#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:45:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178580 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/91/4069171.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_4069171
loop_
_publ_author_name
'Crestani, Marco G.'
'Steffen, Andreas'
'Kenwright, Alan M.'
'Batsanov, Andrei S.'
'Howard, Judith A. K.'
'Marder, Todd B.'
_publ_section_title
;
 Oxidative Addition of X−H (X = C, N, O) Bonds to [Ir(PMe3)4]Cl and
 Catalytic Hydration of Acetonitrile Using its Peroxo Derivative,
 [Ir(O2)(PMe3)4]Cl, as Catalyst Precursor
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2904
_journal_paper_doi               10.1021/om9000633
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C12 H36 Ir P4 1+,C24 H20 B 1-,0.5(C4 H8 O)'
_chemical_formula_sum            'C38 H60 B Ir O0.5 P4'
_chemical_formula_weight         851.75
_chemical_name_systematic
; tetrakis(trimethylphosphine)iridium tetraphenylborate  
 tetrahydrofurane hemisolvate 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.14(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.795(2)
_cell_length_b                   19.114(2)
_cell_length_c                   21.176(2)
_cell_measurement_reflns_used    9201
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.29
_cell_volume                     7833.0(14)
_computing_cell_refinement       'SAINT version 6.45A (Bruker, 2003)'
_computing_data_collection       'SMART version 5.049 (Bruker, 1998)'
_computing_data_reduction        'SAINT version 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Siemens SMART 1K CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55081
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.599
_exptl_absorpt_correction_T_max  0.6571
_exptl_absorpt_correction_T_min  0.4331
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'SADABS 2006/1 (Bruker, 2003), R(int)=0.060 before correction'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.619
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         11196
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0194P)²+24.1956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                8466
_reflns_number_total             11196
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om9000633_si_002.cif
_cod_data_source_block           7
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7832.9(15)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4069171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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 0.2500 0.693724(8) 0.5000 0.01434(4) Uani 1 2 d S . .
P1 P 0.29017(4) 0.71609(4) 0.40788(3) 0.01919(14) Uani 1 1 d . . .
P2 P 0.13993(4) 0.67319(4) 0.44103(3) 0.01832(14) Uani 1 1 d . . .
C1 C 0.36735(17) 0.77059(18) 0.41914(15) 0.0297(7) Uani 1 1 d . . .
H1A H 0.3767 0.7833 0.3769 0.040(6) Uiso 1 1 d R . .
H1B H 0.4069 0.7446 0.4440 0.040(6) Uiso 1 1 d R . .
H1C H 0.3602 0.8133 0.4427 0.040(6) Uiso 1 1 d R . .
C2 C 0.23426(17) 0.77105(18) 0.34790(15) 0.0308(7) Uani 1 1 d . . .
H2A H 0.2591 0.7852 0.3145 0.047(7) Uiso 1 1 d R . .
H2B H 0.2205 0.8129 0.3689 0.047(7) Uiso 1 1 d R . .
H2C H 0.1928 0.7445 0.3279 0.047(7) Uiso 1 1 d R . .
C3 C 0.31139(16) 0.64596(17) 0.35681(15) 0.0281(7) Uani 1 1 d . . .
H3A H 0.3222 0.6660 0.3174 0.042(6) Uiso 1 1 d R . .
H3B H 0.2720 0.6140 0.3451 0.042(6) Uiso 1 1 d R . .
H3C H 0.3516 0.6201 0.3805 0.042(6) Uiso 1 1 d R . .
C4 C 0.08768(16) 0.61852(18) 0.48301(15) 0.0297(7) Uani 1 1 d . . .
H4A H 0.0436 0.6076 0.4538 0.032(6) Uiso 1 1 d R . .
H4B H 0.0789 0.6434 0.5210 0.032(6) Uiso 1 1 d R . .
H4C H 0.1126 0.5749 0.4968 0.032(6) Uiso 1 1 d R . .
C5 C 0.08133(16) 0.74545(17) 0.41167(15) 0.0266(6) Uani 1 1 d . . .
H5A H 0.0351 0.7269 0.3938 0.049(7) Uiso 1 1 d R . .
H5B H 0.0981 0.7711 0.3779 0.049(7) Uiso 1 1 d R . .
H5C H 0.0791 0.7772 0.4475 0.049(7) Uiso 1 1 d R . .
C6 C 0.13330(16) 0.61935(16) 0.36871(14) 0.0267(6) Uani 1 1 d . . .
