# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Kapil S. Lokare'
_publ_contact_author_email       klokare@scripps.edu

_publ_section_title              
;
Iridium complexes bearing PNP ligand, favoring facile C(sp3)-H bond cleavage
;
loop_
_publ_author_name
'Kapil S. Lokare'
'Robert J. Nielsen'
'Muhammed Yousufuddin'
'William A. Goddard III'
'Roy A. Periana'
;
Yours
;
sincerely,
Jane
Orchard
Dalton
Transactions
Editorial
Office
;
o.dalton@rsc
;

# Attachment '- IridiumStructuresRev.cif'

# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

#TrackingRef '- IridiumStructuresRev.cif'

# Attachment 'structures.cif'

data_perianam
_database_code_depnum_ccdc_archive 'CCDC 820458'
#TrackingRef '- IridiumStructuresRev.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23.50 H44 Cl4 Ir N P2'
_chemical_formula_weight         736.54

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2633(14)
_cell_length_b                   14.7326(16)
_cell_length_c                   17.4332(18)
_cell_angle_alpha                106.729(2)
_cell_angle_beta                 95.934(2)
_cell_angle_gamma                112.653(2)
_cell_volume                     2920.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8721
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1468
_exptl_absorpt_coefficient_mu    5.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19155
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         28.34
_reflns_number_total             13373
_reflns_number_gt                11234
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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.

ISOR restraint was applied to Cl7 from solvent to address non-positive
definite error
;

