#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:47:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178755 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100959.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_4100959
loop_
_publ_author_name
'Li, Lei'
'Narducci Sarjeant, Amy A.'
'Vance, Michael A.'
'Zakharov, Lev. N.'
'Rheingold, Arnold L.'
'Solomon, Edward I.'
'Karlin, Kenneth D.'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C63 H64 Cl2 Ir N O2 P2'
_chemical_formula_weight         1192.19
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.491(3)
_cell_length_b                   13.557(3)
_cell_length_c                   15.658(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2623.6(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.509
_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      'P 21'
_cod_database_code               4100959
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Ir1 Ir 0.511546(15) 0.21220(2) 0.774950(12) 0.02148(6) Uani 1 1 d . . .
P1 P 0.36255(12) 0.18392(9) 0.79820(10) 0.0204(4) Uani 1 1 d . . .
P2 P 0.49355(14) 0.34510(12) 0.66858(12) 0.0245(4) Uani 1 1 d . . .
O1 O 0.3509(3) 0.0679(3) 0.8292(3) 0.0237(9) Uani 1 1 d . . .
O2 O 0.2346(3) 0.1964(3) 0.7230(2) 0.0248(10) Uani 1 1 d . . .
N1 N 0.3581(4) 0.2568(3) 0.8803(3) 0.0215(10) Uani 1 1 d . . .
C1 C 0.6452(5) 0.1465(4) 0.8872(4) 0.0281(14) Uani 1 1 d . . .
H1A H 0.6624 0.1802 0.9483 0.034 Uiso 1 1 calc R . .
C2 C 0.6861(4) 0.1992(7) 0.8275(4) 0.0299(15) Uani 1 1 d . . .
H2A H 0.7266 0.2610 0.8550 0.036 Uiso 1 1 calc R . .
C3 C 0.7276(5) 0.1434(5) 0.7646(5) 0.0343(15) Uani 1 1 d . . .
H3A H 0.7849 0.1831 0.7568 0.041 Uiso 1 1 calc R . .
H3B H 0.7609 0.0810 0.7957 0.041 Uiso 1 1 calc R . .
C4 C 0.6417(5) 0.1198(5) 0.6693(5) 0.0371(16) Uani 1 1 d . . .
H4A H 0.6597 0.0559 0.6484 0.045 Uiso 1 1 calc R . .
H4B H 0.6435 0.1710 0.6249 0.045 Uiso 1 1 calc R . .
C5 C 0.5267(6) 0.1138(5) 0.6654(5) 0.0325(17) Uani 1 1 d . . .
H5A H 0.4674 0.1202 0.6018 0.039 Uiso 1 1 calc R . .
C6 C 0.5034(5) 0.0528(4) 0.7272(4) 0.0281(14) Uani 1 1 d . . .
H6A H 0.4283 0.0252 0.7004 0.034 Uiso 1 1 calc R . .
C7 C 0.5850(5) -0.0140(4) 0.7977(4) 0.0338(15) Uani 1 1 d . . .
H7A H 0.6404 -0.0337 0.7744 0.041 Uiso 1 1 calc R . .
H7B H 0.5482 -0.0746 0.8051 0.041 Uiso 1 1 calc R . .
C8 C 0.6413(6) 0.0370(5) 0.8937(5) 0.0394(16) Uani 1 1 d . . .
H8A H 0.6022 0.0195 0.9333 0.047 Uiso 1 1 calc R . .
H8B H 0.7160 0.0115 0.9246 0.047 Uiso 1 1 calc R . .
C9 C 0.2593(5) 0.0316(4) 0.8375(4) 0.0231(13) Uani 1 1 d . . .
C10 C 0.1670(5) 0.0138(4) 0.7587(4) 0.0256(13) Uani 1 1 d . . .
C11 C 0.0725(5) -0.0219(4) 0.7692(4) 0.0276(14) Uani 1 1 d . . .
C12 C -0.0281(5) -0.0337(4) 0.6937(5) 0.0345(15) Uani 1 1 d . . .