H6A H 0.0851 0.6045 0.3534 0.039(6) Uiso 1 1 d R . .
H6B H 0.1628 0.5778 0.3788 0.039(6) Uiso 1 1 d R . .
H6C H 0.1482 0.6465 0.3347 0.039(6) Uiso 1 1 d R . .
Ir2 Ir 0.2500 0.192750(7) 0.5000 0.01350(4) Uani 1 2 d S . .
P3 P 0.25977(4) 0.16463(4) 0.39731(3) 0.01832(14) Uani 1 1 d . . .
P4 P 0.13340(4) 0.21484(4) 0.46810(4) 0.02022(14) Uani 1 1 d . . .
C7 C 0.33125(16) 0.10494(17) 0.39706(14) 0.0267(6) Uani 1 1 d . . .
H7A H 0.3281 0.0862 0.3533 0.030(5) Uiso 1 1 d R . .
H7B H 0.3294 0.0662 0.4270 0.030(5) Uiso 1 1 d R . .
H7C H 0.3752 0.1300 0.4107 0.030(5) Uiso 1 1 d R . .
C8 C 0.27021(17) 0.22980(18) 0.33685(15) 0.0299(7) Uani 1 1 d . . .
H8A H 0.2805 0.2063 0.2988 0.041(6) Uiso 1 1 d R . .
H8B H 0.3083 0.2615 0.3551 0.041(6) Uiso 1 1 d R . .
H8C H 0.2274 0.2568 0.3241 0.041(6) Uiso 1 1 d R . .
C9 C 0.18997(16) 0.11268(17) 0.35047(15) 0.0286(7) Uani 1 1 d . . .
H9A H 0.2038 0.0939 0.3119 0.033(6) Uiso 1 1 d R . .
H9B H 0.1488 0.1422 0.3371 0.033(6) Uiso 1 1 d R . .
H9C H 0.1789 0.0737 0.3768 0.033(6) Uiso 1 1 d R . .
C10 C 0.11225(17) 0.27270(16) 0.39821(15) 0.0286(7) Uani 1 1 d . . .
H10A H 0.0630 0.2848 0.3901 0.048(7) Uiso 1 1 d R . .
H10B H 0.1224 0.2491 0.3601 0.048(7) Uiso 1 1 d R . .
H10C H 0.1400 0.3155 0.4068 0.048(7) Uiso 1 1 d R . .
C11 C 0.06856(16) 0.14563(19) 0.44602(16) 0.0327(7) Uani 1 1 d . . .
H11A H 0.0229 0.1670 0.4319 0.077(9) Uiso 1 1 d R . .
H11B H 0.0684 0.1154 0.4834 0.077(9) Uiso 1 1 d R . .
H11C H 0.0795 0.1176 0.4107 0.077(9) Uiso 1 1 d R . .
C12 C 0.09475(18) 0.2653(2) 0.52432(17) 0.0364(8) Uani 1 1 d . . .
H12A H 0.0470 0.2774 0.5039 0.045(7) Uiso 1 1 d R . .
H12B H 0.1214 0.3083 0.5363 0.045(7) Uiso 1 1 d R . .
H12C H 0.0949 0.2374 0.5633 0.045(7) Uiso 1 1 d R . .
B B -0.00361(15) 0.92490(16) 0.27378(15) 0.0160(6) Uani 1 1 d . . .
C13 C 0.04913(14) 0.93414(14) 0.34480(14) 0.0187(5) Uani 1 1 d . . .
C14 C 0.12096(15) 0.92872(15) 0.35169(15) 0.0249(6) Uani 1 1 d . . .
H14 H 0.1395 0.9221 0.3142 0.030 Uiso 1 1 d R . .
C15 C 0.16610(17) 0.93213(17) 0.41185(17) 0.0325(8) Uani 1 1 d . . .
H15 H 0.2145 0.9288 0.4144 0.039 Uiso 1 1 d R . .
C16 C 0.14137(19) 0.94013(17) 0.46750(17) 0.0346(8) Uani 1 1 d . . .
H16 H 0.1723 0.9432 0.5083 0.041 Uiso 1 1 d R . .
C17 C 0.07039(19) 0.94356(17) 0.46307(16) 0.0329(7) Uani 1 1 d . . .
H17 H 0.0524 0.9483 0.5010 0.040 Uiso 1 1 d R . .
C18 C 0.02596(16) 0.94048(15) 0.40267(14) 0.0234(6) Uani 1 1 d . . .
