uani 1 1 d . . .
H38A H 0.2567 1.4139 0.0496 0.113 Uiso 1 1 calc R . .
C39 C 0.1935(5) 1.2728(3) -0.0402(3) 0.0677(11) Uani 1 1 d . . .
H39A H 0.1594 1.2281 -0.0077 0.081 Uiso 1 1 calc R . .
C41 C -0.5272(3) 0.7787(2) -0.20318(19) 0.0396(6) Uani 1 1 d . . .
C42 C -0.5771(4) 0.8464(3) -0.1848(2) 0.0609(9) Uani 1 1 d . . .
H42A H -0.6028 0.8823 -0.2270 0.073 Uiso 1 1 calc R . .
C43 C -0.5893(5) 0.8613(5) -0.1032(3) 0.0853(15) Uani 1 1 d . . .
H43A H -0.6224 0.9078 -0.0908 0.102 Uiso 1 1 calc R . .
C44 C -0.5536(4) 0.8090(5) -0.0420(3) 0.0853(16) Uani 1 1 d . . .
H44A H -0.5641 0.8182 0.0118 0.102 Uiso 1 1 calc R . .
C45 C -0.5021(4) 0.7424(4) -0.0584(3) 0.0708(12) Uani 1 1 d . . .
H45A H -0.4773 0.7067 -0.0158 0.085 Uiso 1 1 calc R . .
C46 C -0.4868(3) 0.7281(3) -0.1381(2) 0.0530(8) Uani 1 1 d . . .
H46A H -0.4492 0.6843 -0.1482 0.064 Uiso 1 1 calc R . .
C51 C -0.5929(3) 0.8190(2) -0.37820(18) 0.0385(6) Uani 1 1 d . . .
C52 C -0.7249(3) 0.7724(3) -0.4384(3) 0.0579(9) Uani 1 1 d . . .
H52A H -0.7800 0.7007 -0.4458 0.069 Uiso 1 1 calc R . .
C53 C -0.7768(4) 0.8310(4) -0.4880(3) 0.0716(12) Uani 1 1 d . . .
H53A H -0.8665 0.7981 -0.5290 0.086 Uiso 1 1 calc R . .
C54 C -0.7003(4) 0.9339(4) -0.4780(3) 0.0694(11) Uani 1 1 d . . .
H54A H -0.7364 0.9730 -0.5110 0.083 Uiso 1 1 calc R . .
C55 C -0.5691(5) 0.9813(4) -0.4191(4) 0.0820(14) Uani 1 1 d . . .
H55A H -0.5153 1.0530 -0.4125 0.098 Uiso 1 1 calc R . .
C56 C -0.5145(4) 0.9249(3) -0.3691(3) 0.0643(10) Uani 1 1 d . . .
H56A H -0.4244 0.9584 -0.3291 0.077 Uiso 1 1 calc R . .
C61 C -0.6432(3) 0.6087(2) -0.3620(2) 0.0410(6) Uani 1 1 d . . .
C62 C -0.7438(4) 0.5630(3) -0.3356(3) 0.0777(14) Uani 1 1 d . . .
H62A H -0.7428 0.6019 -0.2852 0.093 Uiso 1 1 calc R . .
C63 C -0.8459(5) 0.4605(4) -0.3828(4) 0.0969(19) Uani 1 1 d . . .
H63A H -0.9135 0.4308 -0.3644 0.116 Uiso 1 1 calc R . .
C64 C -0.8482(4) 0.4027(3) -0.4560(3) 0.0732(12) Uani 1 1 d . . .
H64A H -0.9197 0.3352 -0.4899 0.088 Uiso 1 1 calc R . .
C65 C -0.7457(4) 0.4437(3) -0.4797(3) 0.0573(9) Uani 1 1 d . . .
H65A H -0.7450 0.4027 -0.5281 0.069 Uiso 1 1 calc R . .
C66 C -0.6424(3) 0.5461(2) -0.4322(2) 0.0441(6) Uani 1 1 d . . .
H66A H -0.5716 0.5729 -0.4479 0.053 Uiso 1 1 calc R . .
