#------------------------------------------------------------------------------
#$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $
#$Revision: 34330 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060582.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_4060582
loop_
_publ_author_name
'M\'endez-Rojas, M. A.'
'Salazar, V.'
'Su\'arez-Castillo, O. R.'
'Padilla, R.'
'Mac\'ias P., J. C.'
'Tamariz, J.'
'Benavides, A.'
_journal_name_full               Organometallics
_journal_year                    2006
_chemical_formula_moiety         'C33 H39 B Ir N7 O2'
_chemical_formula_sum            'C35 H45 B Ir N7 O3'
_chemical_formula_weight         814.79
_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                 107.93(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.707(7)
_cell_length_b                   26.84(3)
_cell_length_c                   14.283(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3540(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.529
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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_database_code               4060582
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
C4 C 0.8181(7) 1.0151(2) 0.5085(4) 0.0686(17) Uani 1 1 d . . .
H4A H 0.7872 0.9896 0.4595 0.103 Uiso 1 1 calc R . .
H4B H 0.9023 1.0314 0.5013 0.103 Uiso 1 1 calc R . .
H4C H 0.7418 1.0391 0.5004 0.103 Uiso 1 1 calc R . .
C5 C 0.9549(6) 0.98220(19) 0.8778(3) 0.0532(13) Uani 1 1 d . . .
H5A H 0.9545 0.9503 0.9083 0.080 Uiso 1 1 calc R . .
H5B H 0.8863 1.0038 0.8934 0.080 Uiso 1 1 calc R . .
H5C H 1.0499 0.9966 0.9018 0.080 Uiso 1 1 calc R . .
C6 C 0.4926(6) 0.8767(2) 0.5277(4) 0.0525(13) Uani 1 1 d . . .
C7 C 0.4287(6) 0.8511(2) 0.5857(4) 0.0600(15) Uani 1 1 d . . .
H7 H 0.3308 0.8435 0.5706 0.072 Uiso 1 1 calc R . .
C8 C 0.5376(5) 0.8385(2) 0.6723(4) 0.0491(12) Uani 1 1 d . . .
C9 C 0.4273(7) 0.8970(3) 0.4251(4) 0.080(2) Uani 1 1 d . . .
H9A H 0.5014 0.9128 0.4041 0.119 Uiso 1 1 calc R . .
H9B H 0.3537 0.9209 0.4250 0.119 Uiso 1 1 calc R . .
H9C H 0.3853 0.8702 0.3810 0.119 Uiso 1 1 calc R . .
C10 C 0.5224(6) 0.8086(2) 0.7563(4) 0.0680(16) Uani 1 1 d . . .
H10A H 0.6149 0.8058 0.8058 0.102 Uiso 1 1 calc R . .
H10B H 0.4872 0.7760 0.7336 0.102 Uiso 1 1 calc R . .
H10C H 0.4553 0.8247 0.7836 0.102 Uiso 1 1 calc R . .
C14 C 0.8577(9) 0.8631(3) 0.3658(4) 0.091(2) Uani 1 1 d . . .
H14A H 0.7920 0.8901 0.3636 0.136 Uiso 1 1 calc R . .
H14B H 0.8078 0.8369 0.3229 0.136 Uiso 1 1 calc R . .
H14C H 0.9370 0.8747 0.3447 0.136 Uiso 1 1 calc R . .
C15 C 1.1047(6) 0.7658(2) 0.6793(4) 0.0604(14) Uani 1 1 d . . .
H15A H 1.0909 0.7722 0.7419 0.091 Uiso 1 1 calc R . .
H15B H 1.2055 0.7692 0.6851 0.091 Uiso 1 1 calc R . .
H15C H 1.0732 0.7326 0.6582 0.091 Uiso 1 1 calc R . .
C16 C 1.3718(6) 0.9709(2) 0.8307(5) 0.0653(17) Uani 1 1 d . . .
C17 C 1.3097(6) 0.9418(2) 0.7471(4) 0.0628(15) Uani 1 1 d . . .
H17 H 1.3328 0.9474 0.6894 0.075 Uiso 1 1 calc R . .
C18 C 1.2127(5) 0.90447(19) 0.7518(3) 0.0465(12) Uani 1 1 d . . .
H18 H 1.1673 0.8859 0.6958 0.056 Uiso 1 1 calc R . .
C19 C 1.1833(5) 0.89478(17) 0.8370(3) 0.0396(10) Uani 1 1 d . . .
C20 C 1.2457(6) 0.9245(2) 0.9193(4) 0.0540(13) Uani 1 1 d . . .
H20 H 1.2247 0.9182 0.9775 0.065 Uiso 1 1 calc R . .