H12A H -0.0351 -0.0174 0.6325 0.041 Uiso 1 1 calc R . .
C13 C -0.1170(6) -0.0684(5) 0.7071(6) 0.0462(18) Uani 1 1 d . . .
H13A H -0.1842 -0.0754 0.6550 0.055 Uiso 1 1 calc R . .
C14 C -0.1100(6) -0.0933(6) 0.7950(6) 0.052(2) Uani 1 1 d . . .
H14A H -0.1715 -0.1185 0.8029 0.063 Uiso 1 1 calc R . .
C15 C -0.0138(6) -0.0814(5) 0.8706(6) 0.0458(19) Uani 1 1 d . . .
H15A H -0.0096 -0.0979 0.9309 0.055 Uiso 1 1 calc R . .
C16 C 0.0795(6) -0.0450(4) 0.8606(5) 0.0347(16) Uani 1 1 d . . .
C17 C 0.1787(6) -0.0297(4) 0.9384(4) 0.0348(15) Uani 1 1 d . . .
H17A H 0.1845 -0.0469 0.9991 0.042 Uiso 1 1 calc R . .
C18 C 0.2659(5) 0.0093(4) 0.9275(4) 0.0307(14) Uani 1 1 d . . .
H18A H 0.3310 0.0214 0.9804 0.037 Uiso 1 1 calc R . .
C19 C 0.1996(5) 0.1275(4) 0.6503(4) 0.0240(13) Uani 1 1 d . . .
C20 C 0.1668(5) 0.0355(4) 0.6658(4) 0.0235(13) Uani 1 1 d . . .
C21 C 0.1416(5) -0.0363(5) 0.5934(5) 0.0270(15) Uani 1 1 d . . .
C22 C 0.1162(5) -0.1360(5) 0.6041(5) 0.0366(16) Uani 1 1 d . . .
H22A H 0.1146 -0.1569 0.6615 0.044 Uiso 1 1 calc R . .
C23 C 0.0944(6) -0.2009(5) 0.5346(5) 0.050(2) Uani 1 1 d . . .
H23A H 0.0758 -0.2666 0.5434 0.060 Uiso 1 1 calc R . .
C24 C 0.0980(7) -0.1756(6) 0.4505(5) 0.058(2) Uani 1 1 d . . .
H24A H 0.0830 -0.2237 0.4029 0.069 Uiso 1 1 calc R . .
C25 C 0.1234(6) -0.0802(6) 0.4355(5) 0.0467(19) Uani 1 1 d . . .
H25A H 0.1259 -0.0627 0.3777 0.056 Uiso 1 1 calc R . .
C26 C 0.1457(5) -0.0089(5) 0.5067(4) 0.0336(15) Uani 1 1 d . . .
C27 C 0.1732(5) 0.0889(5) 0.4941(4) 0.0362(16) Uani 1 1 d . . .
H27A H 0.1738 0.1081 0.4359 0.043 Uiso 1 1 calc R . .
C28 C 0.1990(5) 0.1561(5) 0.5645(4) 0.0318(14) Uani 1 1 d . . .
H28A H 0.2164 0.2221 0.5552 0.038 Uiso 1 1 calc R . .
C29 C 0.5221(5) 0.3289(4) 0.8714(4) 0.0241(13) Uani 1 1 d . . .
H29A H 0.5992 0.3387 0.9128 0.029 Uiso 1 1 calc R . .
H29B H 0.4959 0.3906 0.8356 0.029 Uiso 1 1 calc R . .
C30 C 0.4580(5) 0.3123(4) 0.9330(4) 0.0246(13) Uani 1 1 d . . .
H30A H 0.4354 0.3788 0.9462 0.030 Uiso 1 1 calc R . .
C31 C 0.5238(6) 0.2647(6) 1.0269(5) 0.0228(17) Uani 1 1 d . . .
C32 C 0.5768(6) 0.3260(5) 1.1041(5) 0.0292(17) Uani 1 1 d . . .
