Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2001

data_global

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'M. Stradiotto'
'K. L. Fujdala'
'T. D. Tilley'

_publ_contact_author_name     	'Dr T. Don Tilley'  
_publ_contact_author_address 
;
Dr T. Don Tilley
Department of Chemistry
University of California at Berkeley
California
94720-14560
UNITED STATES OF AMERICA
;

_publ_contact_author_email       '?'

data_Compound_2
_database_code_CSD                164004
_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C27 H30 Cl Ir N2 Si'
_chemical_formula_weight          638.27
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
'Si'  'Si'   0.0817   0.0704
'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            monoclinic
_symmetry_space_group_name_H-M    P21/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                    12.436(3)
_cell_length_b                    13.469(3)
_cell_length_c                    16.105(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  102.66(3)
_cell_angle_gamma                 90.00
_cell_volume                      2631.9(9)
_cell_formula_units_Z             4
_cell_measurement_temperature     164(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        irregular
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.27
_exptl_crystal_size_mid           0.11
_exptl_crystal_size_min           0.06
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.611
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              1256
_exptl_absorpt_coefficient_mu     5.237
_exptl_absorpt_correction_type    SADABS
_exptl_absorpt_correction_T_min   0.596
_exptl_absorpt_correction_T_max   0.694

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       164(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        ?
_diffrn_measurement_method        ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             11558
_diffrn_reflns_av_R_equivalents   0.0798
_diffrn_reflns_av_sigmaI/netI     0.1698
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          1.68
_diffrn_reflns_theta_max          25.62
_reflns_number_total              4428
_reflns_number_observed           2250
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
Refinement on F^2^ for ALL reflections except for 672 with very negative
F^2^ or flagged by the user for potential systematic errors.  
Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for 
calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0258P)^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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          3756
_refine_ls_number_parameters      279
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1212
_refine_ls_R_factor_obs           0.0421
_refine_ls_wR_factor_all          0.1292
_refine_ls_wR_factor_obs          0.0760
_refine_ls_goodness_of_fit_all    0.933
_refine_ls_goodness_of_fit_obs    1.112
_refine_ls_restrained_S_all       1.311
_refine_ls_restrained_S_obs       1.112
_refine_ls_shift/esd_max          0.001
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ir1 Ir 0.17220(4) 0.20658(3) 0.41460(3) 0.0274(2) Uani 1 d . .
Cl1 Cl 0.1529(2) 0.0661(2) 0.5186(2) 0.0331(8) Uani 1 d . .
Si1 Si 0.1735(3) 0.3393(2) 0.3275(2) 0.0299(9) Uani 1 d . .
N1 N -0.0001(6) 0.2117(7) 0.3641(5) 0.025(2) Uiso 1 d . .
N11 N 0.1475(7) 0.3206(6) 0.5056(5) 0.030(3) Uani 1 d . .
C1 C 0.2697(9) 0.3737(8) 0.2568(7) 0.044(3) Uani 1 d . .
H1A H 0.2736(9) 0.3189(8) 0.2176(7) 0.066 Uiso 1 calc R .
H1B H 0.3433(9) 0.3868(8) 0.2918(7) 0.066 Uiso 1 calc R .
H1C H 0.2422(9) 0.4334(8) 0.2242(7) 0.066 Uiso 1 calc R .
C2 C -0.0682(9) 0.1557(7) 0.3941(6) 0.025(3) Uani 1 d . .
H2A H -0.0388(9) 0.1149(7) 0.4418(6) 0.029 Uiso 1 calc R .
C3 C -0.1818(9) 0.1519(7) 0.3607(7) 0.030(3) Uani 1 d . .
H3A H -0.2267(9) 0.1077(7) 0.3843(7) 0.036 Uiso 1 calc R .
C4A C -0.1603(9) 0.2733(7) 0.2591(6) 0.025(3) Uani 1 d . .
C4 C -0.2278(8) 0.2112(9) 0.2945(6) 0.029(3) Uani 1 d . .
H4A H -0.3052(8) 0.2104(9) 0.2725(6) 0.035 Uiso 1 calc R .
C5 C -0.1990(9) 0.3390(8) 0.1893(7) 0.029(3) Uani 1 d . .
H5A H -0.2758(9) 0.3430(8) 0.1655(7) 0.035 Uiso 1 calc R .
C6 C -0.1294(9) 0.3953(8) 0.1564(7) 0.034(3) Uani 1 d . .
H6A H -0.1574(9) 0.4358(8) 0.1082(7) 0.041 Uiso 1 calc R .
C7 C -0.0184(9) 0.3951(7) 0.1916(6) 0.029(3) Uani 1 d . .
H7A H 0.0285(9) 0.4362(7) 0.1671(6) 0.034 Uiso 1 calc R .
C8A C -0.0467(9) 0.2741(7) 0.2947(6) 0.024(3) Uani 1 d . .
C8 C 0.0275(8) 0.3373(7) 0.2612(6) 0.023(3) Uiso 1 d . .
C12 C 0.1321(8) 0.2962(9) 0.5815(6) 0.030(3) Uani 1 d . .
H12A H 0.1284(8) 0.2279(9) 0.5953(6) 0.036 Uiso 1 calc R .
C13 C 0.1208(9) 0.3683(9) 0.6432(7) 0.039(3) Uani 1 d . .
H13A H 0.1101(9) 0.3476(9) 0.6972(7) 0.047 Uiso 1 calc R .
C14A C 0.1393(9) 0.4957(8) 0.5438(7) 0.031(3) Uani 1 d . .
C14 C 0.1252(9) 0.4649(9) 0.6262(7) 0.043(3) Uani 1 d . .
H14A H 0.1191(9) 0.5129(9) 0.6682(7) 0.052 Uiso 1 calc R .
C15 C 0.1415(10) 0.5973(8) 0.5198(7) 0.043(4) Uani 1 d . .
H15A H 0.1326(10) 0.6479(8) 0.5589(7) 0.052 Uiso 1 calc R .
C16 C 0.1561(10) 0.6219(9) 0.4427(7) 0.050(4) Uani 1 d . .
H16A H 0.1571(10) 0.6897(9) 0.4265(7) 0.060 Uiso 1 calc R .
C17 C 0.1702(9) 0.5449(9) 0.3845(7) 0.038(3) Uani 1 d . .
H17A H 0.1822(9) 0.5640(9) 0.3304(7) 0.045 Uiso 1 calc R .
C18A C 0.1506(9) 0.4200(8) 0.4848(7) 0.026(3) Uani 1 d . .
C18 C 0.1675(9) 0.4459(8) 0.4021(7) 0.033(3) Uani 1 d . .
C21 C 0.3386(8) 0.2127(9) 0.4852(7) 0.037(3) Uani 1 d . .
H21A H 0.3463(8) 0.1814(9) 0.5424(7) 0.045 Uiso 1 calc R .
C22 C 0.4043(9) 0.3051(10) 0.4904(7) 0.056(4) Uani 1 d . .
H22A H 0.3741(9) 0.3543(10) 0.5250(7) 0.067 Uiso 1 calc R .
H22B H 0.3961(9) 0.3329(10) 0.4325(7) 0.067 Uiso 1 calc R .
C23 C 0.5305(10) 0.2903(11) 0.5305(8) 0.072(4) Uani 1 d . .
H23A H 0.5641(10) 0.3566(11) 0.5443(8) 0.086 Uiso 1 calc R .
H23B H 0.5375(10) 0.2539(11) 0.5848(8) 0.086 Uiso 1 calc R .
C24 C 0.5977(10) 0.2352(10) 0.4763(9) 0.071(5) Uani 1 d . .
H24A H 0.6769(10) 0.2443(10) 0.5022(9) 0.085 Uiso 1 calc R .
H24B H 0.5832(10) 0.2660(10) 0.4191(9) 0.085 Uiso 1 calc R .
C25 C 0.5734(12) 0.1214(10) 0.4656(10) 0.078(5) Uani 1 d . .
H25A H 0.6441(12) 0.0849(10) 0.4744(10) 0.094 Uiso 1 calc R .
H25B H 0.5348(12) 0.0994(10) 0.5100(10) 0.094 Uiso 1 calc R .
C26 C 0.5024(12) 0.0945(10) 0.3772(9) 0.073(5) Uani 1 d . .
H26A H 0.5455(12) 0.1096(10) 0.3339(9) 0.088 Uiso 1 calc R .
H26B H 0.4890(12) 0.0220(10) 0.3757(9) 0.088 Uiso 1 calc R .
C27 C 0.3909(9) 0.1474(9) 0.3519(8) 0.049(4) Uani 1 d . .
H27A H 0.4029(9) 0.2181(9) 0.3396(8) 0.059 Uiso 1 calc R .
H27B H 0.3468(9) 0.1168(9) 0.2995(8) 0.059 Uiso 1 calc R .
C28 C 0.3295(10) 0.1406(10) 0.4211(8) 0.052(4) Uani 1 d . .
H28A H 0.3329(10) 0.0720(10) 0.4453(8) 0.062 Uiso 1 calc R .