_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^)+(0.0781P)^2^+3.6085P] 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         13373
_refine_ls_number_parameters     592
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1283
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.640283(17) 0.340679(16) 0.343131(13) 0.01391(7) Uani 1 1 d . . .
Cl1 Cl 0.47571(11) 0.36727(12) 0.34589(9) 0.0202(3) Uani 1 1 d . . .
Cl2 Cl 0.53203(12) 0.15526(11) 0.28543(9) 0.0209(3) Uani 1 1 d . . .
Cl3 Cl 0.81004(12) 0.32239(12) 0.34489(9) 0.0194(3) Uani 1 1 d . . .
P1 P 0.65704(12) 0.36342(11) 0.48685(9) 0.0153(3) Uani 1 1 d . . .
P2 P 0.64939(13) 0.36783(12) 0.21554(9) 0.0170(3) Uani 1 1 d . . .
N1 N 0.7307(4) 0.5014(4) 0.3898(3) 0.0158(9) Uani 1 1 d . . .
C1 C 0.7945(5) 0.3925(5) 0.5573(4) 0.0193(12) Uani 1 1 d . . .
C2 C 0.8883(5) 0.4879(5) 0.5490(4) 0.0225(13) Uani 1 1 d . . .
H2A H 0.8759 0.5506 0.5723 0.034 Uiso 1 1 calc R . .
H2B H 0.8875 0.4750 0.4905 0.034 Uiso 1 1 calc R . .
H2C H 0.9613 0.4990 0.5788 0.034 Uiso 1 1 calc R . .
C3 C 0.7937(6) 0.4228(5) 0.6481(4) 0.0234(13) Uani 1 1 d . . .
H3A H 0.7445 0.3605 0.6586 0.035 Uiso 1 1 calc R . .
H3B H 0.7656 0.4765 0.6628 0.035 Uiso 1 1 calc R . .
H3C H 0.8703 0.4508 0.6816 0.035 Uiso 1 1 calc R . .
C4 C 0.8256(5) 0.3002(5) 0.5327(4) 0.0226(13) Uani 1 1 d . . .
H4A H 0.8978 0.3191 0.5689 0.034 Uiso 1 1 calc R . .
H4B H 0.8319 0.2838 0.4753 0.034 Uiso 1 1 calc R . .
H4C H 0.7670 0.2385 0.5381 0.034 Uiso 1 1 calc R . .
C5 C 0.5367(5) 0.2818(5) 0.5233(4) 0.0208(12) Uani 1 1 d . . .
C6 C 0.5561(6) 0.1894(5) 0.5332(4) 0.0250(13) Uani 1 1 d . . .
H6A H 0.4917 0.1441 0.5487 0.038 Uiso 1 1 calc R . .
H6B H 0.6248 0.2164 0.5763 0.038 Uiso 1 1 calc R . .
H6C H 0.5642 0.1486 0.4808 0.038 Uiso 1 1 calc R . .
C7 C 0.5223(5) 0.3479(5) 0.6039(4) 0.0245(13) Uani 1 1 d . . .
H7A H 0.4572 0.3036 0.6194 0.037 Uiso 1 1 calc R . .
H7B H 0.5102 0.4064 0.5957 0.037 Uiso 1 1 calc R . .
H7C H 0.5902 0.3759 0.6480 0.037 Uiso 1 1 calc R . .
C8 C 0.4237(6) 0.2319(6) 0.4591(4) 0.0315(15) Uani 1 1 d . . .
H8A H 0.4287 0.1874 0.4071 0.047 Uiso 1 1 calc R . .
H8B H 0.4068 0.2877 0.4498 0.047 Uiso 1 1 calc R . .
H8C H 0.3637 0.1890 0.4795 0.047 Uiso 1 1 calc R . .
C9 C 0.6615(5) 0.4970(4) 0.5149(3) 0.0166(11) Uani 1 1 d . . .
H9A H 0.5839 0.4906 0.5034 0.020 Uiso 1 1 calc R . .
H9B H 0.6958 0.5363 0.5747 0.020 Uiso 1 1 calc R . .
C10 C 0.7294(5) 0.5570(5) 0.4661(4) 0.0181(11) Uani 1 1 d . . .
C11 C 0.7862(5) 0.6647(5) 0.4977(4) 0.0225(13) Uani 1 1 d . . .
H11 H 0.7830 0.7031 0.5507 0.027 Uiso 1 1 calc R . .
C12 C 0.8485(5) 0.7172(5) 0.4518(4) 0.0216(12) Uani 1 1 d . . .
H12 H 0.8895 0.7917 0.4733 0.026 Uiso 1 1 calc R . .
C13 C 0.8500(5) 0.6594(5) 0.3741(4) 0.0224(13) Uani 1 1 d . . .
H13 H 0.8913 0.6941 0.3414 0.027 Uiso 1 1 calc R . .
C14 C 0.7902(5) 0.5494(5) 0.3439(4) 0.0176(11) Uani 1 1 d . . .
C15 C 0.7862(5) 0.4850(4) 0.2582(3) 0.0183(11) Uani 1 1 d . . .
H15A H 0.8480 0.4631 0.2600 0.022 Uiso 1 1 calc R . .
H15B H 0.7962 0.5278 0.2225 0.022 Uiso 1 1 calc R . .
C16 C 0.6666(5) 0.2725(5) 0.1244(3) 0.0216(13) Uani 1 1 d . . .
C17 C 0.7214(6) 0.2071(5) 0.1530(4) 0.0279(14) Uani 1 1 d . . .
H17A H 0.6756 0.1698 0.1846 0.042 Uiso 1 1 calc R . .
H17B H 0.7974 0.2546 0.1878 0.042 Uiso 1 1 calc R . .
H17C H 0.7255 0.1560 0.1045 0.042 Uiso 1 1 calc R . .
C18 C 0.7432(6) 0.3315(6) 0.0761(4) 0.0303(15) Uani 1 1 d . . .
H18A H 0.7508 0.2804 0.0295 0.045 Uiso 1 1 calc R . .
H18B H 0.8177 0.3802 0.1129 0.045 Uiso 1 1 calc R . .
H18C H 0.7095 0.3711 0.0554 0.045 Uiso 1 1 calc R . .
C19 C 0.5504(6) 0.1911(5) 0.0690(4) 0.0280(14) Uani 1 1 d . . .
H19A H 0.5156 0.2255 0.0422 0.042 Uiso 1 1 calc R . .
H19B H 0.5026 0.1600 0.1026 0.042 Uiso 1 1 calc R . .
