# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_ic14937
_database_code_depnum_ccdc_archive 'CCDC 905261'
#TrackingRef '14563_web_deposit_cif_file_0_YunChi_1349788174.ic14937.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52.50 H37 Cl F4 Ir N2 O P Si'
_chemical_formula_weight         1074.55
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   14.2505(10)
_cell_length_b                   14.8900(11)
_cell_length_c                   21.0030(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.351(2)
_cell_angle_gamma                90.00
_cell_volume                     4253.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5112
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.24
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2132
_exptl_absorpt_coefficient_mu    3.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4155
_exptl_absorpt_correction_T_max  0.5557
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      150(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 SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32447
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9764
_reflns_number_gt                8716
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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^)+(0.0229P)^2^+4.2733P] 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         9764
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0647
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.499089(8) 0.935120(8) 0.279479(5) 0.01359(4) Uani 1 1 d . . .
P1 P 0.45732(6) 1.03457(5) 0.18498(4) 0.01500(16) Uani 1 1 d . . .
Si1 Si 0.71046(6) 1.01899(6) 0.26967(4) 0.01644(18) Uani 1 1 d . . .
N1 N 0.53109(19) 1.02973(17) 0.35431(12) 0.0162(5) Uani 1 1 d . . .
N2 N 0.45914(19) 0.82889(16) 0.21580(12) 0.0157(5) Uani 1 1 d . . .
O1 O 0.64048(16) 0.93448(14) 0.26494(11) 0.0186(5) Uani 1 1 d . . .
C1 C 0.5608(2) 0.8547(2) 0.35955(15) 0.0170(6) Uani 1 1 d . . .
C2 C 0.5794(2) 0.7634(2) 0.35798(16) 0.0216(7) Uani 1 1 d . . .
H2 H 0.5566 0.7307 0.3174 0.026 Uiso 1 1 calc R . .
C3 C 0.6314(3) 0.7207(2) 0.41592(17) 0.0257(8) Uani 1 1 d . . .
C4 C 0.6640(3) 0.7633(2) 0.47652(17) 0.0279(8) Uani 1 1 d . . .
H4 H 0.6981 0.7319 0.5160 0.033 Uiso 1 1 calc R . .
C5 C 0.6447(2) 0.8539(2) 0.47708(16) 0.0238(7) Uani 1 1 d . . .
C6 C 0.5944(2) 0.9017(2) 0.42012(15) 0.0183(6) Uani 1 1 d . . .
C7 C 0.5739(2) 0.9984(2) 0.41740(15) 0.0180(6) Uani 1 1 d . . .
C8 C 0.5900(3) 1.0562(2) 0.47215(17) 0.0255(7) Uani 1 1 d . . .
H8 H 0.6208 1.0342 0.5159 0.031 Uiso 1 1 calc R . .
C9 C 0.5617(3) 1.1448(2) 0.46305(17) 0.0259(8) Uani 1 1 d . . .
H9 H 0.5720 1.1840 0.5002 0.031 Uiso 1 1 calc R . .
C10 C 0.5180(2) 1.1759(2) 0.39913(17) 0.0235(7) Uani 1 1 d . . .
H10 H 0.4974 1.2367 0.3917 0.028 Uiso 1 1 calc R . .
C11 C 0.5048(2) 1.1175(2) 0.34631(16) 0.0196(7) Uani 1 1 d . . .
H11 H 0.4761 1.1396 0.3024 0.023 Uiso 1 1 calc R . .
C12 C 0.3658(2) 0.9114(2) 0.28834(14) 0.0160(6) Uani 1 1 d . . .
C13 C 0.3211(2) 0.9510(2) 0.33305(16) 0.0200(7) Uani 1 1 d . . .
H13 H 0.3549 0.9961 0.3633 0.024 Uiso 1 1 calc R . .
C14 C 0.2292(3) 0.9245(2) 0.33282(17) 0.0238(7) Uani 1 1 d . . .
C15 C 0.1748(2) 0.8608(2) 0.29023(18) 0.0259(8) Uani 1 1 d . . .
H15 H 0.1106 0.8445 0.2907 0.031 Uiso 1 1 calc R . .
C16 C 0.2184(3) 0.8222(2) 0.24719(17) 0.0241(7) Uani 1 1 d . . .