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 0.0356(3) 0.0279(3) 0.0186(2) 0.0013(3) 0.0057(2) 0.0021(3)
Cl1 0.051(2) 0.025(2) 0.023(2) 0.0038(14) 0.007(2) 0.003(2)
Si1 0.037(2) 0.034(2) 0.019(2) 0.002(2) 0.008(2) -0.004(2)
N11 0.051(7) 0.019(7) 0.018(6) 0.003(4) 0.000(5) -0.005(5)
C1 0.039(8) 0.059(9) 0.030(8) 0.011(7) 0.001(6) -0.006(7)
C2 0.041(8) 0.017(7) 0.018(6) -0.004(5) 0.012(6) -0.005(6)
C3 0.037(8) 0.016(7) 0.037(8) 0.000(6) 0.010(7) -0.005(6)
C4A 0.032(7) 0.016(7) 0.022(7) -0.008(5) -0.003(6) 0.001(6)
C4 0.030(7) 0.028(7) 0.030(7) -0.012(7) 0.005(6) 0.001(7)
C5 0.028(7) 0.029(7) 0.026(7) -0.005(6) -0.005(6) 0.004(6)
C6 0.031(8) 0.038(8) 0.031(8) 0.005(6) 0.005(7) 0.002(7)
C7 0.037(8) 0.023(7) 0.024(7) 0.005(5) 0.004(6) 0.003(6)
C8A 0.040(7) 0.016(7) 0.017(6) -0.008(5) 0.007(5) 0.005(6)
C12 0.034(7) 0.031(7) 0.025(6) 0.000(7) 0.007(5) 0.006(7)
C13 0.062(9) 0.031(8) 0.025(7) -0.004(6) 0.012(7) -0.008(7)
C14A 0.033(8) 0.031(8) 0.027(7) 0.003(6) 0.004(6) -0.007(6)
C14 0.062(10) 0.028(8) 0.038(8) -0.012(6) 0.006(7) -0.011(7)
C15 0.078(11) 0.023(8) 0.030(8) -0.004(6) 0.019(7) -0.010(7)
C16 0.082(11) 0.022(8) 0.037(9) 0.000(7) -0.007(8) -0.016(7)
C17 0.042(8) 0.040(9) 0.023(7) 0.008(6) -0.013(7) -0.019(7)
C18A 0.039(8) 0.018(7) 0.019(7) -0.007(6) 0.000(6) 0.001(6)
C18 0.029(7) 0.038(8) 0.029(8) -0.011(7) 0.000(6) -0.009(7)
C21 0.025(7) 0.046(8) 0.040(7) 0.003(8) 0.006(6) -0.013(7)
C22 0.037(8) 0.083(12) 0.041(8) 0.014(8) -0.009(6) 0.009(8)
C23 0.064(11) 0.077(11) 0.064(10) 0.002(10) -0.006(8) -0.033(10)
C24 0.038(9) 0.099(14) 0.072(11) 0.010(9) 0.005(8) -0.001(8)
C25 0.073(12) 0.065(12) 0.103(14) 0.018(10) 0.032(11) 0.025(10)
C26 0.071(12) 0.071(12) 0.085(13) 0.025(10) 0.036(10) 0.021(9)
C27 0.037(9) 0.053(9) 0.057(10) 0.003(7) 0.008(7) 0.004(7)
C28 0.055(10) 0.068(10) 0.032(8) -0.001(7) 0.009(7) -0.018(8)

_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 2.120(8) . ?
Ir1 C28 2.131(13) . ?
Ir1 C21 2.133(10) . ?
Ir1 N11 2.191(9) . ?
Ir1 Si1 2.275(3) . ?
Ir1 Cl1 2.572(3) . ?
Si1 C1 1.881(11) . ?
Si1 C18 1.883(11) . ?
Si1 C8 1.894(10) . ?
N1 C2 1.303(11) . ?
N1 C8A 1.418(11) . ?
N11 C12 1.320(12) . ?
N11 C18A 1.381(11) . ?
C2 C3 1.398(13) . ?
C3 C4 1.354(13) . ?
C4A C4 1.393(13) . ?
C4A C8A 1.404(13) . ?
C4A C5 1.430(13) . ?
C5 C6 1.343(13) . ?
C6 C7 1.372(12) . ?
C7 C8 1.382(12) . ?
C8A C8 1.444(13) . ?
C12 C13 1.419(13) . ?
C13 C14 1.332(13) . ?
C14A C18A 1.421(13) . ?
C14A C15 1.423(13) . ?
C14A C14 1.439(14) . ?
C15 C16 1.336(13) . ?
C16 C17 1.434(14) . ?
C17 C18 1.365(14) . ?
C18A C18 1.438(14) . ?
C21 C28 1.403(14) . ?
C21 C22 1.481(14) . ?
C22 C23 1.573(14) . ?
C23 C24 1.53(2) . ?
C24 C25 1.56(2) . ?
C25 C26 1.54(2) . ?
C26 C27 1.533(15) . ?
C27 C28 1.486(15) . ?

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 C28 150.8(4) . . ?
N1 Ir1 C21 169.8(4) . . ?
C28 Ir1 C21 38.4(4) . . ?
N1 Ir1 N11 87.5(3) . . ?
C28 Ir1 N11 121.4(4) . . ?
C21 Ir1 N11 83.0(4) . . ?
N1 Ir1 Si1 83.2(3) . . ?
C28 Ir1 Si1 103.2(3) . . ?
C21 Ir1 Si1 99.3(3) . . ?
N11 Ir1 Si1 83.2(2) . . ?
N1 Ir1 Cl1 92.4(2) . . ?
C28 Ir1 Cl1 82.9(3) . . ?
C21 Ir1 Cl1 84.2(3) . . ?
N11 Ir1 Cl1 91.9(2) . . ?
Si1 Ir1 Cl1 173.61(11) . . ?
C1 Si1 C18 108.5(5) . . ?
C1 Si1 C8 108.7(5) . . ?
C18 Si1 C8 101.7(5) . . ?
C1 Si1 Ir1 131.2(4) . . ?
C18 Si1 Ir1 101.5(4) . . ?
C8 Si1 Ir1 101.6(3) . . ?
C2 N1 C8A 116.7(9) . . ?
C2 N1 Ir1 121.6(7) . . ?
C8A N1 Ir1 121.7(7) . . ?
C12 N11 C18A 118.9(10) . . ?
C12 N11 Ir1 121.0(7) . . ?
C18A N11 Ir1 120.1(7) . . ?
N1 C2 C3 124.2(10) . . ?
C4 C3 C2 119.9(10) . . ?
C4 C4A C8A 118.7(10) . . ?
C4 C4A C5 124.5(10) . . ?
C8A C4A C5 116.8(10) . . ?
C3 C4 C4A 119.2(10) . . ?
C6 C5 C4A 121.7(10) . . ?
C5 C6 C7 120.9(11) . . ?
C6 C7 C8 122.4(10) . . ?
C4A C8A N1 121.2(9) . . ?
C4A C8A C8 121.4(9) . . ?
N1 C8A C8 117.4(9) . . ?
C7 C8 C8A 116.8(9) . . ?
C7 C8 Si1 128.6(8) . . ?
C8A C8 Si1 114.2(7) . . ?
N11 C12 C13 122.3(11) . . ?
C14 C13 C12 120.6(11) . . ?
C18A C14A C15 119.9(10) . . ?
C18A C14A C14 117.3(10) . . ?
C15 C14A C14 122.8(11) . . ?
C13 C14 C14A 119.4(11) . . ?
C16 C15 C14A 120.3(11) . . ?
C15 C16 C17 119.3(11) . . ?
C18 C17 C16 124.0(11) . . ?
N11 C18A C14A 121.4(10) . . ?
N11 C18A C18 118.5(9) . . ?
C14A C18A C18 120.0(10) . . ?
C17 C18 C18A 116.4(10) . . ?
C17 C18 Si1 127.3(9) . . ?
C18A C18 Si1 116.1(8) . . ?
C28 C21 C22 125.3(11) . . ?
C28 C21 Ir1 70.7(7) . . ?
C22 C21 Ir1 121.5(8) . . ?
C21 C22 C23 114.0(10) . . ?
C24 C23 C22 116.6(11) . . ?
C23 C24 C25 115.0(12) . . ?
C26 C25 C24 112.8(12) . . ?
C27 C26 C25 116.0(12) . . ?
C28 C27 C26 110.8(11) . . ?
C21 C28 C27 122.5(11) . . ?
C21 C28 Ir1 70.9(7) . . ?
C27 C28 Ir1 123.7(9) . . ?

