#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/59/4085957.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_4085957
loop_
_publ_author_name
'Babbini, Dominic C.'
'Iluc, Vlad M.'
_publ_section_title
;
 Iridium PCsp3P-type Complexes with a Hemilabile Anisole Tether
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3141
_journal_paper_doi               10.1021/acs.organomet.5b00165
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C43 H60 Ir O P2'
_chemical_formula_weight         847.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.4220(10)
_cell_angle_beta                 91.7780(10)
_cell_angle_gamma                114.5150(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3914(9)
_cell_length_b                   10.5136(9)
_cell_length_c                   18.8352(15)
_cell_measurement_temperature    120(2)
_cell_volume                     1865.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0117
_diffrn_reflns_av_sigmaI/netI    0.0095
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26780
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    3.697
_exptl_absorpt_correction_T_max  0.8940
_exptl_absorpt_correction_T_min  0.7614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_gt           0.0129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0095P)²+1.8267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0298
_refine_ls_wR_factor_ref         0.0303
_reflns_number_gt                6502
_reflns_number_total             6582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00165_si_002.cif
_cod_data_source_block           mo_dcb155_0m
_cod_depositor_comments
'Adding full bibliography for 4085955--4085962.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4085957
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ir Ir 0.418391(7) 0.299953(7) 0.260595(4) 0.00988(3) Uani 1 1 d .
C1 C 0.24623(19) -0.07559(19) 0.27647(9) 0.0117(4) Uani 1 1 d .
H1 H 0.3043 0.0252 0.2927 0.014 Uiso 1 1 calc R
P1 P 0.40391(5) 0.14868(5) 0.15903(2) 0.01076(9) Uani 1 1 d .
P2 P 0.18378(5) 0.19782(5) 0.29557(2) 0.01130(9) Uani 1 1 d .
C11 C 0.40791(19) -0.02538(19) 0.17023(9) 0.0120(4) Uani 1 1 d .
C3 C 0.5868(2) -0.0779(3) 0.39851(14) 0.0340(6) Uani 1 1 d .
H3A H 0.5964 -0.0371 0.4476 0.051 Uiso 1 1 calc R
H3B H 0.6715 -0.0231 0.3738 0.051 Uiso 1 1 calc R
H3C H 0.5760 -0.1749 0.3989 0.051 Uiso 1 1 calc R
O3 O 0.46533(15) -0.07560(15) 0.36260(8) 0.0226(3) Uani 1 1 d .
C12 C 0.33154(19) -0.11677(19) 0.22182(10) 0.0126(4) Uani 1 1 d .
C13 C 0.3319(2) -0.2493(2) 0.22208(10) 0.0149(4) Uani 1 1 d .
H13 H 0.2807 -0.3100 0.2566 0.018 Uiso 1 1 calc R
C14 C 0.4043(2) -0.2955(2) 0.17376(10) 0.0163(4) Uani 1 1 d .
H14 H 0.4025 -0.3863 0.1752 0.020 Uiso 1 1 calc R
C15 C 0.4788(2) -0.2076(2) 0.12361(10) 0.0164(4) Uani 1 1 d .
H15 H 0.5286 -0.2378 0.0899 0.020 Uiso 1 1 calc R
C16 C 0.4808(2) -0.0751(2) 0.12253(10) 0.0154(4) Uani 1 1 d .
H16 H 0.5337 -0.0154 0.0880 0.019 Uiso 1 1 calc R
C21 C 0.06761(19) 0.02911(19) 0.24560(9) 0.0125(4) Uani 1 1 d .
C22 C 0.10851(19) -0.08341(19) 0.24075(9) 0.0117(4) Uani 1 1 d .
C23 C 0.0202(2) -0.2084(2) 0.20166(10) 0.0155(4) Uani 1 1 d .
H23 H 0.0476 -0.2841 0.1986 0.019 Uiso 1 1 calc R
C24 C -0.1063(2) -0.2249(2) 0.16721(11) 0.0203(4) Uani 1 1 d .
H24 H -0.1644 -0.3105 0.1406 0.024 Uiso 1 1 calc R
C25 C -0.1467(2) -0.1151(2) 0.17218(11) 0.0224(4) Uani 1 1 d .
H25 H -0.2331 -0.1249 0.1489 0.027 Uiso 1 1 calc R
C26 C -0.0614(2) 0.0094(2) 0.21110(10) 0.0180(4) Uani 1 1 d .