C17 C 0.3125(2) 0.8429(2) 0.24518(15) 0.0184(6) Uani 1 1 d . . .
C18 C 0.3659(2) 0.7968(2) 0.20535(15) 0.0185(6) Uani 1 1 d . . .
C19 C 0.3339(3) 0.7242(2) 0.16204(16) 0.0246(7) Uani 1 1 d . . .
H19 H 0.2692 0.7015 0.1543 0.029 Uiso 1 1 calc R . .
C20 C 0.3958(3) 0.6854(2) 0.13056(17) 0.0270(8) Uani 1 1 d . . .
H20 H 0.3738 0.6362 0.1011 0.032 Uiso 1 1 calc R . .
C21 C 0.4904(3) 0.7185(2) 0.14208(16) 0.0227(7) Uani 1 1 d . . .
H21 H 0.5339 0.6927 0.1207 0.027 Uiso 1 1 calc R . .
C22 C 0.5199(2) 0.7902(2) 0.18555(15) 0.0197(7) Uani 1 1 d . . .
H22 H 0.5849 0.8128 0.1943 0.024 Uiso 1 1 calc R . .
C23 C 0.5430(2) 1.1295(2) 0.19073(15) 0.0178(6) Uani 1 1 d . . .
C24 C 0.6451(2) 1.1185(2) 0.21939(15) 0.0180(6) Uani 1 1 d . . .
C25 C 0.7060(2) 1.1899(2) 0.21329(16) 0.0224(7) Uani 1 1 d . . .
H25 H 0.7753 1.1822 0.2299 0.027 Uiso 1 1 calc R . .
C26 C 0.6699(3) 1.2712(2) 0.18414(17) 0.0258(7) Uani 1 1 d . . .
H26 H 0.7135 1.3180 0.1809 0.031 Uiso 1 1 calc R . .
C27 C 0.5692(3) 1.2831(2) 0.15981(17) 0.0256(7) Uani 1 1 d . . .
H27 H 0.5430 1.3392 0.1413 0.031 Uiso 1 1 calc R . .
C28 C 0.5067(3) 1.2129(2) 0.16252(16) 0.0210(7) Uani 1 1 d . . .
H28 H 0.4377 1.2212 0.1449 0.025 Uiso 1 1 calc R . .
C29 C 0.4673(2) 0.9736(2) 0.11150(15) 0.0180(6) Uani 1 1 d . . .
C30 C 0.3875(3) 0.9248(2) 0.07170(16) 0.0216(7) Uani 1 1 d . . .
H30 H 0.3255 0.9282 0.0798 0.026 Uiso 1 1 calc R . .
C31 C 0.3988(3) 0.8713(2) 0.02028(16) 0.0268(8) Uani 1 1 d . . .
H31 H 0.3438 0.8394 -0.0073 0.032 Uiso 1 1 calc R . .
C32 C 0.4889(3) 0.8640(2) 0.00888(17) 0.0268(8) Uani 1 1 d . . .
H32 H 0.4965 0.8264 -0.0258 0.032 Uiso 1 1 calc R . .
C33 C 0.5681(3) 0.9120(2) 0.04837(17) 0.0248(7) Uani 1 1 d . . .
H33 H 0.6305 0.9069 0.0409 0.030 Uiso 1 1 calc R . .
C34 C 0.5571(2) 0.9674(2) 0.09865(15) 0.0194(7) Uani 1 1 d . . .
H34 H 0.6115 1.0015 0.1246 0.023 Uiso 1 1 calc R . .
C35 C 0.3348(2) 1.0855(2) 0.15388(15) 0.0173(6) Uani 1 1 d . . .
C36 C 0.2772(2) 1.0949(2) 0.19629(16) 0.0206(7) Uani 1 1 d . . .
H36 H 0.3004 1.0733 0.2408 0.025 Uiso 1 1 calc R . .
C37 C 0.1855(3) 1.1359(2) 0.17377(18) 0.0261(7) Uani 1 1 d . . .
H37 H 0.1464 1.1419 0.2031 0.031 Uiso 1 1 calc R . .
C38 C 0.1507(3) 1.1680(3) 0.10962(18) 0.0305(8) Uani 1 1 d . . .
H38 H 0.0886 1.1971 0.0950 0.037 Uiso 1 1 calc R . .