C21 C 1.3374(6) 0.9627(2) 0.9160(5) 0.0671(16) Uani 1 1 d . . .
H21 H 1.3760 0.9828 0.9707 0.080 Uiso 1 1 calc R . .
C22 C 1.1513(5) 0.81923(18) 0.9087(3) 0.0444(11) Uani 1 1 d . . .
C23 C 1.3140(6) 0.8161(2) 0.9548(4) 0.0605(15) Uani 1 1 d . . .
H23A H 1.3375 0.7877 0.9979 0.091 Uiso 1 1 calc R . .
H23B H 1.3486 0.8459 0.9918 0.091 Uiso 1 1 calc R . .
H23C H 1.3590 0.8126 0.9040 0.091 Uiso 1 1 calc R . .
C24 C 1.0662(5) 0.77866(18) 0.9338(4) 0.0490(12) Uani 1 1 d . . .
C25 C 1.1317(7) 0.7427(2) 0.9953(4) 0.0776(19) Uani 1 1 d . . .
H25A H 1.2319 0.7429 1.0228 0.093 Uiso 1 1 calc R . .
H25B H 1.0774 0.7172 1.0107 0.093 Uiso 1 1 calc R . .
C26 C 0.9052(5) 0.77830(18) 0.8915(4) 0.0496(12) Uani 1 1 d . . .
H26 H 0.8688 0.7463 0.9074 0.060 Uiso 1 1 calc R . .
C27 C 0.8387(5) 0.81979(19) 0.9352(4) 0.0460(12) Uani 1 1 d . . .
C28 C 0.8095(5) 0.86384(17) 0.8794(3) 0.0426(11) Uani 1 1 d . . .
C29 C 0.7292(6) 0.9002(2) 0.9086(4) 0.0512(13) Uani 1 1 d . . .
H29 H 0.7024 0.9289 0.8708 0.061 Uiso 1 1 calc R . .
C30 C 0.6881(6) 0.8946(2) 0.9932(4) 0.0647(16) Uani 1 1 d . . .
H30 H 0.6362 0.9197 1.0120 0.078 Uiso 1 1 calc R . .
C31 C 0.7237(7) 0.8520(2) 1.0491(5) 0.0678(17) Uani 1 1 d . . .
H31 H 0.6985 0.8487 1.1065 0.081 Uiso 1 1 calc R . .
C32 C 0.7971(6) 0.8145(2) 1.0190(4) 0.0598(15) Uani 1 1 d . . .
H32 H 0.8189 0.7852 1.0554 0.072 Uiso 1 1 calc R . .
C33 C 1.5030(10) 1.0195(4) 0.7529(6) 0.144(5) Uani 1 1 d . . .
H33A H 1.5734 1.0458 0.7659 0.217 Uiso 1 1 calc R . .
H33B H 1.4168 1.0300 0.7029 0.217 Uiso 1 1 calc R . .
H33C H 1.5417 0.9904 0.7308 0.217 Uiso 1 1 calc R . .
C34 C 0.6724(9) 0.6782(3) 0.7103(6) 0.094(2) Uani 1 1 d . . .
H34A H 0.6046 0.7032 0.6741 0.113 Uiso 1 1 calc R . .
H34B H 0.6655 0.6762 0.7765 0.113 Uiso 1 1 calc R . .
C35 C 0.6397(10) 0.6289(3) 0.6605(6) 0.103(3) Uani 1 1 d . . .
H35A H 0.5436 0.6188 0.6575 0.154 Uiso 1 1 calc R . .
H35B H 0.7081 0.6047 0.6968 0.154 Uiso 1 1 calc R . .
H35C H 0.6464 0.6315 0.5950 0.154 Uiso 1 1 calc R . .
N3 N 0.6354(4) 0.88043(15) 0.5772(3) 0.0444(9) Uani 1 1 d . . .
N4 N 0.6627(4) 0.85645(14) 0.6671(3) 0.0421(9) Uani 1 1 d . . .
N7 N 1.0890(4) 0.85450(12) 0.8465(3) 0.0351(8) Uani 1 1 d . . .
O1 O 0.8640(4) 0.78328(11) 0.7876(2) 0.0458(8) Uani 1 1 d . . .
O2 O 1.4708(6) 1.0085(2) 0.8365(4) 0.1042(18) Uani 1 1 d . . .
O3 O 0.8193(6) 0.6909(2) 0.7129(4) 0.1057(17) Uani 1 1 d . . .
H3 H 0.8414 0.7180 0.7400 0.159 Uiso 1 1 calc R . .
H1 H 0.711(4) 0.9239(16) 0.473(3) 0.037(11) Uiso 1 1 d . . .