_refine_diff_density_max    1.359
_refine_diff_density_min   -0.735
_refine_diff_density_rms    0.146

#---------------------------------------------------------------------

data_Compound_3
_database_code_CSD                164005
_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C37 H31 Cl Ir N2 P Si'
_chemical_formula_weight          790.35
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
'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'
'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            monoclinic
_symmetry_space_group_name_H-M    P21/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                    10.1170(4)
_cell_length_b                    18.0800(6)
_cell_length_c                    17.9962(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  104.309(2)
_cell_angle_gamma                 90.00
_cell_volume                      3189.7(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     149(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        irregular
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.12
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.646
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              1560
_exptl_absorpt_coefficient_mu     4.387
_exptl_absorpt_correction_type    SADABS
_exptl_absorpt_correction_T_min   0.551
_exptl_absorpt_correction_T_max   0.715

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       149(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        ?
_diffrn_measurement_method        ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             13893
_diffrn_reflns_av_R_equivalents   0.0555
_diffrn_reflns_av_sigmaI/netI     0.0667
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        5
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          1.62
_diffrn_reflns_theta_max          24.66
_reflns_number_total              5222
_reflns_number_observed           3575
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
Refinement on F^2^ for ALL reflections except for 658 with very negative
F^2^ or flagged by the user for potential systematic errors.  
Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for 
calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0663P)^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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          4564
_refine_ls_number_parameters      405
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0704
_refine_ls_R_factor_obs           0.0445
_refine_ls_wR_factor_all          0.1217
_refine_ls_wR_factor_obs          0.1050
_refine_ls_goodness_of_fit_all    1.053
_refine_ls_goodness_of_fit_obs    1.129
_refine_ls_restrained_S_all       1.089
_refine_ls_restrained_S_obs       1.129
_refine_ls_shift/esd_max          -0.001
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ir1 Ir 0.29574(4) 0.24024(2) 0.39117(2) 0.0190(2) Uani 0.9100(13) d P 1
Cl1 Cl 0.2486(2) 0.10252(12) 0.36444(12) 0.0274(5) Uani 0.9100(13) d P 1
Si1 Si 0.3068(2) 0.36371(13) 0.41722(13) 0.0194(6) Uani 0.9100(13) d P 1
P1 P 0.5114(3) 0.2116(2) 0.44905(13) 0.0241(6) Uani 0.9100(13) d P 1
N1 N 0.0901(7) 0.2687(4) 0.3285(4) 0.029(2) Uani 1 d . 1
N11 N 0.2082(7) 0.2331(3) 0.4935(4) 0.027(2) Uani 1 d . 1
C1 C 0.4418(12) 0.4358(6) 0.4188(7) 0.038(3) Uani 1 d . 1
H1A H 0.4643(12) 0.4370(6) 0.3688(7) 0.058 Uiso 1 calc R 1
H1B H 0.5238(12) 0.4236(6) 0.4588(7) 0.058 Uiso 1 calc R 1
H1C H 0.4077(12) 0.4844(6) 0.4295(7) 0.058 Uiso 1 calc R 1
C2 C -0.0041(10) 0.2161(5) 0.3018(5) 0.039(2) Uani 1 d . 1
H2A H 0.0175(10) 0.1664(5) 0.3172(5) 0.047 Uiso 1 calc R 1
C3 C -0.1335(10) 0.2308(5) 0.2521(6) 0.042(2) Uani 1 d . 1
H3A H -0.1993(10) 0.1927(5) 0.2372(6) 0.050 Uiso 1 calc R 1
C4A C -0.0667(8) 0.3598(5) 0.2556(4) 0.027(2) Uani 1 d . 1
C4 C -0.1610(9) 0.3028(5) 0.2260(5) 0.036(2) Uani 1 d . 1
H4A H -0.2427(9) 0.3137(5) 0.1884(5) 0.043 Uiso 1 calc R 1
C5 C -0.0943(9) 0.4348(5) 0.2355(5) 0.031(2) Uani 1 d . 1
H5A H -0.1746(9) 0.4481(5) 0.1981(5) 0.038 Uiso 1 calc R 1
C6 C -0.0047(9) 0.4874(5) 0.2704(5) 0.039(2) Uani 1 d . 1
H6A H -0.0245(9) 0.5378(5) 0.2573(5) 0.046 Uiso 1 calc R 1
C7 C 0.1167(10) 0.4698(5) 0.3252(5) 0.038(2) Uani 1 d . 1
H7A H 0.1765(10) 0.5080(5) 0.3493(5) 0.045 Uiso 1 calc R 1
C8 C 0.1485(8) 0.3961(5) 0.3440(5) 0.031(2) Uani 1 d . 1
C8A C 0.0556(8) 0.3401(5) 0.3087(4) 0.025(2) Uani 1 d . 1
C12 C 0.1639(9) 0.1705(5) 0.5162(5) 0.038(2) Uani 1 d . 1
H12A H 0.1607(9) 0.1279(5) 0.4849(5) 0.046 Uiso 1 calc R 1
C13 C 0.1217(10) 0.1640(5) 0.5836(6) 0.045(3) Uani 1 d . 1
H13A H 0.0862(10) 0.1185(5) 0.5967(6) 0.054 Uiso 1 calc R 1
C14A C 0.1813(8) 0.2918(5) 0.6104(5) 0.029(2) Uani 1 d . 1
C14 C 0.1318(9) 0.2244(5) 0.6317(5) 0.040(2) Uani 1 d . 1
H14A H 0.1055(9) 0.2205(5) 0.6787(5) 0.048 Uiso 1 calc R 1
C15 C 0.2007(10) 0.3550(5) 0.6571(5) 0.039(2) Uani 1 d . 1
H15A H 0.1797(10) 0.3523(5) 0.7057(5) 0.047 Uiso 1 calc R 1
C16 C 0.2471(10) 0.4183(5) 0.6364(5) 0.041(2) Uani 1 d . 1
H16A H 0.2584(10) 0.4601(5) 0.6694(5) 0.049 Uiso 1 calc R 1
C17 C 0.2798(9) 0.4230(5) 0.5642(5) 0.036(2) Uani 1 d . 1
H17A H 0.3121(9) 0.4687(5) 0.5497(5) 0.043 Uiso 1 calc R 1
C18A C 0.2156(8) 0.2959(4) 0.5383(4) 0.025(2) Uani 1 d . 1
C18 C 0.2664(8) 0.3629(4) 0.5134(4) 0.024(2) Uani 1 d . 1
C21 C 0.5233(8) 0.1710(5) 0.5434(5) 0.035(2) Uani 1 d . 1
C22 C 0.5354(9) 0.0961(5) 0.5562(5) 0.041(2) Uani 1 d . 1
H22A H 0.5525(9) 0.0647(5) 0.5172(5) 0.050 Uiso 1 calc R 1
C23 C 0.5233(10) 0.0647(5) 0.6257(5) 0.046(3) Uani 1 d . 1
H23A H 0.5347(10) 0.0130(5) 0.6345(5) 0.055 Uiso 1 calc R 1
C24 C 0.4943(9) 0.1108(5) 0.6809(5) 0.042(2) Uani 1 d . 1
H24A H 0.4834(9) 0.0900(5) 0.7275(5) 0.051 Uiso 1 calc R 1
C25 C 0.4809(9) 0.1857(5) 0.6701(5) 0.038(2) Uani 1 d . 1
H25A H 0.4609(9) 0.2162(5) 0.7090(5) 0.046 Uiso 1 calc R 1
C26 C 0.4968(8) 0.2176(5) 0.6012(5) 0.036(2) Uani 1 d . 1
H26A H 0.4899(8) 0.2697(5) 0.5938(5) 0.044 Uiso 1 calc R 1
C31 C 0.6464(9) 0.2837(5) 0.4670(5) 0.033(2) Uani 1 d . 1
C32 C 0.6723(10) 0.3185(5) 0.4019(6) 0.045(3) Uani 1 d . 1
H32A H 0.6173(10) 0.3074(5) 0.3523(6) 0.054 Uiso 1 calc R 1
C33 C 0.7776(10) 0.3689(5) 0.4104(6) 0.046(3) Uani 1 d . 1
H33A H 0.7941(10) 0.3921(5) 0.3662(6) 0.055 Uiso 1 calc R 1
C34 C 0.8607(11) 0.3864(6) 0.4827(8) 0.065(4) Uani 1 d . 1
H34A H 0.9341(11) 0.4204(6) 0.4877(8) 0.078 Uiso 1 calc R 1
C35 C 0.8339(11) 0.3534(6) 0.5469(6) 0.053(3) Uani 1 d . 1
H35A H 0.8862(11) 0.3661(6) 0.5968(6) 0.063 Uiso 1 calc R 1
C36 C 0.7306(10) 0.3019(6) 0.5378(6) 0.047(3) Uani 1 d . 1
H36A H 0.7164(10) 0.2778(6) 0.5821(6) 0.056 Uiso 1 calc R 1
C41 C 0.6014(10) 0.1471(5) 0.3990(5) 0.042(2) Uani 1 d . 1
C42 C 0.5451(10) 0.1291(5) 0.3231(5) 0.042(2) Uani 1 d . 1
H42A H 0.4586(10) 0.1479(5) 0.2968(5) 0.050 Uiso 1 calc R 1
C43 C 0.6196(12) 0.0817(5) 0.2852(6) 0.050(3) Uani 1 d . 1