C39 C 0.2071(3) 1.1575(3) 0.06647(18) 0.0330(9) Uani 1 1 d . . .
H39 H 0.1830 1.1781 0.0217 0.040 Uiso 1 1 calc R . .
C40 C 0.2983(3) 1.1169(2) 0.08865(17) 0.0269(8) Uani 1 1 d . . .
H40 H 0.3368 1.1104 0.0590 0.032 Uiso 1 1 calc R . .
C41 C 0.7674(2) 1.0630(2) 0.35717(16) 0.0208(7) Uani 1 1 d . . .
C42 C 0.7595(3) 1.1524(2) 0.37688(18) 0.0265(8) Uani 1 1 d . . .
H42 H 0.7235 1.1944 0.3448 0.032 Uiso 1 1 calc R . .
C43 C 0.8027(3) 1.1805(3) 0.44152(19) 0.0362(9) Uani 1 1 d . . .
H43 H 0.7964 1.2414 0.4533 0.043 Uiso 1 1 calc R . .
C44 C 0.8548(3) 1.1213(3) 0.48900(19) 0.0415(10) Uani 1 1 d . . .
H44 H 0.8847 1.1410 0.5335 0.050 Uiso 1 1 calc R . .
C45 C 0.8637(3) 1.0330(3) 0.47187(19) 0.0411(10) Uani 1 1 d . . .
H45 H 0.8994 0.9917 0.5047 0.049 Uiso 1 1 calc R . .
C46 C 0.8205(3) 1.0043(3) 0.40681(18) 0.0341(9) Uani 1 1 d . . .
H46 H 0.8271 0.9432 0.3958 0.041 Uiso 1 1 calc R . .
C47 C 0.8141(2) 0.9866(2) 0.23647(16) 0.0194(7) Uani 1 1 d . . .
C48 C 0.8017(3) 0.9199(2) 0.18766(18) 0.0276(8) Uani 1 1 d . . .
H48 H 0.7406 0.8893 0.1725 0.033 Uiso 1 1 calc R . .
C49 C 0.8766(3) 0.8974(3) 0.1610(2) 0.0405(10) Uani 1 1 d . . .
H49 H 0.8665 0.8518 0.1280 0.049 Uiso 1 1 calc R . .
C50 C 0.9655(3) 0.9410(3) 0.1822(2) 0.0428(11) Uani 1 1 d . . .
H50 H 1.0164 0.9266 0.1632 0.051 Uiso 1 1 calc R . .
C51 C 0.9806(3) 1.0061(3) 0.2312(2) 0.0402(10) Uani 1 1 d . . .
H51 H 1.0423 1.0356 0.2466 0.048 Uiso 1 1 calc R . .
C52 C 0.9061(3) 1.0280(2) 0.25776(19) 0.0286(8) Uani 1 1 d . . .
H52 H 0.9177 1.0727 0.2915 0.034 Uiso 1 1 calc R . .
F1 F 0.65198(17) 0.63224(14) 0.41373(11) 0.0377(5) Uani 1 1 d . . .
F2 F 0.67855(16) 0.89609(15) 0.53716(10) 0.0351(5) Uani 1 1 d . . .
F3 F 0.18779(16) 0.96432(15) 0.37638(11) 0.0357(5) Uani 1 1 d . . .
F4 F 0.16400(15) 0.75979(14) 0.20398(11) 0.0348(5) Uani 1 1 d . . .
C53 C 0.4601(7) 0.4875(7) 0.5240(5) 0.065(3) Uani 0.50 1 d P . .
H53A H 0.4756 0.4520 0.5640 0.078 Uiso 0.50 1 d PR . .
H53B H 0.3984 0.5167 0.5196 0.078 Uiso 0.50 1 d PR . .
