# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Milton R. Smith III'
_publ_contact_author_email       SMITHMIL@MSU.EDU

_publ_section_title              
;
Getting the Sterics Just Right:
A Five-Coordinate Iridium Trisboryl Complex that Reacts
with C-H Bonds at Room Temperature
;
loop_
_publ_author_name
'M.R.Smith III'
'Ghayoor A. Chotana'
'R.E.Maleczka Junior'
'Richard J Staples'
;
Man Kin Tse
;
'B.A.Vanchura II'

# Attachment '5.cif'

data_mkt380m
_database_code_depnum_ccdc_archive 'CCDC 741048'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (dtbpe)Ir(BPin)3
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H76 B3 Ir O6 P2'
_chemical_formula_sum            'C36 H76 B3 Ir O6 P2'
_chemical_formula_weight         891.54

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.651(4)
_cell_length_b                   12.035(4)
_cell_length_c                   17.151(4)
_cell_angle_alpha                73.82(3)
_cell_angle_beta                 76.42(3)
_cell_angle_gamma                69.37(2)
_cell_volume                     2136.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6106
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      23.36

_exptl_crystal_description       chunk
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    3.238
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9677
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         23.36
_reflns_number_total             6106
_reflns_number_gt                5329
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1108P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6106
_refine_ls_number_parameters     457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1428
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_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
B1 B 0.7636(8) 0.2441(9) 0.3104(6) 0.021(2) Uani 1 1 d . . .
B3 B 0.7516(9) 0.4544(9) 0.2053(6) 0.021(2) Uani 1 1 d . . .
B2 B 0.9574(9) 0.3390(9) 0.2836(6) 0.019(2) Uani 1 1 d . . .
C11 C 1.0417(8) -0.0408(8) 0.2897(5) 0.026(2) Uani 1 1 d . . .
C12 C 1.2142(8) 0.1068(8) 0.1849(6) 0.027(2) Uani 1 1 d . . .
C13 C 1.0482(8) 0.0482(8) 0.1103(5) 0.0233(19) Uani 1 1 d . . .
H13A H 1.0948 0.0887 0.0635 0.028 Uiso 1 1 calc R . .
H13B H 1.0896 -0.0386 0.1174 0.028 Uiso 1 1 calc R . .
C14 C 0.9171(8) 0.0762(8) 0.0921(5) 0.025(2) Uani 1 1 d . . .
H14A H 0.8806 0.0156 0.1284 0.030 Uiso 1 1 calc R . .
H14B H 0.9227 0.0694 0.0361 0.030 Uiso 1 1 calc R . .
C15 C 0.6568(9) 0.2109(9) 0.1087(6) 0.032(2) Uani 1 1 d . . .
C16 C 0.8534(8) 0.3321(8) 0.0039(6) 0.029(2) Uani 1 1 d . . .
C31 C 0.6082(9) 0.1677(10) 0.3945(6) 0.038(2) Uani 1 1 d . . .
C32 C 0.6483(9) 0.2413(9) 0.4411(6) 0.036(2) Uani 1 1 d . . .
C41 C 0.6845(9) 0.6663(8) 0.1689(6) 0.031(2) Uani 1 1 d . . .
C42 C 0.5793(9) 0.6191(9) 0.2277(6) 0.037(2) Uani 1 1 d . . .
C51 C 1.0492(9) 0.4578(8) 0.3198(6) 0.030(2) Uani 1 1 d . . .
C52 C 1.0221(8) 0.3587(8) 0.3931(6) 0.027(2) Uani 1 1 d . . .
C111 C 1.1528(9) -0.1540(8) 0.2842(6) 0.033(2) Uani 1 1 d . . .
H11G H 1.2257 -0.1389 0.2900 0.049 Uiso 1 1 calc R . .
H11H H 1.1647 -0.1740 0.2318 0.049 Uiso 1 1 calc R . .
H11I H 1.1383 -0.2205 0.3272 0.049 Uiso 1 1 calc R . .
C112 C 1.0207(9) -0.0067(8) 0.3730(6) 0.031(2) Uani 1 1 d . . .
H11D H 1.0087 -0.0738 0.4164 0.047 Uiso 1 1 calc R . .
H11E H 0.9485 0.0630 0.3762 0.047 Uiso 1 1 calc R . .
H11F H 1.0917 0.0119 0.3783 0.047 Uiso 1 1 calc R . .
C113 C 0.9261(8) -0.0722(8) 0.2847(6) 0.030(2) Uani 1 1 d . . .
H11A H 0.9047 -0.1253 0.3351 0.044 Uiso 1 1 calc R . .
H11B H 0.9441 -0.1120 0.2399 0.044 Uiso 1 1 calc R . .
H11C H 0.8579 0.0011 0.2759 0.044 Uiso 1 1 calc R . .
C121 C 1.2115(8) 0.2335(8) 0.1329(6) 0.030(2) Uani 1 1 d . . .
H12G H 1.1554 0.2940 0.1620 0.045 Uiso 1 1 calc R . .
H12H H 1.1843 0.2445 0.0818 0.045 Uiso 1 1 calc R . .
H12I H 1.2933 0.2413 0.1222 0.045 Uiso 1 1 calc R . .
C122 C 1.3104(9) 0.0136(9) 0.1377(6) 0.036(2) Uani 1 1 d . . .
H12D H 1.3904 0.0247 0.1295 0.054 Uiso 1 1 calc R . .
H12E H 1.2867 0.0250 0.0853 0.054 Uiso 1 1 calc R . .
H12F H 1.3141 -0.0671 0.1687 0.054 Uiso 1 1 calc R . .
C123 C 1.2582(8) 0.0925(9) 0.2654(6) 0.030(2) Uani 1 1 d . . .
H12A H 1.3366 0.1079 0.2537 0.045 Uiso 1 1 calc R . .
H12B H 1.2673 0.0112 0.2971 0.045 Uiso 1 1 calc R . .
H12C H 1.1983 0.1493 0.2960 0.045 Uiso 1 1 calc R . .
C151 C 0.6438(9) 0.0953(9) 0.1700(6) 0.036(2) Uani 1 1 d . . .
H15A H 0.5591 0.0956 0.1795 0.054 Uiso 1 1 calc R . .
H15B H 0.6674 0.0918 0.2209 0.054 Uiso 1 1 calc R . .
H15C H 0.6966 0.0257 0.1483 0.054 Uiso 1 1 calc R . .
C152 C 0.5561(9) 0.3215(9) 0.1357(6) 0.039(2) Uani 1 1 d . . .
H15D H 0.4759 0.3126 0.1404 0.058 Uiso 1 1 calc R . .
H15E H 0.5617 0.3939 0.0957 0.058 Uiso 1 1 calc R . .
H15F H 0.5677 0.3271 0.1879 0.058 Uiso 1 1 calc R . .
C153 C 0.6376(10) 0.1993(11) 0.0242(7) 0.045(3) Uani 1 1 d . . .
H15G H 0.7043 0.1333 0.0059 0.067 Uiso 1 1 calc R . .
H15H H 0.6367 0.2736 -0.0156 0.067 Uiso 1 1 calc R . .
H15I H 0.5602 0.1839 0.0305 0.067 Uiso 1 1 calc R . .
C161 C 0.9641(10) 0.3626(9) 0.0163(6) 0.035(2) Uani 1 1 d . . .
H16A H 1.0340 0.2903 0.0221 0.052 Uiso 1 1 calc R . .
H16B H 0.9428 0.3947 0.0650 0.052 Uiso 1 1 calc R . .
H16C H 0.9849 0.4220 -0.0303 0.052 Uiso 1 1 calc R . .
C162 C 0.7473(10) 0.4526(9) -0.0138(6) 0.039(2) Uani 1 1 d . . .
H16D H 0.7761 0.5069 -0.0607 0.059 Uiso 1 1 calc R . .
H16E H 0.7218 0.4893 0.0330 0.059 Uiso 1 1 calc R . .
H16F H 0.6783 0.4364 -0.0248 0.059 Uiso 1 1 calc R . .
C163 C 0.8940(10) 0.2773(9) -0.0740(5) 0.037(2) Uani 1 1 d . . .
H16G H 0.8292 0.2504 -0.0806 0.055 Uiso 1 1 calc R . .
H16H H 0.9682 0.2096 -0.0680 0.055 Uiso 1 1 calc R . .
H16I H 0.9095 0.3382 -0.1213 0.055 Uiso 1 1 calc R . .
C311 C 0.4705(10) 0.2092(13) 0.3903(7) 0.064(4) Uani 1 1 d . . .
H31D H 0.4521 0.1533 0.3683 0.096 Uiso 1 1 calc R . .
H31E H 0.4478 0.2888 0.3555 0.096 Uiso 1 1 calc R . .
H31F H 0.4244 0.2117 0.4445 0.096 Uiso 1 1 calc R . .
C312 C 0.6503(13) 0.0320(11) 0.4254(8) 0.067(4) Uani 1 1 d . . .
H31A H 0.6380 -0.0067 0.3874 0.101 Uiso 1 1 calc R . .
H31B H 0.6031 0.0110 0.4782 0.101 Uiso 1 1 calc R . .
H31C H 0.7368 0.0051 0.4304 0.101 Uiso 1 1 calc R . .
C321 C 0.5572(12) 0.3634(11) 0.4483(8) 0.063(4) Uani 1 1 d . . .
H32D H 0.5985 0.4132 0.4586 0.094 Uiso 1 1 calc R . .
H32E H 0.4916 0.3538 0.4929 0.094 Uiso 1 1 calc R . .
H32F H 0.5232 0.4017 0.3981 0.094 Uiso 1 1 calc R . .
C322 C 0.6816(11) 0.1713(13) 0.5249(7) 0.063(4) Uani 1 1 d . . .
H32A H 0.7417 0.0938 0.5204 0.095 Uiso 1 1 calc R . .
H32B H 0.6084 0.1594 0.5612 0.095 Uiso 1 1 calc R . .
H32C H 0.7158 0.2163 0.5464 0.095 Uiso 1 1 calc R . .
C411 C 0.6461(12) 0.7607(10) 0.0932(7) 0.059(4) Uani 1 1 d . . .
H41A H 0.7161 0.7858 0.0620 0.089 Uiso 1 1 calc R . .
H41B H 0.5812 0.8297 0.1090 0.089 Uiso 1 1 calc R . .
H41C H 0.6166 0.7267 0.0603 0.089 Uiso 1 1 calc R . .
C412 C 0.7533(11) 0.7104(10) 0.2123(8) 0.055(3) Uani 1 1 d . . .
H41D H 0.7722 0.6528 0.2626 0.082 Uiso 1 1 calc R . .
H41E H 0.7025 0.7878 0.2243 0.082 Uiso 1 1 calc R . .
H41F H 0.8289 0.7185 0.1777 0.082 Uiso 1 1 calc R . .
C421 C 0.4824(11) 0.6223(11) 0.1810(9) 0.063(4) Uani 1 1 d . . .
H42A H 0.5218 0.5777 0.1384 0.094 Uiso 1 1 calc R . .
H42B H 0.4408 0.7052 0.1571 0.094 Uiso 1 1 calc R . .
H42C H 0.4230 0.5862 0.2180 0.094 Uiso 1 1 calc R . .
C422 C 0.5201(12) 0.6793(10) 0.2995(7) 0.062(4) Uani 1 1 d . . .
H42D H 0.4658 0.6372 0.3366 0.094 Uiso 1 1 calc R . .
H42E H 0.4734 0.7624 0.2802 0.094 Uiso 1 1 calc R . .
H42F H 0.5835 0.6769 0.3276 0.094 Uiso 1 1 calc R . .
C511 C 1.0030(11) 0.5866(9) 0.3343(7) 0.045(3) Uani 1 1 d . . .
H51A H 1.0172 0.6424 0.2835 0.068 Uiso 1 1 calc R . .
H51B H 1.0468 0.5913 0.3736 0.068 Uiso 1 1 calc R . .
H51C H 0.9158 0.6074 0.3549 0.068 Uiso 1 1 calc R . .
C512 C 1.1847(10) 0.4303(10) 0.2807(6) 0.041(3) Uani 1 1 d . . .
H51D H 1.2161 0.3480 0.2737 0.061 Uiso 1 1 calc R . .
H51E H 1.2318 0.4410 0.3156 0.061 Uiso 1 1 calc R . .
H51F H 1.1918 0.4847 0.2282 0.061 Uiso 1 1 calc R . .
C521 C 0.9026(9) 0.4060(10) 0.4494(6) 0.041(3) Uani 1 1 d . . .
H52D H 0.8350 0.4425 0.4183 0.061 Uiso 1 1 calc R . .
H52E H 0.9107 0.4657 0.4734 0.061 Uiso 1 1 calc R . .
H52F H 0.8867 0.3398 0.4922 0.061 Uiso 1 1 calc R . .
C522 C 1.1257(10) 0.2883(9) 0.4441(6) 0.038(2) Uani 1 1 d . . .
H52A H 1.0989 0.2297 0.4887 0.057 Uiso 1 1 calc R . .
H52B H 1.1461 0.3434 0.4656 0.057 Uiso 1 1 calc R . .
H52C H 1.1975 0.2471 0.4103 0.057 Uiso 1 1 calc R . .
Ir1 Ir 0.88108(3) 0.28275(3) 0.207709(18) 0.01730(16) Uani 1 1 d . . .
O31 O 0.6725(6) 0.1953(6) 0.3111(4) 0.0343(16) Uani 1 1 d . . .
O32 O 0.7584(6) 0.2607(6) 0.3874(4) 0.0323(15) Uani 1 1 d . . .
O41 O 0.7699(5) 0.5562(5) 0.1449(4) 0.0274(14) Uani 1 1 d . . .
O42 O 0.6439(6) 0.4928(6) 0.2579(4) 0.0383(17) Uani 1 1 d . . .
O51 O 0.9811(6) 0.4538(5) 0.2599(4) 0.0279(14) Uani 1 1 d . . .
O52 O 1.0026(5) 0.2754(5) 0.3544(3) 0.0218(13) Uani 1 1 d . . .
P1 P 1.0496(2) 0.0976(2) 0.20405(14) 0.0195(5) Uani 1 1 d . . .
P2 P 0.8131(2) 0.2289(2) 0.10457(14) 0.0203(5) 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
B1 0.008(5) 0.022(5) 0.034(6) -0.006(4) -0.008(4) -0.005(4)
B3 0.008(5) 0.018(5) 0.031(5) -0.002(4) -0.010(4) 0.006(4)
B2 0.011(5) 0.024(5) 0.031(5) -0.011(4) -0.008(4) -0.009(4)
C11 0.025(5) 0.022(5) 0.034(5) 0.006(4) -0.012(4) -0.015(4)
C12 0.011(4) 0.030(5) 0.042(5) -0.006(4) -0.005(4) -0.011(4)
C13 0.016(4) 0.020(5) 0.038(5) -0.009(4) -0.007(4) -0.006(4)
C14 0.024(5) 0.030(5) 0.030(5) -0.010(4) -0.010(4) -0.013(4)
C15 0.023(5) 0.041(6) 0.042(6) -0.013(5) -0.014(4) -0.013(4)
C16 0.025(5) 0.024(5) 0.039(5) -0.004(4) -0.008(4) -0.009(4)
C31 0.018(5) 0.060(7) 0.039(6) -0.010(5) 0.004(4) -0.022(5)
C32 0.025(5) 0.046(6) 0.035(5) 0.000(5) -0.001(4) -0.016(5)
C41 0.026(5) 0.027(5) 0.035(5) -0.008(4) -0.008(4) 0.001(4)
C42 0.023(5) 0.034(6) 0.045(6) -0.007(5) -0.005(4) 0.001(4)
C51 0.040(6) 0.028(5) 0.036(5) -0.005(4) -0.022(4) -0.017(4)
C52 0.025(5) 0.030(5) 0.034(5) -0.013(4) -0.012(4) -0.010(4)
C111 0.023(5) 0.024(5) 0.053(6) -0.002(4) -0.017(5) -0.008(4)
C112 0.023(5) 0.031(5) 0.039(5) -0.001(4) -0.006(4) -0.013(4)
C113 0.020(5) 0.026(5) 0.046(6) -0.004(4) -0.008(4) -0.011(4)
C121 0.015(5) 0.038(6) 0.043(6) -0.007(4) -0.004(4) -0.015(4)
C122 0.018(5) 0.041(6) 0.053(6) -0.019(5) -0.001(4) -0.010(4)
C123 0.016(5) 0.035(5) 0.048(6) -0.007(4) -0.011(4) -0.014(4)
C151 0.022(5) 0.037(6) 0.057(7) -0.008(5) -0.010(5) -0.018(5)
C152 0.022(5) 0.049(7) 0.054(6) -0.012(5) -0.018(5) -0.012(5)
C153 0.030(6) 0.063(8) 0.053(7) -0.021(6) -0.016(5) -0.017(5)
C161 0.051(7) 0.032(6) 0.030(5) -0.004(4) 0.002(5) -0.029(5)
C162 0.051(7) 0.031(6) 0.037(6) 0.000(4) -0.017(5) -0.013(5)
C163 0.048(7) 0.038(6) 0.028(5) -0.009(4) -0.004(5) -0.018(5)
C311 0.025(6) 0.107(11) 0.056(8) -0.006(7) 0.002(5) -0.030(7)
C312 0.075(10) 0.053(8) 0.064(8) -0.008(6) 0.022(7) -0.033(7)
C321 0.051(8) 0.060(8) 0.062(8) -0.012(6) 0.022(6) -0.019(7)
C322 0.040(7) 0.103(11) 0.047(7) 0.009(7) -0.018(6) -0.033(7)
C411 0.061(8) 0.033(6) 0.050(7) 0.001(5) 0.003(6) 0.011(6)
C412 0.042(7) 0.034(6) 0.091(9) -0.022(6) -0.022(6) -0.001(5)
C421 0.031(7) 0.042(7) 0.112(11) -0.016(7) -0.029(7) 0.004(5)
C422 0.055(8) 0.041(7) 0.057(7) -0.004(6) 0.005(6) 0.013(6)
C511 0.066(8) 0.030(6) 0.059(7) -0.005(5) -0.040(6) -0.021(5)
C512 0.041(6) 0.047(6) 0.049(6) 0.002(5) -0.021(5) -0.030(5)
C521 0.031(6) 0.057(7) 0.044(6) -0.024(5) -0.005(5) -0.015(5)
C522 0.038(6) 0.037(6) 0.049(6) 0.004(5) -0.026(5) -0.022(5)
Ir1 0.0099(2) 0.0199(2) 0.0269(2) -0.00471(14) -0.00609(14) -0.00864(15)
O31 0.034(4) 0.053(4) 0.028(3) -0.006(3) -0.001(3) -0.032(3)
O32 0.026(4) 0.053(4) 0.025(3) -0.009(3) -0.001(3) -0.021(3)
O41 0.018(3) 0.022(3) 0.036(3) -0.005(3) -0.004(3) 0.001(3)
O42 0.025(4) 0.024(4) 0.048(4) 0.000(3) 0.003(3) 0.002(3)
O51 0.027(4) 0.028(3) 0.037(4) -0.004(3) -0.015(3) -0.015(3)
O52 0.018(3) 0.023(3) 0.032(3) -0.006(3) -0.012(3) -0.010(3)
P1 0.0115(11) 0.0208(12) 0.0310(12) -0.0044(9) -0.0059(9) -0.0102(9)
P2 0.0145(11) 0.0230(12) 0.0302(12) -0.0051(9) -0.0099(9) -0.0102(9)