H26 H -0.0912 0.0835 0.2145 0.022 Uiso 1 1 calc R
C33 C 0.3146(2) -0.2168(2) 0.45022(11) 0.0242(5) Uani 1 1 d .
H33 H 0.3936 -0.2125 0.4786 0.029 Uiso 1 1 calc R
C32 C 0.3353(2) -0.1508(2) 0.38697(10) 0.0177(4) Uani 1 1 d .
C31 C 0.2195(2) -0.15683(19) 0.34360(10) 0.0137(4) Uani 1 1 d .
C35 C 0.0633(2) -0.2964(2) 0.43040(11) 0.0228(4) Uani 1 1 d .
H35 H -0.0299 -0.3462 0.4451 0.027 Uiso 1 1 calc R
C34 C 0.1783(3) -0.2889(2) 0.47170(11) 0.0271(5) Uani 1 1 d .
H34 H 0.1643 -0.3332 0.5151 0.032 Uiso 1 1 calc R
C36 C 0.0844(2) -0.2306(2) 0.36679(10) 0.0173(4) Uani 1 1 d .
H36 H 0.0045 -0.2362 0.3386 0.021 Uiso 1 1 calc R
C41 C 0.5441(2) 0.2293(2) 0.09448(10) 0.0164(4) Uani 1 1 d .
H41 H 0.5231 0.1599 0.0523 0.020 Uiso 1 1 calc R
C42 C 0.24028(19) 0.0802(2) 0.09558(10) 0.0144(4) Uani 1 1 d .
H42 H 0.1646 0.0080 0.1212 0.017 Uiso 1 1 calc R
C43 C 0.6953(2) 0.2653(2) 0.12346(11) 0.0237(5) Uani 1 1 d .
H43A H 0.6980 0.1846 0.1458 0.036 Uiso 1 1 calc R
H43B H 0.7257 0.3459 0.1589 0.036 Uiso 1 1 calc R
H43C H 0.7589 0.2886 0.0843 0.036 Uiso 1 1 calc R
H H 0.359(3) 0.361(3) 0.2057(13) 0.034(7) Uiso 1 1 d .
C44 C 0.5370(2) 0.3620(2) 0.06793(11) 0.0226(4) Uani 1 1 d .
H44A H 0.5395 0.4252 0.1089 0.034 Uiso 1 1 calc R
H44B H 0.4489 0.3358 0.0386 0.034 Uiso 1 1 calc R
H44C H 0.6182 0.4096 0.0394 0.034 Uiso 1 1 calc R
C45 C 0.1823(2) 0.1873(2) 0.07884(11) 0.0246(5) Uani 1 1 d .
H45A H 0.1999 0.2540 0.1205 0.037 Uiso 1 1 calc R
H45B H 0.0801 0.1390 0.0669 0.037 Uiso 1 1 calc R
H45C H 0.2296 0.2379 0.0384 0.037 Uiso 1 1 calc R
C51 C 0.0794(2) 0.3056(2) 0.28925(10) 0.0164(4) Uani 1 1 d .
H51 H -0.0203 0.2454 0.3000 0.020 Uiso 1 1 calc R
C52 C 0.1419(2) 0.1319(2) 0.38692(10) 0.0157(4) Uani 1 1 d .
H52 H 0.1739 0.0546 0.3887 0.019 Uiso 1 1 calc R
C53 C 0.1383(2) 0.4302(2) 0.34594(12) 0.0258(5) Uani 1 1 d .
H53A H 0.1192 0.3957 0.3934 0.039 Uiso 1 1 calc R
H53B H 0.0925 0.4934 0.3382 0.039 Uiso 1 1 calc R
H53C H 0.2408 0.4809 0.3424 0.039 Uiso 1 1 calc R
C54 C 0.0750(2) 0.3624(2) 0.21643(11) 0.0197(4) Uani 1 1 d .
H54A H 0.1717 0.4216 0.2044 0.029 Uiso 1 1 calc R
H54B H 0.0191 0.4180 0.2184 0.029 Uiso 1 1 calc R
H54C H 0.0313 0.2838 0.1800 0.029 Uiso 1 1 calc R
C55 C 0.2209(2) 0.2353(2) 0.45134(10) 0.0215(4) Uani 1 1 d .
H55A H 0.2478 0.1858 0.4873 0.032 Uiso 1 1 calc R
H55B H 0.1589 0.2752 0.4719 0.032 Uiso 1 1 calc R
H55C H 0.3062 0.3108 0.4359 0.032 Uiso 1 1 calc R
C56 C -0.0172(2) 0.0630(2) 0.39836(11) 0.0230(4) Uani 1 1 d .
