# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abs
_database_code_depnum_ccdc_archive 'CCDC 1029323'
_audit_update_record             
;
2014-10-15 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
trans-[Iridium(carbonyl){cis-1,3-Bis-((di-tert-butylphosphino)methyl)}-cyclohexane]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H49 Ir O P2'
_chemical_formula_sum            'C25 H49 Ir O P2'
_chemical_formula_weight         619.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4581(9)
_cell_length_b                   15.3030(9)
_cell_length_c                   29.2263(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5571.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13387
_cell_measurement_theta_min      2.4734
_cell_measurement_theta_max      28.1163

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    4.920
_exptl_absorpt_correction_T_min  0.65703
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1829
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            90480
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         28.18
_reflns_number_total             6596
_reflns_number_gt                4656
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0360P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6596
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_restrained_S_all      1.224
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.006204(17) 0.164638(14) 0.138060(8) 0.02735(10) Uani 1 1 d . . .
P1 P 1.14590(13) 0.25901(11) 0.15372(6) 0.0374(4) Uani 1 1 d . . .
O1 O 1.0202(4) 0.0589(4) 0.22436(19) 0.0757(18) Uani 1 1 d . . .
C1 C 1.0031(4) 0.2356(4) 0.0749(2) 0.0371(15) Uani 1 1 d . . .
H1 H 1.0520 0.2004 0.0561 0.045 Uiso 1 1 calc R . .
P2 P 0.86865(12) 0.08863(10) 0.10336(5) 0.0294(3) Uani 1 1 d . . .
C2 C 1.0592(6) 0.3228(4) 0.0742(2) 0.0463(18) Uani 1 1 d . . .
H2 H 1.0097 0.3608 0.0910 0.056 Uiso 1 1 calc R . .
C3 C 1.0648(5) 0.3649(4) 0.0274(2) 0.0436(17) Uani 1 1 d . . .
H3A H 1.0862 0.4254 0.0311 0.052 Uiso 1 1 calc R . .
H3B H 1.1202 0.3359 0.0097 0.052 Uiso 1 1 calc R . .
C4 C 0.9625(7) 0.3624(6) 0.0008(3) 0.083(3) Uani 1 1 d . . .
H4A H 0.9774 0.3790 -0.0306 0.100 Uiso 1 1 calc R . .
H4B H 0.9134 0.4052 0.0135 0.100 Uiso 1 1 calc R . .
C5 C 0.9084(5) 0.2738(4) 0.0010(2) 0.0431(16) Uani 1 1 d . . .
H5A H 0.8359 0.2804 -0.0107 0.052 Uiso 1 1 calc R . .
H5B H 0.9467 0.2354 -0.0198 0.052 Uiso 1 1 calc R . .
C6 C 0.9032(5) 0.2310(4) 0.0474(2) 0.0509(19) Uani 1 1 d . . .
H6 H 0.8526 0.2676 0.0645 0.061 Uiso 1 1 calc R . .
C7 C 1.1587(5) 0.3268(4) 0.1017(2) 0.0525(19) Uani 1 1 d . . .
H7A H 1.1730 0.3869 0.1103 0.063 Uiso 1 1 calc R . .
H7B H 1.2187 0.3061 0.0835 0.063 Uiso 1 1 calc R . .
C8 C 0.8515(5) 0.1431(4) 0.04746(19) 0.0400(16) Uani 1 1 d . . .
H8A H 0.8832 0.1072 0.0237 0.048 Uiso 1 1 calc R . .
H8B H 0.7756 0.1492 0.0409 0.048 Uiso 1 1 calc R . .
C9 C 1.0145(5) 0.0996(5) 0.1917(2) 0.0436(17) Uani 1 1 d . . .
C11 C 1.2819(5) 0.2048(5) 0.1585(3) 0.0523(19) Uani 1 1 d . . .
C12 C 1.3780(6) 0.2660(6) 0.1500(3) 0.103(4) Uani 1 1 d . . .
H12A H 1.3698 0.2942 0.1209 0.154 Uiso 1 1 calc R . .
H12B H 1.4432 0.2326 0.1502 0.154 Uiso 1 1 calc R . .
H12C H 1.3808 0.3093 0.1737 0.154 Uiso 1 1 calc R . .
C13 C 1.2965(6) 0.1583(5) 0.2039(3) 0.071(2) Uani 1 1 d . . .
H13A H 1.2375 0.1191 0.2089 0.107 Uiso 1 1 calc R . .
H13B H 1.2989 0.2005 0.2282 0.107 Uiso 1 1 calc R . .
H13C H 1.3624 0.1258 0.2034 0.107 Uiso 1 1 calc R . .
C14 C 1.2854(7) 0.1322(6) 0.1209(3) 0.086(3) Uani 1 1 d . . .
H14A H 1.2773 0.1585 0.0913 0.128 Uiso 1 1 calc R . .
H14B H 1.2280 0.0915 0.1259 0.128 Uiso 1 1 calc R . .
H14C H 1.3529 0.1021 0.1224 0.128 Uiso 1 1 calc R . .
C15 C 1.1225(7) 0.3385(4) 0.2020(2) 0.056(2) Uani 1 1 d . . .
C16 C 1.0250(8) 0.3944(6) 0.1877(3) 0.109(4) Uani 1 1 d . . .
H16A H 1.0424 0.4270 0.1606 0.164 Uiso 1 1 calc R . .