_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
B1 O32 1.373(11) . ?
B1 O31 1.380(11) . ?
B1 Ir1 2.013(10) . ?
B3 O42 1.376(11) . ?
B3 O41 1.411(12) . ?
B3 Ir1 2.082(9) . ?
B2 O52 1.356(11) . ?
B2 O51 1.433(11) . ?
B2 Ir1 2.098(9) . ?
C11 C111 1.521(13) . ?
C11 C112 1.537(13) . ?
C11 C113 1.548(12) . ?
C11 P1 1.902(9) . ?
C12 C123 1.529(13) . ?
C12 C121 1.530(13) . ?
C12 C122 1.538(13) . ?
C12 P1 1.906(9) . ?
C13 C14 1.533(11) . ?
C13 P1 1.868(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 P2 1.850(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C151 1.524(14) . ?
C15 C152 1.533(13) . ?
C15 C153 1.568(13) . ?
C15 P2 1.892(9) . ?
C16 C161 1.533(13) . ?
C16 C162 1.546(13) . ?
C16 C163 1.555(12) . ?
C16 P2 1.892(9) . ?
C31 O31 1.459(11) . ?
C31 C312 1.504(16) . ?
C31 C311 1.516(14) . ?
C31 C32 1.582(14) . ?
C32 O32 1.444(11) . ?
C32 C321 1.497(15) . ?
C32 C322 1.511(14) . ?
C41 O41 1.449(10) . ?
C41 C411 1.506(14) . ?
C41 C412 1.509(15) . ?
C41 C42 1.561(14) . ?
C42 O42 1.443(11) . ?
C42 C422 1.505(15) . ?
C42 C421 1.514(15) . ?
C51 O51 1.457(10) . ?
C51 C512 1.519(14) . ?
C51 C511 1.523(13) . ?
C51 C52 1.532(13) . ?
C52 O52 1.448(10) . ?
C52 C522 1.517(12) . ?
C52 C521 1.521(13) . ?
C111 H11G 0.9600 . ?
C111 H11H 0.9600 . ?
C111 H11I 0.9600 . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C112 H11F 0.9600 . ?
C113 H11A 0.9600 . ?
C113 H11B 0.9600 . ?
C113 H11C 0.9600 . ?
C121 H12G 0.9600 . ?
C121 H12H 0.9600 . ?
C121 H12I 0.9600 . ?
C122 H12D 0.9600 . ?
C122 H12E 0.9600 . ?
C122 H12F 0.9600 . ?
C123 H12A 0.9600 . ?
C123 H12B 0.9600 . ?
C123 H12C 0.9600 . ?
C151 H15A 0.9600 . ?
C151 H15B 0.9600 . ?
C151 H15C 0.9600 . ?
C152 H15D 0.9600 . ?
C152 H15E 0.9600 . ?
C152 H15F 0.9600 . ?
C153 H15G 0.9600 . ?
C153 H15H 0.9600 . ?
C153 H15I 0.9600 . ?
C161 H16A 0.9600 . ?
C161 H16B 0.9600 . ?
C161 H16C 0.9600 . ?
C162 H16D 0.9600 . ?
C162 H16E 0.9600 . ?
C162 H16F 0.9600 . ?
C163 H16G 0.9600 . ?
C163 H16H 0.9600 . ?
C163 H16I 0.9600 . ?
C311 H31D 0.9600 . ?
C311 H31E 0.9600 . ?
C311 H31F 0.9600 . ?
C312 H31A 0.9600 . ?
C312 H31B 0.9600 . ?
C312 H31C 0.9600 . ?
C321 H32D 0.9600 . ?
C321 H32E 0.9600 . ?
C321 H32F 0.9600 . ?
C322 H32A 0.9600 . ?
C322 H32B 0.9600 . ?
C322 H32C 0.9600 . ?
C411 H41A 0.9600 . ?
C411 H41B 0.9600 . ?
C411 H41C 0.9600 . ?
C412 H41D 0.9600 . ?
C412 H41E 0.9600 . ?
C412 H41F 0.9600 . ?
C421 H42A 0.9600 . ?
C421 H42B 0.9600 . ?
C421 H42C 0.9600 . ?
C422 H42D 0.9600 . ?
C422 H42E 0.9600 . ?
C422 H42F 0.9600 . ?
C511 H51A 0.9600 . ?
C511 H51B 0.9600 . ?
C511 H51C 0.9600 . ?
C512 H51D 0.9600 . ?
C512 H51E 0.9600 . ?
C512 H51F 0.9600 . ?
C521 H52D 0.9600 . ?
C521 H52E 0.9600 . ?
C521 H52F 0.9600 . ?
C522 H52A 0.9600 . ?
C522 H52B 0.9600 . ?
C522 H52C 0.9600 . ?
Ir1 P1 2.400(2) . ?
Ir1 P2 2.415(2) . ?