H43A H 0.5836(12) 0.0694(5) 0.2328(6) 0.060 Uiso 1 calc R 1
C44 C 0.7398(13) 0.0542(6) 0.3232(8) 0.067(4) Uani 1 d . 1
H44A H 0.7860(13) 0.0209(6) 0.2975(8) 0.081 Uiso 1 calc R 1
C45 C 0.7996(11) 0.0727(6) 0.3988(7) 0.066(3) Uani 1 d . 1
H45A H 0.8869(11) 0.0538(6) 0.4238(7) 0.079 Uiso 1 calc R 1
C46 C 0.7296(10) 0.1195(6) 0.4377(6) 0.050(3) Uani 1 d . 1
H46A H 0.7684(10) 0.1324(6) 0.4897(6) 0.059 Uiso 1 calc R 1
Ir2 Ir 0.3407(3) 0.3140(2) 0.3952(2) 0.0182(14) Uiso 0.0900(13) d P 2
Cl2 Cl 0.4593(38) 0.4362(19) 0.3913(18) 0.030(9) Uiso 0.0900(13) d P 2
Si2 Si 0.2026(24) 0.2147(11) 0.3929(12) 0.009(5) Uiso 0.0900(13) d P 2
P2 P 0.5333(27) 0.2511(16) 0.4493(14) 0.018(7) Uiso 0.0900(13) d P 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 0.0249(2) 0.0229(2) 0.0096(2) -0.0008(2) 0.00522(14) -0.0008(2)
Cl1 0.0400(14) 0.0233(12) 0.0191(12) -0.0036(9) 0.0072(10) -0.0028(10)
Si1 0.0254(14) 0.0231(14) 0.0099(12) 0.0025(10) 0.0046(11) -0.0022(11)
P1 0.029(2) 0.028(2) 0.0156(14) -0.0007(11) 0.0058(11) 0.0002(13)
N1 0.034(4) 0.031(4) 0.022(4) -0.009(3) 0.007(3) -0.001(4)
N11 0.038(4) 0.026(4) 0.015(4) -0.003(3) 0.003(3) 0.004(3)
C1 0.045(7) 0.044(7) 0.030(7) -0.009(5) 0.015(6) 0.001(5)
C2 0.058(7) 0.041(6) 0.023(5) -0.001(4) 0.017(5) 0.003(5)
C3 0.038(6) 0.046(6) 0.038(6) -0.010(5) 0.006(5) -0.004(5)
C4A 0.028(5) 0.044(6) 0.010(4) 0.001(4) 0.009(4) 0.007(4)
C4 0.035(5) 0.050(6) 0.024(5) -0.006(4) 0.009(4) 0.003(5)
C5 0.031(5) 0.050(6) 0.014(5) 0.002(4) 0.006(4) 0.009(4)
C6 0.042(6) 0.050(6) 0.028(6) 0.014(5) 0.017(5) 0.014(5)
C7 0.048(6) 0.043(6) 0.025(5) 0.008(4) 0.015(5) -0.004(5)
C8 0.023(5) 0.053(6) 0.016(5) -0.003(4) 0.006(4) 0.001(4)
C8A 0.032(5) 0.042(5) 0.008(4) 0.000(4) 0.015(4) 0.008(4)
C12 0.057(7) 0.026(5) 0.030(6) -0.002(4) 0.009(5) -0.006(4)
C13 0.048(6) 0.042(6) 0.052(7) 0.014(5) 0.026(5) -0.009(5)
C14A 0.026(5) 0.043(5) 0.021(5) 0.001(4) 0.014(4) 0.005(4)
C14 0.047(6) 0.052(6) 0.028(5) 0.013(5) 0.021(5) 0.001(5)
C15 0.059(7) 0.051(6) 0.012(5) -0.002(4) 0.014(4) 0.007(5)
C16 0.057(7) 0.044(6) 0.025(5) -0.010(4) 0.015(5) 0.000(5)
C17 0.044(6) 0.028(5) 0.037(6) 0.001(4) 0.013(5) -0.003(4)
C18A 0.029(5) 0.031(5) 0.014(4) -0.001(4) 0.004(4) 0.003(4)
C18 0.021(5) 0.037(5) 0.015(4) 0.011(4) 0.005(3) 0.004(4)
C21 0.030(5) 0.057(7) 0.016(5) 0.001(4) 0.001(4) 0.005(4)
C22 0.043(6) 0.043(6) 0.036(6) -0.007(4) 0.005(5) 0.007(5)
C23 0.047(6) 0.047(6) 0.038(6) 0.011(5) -0.002(5) -0.008(5)
C24 0.045(6) 0.055(7) 0.028(6) 0.005(5) 0.013(5) -0.002(5)
C25 0.038(6) 0.059(7) 0.018(5) -0.001(4) 0.008(4) 0.005(5)
C26 0.028(5) 0.053(6) 0.025(5) 0.002(4) 0.002(4) 0.013(4)
C31 0.035(6) 0.039(5) 0.033(6) 0.002(4) 0.021(5) 0.014(4)
C32 0.058(7) 0.046(6) 0.041(6) -0.006(5) 0.032(5) 0.001(5)
C33 0.064(8) 0.039(6) 0.049(7) -0.006(5) 0.042(6) 0.001(5)
C34 0.043(7) 0.044(7) 0.118(12) -0.001(7) 0.036(7) 0.003(5)
C35 0.055(7) 0.043(6) 0.053(7) -0.003(5) -0.001(6) 0.001(5)
C36 0.048(6) 0.052(7) 0.039(6) 0.017(5) 0.006(5) 0.002(5)
C41 0.048(6) 0.048(6) 0.035(6) -0.006(5) 0.019(5) 0.003(5)
C42 0.046(6) 0.053(6) 0.031(6) -0.004(5) 0.019(5) -0.006(5)
C43 0.075(8) 0.045(6) 0.043(7) -0.012(5) 0.040(6) -0.003(6)
C44 0.080(9) 0.056(7) 0.087(10) -0.017(7) 0.061(8) -0.001(7)
C45 0.054(7) 0.070(8) 0.080(10) -0.022(7) 0.028(7) 0.020(6)
C46 0.037(6) 0.059(7) 0.057(7) -0.005(5) 0.021(5) 0.008(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 N1 2.169(7) . ?
Ir1 P1 2.234(3) . ?
Ir1 N11 2.235(7) . ?
Ir1 Si1 2.278(2) . ?
Ir1 Cl1 2.558(2) . ?
Si1 C18 1.874(8) . ?
Si1 C1 1.884(11) . ?
Si1 C8 1.898(8) . ?
P1 C21 1.827(9) . ?
P1 C41 1.844(9) . ?
P1 C31 1.857(10) . ?
N1 C2 1.348(11) . ?
N1 C8A 1.363(10) . ?
N11 C12 1.319(10) . ?
N11 C18A 1.384(10) . ?
C2 C3 1.416(13) . ?
C3 C4 1.389(13) . ?
C4A C8A 1.409(11) . ?
C4A C5 1.412(11) . ?
C4A C4 1.417(12) . ?
C5 C6 1.355(12) . ?
C6 C7 1.409(12) . ?
C7 C8 1.393(12) . ?
C8 C8A 1.420(11) . ?
C12 C13 1.388(12) . ?
C13 C14 1.380(13) . ?
C14A C15 1.403(12) . ?
C14A C14 1.405(12) . ?
C14A C18A 1.426(11) . ?
C15 C16 1.325(12) . ?
C16 C17 1.420(12) . ?
C17 C18 1.405(11) . ?
C18A C18 1.431(11) . ?
C21 C22 1.375(12) . ?
C21 C26 1.415(12) . ?
C22 C23 1.406(13) . ?
C23 C24 1.384(13) . ?
C24 C25 1.371(13) . ?
C25 C26 1.413(12) . ?
C31 C36 1.385(13) . ?
C31 C32 1.410(12) . ?
C32 C33 1.381(13) . ?
C33 C34 1.400(15) . ?
C34 C35 1.385(15) . ?
C35 C36 1.379(13) . ?
C41 C42 1.383(12) . ?
C41 C46 1.404(13) . ?
C42 C43 1.421(12) . ?
C43 C44 1.334(15) . ?
C44 C45 1.39(2) . ?
C45 C46 1.396(13) . ?
Ir2 P2 2.26(3) . ?
Ir2 Si2 2.27(2) . ?
Ir2 Cl2 2.52(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
_geom_angle_publ_flag
N1 Ir1 P1 176.5(2) . . ?
N1 Ir1 N11 85.3(2) . . ?
P1 Ir1 N11 98.2(2) . . ?
N1 Ir1 Si1 82.3(2) . . ?
P1 Ir1 Si1 97.95(10) . . ?
N11 Ir1 Si1 84.1(2) . . ?
N1 Ir1 Cl1 91.3(2) . . ?
P1 Ir1 Cl1 88.72(10) . . ?
N11 Ir1 Cl1 90.3(2) . . ?
Si1 Ir1 Cl1 171.80(8) . . ?
C18 Si1 C1 108.4(4) . . ?
C18 Si1 C8 107.7(4) . . ?
C1 Si1 C8 106.3(5) . . ?
C18 Si1 Ir1 99.9(3) . . ?
C1 Si1 Ir1 132.8(4) . . ?
C8 Si1 Ir1 99.7(3) . . ?
C21 P1 C41 105.8(4) . . ?
C21 P1 C31 104.1(4) . . ?
C41 P1 C31 95.6(4) . . ?
C21 P1 Ir1 111.0(3) . . ?
C41 P1 Ir1 117.5(3) . . ?
C31 P1 Ir1 120.7(3) . . ?
C2 N1 C8A 117.5(8) . . ?
C2 N1 Ir1 121.4(6) . . ?
C8A N1 Ir1 120.8(5) . . ?
C12 N11 C18A 119.8(7) . . ?
C12 N11 Ir1 122.6(6) . . ?
C18A N11 Ir1 117.2(5) . . ?
N1 C2 C3 123.6(9) . . ?
C4 C3 C2 117.9(9) . . ?
C8A C4A C5 120.0(8) . . ?
C8A C4A C4 117.9(8) . . ?
C5 C4A C4 122.0(8) . . ?
C3 C4 C4A 119.6(8) . . ?
C6 C5 C4A 119.2(8) . . ?
C5 C6 C7 122.2(9) . . ?
C8 C7 C6 119.6(9) . . ?
C7 C8 C8A 119.0(8) . . ?
C7 C8 Si1 124.6(7) . . ?
C8A C8 Si1 116.3(6) . . ?
N1 C8A C4A 122.9(8) . . ?
N1 C8A C8 117.4(7) . . ?
C4A C8A C8 119.8(8) . . ?
N11 C12 C13 123.0(8) . . ?
C14 C13 C12 119.3(8) . . ?
C15 C14A C14 123.3(8) . . ?
C15 C14A C18A 118.3(8) . . ?
C14 C14A C18A 118.4(8) . . ?
C13 C14 C14A 119.5(8) . . ?
C16 C15 C14A 122.8(8) . . ?
C15 C16 C17 119.2(8) . . ?
C18 C17 C16 122.9(8) . . ?
N11 C18A C14A 119.9(7) . . ?
N11 C18A C18 118.9(7) . . ?
C14A C18A C18 121.1(7) . . ?
C17 C18 C18A 115.8(7) . . ?
C17 C18 Si1 125.9(6) . . ?
C18A C18 Si1 118.3(6) . . ?
C22 C21 C26 119.3(8) . . ?
C22 C21 P1 122.3(7) . . ?
C26 C21 P1 117.5(7) . . ?
C21 C22 C23 121.5(9) . . ?
C24 C23 C22 118.5(9) . . ?
C25 C24 C23 121.7(9) . . ?
C24 C25 C26 120.0(9) . . ?
C25 C26 C21 119.0(9) . . ?
C36 C31 C32 117.3(9) . . ?
C36 C31 P1 125.8(7) . . ?
C32 C31 P1 116.6(7) . . ?
C33 C32 C31 120.0(10) . . ?
C32 C33 C34 121.4(10) . . ?
C35 C34 C33 118.8(10) . . ?
C36 C35 C34 119.4(10) . . ?
C35 C36 C31 123.1(9) . . ?
C42 C41 C46 120.6(9) . . ?
C42 C41 P1 119.9(7) . . ?
C46 C41 P1 119.4(7) . . ?
C41 C42 C43 118.6(9) . . ?
C44 C43 C42 120.2(10) . . ?
C43 C44 C45 122.3(10) . . ?
C44 C45 C46 119.0(11) . . ?
C45 C46 C41 119.2(10) . . ?
P2 Ir2 Si2 94.1(9) . . ?
P2 Ir2 Cl2 95.0(12) . . ?
Si2 Ir2 Cl2 170.8(10) . . ?