H16B H 1.0071 0.4340 0.2120 0.164 Uiso 1 1 calc R . .
H16C H 0.9649 0.3569 0.1816 0.164 Uiso 1 1 calc R . .
C17 C 1.2171(8) 0.4003(5) 0.2118(3) 0.108(4) Uani 1 1 d . . .
H17A H 1.2350 0.4320 0.1845 0.162 Uiso 1 1 calc R . .
H17B H 1.2780 0.3669 0.2216 0.162 Uiso 1 1 calc R . .
H17C H 1.1972 0.4408 0.2354 0.162 Uiso 1 1 calc R . .
C18 C 1.0955(7) 0.2896(5) 0.2459(3) 0.083(3) Uani 1 1 d . . .
H18A H 1.0372 0.2500 0.2402 0.125 Uiso 1 1 calc R . .
H18B H 1.0750 0.3306 0.2691 0.125 Uiso 1 1 calc R . .
H18C H 1.1572 0.2573 0.2559 0.125 Uiso 1 1 calc R . .
C21 C 0.7327(5) 0.0943(4) 0.1316(2) 0.0373(16) Uani 1 1 d . . .
C22 C 0.7390(6) 0.0637(5) 0.1814(2) 0.066(2) Uani 1 1 d . . .
H22A H 0.7959 0.0942 0.1968 0.099 Uiso 1 1 calc R . .
H22B H 0.7529 0.0020 0.1822 0.099 Uiso 1 1 calc R . .
H22C H 0.6721 0.0757 0.1965 0.099 Uiso 1 1 calc R . .
C23 C 0.7045(6) 0.1931(5) 0.1322(3) 0.070(3) Uani 1 1 d . . .
H23A H 0.7600 0.2247 0.1479 0.106 Uiso 1 1 calc R . .
H23B H 0.6374 0.2016 0.1477 0.106 Uiso 1 1 calc R . .
H23C H 0.6988 0.2141 0.1013 0.106 Uiso 1 1 calc R . .
C24 C 0.6428(5) 0.0468(5) 0.1071(2) 0.060(2) Uani 1 1 d . . .
H24A H 0.6393 0.0663 0.0759 0.090 Uiso 1 1 calc R . .
H24B H 0.5759 0.0589 0.1221 0.090 Uiso 1 1 calc R . .
H24C H 0.6564 -0.0150 0.1078 0.090 Uiso 1 1 calc R . .
C25 C 0.9028(5) -0.0276(4) 0.0880(2) 0.0373(15) Uani 1 1 d . . .
C26 C 0.8997(6) -0.0867(4) 0.1307(2) 0.0541(19) Uani 1 1 d . . .
H26A H 0.9429 -0.0614 0.1544 0.081 Uiso 1 1 calc R . .
H26B H 0.9272 -0.1434 0.1231 0.081 Uiso 1 1 calc R . .
H26C H 0.8270 -0.0922 0.1412 0.081 Uiso 1 1 calc R . .
C27 C 0.8334(6) -0.0688(5) 0.0503(2) 0.062(2) Uani 1 1 d . . .
H27A H 0.7600 -0.0708 0.0603 0.093 Uiso 1 1 calc R . .
H27B H 0.8582 -0.1270 0.0442 0.093 Uiso 1 1 calc R . .
H27C H 0.8385 -0.0343 0.0230 0.093 Uiso 1 1 calc R . .
C28 C 1.0210(5) -0.0258(5) 0.0714(3) 0.061(2) Uani 1 1 d . . .
H28A H 1.0656 -0.0011 0.0948 0.092 Uiso 1 1 calc R . .
H28B H 1.0262 0.0091 0.0441 0.092 Uiso 1 1 calc R . .
H28C H 1.0443 -0.0843 0.0649 0.092 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C9 1.860(7) . ?
Ir1 C1 2.143(6) . ?
Ir1 P2 2.3060(15) . ?
Ir1 P1 2.3073(16) . ?
P1 C7 1.847(6) . ?
P1 C15 1.885(7) . ?
P1 C11 1.892(7) . ?
O1 C9 1.143(7) . ?
C1 C6 1.483(8) . ?
C1 C2 1.506(8) . ?
C1 H1 0.9800 . ?
P2 C8 1.846(6) . ?
P2 C25 1.883(6) . ?
P2 C21 1.887(6) . ?
C2 C7 1.479(8) . ?
C2 C3 1.514(8) . ?
C2 H2 0.9800 . ?
C3 C4 1.492(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.514(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.508(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C8 1.492(8) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 C13 1.517(9) . ?
C11 C12 1.539(10) . ?
C11 C14 1.562(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C18 1.523(10) . ?
C15 C17 1.538(10) . ?
C15 C16 1.543(10) . ?
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 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C24 1.515(8) . ?
C21 C22 1.531(8) . ?
C21 C23 1.551(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.535(8) . ?
C25 C26 1.543(8) . ?
C25 C28 1.551(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Ir1 C1 177.1(3) . . ?
C9 Ir1 P2 98.18(19) . . ?
C1 Ir1 P2 82.14(16) . . ?
C9 Ir1 P1 97.22(19) . . ?
C1 Ir1 P1 82.38(16) . . ?
P2 Ir1 P1 164.46(6) . . ?
C7 P1 C15 105.5(3) . . ?
C7 P1 C11 103.3(3) . . ?