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
O32 B1 O31 109.9(8) . . ?
O32 B1 Ir1 128.1(7) . . ?
O31 B1 Ir1 122.0(7) . . ?
O42 B3 O41 108.6(7) . . ?
O42 B3 Ir1 130.4(7) . . ?
O41 B3 Ir1 120.9(6) . . ?
O52 B2 O51 109.3(7) . . ?
O52 B2 Ir1 128.9(6) . . ?
O51 B2 Ir1 121.6(6) . . ?
C111 C11 C112 110.5(7) . . ?
C111 C11 C113 107.3(7) . . ?
C112 C11 C113 107.5(8) . . ?
C111 C11 P1 115.2(6) . . ?
C112 C11 P1 109.1(6) . . ?
C113 C11 P1 106.8(6) . . ?
C123 C12 C121 108.0(7) . . ?
C123 C12 C122 108.5(8) . . ?
C121 C12 C122 107.4(8) . . ?
C123 C12 P1 111.2(6) . . ?
C121 C12 P1 107.3(6) . . ?
C122 C12 P1 114.2(6) . . ?
C14 C13 P1 113.1(6) . . ?
C14 C13 H13A 109.0 . . ?
P1 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
P1 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 P2 113.7(6) . . ?
C13 C14 H14A 108.8 . . ?
P2 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
P2 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C151 C15 C152 109.5(8) . . ?
C151 C15 C153 106.1(8) . . ?
C152 C15 C153 110.0(8) . . ?
C151 C15 P2 110.6(6) . . ?
C152 C15 P2 108.0(6) . . ?
C153 C15 P2 112.6(7) . . ?
C161 C16 C162 107.9(8) . . ?
C161 C16 C163 107.4(8) . . ?
C162 C16 C163 107.8(8) . . ?
C161 C16 P2 104.3(6) . . ?
C162 C16 P2 112.3(6) . . ?
C163 C16 P2 116.7(6) . . ?
O31 C31 C312 108.0(8) . . ?
O31 C31 C311 107.6(8) . . ?
C312 C31 C311 108.8(10) . . ?
O31 C31 C32 102.7(7) . . ?
C312 C31 C32 114.6(9) . . ?
C311 C31 C32 114.6(9) . . ?
O32 C32 C321 107.7(8) . . ?
O32 C32 C322 109.1(8) . . ?
C321 C32 C322 109.2(10) . . ?
O32 C32 C31 102.0(7) . . ?
C321 C32 C31 114.7(9) . . ?
C322 C32 C31 113.8(9) . . ?
O41 C41 C411 109.2(7) . . ?
O41 C41 C412 107.0(8) . . ?
C411 C41 C412 109.7(10) . . ?
O41 C41 C42 101.8(7) . . ?
C411 C41 C42 115.6(9) . . ?
C412 C41 C42 112.9(9) . . ?
O42 C42 C422 109.0(8) . . ?
O42 C42 C421 107.1(9) . . ?
C422 C42 C421 111.2(10) . . ?
O42 C42 C41 102.6(7) . . ?
C422 C42 C41 114.9(10) . . ?
C421 C42 C41 111.5(9) . . ?
O51 C51 C512 106.7(7) . . ?
O51 C51 C511 108.1(7) . . ?
C512 C51 C511 108.6(8) . . ?
O51 C51 C52 102.4(7) . . ?
C512 C51 C52 114.1(8) . . ?
C511 C51 C52 116.2(8) . . ?
O52 C52 C522 108.1(7) . . ?
O52 C52 C521 107.4(7) . . ?
C522 C52 C521 109.2(8) . . ?
O52 C52 C51 102.8(7) . . ?
C522 C52 C51 116.1(8) . . ?
C521 C52 C51 112.6(8) . . ?
C11 C111 H11G 109.5 . . ?
C11 C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
C11 C111 H11I 109.5 . . ?
H11G C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C11 C112 H11D 109.5 . . ?
C11 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C11 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C11 C113 H11A 109.5 . . ?
C11 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C11 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C12 C121 H12G 109.5 . . ?
C12 C121 H12H 109.5 . . ?
H12G C121 H12H 109.5 . . ?
C12 C121 H12I 109.5 . . ?
H12G C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
C12 C122 H12D 109.5 . . ?
C12 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C12 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C12 C123 H12A 109.5 . . ?
C12 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C12 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C15 C151 H15A 109.5 . . ?
C15 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C15 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C15 C152 H15D 109.5 . . ?
C15 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C15 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C15 C153 H15G 109.5 . . ?
C15 C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C15 C153 H15I 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
C16 C161 H16A 109.5 . . ?
C16 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C16 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C16 C162 H16D 109.5 . . ?
C16 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C16 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C16 C163 H16G 109.5 . . ?
C16 C163 H16H 109.5 . . ?
H16G C163 H16H 109.5 . . ?
C16 C163 H16I 109.5 . . ?
H16G C163 H16I 109.5 . . ?
H16H C163 H16I 109.5 . . ?
C31 C311 H31D 109.5 . . ?
C31 C311 H31E 109.5 . . ?
H31D C311 H31E 109.5 . . ?
C31 C311 H31F 109.5 . . ?
H31D C311 H31F 109.5 . . ?
H31E C311 H31F 109.5 . . ?
C31 C312 H31A 109.5 . . ?
C31 C312 H31B 109.5 . . ?
H31A C312 H31B 109.5 . . ?
C31 C312 H31C 109.5 . . ?
H31A C312 H31C 109.5 . . ?
H31B C312 H31C 109.5 . . ?
C32 C321 H32D 109.5 . . ?
C32 C321 H32E 109.5 . . ?
H32D C321 H32E 109.5 . . ?
C32 C321 H32F 109.5 . . ?
H32D C321 H32F 109.5 . . ?
H32E C321 H32F 109.5 . . ?
C32 C322 H32A 109.5 . . ?
C32 C322 H32B 109.5 . . ?
H32A C322 H32B 109.5 . . ?
C32 C322 H32C 109.5 . . ?
H32A C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C41 C411 H41A 109.5 . . ?
C41 C411 H41B 109.5 . . ?
H41A C411 H41B 109.5 . . ?
C41 C411 H41C 109.5 . . ?
H41A C411 H41C 109.5 . . ?
H41B C411 H41C 109.5 . . ?
C41 C412 H41D 109.5 . . ?
C41 C412 H41E 109.5 . . ?
H41D C412 H41E 109.5 . . ?
C41 C412 H41F 109.5 . . ?
H41D C412 H41F 109.5 . . ?
H41E C412 H41F 109.5 . . ?
C42 C421 H42A 109.5 . . ?
C42 C421 H42B 109.5 . . ?
H42A C421 H42B 109.5 . . ?
C42 C421 H42C 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?
C42 C422 H42D 109.5 . . ?
C42 C422 H42E 109.5 . . ?
H42D C422 H42E 109.5 . . ?
C42 C422 H42F 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 109.5 . . ?
C51 C511 H51A 109.5 . . ?
C51 C511 H51B 109.5 . . ?
H51A C511 H51B 109.5 . . ?
C51 C511 H51C 109.5 . . ?
H51A C511 H51C 109.5 . . ?
H51B C511 H51C 109.5 . . ?
C51 C512 H51D 109.5 . . ?
C51 C512 H51E 109.5 . . ?
H51D C512 H51E 109.5 . . ?
C51 C512 H51F 109.5 . . ?
H51D C512 H51F 109.5 . . ?
H51E C512 H51F 109.5 . . ?
C52 C521 H52D 109.5 . . ?
C52 C521 H52E 109.5 . . ?
H52D C521 H52E 109.5 . . ?
C52 C521 H52F 109.5 . . ?
H52D C521 H52F 109.5 . . ?
H52E C521 H52F 109.5 . . ?
C52 C522 H52A 109.5 . . ?
C52 C522 H52B 109.5 . . ?
H52A C522 H52B 109.5 . . ?
C52 C522 H52C 109.5 . . ?
H52A C522 H52C 109.5 . . ?
H52B C522 H52C 109.5 . . ?
B1 Ir1 B3 80.5(4) . . ?
B1 Ir1 B2 84.5(4) . . ?
B3 Ir1 B2 82.6(4) . . ?
B1 Ir1 P1 105.1(3) . . ?
B3 Ir1 P1 172.9(3) . . ?
B2 Ir1 P1 93.5(3) . . ?
B1 Ir1 P2 103.5(3) . . ?
B3 Ir1 P2 97.8(3) . . ?
B2 Ir1 P2 171.9(3) . . ?
P1 Ir1 P2 85.25(8) . . ?
B1 O31 C31 110.1(7) . . ?
B1 O32 C32 111.2(7) . . ?
B3 O41 C41 109.3(7) . . ?
B3 O42 C42 110.4(7) . . ?
B2 O51 C51 107.9(6) . . ?
B2 O52 C52 108.7(6) . . ?
C13 P1 C11 103.2(4) . . ?
C13 P1 C12 101.1(4) . . ?
C11 P1 C12 107.8(4) . . ?
C13 P1 Ir1 106.4(3) . . ?
C11 P1 Ir1 118.2(3) . . ?
C12 P1 Ir1 117.8(3) . . ?
C14 P2 C16 103.6(4) . . ?
C14 P2 C15 100.6(4) . . ?
C16 P2 C15 109.7(4) . . ?
C14 P2 Ir1 107.3(3) . . ?
C16 P2 Ir1 105.9(3) . . ?
C15 P2 Ir1 127.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C13 C14 P2 43.1(8) . . . . ?
O31 C31 C32 O32 -19.6(9) . . . . ?
C312 C31 C32 O32 97.2(9) . . . . ?
C311 C31 C32 O32 -136.0(9) . . . . ?
O31 C31 C32 C321 96.5(9) . . . . ?
C312 C31 C32 C321 -146.7(10) . . . . ?
C311 C31 C32 C321 -19.9(13) . . . . ?
O31 C31 C32 C322 -136.9(9) . . . . ?
C312 C31 C32 C322 -20.1(12) . . . . ?
C311 C31 C32 C322 106.7(11) . . . . ?
O41 C41 C42 O42 26.4(9) . . . . ?
C411 C41 C42 O42 144.6(9) . . . . ?
C412 C41 C42 O42 -88.0(9) . . . . ?
O41 C41 C42 C422 144.4(8) . . . . ?
C411 C41 C42 C422 -97.3(11) . . . . ?
C412 C41 C42 C422 30.1(12) . . . . ?
O41 C41 C42 C421 -87.9(9) . . . . ?
C411 C41 C42 C421 30.3(12) . . . . ?
C412 C41 C42 C421 157.7(9) . . . . ?
O51 C51 C52 O52 28.5(8) . . . . ?
C512 C51 C52 O52 -86.4(8) . . . . ?
C511 C51 C52 O52 146.0(8) . . . . ?
O51 C51 C52 C522 146.3(8) . . . . ?
C512 C51 C52 C522 31.4(11) . . . . ?
C511 C51 C52 C522 -96.2(10) . . . . ?
O51 C51 C52 C521 -86.8(8) . . . . ?
C512 C51 C52 C521 158.3(8) . . . . ?
C511 C51 C52 C521 30.7(11) . . . . ?
O32 B1 Ir1 B3 -82.2(8) . . . . ?
O31 B1 Ir1 B3 97.3(8) . . . . ?
O32 B1 Ir1 B2 1.2(8) . . . . ?
O31 B1 Ir1 B2 -179.4(8) . . . . ?
O32 B1 Ir1 P1 93.3(8) . . . . ?
O31 B1 Ir1 P1 -87.2(7) . . . . ?
O32 B1 Ir1 P2 -178.0(7) . . . . ?
O31 B1 Ir1 P2 1.5(8) . . . . ?
O42 B3 Ir1 B1 -1.3(9) . . . . ?
O41 B3 Ir1 B1 175.5(8) . . . . ?
O42 B3 Ir1 B2 -87.0(9) . . . . ?
O41 B3 Ir1 B2 89.8(8) . . . . ?
O42 B3 Ir1 P1 -144.1(16) . . . . ?
O41 B3 Ir1 P1 33(3) . . . . ?
O42 B3 Ir1 P2 101.2(9) . . . . ?
O41 B3 Ir1 P2 -82.0(7) . . . . ?
O52 B2 Ir1 B1 55.7(8) . . . . ?
O51 B2 Ir1 B1 -131.3(7) . . . . ?
O52 B2 Ir1 B3 136.9(9) . . . . ?
O51 B2 Ir1 B3 -50.2(7) . . . . ?
O52 B2 Ir1 P1 -49.1(8) . . . . ?
O51 B2 Ir1 P1 123.8(7) . . . . ?
O52 B2 Ir1 P2 -130.0(16) . . . . ?
O51 B2 Ir1 P2 43(2) . . . . ?
O32 B1 O31 C31 -5.0(10) . . . . ?
Ir1 B1 O31 C31 175.5(6) . . . . ?
C312 C31 O31 B1 -106.0(10) . . . . ?
C311 C31 O31 B1 136.8(9) . . . . ?
C32 C31 O31 B1 15.5(10) . . . . ?
O31 B1 O32 C32 -9.4(10) . . . . ?
Ir1 B1 O32 C32 170.1(7) . . . . ?
C321 C32 O32 B1 -102.9(10) . . . . ?
C322 C32 O32 B1 138.7(9) . . . . ?
C31 C32 O32 B1 18.2(10) . . . . ?
O42 B3 O41 C41 11.5(10) . . . . ?
Ir1 B3 O41 C41 -165.9(6) . . . . ?
C411 C41 O41 B3 -146.2(9) . . . . ?
C412 C41 O41 B3 95.1(9) . . . . ?
C42 C41 O41 B3 -23.5(9) . . . . ?
O41 B3 O42 C42 7.3(10) . . . . ?
Ir1 B3 O42 C42 -175.6(7) . . . . ?
C422 C42 O42 B3 -143.4(10) . . . . ?
C421 C42 O42 B3 96.2(10) . . . . ?
C41 C42 O42 B3 -21.2(10) . . . . ?
O52 B2 O51 C51 1.9(9) . . . . ?
Ir1 B2 O51 C51 -172.2(6) . . . . ?
C512 C51 O51 B2 101.1(8) . . . . ?
C511 C51 O51 B2 -142.2(8) . . . . ?
C52 C51 O51 B2 -19.1(9) . . . . ?
O51 B2 O52 C52 17.7(9) . . . . ?
Ir1 B2 O52 C52 -168.7(6) . . . . ?
C522 C52 O52 B2 -152.2(8) . . . . ?
C521 C52 O52 B2 90.0(9) . . . . ?
C51 C52 O52 B2 -29.0(9) . . . . ?
C14 C13 P1 C11 89.3(7) . . . . ?
C14 C13 P1 C12 -159.2(6) . . . . ?
C14 C13 P1 Ir1 -35.7(7) . . . . ?
C111 C11 P1 C13 64.2(7) . . . . ?
C112 C11 P1 C13 -170.8(6) . . . . ?
C113 C11 P1 C13 -54.9(7) . . . . ?
C111 C11 P1 C12 -42.3(8) . . . . ?
C112 C11 P1 C12 82.7(7) . . . . ?
C113 C11 P1 C12 -161.3(6) . . . . ?
C111 C11 P1 Ir1 -178.8(5) . . . . ?
C112 C11 P1 Ir1 -53.9(7) . . . . ?
C113 C11 P1 Ir1 62.1(7) . . . . ?
C123 C12 P1 C13 -155.8(6) . . . . ?
C121 C12 P1 C13 86.3(7) . . . . ?
C122 C12 P1 C13 -32.5(8) . . . . ?
C123 C12 P1 C11 -47.9(7) . . . . ?
C121 C12 P1 C11 -165.8(6) . . . . ?
C122 C12 P1 C11 75.3(8) . . . . ?
C123 C12 P1 Ir1 88.8(6) . . . . ?
C121 C12 P1 Ir1 -29.0(7) . . . . ?
C122 C12 P1 Ir1 -147.9(6) . . . . ?
B1 Ir1 P1 C13 116.3(4) . . . . ?
B3 Ir1 P1 C13 -102(2) . . . . ?
B2 Ir1 P1 C13 -158.4(4) . . . . ?
P2 Ir1 P1 C13 13.5(3) . . . . ?
B1 Ir1 P1 C11 1.0(4) . . . . ?
B3 Ir1 P1 C11 143(2) . . . . ?
B2 Ir1 P1 C11 86.3(4) . . . . ?
P2 Ir1 P1 C11 -101.7(3) . . . . ?
B1 Ir1 P1 C12 -131.3(4) . . . . ?
B3 Ir1 P1 C12 11(2) . . . . ?
B2 Ir1 P1 C12 -46.0(4) . . . . ?
P2 Ir1 P1 C12 126.0(3) . . . . ?
C13 C14 P2 C16 82.6(7) . . . . ?
C13 C14 P2 C15 -164.0(6) . . . . ?
C13 C14 P2 Ir1 -29.1(7) . . . . ?
C161 C16 P2 C14 -85.9(6) . . . . ?
C162 C16 P2 C14 157.6(6) . . . . ?
C163 C16 P2 C14 32.4(8) . . . . ?
C161 C16 P2 C15 167.4(6) . . . . ?
C162 C16 P2 C15 50.8(8) . . . . ?
C163 C16 P2 C15 -74.4(8) . . . . ?
C161 C16 P2 Ir1 26.9(6) . . . . ?
C162 C16 P2 Ir1 -89.6(6) . . . . ?
C163 C16 P2 Ir1 145.2(6) . . . . ?
C151 C15 P2 C14 49.4(8) . . . . ?
C152 C15 P2 C14 169.2(7) . . . . ?
C153 C15 P2 C14 -69.1(8) . . . . ?
C151 C15 P2 C16 158.2(7) . . . . ?
C152 C15 P2 C16 -82.0(7) . . . . ?
C153 C15 P2 C16 39.7(8) . . . . ?
C151 C15 P2 Ir1 -72.2(8) . . . . ?
C152 C15 P2 Ir1 47.6(8) . . . . ?
C153 C15 P2 Ir1 169.3(6) . . . . ?
B1 Ir1 P2 C14 -98.9(4) . . . . ?
B3 Ir1 P2 C14 179.0(4) . . . . ?
B2 Ir1 P2 C14 86.9(19) . . . . ?
P1 Ir1 P2 C14 5.5(3) . . . . ?
B1 Ir1 P2 C16 150.9(4) . . . . ?
B3 Ir1 P2 C16 68.8(4) . . . . ?
B2 Ir1 P2 C16 -23.3(19) . . . . ?
P1 Ir1 P2 C16 -104.7(3) . . . . ?
B1 Ir1 P2 C15 19.8(5) . . . . ?
B3 Ir1 P2 C15 -62.2(5) . . . . ?
B2 Ir1 P2 C15 -154.3(19) . . . . ?
P1 Ir1 P2 C15 124.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        23.36
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         4.276
_refine_diff_density_min         -4.159
_refine_diff_density_rms         0.237
_contact_Crystallographer_name   'Britt Vanchura'
_contact_Crystallographer_email  vanchura@msu.edu