H18 H -0.0224 0.9426 0.4007 0.028 Uiso 1 1 d R . .
C19 C -0.07903(14) 0.96269(14) 0.27080(13) 0.0187(5) Uani 1 1 d . . .
C20 C -0.08602(16) 1.02474(15) 0.30418(15) 0.0245(6) Uani 1 1 d . . .
H20 H -0.0458 1.0457 0.3294 0.029 Uiso 1 1 d R . .
C21 C -0.14946(18) 1.05723(17) 0.30136(17) 0.0322(7) Uani 1 1 d . . .
H21 H -0.1519 1.0986 0.3257 0.039 Uiso 1 1 d R . .
C22 C -0.20873(18) 1.02994(19) 0.26350(17) 0.0341(8) Uani 1 1 d . . .
H22 H -0.2521 1.0519 0.2622 0.041 Uiso 1 1 d R . .
C23 C -0.20405(16) 0.97057(19) 0.22758(15) 0.0304(7) Uani 1 1 d . . .
H23 H -0.2442 0.9517 0.2003 0.037 Uiso 1 1 d R . .
C24 C -0.13994(15) 0.93810(16) 0.23151(14) 0.0231(6) Uani 1 1 d . . .
H24 H -0.1378 0.8972 0.2066 0.028 Uiso 1 1 d R . .
C25 C 0.02554(13) 0.96118(14) 0.21393(13) 0.0162(5) Uani 1 1 d . . .
C26 C 0.07540(14) 1.01367(15) 0.22063(15) 0.0208(6) Uani 1 1 d . . .
H26 H 0.0963 1.0294 0.2628 0.025 Uiso 1 1 d R . .
C27 C 0.09579(15) 1.04450(15) 0.16781(16) 0.0243(6) Uani 1 1 d . . .
H27 H 0.1301 1.0800 0.1747 0.029 Uiso 1 1 d R . .
C28 C 0.06668(15) 1.02350(16) 0.10552(15) 0.0248(6) Uani 1 1 d . . .
H28 H 0.0812 1.0435 0.0696 0.030 Uiso 1 1 d R . .
C29 C 0.01606(16) 0.97238(16) 0.09683(14) 0.0239(6) Uani 1 1 d . . .
H29 H -0.0057 0.9582 0.0545 0.029 Uiso 1 1 d R . .
C30 C -0.00358(15) 0.94219(14) 0.14962(14) 0.0199(5) Uani 1 1 d . . .
H30 H -0.0379 0.9067 0.1422 0.024 Uiso 1 1 d R . .
C31 C -0.01035(13) 0.83976(14) 0.26297(12) 0.0163(5) Uani 1 1 d . . .
C32 C 0.03835(14) 0.80192(14) 0.23715(14) 0.0193(5) Uani 1 1 d . . .
H32 H 0.0736 0.8269 0.2226 0.023 Uiso 1 1 d R . .
C33 C 0.03721(15) 0.72968(15) 0.23224(14) 0.0225(6) Uani 1 1 d . . .
H33A H 0.0722 0.7066 0.2156 0.027 Uiso 1 1 d R . .
C34 C -0.01388(15) 0.69090(15) 0.25158(13) 0.0226(6) Uani 1 1 d . . .
H34 H -0.0156 0.6414 0.2470 0.027 Uiso 1 1 d R . .
C35 C -0.06277(15) 0.72642(15) 0.27763(14) 0.0217(6) Uani 1 1 d . . .
H35 H -0.0982 0.7011 0.2916 0.026 Uiso 1 1 d R . .
C36 C -0.06036(15) 0.79868(14) 0.28338(13) 0.0196(5) Uani 1 1 d . . .
H36 H -0.0942 0.8213 0.3021 0.023 Uiso 1 1 d R . .