C15 P1 C11 111.5(3) . . ?
C7 P1 Ir1 104.7(2) . . ?
C15 P1 Ir1 115.8(3) . . ?
C11 P1 Ir1 114.6(2) . . ?
C6 C1 C2 115.1(5) . . ?
C6 C1 Ir1 117.2(4) . . ?
C2 C1 Ir1 116.8(4) . . ?
C6 C1 H1 101.1 . . ?
C2 C1 H1 101.1 . . ?
Ir1 C1 H1 101.1 . . ?
C8 P2 C25 103.9(3) . . ?
C8 P2 C21 105.2(3) . . ?
C25 P2 C21 110.6(3) . . ?
C8 P2 Ir1 104.33(19) . . ?
C25 P2 Ir1 114.4(2) . . ?
C21 P2 Ir1 116.83(19) . . ?
C7 C2 C1 114.7(5) . . ?
C7 C2 C3 115.8(6) . . ?
C1 C2 C3 114.2(5) . . ?
C7 C2 H2 103.2 . . ?
C1 C2 H2 103.2 . . ?
C3 C2 H2 103.2 . . ?
C4 C3 C2 114.8(6) . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 C5 113.7(6) . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C4 114.2(6) . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C1 C6 C8 113.8(5) . . ?
C1 C6 C5 115.5(5) . . ?
C8 C6 C5 114.3(5) . . ?
C1 C6 H6 103.7 . . ?
C8 C6 H6 103.7 . . ?
C5 C6 H6 103.7 . . ?
C2 C7 P1 110.6(4) . . ?
C2 C7 H7A 109.5 . . ?
P1 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C6 C8 P2 111.0(4) . . ?
C6 C8 H8A 109.4 . . ?
P2 C8 H8A 109.4 . . ?
C6 C8 H8B 109.4 . . ?
P2 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
O1 C9 Ir1 179.1(7) . . ?
C13 C11 C12 109.4(6) . . ?
C13 C11 C14 106.2(7) . . ?
C12 C11 C14 107.3(7) . . ?
C13 C11 P1 112.2(5) . . ?
C12 C11 P1 114.7(6) . . ?
C14 C11 P1 106.5(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C17 108.3(6) . . ?
C18 C15 C16 109.0(7) . . ?
C17 C15 C16 108.2(7) . . ?
C18 C15 P1 110.3(5) . . ?
C17 C15 P1 114.7(6) . . ?
C16 C15 P1 106.1(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C21 C22 109.9(6) . . ?
C24 C21 C23 107.8(6) . . ?
C22 C21 C23 107.5(6) . . ?
C24 C21 P2 115.7(4) . . ?
C22 C21 P2 110.9(4) . . ?
C23 C21 P2 104.6(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 108.9(5) . . ?
C27 C25 C28 108.5(5) . . ?
C26 C25 C28 106.7(5) . . ?
C27 C25 P2 115.6(4) . . ?
C26 C25 P2 110.8(4) . . ?
C28 C25 P2 105.8(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.598
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.170
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/hexane'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_abs3
_database_code_depnum_ccdc_archive 'CCDC 1029332'
_audit_update_record             
;
2014-10-15 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
trans-[Iridium(hydrido)(carbonyl)Chloro{cis-1,3-Bis-((di-tert-butylphosphino)methyl)}-cyclohexane]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H50 Cl Ir O P2'
_chemical_formula_weight         656.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_space_group_name_H-M   'P b c a'
_symmetry_cell_setting           orthorhombic


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3770(2)
_cell_length_b                   15.3452(2)
_cell_length_c                   28.8663(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5482.51(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15219
_cell_measurement_theta_min      2.2238
_cell_measurement_theta_max      33.0600

_exptl_crystal_description       prisms
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2656
_exptl_absorpt_coefficient_mu    5.100
_exptl_absorpt_correction_T_min  0.35216
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1829
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39527
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         33.14
_reflns_number_total             9768
_reflns_number_gt                6122
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9768
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.504661(12) 0.179144(10) 0.139696(5) 0.01352(6) Uani 1 1 d . . .
Cl1 Cl 0.64157(10) 0.29207(8) 0.16531(4) 0.0288(3) Uani 1 1 d . . .
P1 P 0.63350(9) 0.09214(6) 0.10122(4) 0.0145(2) Uani 1 1 d . . .
C1 C 0.4940(3) 0.2398(3) 0.07238(15) 0.0180(9) Uani 1 1 d . . .
H1 H 0.4415 0.2047 0.0552 0.022 Uiso 1 1 calc R . .
O1 O 0.4962(3) 0.0790(3) 0.22951(14) 0.0381(10) Uani 1 1 d . . .
P2 P 0.35405(9) 0.26894(7) 0.15418(4) 0.0158(2) Uani 1 1 d . . .
C2 C 0.5975(4) 0.2336(3) 0.04475(14) 0.0185(9) Uani 1 1 d . . .
H2 H 0.6525 0.2669 0.0616 0.022 Uiso 1 1 calc R . .
C3 C 0.5871(4) 0.2743(3) -0.00282(14) 0.0235(10) Uani 1 1 d . . .
H3A H 0.5393 0.2388 -0.0216 0.028 Uiso 1 1 calc R . .
H3B H 0.6574 0.2748 -0.0176 0.028 Uiso 1 1 calc R . .