H19C H 0.5587 0.1357 0.0268 0.042 Uiso 1 1 calc R . .
C20 C 0.5516(5) 0.4170(5) 0.1734(4) 0.0191(12) Uani 1 1 d . . .
C21 C 0.5686(5) 0.5207(5) 0.2405(4) 0.0231(13) Uani 1 1 d . . .
H21A H 0.6438 0.5758 0.2479 0.035 Uiso 1 1 calc R . .
H21B H 0.5611 0.5093 0.2927 0.035 Uiso 1 1 calc R . .
H21C H 0.5115 0.5424 0.2232 0.035 Uiso 1 1 calc R . .
C22 C 0.5766(6) 0.4460(5) 0.0981(4) 0.0254(14) Uani 1 1 d . . .
H22A H 0.5286 0.4782 0.0837 0.038 Uiso 1 1 calc R . .
H22B H 0.5613 0.3824 0.0515 0.038 Uiso 1 1 calc R . .
H22C H 0.6559 0.4961 0.1106 0.038 Uiso 1 1 calc R . .
C23 C 0.4280(5) 0.3346(5) 0.1517(4) 0.0226(13) Uani 1 1 d . . .
H23A H 0.3816 0.3696 0.1729 0.034 Uiso 1 1 calc R . .
H23B H 0.4230 0.2820 0.1769 0.034 Uiso 1 1 calc R . .
H23C H 0.4007 0.2999 0.0916 0.034 Uiso 1 1 calc R . .
Ir2 Ir 0.941378(17) 0.895302(16) 0.217044(12) 0.01400(7) Uani 1 1 d . . .
Cl4 Cl 0.87107(12) 0.87331(11) 0.07941(8) 0.0200(3) Uani 1 1 d . . .
Cl5 Cl 0.85415(12) 0.70944(11) 0.18155(9) 0.0211(3) Uani 1 1 d . . .
Cl6 Cl 1.01192(12) 0.92286(12) 0.35673(8) 0.0200(3) Uani 1 1 d . . .
P3 P 1.12073(12) 0.90968(12) 0.19308(9) 0.0163(3) Uani 1 1 d . . .
P4 P 0.78651(12) 0.93239(11) 0.24917(9) 0.0155(3) Uani 1 1 d . . .
N2 N 1.0183(4) 1.0547(4) 0.2438(3) 0.0170(10) Uani 1 1 d . . .
C24 C 1.1871(5) 0.8283(5) 0.2242(4) 0.0225(13) Uani 1 1 d . . .
C25 C 1.1400(6) 0.7900(6) 0.2893(4) 0.0274(14) Uani 1 1 d . . .
H25A H 1.0576 0.7598 0.2736 0.041 Uiso 1 1 calc R . .
H25B H 1.1685 0.8491 0.3421 0.041 Uiso 1 1 calc R . .
H25C H 1.1631 0.7362 0.2950 0.041 Uiso 1 1 calc R . .
C26 C 1.1632(6) 0.7317(5) 0.1489(4) 0.0314(15) Uani 1 1 d . . .
H26A H 1.1818 0.6816 0.1668 0.047 Uiso 1 1 calc R . .
H26B H 1.2092 0.7535 0.1112 0.047 Uiso 1 1 calc R . .
H26C H 1.0833 0.6981 0.1204 0.047 Uiso 1 1 calc R . .
C27 C 1.3160(5) 0.8927(5) 0.2620(4) 0.0277(14) Uani 1 1 d . . .
H27A H 1.3296 0.9442 0.3168 0.042 Uiso 1 1 calc R . .
H27B H 1.3505 0.9296 0.2261 0.042 Uiso 1 1 calc R . .
H27C H 1.3491 0.8450 0.2671 0.042 Uiso 1 1 calc R . .
C28 C 1.1583(5) 0.9283(5) 0.0946(4) 0.0190(12) Uani 1 1 d . . .
C29 C 1.0843(6) 0.8320(5) 0.0183(4) 0.0301(15) Uani 1 1 d . . .
H29A H 1.0051 0.8172 0.0154 0.045 Uiso 1 1 calc R . .
H29B H 1.0958 0.7713 0.0216 0.045 Uiso 1 1 calc R . .
H29C H 1.1044 0.8455 -0.0312 0.045 Uiso 1 1 calc R . .
C30 C 1.2831(5) 0.9546(5) 0.0952(4) 0.0251(13) Uani 1 1 d . . .
H30A H 1.2972 0.8942 0.0956 0.038 Uiso 1 1 calc R . .
H30B H 1.3316 1.0159 0.1445 0.038 Uiso 1 1 calc R . .
H30C H 1.2996 0.9705 0.0457 0.038 Uiso 1 1 calc R . .
C31 C 1.1411(5) 1.0225(5) 0.0858(4) 0.0244(13) Uani 1 1 d . . .
H31A H 1.1506 1.0269 0.0317 0.037 Uiso 1 1 calc R . .
H31B H 1.1966 1.0875 0.1294 0.037 Uiso 1 1 calc R . .
H31C H 1.0650 1.0133 0.0905 0.037 Uiso 1 1 calc R . .
C32 C 1.1975(5) 1.0439(5) 0.2696(3) 0.0191(12) Uani 1 1 d . . .
H32A H 1.2095 1.0410 0.3257 0.023 Uiso 1 1 calc R . .
H32B H 1.2722 1.0788 0.2590 0.023 Uiso 1 1 calc R . .
C33 C 1.1319(5) 1.1059(5) 0.2648(3) 0.0198(12) Uani 1 1 d . . .
C34 C 1.1851(5) 1.2119(5) 0.2772(4) 0.0236(13) Uani 1 1 d . . .
H34 H 1.2650 1.2477 0.2916 0.028 Uiso 1 1 calc R . .
C35 C 1.1211(6) 1.2666(5) 0.2685(4) 0.0260(14) Uani 1 1 d . . .
H35 H 1.1569 1.3389 0.2750 0.031 Uiso 1 1 calc R . .
C36 C 1.0055(6) 1.2137(5) 0.2503(4) 0.0271(14) Uani 1 1 d . . .
H36 H 0.9608 1.2504 0.2471 0.032 Uiso 1 1 calc R . .
C37 C 0.9544(5) 1.1069(5) 0.2367(3) 0.0191(12) Uani 1 1 d . . .
C38 C 0.8281(5) 1.0470(4) 0.2158(4) 0.0186(12) Uani 1 1 d . . .
H38A H 0.7981 1.0227 0.1554 0.022 Uiso 1 1 calc R . .
H38B H 0.7955 1.0940 0.2435 0.022 Uiso 1 1 calc R . .
C39 C 0.6352(5) 0.8418(4) 0.1892(3) 0.0165(11) Uani 1 1 d . . .
C40 C 0.6284(5) 0.7645(5) 0.1062(4) 0.0249(13) Uani 1 1 d . . .