_refine_diff_density_max    1.040
_refine_diff_density_min   -2.511
_refine_diff_density_rms    0.176

#---------------------------------------------------------------------

data_Compound_5
_database_code_CSD                164006
_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C81 H67 B Cl3 F20 Ir2 N4 O0.50 Si2'
_chemical_formula_weight          2042.13
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
'N'  'N'   0.0061   0.0033
'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'
'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'
'O'  'O'   0.0106   0.0060
'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                    15.42110(10)
_cell_length_b                    15.85440(10)
_cell_length_c                    15.9441(2)
_cell_angle_alpha                 96.8100(10)
_cell_angle_beta                  90.7870(10)
_cell_angle_gamma                 91.6310(10)
_cell_volume                      3868.56(6)
_cell_formula_units_Z             2
_cell_measurement_temperature     152(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        prism
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.14
_exptl_crystal_size_min           0.12
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.753
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              2006
_exptl_absorpt_coefficient_mu     3.668
_exptl_absorpt_correction_type    SADABS
_exptl_absorpt_correction_T_min   0.472
_exptl_absorpt_correction_T_max   0.801

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       152(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        ?
_diffrn_measurement_method        ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             19594
_diffrn_reflns_av_R_equivalents   0.0384
_diffrn_reflns_av_sigmaI/netI     0.0617
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          1.71
_diffrn_reflns_theta_max          24.73
_reflns_number_total              12294
_reflns_number_observed           9090
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
Refinement on F^2^ for ALL reflections except for 16 with very negative
F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses 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 observed
criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0660P)^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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          12278
_refine_ls_number_parameters      1018
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0628
_refine_ls_R_factor_obs           0.0413
_refine_ls_wR_factor_all          0.1216
_refine_ls_wR_factor_obs          0.1011
_refine_ls_goodness_of_fit_all    0.976
_refine_ls_goodness_of_fit_obs    1.081
_refine_ls_restrained_S_all       1.102
_refine_ls_restrained_S_obs       1.081
_refine_ls_shift/esd_max          -0.005
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ir1 Ir 0.67421(2) 0.78757(2) 0.09288(2) 0.01754(9) Uani 1 d . .
Ir2 Ir 0.52632(2) 0.60029(2) 0.22279(2) 0.01818(9) Uani 1 d . .
Cl1 Cl 0.60105(11) 0.75365(11) 0.23410(11) 0.0224(4) Uani 1 d . .
Si1 Si 0.72637(13) 0.82764(12) -0.02871(12) 0.0201(4) Uani 1 d . .
Si2 Si 0.47133(13) 0.46625(12) 0.22423(13) 0.0217(5) Uani 1 d . .
F1 F 0.7975(3) 0.8105(3) 0.6971(3) 0.0421(12) Uani 1 d . .
F2 F 0.6505(3) 0.8521(3) 0.6264(3) 0.0508(14) Uani 1 d . .
F3 F 0.6374(3) 0.8549(3) 0.4561(3) 0.0402(12) Uani 1 d . .
F4 F 0.7742(3) 0.8051(3) 0.3584(3) 0.0358(11) Uani 1 d . .
F5 F 0.9185(3) 0.7574(3) 0.4247(2) 0.0301(10) Uani 1 d . .
F11 F 0.8124(3) 0.6361(3) 0.6456(3) 0.0371(11) Uani 1 d . .
F12 F 0.8047(3) 0.5407(3) 0.7707(3) 0.0422(12) Uani 1 d . .
F13 F 0.9320(3) 0.5491(3) 0.8896(3) 0.0403(12) Uani 1 d . .
F14 F 1.0723(3) 0.6579(3) 0.8798(3) 0.0460(13) Uani 1 d . .
F15 F 1.0815(3) 0.7542(3) 0.7553(3) 0.0324(11) Uani 1 d . .
F21 F 1.1560(3) 0.7868(3) 0.5997(3) 0.0334(11) Uani 1 d . .
F22 F 1.2567(3) 0.6940(3) 0.4974(3) 0.0549(15) Uani 1 d . .
F23 F 1.1910(3) 0.5590(3) 0.3908(3) 0.0544(14) Uani 1 d . .
F24 F 1.0177(3) 0.5189(3) 0.3937(3) 0.0439(13) Uani 1 d . .
F25 F 0.9149(3) 0.6083(2) 0.4997(3) 0.0321(10) Uani 1 d . .
F31 F 0.9472(3) 0.8674(3) 0.7883(3) 0.0325(11) Uani 1 d . .
F32 F 0.9977(3) 1.0285(3) 0.8241(3) 0.0442(13) Uani 1 d . .
F33 F 1.0763(3) 1.1132(3) 0.7060(3) 0.0483(13) Uani 1 d . .
F34 F 1.1002(3) 1.0321(3) 0.5481(3) 0.0398(12) Uani 1 d . .
F35 F 1.0427(3) 0.8739(3) 0.5076(3) 0.0309(10) Uani 1 d . .
N1 N 0.5616(4) 0.8489(3) 0.0558(4) 0.0210(13) Uani 1 d . .
N11 N 0.7219(4) 0.9135(3) 0.1493(4) 0.0200(13) Uani 1 d . .
N21 N 0.4870(4) 0.6179(4) 0.3552(4) 0.0233(14) Uani 1 d . .
N31 N 0.6388(4) 0.5470(3) 0.2705(3) 0.0205(13) Uani 1 d . .
C1 C 0.7958(5) 0.7693(4) -0.1093(4) 0.027(2) Uani 1 d . .
H1A H 0.7677(5) 0.7144(4) -0.1299(4) 0.041 Uiso 1 calc R .
H1B H 0.8524(5) 0.7601(4) -0.0839(4) 0.041 Uiso 1 calc R .
H1C H 0.8037(5) 0.8029(4) -0.1567(4) 0.041 Uiso 1 calc R .
C2 C 0.4981(5) 0.8680(4) 0.1091(5) 0.025(2) Uani 1 d . .
H2 H 0.5067(5) 0.8599(4) 0.1667(5) 0.030 Uiso 1 calc R .
C3 C 0.4184(5) 0.8998(4) 0.0846(5) 0.031(2) Uani 1 d . .
H3 H 0.3750(5) 0.9126(4) 0.1255(5) 0.037 Uiso 1 calc R .
C4A C 0.4709(5) 0.8963(4) -0.0557(5) 0.026(2) Uani 1 d . .
C4 C 0.4034(5) 0.9121(4) 0.0036(5) 0.028(2) Uani 1 d . .
H4 H 0.3488(5) 0.9309(4) -0.0136(5) 0.034 Uiso 1 calc R .
C5 C 0.4615(5) 0.9094(5) -0.1403(5) 0.033(2) Uani 1 d . .
H5 H 0.4081(5) 0.9283(5) -0.1605(5) 0.039 Uiso 1 calc R .
C6 C 0.5294(6) 0.8951(5) -0.1944(5) 0.036(2) Uani 1 d . .
H6 H 0.5223(6) 0.9029(5) -0.2522(5) 0.044 Uiso 1 calc R .
C7 C 0.6096(5) 0.8690(5) -0.1645(5) 0.031(2) Uani 1 d . .
H7 H 0.6565(5) 0.8611(5) -0.2024(5) 0.037 Uiso 1 calc R .
C8 C 0.6213(5) 0.8545(4) -0.0816(5) 0.024(2) Uani 1 d . .
C8A C 0.5514(5) 0.8664(4) -0.0281(4) 0.022(2) Uani 1 d . .
C11 C 0.3982(5) 0.3964(4) 0.1486(5) 0.030(2) Uani 1 d . .
H11A H 0.3432(5) 0.4245(4) 0.1418(5) 0.046 Uiso 1 calc R .
H11B H 0.3870(5) 0.3421(4) 0.1707(5) 0.046 Uiso 1 calc R .
H11C H 0.4262(5) 0.3860(4) 0.0936(5) 0.046 Uiso 1 calc R .
C12 C 0.7102(5) 0.9416(4) 0.2294(5) 0.024(2) Uani 1 d . .
H12 H 0.6788(5) 0.9062(4) 0.2632(5) 0.029 Uiso 1 calc R .
C13 C 0.7418(5) 1.0209(4) 0.2672(5) 0.028(2) Uani 1 d . .
H13 H 0.7321(5) 1.0382(4) 0.3253(5) 0.034 Uiso 1 calc R .
C14A C 0.7998(5) 1.0462(4) 0.1334(5) 0.026(2) Uani 1 d . .
C14 C 0.7865(5) 1.0731(5) 0.2200(5) 0.028(2) Uani 1 d . .
H14 H 0.8086(5) 1.1270(5) 0.2450(5) 0.033 Uiso 1 calc R .
C15 C 0.8461(5) 1.0973(5) 0.0799(5) 0.035(2) Uani 1 d . .
H15 H 0.8675(5) 1.1525(5) 0.1014(5) 0.043 Uiso 1 calc R .
C16 C 0.8594(6) 1.0662(5) -0.0024(6) 0.043(2) Uani 1 d . .
H16 H 0.8916(6) 1.0993(5) -0.0377(6) 0.052 Uiso 1 calc R .
C17 C 0.8257(5) 0.9856(5) -0.0350(5) 0.031(2) Uani 1 d . .
H17 H 0.8358(5) 0.9658(5) -0.0926(5) 0.037 Uiso 1 calc R .