C4 C 0.5431(5) 0.3673(3) -0.00089(17) 0.0291(11) Uani 1 1 d . . .
H4A H 0.5313 0.3885 -0.0321 0.035 Uiso 1 1 calc R . .
H4B H 0.5958 0.4050 0.0138 0.035 Uiso 1 1 calc R . .
C5 C 0.4368(4) 0.3710(3) 0.02618(15) 0.0231(10) Uani 1 1 d . . .
H5A H 0.4145 0.4313 0.0292 0.028 Uiso 1 1 calc R . .
H5B H 0.3815 0.3404 0.0088 0.028 Uiso 1 1 calc R . .
C6 C 0.4455(4) 0.3309(3) 0.07414(15) 0.0210(9) Uani 1 1 d . . .
H6 H 0.4952 0.3674 0.0921 0.025 Uiso 1 1 calc R . .
C7 C 0.6360(3) 0.1399(3) 0.04307(14) 0.0166(8) Uani 1 1 d . . .
H7A H 0.7090 0.1378 0.0309 0.020 Uiso 1 1 calc R . .
H7B H 0.5897 0.1064 0.0226 0.020 Uiso 1 1 calc R . .
C8 C 0.3396(4) 0.3294(3) 0.09996(15) 0.0206(9) Uani 1 1 d . . .
H8A H 0.2846 0.3021 0.0809 0.025 Uiso 1 1 calc R . .
H8B H 0.3167 0.3886 0.1066 0.025 Uiso 1 1 calc R . .
C9 C 0.5035(3) 0.1186(3) 0.19746(17) 0.0228(10) Uani 1 1 d . . .
C10 C 0.5893(4) -0.0252(3) 0.09087(15) 0.0214(9) Uani 1 1 d . . .
C11 C 0.6502(4) -0.0697(3) 0.05136(16) 0.0299(11) Uani 1 1 d . . .
H11A H 0.7262 -0.0694 0.0580 0.045 Uiso 1 1 calc R . .
H11B H 0.6371 -0.0389 0.0230 0.045 Uiso 1 1 calc R . .
H11C H 0.6256 -0.1288 0.0483 0.045 Uiso 1 1 calc R . .
C12 C 0.6014(4) -0.0781(3) 0.13580(16) 0.0257(10) Uani 1 1 d . . .
H12A H 0.5629 -0.0496 0.1603 0.039 Uiso 1 1 calc R . .
H12B H 0.6765 -0.0823 0.1438 0.039 Uiso 1 1 calc R . .
H12C H 0.5725 -0.1356 0.1313 0.039 Uiso 1 1 calc R . .
C13 C 0.4683(4) -0.0271(3) 0.07825(19) 0.0318(12) Uani 1 1 d . . .
H13A H 0.4274 0.0007 0.1023 0.048 Uiso 1 1 calc R . .
H13B H 0.4449 -0.0864 0.0750 0.048 Uiso 1 1 calc R . .
H13C H 0.4572 0.0033 0.0496 0.048 Uiso 1 1 calc R . .
C20 C 0.7790(4) 0.0949(3) 0.12153(17) 0.0222(9) Uani 1 1 d . . .
C21 C 0.8509(4) 0.0231(3) 0.10119(17) 0.0284(11) Uani 1 1 d . . .
H21A H 0.8220 -0.0329 0.1094 0.043 Uiso 1 1 calc R . .
H21B H 0.9227 0.0286 0.1134 0.043 Uiso 1 1 calc R . .
H21C H 0.8529 0.0286 0.0681 0.043 Uiso 1 1 calc R . .
C22 C 0.8306(4) 0.1812(3) 0.10714(19) 0.0327(12) Uani 1 1 d . . .
H22A H 0.7886 0.2287 0.1192 0.049 Uiso 1 1 calc R . .
H22B H 0.8328 0.1848 0.0740 0.049 Uiso 1 1 calc R . .
H22C H 0.9027 0.1844 0.1192 0.049 Uiso 1 1 calc R . .
C23 C 0.7791(4) 0.0854(3) 0.17450(16) 0.0296(11) Uani 1 1 d . . .
H23A H 0.7342 0.1298 0.1879 0.044 Uiso 1 1 calc R . .
H23B H 0.8515 0.0914 0.1859 0.044 Uiso 1 1 calc R . .
H23C H 0.7515 0.0291 0.1828 0.044 Uiso 1 1 calc R . .
C30 C 0.2224(3) 0.2070(3) 0.15984(16) 0.0198(9) Uani 1 1 d . . .
C31 C 0.2135(4) 0.1663(3) 0.20749(19) 0.0347(12) Uani 1 1 d . . .
H31A H 0.2159 0.2113 0.2306 0.052 Uiso 1 1 calc R . .
H31B H 0.2726 0.1268 0.2122 0.052 Uiso 1 1 calc R . .
H31C H 0.1465 0.1352 0.2099 0.052 Uiso 1 1 calc R . .
C32 C 0.1244(4) 0.2633(4) 0.1503(2) 0.0369(13) Uani 1 1 d . . .
H32A H 0.1228 0.3110 0.1719 0.055 Uiso 1 1 calc R . .
H32B H 0.0600 0.2290 0.1538 0.055 Uiso 1 1 calc R . .
H32C H 0.1282 0.2856 0.1193 0.055 Uiso 1 1 calc R . .