Cl1 Cl 0.44461(19) 0.42334(13) 0.46422(11) 0.1120(7) 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
Ir 0.01333(7) 0.01456(6) 0.01260(6) -0.00001(4) 0.00346(4) -0.00121(5)
P1 0.0145(4) 0.0168(4) 0.0140(4) 0.0005(3) 0.0046(3) 0.0009(3)
Si1 0.0140(4) 0.0159(4) 0.0194(4) -0.0003(3) 0.0048(3) -0.0006(3)
N1 0.0141(13) 0.0199(13) 0.0143(12) -0.0015(10) 0.0039(10) -0.0013(10)
N2 0.0172(13) 0.0153(12) 0.0129(12) 0.0014(10) 0.0022(10) -0.0015(10)
O1 0.0174(11) 0.0184(11) 0.0215(11) 0.0009(9) 0.0083(9) 0.0005(9)
C1 0.0117(15) 0.0220(16) 0.0177(15) 0.0018(12) 0.0052(12) -0.0047(12)
C2 0.0219(18) 0.0225(16) 0.0194(16) 0.0003(13) 0.0048(14) -0.0026(13)
C3 0.030(2) 0.0194(16) 0.0281(18) 0.0046(14) 0.0085(15) 0.0068(14)
C4 0.028(2) 0.0310(19) 0.0223(17) 0.0082(15) 0.0032(15) 0.0060(15)
C5 0.0223(18) 0.0322(19) 0.0145(15) -0.0006(14) 0.0018(13) 0.0000(14)
C6 0.0154(16) 0.0213(16) 0.0176(15) 0.0014(13) 0.0039(12) -0.0010(13)
C7 0.0163(16) 0.0216(16) 0.0168(15) 0.0001(12) 0.0059(13) -0.0011(13)
C8 0.0270(19) 0.0300(18) 0.0182(16) -0.0009(14) 0.0050(14) -0.0029(15)
C9 0.030(2) 0.0275(18) 0.0213(17) -0.0088(14) 0.0102(15) -0.0068(15)
C10 0.0234(18) 0.0196(16) 0.0283(18) -0.0037(14) 0.0086(15) -0.0022(13)
C11 0.0186(16) 0.0206(16) 0.0182(16) -0.0004(13) 0.0035(13) -0.0006(13)
C12 0.0170(16) 0.0193(15) 0.0121(14) 0.0048(11) 0.0049(12) 0.0029(12)
C13 0.0205(17) 0.0222(16) 0.0179(15) -0.0004(13) 0.0067(13) -0.0014(13)
C14 0.0219(18) 0.0294(18) 0.0230(17) 0.0046(14) 0.0114(14) 0.0020(14)
C15 0.0166(17) 0.0286(18) 0.0342(19) 0.0069(15) 0.0104(15) -0.0024(14)
C16 0.0211(17) 0.0218(17) 0.0262(17) 0.0001(14) 0.0020(14) -0.0072(14)
C17 0.0170(16) 0.0185(15) 0.0179(15) 0.0025(12) 0.0027(13) -0.0025(12)
C18 0.0196(16) 0.0188(15) 0.0160(15) 0.0040(12) 0.0035(12) -0.0011(13)
C19 0.0233(18) 0.0239(17) 0.0235(17) -0.0033(14) 0.0025(14) -0.0074(14)
C20 0.036(2) 0.0196(17) 0.0221(17) -0.0044(14) 0.0037(15) -0.0027(15)
C21 0.0288(19) 0.0195(16) 0.0193(16) -0.0028(13) 0.0064(14) 0.0028(14)
C22 0.0217(17) 0.0188(16) 0.0185(15) 0.0065(12) 0.0059(13) 0.0027(13)
C23 0.0209(17) 0.0159(15) 0.0183(15) -0.0019(12) 0.0085(13) -0.0026(12)
C24 0.0213(17) 0.0163(15) 0.0174(15) -0.0020(12) 0.0072(13) -0.0001(12)
C25 0.0219(17) 0.0217(16) 0.0254(17) -0.0019(14) 0.0096(14) -0.0033(14)
C26 0.0290(19) 0.0184(16) 0.0319(19) 0.0001(14) 0.0119(16) -0.0057(14)
C27 0.033(2) 0.0166(16) 0.0274(18) 0.0034(13) 0.0089(15) 0.0031(14)
C28 0.0217(17) 0.0194(16) 0.0218(16) 0.0013(13) 0.0064(13) 0.0039(13)