H32A H 0.5727 0.3956 1.0961 0.035 Uiso 1 1 calc R . .
C33 C 0.6347(6) 0.2869(5) 1.1915(5) 0.0363(18) Uani 1 1 d . . .
H33A H 0.6683 0.3300 1.2430 0.044 Uiso 1 1 calc R . .
C34 C 0.6444(6) 0.1862(4) 1.2052(5) 0.0353(19) Uani 1 1 d . . .
H34A H 0.6854 0.1596 1.2652 0.042 Uiso 1 1 calc R . .
C35 C 0.5932(6) 0.1249(6) 1.1299(5) 0.0316(18) Uani 1 1 d . . .
H35A H 0.5981 0.0554 1.1382 0.038 Uiso 1 1 calc R . .
C36 C 0.5350(7) 0.1639(6) 1.0426(6) 0.0282(19) Uani 1 1 d . . .
H36A H 0.5016 0.1203 0.9916 0.034 Uiso 1 1 calc R . .
C37 C 0.2608(5) 0.2745(4) 0.9003(4) 0.0259(13) Uani 1 1 d . B .
H37A H 0.2082 0.2207 0.8685 0.031 Uiso 1 1 calc R . .
C38 C 0.2045(5) 0.3726(4) 0.8582(4) 0.0289(14) Uani 1 1 d . B .
H38A H 0.2058 0.4162 0.9093 0.035 Uiso 1 1 calc R . .
H38B H 0.2459 0.4056 0.8266 0.035 Uiso 1 1 calc R . .
C39 C 0.0878(5) 0.3596(5) 0.7888(5) 0.0402(17) Uani 1 1 d . . .
H39A H 0.0898 0.3420 0.7281 0.048 Uiso 1 1 calc R A 1
H39B H 0.0526 0.4251 0.7806 0.048 Uiso 1 1 calc R A 1
C40 C 0.0127(13) 0.2854(12) 0.8069(10) 0.037(4) Uani 0.60 1 d P B 1
H40A H -0.0606 0.2932 0.7571 0.044 Uiso 0.60 1 calc PR B 1
H40B H 0.0379 0.2182 0.8009 0.044 Uiso 0.60 1 calc PR B 1
C41 C 0.0034(10) 0.2917(12) 0.8987(8) 0.044(3) Uani 0.60 1 d P B 1
H41A H -0.0703 0.2703 0.8895 0.053 Uiso 0.60 1 calc PR B 1
H41B H 0.0107 0.3618 0.9179 0.053 Uiso 0.60 1 calc PR B 1
C40' C 0.010(2) 0.3252(17) 0.834(2) 0.052(9) Uani 0.40 1 d P B 2
H40C H 0.0169 0.3721 0.8850 0.062 Uiso 0.40 1 calc PR B 2
H40D H -0.0652 0.3303 0.7869 0.062 Uiso 0.40 1 calc PR B 2
C41' C 0.0259(12) 0.2222(17) 0.8745(12) 0.035(4) Uani 0.40 1 d P B 2
H41C H 0.0682 0.1822 0.8480 0.042 Uiso 0.40 1 calc PR B 2
H41D H -0.0451 0.1899 0.8587 0.042 Uiso 0.40 1 calc PR B 2
C42 C 0.0872(5) 0.2298(7) 0.9815(5) 0.047(2) Uani 1 1 d . . .
H42A H 0.0552 0.2132 1.0266 0.057 Uiso 1 1 calc R B 1
H42B H 0.1036 0.1674 0.9570 0.057 Uiso 1 1 calc R B 1
C43 C 0.1904(5) 0.2875(4) 1.0303(5) 0.0343(15) Uani 1 1 d . B .
H43A H 0.2149 0.2762 1.0981 0.041 Uiso 1 1 calc R . .
H43B H 0.1726 0.3585 1.0191 0.041 Uiso 1 1 calc R . .
C44 C 0.2854(5) 0.2667(4) 1.0044(4) 0.0300(14) Uani 1 1 d . . .