H56A H -0.0539 0.1351 0.4020 0.035 Uiso 1 1 calc R
H56B H -0.0326 0.0150 0.4424 0.035 Uiso 1 1 calc R
H56C H -0.0667 -0.0051 0.3580 0.035 Uiso 1 1 calc R
C61 C 0.5012(2) 0.26506(19) 0.36652(10) 0.0145(4) Uani 1 1 d .
H61 H 0.4341 0.1819 0.3897 0.017 Uiso 1 1 calc R
C62 C 0.57642(19) 0.2336(2) 0.31315(10) 0.0145(4) Uani 1 1 d .
H62 H 0.5540 0.1316 0.3045 0.017 Uiso 1 1 calc R
C63 C 0.7286(2) 0.3312(2) 0.30268(11) 0.0194(4) Uani 1 1 d .
H63A H 0.7627 0.2912 0.2624 0.023 Uiso 1 1 calc R
H63B H 0.7877 0.3368 0.3460 0.023 Uiso 1 1 calc R
C64 C 0.7482(2) 0.4802(2) 0.28759(11) 0.0210(4) Uani 1 1 d .
H64A H 0.7854 0.5425 0.3319 0.025 Uiso 1 1 calc R
H64B H 0.8198 0.5156 0.2517 0.025 Uiso 1 1 calc R
C65 C 0.6113(2) 0.48774(19) 0.26042(10) 0.0168(4) Uani 1 1 d .
H65 H 0.6208 0.5380 0.2161 0.020 Uiso 1 1 calc R
C66 C 0.5170(2) 0.50966(19) 0.30944(10) 0.0165(4) Uani 1 1 d .
H66 H 0.4738 0.5724 0.2926 0.020 Uiso 1 1 calc R
C67 C 0.5460(2) 0.5232(2) 0.38962(10) 0.0203(4) Uani 1 1 d .
H67A H 0.4645 0.5287 0.4132 0.024 Uiso 1 1 calc R
H67B H 0.6305 0.6114 0.4034 0.024 Uiso 1 1 calc R
C68 C 0.5712(2) 0.3994(2) 0.41604(10) 0.0187(4) Uani 1 1 d .
H68A H 0.6744 0.4260 0.4209 0.022 Uiso 1 1 calc R
H68B H 0.5339 0.3805 0.4639 0.022 Uiso 1 1 calc R
C71 C 0.1087(2) 0.4828(2) 0.03659(11) 0.0225(4) Uani 1 1 d .
H71 H 0.1830 0.4708 0.0617 0.027 Uiso 1 1 calc R
C72 C 0.0906(2) 0.6053(2) 0.04898(11) 0.0232(4) Uani 1 1 d .
H72 H 0.1528 0.6776 0.0824 0.028 Uiso 1 1 calc R
C73 C -0.0184(2) 0.6220(2) 0.01246(11) 0.0237(5) Uani 1 1 d .
H73 H -0.0313 0.7058 0.0211 0.028 Uiso 1 1 calc R
C46 C 0.2503(2) 0.0033(2) 0.02577(10) 0.0209(4) Uani 1 1 d .
H46A H 0.2852 -0.0675 0.0362 0.031 Uiso 1 1 calc R
H46B H 0.3157 0.0707 -0.0044 0.031 Uiso 1 1 calc R
H46C H 0.1563 -0.0427 0.0009 0.031 Uiso 1 1 calc R
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'
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
C66 Ir C65 39.30(7) . .
C66 Ir C62 93.81(7) . .
C65 Ir C62 78.51(7) . .
C66 Ir C61 78.70(7) . .
C65 Ir C61 87.23(7) . .
C62 Ir C61 36.07(7) . .
C66 Ir P2 107.93(5) . .
C65 Ir P2 146.76(5) . .
C62 Ir P2 117.38(5) . .
C61 Ir P2 91.10(5) . .
C66 Ir P1 145.82(5) . .
C65 Ir P1 108.79(5) . .
C62 Ir P1 88.65(5) . .
C61 Ir P1 119.15(5) . .
P2 Ir P1 100.971(16) . .
C66 Ir H 84.9(9) . .
C65 Ir H 86.5(9) . .
C62 Ir H 157.4(9) . .
C61 Ir H 160.7(9) . .
P2 Ir H 84.2(9) . .
P1 Ir H 80.1(9) . .