H40A H 0.6653 0.7211 0.1158 0.037 Uiso 1 1 calc R . .
H40B H 0.6663 0.8037 0.0727 0.037 Uiso 1 1 calc R . .
H40C H 0.5492 0.7190 0.0772 0.037 Uiso 1 1 calc R . .
C41 C 0.5731(5) 0.9046(5) 0.1713(4) 0.0257(13) Uani 1 1 d . . .
H41A H 0.4939 0.8567 0.1440 0.038 Uiso 1 1 calc R . .
H41B H 0.6077 0.9410 0.1351 0.038 Uiso 1 1 calc R . .
H41C H 0.5779 0.9565 0.2232 0.038 Uiso 1 1 calc R . .
C42 C 0.5761(5) 0.7763(5) 0.2381(4) 0.0242(13) Uani 1 1 d . . .
H42A H 0.5016 0.7227 0.2041 0.036 Uiso 1 1 calc R . .
H42B H 0.5678 0.8220 0.2879 0.036 Uiso 1 1 calc R . .
H42C H 0.6208 0.7419 0.2538 0.036 Uiso 1 1 calc R . .
C43 C 0.7859(5) 0.9928(5) 0.3610(4) 0.0196(12) Uani 1 1 d . . .
C44 C 0.7755(5) 0.9167(5) 0.4064(4) 0.0240(13) Uani 1 1 d . . .
H44A H 0.8069 0.9564 0.4658 0.036 Uiso 1 1 calc R . .
H44B H 0.8169 0.8759 0.3862 0.036 Uiso 1 1 calc R . .
H44C H 0.6959 0.8688 0.3966 0.036 Uiso 1 1 calc R . .
C45 C 0.6936(5) 1.0295(5) 0.3722(4) 0.0230(13) Uani 1 1 d . . .
H45A H 0.6199 0.9700 0.3433 0.034 Uiso 1 1 calc R . .
H45B H 0.7049 1.0851 0.3493 0.034 Uiso 1 1 calc R . .
H45C H 0.6965 1.0568 0.4311 0.034 Uiso 1 1 calc R . .
C46 C 0.8995(5) 1.0929(5) 0.4037(4) 0.0239(13) Uani 1 1 d . . .
H46A H 0.9022 1.1470 0.3807 0.036 Uiso 1 1 calc R . .
H46B H 0.9621 1.0750 0.3939 0.036 Uiso 1 1 calc R . .
H46C H 0.9057 1.1197 0.4632 0.036 Uiso 1 1 calc R . .
C47 C 0.8166(7) 0.5954(7) 0.9527(6) 0.054(2) Uani 1 1 d . . .
H47A H 0.8032 0.6582 0.9572 0.065 Uiso 1 1 calc R . .
H47B H 0.8598 0.6068 1.0072 0.065 Uiso 1 1 calc R . .
Cl7 Cl 0.8931(3) 0.5768(2) 0.87776(19) 0.0943(11) Uani 1 1 d U . .
Cl8 Cl 0.68577(17) 0.48160(17) 0.92312(14) 0.0494(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
Ir1 0.01217(11) 0.01280(12) 0.01562(12) 0.00529(8) 0.00583(8) 0.00352(9)
Cl1 0.0137(6) 0.0238(7) 0.0243(7) 0.0096(6) 0.0078(5) 0.0079(6)
Cl2 0.0204(7) 0.0129(6) 0.0235(7) 0.0038(5) 0.0053(5) 0.0033(5)
Cl3 0.0163(7) 0.0252(7) 0.0191(7) 0.0077(5) 0.0084(5) 0.0106(6)
P1 0.0151(7) 0.0142(7) 0.0164(7) 0.0057(5) 0.0078(5) 0.0050(6)
P2 0.0171(7) 0.0170(7) 0.0166(7) 0.0070(6) 0.0064(6) 0.0057(6)
N1 0.009(2) 0.018(2) 0.018(2) 0.0051(19) 0.0042(18) 0.0043(19)
C1 0.018(3) 0.017(3) 0.020(3) 0.005(2) 0.002(2) 0.007(2)
C2 0.011(3) 0.027(3) 0.024(3) 0.006(2) 0.004(2) 0.004(2)
C3 0.029(3) 0.018(3) 0.024(3) 0.009(2) 0.005(3) 0.009(3)
C4 0.023(3) 0.030(3) 0.020(3) 0.009(2) 0.008(2) 0.015(3)
C5 0.020(3) 0.021(3) 0.017(3) 0.005(2) 0.009(2) 0.005(2)
C6 0.029(3) 0.017(3) 0.028(3) 0.007(2) 0.015(3) 0.007(3)
C7 0.027(3) 0.020(3) 0.029(3) 0.011(3) 0.020(3) 0.009(3)
C8 0.022(3) 0.046(4) 0.025(3) 0.016(3) 0.013(3) 0.009(3)
C9 0.016(3) 0.011(3) 0.020(3) 0.006(2) 0.005(2) 0.003(2)
C10 0.017(3) 0.018(3) 0.021(3) 0.009(2) 0.006(2) 0.007(2)
C11 0.021(3) 0.024(3) 0.018(3) 0.005(2) 0.005(2) 0.008(3)
C12 0.015(3) 0.018(3) 0.023(3) 0.006(2) 0.000(2) 0.000(2)
C13 0.018(3) 0.018(3) 0.023(3) 0.010(2) 0.005(2) -0.002(2)
C14 0.011(3) 0.018(3) 0.021(3) 0.009(2) 0.005(2) 0.002(2)
C15 0.014(3) 0.016(3) 0.022(3) 0.009(2) 0.007(2) 0.002(2)
C16 0.028(3) 0.030(3) 0.013(3) 0.006(2) 0.010(2) 0.019(3)
C17 0.039(4) 0.035(4) 0.020(3) 0.009(3) 0.011(3) 0.027(3)
C18 0.028(4) 0.040(4) 0.025(3) 0.013(3) 0.015(3) 0.014(3)
C19 0.034(4) 0.023(3) 0.023(3) 0.002(3) 0.008(3) 0.011(3)
C20 0.017(3) 0.018(3) 0.023(3) 0.008(2) 0.003(2) 0.008(2)
C21 0.020(3) 0.029(3) 0.021(3) 0.004(2) 0.004(2) 0.016(3)
C22 0.029(3) 0.032(4) 0.016(3) 0.007(3) 0.007(2) 0.015(3)
C23 0.020(3) 0.019(3) 0.030(3) 0.010(2) 0.008(2) 0.007(2)
Ir2 0.01366(12) 0.01328(12) 0.01518(12) 0.00614(8) 0.00562(8) 0.00471(9)
Cl4 0.0205(7) 0.0211(7) 0.0179(6) 0.0092(5) 0.0055(5) 0.0067(6)
Cl5 0.0227(7) 0.0145(6) 0.0253(7) 0.0090(5) 0.0086(6) 0.0054(6)