C1 C 0.8544(6) 0.99211(19) 0.6096(4) 0.0511(13) Uani 1 1 d . . .
C2 C 0.9033(6) 1.01341(19) 0.6993(4) 0.0550(14) Uani 1 1 d . . .
H2 H 0.9253 1.0469 0.7124 0.066 Uiso 1 1 calc R . .
C3 C 0.9147(5) 0.97579(18) 0.7691(3) 0.0453(11) Uani 1 1 d . . .
C11 C 0.9144(7) 0.8437(2) 0.4690(4) 0.0550(14) Uani 1 1 d . . .
C12 C 1.0087(6) 0.8059(2) 0.5070(4) 0.0552(14) Uani 1 1 d . . .
H12 H 1.0567 0.7864 0.4730 0.066 Uiso 1 1 calc R . .
C13 C 1.0197(5) 0.80192(18) 0.6063(4) 0.0447(11) Uani 1 1 d . . .
B1 B 0.7604(6) 0.9033(2) 0.5461(4) 0.0454(13) Uani 1 1 d . . .
Ir1 Ir 0.874090(18) 0.856929(6) 0.758073(11) 0.03448(8) Uani 1 1 d . . .
N1 N 0.8351(4) 0.94298(14) 0.6225(3) 0.0417(9) Uani 1 1 d . . .
N2 N 0.8760(4) 0.93250(13) 0.7218(3) 0.0380(8) Uani 1 1 d . . .
N5 N 0.8693(5) 0.86230(15) 0.5422(3) 0.0460(10) Uani 1 1 d . . .
N6 N 0.9347(4) 0.83668(15) 0.6273(3) 0.0400(9) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C4 0.094(5) 0.054(3) 0.055(3) 0.019(3) 0.018(3) 0.008(3)
C5 0.062(4) 0.051(3) 0.043(3) -0.011(2) 0.011(2) 0.002(3)
C6 0.038(3) 0.068(3) 0.046(3) -0.013(2) 0.004(2) 0.009(3)
C7 0.036(3) 0.085(4) 0.059(3) -0.019(3) 0.013(3) -0.003(3)
C8 0.033(3) 0.062(3) 0.052(3) -0.016(2) 0.012(2) -0.007(2)
C9 0.051(4) 0.121(6) 0.055(3) 0.003(3) -0.002(3) 0.011(4)
C10 0.045(3) 0.095(5) 0.070(4) -0.003(3) 0.026(3) -0.021(3)
C14 0.105(6) 0.129(7) 0.047(3) -0.008(4) 0.037(4) 0.004(5)
C15 0.053(3) 0.057(3) 0.077(4) -0.009(3) 0.028(3) 0.008(3)
C16 0.052(3) 0.054(3) 0.075(4) 0.011(3) -0.003(3) -0.023(3)
C17 0.055(3) 0.070(4) 0.059(3) 0.020(3) 0.012(3) -0.012(3)
C18 0.043(3) 0.053(3) 0.040(3) 0.005(2) 0.008(2) -0.015(2)
C19 0.031(2) 0.039(2) 0.046(3) 0.003(2) 0.008(2) -0.0008(19)
C20 0.046(3) 0.063(3) 0.050(3) -0.006(2) 0.010(2) -0.011(3)
C21 0.060(4) 0.059(4) 0.072(4) -0.013(3) 0.005(3) -0.018(3)
C22 0.044(3) 0.045(3) 0.045(3) 0.008(2) 0.015(2) 0.010(2)
C23 0.038(3) 0.066(4) 0.073(4) 0.020(3) 0.011(3) 0.013(3)
C24 0.045(3) 0.047(3) 0.055(3) 0.016(2) 0.015(2) 0.006(2)
C25 0.061(4) 0.068(4) 0.102(5) 0.041(4) 0.023(4) 0.010(3)
C26 0.049(3) 0.041(3) 0.060(3) 0.012(2) 0.019(2) -0.002(2)
C27 0.041(3) 0.049(3) 0.053(3) 0.005(2) 0.021(2) 0.000(2)
C28 0.044(3) 0.043(3) 0.040(2) -0.0006(19) 0.011(2) -0.003(2)
C29 0.047(3) 0.053(3) 0.059(3) 0.009(2) 0.023(3) 0.010(2)
C30 0.062(4) 0.071(4) 0.073(4) -0.002(3) 0.038(3) 0.011(3)
C31 0.071(4) 0.086(5) 0.059(3) 0.006(3) 0.039(3) 0.002(3)
C32 0.064(4) 0.065(4) 0.058(3) 0.014(3) 0.030(3) 0.004(3)