C29 0.0218(17) 0.0175(15) 0.0159(15) 0.0029(12) 0.0075(13) 0.0019(13)
C30 0.0216(17) 0.0254(17) 0.0178(15) 0.0023(13) 0.0058(13) 0.0006(13)
C31 0.033(2) 0.0243(17) 0.0202(17) -0.0011(14) 0.0043(15) -0.0062(15)
C32 0.041(2) 0.0221(17) 0.0195(16) -0.0003(14) 0.0130(16) 0.0030(15)
C33 0.0273(19) 0.0270(18) 0.0223(17) 0.0022(14) 0.0111(15) 0.0068(14)
C34 0.0187(16) 0.0231(16) 0.0164(15) 0.0051(13) 0.0051(13) 0.0028(13)
C35 0.0136(15) 0.0183(15) 0.0186(15) 0.0021(12) 0.0025(12) -0.0002(12)
C36 0.0211(17) 0.0230(16) 0.0207(16) 0.0024(13) 0.0107(14) 0.0005(13)
C37 0.0221(18) 0.0281(18) 0.0311(19) 0.0031(15) 0.0126(15) 0.0020(14)
C38 0.0184(18) 0.037(2) 0.036(2) 0.0058(16) 0.0069(15) 0.0111(15)
C39 0.028(2) 0.046(2) 0.0231(18) 0.0107(16) 0.0045(15) 0.0141(17)
C40 0.0248(19) 0.036(2) 0.0227(17) 0.0037(15) 0.0108(15) 0.0051(15)
C41 0.0141(16) 0.0261(17) 0.0225(16) -0.0041(14) 0.0057(13) -0.0035(13)
C42 0.0243(19) 0.0254(18) 0.0322(19) -0.0042(15) 0.0120(15) -0.0058(14)
C43 0.040(2) 0.038(2) 0.036(2) -0.0173(18) 0.0188(18) -0.0139(18)
C44 0.036(2) 0.062(3) 0.024(2) -0.0137(19) 0.0056(17) -0.014(2)
C45 0.037(2) 0.056(3) 0.0239(19) 0.0028(18) -0.0009(17) 0.006(2)
C46 0.037(2) 0.032(2) 0.029(2) -0.0002(16) 0.0047(17) 0.0045(17)
C47 0.0162(16) 0.0198(16) 0.0233(16) 0.0073(13) 0.0077(13) 0.0042(13)
C48 0.0253(19) 0.0289(19) 0.0265(18) -0.0014(15) 0.0046(15) 0.0034(15)
C49 0.035(2) 0.058(3) 0.030(2) -0.0065(19) 0.0101(18) 0.020(2)
C50 0.029(2) 0.070(3) 0.036(2) 0.011(2) 0.0199(18) 0.019(2)
C51 0.022(2) 0.044(2) 0.057(3) 0.013(2) 0.0158(19) 0.0016(17)
C52 0.0216(19) 0.0250(18) 0.041(2) 0.0031(16) 0.0113(16) 0.0002(14)
F1 0.0507(14) 0.0243(11) 0.0330(12) 0.0052(9) 0.0048(11) 0.0116(10)
F2 0.0430(13) 0.0364(12) 0.0176(10) -0.0019(9) -0.0038(9) 0.0066(10)
F3 0.0284(12) 0.0493(13) 0.0376(12) -0.0057(10) 0.0225(10) -0.0023(10)
F4 0.0226(11) 0.0346(12) 0.0450(13) -0.0088(10) 0.0067(10) -0.0125(9)
C53 0.046(6) 0.076(7) 0.082(8) 0.052(6) 0.035(6) 0.012(5)
Cl1 0.167(2) 0.0962(14) 0.1052(14) 0.0083(11) 0.0893(15) -0.0158(13)
_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
Ir C12 1.995(3) . ?
Ir C1 2.038(3) . ?
Ir N2 2.040(2) . ?
Ir N1 2.058(2) . ?
Ir O1 2.126(2) . ?
Ir P1 2.4045(8) . ?
P1 C29 1.832(3) . ?
P1 C35 1.836(3) . ?
P1 C23 1.848(3) . ?
Si1 O1 1.590(2) . ?
Si1 C47 1.875(3) . ?
Si1 C41 1.891(3) . ?
Si1 C24 1.895(3) . ?
N1 C11 1.356(4) . ?
N1 C7 1.365(4) . ?
N2 C22 1.346(4) . ?
N2 C18 1.367(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.405(4) . ?
C2 C3 1.377(4) . ?
C3 F1 1.353(4) . ?
C3 C4 1.373(5) . ?