Cl6 0.0183(7) 0.0258(7) 0.0172(6) 0.0099(5) 0.0063(5) 0.0089(6)
P3 0.0143(7) 0.0180(7) 0.0178(7) 0.0069(6) 0.0075(5) 0.0069(6)
P4 0.0118(7) 0.0140(7) 0.0191(7) 0.0051(5) 0.0040(5) 0.0045(6)
N2 0.016(2) 0.016(2) 0.022(2) 0.0103(19) 0.0088(19) 0.007(2)
C24 0.017(3) 0.025(3) 0.032(3) 0.012(3) 0.012(2) 0.012(3)
C25 0.028(3) 0.034(4) 0.035(4) 0.023(3) 0.013(3) 0.019(3)
C26 0.034(4) 0.026(3) 0.044(4) 0.018(3) 0.016(3) 0.017(3)
C27 0.021(3) 0.033(4) 0.042(4) 0.024(3) 0.012(3) 0.016(3)
C28 0.018(3) 0.017(3) 0.020(3) 0.007(2) 0.008(2) 0.003(2)
C29 0.025(3) 0.033(4) 0.023(3) 0.000(3) 0.010(3) 0.008(3)
C30 0.021(3) 0.025(3) 0.023(3) 0.008(3) 0.009(2) 0.003(3)
C31 0.023(3) 0.025(3) 0.025(3) 0.014(3) 0.009(3) 0.005(3)
C32 0.014(3) 0.025(3) 0.013(3) 0.005(2) 0.003(2) 0.004(2)
C33 0.017(3) 0.024(3) 0.016(3) 0.005(2) 0.005(2) 0.008(2)
C34 0.014(3) 0.021(3) 0.023(3) 0.002(2) 0.004(2) 0.000(2)
C35 0.030(3) 0.008(3) 0.033(3) 0.006(2) 0.008(3) 0.003(2)
C36 0.024(3) 0.024(3) 0.032(3) 0.009(3) 0.006(3) 0.010(3)
C37 0.020(3) 0.021(3) 0.016(3) 0.006(2) 0.006(2) 0.009(2)
C38 0.013(3) 0.012(3) 0.030(3) 0.011(2) 0.005(2) 0.003(2)
C39 0.017(3) 0.014(3) 0.016(3) 0.005(2) 0.005(2) 0.004(2)
C40 0.020(3) 0.023(3) 0.022(3) 0.000(2) 0.004(2) 0.005(3)
C41 0.017(3) 0.025(3) 0.032(3) 0.010(3) 0.005(3) 0.006(3)
C42 0.019(3) 0.021(3) 0.025(3) 0.007(2) 0.005(2) 0.001(2)
C43 0.015(3) 0.019(3) 0.017(3) 0.000(2) 0.002(2) 0.005(2)
C44 0.022(3) 0.024(3) 0.025(3) 0.008(3) 0.011(2) 0.008(3)
C45 0.021(3) 0.015(3) 0.029(3) 0.002(2) 0.009(2) 0.007(2)
C46 0.016(3) 0.027(3) 0.017(3) -0.003(2) 0.004(2) 0.005(3)
C47 0.041(5) 0.033(4) 0.059(6) -0.002(4) 0.019(4) 0.000(4)
Cl7 0.089(2) 0.0602(17) 0.0787(19) -0.0043(14) 0.0493(17) -0.0095(15)
Cl8 0.0329(10) 0.0472(12) 0.0584(13) 0.0236(10) 0.0071(9) 0.0053(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
Ir1 N1 2.052(5) . ?
Ir1 Cl1 2.3643(14) . ?
Ir1 Cl3 2.3666(14) . ?
Ir1 Cl2 2.3735(14) . ?
Ir1 P2 2.3775(15) . ?
Ir1 P1 2.4049(15) . ?
P1 C9 1.862(6) . ?
P1 C5 1.889(6) . ?
P1 C1 1.910(6) . ?
P2 C15 1.842(6) . ?
P2 C16 1.893(6) . ?
P2 C20 1.893(6) . ?
N1 C14 1.337(7) . ?
N1 C10 1.353(7) . ?
C1 C3 1.519(8) . ?
C1 C4 1.528(8) . ?
C1 C2 1.534(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.531(9) . ?
C5 C8 1.539(9) . ?
C5 C7 1.540(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.513(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.371(8) . ?
C11 C12 1.387(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.505(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C19 1.532(9) . ?
C16 C18 1.554(9) . ?
C16 C17 1.564(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.523(8) . ?
C20 C23 1.542(8) . ?
C20 C21 1.550(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Ir2 N2 2.049(5) . ?
Ir2 Cl4 2.3640(14) . ?
Ir2 Cl6 2.3744(14) . ?
Ir2 Cl5 2.3781(14) . ?
Ir2 P3 2.3971(15) . ?
Ir2 P4 2.3995(15) . ?
P3 C32 1.838(6) . ?
P3 C24 1.896(6) . ?
P3 C28 1.901(6) . ?
P4 C38 1.847(6) . ?
P4 C39 1.897(6) . ?
P4 C43 1.899(6) . ?
N2 C33 1.351(8) . ?
N2 C37 1.364(7) . ?
C24 C25 1.497(9) . ?
C24 C26 1.530(9) . ?
C24 C27 1.554(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.522(8) . ?
C28 C31 1.537(8) . ?
C28 C30 1.546(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.496(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.382(9) . ?
C34 C35 1.400(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.506(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C42 1.517(8) . ?
C39 C41 1.527(8) . ?
C39 C40 1.531(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.522(9) . ?
C43 C45 1.525(8) . ?
C43 C46 1.556(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 Cl7 1.759(9) . ?
C47 Cl8 1.778(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?