O O 0.1752(3) 0.4172(3) 0.4983(2) 0.0398(12) Uani 0.50 1 d PD A -1
C37 C 0.2357(5) 0.4041(6) 0.5465(5) 0.078(3) Uiso 0.50 1 d PD A -1
H37A H 0.2469 0.3535 0.5481 0.102 Uiso 0.50 1 calc PR A -1
H37B H 0.2283 0.4186 0.5894 0.102 Uiso 0.50 1 calc PR A -1
C38 C 0.2959(6) 0.4466(6) 0.5288(6) 0.069(3) Uiso 0.50 1 d PD A -1
H38A H 0.3172 0.4782 0.5646 0.090 Uiso 0.50 1 calc PR A -1
H38B H 0.3319 0.4152 0.5186 0.090 Uiso 0.50 1 calc PR A -1
C39 C 0.2611(4) 0.4883(4) 0.4696(4) 0.0421(17) Uiso 0.50 1 d PD A -1
H39A H 0.2479 0.5356 0.4816 0.055 Uiso 0.50 1 calc PR A -1
H39B H 0.2915 0.4925 0.4381 0.055 Uiso 0.50 1 calc PR A -1
C40 C 0.1995(4) 0.4454(5) 0.4433(4) 0.045(2) Uiso 0.50 1 d PD A -1
H40A H 0.1632 0.4744 0.4163 0.059 Uiso 0.50 1 calc PR A -1
H40B H 0.2117 0.4069 0.4164 0.059 Uiso 0.50 1 calc PR A -1
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'
B B 0.0013 0.0007 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 0.00 0.0650
-1.00 -1.00 0.00 0.0800
0.00 1.00 2.00 0.0800
1.00 0.00 -1.00 0.0600
-1.00 0.00 1.00 0.1100
2.00 -3.00 1.00 0.0700
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
P1 Ir1 P1 158.55(4) . 2_556
P1 Ir1 P2 91.61(3) . .
P1 Ir1 P2 92.02(3) 2_556 .
P1 Ir1 P2 92.02(3) . 2_556
P1 Ir1 P2 91.62(3) 2_556 2_556
P2 Ir1 P2 160.40(4) . 2_556
C1 P1 C3 101.90(15) . .
C1 P1 C2 97.50(16) . .
C3 P1 C2 101.03(15) . .
C1 P1 Ir1 115.19(10) . .
C3 P1 Ir1 122.03(11) . .
C2 P1 Ir1 115.44(11) . .
C5 P2 C6 102.24(14) . .
C5 P2 C4 102.36(16) . .
C6 P2 C4 97.90(15) . .
C5 P2 Ir1 121.05(11) . .
C6 P2 Ir1 116.30(10) . .
C4 P2 Ir1 113.64(10) . .
P1 C1 H1A 109.6 . .
P1 C1 H1B 109.4 . .
H1A C1 H1B 109.4 . .
P1 C1 H1C 109.6 . .
H1A C1 H1C 109.4 . .
H1B C1 H1C 109.4 . .
P1 C2 H2A 109.7 . .
P1 C2 H2B 109.7 . .
H2A C2 H2B 109.4 . .
P1 C2 H2C 109.3 . .
H2A C2 H2C 109.4 . .
H2B C2 H2C 109.3 . .
P1 C3 H3A 109.6 . .
P1 C3 H3B 109.7 . .
H3A C3 H3B 109.4 . .
P1 C3 H3C 109.2 . .
H3A C3 H3C 109.4 . .
H3B C3 H3C 109.4 . .
P2 C4 H4A 109.5 . .
P2 C4 H4B 109.7 . .
H4A C4 H4B 109.4 . .
P2 C4 H4C 109.3 . .
H4A C4 H4C 109.4 . .
H4B C4 H4C 109.5 . .
P2 C5 H5A 109.4 . .
P2 C5 H5B 109.8 . .
H5A C5 H5B 109.4 . .
P2 C5 H5C 109.5 . .
H5A C5 H5C 109.4 . .
H5B C5 H5C 109.4 . .
P2 C6 H6A 109.5 . .
P2 C6 H6B 109.7 . .
H6A C6 H6B 109.3 . .
P2 C6 H6C 109.7 . .
H6A C6 H6C 109.3 . .
H6B C6 H6C 109.3 . .
P3 Ir2 P3 152.82(4) . 2_556
P3 Ir2 P4 92.41(3) . 2_556
P3 Ir2 P4 92.53(3) 2_556 2_556
P3 Ir2 P4 92.53(3) . .
P3 Ir2 P4 92.41(3) 2_556 .
P4 Ir2 P4 158.87(4) 2_556 .
C9 P3 C7 99.11(15) . .
C9 P3 C8 100.07(15) . .
C7 P3 C8 102.87(15) . .
C9 P3 Ir2 116.15(11) . .
C7 P3 Ir2 111.82(10) . .
C8 P3 Ir2 123.37(11) . .
C12 P4 C10 98.81(16) . .
C12 P4 C11 100.43(17) . .
C10 P4 C11 101.62(15) . .
C12 P4 Ir2 115.99(12) . .
C10 P4 Ir2 113.20(11) . .
C11 P4 Ir2 123.15(12) . .
P3 C7 H7A 109.7 . .