C22 C1 C12 110.35(14) . .
C22 C1 C31 111.91(15) . .
C12 C1 C31 114.50(15) . .
C22 C1 H1 106.5 . .
C12 C1 H1 106.5 . .
C31 C1 H1 106.5 . .
C11 P1 C41 103.27(8) . .
C11 P1 C42 96.37(8) . .
C41 P1 C42 99.75(8) . .
C11 P1 Ir 120.11(6) . .
C41 P1 Ir 114.31(6) . .
C42 P1 Ir 119.53(6) . .
C21 P2 C51 103.40(9) . .
C21 P2 C52 95.52(8) . .
C51 P2 C52 101.26(9) . .
C21 P2 Ir 115.18(6) . .
C51 P2 Ir 116.60(6) . .
C52 P2 Ir 121.45(6) . .
C16 C11 C12 117.07(16) . .
C16 C11 P1 119.34(14) . .
C12 C11 P1 123.42(14) . .
O3 C3 H3A 109.5 . .
O3 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
O3 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C32 O3 C3 118.74(17) . .
C13 C12 C11 119.07(17) . .
C13 C12 C1 118.73(16) . .
C11 C12 C1 122.19(16) . .
C14 C13 C12 122.34(18) . .
C14 C13 H13 118.8 . .
C12 C13 H13 118.8 . .
C15 C14 C13 119.07(17) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 C16 119.68(17) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C15 C16 C11 122.78(18) . .
C15 C16 H16 118.6 . .
C11 C16 H16 118.6 . .
C26 C21 C22 117.99(17) . .
C26 C21 P2 121.65(14) . .
C22 C21 P2 120.36(14) . .
C23 C22 C21 119.12(17) . .
C23 C22 C1 117.79(16) . .
C21 C22 C1 123.09(16) . .
C24 C23 C22 121.87(18) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C25 C24 C23 119.05(18) . .
C25 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
C24 C25 C26 120.07(18) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 C21 121.90(18) . .
C25 C26 H26 119.1 . .
C21 C26 H26 119.1 . .
C34 C33 C32 119.9(2) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
O3 C32 C33 123.80(18) . .
O3 C32 C31 115.16(17) . .
C33 C32 C31 121.03(19) . .
C36 C31 C32 117.36(17) . .
C36 C31 C1 122.78(17) . .
C32 C31 C1 119.74(17) . .
C34 C35 C36 119.7(2) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
C35 C34 C33 120.27(19) . .
C35 C34 H34 119.9 . .
C33 C34 H34 119.9 . .
C31 C36 C35 121.73(19) . .
C31 C36 H36 119.1 . .
C35 C36 H36 119.1 . .
C43 C41 C44 109.00(16) . .
C43 C41 P1 114.68(13) . .
C44 C41 P1 110.50(13) . .
C43 C41 H41 107.5 . .
C44 C41 H41 107.5 . .
P1 C41 H41 107.5 . .
C45 C42 C46 109.01(16) . .
C45 C42 P1 115.27(13) . .
C46 C42 P1 115.67(13) . .
C45 C42 H42 105.3 . .
C46 C42 H42 105.3 . .
P1 C42 H42 105.3 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C54 C51 C53 108.31(16) . .
C54 C51 P2 115.37(13) . .
C53 C51 P2 109.76(13) . .
C54 C51 H51 107.7 . .
C53 C51 H51 107.7 . .
P2 C51 H51 107.7 . .
C56 C52 C55 109.71(16) . .
C56 C52 P2 113.63(13) . .
C55 C52 P2 117.02(14) . .
C56 C52 H52 105.1 . .
C55 C52 H52 105.1 . .
P2 C52 H52 105.1 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C52 C55 H55A 109.5 . .
C52 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C52 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C52 C56 H56A 109.5 . .
C52 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C52 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C62 C61 C68 120.69(17) . .
C62 C61 Ir 71.94(10) . .
C68 C61 Ir 113.13(12) . .
C62 C61 H61 114.7 . .
C68 C61 H61 114.7 . .
Ir C61 H61 114.7 . .
C61 C62 C63 121.03(17) . .
C61 C62 Ir 71.99(10) . .
C63 C62 Ir 113.04(12) . .
C61 C62 H62 114.6 . .
C63 C62 H62 114.6 . .
Ir C62 H62 114.6 . .
C62 C63 C64 113.36(16) . .
C62 C63 H63A 108.9 . .
C64 C63 H63A 108.9 . .
C62 C63 H63B 108.9 . .