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
N1 Ir1 Cl1 87.50(13) . . ?
N1 Ir1 Cl3 89.91(13) . . ?
Cl1 Ir1 Cl3 177.26(5) . . ?
N1 Ir1 Cl2 178.06(14) . . ?
Cl1 Ir1 Cl2 91.36(5) . . ?
Cl3 Ir1 Cl2 91.26(5) . . ?
N1 Ir1 P2 82.04(14) . . ?
Cl1 Ir1 P2 91.56(5) . . ?
Cl3 Ir1 P2 88.95(5) . . ?
Cl2 Ir1 P2 96.42(5) . . ?
N1 Ir1 P1 82.72(14) . . ?
Cl1 Ir1 P1 87.06(5) . . ?
Cl3 Ir1 P1 91.74(5) . . ?
Cl2 Ir1 P1 98.80(5) . . ?
P2 Ir1 P1 164.74(5) . . ?
C9 P1 C5 107.0(3) . . ?
C9 P1 C1 101.3(3) . . ?
C5 P1 C1 107.9(3) . . ?
C9 P1 Ir1 92.92(18) . . ?
C5 P1 Ir1 121.12(19) . . ?
C1 P1 Ir1 121.88(19) . . ?
C15 P2 C16 106.5(3) . . ?
C15 P2 C20 104.0(3) . . ?
C16 P2 C20 107.4(3) . . ?
C15 P2 Ir1 94.25(19) . . ?
C16 P2 Ir1 122.0(2) . . ?
C20 P2 Ir1 119.2(2) . . ?
C14 N1 C10 121.1(5) . . ?
C14 N1 Ir1 119.2(4) . . ?
C10 N1 Ir1 119.7(4) . . ?
C3 C1 C4 109.1(5) . . ?
C3 C1 C2 106.2(5) . . ?
C4 C1 C2 108.1(5) . . ?
C3 C1 P1 113.5(4) . . ?
C4 C1 P1 112.0(4) . . ?
C2 C1 P1 107.7(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C8 105.7(5) . . ?
C6 C5 C7 111.5(5) . . ?
C8 C5 C7 106.9(5) . . ?
C6 C5 P1 108.9(4) . . ?
C8 C5 P1 111.8(4) . . ?
C7 C5 P1 112.0(4) . . ?
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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 110.6(4) . . ?
C10 C9 H9A 109.5 . . ?
P1 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N1 C10 C11 120.8(5) . . ?
N1 C10 C9 118.2(5) . . ?
C11 C10 C9 121.0(5) . . ?
C10 C11 C12 119.6(6) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 119.0(6) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 119.6(6) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
N1 C14 C13 119.8(5) . . ?
N1 C14 C15 119.4(5) . . ?
C13 C14 C15 120.7(5) . . ?
C14 C15 P2 109.3(4) . . ?
C14 C15 H15A 109.8 . . ?
P2 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
P2 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C19 C16 C18 112.0(5) . . ?
C19 C16 C17 105.1(5) . . ?
C18 C16 C17 107.5(5) . . ?
C19 C16 P2 109.5(4) . . ?
C18 C16 P2 111.3(5) . . ?
C17 C16 P2 111.3(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C23 109.0(5) . . ?
C22 C20 C21 105.2(5) . . ?
C23 C20 C21 109.9(5) . . ?
C22 C20 P2 114.1(4) . . ?
C23 C20 P2 110.5(4) . . ?
C21 C20 P2 108.0(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 Ir2 Cl4 88.80(14) . . ?
N2 Ir2 Cl6 89.57(14) . . ?
Cl4 Ir2 Cl6 178.13(5) . . ?
N2 Ir2 Cl5 178.00(14) . . ?
Cl4 Ir2 Cl5 89.72(5) . . ?
Cl6 Ir2 Cl5 91.93(5) . . ?
N2 Ir2 P3 82.07(14) . . ?
Cl4 Ir2 P3 92.57(5) . . ?
Cl6 Ir2 P3 88.11(5) . . ?
Cl5 Ir2 P3 96.65(5) . . ?
N2 Ir2 P4 82.05(14) . . ?
Cl4 Ir2 P4 86.88(5) . . ?
Cl6 Ir2 P4 91.98(5) . . ?
Cl5 Ir2 P4 99.22(5) . . ?
P3 Ir2 P4 164.12(5) . . ?
C32 P3 C24 106.3(3) . . ?
C32 P3 C28 102.3(3) . . ?
C24 P3 C28 109.3(3) . . ?
C32 P3 Ir2 93.41(19) . . ?
C24 P3 Ir2 121.4(2) . . ?
C28 P3 Ir2 119.57(19) . . ?
C38 P4 C39 105.5(3) . . ?
C38 P4 C43 102.0(3) . . ?
C39 P4 C43 107.9(3) . . ?
C38 P4 Ir2 94.49(19) . . ?
C39 P4 Ir2 122.53(19) . . ?
C43 P4 Ir2 119.81(19) . . ?
C33 N2 C37 120.8(5) . . ?
C33 N2 Ir2 119.4(4) . . ?
C37 N2 Ir2 119.7(4) . . ?
C25 C24 C26 107.7(5) . . ?
C25 C24 C27 105.3(5) . . ?
C26 C24 C27 110.3(5) . . ?
C25 C24 P3 111.8(4) . . ?
C26 C24 P3 109.3(4) . . ?
C27 C24 P3 112.2(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C31 107.9(5) . . ?
C29 C28 C30 108.7(5) . . ?
C31 C28 C30 105.9(5) . . ?
C29 C28 P3 111.9(4) . . ?
C31 C28 P3 109.1(4) . . ?
C30 C28 P3 113.0(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 P3 109.9(4) . . ?
C33 C32 H32A 109.7 . . ?
P3 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
P3 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
N2 C33 C34 120.1(5) . . ?
N2 C33 C32 118.4(5) . . ?
C34 C33 C32 121.4(5) . . ?
C33 C34 C35 120.0(6) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 118.9(6) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C35 C36 C37 119.8(6) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
N2 C37 C36 120.3(6) . . ?
N2 C37 C38 118.8(5) . . ?
C36 C37 C38 120.9(5) . . ?
C37 C38 P4 110.5(4) . . ?
C37 C38 H38A 109.5 . . ?
P4 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
P4 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C42 C39 C41 110.4(5) . . ?
C42 C39 C40 106.8(5) . . ?
C41 C39 C40 107.5(5) . . ?
C42 C39 P4 109.3(4) . . ?
C41 C39 P4 111.1(4) . . ?
C40 C39 P4 111.8(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C45 108.6(5) . . ?
C44 C43 C46 108.5(5) . . ?
C45 C43 C46 106.1(5) . . ?
C44 C43 P4 111.2(4) . . ?
C45 C43 P4 114.1(4) . . ?
C46 C43 P4 108.1(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl7 C47 Cl8 108.8(4) . . ?
Cl7 C47 H47A 109.9 . . ?
Cl8 C47 H47A 109.9 . . ?
Cl7 C47 H47B 109.9 . . ?
Cl8 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?