P3 C7 H7B 109.7 . .
H7A C7 H7B 109.3 . .
P3 C7 H7C 109.6 . .
H7A C7 H7C 109.3 . .
H7B C7 H7C 109.3 . .
P3 C8 H8A 109.7 . .
P3 C8 H8B 109.6 . .
H8A C8 H8B 109.4 . .
P3 C8 H8C 109.4 . .
H8A C8 H8C 109.4 . .
H8B C8 H8C 109.4 . .
P3 C9 H9A 109.9 . .
P3 C9 H9B 109.4 . .
H9A C9 H9B 109.2 . .
P3 C9 H9C 109.8 . .
H9A C9 H9C 109.2 . .
H9B C9 H9C 109.2 . .
P4 C10 H10A 109.6 . .
P4 C10 H10B 109.7 . .
H10A C10 H10B 109.4 . .
P4 C10 H10C 109.3 . .
H10A C10 H10C 109.4 . .
H10B C10 H10C 109.4 . .
P4 C11 H11A 109.1 . .
P4 C11 H11B 109.9 . .
H11A C11 H11B 109.5 . .
P4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
P4 C12 H12A 109.6 . .
P4 C12 H12B 109.7 . .
H12A C12 H12B 109.3 . .
P4 C12 H12C 109.6 . .
H12A C12 H12C 109.3 . .
H12B C12 H12C 109.3 . .
C31 B C19 112.5(2) . .
C31 B C13 104.5(2) . .
C19 B C13 112.5(2) . .
C31 B C25 109.9(2) . .
C19 B C25 104.3(2) . .
C13 B C25 113.5(2) . .
C18 C13 C14 115.2(3) . .
C18 C13 B 123.1(3) . .
C14 C13 B 121.4(3) . .
C15 C14 C13 122.2(3) . .
C15 C14 H14 118.9 . .
C13 C14 H14 119.0 . .
C16 C15 C14 120.8(3) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.5 . .
C15 C16 C17 118.9(3) . .
C15 C16 H16 120.6 . .
C17 C16 H16 120.5 . .
C16 C17 C18 119.6(3) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.3 . .
C17 C18 C13 123.2(3) . .
C17 C18 H18 118.3 . .
C13 C18 H18 118.5 . .
C24 C19 C20 114.9(3) . .
C24 C19 B 122.5(2) . .
C20 C19 B 122.4(3) . .
C21 C20 C19 122.7(3) . .
C21 C20 H20 118.6 . .
C19 C20 H20 118.7 . .
C22 C21 C20 120.4(3) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C23 119.0(3) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.8 . .
C22 C23 C24 119.8(3) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C19 C24 C23 123.1(3) . .
C19 C24 H24 118.4 . .
C23 C24 H24 118.6 . .
C26 C25 C30 114.9(3) . .
C26 C25 B 125.3(3) . .
C30 C25 B 119.7(2) . .
C25 C26 C27 122.7(3) . .
C25 C26 H26 118.8 . .
C27 C26 H26 118.5 . .
C28 C27 C26 120.6(3) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.8 . .
C27 C28 C29 118.5(3) . .
C27 C28 H28 120.8 . .
C29 C28 H28 120.8 . .
C28 C29 C30 120.4(3) . .
C28 C29 H29 120.0 . .
C30 C29 H29 119.6 . .
C29 C30 C25 123.0(3) . .
C29 C30 H30 118.5 . .
C25 C30 H30 118.5 . .
C36 C31 C32 114.8(3) . .
C36 C31 B 123.6(2) . .
C32 C31 B 121.4(2) . .
C33 C32 C31 122.8(3) . .
C33 C32 H32 118.6 . .
C31 C32 H32 118.6 . .
C34 C33 C32 120.9(3) . .
C34 C33 H33A 119.8 . .
C32 C33 H33A 119.4 . .
C33 C34 C35 118.0(3) . .
C33 C34 H34 121.0 . .
C35 C34 H34 121.0 . .
C36 C35 C34 120.5(3) . .
C36 C35 H35 119.6 . .
C34 C35 H35 119.9 . .
C35 C36 C31 123.0(3) . .
C35 C36 H36 118.4 . .
C31 C36 H36 118.6 . .
C37 O C40 105.6(7) . .
O C37 C38 108.0(8) . .
O C37 H37A 110.1 . .
C38 C37 H37A 110.1 . .
O C37 H37B 110.1 . .
C38 C37 H37B 110.1 . .
H37A C37 H37B 108.4 . .