H44A H 0.3124 0.1994 1.0257 0.036 Uiso 1 1 calc R B .
H44B H 0.3444 0.3135 1.0386 0.036 Uiso 1 1 calc R . .
C45 C 0.5998(5) 0.4378(4) 0.7227(4) 0.0285(14) Uani 1 1 d . . .
C46 C 0.7061(5) 0.4162(5) 0.7398(4) 0.0354(15) Uani 1 1 d . . .
H46A H 0.7233 0.3535 0.7222 0.042 Uiso 1 1 calc R . .
C47 C 0.7887(5) 0.4841(5) 0.7823(5) 0.0395(16) Uani 1 1 d . . .
H47A H 0.8611 0.4686 0.7922 0.047 Uiso 1 1 calc R . .
C48 C 0.7641(6) 0.5746(5) 0.8101(4) 0.0442(18) Uani 1 1 d . . .
H48A H 0.8195 0.6220 0.8381 0.053 Uiso 1 1 calc R . .
C49 C 0.6591(6) 0.5956(5) 0.7971(4) 0.0382(16) Uani 1 1 d . . .
H49A H 0.6426 0.6564 0.8186 0.046 Uiso 1 1 calc R . .
C50 C 0.5776(5) 0.5280(4) 0.7528(4) 0.0306(14) Uani 1 1 d . . .
H50A H 0.5052 0.5438 0.7427 0.037 Uiso 1 1 calc R . .
C51 C 0.4987(5) 0.3242(4) 0.5536(4) 0.0308(14) Uani 1 1 d . . .
C52 C 0.4150(5) 0.2684(5) 0.4896(4) 0.0367(16) Uani 1 1 d . . .
H52A H 0.3587 0.2449 0.5061 0.044 Uiso 1 1 calc R . .
C53 C 0.4127(6) 0.2468(5) 0.4023(5) 0.0427(19) Uani 1 1 d . . .
H53A H 0.3556 0.2080 0.3598 0.051 Uiso 1 1 calc R . .
C54 C 0.4931(7) 0.2815(5) 0.3773(5) 0.0486(19) Uani 1 1 d . . .
H54A H 0.4921 0.2661 0.3178 0.058 Uiso 1 1 calc R . .
C55 C 0.5756(6) 0.3391(5) 0.4391(5) 0.0408(17) Uani 1 1 d . . .
H55A H 0.6307 0.3640 0.4218 0.049 Uiso 1 1 calc R . .
C56 C 0.5773(5) 0.3604(5) 0.5268(4) 0.0368(16) Uani 1 1 d . . .
H56A H 0.6335 0.4005 0.5687 0.044 Uiso 1 1 calc R . .
C57 C 0.3710(5) 0.4244(4) 0.6256(4) 0.0259(13) Uani 1 1 d . . .
C58 C 0.3600(5) 0.4994(5) 0.5620(5) 0.0381(16) Uani 1 1 d . . .
H58A H 0.4170 0.5126 0.5426 0.046 Uiso 1 1 calc R . .
C59 C 0.2648(6) 0.5555(5) 0.5263(5) 0.0399(17) Uani 1 1 d . . .
H59A H 0.2570 0.6067 0.4826 0.048 Uiso 1 1 calc R . .
C60 C 0.1831(5) 0.5360(5) 0.5548(5) 0.0378(16) Uani 1 1 d . . .
H60A H 0.1181 0.5732 0.5299 0.045 Uiso 1 1 calc R . .
C61 C 0.1942(6) 0.4638(5) 0.6185(6) 0.0383(19) Uani 1 1 d . . .
H61A H 0.1371 0.4510 0.6378 0.046 Uiso 1 1 calc R . .
C62 C 0.2892(5) 0.4087(4) 0.6555(4) 0.0328(15) Uani 1 1 d . . .
H62A H 0.2975 0.3600 0.7015 0.039 Uiso 1 1 calc R . .
C63 C -0.1235(9) 0.1733(7) 0.1464(8) 0.110(4) Uani 1 1 d . . .