C33 C 0.2192(4) 0.1318(3) 0.12374(19) 0.0343(12) Uani 1 1 d . . .
H33A H 0.2251 0.1556 0.0931 0.051 Uiso 1 1 calc R . .
H33B H 0.1522 0.1008 0.1266 0.051 Uiso 1 1 calc R . .
H33C H 0.2783 0.0927 0.1293 0.051 Uiso 1 1 calc R . .
C40 C 0.3650(4) 0.3532(3) 0.20151(17) 0.0297(11) Uani 1 1 d . . .
C41 C 0.2576(5) 0.3956(4) 0.2156(2) 0.0462(15) Uani 1 1 d . . .
H41A H 0.2093 0.3517 0.2271 0.069 Uiso 1 1 calc R . .
H41B H 0.2258 0.4236 0.1892 0.069 Uiso 1 1 calc R . .
H41C H 0.2705 0.4381 0.2394 0.069 Uiso 1 1 calc R . .
C42 C 0.4351(5) 0.4279(3) 0.18391(18) 0.0348(12) Uani 1 1 d . . .
H42A H 0.4018 0.4537 0.1572 0.052 Uiso 1 1 calc R . .
H42B H 0.5052 0.4060 0.1757 0.052 Uiso 1 1 calc R . .
H42C H 0.4426 0.4710 0.2078 0.052 Uiso 1 1 calc R . .
C43 C 0.4156(4) 0.3103(3) 0.24429(16) 0.0318(12) Uani 1 1 d . . .
H43A H 0.3701 0.2635 0.2546 0.048 Uiso 1 1 calc R . .
H43B H 0.4226 0.3527 0.2686 0.048 Uiso 1 1 calc R . .
H43C H 0.4856 0.2879 0.2365 0.048 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C9 1.909(5) . ?
Ir1 C1 2.159(4) . ?
Ir1 P2 2.3555(11) . ?
Ir1 P1 2.3578(11) . ?
Ir1 Cl1 2.5340(12) . ?
P1 C7 1.832(4) . ?
P1 C20 1.895(5) . ?
P1 C10 1.906(4) . ?
C1 C2 1.512(6) . ?
C1 C6 1.523(5) . ?
C1 H1 0.9800 . ?
O1 C9 1.111(6) . ?
P2 C8 1.828(4) . ?
P2 C40 1.886(5) . ?
P2 C30 1.893(4) . ?
C2 C3 1.514(5) . ?
C2 C7 1.515(5) . ?
C2 H2 0.9800 . ?
C3 C4 1.530(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.531(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.519(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C8 1.508(6) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.528(6) . ?
C10 C12 1.537(6) . ?
C10 C13 1.542(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C20 C22 1.528(6) . ?
C20 C21 1.533(6) . ?
C20 C23 1.536(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C30 C32 1.514(6) . ?
C30 C31 1.514(6) . ?
C30 C33 1.556(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C40 C42 1.525(6) . ?
C40 C43 1.533(7) . ?
C40 C41 1.535(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Ir1 C1 174.72(18) . . ?
C9 Ir1 P2 97.11(12) . . ?
C1 Ir1 P2 81.91(11) . . ?
C9 Ir1 P1 98.11(13) . . ?
C1 Ir1 P1 82.02(11) . . ?
P2 Ir1 P1 161.82(4) . . ?
C9 Ir1 Cl1 94.76(14) . . ?
C1 Ir1 Cl1 90.49(12) . . ?
P2 Ir1 Cl1 94.44(4) . . ?
P1 Ir1 Cl1 94.15(4) . . ?
C7 P1 C20 105.0(2) . . ?
C7 P1 C10 103.9(2) . . ?
C20 P1 C10 110.0(2) . . ?
C7 P1 Ir1 102.52(13) . . ?
C20 P1 Ir1 118.98(15) . . ?
C10 P1 Ir1 114.51(15) . . ?
C2 C1 C6 114.2(4) . . ?
C2 C1 Ir1 113.3(3) . . ?
C6 C1 Ir1 112.9(3) . . ?
C2 C1 H1 105.1 . . ?
C6 C1 H1 105.1 . . ?
Ir1 C1 H1 105.1 . . ?
C8 P2 C40 106.2(2) . . ?
C8 P2 C30 104.1(2) . . ?
C40 P2 C30 110.1(2) . . ?
C8 P2 Ir1 102.86(14) . . ?
C40 P2 Ir1 118.23(17) . . ?
C30 P2 Ir1 113.75(14) . . ?
C1 C2 C3 112.3(4) . . ?
C1 C2 C7 110.1(3) . . ?
C3 C2 C7 112.9(3) . . ?
C1 C2 H2 107.0 . . ?
C3 C2 H2 107.0 . . ?
C7 C2 H2 107.0 . . ?
C2 C3 C4 112.5(4) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 C5 111.0(4) . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 113.0(4) . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C8 C6 C5 113.3(4) . . ?
C8 C6 C1 110.2(4) . . ?
C5 C6 C1 111.6(4) . . ?
C8 C6 H6 107.1 . . ?
C5 C6 H6 107.1 . . ?
C1 C6 H6 107.1 . . ?
C2 C7 P1 110.2(3) . . ?
C2 C7 H7A 109.6 . . ?
P1 C7 H7A 109.6 . . ?
C2 C7 H7B 109.6 . . ?
P1 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C6 C8 P2 110.2(3) . . ?