# Attachment 'dippeIrBPin3(2).cif'

data_p21csad
_database_code_depnum_ccdc_archive 'CCDC 741049'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            (dippe)Ir(BPin)3

_chemical_melting_point          ?

_chemical_formula_moiety         'C32 H68 B3 Ir O6 P2'

_chemical_formula_sum            'C32 H68 B3 Ir O6 P2'

_chemical_formula_weight         835.43

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'

_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_

_symmetry_equiv_pos_as_xyz

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

_cell_length_a                   17.821(4)

_cell_length_b                   12.668(3)

_cell_length_c                   18.491(4)

_cell_angle_alpha                90.00

_cell_angle_beta                 104.80(3)

_cell_angle_gamma                90.00

_cell_volume                     4035.9(14)

_cell_formula_units_Z            4

_cell_measurement_temperature    446(2)

_cell_measurement_reflns_used    5186

_cell_measurement_theta_min      1.97

_cell_measurement_theta_max      23.31

_exptl_crystal_description       plate

_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.25

_exptl_crystal_size_mid          0.19

_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.375

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1720

_exptl_absorpt_coefficient_mu    3.424
_exptl_absorpt_correction_type   Multi-scan

_exptl_absorpt_correction_T_min  0.873628

_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
Data was collected using a BRUKER SMART CCD (charge coupled device) based
diffractometer equipped with an Oxford Cryostream low-temperature apparatus
operating at
173 K. A suitable crystal was chosen and mounted on a glass fiber
using grease.
Data were measured using omega scans of 0.3\% per frame for 30 s , such
that a hemisphere was collected. A total of 1818 frames were collected with a
final resolution of 0.75 \%A. Cell parameters were retrieved using
SMART software and refined using SAINT on all observed reflections. Data
reduction was performed using the SAINT software which corrects for Lp and
decay. Absorption corrections were applied using SADABS based on Blessing,
(1995). The structures are solved by the direct method using the SHELX-90
program and refined by least squares method on F2 SHELXL-93, incorporated in
SHELXTL V5.1.