C18A C 0.7657(4) 0.9649(4) 0.0980(4) 0.018(2) Uani 1 d . .
C18 C 0.7789(5) 0.9341(4) 0.0121(5) 0.024(2) Uani 1 d . .
C22 C 0.5043(5) 0.6886(4) 0.4055(5) 0.025(2) Uani 1 d . .
H22 H 0.5351(5) 0.7333(4) 0.3830(5) 0.030 Uiso 1 calc R .
C23 C 0.4802(5) 0.7016(5) 0.4897(5) 0.028(2) Uani 1 d . .
H23 H 0.4944(5) 0.7540(5) 0.5231(5) 0.034 Uiso 1 calc R .
C24 C 0.4364(5) 0.6392(5) 0.5238(5) 0.028(2) Uani 1 d . .
H24 H 0.4196(5) 0.6470(5) 0.5812(5) 0.034 Uiso 1 calc R .
C24A C 0.4161(5) 0.5623(5) 0.4725(5) 0.024(2) Uani 1 d . .
C25 C 0.3688(5) 0.4953(5) 0.5027(5) 0.031(2) Uani 1 d . .
H25 H 0.3500(5) 0.5010(5) 0.5595(5) 0.037 Uiso 1 calc R .
C26 C 0.3497(5) 0.4221(5) 0.4510(5) 0.032(2) Uani 1 d . .
H26 H 0.3168(5) 0.3777(5) 0.4716(5) 0.038 Uiso 1 calc R .
C27 C 0.3786(5) 0.4122(5) 0.3671(5) 0.024(2) Uani 1 d . .
H27 H 0.3655(5) 0.3605(5) 0.3322(5) 0.029 Uiso 1 calc R .
C28 C 0.4244(4) 0.4743(4) 0.3349(5) 0.024(2) Uani 1 d . .
C28A C 0.4432(4) 0.5523(4) 0.3875(4) 0.022(2) Uani 1 d . .
C32 C 0.7045(5) 0.5957(5) 0.3054(5) 0.027(2) Uani 1 d . .
H32 H 0.6982(5) 0.6556(5) 0.3122(5) 0.033 Uiso 1 calc R .
C33 C 0.7823(5) 0.5636(5) 0.3325(5) 0.031(2) Uani 1 d . .
H33 H 0.8264(5) 0.6014(5) 0.3585(5) 0.037 Uiso 1 calc R .
C34A C 0.7270(5) 0.4241(5) 0.2863(5) 0.029(2) Uani 1 d . .
C34 C 0.7949(5) 0.4786(5) 0.3219(5) 0.035(2) Uani 1 d . .
H34 H 0.8484(5) 0.4564(5) 0.3381(5) 0.043 Uiso 1 calc R .
C35 C 0.7320(6) 0.3344(5) 0.2729(6) 0.041(2) Uani 1 d . .
H35 H 0.7846(6) 0.3085(5) 0.2857(6) 0.049 Uiso 1 calc R .
C36 C 0.6633(6) 0.2850(5) 0.2420(6) 0.044(2) Uani 1 d . .
H36 H 0.6689(6) 0.2251(5) 0.2327(6) 0.053 Uiso 1 calc R .
C37 C 0.5837(5) 0.3204(5) 0.2235(5) 0.034(2) Uani 1 d . .
H37 H 0.5357(5) 0.2841(5) 0.2039(5) 0.041 Uiso 1 calc R .
C38 C 0.5745(5) 0.4079(4) 0.2334(5) 0.023(2) Uani 1 d . .
C38A C 0.6475(5) 0.4580(4) 0.2628(4) 0.023(2) Uani 1 d . .
C40 C 0.7484(5) 0.6761(4) 0.1112(5) 0.021(2) Uani 1 d . .
H40 H 0.7228(5) 0.6451(4) 0.1565(5) 0.025 Uiso 1 calc R .
C41 C 0.7955(4) 0.7502(4) 0.1462(5) 0.023(2) Uani 1 d . .
H41 H 0.7949(4) 0.7571(4) 0.2094(5) 0.028 Uiso 1 calc R .
C42 C 0.8814(5) 0.7792(4) 0.1134(5) 0.026(2) Uani 1 d . .
H42A H 0.8877(5) 0.8416(4) 0.1271(5) 0.031 Uiso 1 calc R .
H42B H 0.8807(5) 0.7662(4) 0.0511(5) 0.031 Uiso 1 calc R .
C43 C 0.9600(5) 0.7385(5) 0.1490(5) 0.032(2) Uani 1 d . .
H43A H 0.9556(5) 0.7442(5) 0.2113(5) 0.038 Uiso 1 calc R .
H43B H 1.0127(5) 0.7711(5) 0.1355(5) 0.038 Uiso 1 calc R .
C44 C 0.9726(5) 0.6433(5) 0.1169(6) 0.036(2) Uani 1 d . .
H44A H 0.9724(5) 0.6366(5) 0.0544(6) 0.043 Uiso 1 calc R .
H44B H 1.0304(5) 0.6270(5) 0.1363(6) 0.043 Uiso 1 calc R .
C45 C 0.9036(5) 0.5815(5) 0.1461(5) 0.033(2) Uani 1 d . .
H45A H 0.9336(5) 0.5326(5) 0.1653(5) 0.039 Uiso 1 calc R .
H45B H 0.8740(5) 0.6107(5) 0.1955(5) 0.039 Uiso 1 calc R .
C46 C 0.8348(5) 0.5473(5) 0.0800(5) 0.031(2) Uani 1 d . .
H46A H 0.7934(5) 0.5099(5) 0.1063(5) 0.037 Uiso 1 calc R .
H46B H 0.8635(5) 0.5118(5) 0.0338(5) 0.037 Uiso 1 calc R .
C47 C 0.7832(5) 0.6151(4) 0.0412(5) 0.024(2) Uani 1 d . .
H47A H 0.8214(5) 0.6461(4) 0.0050(5) 0.029 Uiso 1 calc R .
H47B H 0.7347(5) 0.5877(4) 0.0057(5) 0.029 Uiso 1 calc R .
C50 C 0.4479(5) 0.6470(4) 0.1246(5) 0.024(2) Uani 1 d . .
H50 H 0.4747(5) 0.6993(4) 0.1052(5) 0.029 Uiso 1 calc R .
C51 C 0.4072(5) 0.6650(5) 0.2030(5) 0.026(2) Uani 1 d . .
H51A H 0.4127(5) 0.7268(5) 0.2245(5) 0.031 Uiso 1 calc R .
C52 C 0.3208(5) 0.6270(5) 0.2247(5) 0.028(2) Uani 1 d . .
H52A H 0.3193(5) 0.6242(5) 0.2864(5) 0.033 Uiso 1 calc R .
H52B H 0.3148(5) 0.5682(5) 0.1960(5) 0.033 Uiso 1 calc R .
C53 C 0.2437(6) 0.6780(6) 0.1989(6) 0.050(3) Uani 1 d . .
C54 C 0.2261(10) 0.6537(10) 0.0921(10) 0.029(4) Uiso 0.50 d P .
H54A H 0.2286(10) 0.5912(10) 0.0782(10) 0.035 Uiso 0.50 calc PR .
H54B H 0.1665(10) 0.6700(10) 0.0785(10) 0.035 Uiso 0.50 calc PR .
C55 C 0.2882(11) 0.6949(11) 0.0356(10) 0.034(4) Uiso 0.50 d P .
H55A H 0.2545(11) 0.7193(11) -0.0085(10) 0.041 Uiso 0.50 calc PR .
H55B H 0.3205(11) 0.7422(11) 0.0696(10) 0.041 Uiso 0.50 calc PR .
C54A C 0.2455(12) 0.7158(12) 0.1237(11) 0.047(5) Uiso 0.50 d P .
H54C H 0.2970(12) 0.7547(12) 0.1247(11) 0.056 Uiso 0.50 calc PR .
H54D H 0.1932(12) 0.7500(12) 0.1199(11) 0.056 Uiso 0.50 calc PR .
C55A C 0.2488(12) 0.6472(12) 0.0427(12) 0.043(5) Uiso 0.50 d P .
H55C H 0.2061(12) 0.6622(12) 0.0004(12) 0.052 Uiso 0.50 calc PR .
H55D H 0.2304(12) 0.5912(12) 0.0592(12) 0.052 Uiso 0.50 calc PR .
C56 C 0.3483(6) 0.6376(6) -0.0041(6) 0.046(2) Uani 1 d . .
C57 C 0.4074(5) 0.5890(5) 0.0521(5) 0.029(2) Uani 1 d . .
H57A H 0.3726(5) 0.5435(5) 0.0745(5) 0.035 Uiso 1 calc R .
H57B H 0.4538(5) 0.5618(5) 0.0172(5) 0.035 Uiso 1 calc R .
C100 C 0.8665(4) 0.7792(4) 0.5666(4) 0.019(2) Uani 1 d . .
C101 C 0.7953(5) 0.8058(5) 0.6117(5) 0.030(2) Uani 1 d . .
C102 C 0.7177(5) 0.8293(5) 0.5770(5) 0.031(2) Uani 1 d . .
C103 C 0.7114(5) 0.8298(5) 0.4916(5) 0.030(2) Uani 1 d . .
C104 C 0.7801(5) 0.8050(4) 0.4430(5) 0.028(2) Uani 1 d . .
C105 C 0.8549(5) 0.7801(4) 0.4797(5) 0.025(2) Uani 1 d . .
C110 C 0.9455(4) 0.7020(4) 0.6939(4) 0.018(2) Uani 1 d . .
C111 C 0.8790(5) 0.6438(4) 0.7020(5) 0.023(2) Uani 1 d . .
C112 C 0.8741(5) 0.5938(4) 0.7654(5) 0.029(2) Uani 1 d . .
C113 C 0.9384(5) 0.5968(4) 0.8257(5) 0.027(2) Uani 1 d . .
C114 C 1.0080(5) 0.6520(5) 0.8206(4) 0.027(2) Uani 1 d . .
C115 C 1.0104(5) 0.7010(4) 0.7563(5) 0.023(2) Uani 1 d . .
C120 C 1.0270(5) 0.7054(4) 0.5543(4) 0.022(2) Uani 1 d . .
C121 C 1.1164(5) 0.7207(5) 0.5503(5) 0.026(2) Uani 1 d . .
C122 C 1.1713(5) 0.6725(5) 0.4976(5) 0.036(2) Uani 1 d . .
C123 C 1.1384(6) 0.6050(5) 0.4445(5) 0.034(2) Uani 1 d . .
C124 C 1.0517(5) 0.5844(5) 0.4462(5) 0.031(2) Uani 1 d . .
C125 C 1.0000(5) 0.6334(5) 0.5012(5) 0.025(2) Uani 1 d . .
C130 C 0.9938(4) 0.8591(4) 0.6453(4) 0.020(2) Uani 1 d . .
C131 C 0.9842(5) 0.9046(4) 0.7245(5) 0.024(2) Uani 1 d . .
C132 C 1.0099(5) 0.9891(5) 0.7454(5) 0.031(2) Uani 1 d . .
C133 C 1.0479(5) 1.0327(4) 0.6863(5) 0.028(2) Uani 1 d . .
C134 C 1.0596(5) 0.9915(5) 0.6070(5) 0.026(2) Uani 1 d . .
C135 C 1.0319(5) 0.9078(5) 0.5884(5) 0.025(2) Uani 1 d . .
B1 B 0.9581(5) 0.7607(5) 0.6166(5) 0.018(2) Uiso 1 d . .
Cl2 Cl 0.7793(4) 1.0380(5) 0.7260(4) 0.106(3) Uani 0.576(5) d P .
Cl3 Cl 0.7356(12) 1.0726(12) 0.5583(12) 0.147(6) Uiso 0.288(3) d P .
Cl3A Cl 0.8669(14) 1.1521(14) 0.6731(13) 0.176(8) Uiso 0.288(3) d P .
C999 C 0.8156(16) 1.0657(15) 0.6423(15) 0.094(7) Uiso 0.576(5) d P .
Cl4 Cl 0.4720(8) 0.9154(6) 0.3468(6) 0.130(5) Uani 0.424(5) d P .
Cl5 Cl 0.5524(10) 1.0542(11) 0.4185(9) 0.220(8) Uani 0.424(5) d P .
C998 C 0.4291(32) 0.9526(32) 0.4168(33) 0.163(18) Uiso 0.424(5) d P .
C990 C 0.6341(16) 1.0880(15) 0.4877(15) 0.072(7) Uiso 0.50 d P .
C991 C 0.7607(19) 1.1413(19) 0.5996(19) 0.098(9) Uiso 0.50 d P .