C6 C8 H8A 109.6 . . ?
P2 C8 H8A 109.6 . . ?
C6 C8 H8B 109.6 . . ?
P2 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O1 C9 Ir1 174.1(4) . . ?
C11 C10 C12 110.2(4) . . ?
C11 C10 C13 107.1(4) . . ?
C12 C10 C13 106.5(4) . . ?
C11 C10 P1 113.4(3) . . ?
C12 C10 P1 109.8(3) . . ?
C13 C10 P1 109.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 C20 C21 106.1(4) . . ?
C22 C20 C23 110.7(4) . . ?
C21 C20 C23 108.2(4) . . ?
C22 C20 P1 109.4(3) . . ?
C21 C20 P1 114.6(3) . . ?
C23 C20 P1 107.8(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C30 C31 110.0(4) . . ?
C32 C30 C33 106.3(4) . . ?
C31 C30 C33 107.5(4) . . ?
C32 C30 P2 112.8(3) . . ?
C31 C30 P2 110.4(3) . . ?
C33 C30 P2 109.7(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C42 C40 C43 111.0(5) . . ?
C42 C40 C41 105.3(4) . . ?
C43 C40 C41 108.8(4) . . ?
C42 C40 P2 108.4(3) . . ?
C43 C40 P2 108.5(3) . . ?
C41 C40 P2 114.9(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.934
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         4.404
_refine_diff_density_min         -3.284
_refine_diff_density_rms         0.186
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/toluene'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kj3026b
_database_code_depnum_ccdc_archive 'CCDC 1029333'
_audit_update_record             
;
2014-10-15 deposited with the CCDC.
2015-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
trans-[Iridium(hydrido)(carbonyl)Chloro{cis-1,3-Bis-((di-tert-butylphosphino)methyl)}-cyclohexane]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H49 Cl Ir O P2'
_chemical_formula_weight         655.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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'

_cell_length_a                   12.5453(2)
_cell_length_b                   15.2101(3)
_cell_length_c                   15.5649(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.996(2)
_cell_angle_gamma                90.00
_cell_volume                     2962.80(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    30747
_cell_measurement_theta_min      2.4168
_cell_measurement_theta_max      28.9626

_exptl_crystal_description       blocks
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324
_exptl_absorpt_coefficient_mu    4.718
_exptl_absorpt_correction_T_min  0.51824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1829
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            70507
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         29.03
_reflns_number_total             7422
_reflns_number_gt                6467
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7422
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.425
_refine_ls_restrained_S_all      1.425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.413469(11) 0.048375(9) 0.221347(9) 0.02831(7) Uani 1 1 d . . .
P1 P 0.60063(8) 0.03588(7) 0.24522(7) 0.0331(2) Uani 1 1 d . . .
Cl1 Cl 0.37035(9) -0.08183(7) 0.31477(7) 0.0436(2) Uani 1 1 d . . .
C1 C 0.4515(3) 0.1579(2) 0.1431(2) 0.0346(8) Uani 1 1 d . . .
H1 H 0.4440 0.1365 0.0836 0.042 Uiso 1 1 calc R . .
O1 O 0.3882(4) -0.0518(3) 0.0522(3) 0.0762(13) Uani 1 1 d . . .
P2 P 0.24226(8) 0.11377(7) 0.21804(7) 0.0365(2) Uani 1 1 d . . .
C2 C 0.5652(3) 0.1915(3) 0.1563(3) 0.0392(9) Uani 1 1 d . . .
H2 H 0.5698 0.2256 0.2099 0.047 Uiso 1 1 calc R . .
C3 C 0.5892(4) 0.2553(3) 0.0833(3) 0.0488(11) Uani 1 1 d . . .
H3A H 0.6615 0.2776 0.0930 0.059 Uiso 1 1 calc R . .
H3B H 0.5841 0.2241 0.0288 0.059 Uiso 1 1 calc R . .
C4 C 0.5103(4) 0.3326(3) 0.0789(3) 0.0602(13) Uani 1 1 d . . .
H4A H 0.5244 0.3695 0.1292 0.072 Uiso 1 1 calc R . .
H4B H 0.5219 0.3678 0.0284 0.072 Uiso 1 1 calc R . .
C5 C 0.3943(4) 0.3027(3) 0.0747(3) 0.0508(11) Uani 1 1 d . . .
H5A H 0.3760 0.2761 0.0190 0.061 Uiso 1 1 calc R . .
H5B H 0.3485 0.3535 0.0803 0.061 Uiso 1 1 calc R . .
C6 C 0.3742(4) 0.2360(3) 0.1463(3) 0.0412(9) Uani 1 1 d . . .
H6 H 0.3899 0.2658 0.2016 0.049 Uiso 1 1 calc R . .
C7 C 0.6477(3) 0.1164(3) 0.1681(3) 0.0420(9) Uani 1 1 d . . .
H7A H 0.7164 0.1399 0.1894 0.050 Uiso 1 1 calc R . .
H7B H 0.6563 0.0880 0.1132 0.050 Uiso 1 1 calc R . .
C8 C 0.2564(4) 0.2062(3) 0.1432(3) 0.0451(10) Uani 1 1 d . . .
H8A H 0.2332 0.1881 0.0851 0.054 Uiso 1 1 calc R . .
H8B H 0.2117 0.2548 0.1591 0.054 Uiso 1 1 calc R . .