All H atoms were placed in calculated positions and refined using a riding
model.
C-H(aromatic) = 0.94 \%A and Uiso(H) = 1.2Ueq(C)
C-H (alaphatic) = 0.99 \%A and Uiso(H) = 1.2Ueq(C)
CH2 = 0.98 \%A and Uiso(H) = 1.2Ueq(C)
CH3 = 0.97\%A and Uiso(H) = 1.5Ueq(C)
N-H = 0.86 (0.92)\%A and Uiso(H) = 1.2 Ueq(N)
O-H(alcohol) = 0.85\%Aand Uiso(H) = 1.2Ueq(O)
O-H(acid) = 0.82\%A and Uiso(H) = 1.5Ueq(O)
;

_diffrn_ambient_temperature      446(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 836.6

_diffrn_reflns_number            34198

_diffrn_reflns_av_R_equivalents  0.0803

_diffrn_reflns_av_sigmaI/netI    0.0540

_diffrn_reflns_limit_h_min       -19

_diffrn_reflns_limit_h_max       19

_diffrn_reflns_limit_k_min       -14

_diffrn_reflns_limit_k_max       14

_diffrn_reflns_limit_l_min       -20

_diffrn_reflns_limit_l_max       20

_diffrn_reflns_theta_min         1.97

_diffrn_reflns_theta_max         23.31

_reflns_number_total             5816

_reflns_number_gt                4527

_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'ASTRO (BRUKER, V5.007, 1997)'
_computing_cell_refinement       'SMART (BRUKER, V5.625, 2001)'
_computing_data_reduction        'SAINT (BRUKER, V7.34A, 2006)'
_computing_structure_solution    
'SHELXS (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_structure_refinement  
'SHELXL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'
_computing_publication_material  
'SHELXTL (Sheldrick, Acta Cryst. A64 2008, 112-122)'

_refine_special_details          
;

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and

goodness of fit S are based on F^2^, conventional R-factors R are based

on F, with F set to zero for negative F^2^. The threshold expression of

F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement. R-factors based

on F^2^ 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/[\s^2^(Fo^2^)+(0.0453P)^2^+20.5718P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         5816

_refine_ls_number_parameters     423

_refine_ls_number_restraints     249

_refine_ls_R_factor_all          0.0696

_refine_ls_R_factor_gt           0.0474

_refine_ls_wR_factor_ref         0.1132

_refine_ls_wR_factor_gt          0.1035

_refine_ls_goodness_of_fit_ref   1.074

_refine_ls_restrained_S_all      1.097

_refine_ls_shift/su_max          0.000

_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 0.244919(19) 0.01368(2) 0.140488(18) 0.02520(13) Uani 1 1 d . . .
P1 P 0.32113(15) 0.02636(19) 0.05384(14) 0.0389(6) Uani 1 1 d . A .
P2 P 0.22494(17) 0.19604(19) 0.12072(15) 0.0451(7) Uani 1 1 d . A .
B3 B 0.1655(6) -0.0052(7) 0.2048(5) 0.031(2) Uani 1 1 d . A .
O6 O 0.1735(4) -0.0037(6) 0.2800(4) 0.059(2) Uani 1 1 d . . .
O1 O 0.3551(5) -0.0913(6) 0.2738(4) 0.073(3) Uani 1 1 d . . .
O5 O 0.0875(4) -0.0208(7) 0.1692(4) 0.069(2) Uani 1 1 d . . .
O2 O 0.3441(4) 0.0817(5) 0.2892(4) 0.056(2) Uani 1 1 d . . .
B1 B 0.3199(6) 0.0011(8) 0.2417(6) 0.033(2) Uani 1 1 d . A .
C5 C 0.3902(6) 0.0462(8) 0.3611(6) 0.052(2) Uani 1 1 d U A .
C16 C 0.0918(8) 0.0313(11) 0.3597(7) 0.086(3) Uani 1 1 d U . .
H16A H 0.1328 0.0182 0.4038 0.128 Uiso 1 1 calc R A .
H16B H 0.0428 0.0153 0.3697 0.128 Uiso 1 1 calc R . .
H16C H 0.0927 0.1042 0.3457 0.128 Uiso 1 1 calc R . .
C17 C 0.1028(7) -0.0361(10) 0.2980(7) 0.066(2) Uani 1 1 d U A .
C1 C 0.3876(7) -0.1499(9) 0.3980(7) 0.074(3) Uani 1 1 d U . .
H1A H 0.3334 -0.1457 0.3965 0.111 Uiso 1 1 calc R A .
H1B H 0.4180 -0.1360 0.4480 0.111 Uiso 1 1 calc R . .
H1C H 0.3993 -0.2193 0.3832 0.111 Uiso 1 1 calc R . .
C2 C 0.4063(6) -0.0702(8) 0.3460(6) 0.050(2) Uani 1 1 d U A .
C14 C 0.0425(7) -0.0257(11) 0.2232(7) 0.073(2) Uani 1 1 d U A .
C18 C 0.1153(7) -0.1489(10) 0.3244(7) 0.082(3) Uani 1 1 d U . .
H18A H 0.1238 -0.1922 0.2846 0.123 Uiso 1 1 calc R A .
H18B H 0.0704 -0.1735 0.3389 0.123 Uiso 1 1 calc R . .
H18C H 0.1599 -0.1527 0.3664 0.123 Uiso 1 1 calc R . .
C4 C 0.3405(7) 0.0583(10) 0.4146(6) 0.069(3) Uani 1 1 d U . .
H4A H 0.3218 0.1295 0.4128 0.103 Uiso 1 1 calc R A .
H4B H 0.3705 0.0425 0.4644 0.103 Uiso 1 1 calc R . .
H4C H 0.2973 0.0107 0.4010 0.103 Uiso 1 1 calc R . .
C3 C 0.4874(7) -0.0907(10) 0.3373(8) 0.081(3) Uani 1 1 d U . .
H3A H 0.4887 -0.1580 0.3139 0.122 Uiso 1 1 calc R A .
H3B H 0.5236 -0.0907 0.3857 0.122 Uiso 1 1 calc R . .
H3C H 0.5012 -0.0363 0.3070 0.122 Uiso 1 1 calc R . .
C6 C 0.4608(7) 0.1162(10) 0.3835(7) 0.079(3) Uani 1 1 d U . .
H6A H 0.4892 0.1130 0.3459 0.119 Uiso 1 1 calc R A .
H6B H 0.4934 0.0926 0.4304 0.119 Uiso 1 1 calc R . .
H6C H 0.4449 0.1877 0.3884 0.119 Uiso 1 1 calc R . .
C13 C -0.0007(8) 0.0807(12) 0.2138(9) 0.107(4) Uani 1 1 d U . .
H13A H 0.0333 0.1346 0.2402 0.160 Uiso 1 1 calc R A .
H13B H -0.0453 0.0752 0.2337 0.160 Uiso 1 1 calc R . .
H13C H -0.0170 0.0985 0.1617 0.160 Uiso 1 1 calc R . .
C29 C 0.4280(6) 0.0159(8) 0.0849(6) 0.054(2) Uani 1 1 d U . .
H29 H 0.4488 0.0322 0.0420 0.065 Uiso 1 1 calc R A .
C20 C 0.2475(6) 0.3043(8) 0.1895(6) 0.049(2) Uani 1 1 d U . .
H20 H 0.2265 0.3698 0.1640 0.059 Uiso 1 1 calc R A .
C26 C 0.2973(6) -0.0645(10) -0.0278(6) 0.060(3) Uani 1 1 d U . .
H26 H 0.3133 -0.1350 -0.0079 0.072 Uiso 1 1 calc R A .
C21 C 0.3337(7) 0.3195(9) 0.2227(7) 0.071(3) Uani 1 1 d U A .
H21A H 0.3418 0.3717 0.2616 0.106 Uiso 1 1 calc R . .
H21B H 0.3575 0.3427 0.1844 0.106 Uiso 1 1 calc R . .
H21C H 0.3565 0.2539 0.2431 0.106 Uiso 1 1 calc R . .
C19 C 0.2067(6) 0.2839(8) 0.2526(6) 0.059(3) Uani 1 1 d U A .
H19A H 0.2238 0.2175 0.2762 0.088 Uiso 1 1 calc R . .
H19B H 0.1515 0.2820 0.2319 0.088 Uiso 1 1 calc R . .
H19C H 0.2195 0.3395 0.2890 0.088 Uiso 1 1 calc R . .
C27 C 0.3418(7) -0.0432(10) -0.0874(6) 0.066(3) Uani 1 1 d U A .
H27A H 0.3260 -0.0933 -0.1274 0.099 Uiso 1 1 calc R . .
H27B H 0.3965 -0.0501 -0.0654 0.099 Uiso 1 1 calc R . .
H27C H 0.3307 0.0270 -0.1068 0.099 Uiso 1 1 calc R . .
C28 C 0.4537(6) -0.0954(9) 0.1112(7) 0.063(3) Uani 1 1 d U A .
H28A H 0.5093 -0.0975 0.1286 0.094 Uiso 1 1 calc R . .
H28B H 0.4370 -0.1439 0.0703 0.094 Uiso 1 1 calc R . .
H28C H 0.4311 -0.1151 0.1511 0.094 Uiso 1 1 calc R . .
C30 C 0.4619(7) 0.0955(10) 0.1465(7) 0.072(3) Uani 1 1 d U A .
H30A H 0.4415 0.0822 0.1890 0.108 Uiso 1 1 calc R . .
H30B H 0.4481 0.1657 0.1284 0.108 Uiso 1 1 calc R . .
H30C H 0.5174 0.0887 0.1611 0.108 Uiso 1 1 calc R . .
C31 C 0.3033(9) 0.1561(8) 0.0082(8) 0.087(4) Uani 1 1 d U . .
H31A H 0.3509 0.1791 -0.0032 0.105 Uiso 1 1 calc R A .
H31B H 0.2647 0.1472 -0.0391 0.105 Uiso 1 1 calc R . .
C23 C 0.1207(8) 0.2174(9) 0.0762(8) 0.082(3) Uani 1 1 d U . .
H23 H 0.0942 0.2046 0.1157 0.098 Uiso 1 1 calc R A .
C25 C 0.2109(7) -0.0710(12) -0.0618(6) 0.082(3) Uani 1 1 d U A .
H25A H 0.1926 -0.0047 -0.0848 0.123 Uiso 1 1 calc R . .
H25B H 0.1851 -0.0865 -0.0234 0.123 Uiso 1 1 calc R . .
H25C H 0.2002 -0.1259 -0.0988 0.123 Uiso 1 1 calc R . .
C32 C 0.2767(9) 0.2410(9) 0.0501(8) 0.089(4) Uani 1 1 d U A .
H32A H 0.2424 0.2872 0.0147 0.107 Uiso 1 1 calc R . .
H32B H 0.3214 0.2825 0.0756 0.107 Uiso 1 1 calc R . .
C22 C 0.0913(9) 0.1334(11) 0.0187(8) 0.097(4) Uani 1 1 d U A .
H22A H 0.0356 0.1325 0.0059 0.146 Uiso 1 1 calc R . .
H22B H 0.1108 0.0659 0.0387 0.146 Uiso 1 1 calc R . .
H22C H 0.1089 0.1479 -0.0252 0.146 Uiso 1 1 calc R . .
C24 C 0.0957(8) 0.3265(10) 0.0470(8) 0.102(4) Uani 1 1 d U A .
H24A H 0.1183 0.3429 0.0065 0.153 Uiso 1 1 calc R . .
H24B H 0.1126 0.3771 0.0864 0.153 Uiso 1 1 calc R . .
H24C H 0.0401 0.3288 0.0295 0.153 Uiso 1 1 calc R . .
C15 C -0.0138(8) -0.1128(13) 0.2026(8) 0.108(4) Uani 1 1 d U . .
H15A H -0.0500 -0.0969 0.1558 0.163 Uiso 1 1 calc R A .
H15B H -0.0412 -0.1211 0.2407 0.163 Uiso 1 1 calc R . .
H15C H 0.0132 -0.1770 0.1979 0.163 Uiso 1 1 calc R . .
B2A B 0.2426(4) -0.1499(3) 0.1399(4) 0.030(2) Uani 0.714(5) 1 d PGD A 1
O3A O 0.2958(3) -0.2179(4) 0.1173(4) 0.035(2) Uani 0.714(5) 1 d PGD A 1
C8A C 0.2714(3) -0.3236(3) 0.1231(3) 0.061(2) Uani 0.714(5) 1 d PGDU A 1
C11A C 0.2032(3) -0.3209(4) 0.1494(3) 0.0633(17) Uani 0.714(5) 1 d PGDU A 1
O4A O 0.1854(3) -0.2136(4) 0.1597(4) 0.049(3) Uani 0.714(5) 1 d PGD A 1
C7A C 0.3431(4) -0.3536(6) 0.1927(5) 0.058(3) Uani 0.714(5) 1 d PGDU A 1
H7A1 H 0.3900 -0.3560 0.1763 0.088 Uiso 0.714(5) 1 calc PR A 1
H7A2 H 0.3340 -0.4215 0.2119 0.088 Uiso 0.714(5) 1 calc PR A 1
H7A3 H 0.3480 -0.3014 0.2312 0.088 Uiso 0.714(5) 1 calc PR A 1
C9A C 0.3046(5) -0.3994(5) 0.0801(5) 0.077(4) Uani 0.714(5) 1 d PGDU A 1
H9A1 H 0.2951 -0.3758 0.0292 0.115 Uiso 0.714(5) 1 calc PR A 1
H9A2 H 0.2810 -0.4672 0.0814 0.115 Uiso 0.714(5) 1 calc PR A 1
H9A3 H 0.3595 -0.4048 0.1016 0.115 Uiso 0.714(5) 1 calc PR A 1
C10A C 0.1964(5) -0.3954(6) 0.2154(5) 0.058(3) Uani 0.714(5) 1 d PGDU A 1
H10A H 0.1472 -0.3842 0.2265 0.088 Uiso 0.714(5) 1 calc PR A 1
H10B H 0.2374 -0.3797 0.2590 0.088 Uiso 0.714(5) 1 calc PR A 1
H10C H 0.2003 -0.4676 0.2012 0.088 Uiso 0.714(5) 1 calc PR A 1
C12A C 0.1280(3) -0.3316(7) 0.0785(5) 0.068(3) Uani 0.714(5) 1 d PGDU A 1
H12A H 0.0816 -0.3299 0.0958 0.101 Uiso 0.714(5) 1 calc PR A 1
H12B H 0.1305 -0.3972 0.0533 0.101 Uiso 0.714(5) 1 calc PR A 1
H12C H 0.1274 -0.2741 0.0446 0.101 Uiso 0.714(5) 1 calc PR A 1
B2B B 0.2523(10) -0.1481(8) 0.1425(10) 0.030(2) Uani 0.286(5) 1 d PGD A 2
O3B O 0.2372(9) -0.2075(10) 0.0752(8) 0.035(2) Uani 0.286(5) 1 d PGD A 2
C8B C 0.2200(8) -0.3127(9) 0.0921(7) 0.064(2) Uani 0.286(5) 1 d PGDU A 2
C11B C 0.2245(9) -0.3183(10) 0.1698(8) 0.0633(17) Uani 0.286(5) 1 d PGDU A 2
O4B O 0.2445(10) -0.2166(11) 0.2009(7) 0.049(3) Uani 0.286(5) 1 d PGD A 2
C7B C 0.2783(14) -0.3993(13) 0.0601(12) 0.058(5) Uani 0.286(5) 1 d PGDU A 2
H7B1 H 0.3251 -0.3641 0.0572 0.087 Uiso 0.286(5) 1 calc PR A 2
H7B2 H 0.2514 -0.4244 0.0114 0.087 Uiso 0.286(5) 1 calc PR A 2
H7B3 H 0.2910 -0.4580 0.0939 0.087 Uiso 0.286(5) 1 calc PR A 2
C9B C 0.1375(10) -0.3156(17) 0.0418(10) 0.061(5) Uani 0.286(5) 1 d PGU A 2
H9B1 H 0.1391 -0.3110 -0.0096 0.092 Uiso 0.286(5) 1 calc PR A 2
H9B2 H 0.1085 -0.2571 0.0536 0.092 Uiso 0.286(5) 1 calc PR A 2
H9B3 H 0.1130 -0.3805 0.0497 0.092 Uiso 0.286(5) 1 calc PR A 2
C12B C 0.1655(13) -0.3906(15) 0.1858(12) 0.059(4) Uani 0.286(5) 1 d PGU A 2
H12D H 0.1705 -0.3924 0.2387 0.089 Uiso 0.286(5) 1 calc PR A 2
H12E H 0.1732 -0.4603 0.1685 0.089 Uiso 0.286(5) 1 calc PR A 2
H12F H 0.1146 -0.3661 0.1605 0.089 Uiso 0.286(5) 1 calc PR A 2
C10B C 0.3233(11) -0.3649(15) 0.2128(11) 0.058(3) Uani 0.286(5) 1 d PGDU A 2
H10D H 0.3305 -0.3711 0.2659 0.088 Uiso 0.286(5) 1 calc PR A 2
H10E H 0.3601 -0.3155 0.2027 0.088 Uiso 0.286(5) 1 calc PR A 2
H10F H 0.3309 -0.4326 0.1925 0.088 Uiso 0.286(5) 1 calc PR A 2