N1S N -0.3442(15) 1.0918(16) -0.0930(13) 0.170(3) Uiso 0.391(7) 1 d PD A 1
C1S C -0.2519(16) 1.100(2) -0.1017(17) 0.170(3) Uiso 0.391(7) 1 d PD A 1
C2S C -0.133(2) 1.108(2) -0.109(2) 0.170(3) Uiso 0.391(7) 1 d PD A 1
H10B H -0.0967 1.0700 -0.0716 0.256 Uiso 0.391(7) 1 calc PR A 1
H10C H -0.0683 1.1828 -0.0894 0.256 Uiso 0.391(7) 1 calc PR A 1
H10A H -0.1547 1.0780 -0.1721 0.256 Uiso 0.391(7) 1 calc PR A 1
N2S N -0.1836(13) 1.1143(13) -0.1038(11) 0.170(3) Uiso 0.609(7) 1 d PD A 2
C3S C -0.1597(12) 1.1841(12) -0.0466(10) 0.170(3) Uiso 0.609(7) 1 d PD A 2
C4S C -0.1081(15) 1.2762(12) 0.0302(10) 0.170(3) Uiso 0.609(7) 1 d PD A 2
H10F H -0.1418 1.3249 0.0093 0.256 Uiso 0.609(7) 1 calc PR A 2
H10E H -0.0126 1.3123 0.0558 0.256 Uiso 0.609(7) 1 calc PR A 2
H10D H -0.1356 1.2523 0.0761 0.256 Uiso 0.609(7) 1 calc PR A 2
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 H 1.46(4) . ?
Ir C1 1.822(3) . ?
Ir B 2.186(3) . ?
Ir P 2.4078(7) . ?
Ir S2 2.4212(7) . ?
Ir S1 2.4833(7) . ?
P C61 1.835(3) . ?
P C41 1.835(3) . ?
P C51 1.836(3) . ?
S1 C11 1.714(3) . ?
S2 C21 1.710(3) . ?
S3 C31 1.684(3) . ?
B N31 1.570(3) . ?
B N21 1.570(4) . ?
B N11 1.574(4) . ?
N11 C11 1.347(4) . ?
N11 C12 1.390(4) . ?
N12 C11 1.365(4) . ?
N12 C13 1.391(4) . ?
N12 C14 1.445(4) . ?
N21 C21 1.334(4) . ?
N21 C22 1.394(3) . ?
N22 C21 1.367(3) . ?
N22 C23 1.391(4) . ?
N22 C24 1.439(4) . ?
N31 C31 1.373(3) . ?
N31 C32 1.395(4) . ?
N32 C31 1.379(3) . ?
N32 C33 1.392(4) . ?
N32 C34 1.436(4) . ?
O C1 1.152(4) . ?
C12 C13 1.328(5) . ?
C14 C15 1.365(5) . ?
C14 C19 1.387(5) . ?
C15 C16 1.394(5) . ?
C16 C17 1.356(6) . ?
C17 C18 1.375(6) . ?
C18 C19 1.392(6) . ?
C22 C23 1.344(5) . ?
C24 C25 1.382(5) . ?
C24 C29 1.387(5) . ?
C25 C26 1.391(6) . ?
C26 C27 1.363(7) . ?
C27 C28 1.383(6) . ?
C28 C29 1.379(5) . ?
C32 C33 1.342(4) . ?
C34 C39 1.379(5) . ?
C34 C35 1.381(5) . ?
C35 C36 1.395(5) . ?
C36 C37 1.362(8) . ?
C37 C38 1.366(8) . ?
C38 C39 1.402(6) . ?
C41 C42 1.387(4) . ?
C41 C46 1.403(5) . ?
C42 C43 1.405(5) . ?
C43 C44 1.361(7) . ?
C44 C45 1.381(7) . ?
C45 C46 1.391(5) . ?
C51 C52 1.385(4) . ?
C51 C56 1.388(5) . ?
C52 C53 1.397(5) . ?
C53 C54 1.345(6) . ?
C54 C55 1.373(6) . ?
C55 C56 1.390(5) . ?
C61 C66 1.387(4) . ?
C61 C62 1.391(5) . ?
C62 C63 1.392(5) . ?
C63 C64 1.371(6) . ?
C64 C65 1.372(6) . ?
C65 C66 1.396(4) . ?
N1S C1S 1.1540(10) . ?
C1S C2S 1.4642(9) . ?
N2S C3S 1.1571(10) . ?
C3S C4S 1.4662(10) . ?
