#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:29:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178514 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061771.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_4061771
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050638p
_journal_year                    2005
_chemical_formula_sum            'C39 H35 Ir N2 O2'
_chemical_formula_weight         755.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.766(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5280(9)
_cell_length_b                   15.3837(13)
_cell_length_c                   20.2382(17)
_cell_measurement_temperature    294(2)
_cell_volume                     3169.5(5)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.584
_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/n'
_cod_database_code               4061771
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ir1 Ir 0.501582(14) 0.487515(10) 0.247512(7) 0.03074(6) Uani 1 1 d . . .
O1 O 0.3956(3) 0.57547(19) 0.16949(15) 0.0414(7) Uani 1 1 d . . .
O2 O 0.5148(3) 0.5975(2) 0.31688(16) 0.0448(7) Uani 1 1 d . . .
N1 N 0.6556(3) 0.5160(2) 0.20428(17) 0.0340(7) Uani 1 1 d . . .
N2 N 0.3523(3) 0.4531(2) 0.29277(16) 0.0324(7) Uani 1 1 d . . .
C1 C 0.4841(4) 0.3907(3) 0.18192(19) 0.0332(8) Uani 1 1 d . . .
C2 C 0.4104(4) 0.3143(3) 0.1789(2) 0.0381(9) Uani 1 1 d . . .
H2A H 0.3610 0.3064 0.2105 0.046 Uiso 1 1 calc R . .
C3 C 0.4084(4) 0.2504(3) 0.1306(2) 0.0441(10) Uani 1 1 d . . .
C4 C 0.4832(5) 0.2610(3) 0.0844(2) 0.0464(11) Uani 1 1 d . . .
H4A H 0.4829 0.2180 0.0521 0.056 Uiso 1 1 calc R . .
C5 C 0.5580(4) 0.3339(3) 0.0852(2) 0.0448(10) Uani 1 1 d . . .
H5A H 0.6098 0.3392 0.0544 0.054 Uiso 1 1 calc R . .
C6 C 0.5569(4) 0.4009(3) 0.1323(2) 0.0365(9) Uani 1 1 d . . .
C7 C 0.6433(4) 0.4775(3) 0.1430(2) 0.0354(9) Uani 1 1 d . . .
C8 C 0.7147(4) 0.5084(3) 0.0963(2) 0.0399(10) Uani 1 1 d . . .
C9 C 0.6826(5) 0.4894(3) 0.0259(2) 0.0501(12) Uani 1 1 d . . .
H9A H 0.6108 0.4540 0.0072 0.060 Uiso 1 1 calc R . .
C10 C 0.7558(6) 0.5225(4) -0.0158(3) 0.0620(15) Uani 1 1 d . . .
H10A H 0.7307 0.5112 -0.0624 0.074 Uiso 1 1 calc R . .
C11 C 0.8661(6) 0.5724(4) 0.0110(3) 0.0635(15) Uani 1 1 d . . .
H11A H 0.9188 0.5904 -0.0170 0.076 Uiso 1 1 calc R . .
C12 C 0.8979(5) 0.5952(4) 0.0783(3) 0.0557(13) Uani 1 1 d . . .
H12A H 0.9706 0.6304 0.0956 0.067 Uiso 1 1 calc R . .
C13 C 0.8211(4) 0.5656(3) 0.1225(2) 0.0425(10) Uani 1 1 d . . .
C14 C 0.8448(4) 0.5922(3) 0.1910(2) 0.0454(10) Uani 1 1 d . . .
H14A H 0.9191 0.6252 0.2101 0.054 Uiso 1 1 calc R . .
C15 C 0.7610(4) 0.5706(3) 0.2301(2) 0.0388(9) Uani 1 1 d . . .
C16 C 0.3311(6) 0.1676(3) 0.1299(3) 0.0663(15) Uani 1 1 d . . .
H16A H 0.2842 0.1703 0.1648 0.099 Uiso 1 1 calc R . .
H16B H 0.3901 0.1190 0.1384 0.099 Uiso 1 1 calc R . .
H16C H 0.2697 0.1609 0.0861 0.099 Uiso 1 1 calc R . .
C17 C 0.7837(5) 0.6046(4) 0.3010(2) 0.0624(15) Uani 1 1 d . . .
H17A H 0.8599 0.6414 0.3111 0.094 Uiso 1 1 calc R . .
H17B H 0.7974 0.5569 0.3326 0.094 Uiso 1 1 calc R . .
H17C H 0.7086 0.6375 0.3050 0.094 Uiso 1 1 calc R . .
C18 C 0.5988(4) 0.4104(3) 0.3211(2) 0.0331(8) Uani 1 1 d . . .
C19 C 0.7178(4) 0.3674(3) 0.3256(2) 0.0403(9) Uani 1 1 d . . .
H19A H 0.7617 0.3765 0.2918 0.048 Uiso 1 1 calc R . .
C20 C 0.7725(4) 0.3111(3) 0.3793(2) 0.0444(10) Uani 1 1 d . . .
C21 C 0.7080(4) 0.2983(3) 0.4300(2) 0.0491(11) Uani 1 1 d . . .
H21A H 0.7454 0.2624 0.4667 0.059 Uiso 1 1 calc R . .
C22 C 0.5901(4) 0.3375(3) 0.4270(2) 0.0452(10) Uani 1 1 d . . .
H22A H 0.5469 0.3263 0.4609 0.054 Uiso 1 1 calc R . .
C23 C 0.5337(4) 0.3944(3) 0.37375(19) 0.0351(9) Uani 1 1 d . . .