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

Ir1 0.0255(2) 0.0263(2) 0.0250(2) 0.00161(16) 0.00880(14) 0.00188(16)
P1 0.0440(15) 0.0391(14) 0.0407(14) 0.0060(11) 0.0236(12) 0.0031(12)
P2 0.067(2) 0.0278(13) 0.0494(18) 0.0070(12) 0.0307(15) 0.0047(12)
B3 0.039(6) 0.028(6) 0.032(6) 0.002(4) 0.019(5) 0.005(5)
O6 0.041(4) 0.106(6) 0.037(4) -0.001(4) 0.020(3) -0.013(4)
O1 0.098(7) 0.067(5) 0.036(4) -0.017(4) -0.016(4) 0.043(5)
O5 0.026(4) 0.128(7) 0.056(5) 0.019(5) 0.015(3) -0.004(4)
O2 0.072(5) 0.039(4) 0.041(4) 0.000(3) -0.013(4) -0.004(3)
B1 0.028(6) 0.031(6) 0.044(6) -0.001(5) 0.017(5) 0.002(5)
C5 0.052(5) 0.058(4) 0.044(4) 0.000(4) 0.007(4) 0.002(4)
C16 0.092(8) 0.098(8) 0.081(7) -0.020(6) 0.048(6) -0.003(7)
C17 0.060(5) 0.088(5) 0.067(5) -0.002(5) 0.047(4) -0.003(4)
C1 0.090(7) 0.068(7) 0.066(7) -0.005(6) 0.021(6) -0.010(6)
C2 0.047(4) 0.058(4) 0.043(4) 0.000(4) 0.006(4) 0.007(4)
C14 0.059(5) 0.102(6) 0.073(5) 0.002(5) 0.043(4) 0.000(4)
C18 0.077(7) 0.086(7) 0.086(8) 0.002(6) 0.027(6) -0.006(6)
C4 0.079(7) 0.069(6) 0.065(7) 0.005(6) 0.029(6) 0.011(6)
C3 0.057(7) 0.087(7) 0.092(8) 0.001(6) 0.004(6) 0.015(6)
C6 0.075(7) 0.083(7) 0.070(7) -0.015(6) 0.000(6) -0.021(6)
C13 0.084(8) 0.135(9) 0.108(8) 0.005(8) 0.038(7) 0.042(7)
C29 0.043(5) 0.069(6) 0.059(6) -0.012(5) 0.029(5) -0.015(5)
C20 0.052(5) 0.036(5) 0.061(6) -0.001(4) 0.017(5) 0.003(4)
C26 0.052(6) 0.094(7) 0.039(5) -0.003(5) 0.022(5) 0.001(5)
C21 0.066(7) 0.051(6) 0.089(8) -0.001(6) 0.010(6) -0.005(5)
C19 0.060(6) 0.055(6) 0.065(7) -0.016(5) 0.020(5) 0.005(5)
C27 0.068(7) 0.097(7) 0.043(6) 0.000(6) 0.031(5) 0.003(6)
C28 0.042(6) 0.075(7) 0.072(7) -0.004(6) 0.017(6) 0.001(5)
C30 0.058(7) 0.085(7) 0.078(7) -0.027(6) 0.028(6) -0.030(6)
C31 0.149(10) 0.046(6) 0.101(8) 0.025(5) 0.094(8) 0.015(6)
C23 0.090(7) 0.057(6) 0.082(7) 0.006(5) -0.008(6) 0.009(6)
C25 0.069(7) 0.128(9) 0.046(6) -0.010(6) 0.010(6) -0.005(7)
C32 0.156(10) 0.045(6) 0.100(8) 0.022(5) 0.093(8) 0.011(6)
C22 0.109(9) 0.084(8) 0.080(8) 0.001(7) -0.010(7) 0.000(7)
C24 0.097(9) 0.070(7) 0.115(9) 0.021(7) -0.016(8) 0.008(7)
C15 0.092(8) 0.151(10) 0.079(8) 0.011(8) 0.015(7) -0.035(7)
B2A 0.030(6) 0.029(5) 0.031(6) 0.002(5) 0.008(5) -0.002(5)
O3A 0.039(5) 0.022(4) 0.051(6) -0.002(4) 0.028(4) 0.001(4)
C8A 0.085(4) 0.032(3) 0.080(4) -0.008(4) 0.048(4) -0.002(4)
C11A 0.088(4) 0.035(3) 0.081(4) -0.006(3) 0.045(3) -0.006(3)
O4A 0.057(7) 0.024(4) 0.087(8) 0.000(5) 0.057(6) 0.005(5)
C7A 0.083(6) 0.033(5) 0.078(6) 0.009(5) 0.054(6) 0.016(5)
C9A 0.107(8) 0.044(6) 0.092(8) -0.016(6) 0.047(7) -0.008(6)
C10A 0.082(6) 0.033(5) 0.074(6) 0.001(5) 0.045(5) -0.007(5)
C12A 0.087(7) 0.043(6) 0.080(7) -0.007(6) 0.033(6) -0.013(6)
B2B 0.030(6) 0.029(5) 0.031(6) 0.002(5) 0.008(5) -0.002(5)
O3B 0.039(5) 0.022(4) 0.051(6) -0.002(4) 0.028(4) 0.001(4)
C8B 0.088(5) 0.036(4) 0.081(5) -0.007(4) 0.043(4) -0.005(4)
C11B 0.088(4) 0.035(3) 0.081(4) -0.006(3) 0.045(3) -0.006(3)
O4B 0.057(7) 0.024(4) 0.087(8) 0.000(5) 0.057(6) 0.005(5)
C7B 0.088(9) 0.028(7) 0.075(8) -0.018(7) 0.053(8) -0.008(8)
C9B 0.078(8) 0.041(8) 0.077(9) -0.012(8) 0.042(8) -0.010(8)
C12B 0.084(7) 0.031(6) 0.076(7) -0.002(6) 0.046(7) -0.008(6)
C10B 0.083(6) 0.033(5) 0.078(6) 0.009(5) 0.054(6) 0.016(5)