C4 C5 1.377(5) . ?
C5 F2 1.363(4) . ?
C5 C6 1.393(4) . ?
C6 C7 1.467(4) . ?
C7 C8 1.399(4) . ?
C8 C9 1.376(5) . ?
C9 C10 1.381(5) . ?
C10 C11 1.378(4) . ?
C12 C13 1.411(4) . ?
C12 C17 1.423(4) . ?
C13 C14 1.367(5) . ?
C14 F3 1.363(4) . ?
C14 C15 1.374(5) . ?
C15 C16 1.367(5) . ?
C16 F4 1.367(4) . ?
C16 C17 1.388(5) . ?
C17 C18 1.460(4) . ?
C18 C19 1.399(4) . ?
C19 C20 1.377(5) . ?
C20 C21 1.387(5) . ?
C21 C22 1.386(4) . ?
C23 C28 1.406(4) . ?
C23 C24 1.409(4) . ?
C24 C25 1.403(4) . ?
C25 C26 1.384(5) . ?
C26 C27 1.384(5) . ?
C27 C28 1.386(5) . ?
C29 C34 1.387(4) . ?
C29 C30 1.398(4) . ?
C30 C31 1.389(5) . ?
C31 C32 1.379(5) . ?
C32 C33 1.384(5) . ?
C33 C34 1.386(5) . ?
C35 C36 1.386(4) . ?
C35 C40 1.393(4) . ?
C36 C37 1.391(5) . ?
C37 C38 1.375(5) . ?
C38 C39 1.388(5) . ?
C39 C40 1.383(5) . ?
C41 C46 1.397(5) . ?
C41 C42 1.409(5) . ?
C42 C43 1.378(5) . ?
C43 C44 1.372(6) . ?
C44 C45 1.379(6) . ?
C45 C46 1.388(5) . ?
C47 C52 1.397(5) . ?
C47 C48 1.400(5) . ?
C48 C49 1.386(5) . ?
C49 C50 1.374(6) . ?
C50 C51 1.383(6) . ?
C51 C52 1.376(5) . ?
C53 Cl1 1.540(12) . ?
C53 C53 1.770(18) 3_666 ?
C53 Cl1 1.863(10) 3_666 ?
Cl1 C53 1.863(10) 3_666 ?
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
C12 Ir C1 90.41(12) . . ?
C12 Ir N2 80.58(12) . . ?
C1 Ir N2 93.02(11) . . ?
C12 Ir N1 92.89(11) . . ?
C1 Ir N1 80.17(11) . . ?
N2 Ir N1 170.58(10) . . ?
C12 Ir O1 169.20(11) . . ?
C1 Ir O1 85.52(10) . . ?
N2 Ir O1 89.63(9) . . ?
N1 Ir O1 96.26(9) . . ?
C12 Ir P1 100.25(8) . . ?
C1 Ir P1 169.33(9) . . ?
N2 Ir P1 89.11(7) . . ?
N1 Ir P1 98.78(7) . . ?
O1 Ir P1 84.04(6) . . ?
C29 P1 C35 102.11(14) . . ?
C29 P1 C23 102.58(14) . . ?
C35 P1 C23 104.30(14) . . ?
C29 P1 Ir 109.14(10) . . ?
C35 P1 Ir 121.55(10) . . ?
C23 P1 Ir 114.90(10) . . ?
O1 Si1 C47 108.78(13) . . ?
O1 Si1 C41 114.48(14) . . ?
C47 Si1 C41 107.05(15) . . ?
O1 Si1 C24 112.89(13) . . ?
C47 Si1 C24 107.74(14) . . ?
C41 Si1 C24 105.55(14) . . ?
C11 N1 C7 118.4(3) . . ?
C11 N1 Ir 125.1(2) . . ?
C7 N1 Ir 116.1(2) . . ?
C22 N2 C18 120.4(3) . . ?
C22 N2 Ir 123.2(2) . . ?
C18 N2 Ir 116.4(2) . . ?
Si1 O1 Ir 126.23(12) . . ?
C2 C1 C6 119.6(3) . . ?
C2 C1 Ir 126.5(2) . . ?
C6 C1 Ir 113.6(2) . . ?
C3 C2 C1 119.2(3) . . ?
F1 C3 C4 117.6(3) . . ?