C24 C 0.3991(4) 0.4281(3) 0.3585(2) 0.0350(9) Uani 1 1 d . . .
C25 C 0.3166(4) 0.4306(3) 0.4052(2) 0.0353(9) Uani 1 1 d . . .
C26 C 0.3654(5) 0.4271(3) 0.4771(2) 0.0474(11) Uani 1 1 d . . .
H26A H 0.4553 0.4220 0.4962 0.057 Uiso 1 1 calc R . .
C27 C 0.2821(5) 0.4313(4) 0.5190(2) 0.0564(13) Uani 1 1 d . . .
H27A H 0.3156 0.4297 0.5662 0.068 Uiso 1 1 calc R . .
C28 C 0.1464(5) 0.4378(4) 0.4909(3) 0.0571(13) Uani 1 1 d . . .
H28A H 0.0899 0.4383 0.5194 0.068 Uiso 1 1 calc R . .
C29 C 0.0969(5) 0.4433(3) 0.4224(3) 0.0501(11) Uani 1 1 d . . .
H29A H 0.0067 0.4484 0.4045 0.060 Uiso 1 1 calc R . .
C30 C 0.1804(4) 0.4415(3) 0.3776(2) 0.0362(9) Uani 1 1 d . . .
C31 C 0.1338(4) 0.4515(3) 0.3065(2) 0.0399(9) Uani 1 1 d . . .
H31A H 0.0438 0.4517 0.2869 0.048 Uiso 1 1 calc R . .
C32 C 0.2184(4) 0.4608(3) 0.2657(2) 0.0346(8) Uani 1 1 d . . .
C33 C 0.8960(4) 0.2616(4) 0.3801(3) 0.0576(13) Uani 1 1 d . . .
H33A H 0.9196 0.2262 0.4204 0.086 Uiso 1 1 calc R . .
H33B H 0.9657 0.3018 0.3801 0.086 Uiso 1 1 calc R . .
H33C H 0.8814 0.2253 0.3403 0.086 Uiso 1 1 calc R . .
C34 C 0.1668(4) 0.4761(3) 0.1903(2) 0.0478(11) Uani 1 1 d . . .
H34A H 0.0727 0.4799 0.1792 0.072 Uiso 1 1 calc R . .
H34B H 0.1925 0.4288 0.1656 0.072 Uiso 1 1 calc R . .
H34C H 0.2023 0.5295 0.1781 0.072 Uiso 1 1 calc R . .
C35 C 0.3620(4) 0.6523(3) 0.1768(3) 0.0482(11) Uani 1 1 d . . .
C36 C 0.3931(5) 0.6993(3) 0.2383(3) 0.0600(14) Uani 1 1 d . . .
H36A H 0.3592 0.7553 0.2364 0.072 Uiso 1 1 calc R . .
C37 C 0.4687(5) 0.6721(3) 0.3018(3) 0.0513(12) Uani 1 1 d . . .
C38 C 0.2787(5) 0.6962(4) 0.1141(3) 0.0676(16) Uani 1 1 d . . .
H38A H 0.2648 0.6571 0.0760 0.101 Uiso 1 1 calc R . .
H38B H 0.3227 0.7475 0.1045 0.101 Uiso 1 1 calc R . .
H38C H 0.1956 0.7119 0.1220 0.101 Uiso 1 1 calc R . .
C39 C 0.5004(7) 0.7379(4) 0.3585(3) 0.086(2) Uani 1 1 d . . .
H39A H 0.5530 0.7112 0.3992 0.128 Uiso 1 1 calc R . .
H39B H 0.4204 0.7593 0.3671 0.128 Uiso 1 1 calc R . .
H39C H 0.5481 0.7854 0.3456 0.128 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
Ir1 C1 1.972(4) . ?
Ir1 C18 1.974(4) . ?
Ir1 N1 2.076(3) . ?
Ir1 N2 2.080(3) . ?
Ir1 O1 2.161(3) . ?
Ir1 O2 2.180(3) . ?
O1 C35 1.253(6) . ?
O2 C37 1.253(6) . ?
N1 C7 1.350(5) . ?
N1 C15 1.383(5) . ?
N2 C24 1.351(5) . ?
N2 C32 1.380(5) . ?
C1 C2 1.401(6) . ?
C1 C6 1.419(5) . ?
C2 C3 1.382(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.379(6) . ?
C3 C16 1.509(7) . ?
C4 C5 1.368(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.406(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.470(6) . ?
C7 C8 1.430(5) . ?
C8 C9 1.409(6) . ?
C8 C13 1.417(6) . ?
C9 C10 1.376(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.382(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.364(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.424(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.405(6) . ?
C14 C15 1.369(6) . ?
C14 H14A 0.9300 . ?
C15 C17 1.488(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.399(6) . ?
C18 C23 1.428(5) . ?
C19 C20 1.394(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.380(6) . ?
C20 C33 1.504(6) . ?
C21 C22 1.368(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.398(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.466(6) . ?
C24 C25 1.438(5) . ?
C25 C30 1.409(6) . ?
C25 C26 1.417(6) . ?
C26 C27 1.367(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.400(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.353(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.414(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.406(6) . ?
C31 C32 1.368(5) . ?
C31 H31A 0.9300 . ?
C32 C34 1.502(6) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.404(7) . ?
C35 C38 1.505(7) . ?
C36 C37 1.393(7) . ?
C36 H36A 0.9300 . ?
C37 C39 1.503(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