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 0.0176(2) 0.01482(15) 0.0198(2) 0.00063(12) -0.00142(12) 0.00000(12)
Ir2 0.0178(2) 0.0174(2) 0.0192(2) 0.00231(12) -0.00140(12) -0.00139(12)
Cl1 0.0218(10) 0.0205(9) 0.0249(10) 0.0043(7) -0.0007(7) -0.0035(7)
Si1 0.0223(11) 0.0172(10) 0.0207(11) 0.0016(8) -0.0001(9) -0.0001(8)
Si2 0.0231(11) 0.0188(10) 0.0228(11) 0.0010(8) -0.0034(9) 0.0002(9)
F1 0.033(3) 0.070(3) 0.022(3) -0.002(2) 0.001(2) 0.019(2)
F2 0.035(3) 0.079(4) 0.038(3) -0.001(3) -0.001(2) 0.029(3)
F3 0.029(3) 0.050(3) 0.041(3) 0.002(2) -0.014(2) 0.010(2)
F4 0.036(3) 0.050(3) 0.021(2) 0.006(2) -0.011(2) 0.000(2)
F5 0.028(2) 0.039(3) 0.023(2) 0.005(2) -0.001(2) 0.002(2)
F11 0.030(3) 0.042(3) 0.038(3) 0.004(2) -0.007(2) -0.017(2)
F12 0.043(3) 0.031(3) 0.052(3) 0.007(2) 0.013(2) -0.012(2)
F13 0.054(3) 0.033(3) 0.037(3) 0.016(2) 0.010(2) 0.012(2)
F14 0.043(3) 0.057(3) 0.041(3) 0.020(3) -0.016(2) 0.000(3)
F15 0.022(2) 0.037(2) 0.039(3) 0.012(2) -0.010(2) -0.007(2)
F21 0.020(2) 0.036(3) 0.042(3) -0.003(2) -0.001(2) -0.001(2)
F22 0.025(3) 0.066(4) 0.071(4) -0.008(3) 0.011(3) 0.009(3)
F23 0.051(3) 0.052(3) 0.057(3) -0.014(3) 0.018(3) 0.020(3)
F24 0.058(3) 0.026(2) 0.043(3) -0.014(2) 0.004(2) 0.005(2)
F25 0.030(3) 0.024(2) 0.039(3) -0.005(2) 0.001(2) -0.005(2)
F31 0.042(3) 0.026(2) 0.028(2) -0.002(2) 0.010(2) -0.006(2)
F32 0.062(3) 0.030(2) 0.037(3) -0.013(2) 0.009(2) -0.006(2)
F33 0.070(4) 0.020(2) 0.053(3) 0.000(2) 0.002(3) -0.012(2)
F34 0.051(3) 0.030(2) 0.040(3) 0.013(2) 0.001(2) -0.011(2)
F35 0.040(3) 0.029(2) 0.023(2) 0.001(2) 0.002(2) -0.006(2)
N1 0.020(3) 0.017(3) 0.025(3) -0.002(3) -0.001(3) -0.008(3)
N11 0.015(3) 0.020(3) 0.026(4) 0.005(3) -0.001(3) 0.003(3)
N21 0.020(3) 0.021(3) 0.030(4) 0.005(3) 0.001(3) 0.002(3)
N31 0.023(3) 0.020(3) 0.017(3) 0.001(3) 0.003(3) -0.003(3)
C1 0.036(5) 0.023(4) 0.021(4) -0.001(3) 0.002(3) 0.005(3)
C2 0.021(4) 0.017(4) 0.036(5) 0.003(3) 0.001(3) -0.005(3)
C3 0.024(4) 0.025(4) 0.044(5) 0.003(4) 0.002(4) 0.005(3)
C4A 0.024(4) 0.017(4) 0.035(5) 0.002(3) -0.008(4) -0.006(3)
C4 0.021(4) 0.018(4) 0.047(5) 0.009(4) -0.006(4) 0.003(3)
C5 0.032(5) 0.026(4) 0.040(5) 0.003(4) -0.014(4) 0.001(4)
C6 0.049(6) 0.033(5) 0.029(5) 0.009(4) -0.018(4) -0.001(4)
C7 0.037(5) 0.031(4) 0.023(4) 0.001(3) -0.009(4) -0.002(4)
C8 0.027(4) 0.018(4) 0.025(4) 0.002(3) -0.004(3) -0.003(3)
C8A 0.024(4) 0.016(4) 0.025(4) 0.001(3) -0.010(3) -0.003(3)
C11 0.036(5) 0.019(4) 0.035(5) 0.002(3) -0.005(4) -0.005(3)
C12 0.024(4) 0.025(4) 0.025(4) 0.007(3) -0.002(3) 0.000(3)
C13 0.030(5) 0.023(4) 0.028(4) -0.005(3) -0.010(4) 0.002(3)
C14A 0.019(4) 0.019(4) 0.038(5) 0.001(3) -0.005(3) 0.001(3)
C14 0.029(4) 0.019(4) 0.033(5) -0.005(3) -0.012(4) 0.001(3)
C15 0.032(5) 0.025(4) 0.047(6) -0.003(4) -0.002(4) -0.009(4)
C16 0.049(6) 0.038(5) 0.045(6) 0.016(4) 0.005(4) -0.016(4)
C17 0.034(5) 0.031(4) 0.029(5) 0.007(4) 0.004(4) -0.008(4)
C18A 0.012(4) 0.015(3) 0.027(4) 0.003(3) -0.004(3) 0.003(3)
C18 0.019(4) 0.018(4) 0.035(5) 0.000(3) 0.002(3) 0.001(3)
C22 0.021(4) 0.021(4) 0.034(5) 0.008(3) -0.002(3) -0.001(3)
C23 0.033(5) 0.027(4) 0.023(4) -0.005(3) 0.002(3) 0.009(4)
C24 0.024(4) 0.036(5) 0.024(4) 0.000(4) 0.002(3) 0.003(4)
C24A 0.018(4) 0.029(4) 0.025(4) 0.005(3) -0.001(3) 0.005(3)
C25 0.021(4) 0.048(5) 0.027(4) 0.019(4) -0.001(3) 0.004(4)
C26 0.021(4) 0.032(4) 0.042(5) 0.009(4) -0.005(4) -0.011(4)
C27 0.019(4) 0.029(4) 0.028(4) 0.016(3) -0.001(3) -0.004(3)
C28 0.013(4) 0.023(4) 0.035(5) 0.000(3) -0.006(3) 0.005(3)