C33 0.125(8) 0.183(10) 0.098(6) 0.068(6) -0.005(5) -0.087(7)
C34 0.097(6) 0.081(5) 0.094(5) -0.009(4) 0.014(4) -0.012(4)
C35 0.117(7) 0.086(5) 0.097(5) 0.007(4) 0.020(5) -0.021(5)
N3 0.038(2) 0.053(2) 0.039(2) -0.0037(18) 0.0067(17) 0.0010(19)
N4 0.036(2) 0.049(2) 0.040(2) -0.0033(18) 0.0097(17) -0.0004(18)
N7 0.034(2) 0.0359(19) 0.0361(19) 0.0012(15) 0.0115(15) -0.0004(16)
O1 0.048(2) 0.0352(17) 0.0536(18) 0.0002(15) 0.0155(15) -0.0055(15)
O2 0.087(4) 0.107(4) 0.099(3) 0.021(3) 0.001(3) -0.060(3)
O3 0.106(4) 0.094(4) 0.125(4) -0.028(3) 0.047(4) -0.030(3)
C1 0.062(3) 0.044(3) 0.045(3) 0.006(2) 0.014(2) 0.004(2)
C2 0.072(4) 0.038(3) 0.055(3) 0.002(2) 0.020(3) -0.001(3)
C3 0.044(3) 0.043(3) 0.045(3) -0.004(2) 0.009(2) -0.001(2)
C11 0.064(4) 0.066(3) 0.043(3) -0.016(2) 0.028(3) -0.016(3)
C12 0.050(3) 0.062(3) 0.061(3) -0.021(3) 0.029(3) -0.010(3)
C13 0.035(3) 0.045(3) 0.057(3) -0.019(2) 0.018(2) -0.008(2)
B1 0.047(3) 0.051(3) 0.033(3) 0.000(2) 0.006(2) -0.001(3)
Ir1 0.03212(11) 0.03648(11) 0.03527(11) -0.00078(7) 0.01102(7) -0.00061(8)
N1 0.046(2) 0.042(2) 0.0343(19) 0.0022(16) 0.0092(17) 0.0003(18)
N2 0.041(2) 0.035(2) 0.0362(18) 0.0011(16) 0.0092(15) 0.0033(17)
N5 0.043(2) 0.056(3) 0.040(2) -0.0081(18) 0.0145(18) -0.0050(19)
N6 0.040(2) 0.046(2) 0.035(2) -0.0063(17) 0.0125(17) -0.0051(18)
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
C4 C1 1.509(7) . ?
C5 C3 1.490(6) . ?
C6 N3 1.352(6) . ?
C6 C7 1.364(8) . ?
C6 C9 1.508(7) . ?
C7 C8 1.399(7) . ?
C8 N4 1.330(6) . ?
C8 C10 1.487(8) . ?
C14 C11 1.499(8) . ?
C15 C13 1.475(7) . ?
C16 C21 1.376(8) . ?
C16 O2 1.379(7) . ?
C16 C17 1.398(8) . ?
C17 C18 1.392(7) . ?
C18 C19 1.358(6) . ?
C19 C20 1.394(7) . ?
C19 N7 1.450(6) . ?
C20 C21 1.368(7) . ?
C22 N7 1.312(6) . ?
C22 C24 1.476(7) . ?
C22 C23 1.515(7) . ?
C24 C25 1.329(7) . ?
C24 C26 1.492(7) . ?
C26 O1 1.420(6) . ?
C26 C27 1.514(7) . ?
C27 C32 1.384(7) . ?
C27 C28 1.405(7) . ?
C28 C29 1.390(7) . ?
C28 Ir1 2.025(5) . ?
C29 C30 1.393(7) . ?
C30 C31 1.375(8) . ?
C31 C32 1.377(8) . ?
C33 O2 1.356(9) . ?
C34 O3 1.456(9) . ?
C34 C35 1.489(10) . ?
N3 N4 1.388(5) . ?
N3 B1 1.542(7) . ?
N4 Ir1 2.063(4) . ?
N7 Ir1 2.080(4) . ?
O1 Ir1 2.030(4) . ?
C1 C2 1.349(7) . ?
C1 N1 1.352(6) . ?
C2 C3 1.399(7) . ?
C3 N2 1.338(6) . ?
C11 N5 1.348(6) . ?
C11 C12 1.362(8) . ?
C12 C13 1.394(7) . ?
C13 N6 1.339(6) . ?
B1 N1 1.537(6) . ?
B1 N5 1.538(7) . ?
Ir1 N2 2.095(4) . ?
Ir1 N6 2.192(4) . ?
N1 N2 1.380(5) . ?
N5 N6 1.371(5) . ?