C39 C38 C37 103.6(8) . .
C39 C38 H38A 111.0 . .
C37 C38 H38A 111.0 . .
C39 C38 H38B 111.0 . .
C37 C38 H38B 111.0 . .
H38A C38 H38B 109.0 . .
C40 C39 C38 102.4(7) . .
C40 C39 H39A 111.3 . .
C38 C39 H39A 111.3 . .
C40 C39 H39B 111.3 . .
C38 C39 H39B 111.3 . .
H39A C39 H39B 109.2 . .
O C40 C39 106.9(7) . .
O C40 H40A 110.3 . .
C39 C40 H40A 110.3 . .
O C40 H40B 110.3 . .
C39 C40 H40B 110.3 . .
H40A C40 H40B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 P1 2.2963(7) .
Ir1 P1 2.2964(7) 2_556
Ir1 P2 2.3056(7) .
Ir1 P2 2.3056(7) 2_556
P1 C1 1.823(3) .
P1 C3 1.826(3) .
P1 C2 1.830(3) .
P2 C5 1.827(3) .
P2 C6 1.827(3) .
P2 C4 1.827(3) .
C1 H1A 0.9812 .
C1 H1B 0.9810 .
C1 H1C 0.9811 .
C2 H2A 0.9813 .
C2 H2B 0.9815 .
C2 H2C 0.9813 .
C3 H3A 0.9806 .
C3 H3B 0.9805 .
C3 H3C 0.9805 .
C4 H4A 0.9805 .
C4 H4B 0.9805 .
C4 H4C 0.9805 .
C5 H5A 0.9805 .
C5 H5B 0.9811 .
C5 H5C 0.9808 .
C6 H6A 0.9819 .
C6 H6B 0.9821 .
C6 H6C 0.9822 .
Ir2 P3 2.2874(7) .
Ir2 P3 2.2874(7) 2_556
Ir2 P4 2.3034(8) 2_556
Ir2 P4 2.3034(8) .
P3 C9 1.817(3) .
P3 C7 1.818(3) .
P3 C8 1.829(3) .
P4 C12 1.821(3) .
P4 C10 1.824(3) .
P4 C11 1.834(3) .
C7 H7A 0.9823 .
C7 H7B 0.9819 .
C7 H7C 0.9820 .
C8 H8A 0.9813 .
C8 H8B 0.9812 .
C8 H8C 0.9811 .
C9 H9A 0.9830 .
C9 H9B 0.9830 .
C9 H9C 0.9831 .
C10 H10A 0.9807 .
C10 H10B 0.9806 .
C10 H10C 0.9807 .
C11 H11A 0.9802 .
C11 H11B 0.9802 .
C11 H11C 0.9801 .
C12 H12A 0.9818 .
C12 H12B 0.9814 .
C12 H12C 0.9817 .
B C31 1.645(4) .
B C19 1.648(4) .
B C13 1.650(4) .
B C25 1.652(4) .
C13 C18 1.401(4) .
C13 C14 1.402(4) .
C14 C15 1.395(4) .
C14 H14 0.9500 .
C15 C16 1.376(5) .
C15 H15 0.9500 .
C16 C17 1.390(5) .
C16 H16 0.9499 .
C17 C18 1.393(4) .
C17 H17 0.9500 .
C18 H18 0.9501 .
C19 C24 1.395(4) .
C19 C20 1.402(4) .
C20 C21 1.391(4) .
C20 H20 0.9500 .
C21 C22 1.377(5) .
C21 H21 0.9502 .
C22 C23 1.380(5) .
C22 H22 0.9500 .
C23 C24 1.399(4) .
C23 H23 0.9501 .
C24 H24 0.9500 .
C25 C26 1.394(4) .
C25 C30 1.410(4) .
C26 C27 1.397(4) .
C26 H26 0.9501 .
C27 C28 1.383(4) .
C27 H27 0.9501 .
C28 C29 1.384(4) .
C28 H28 0.9499 .
C29 C30 1.384(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.401(4) .
C31 C32 1.405(4) .
C32 C33 1.385(4) .
C32 H32 0.9500 .
C33 C34 1.384(4) .
C33 H33A 0.9500 .
C34 C35 1.388(4) .
C34 H34 0.9501 .
C35 C36 1.387(4) .
C35 H35 0.9500 .
C36 H36 0.9499 .
O C37 1.423(11) .
O C40 1.454(9) .
C37 C38 1.552(12) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.523(11) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.477(10) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