_diffrn_measured_fraction_theta_max 0.916
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.916
_refine_diff_density_max         4.786
_refine_diff_density_min         -1.897
_refine_diff_density_rms         0.253

#===END

data_perianam2
_database_code_depnum_ccdc_archive 'CCDC 820459'
#TrackingRef '- IridiumStructuresRev.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H42 I2 Ir N P2'
_chemical_formula_weight         840.52

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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

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                   14.348(4)
_cell_length_b                   11.993(3)
_cell_length_c                   16.442(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.767(3)
_cell_angle_gamma                90.00
_cell_volume                     2828.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8153
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.08

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    7.026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27266
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         28.33
_reflns_number_total             7019
_reflns_number_gt                5881
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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^)+(0.0496P)^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         7019
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.747467(11) 0.880488(14) 0.147940(10) 0.02837(6) Uani 1 1 d . . .
I1 I 0.90581(2) 0.87146(3) 0.25715(2) 0.04602(10) Uani 1 1 d . . .
I2 I 0.63560(2) 0.81432(3) 0.26757(2) 0.05067(11) Uani 1 1 d . . .
P1 P 0.75603(8) 0.70414(10) 0.08216(7) 0.0324(2) Uani 1 1 d . . .
P2 P 0.73374(9) 1.06839(10) 0.16953(8) 0.0354(3) Uani 1 1 d . . .
N1 N 0.8227(2) 0.9334(3) 0.0485(2) 0.0325(8) Uani 1 1 d . . .
C1 C 0.8571(4) 0.6097(4) 0.1047(3) 0.0439(12) Uani 1 1 d . . .
C2 C 0.6474(4) 0.6158(4) 0.0654(3) 0.0426(12) Uani 1 1 d . . .
C3 C 0.7809(4) 0.7572(4) -0.0204(3) 0.0418(11) Uani 1 1 d . . .
H3A H 0.8185 0.7029 -0.0489 0.050 Uiso 1 1 calc R . .
H3B H 0.7227 0.7657 -0.0504 0.050 Uiso 1 1 calc R . .
C4 C 0.8586(4) 0.5782(5) 0.1956(3) 0.0553(14) Uani 1 1 d . . .
H4A H 0.8049 0.5337 0.2076 0.083 Uiso 1 1 calc R . .
H4B H 0.8577 0.6449 0.2280 0.083 Uiso 1 1 calc R . .
H4C H 0.9142 0.5366 0.2080 0.083 Uiso 1 1 calc R . .
C5 C 0.8613(5) 0.5008(5) 0.0546(4) 0.0670(17) Uani 1 1 d . . .
H5A H 0.9190 0.4630 0.0661 0.100 Uiso 1 1 calc R . .
H5B H 0.8576 0.5182 -0.0023 0.100 Uiso 1 1 calc R . .
H5C H 0.8101 0.4535 0.0688 0.100 Uiso 1 1 calc R . .
C6 C 0.9468(3) 0.6764(5) 0.0845(4) 0.0556(15) Uani 1 1 d . . .
H6A H 1.0005 0.6368 0.1049 0.083 Uiso 1 1 calc R . .
H6B H 0.9441 0.7486 0.1095 0.083 Uiso 1 1 calc R . .
H6C H 0.9514 0.6848 0.0266 0.083 Uiso 1 1 calc R . .
C7 C 0.5638(4) 0.6928(5) 0.0548(4) 0.0573(15) Uani 1 1 d . . .
H7A H 0.5093 0.6493 0.0422 0.086 Uiso 1 1 calc R . .
H7B H 0.5752 0.7441 0.0112 0.086 Uiso 1 1 calc R . .
H7C H 0.5543 0.7336 0.1042 0.086 Uiso 1 1 calc R . .
C8 C 0.6294(4) 0.5424(5) 0.1386(4) 0.0573(15) Uani 1 1 d . . .
H8A H 0.6294 0.5873 0.1869 0.086 Uiso 1 1 calc R . .
H8B H 0.6775 0.4870 0.1430 0.086 Uiso 1 1 calc R . .
H8C H 0.5700 0.5065 0.1321 0.086 Uiso 1 1 calc R . .
C9 C 0.6530(4) 0.5433(5) -0.0112(4) 0.0593(15) Uani 1 1 d . . .
H9A H 0.5920 0.5161 -0.0253 0.089 Uiso 1 1 calc R . .
H9B H 0.6939 0.4813 -0.0009 0.089 Uiso 1 1 calc R . .
H9C H 0.6766 0.5869 -0.0553 0.089 Uiso 1 1 calc R . .
C10 C 0.6323(3) 1.0740(5) 0.0979(3) 0.0450(12) Uani 1 1 d . . .
C11 C 0.7281(4) 1.1664(4) 0.2589(3) 0.0489(13) Uani 1 1 d . . .
C12 C 0.8391(4) 1.1131(4) 0.1153(3) 0.0451(12) Uani 1 1 d . . .
H12A H 0.8314 1.1894 0.0968 0.054 Uiso 1 1 calc R . .
H12B H 0.8925 1.1105 0.1520 0.054 Uiso 1 1 calc R . .
C13 C 0.6349(3) 0.9470(4) 0.0782(3) 0.0416(11) Uani 1 1 d . . .
H13A H 0.6449 0.9352 0.0206 0.050 Uiso 1 1 calc R . .
H13B H 0.5767 0.9117 0.0930 0.050 Uiso 1 1 calc R . .
C14 C 0.5380(4) 1.0985(6) 0.1366(4) 0.0659(17) Uani 1 1 d . . .
H14A H 0.5355 1.1755 0.1523 0.099 Uiso 1 1 calc R . .
H14B H 0.5306 1.0523 0.1838 0.099 Uiso 1 1 calc R . .
H14C H 0.4889 1.0830 0.0981 0.099 Uiso 1 1 calc R . .
C15 C 0.6450(4) 1.1469(6) 0.0232(4) 0.0624(17) Uani 1 1 d . . .
H15A H 0.5913 1.1401 -0.0119 0.094 Uiso 1 1 calc R . .
H15B H 0.6995 1.1234 -0.0053 0.094 Uiso 1 1 calc R . .
H15C H 0.6522 1.2232 0.0397 0.094 Uiso 1 1 calc R . .
C16 C 0.6466(6) 1.1352(6) 0.3143(4) 0.075(2) Uani 1 1 d . . .
H16A H 0.6530 1.0590 0.3312 0.113 Uiso 1 1 calc R . .
H16B H 0.5888 1.1443 0.2849 0.113 Uiso 1 1 calc R . .
H16C H 0.6471 1.1828 0.3612 0.113 Uiso 1 1 calc R . .
C17 C 0.7115(6) 1.2836(5) 0.2270(5) 0.089(2) Uani 1 1 d . . .
H17A H 0.6550 1.2851 0.1950 0.133 Uiso 1 1 calc R . .
H17B H 0.7629 1.3057 0.1938 0.133 Uiso 1 1 calc R . .
H17C H 0.7060 1.3343 0.2719 0.133 Uiso 1 1 calc R . .
C18 C 0.8197(6) 1.1625(8) 0.3067(5) 0.098(3) Uani 1 1 d . . .
H18A H 0.8172 1.2141 0.3513 0.147 Uiso 1 1 calc R . .
H18B H 0.8699 1.1825 0.2716 0.147 Uiso 1 1 calc R . .
H18C H 0.8296 1.0885 0.3273 0.147 Uiso 1 1 calc R . .
C19 C 0.8308(3) 0.8663(4) -0.0189(3) 0.0380(11) Uani 1 1 d . . .
C20 C 0.8766(4) 0.9032(5) -0.0871(3) 0.0519(14) Uani 1 1 d . . .
H20 H 0.8844 0.8554 -0.1310 0.062 Uiso 1 1 calc R . .
C21 C 0.9111(4) 1.0107(5) -0.0904(3) 0.0538(14) Uani 1 1 d . . .
H21 H 0.9419 1.0361 -0.1362 0.065 Uiso 1 1 calc R . .
C22 C 0.8988(4) 1.0785(5) -0.0251(3) 0.0489(13) Uani 1 1 d . . .
H22 H 0.9195 1.1519 -0.0270 0.059 Uiso 1 1 calc R . .
C23 C 0.8558(3) 1.0392(4) 0.0443(3) 0.0387(11) 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
Ir1 0.02746(10) 0.03232(11) 0.02534(10) 0.00336(6) 0.00028(6) -0.00212(6)
I1 0.04363(19) 0.0493(2) 0.0448(2) 0.00601(14) -0.01112(15) -0.00692(14)
I2 0.0542(2) 0.0575(2) 0.04079(19) 0.00168(15) 0.01618(15) -0.01568(17)
P1 0.0353(6) 0.0340(6) 0.0279(6) 0.0010(5) -0.0015(4) -0.0016(5)
P2 0.0392(6) 0.0327(6) 0.0344(6) 0.0021(5) 0.0011(5) 0.0012(5)
N1 0.0295(18) 0.039(2) 0.0288(19) 0.0058(16) 0.0008(14) -0.0017(16)
C1 0.047(3) 0.040(3) 0.044(3) 0.003(2) -0.001(2) 0.007(2)
C2 0.043(3) 0.040(3) 0.044(3) 0.000(2) -0.008(2) -0.011(2)
C3 0.052(3) 0.044(3) 0.029(2) 0.001(2) -0.001(2) -0.006(2)
C4 0.060(3) 0.052(3) 0.054(3) 0.011(3) -0.012(3) 0.003(3)
C5 0.069(4) 0.049(4) 0.082(5) -0.018(3) -0.001(3) 0.015(3)
C6 0.035(3) 0.064(4) 0.067(4) -0.008(3) 0.005(2) 0.008(3)
C7 0.045(3) 0.054(3) 0.073(4) 0.001(3) -0.015(3) -0.015(3)
C8 0.059(3) 0.054(3) 0.059(4) 0.006(3) 0.001(3) -0.014(3)
C9 0.069(4) 0.056(4) 0.053(3) -0.010(3) -0.012(3) -0.014(3)
C10 0.042(3) 0.047(3) 0.046(3) 0.002(2) 0.000(2) 0.006(2)
C11 0.066(4) 0.037(3) 0.045(3) -0.007(2) 0.009(3) 0.000(3)
C12 0.047(3) 0.038(3) 0.050(3) 0.006(2) 0.006(2) -0.006(2)
C13 0.036(2) 0.047(3) 0.041(3) 0.000(2) -0.007(2) 0.003(2)
C14 0.041(3) 0.077(4) 0.080(5) -0.007(4) 0.001(3) 0.015(3)
C15 0.061(4) 0.064(4) 0.062(4) 0.026(3) -0.012(3) 0.007(3)
C16 0.111(6) 0.066(4) 0.048(4) -0.006(3) 0.029(4) -0.005(4)
C17 0.138(7) 0.043(4) 0.086(5) -0.010(4) 0.018(5) 0.007(4)
C18 0.096(6) 0.114(6) 0.084(5) -0.058(5) -0.033(5) 0.029(5)
C19 0.035(2) 0.048(3) 0.031(2) 0.006(2) 0.0014(19) -0.001(2)
C20 0.059(3) 0.068(4) 0.029(3) 0.004(2) 0.012(2) -0.002(3)
C21 0.056(3) 0.065(4) 0.041(3) 0.013(3) 0.015(2) -0.007(3)
C22 0.047(3) 0.049(3) 0.051(3) 0.016(3) 0.009(2) -0.005(2)
C23 0.035(2) 0.040(3) 0.041(3) 0.008(2) 0.0018(19) 0.000(2)