C9 C 0.3960(3) -0.0198(3) 0.1157(3) 0.0415(9) Uani 1 1 d . . .
C11 C 0.6563(4) 0.0742(3) 0.3564(3) 0.0482(10) Uani 1 1 d . . .
C12 C 0.7769(5) 0.0588(4) 0.3697(5) 0.0777(19) Uani 1 1 d . . .
H12A H 0.7918 -0.0027 0.3638 0.117 Uiso 1 1 calc R . .
H12B H 0.8019 0.0782 0.4262 0.117 Uiso 1 1 calc R . .
H12C H 0.8127 0.0913 0.3273 0.117 Uiso 1 1 calc R . .
C13 C 0.5973(5) 0.0255(4) 0.4262(3) 0.0667(15) Uani 1 1 d . . .
H13A H 0.5219 0.0367 0.4177 0.100 Uiso 1 1 calc R . .
H13B H 0.6230 0.0462 0.4821 0.100 Uiso 1 1 calc R . .
H13C H 0.6102 -0.0365 0.4222 0.100 Uiso 1 1 calc R . .
C14 C 0.6375(4) 0.1732(3) 0.3671(3) 0.0605(13) Uani 1 1 d . . .
H14A H 0.5623 0.1853 0.3599 0.091 Uiso 1 1 calc R . .
H14B H 0.6738 0.2049 0.3245 0.091 Uiso 1 1 calc R . .
H14C H 0.6646 0.1913 0.4235 0.091 Uiso 1 1 calc R . .
C15 C 0.6686(4) -0.0722(3) 0.2173(3) 0.0482(10) Uani 1 1 d . . .
C16 C 0.6122(4) -0.1109(3) 0.1366(4) 0.0660(15) Uani 1 1 d . . .
H16A H 0.6150 -0.0699 0.0900 0.099 Uiso 1 1 calc R . .
H16B H 0.5390 -0.1229 0.1467 0.099 Uiso 1 1 calc R . .
H16C H 0.6470 -0.1646 0.1220 0.099 Uiso 1 1 calc R . .
C17 C 0.7872(5) -0.0580(4) 0.1971(5) 0.0758(19) Uani 1 1 d . . .
H17A H 0.7906 -0.0151 0.1521 0.114 Uiso 1 1 calc R . .
H17B H 0.8166 -0.1126 0.1787 0.114 Uiso 1 1 calc R . .
H17C H 0.8275 -0.0376 0.2479 0.114 Uiso 1 1 calc R . .
C18 C 0.6602(5) -0.1403(3) 0.2901(4) 0.0714(15) Uani 1 1 d . . .
H18A H 0.6953 -0.1179 0.3423 0.107 Uiso 1 1 calc R . .
H18B H 0.6937 -0.1941 0.2744 0.107 Uiso 1 1 calc R . .
H18C H 0.5863 -0.1511 0.2986 0.107 Uiso 1 1 calc R . .
C21 C 0.1196(4) 0.0514(3) 0.1694(4) 0.0565(13) Uani 1 1 d . . .
C22 C 0.0822(5) -0.0147(4) 0.2342(5) 0.0808(19) Uani 1 1 d . . .
H22A H 0.0602 0.0159 0.2840 0.121 Uiso 1 1 calc R . .
H22B H 0.1397 -0.0541 0.2511 0.121 Uiso 1 1 calc R . .
H22C H 0.0230 -0.0476 0.2085 0.121 Uiso 1 1 calc R . .
C23 C 0.0268(4) 0.1148(5) 0.1397(5) 0.0848(19) Uani 1 1 d . . .
H23A H 0.0515 0.1563 0.0992 0.127 Uiso 1 1 calc R . .
H23B H 0.0031 0.1456 0.1887 0.127 Uiso 1 1 calc R . .
H23C H -0.0315 0.0815 0.1130 0.127 Uiso 1 1 calc R . .
C24 C 0.1522(5) -0.0012(5) 0.0933(4) 0.0813(18) Uani 1 1 d . . .
H24A H 0.1765 0.0379 0.0504 0.122 Uiso 1 1 calc R . .
H24B H 0.0921 -0.0343 0.0694 0.122 Uiso 1 1 calc R . .
H24C H 0.2089 -0.0408 0.1118 0.122 Uiso 1 1 calc R . .
C25 C 0.2085(4) 0.1642(3) 0.3250(3) 0.0507(11) Uani 1 1 d . . .
C26 C 0.0933(4) 0.2013(4) 0.3235(4) 0.0737(17) Uani 1 1 d . . .
H26A H 0.0430 0.1549 0.3100 0.111 Uiso 1 1 calc R . .
H26B H 0.0845 0.2466 0.2807 0.111 Uiso 1 1 calc R . .
H26C H 0.0810 0.2254 0.3790 0.111 Uiso 1 1 calc R . .
C27 C 0.2263(5) 0.0956(4) 0.3976(3) 0.0716(16) Uani 1 1 d . . .
H27A H 0.1798 0.0463 0.3858 0.107 Uiso 1 1 calc R . .
H27B H 0.2110 0.1217 0.4515 0.107 Uiso 1 1 calc R . .
H27C H 0.2993 0.0761 0.4005 0.107 Uiso 1 1 calc R . .
C28 C 0.2831(5) 0.2422(4) 0.3462(3) 0.0666(15) Uani 1 1 d . . .