_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 B1 2.009(11) . ?
Ir1 B2B 2.053(11) . ?
Ir1 B2A 2.073(4) . ?
Ir1 B3 2.082(9) . ?
Ir1 P2 2.352(2) . ?
Ir1 P1 2.356(2) . ?
P1 C31 1.837(11) . ?
P1 C29 1.848(10) . ?
P1 C26 1.860(11) . ?
P2 C20 1.843(10) . ?
P2 C23 1.850(13) . ?
P2 C32 1.869(11) . ?
B3 O6 1.361(12) . ?
B3 O5 1.392(12) . ?
O6 C17 1.443(12) . ?
O1 B1 1.389(12) . ?
O1 C2 1.436(12) . ?
O5 C14 1.434(13) . ?
O2 B1 1.344(12) . ?
O2 C5 1.444(12) . ?
C5 C4 1.495(14) . ?
C5 C6 1.508(15) . ?
C5 C2 1.542(15) . ?
C16 C17 1.478(16) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.507(16) . ?
C17 C14 1.525(17) . ?
C1 C2 1.490(15) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.516(15) . ?
C14 C15 1.473(17) . ?
C14 C13 1.540(18) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 C28 1.524(15) . ?
C29 C30 1.526(14) . ?
C29 H29 0.9800 . ?
C20 C21 1.515(14) . ?
C20 C19 1.547(14) . ?
C20 H20 0.9800 . ?
C26 C25 1.508(15) . ?
C26 C27 1.538(13) . ?
C26 H26 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.474(15) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C23 C22 1.501(17) . ?
C23 C24 1.508(16) . ?
C23 H23 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
B2A O4A 1.4200 . ?
B2A O3A 1.4200 . ?
O3A C8A 1.4200 . ?
C8A C11A 1.4200 . ?
C8A C9A 1.4644 . ?
C8A C7A 1.6096 . ?
C11A O4A 1.4200 . ?
C11A C10A 1.5728 . ?
C11A C12A 1.6224 . ?
C7A H7A1 0.9600 . ?
C7A H7A2 0.9600 . ?
C7A H7A3 0.9600 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
B2B O3B 1.4200 . ?
B2B O4B 1.4200 . ?
O3B C8B 1.4200 . ?
C8B C11B 1.4200 . ?
C8B C9B 1.5262 . ?
C8B C7B 1.7160 . ?
C11B O4B 1.4200 . ?
C11B C12B 1.4808 . ?
C11B C10B 1.8340 . ?
C7B H7B1 0.9600 . ?
C7B H7B2 0.9600 . ?
C7B H7B3 0.9600 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 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

B1 Ir1 B2B 83.1(6) . . ?
B1 Ir1 B2A 86.2(3) . . ?
B2B Ir1 B2A 4.7(5) . . ?
B1 Ir1 B3 81.2(4) . . ?
B2B Ir1 B3 85.7(5) . . ?
B2A Ir1 B3 82.7(3) . . ?
B1 Ir1 P2 105.1(3) . . ?
B2B Ir1 P2 171.8(5) . . ?
B2A Ir1 P2 168.3(2) . . ?
B3 Ir1 P2 95.9(3) . . ?
B1 Ir1 P1 106.1(3) . . ?
B2B Ir1 P1 92.0(5) . . ?
B2A Ir1 P1 94.50(19) . . ?
B3 Ir1 P1 172.1(3) . . ?
P2 Ir1 P1 85.30(9) . . ?
C31 P1 C29 104.5(6) . . ?
C31 P1 C26 101.8(6) . . ?
C29 P1 C26 102.3(5) . . ?
C31 P1 Ir1 108.1(4) . . ?
C29 P1 Ir1 120.7(4) . . ?
C26 P1 Ir1 117.2(3) . . ?
C20 P2 C23 102.4(5) . . ?
C20 P2 C32 101.3(5) . . ?
C23 P2 C32 105.3(7) . . ?
C20 P2 Ir1 128.8(4) . . ?
C23 P2 Ir1 107.9(4) . . ?
C32 P2 Ir1 109.0(4) . . ?
O6 B3 O5 108.4(8) . . ?
O6 B3 Ir1 132.3(7) . . ?
O5 B3 Ir1 119.2(7) . . ?
B3 O6 C17 111.2(8) . . ?
B1 O1 C2 110.5(8) . . ?
B3 O5 C14 110.2(8) . . ?
B1 O2 C5 112.2(8) . . ?
O2 B1 O1 109.0(8) . . ?
O2 B1 Ir1 125.1(7) . . ?
O1 B1 Ir1 125.9(7) . . ?
O2 C5 C4 106.4(9) . . ?
O2 C5 C6 108.0(9) . . ?
C4 C5 C6 110.6(10) . . ?
O2 C5 C2 102.6(8) . . ?
C4 C5 C2 112.8(9) . . ?
C6 C5 C2 115.6(10) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 C16 108.0(10) . . ?
O6 C17 C18 106.1(10) . . ?
C16 C17 C18 109.6(11) . . ?
O6 C17 C14 102.8(8) . . ?
C16 C17 C14 116.7(11) . . ?
C18 C17 C14 112.8(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 106.3(9) . . ?
O1 C2 C3 105.5(9) . . ?
C1 C2 C3 109.2(10) . . ?
O1 C2 C5 104.1(8) . . ?
C1 C2 C5 116.6(9) . . ?
C3 C2 C5 114.1(9) . . ?
O5 C14 C15 108.6(11) . . ?
O5 C14 C17 104.2(9) . . ?
C15 C14 C17 116.4(12) . . ?
O5 C14 C13 103.7(10) . . ?
C15 C14 C13 109.8(12) . . ?
C17 C14 C13 113.2(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C28 C29 C30 110.2(10) . . ?
C28 C29 P1 111.6(7) . . ?
C30 C29 P1 111.4(8) . . ?
C28 C29 H29 107.8 . . ?
C30 C29 H29 107.8 . . ?
P1 C29 H29 107.8 . . ?
C21 C20 C19 109.8(9) . . ?
C21 C20 P2 113.2(7) . . ?
C19 C20 P2 109.6(7) . . ?
C21 C20 H20 108.0 . . ?
C19 C20 H20 108.0 . . ?
P2 C20 H20 108.0 . . ?
C25 C26 C27 111.7(9) . . ?
C25 C26 P1 111.7(8) . . ?
C27 C26 P1 114.9(8) . . ?
C25 C26 H26 106.0 . . ?
C27 C26 H26 106.0 . . ?
P1 C26 H26 106.0 . . ?
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 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P1 116.9(8) . . ?
C32 C31 H31A 108.1 . . ?
P1 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
P1 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C22 C23 C24 112.3(11) . . ?
C22 C23 P2 109.9(10) . . ?
C24 C23 P2 117.7(10) . . ?
C22 C23 H23 105.3 . . ?
C24 C23 H23 105.3 . . ?
P2 C23 H23 105.3 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C32 P2 115.3(8) . . ?
C31 C32 H32A 108.5 . . ?
P2 C32 H32A 108.5 . . ?
C31 C32 H32B 108.5 . . ?
P2 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4A B2A O3A 108.0 . . ?
O4A B2A Ir1 125.5(3) . . ?
O3A B2A Ir1 126.5(3) . . ?
B2A O3A C8A 108.0 . . ?
C11A C8A O3A 108.0 . . ?
C11A C8A C9A 134.5 . . ?
O3A C8A C9A 113.8 . . ?
C11A C8A C7A 107.8 . . ?
O3A C8A C7A 95.1 . . ?
C9A C8A C7A 86.0 . . ?
C8A C11A O4A 108.0 . . ?
C8A C11A C10A 119.6 . . ?
O4A C11A C10A 113.9 . . ?
C8A C11A C12A 109.0 . . ?
O4A C11A C12A 91.3 . . ?
C10A C11A C12A 111.4 . . ?
B2A O4A C11A 108.0 . . ?
C8A C7A H7A1 109.5 . . ?
C8A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C8A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C8A C9A H9A1 109.5 . . ?
C8A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C8A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C11A C10A H10A 109.5 . . ?
C11A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C11A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
O3B B2B O4B 108.0 . . ?
O3B B2B Ir1 121.1(9) . . ?
O4B B2B Ir1 127.3(9) . . ?
C8B O3B B2B 108.0 . . ?
O3B C8B C11B 108.0 . . ?
O3B C8B C9B 96.7 . . ?
C11B C8B C9B 114.3 . . ?
O3B C8B C7B 110.0 . . ?
C11B C8B C7B 115.7 . . ?
C9B C8B C7B 110.4 . . ?
O4B C11B C8B 108.0 . . ?
O4B C11B C12B 126.7 . . ?
C8B C11B C12B 112.0 . . ?
O4B C11B C10B 90.1 . . ?
C8B C11B C10B 104.8 . . ?
C12B C11B C10B 111.5 . . ?
B2B O4B C11B 108.0 . . ?
C8B C7B H7B1 109.5 . . ?
C8B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C8B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C8B C9B H9B1 109.5 . . ?
C8B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C10B H10D 109.5 . . ?
C11B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C11B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?

loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag

B1 Ir1 P1 C31 -116.6(6) . . . . ?
B2B Ir1 P1 C31 160.1(7) . . . . ?
B2A Ir1 P1 C31 156.1(6) . . . . ?
B3 Ir1 P1 C31 87(2) . . . . ?
P2 Ir1 P1 C31 -12.2(5) . . . . ?
B1 Ir1 P1 C29 3.5(5) . . . . ?
B2B Ir1 P1 C29 -79.9(6) . . . . ?
B2A Ir1 P1 C29 -83.8(4) . . . . ?
B3 Ir1 P1 C29 -153(2) . . . . ?
P2 Ir1 P1 C29 107.9(4) . . . . ?
B1 Ir1 P1 C26 129.2(5) . . . . ?
B2B Ir1 P1 C26 45.9(7) . . . . ?
B2A Ir1 P1 C26 41.9(5) . . . . ?
B3 Ir1 P1 C26 -27(2) . . . . ?
P2 Ir1 P1 C26 -126.4(4) . . . . ?
B1 Ir1 P2 C20 -16.2(5) . . . . ?
B2B Ir1 P2 C20 167(3) . . . . ?
B2A Ir1 P2 C20 148.9(10) . . . . ?
B3 Ir1 P2 C20 66.2(5) . . . . ?
P1 Ir1 P2 C20 -121.6(5) . . . . ?
B1 Ir1 P2 C23 -139.6(6) . . . . ?
B2B Ir1 P2 C23 44(3) . . . . ?
B2A Ir1 P2 C23 25.5(11) . . . . ?
B3 Ir1 P2 C23 -57.2(6) . . . . ?
P1 Ir1 P2 C23 115.0(5) . . . . ?
B1 Ir1 P2 C32 106.5(6) . . . . ?
B2B Ir1 P2 C32 -70(3) . . . . ?
B2A Ir1 P2 C32 -88.3(11) . . . . ?
B3 Ir1 P2 C32 -171.0(6) . . . . ?
P1 Ir1 P2 C32 1.1(5) . . . . ?
B1 Ir1 B3 O6 10.7(9) . . . . ?
B2B Ir1 B3 O6 94.4(10) . . . . ?
B2A Ir1 B3 O6 98.0(9) . . . . ?
P2 Ir1 B3 O6 -93.7(9) . . . . ?
P1 Ir1 B3 O6 167.6(13) . . . . ?
B1 Ir1 B3 O5 -170.7(8) . . . . ?
B2B Ir1 B3 O5 -87.1(9) . . . . ?
B2A Ir1 B3 O5 -83.5(8) . . . . ?
P2 Ir1 B3 O5 84.9(7) . . . . ?
P1 Ir1 B3 O5 -14(3) . . . . ?
O5 B3 O6 C17 9.8(11) . . . . ?
Ir1 B3 O6 C17 -171.5(8) . . . . ?
O6 B3 O5 C14 2.2(12) . . . . ?
Ir1 B3 O5 C14 -176.6(8) . . . . ?
C5 O2 B1 O1 -7.3(12) . . . . ?
C5 O2 B1 Ir1 172.7(7) . . . . ?
C2 O1 B1 O2 -1.1(12) . . . . ?
C2 O1 B1 Ir1 178.9(7) . . . . ?
B2B Ir1 B1 O2 -173.4(10) . . . . ?
B2A Ir1 B1 O2 -169.9(8) . . . . ?
B3 Ir1 B1 O2 -86.7(9) . . . . ?
P2 Ir1 B1 O2 7.2(9) . . . . ?
P1 Ir1 B1 O2 96.6(8) . . . . ?
B2B Ir1 B1 O1 6.6(9) . . . . ?
B2A Ir1 B1 O1 10.1(8) . . . . ?
B3 Ir1 B1 O1 93.3(9) . . . . ?
P2 Ir1 B1 O1 -172.8(8) . . . . ?
P1 Ir1 B1 O1 -83.4(9) . . . . ?
B1 O2 C5 C4 -106.9(10) . . . . ?
B1 O2 C5 C6 134.3(10) . . . . ?
B1 O2 C5 C2 11.8(11) . . . . ?
B3 O6 C17 C16 -140.6(10) . . . . ?
B3 O6 C17 C18 101.9(11) . . . . ?
B3 O6 C17 C14 -16.7(12) . . . . ?
B1 O1 C2 C1 131.7(10) . . . . ?
B1 O1 C2 C3 -112.4(10) . . . . ?
B1 O1 C2 C5 8.1(11) . . . . ?
O2 C5 C2 O1 -11.5(10) . . . . ?
C4 C5 C2 O1 102.6(10) . . . . ?
C6 C5 C2 O1 -128.7(10) . . . . ?
O2 C5 C2 C1 -128.1(10) . . . . ?
C4 C5 C2 C1 -14.0(14) . . . . ?
C6 C5 C2 C1 114.7(12) . . . . ?
O2 C5 C2 C3 103.0(10) . . . . ?
C4 C5 C2 C3 -142.9(10) . . . . ?
C6 C5 C2 C3 -14.2(14) . . . . ?
B3 O5 C14 C15 -136.9(11) . . . . ?
B3 O5 C14 C17 -12.3(13) . . . . ?
B3 O5 C14 C13 106.4(11) . . . . ?
O6 C17 C14 O5 16.9(12) . . . . ?
C16 C17 C14 O5 134.8(11) . . . . ?
C18 C17 C14 O5 -97.0(11) . . . . ?
O6 C17 C14 C15 136.4(11) . . . . ?
C16 C17 C14 C15 -105.7(15) . . . . ?
C18 C17 C14 C15 22.5(15) . . . . ?
O6 C17 C14 C13 -95.0(11) . . . . ?
C16 C17 C14 C13 22.9(15) . . . . ?
C18 C17 C14 C13 151.1(11) . . . . ?
C31 P1 C29 C28 -169.3(8) . . . . ?
C26 P1 C29 C28 -63.5(9) . . . . ?
Ir1 P1 C29 C28 68.9(8) . . . . ?
C31 P1 C29 C30 67.1(9) . . . . ?
C26 P1 C29 C30 172.9(8) . . . . ?
Ir1 P1 C29 C30 -54.7(9) . . . . ?
C23 P2 C20 C21 -167.7(8) . . . . ?
C32 P2 C20 C21 -59.1(9) . . . . ?
Ir1 P2 C20 C21 66.8(9) . . . . ?
C23 P2 C20 C19 69.4(9) . . . . ?
C32 P2 C20 C19 178.0(8) . . . . ?
Ir1 P2 C20 C19 -56.1(9) . . . . ?
C31 P1 C26 C25 -73.6(10) . . . . ?
C29 P1 C26 C25 178.5(9) . . . . ?
Ir1 P1 C26 C25 44.1(10) . . . . ?
C31 P1 C26 C27 54.9(10) . . . . ?
C29 P1 C26 C27 -53.0(10) . . . . ?
Ir1 P1 C26 C27 172.6(7) . . . . ?
C29 P1 C31 C32 -104.7(12) . . . . ?
C26 P1 C31 C32 149.2(12) . . . . ?
Ir1 P1 C31 C32 25.1(14) . . . . ?
C20 P2 C23 C22 -178.7(10) . . . . ?
C32 P2 C23 C22 75.8(11) . . . . ?
Ir1 P2 C23 C22 -40.5(11) . . . . ?
C20 P2 C23 C24 51.2(13) . . . . ?
C32 P2 C23 C24 -54.3(13) . . . . ?
Ir1 P2 C23 C24 -170.7(10) . . . . ?
P1 C31 C32 P2 -25.5(17) . . . . ?
C20 P2 C32 C31 151.6(12) . . . . ?
C23 P2 C32 C31 -102.0(12) . . . . ?
Ir1 P2 C32 C31 13.6(14) . . . . ?
B1 Ir1 B2A O4A 97.4(4) . . . . ?
B2B Ir1 B2A O4A 145(7) . . . . ?
B3 Ir1 B2A O4A 15.8(4) . . . . ?
P2 Ir1 B2A O4A -68.3(11) . . . . ?
P1 Ir1 B2A O4A -156.8(3) . . . . ?
B1 Ir1 B2A O3A -85.1(5) . . . . ?
B2B Ir1 B2A O3A -37(7) . . . . ?
B3 Ir1 B2A O3A -166.6(5) . . . . ?
P2 Ir1 B2A O3A 109.3(9) . . . . ?
P1 Ir1 B2A O3A 20.8(4) . . . . ?
O4A B2A O3A C8A 0.0 . . . . ?
Ir1 B2A O3A C8A -177.9(5) . . . . ?
B2A O3A C8A C11A 0.0 . . . . ?
B2A O3A C8A C9A 161.5 . . . . ?
B2A O3A C8A C7A -110.6 . . . . ?
O3A C8A C11A O4A 0.0 . . . . ?
C9A C8A C11A O4A -156.0 . . . . ?
C7A C8A C11A O4A 101.7 . . . . ?
O3A C8A C11A C10A -132.4 . . . . ?
C9A C8A C11A C10A 71.6 . . . . ?
C7A C8A C11A C10A -30.8 . . . . ?
O3A C8A C11A C12A 97.8 . . . . ?
C9A C8A C11A C12A -58.2 . . . . ?
C7A C8A C11A C12A -160.5 . . . . ?
O3A B2A O4A C11A 0.0 . . . . ?
Ir1 B2A O4A C11A 178.0(5) . . . . ?
C8A C11A O4A B2A 0.0 . . . . ?
C10A C11A O4A B2A 135.4 . . . . ?
C12A C11A O4A B2A -110.4 . . . . ?
B1 Ir1 B2B O3B -154.7(9) . . . . ?
B2A Ir1 B2B O3B 74(7) . . . . ?
B3 Ir1 B2B O3B 123.7(8) . . . . ?
P2 Ir1 B2B O3B 22(4) . . . . ?
P1 Ir1 B2B O3B -48.8(8) . . . . ?
B1 Ir1 B2B O4B 49.5(9) . . . . ?
B2A Ir1 B2B O4B -82(7) . . . . ?
B3 Ir1 B2B O4B -32.1(9) . . . . ?
P2 Ir1 B2B O4B -134(3) . . . . ?
P1 Ir1 B2B O4B 155.5(8) . . . . ?
O4B B2B O3B C8B 0.0 . . . . ?
Ir1 B2B O3B C8B -159.9(11) . . . . ?
B2B O3B C8B C11B 0.0 . . . . ?
B2B O3B C8B C9B 118.3 . . . . ?
B2B O3B C8B C7B -127.1 . . . . ?
O3B C8B C11B O4B 0.0 . . . . ?
C9B C8B C11B O4B -106.4 . . . . ?
C7B C8B C11B O4B 123.7 . . . . ?
O3B C8B C11B C12B 143.9 . . . . ?
C9B C8B C11B C12B 37.5 . . . . ?
C7B C8B C11B C12B -92.4 . . . . ?
O3B C8B C11B C10B -95.1 . . . . ?
C9B C8B C11B C10B 158.5 . . . . ?
C7B C8B C11B C10B 28.6 . . . . ?
O3B B2B O4B C11B 0.0 . . . . ?
Ir1 B2B O4B C11B 158.3(12) . . . . ?
C8B C11B O4B B2B 0.0 . . . . ?
C12B C11B O4B B2B -137.1 . . . . ?
C10B C11B O4B B2B 105.7 . . . . ?

_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        23.31

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         1.507

_refine_diff_density_min         -1.096

_refine_diff_density_rms         0.136
_contact_Crystallographer_name   'Britt Vanchura'
_contact_Crystallographer_email  vanchura@msu.edu