H63A H -0.1996 0.1573 0.1339 0.132 Uiso 1 1 calc R . .
H63B H -0.1207 0.2435 0.1301 0.132 Uiso 1 1 calc R . .
Cl1 Cl -0.0445(3) 0.1574(2) 0.2655(2) 0.1104(10) Uani 1 1 d . . .
Cl2 Cl -0.0825(2) 0.10152(19) 0.07627(18) 0.0805(7) Uani 1 1 d . . .
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
Ir1 C1 2.143(5) . ?
Ir1 C29 2.152(5) . ?
Ir1 C2 2.168(5) . ?
Ir1 P1 2.2152(16) . ?
Ir1 C5 2.246(7) . ?
Ir1 C6 2.275(6) . ?
Ir1 P2 2.3989(18) . ?
P1 N1 1.641(5) . ?
P1 O2 1.663(4) . ?
P1 O1 1.672(4) . ?
P2 C45 1.838(6) . ?
P2 C51 1.851(6) . ?
P2 C57 1.858(6) . ?
O1 C9 1.383(7) . ?
O2 C19 1.401(7) . ?
N1 C30 1.473(7) . ?
N1 C37 1.487(7) . ?
C1 C2 1.450(8) . ?
C1 C8 1.490(8) . ?
C2 C3 1.514(8) . ?
C3 C4 1.512(9) . ?
C4 C5 1.530(9) . ?
C5 C6 1.401(9) . ?
C6 C7 1.509(9) . ?
C7 C8 1.550(9) . ?
C9 C10 1.378(8) . ?
C9 C18 1.409(8) . ?
C10 C11 1.433(8) . ?
C10 C20 1.483(8) . ?
C11 C12 1.407(9) . ?
C11 C16 1.432(8) . ?
C12 C13 1.380(9) . ?
C13 C14 1.383(10) . ?
C14 C15 1.371(11) . ?
C15 C16 1.417(9) . ?
C16 C17 1.419(9) . ?
C17 C18 1.361(9) . ?
C19 C20 1.378(8) . ?
C19 C28 1.394(7) . ?
C20 C21 1.427(8) . ?
C21 C22 1.421(9) . ?
C21 C26 1.430(9) . ?
C22 C23 1.337(9) . ?
C23 C24 1.381(11) . ?
C24 C25 1.381(11) . ?
C25 C26 1.414(9) . ?
C26 C27 1.412(9) . ?
C27 C28 1.364(8) . ?
C29 C30 1.548(8) . ?
C30 C31 1.523(9) . ?
C31 C36 1.386(7) . ?
C31 C32 1.403(10) . ?
C32 C33 1.381(9) . ?
C33 C34 1.380(10) . ?
C34 C35 1.380(9) . ?
C35 C36 1.380(11) . ?
C37 C44 1.531(8) . ?
C37 C38 1.541(8) . ?
C38 C39 1.523(9) . ?
C39 C40 1.533(18) . ?
C39 C40' 1.56(4) . ?
C40 C41 1.49(2) . ?
C41 C42 1.577(15) . ?
C40' C41' 1.51(3) . ?
C41' C42 1.546(18) . ?
C42 C43 1.511(9) . ?
C43 C44 1.517(8) . ?
C45 C46 1.381(9) . ?
C45 C50 1.385(8) . ?
C46 C47 1.392(9) . ?
C47 C48 1.385(9) . ?
C48 C49 1.378(10) . ?
C49 C50 1.384(9) . ?
C51 C56 1.378(9) . ?
C51 C52 1.395(9) . ?
C52 C53 1.386(9) . ?
C53 C54 1.376(10) . ?
C54 C55 1.385(10) . ?
C55 C56 1.394(9) . ?
C57 C62 1.377(8) . ?
C57 C58 1.389(8) . ?
C58 C59 1.402(9) . ?
C59 C60 1.371(9) . ?
C60 C61 1.362(9) . ?
C61 C62 1.392(9) . ?
C63 Cl2 1.717(11) . ?
C63 Cl1 1.751(12) . ?