F1 C3 C2 118.9(3) . . ?
C4 C3 C2 123.4(3) . . ?
C3 C4 C5 116.5(3) . . ?
F2 C5 C4 116.3(3) . . ?
F2 C5 C6 120.6(3) . . ?
C4 C5 C6 123.1(3) . . ?
C5 C6 C1 118.1(3) . . ?
C5 C6 C7 125.5(3) . . ?
C1 C6 C7 116.3(3) . . ?
N1 C7 C8 120.3(3) . . ?
N1 C7 C6 113.5(3) . . ?
C8 C7 C6 126.1(3) . . ?
C9 C8 C7 120.4(3) . . ?
C8 C9 C10 119.0(3) . . ?
C11 C10 C9 119.0(3) . . ?
N1 C11 C10 122.9(3) . . ?
C13 C12 C17 117.5(3) . . ?
C13 C12 Ir 128.2(2) . . ?
C17 C12 Ir 114.2(2) . . ?
C14 C13 C12 119.9(3) . . ?
F3 C14 C13 118.6(3) . . ?
F3 C14 C15 117.7(3) . . ?
C13 C14 C15 123.7(3) . . ?
C16 C15 C14 116.2(3) . . ?
C15 C16 F4 116.4(3) . . ?
C15 C16 C17 124.0(3) . . ?
F4 C16 C17 119.5(3) . . ?
C16 C17 C12 118.5(3) . . ?
C16 C17 C18 125.8(3) . . ?
C12 C17 C18 115.6(3) . . ?
N2 C18 C19 119.2(3) . . ?
N2 C18 C17 113.0(3) . . ?
C19 C18 C17 127.8(3) . . ?
C20 C19 C18 120.4(3) . . ?
C19 C20 C21 119.7(3) . . ?
C22 C21 C20 118.5(3) . . ?
N2 C22 C21 121.9(3) . . ?
C28 C23 C24 119.1(3) . . ?
C28 C23 P1 119.7(2) . . ?
C24 C23 P1 121.1(2) . . ?
C25 C24 C23 117.5(3) . . ?
C25 C24 Si1 115.4(2) . . ?
C23 C24 Si1 127.1(2) . . ?
C26 C25 C24 123.0(3) . . ?
C27 C26 C25 118.9(3) . . ?
C26 C27 C28 119.8(3) . . ?
C27 C28 C23 121.6(3) . . ?
C34 C29 C30 118.9(3) . . ?
C34 C29 P1 120.3(2) . . ?
C30 C29 P1 120.5(2) . . ?
C31 C30 C29 120.0(3) . . ?
C32 C31 C30 120.6(3) . . ?
C31 C32 C33 119.4(3) . . ?
C32 C33 C34 120.4(3) . . ?
C33 C34 C29 120.6(3) . . ?
C36 C35 C40 118.7(3) . . ?
C36 C35 P1 119.7(2) . . ?
C40 C35 P1 121.6(3) . . ?
C35 C36 C37 120.1(3) . . ?
C38 C37 C36 120.9(3) . . ?
C37 C38 C39 119.4(3) . . ?
C40 C39 C38 119.9(3) . . ?
C39 C40 C35 121.0(3) . . ?
C46 C41 C42 116.4(3) . . ?
C46 C41 Si1 119.2(3) . . ?
C42 C41 Si1 124.3(3) . . ?
C43 C42 C41 121.7(4) . . ?
C44 C43 C42 120.4(4) . . ?
C43 C44 C45 119.7(4) . . ?
C44 C45 C46 120.1(4) . . ?
C45 C46 C41 121.6(4) . . ?
C52 C47 C48 116.7(3) . . ?
C52 C47 Si1 122.4(3) . . ?
C48 C47 Si1 120.9(3) . . ?
C49 C48 C47 121.5(4) . . ?
C50 C49 C48 120.2(4) . . ?
C49 C50 C51 119.7(4) . . ?
C52 C51 C50 120.1(4) . . ?
C51 C52 C47 121.9(4) . . ?
Cl1 C53 C53 68.1(8) . 3_666 ?
Cl1 C53 Cl1 118.2(6) . 3_666 ?
C53 C53 Cl1 50.1(6) 3_666 3_666 ?
C53 Cl1 C53 61.8(6) . 3_666 ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.105