C64 C63 H63B 108.9 . .
H63A C63 H63B 107.7 . .
C65 C64 C63 113.43(16) . .
C65 C64 H64A 108.9 . .
C63 C64 H64A 108.9 . .
C65 C64 H64B 108.9 . .
C63 C64 H64B 108.9 . .
H64A C64 H64B 107.7 . .
C66 C65 C64 120.93(17) . .
C66 C65 Ir 69.90(10) . .
C64 C65 Ir 117.10(13) . .
C66 C65 H65 114.0 . .
C64 C65 H65 114.0 . .
Ir C65 H65 114.0 . .
C65 C66 C67 122.26(17) . .
C65 C66 Ir 70.80(10) . .
C67 C66 Ir 115.78(13) . .
C65 C66 H66 113.7 . .
C67 C66 H66 113.7 . .
Ir C66 H66 113.7 . .
C66 C67 C68 112.41(16) . .
C66 C67 H67A 109.1 . .
C68 C67 H67A 109.1 . .
C66 C67 H67B 109.1 . .
C68 C67 H67B 109.1 . .
H67A C67 H67B 107.9 . .
C61 C68 C67 113.37(15) . .
C61 C68 H68A 108.9 . .
C67 C68 H68A 108.9 . .
C61 C68 H68B 108.9 . .
C67 C68 H68B 108.9 . .
H68A C68 H68B 107.7 . .
C72 C71 C73 119.9(2) . 2_565
C72 C71 H71 120.0 . .
C73 C71 H71 120.0 2_565 .
C71 C72 C73 119.8(2) . .
C71 C72 H72 120.1 . .
C73 C72 H72 120.1 . .
C71 C73 C72 120.3(2) 2_565 .
C71 C73 H73 119.9 2_565 .
C72 C73 H73 119.9 . .
C42 C46 H46A 109.5 . .
C42 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C42 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir C66 2.1405(18) .
Ir C65 2.1525(18) .
Ir C62 2.2574(18) .
Ir C61 2.2581(18) .
Ir P2 2.3543(5) .
Ir P1 2.3732(5) .
Ir H 1.50(2) .
C1 C22 1.531(2) .
C1 C12 1.535(2) .
C1 C31 1.536(2) .
C1 H1 1.0000 .
P1 C11 1.8719(18) .
P1 C41 1.8781(19) .
P1 C42 1.8955(19) .
P2 C21 1.8554(19) .
P2 C51 1.8712(19) .
P2 C52 1.8889(19) .
C11 C16 1.403(3) .
C11 C12 1.423(3) .
C3 O3 1.423(2) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
O3 C32 1.363(2) .
C12 C13 1.395(3) .
C13 C14 1.386(3) .
C13 H13 0.9500 .
C14 C15 1.379(3) .
C14 H14 0.9500 .
C15 C16 1.387(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C26 1.400(3) .
C21 C22 1.412(3) .
C22 C23 1.397(3) .
C23 C24 1.387(3) .
C23 H23 0.9500 .
C24 C25 1.382(3) .
C24 H24 0.9500 .
C25 C26 1.385(3) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C33 C34 1.387(3) .
C33 C32 1.392(3) .
C33 H33 0.9500 .
C32 C31 1.410(3) .
C31 C36 1.392(3) .
C35 C34 1.377(3) .
C35 C36 1.397(3) .
C35 H35 0.9500 .
C34 H34 0.9500 .
C36 H36 0.9500 .
C41 C43 1.529(3) .
C41 C44 1.539(3) .
C41 H41 1.0000 .
C42 C45 1.525(3) .
C42 C46 1.532(3) .
C42 H42 1.0000 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C51 C54 1.535(3) .
C51 C53 1.535(3) .
C51 H51 1.0000 .
C52 C56 1.533(3) .
C52 C55 1.539(3) .
C52 H52 1.0000 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C61 C62 1.398(3) .
C61 C68 1.530(3) .
C61 H61 1.0000 .
C62 C63 1.513(3) .
C62 H62 1.0000 .
C63 C64 1.539(3) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.532(3) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.444(3) .
C65 H65 1.0000 .
C66 C67 1.517(3) .
C66 H66 1.0000 .
C67 C68 1.537(3) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C71 C72 1.384(3) .
C71 C73 1.384(3) 2_565
C71 H71 0.9500 .
C72 C73 1.386(3) .
C72 H72 0.9500 .
C73 C71 1.384(3) 2_565
C73 H73 0.9500 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