_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 N1 2.072(4) . ?
Ir1 C13 2.124(5) . ?
Ir1 P2 2.2901(14) . ?
Ir1 P1 2.3794(13) . ?
Ir1 I2 2.6757(6) . ?
Ir1 I1 2.8789(6) . ?
P1 C3 1.841(5) . ?
P1 C1 1.874(5) . ?
P1 C2 1.901(5) . ?
P2 C12 1.845(5) . ?
P2 C10 1.861(5) . ?
P2 C11 1.885(5) . ?
N1 C23 1.357(6) . ?
N1 C19 1.376(6) . ?
C1 C4 1.542(7) . ?
C1 C5 1.546(8) . ?
C1 C6 1.555(7) . ?
C2 C8 1.515(7) . ?
C2 C7 1.522(8) . ?
C2 C9 1.533(8) . ?
C3 C19 1.492(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.521(8) . ?
C10 C14 1.531(7) . ?
C10 C13 1.557(7) . ?
C11 C17 1.519(8) . ?
C11 C18 1.522(9) . ?
C11 C16 1.537(8) . ?
C12 C23 1.488(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.379(7) . ?
C20 C21 1.382(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.360(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(7) . ?
C22 H22 0.9300 . ?

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
N1 Ir1 C13 81.89(17) . . ?
N1 Ir1 P2 82.39(11) . . ?
C13 Ir1 P2 69.38(14) . . ?
N1 Ir1 P1 83.28(11) . . ?
C13 Ir1 P1 97.57(14) . . ?
P2 Ir1 P1 161.83(4) . . ?
N1 Ir1 I2 174.52(10) . . ?
C13 Ir1 I2 92.82(14) . . ?
P2 Ir1 I2 97.13(3) . . ?
P1 Ir1 I2 96.07(3) . . ?
N1 Ir1 I1 95.09(10) . . ?
C13 Ir1 I1 159.88(14) . . ?
P2 Ir1 I1 90.52(3) . . ?
P1 Ir1 I1 101.83(3) . . ?
I2 Ir1 I1 90.37(2) . . ?
C3 P1 C1 103.4(2) . . ?
C3 P1 C2 103.2(2) . . ?
C1 P1 C2 108.8(2) . . ?
C3 P1 Ir1 96.95(17) . . ?
C1 P1 Ir1 119.47(17) . . ?
C2 P1 Ir1 120.93(17) . . ?
C12 P2 C10 108.8(3) . . ?
C12 P2 C11 103.9(2) . . ?
C10 P2 C11 115.4(2) . . ?
C12 P2 Ir1 97.95(17) . . ?
C10 P2 Ir1 90.31(18) . . ?
C11 P2 Ir1 137.67(18) . . ?
C23 N1 C19 118.2(4) . . ?
C23 N1 Ir1 120.9(3) . . ?
C19 N1 Ir1 120.5(3) . . ?
C4 C1 C5 108.1(5) . . ?
C4 C1 C6 109.4(5) . . ?
C5 C1 C6 106.4(5) . . ?
C4 C1 P1 109.9(4) . . ?
C5 C1 P1 116.2(4) . . ?
C6 C1 P1 106.7(4) . . ?
C8 C2 C7 107.5(5) . . ?
C8 C2 C9 109.5(5) . . ?
C7 C2 C9 107.4(5) . . ?
C8 C2 P1 110.9(4) . . ?
C7 C2 P1 108.8(3) . . ?
C9 C2 P1 112.6(4) . . ?
C19 C3 P1 112.8(3) . . ?
C19 C3 H3A 109.0 . . ?
P1 C3 H3A 109.0 . . ?
C19 C3 H3B 109.0 . . ?
P1 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C14 110.0(5) . . ?
C15 C10 C13 113.0(5) . . ?
C14 C10 C13 107.4(5) . . ?
C15 C10 P2 115.5(4) . . ?
C14 C10 P2 115.6(4) . . ?
C13 C10 P2 94.4(3) . . ?
C17 C11 C18 109.7(6) . . ?
C17 C11 C16 108.3(5) . . ?
C18 C11 C16 110.2(6) . . ?
C17 C11 P2 108.4(4) . . ?
C18 C11 P2 109.7(4) . . ?
C16 C11 P2 110.5(4) . . ?
C23 C12 P2 110.4(3) . . ?
C23 C12 H12A 109.6 . . ?
P2 C12 H12A 109.6 . . ?
C23 C12 H12B 109.6 . . ?
P2 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C10 C13 Ir1 105.9(3) . . ?
C10 C13 H13A 110.5 . . ?
Ir1 C13 H13A 110.5 . . ?
C10 C13 H13B 110.5 . . ?
Ir1 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 120.9(5) . . ?
N1 C19 C3 118.7(4) . . ?
C20 C19 C3 120.1(5) . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 118.4(5) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C21 C22 C23 120.6(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
N1 C23 C22 121.3(5) . . ?
N1 C23 C12 117.2(4) . . ?
C22 C23 C12 121.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.797
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.165