H28A H 0.2728 0.2859 0.3019 0.100 Uiso 1 1 calc R . .
H28B H 0.3559 0.2224 0.3493 0.100 Uiso 1 1 calc R . .
H28C H 0.2672 0.2670 0.4005 0.100 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C9 1.943(4) . ?
Ir1 C1 2.137(4) . ?
Ir1 P1 2.3591(10) . ?
Ir1 P2 2.3643(10) . ?
Ir1 Cl1 2.5374(10) . ?
P1 C7 1.841(4) . ?
P1 C11 1.911(4) . ?
P1 C15 1.915(5) . ?
C1 C2 1.516(6) . ?
C1 C6 1.536(5) . ?
C1 H1 0.9800 . ?
O1 C9 1.101(5) . ?
P2 C8 1.842(4) . ?
P2 C25 1.907(4) . ?
P2 C21 1.918(5) . ?
C2 C3 1.540(5) . ?
C2 C7 1.544(6) . ?
C2 H2 0.9800 . ?
C3 C4 1.534(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.522(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.542(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C8 1.544(6) . ?
C6 H6 0.9800 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 C12 1.531(7) . ?
C11 C14 1.535(7) . ?
C11 C13 1.546(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.517(7) . ?
C15 C18 1.544(7) . ?
C15 C17 1.557(7) . ?
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 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C24 1.510(8) . ?
C21 C22 1.521(8) . ?
C21 C23 1.557(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C28 1.533(8) . ?
C25 C27 1.543(7) . ?
C25 C26 1.550(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Ir1 C1 87.16(16) . . ?
C9 Ir1 P1 98.18(13) . . ?
C1 Ir1 P1 83.87(11) . . ?
C9 Ir1 P2 99.07(13) . . ?
C1 Ir1 P2 84.16(11) . . ?
P1 Ir1 P2 158.44(4) . . ?
C9 Ir1 Cl1 93.00(13) . . ?
C1 Ir1 Cl1 179.40(11) . . ?
P1 Ir1 Cl1 95.53(4) . . ?
P2 Ir1 Cl1 96.39(4) . . ?
C7 P1 C11 105.9(2) . . ?
C7 P1 C15 104.8(2) . . ?
C11 P1 C15 109.1(2) . . ?
C7 P1 Ir1 101.80(14) . . ?
C11 P1 Ir1 114.52(15) . . ?
C15 P1 Ir1 119.16(15) . . ?
C2 C1 C6 109.0(3) . . ?
C2 C1 Ir1 115.5(3) . . ?
C6 C1 Ir1 114.7(2) . . ?
C2 C1 H1 105.6 . . ?
C6 C1 H1 105.6 . . ?
Ir1 C1 H1 105.6 . . ?
C8 P2 C25 106.4(2) . . ?
C8 P2 C21 103.8(2) . . ?
C25 P2 C21 108.8(2) . . ?
C8 P2 Ir1 101.97(14) . . ?
C25 P2 Ir1 114.02(16) . . ?
C21 P2 Ir1 120.22(16) . . ?
C1 C2 C3 110.0(3) . . ?
C1 C2 C7 112.5(3) . . ?
C3 C2 C7 113.0(3) . . ?
C1 C2 H2 107.0 . . ?
C3 C2 H2 107.0 . . ?
C7 C2 H2 107.0 . . ?
C4 C3 C2 111.0(4) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 112.6(4) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 111.7(4) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C1 C6 C5 110.5(3) . . ?
C1 C6 C8 112.2(3) . . ?
C5 C6 C8 112.0(4) . . ?
C1 C6 H6 107.3 . . ?
C5 C6 H6 107.3 . . ?
C8 C6 H6 107.3 . . ?
C2 C7 P1 109.1(3) . . ?
C2 C7 H7A 109.9 . . ?
P1 C7 H7A 109.9 . . ?
C2 C7 H7B 109.9 . . ?
P1 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C6 C8 P2 109.8(3) . . ?
C6 C8 H8A 109.7 . . ?
P2 C8 H8A 109.7 . . ?
C6 C8 H8B 109.7 . . ?
P2 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O1 C9 Ir1 173.7(4) . . ?
C12 C11 C14 107.1(4) . . ?
C12 C11 C13 110.5(5) . . ?
C14 C11 C13 107.9(4) . . ?
C12 C11 P1 111.8(4) . . ?
C14 C11 P1 110.4(3) . . ?
C13 C11 P1 109.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C18 107.2(4) . . ?
C16 C15 C17 106.4(4) . . ?
C18 C15 C17 110.9(5) . . ?
C16 C15 P1 109.4(3) . . ?
C18 C15 P1 110.8(3) . . ?
C17 C15 P1 112.0(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C21 C22 106.4(5) . . ?
C24 C21 C23 109.5(5) . . ?
C22 C21 C23 110.3(5) . . ?
C24 C21 P2 108.5(4) . . ?
C22 C21 P2 110.0(4) . . ?
C23 C21 P2 112.0(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C27 108.1(5) . . ?
C28 C25 C26 106.0(4) . . ?
C27 C25 C26 110.2(4) . . ?
C28 C25 P2 109.2(3) . . ?
C27 C25 P2 109.7(3) . . ?
C26 C25 P2 113.4(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.080
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.159
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/hexane'
_chemical_properties_physical    Moisture-sensitive