C28A 0.014(4) 0.026(4) 0.026(4) 0.008(3) -0.001(3) -0.002(3)
C32 0.026(4) 0.029(4) 0.027(4) 0.005(3) -0.003(3) -0.006(4)
C33 0.023(4) 0.041(5) 0.029(4) 0.010(4) 0.000(3) -0.005(4)
C34A 0.026(4) 0.035(4) 0.027(4) 0.005(4) 0.000(3) 0.006(4)
C34 0.025(5) 0.046(5) 0.038(5) 0.016(4) 0.000(4) 0.005(4)
C35 0.032(5) 0.038(5) 0.054(6) 0.005(4) -0.004(4) 0.016(4)
C36 0.037(5) 0.029(5) 0.063(6) -0.005(4) -0.011(5) 0.007(4)
C37 0.038(5) 0.024(4) 0.039(5) -0.002(4) -0.004(4) 0.003(4)
C38 0.021(4) 0.025(4) 0.024(4) 0.005(3) 0.000(3) 0.002(3)
C38A 0.030(4) 0.018(4) 0.020(4) 0.004(3) 0.001(3) 0.000(3)
C40 0.025(4) 0.009(3) 0.028(4) 0.006(3) -0.007(3) -0.001(3)
C41 0.018(4) 0.026(4) 0.025(4) 0.002(3) 0.001(3) 0.001(3)
C42 0.026(4) 0.020(4) 0.032(4) 0.001(3) -0.003(3) 0.001(3)
C43 0.022(4) 0.028(4) 0.045(5) -0.001(4) -0.011(4) 0.001(3)
C44 0.025(5) 0.032(5) 0.048(5) -0.002(4) -0.006(4) 0.006(4)
C45 0.034(5) 0.025(4) 0.040(5) 0.005(4) -0.002(4) 0.011(4)
C46 0.035(5) 0.022(4) 0.035(5) -0.002(4) 0.003(4) 0.004(4)
C47 0.027(4) 0.019(4) 0.027(4) 0.000(3) -0.004(3) 0.004(3)
C50 0.024(4) 0.023(4) 0.026(4) 0.007(3) -0.002(3) -0.003(3)
C51 0.026(4) 0.021(4) 0.031(5) 0.005(3) -0.003(3) -0.007(3)
C52 0.020(4) 0.034(4) 0.030(4) 0.007(4) 0.000(3) 0.001(3)
C53 0.027(5) 0.060(6) 0.066(7) 0.021(5) 0.001(5) 0.014(5)
C56 0.052(6) 0.045(5) 0.041(5) 0.008(4) -0.027(5) 0.004(5)
C57 0.037(5) 0.024(4) 0.024(4) -0.005(3) -0.004(4) 0.000(4)
C100 0.020(4) 0.017(3) 0.021(4) 0.000(3) -0.005(3) 0.000(3)
C101 0.039(5) 0.034(4) 0.016(4) -0.001(3) -0.006(4) 0.006(4)
C102 0.020(4) 0.041(5) 0.034(5) 0.004(4) 0.000(4) 0.016(4)
C103 0.023(4) 0.034(4) 0.031(5) 0.000(4) -0.007(4) 0.002(4)
C104 0.037(5) 0.022(4) 0.024(4) 0.004(3) -0.010(4) -0.009(4)
C105 0.023(4) 0.017(4) 0.033(5) 0.000(3) 0.005(3) 0.000(3)
C110 0.018(4) 0.016(3) 0.019(4) -0.005(3) 0.003(3) 0.001(3)
C111 0.024(4) 0.018(4) 0.026(4) -0.003(3) -0.002(3) 0.000(3)
C112 0.026(4) 0.019(4) 0.041(5) 0.000(4) 0.011(4) -0.001(3)
C113 0.038(5) 0.020(4) 0.026(4) 0.003(3) 0.011(4) 0.006(4)
C114 0.030(5) 0.029(4) 0.021(4) 0.002(3) -0.003(3) 0.011(4)
C115 0.020(4) 0.021(4) 0.029(4) 0.004(3) -0.001(3) -0.006(3)
C120 0.024(4) 0.019(4) 0.024(4) 0.004(3) -0.001(3) 0.001(3)
C121 0.026(4) 0.030(4) 0.022(4) 0.002(3) -0.005(3) 0.001(3)
C122 0.016(4) 0.045(5) 0.049(5) 0.006(4) 0.008(4) 0.009(4)
C123 0.039(5) 0.035(5) 0.029(5) -0.003(4) 0.012(4) 0.010(4)
C124 0.044(5) 0.023(4) 0.028(5) 0.001(3) 0.006(4) 0.005(4)
C125 0.020(4) 0.028(4) 0.030(4) 0.008(3) 0.001(3) 0.007(3)
C130 0.019(4) 0.022(4) 0.019(4) -0.001(3) -0.001(3) 0.005(3)
C131 0.021(4) 0.023(4) 0.027(4) 0.003(3) -0.001(3) 0.000(3)
C132 0.035(5) 0.021(4) 0.033(5) -0.008(4) 0.000(4) 0.000(4)
C133 0.028(5) 0.014(4) 0.043(5) 0.006(4) -0.004(4) -0.005(3)
C134 0.026(4) 0.023(4) 0.029(4) 0.006(3) -0.003(3) -0.001(3)
C135 0.022(4) 0.025(4) 0.025(4) -0.001(3) -0.005(3) -0.001(3)
Cl2 0.083(4) 0.135(6) 0.108(5) 0.041(4) 0.027(4) 0.036(4)
Cl4 0.201(12) 0.106(7) 0.080(6) -0.004(5) -0.040(7) 0.072(7)
Cl5 0.188(14) 0.271(18) 0.197(14) -0.030(13) -0.017(11) 0.163(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
Ir1 N1 2.125(6) . ?
Ir1 C41 2.171(7) . ?
Ir1 C40 2.179(6) . ?
Ir1 N11 2.192(6) . ?
Ir1 Si1 2.262(2) . ?
Ir1 Cl1 2.637(2) . ?
Ir2 N31 2.122(6) . ?
Ir2 C51 2.166(7) . ?
Ir2 C50 2.176(7) . ?
Ir2 N21 2.193(6) . ?
Ir2 Si2 2.268(2) . ?
Ir2 Cl1 2.646(2) . ?
Si1 C1 1.861(7) . ?
Si1 C18 1.890(7) . ?
Si1 C8 1.898(7) . ?
Si2 C38 1.875(7) . ?
Si2 C11 1.879(7) . ?
Si2 C28 1.909(8) . ?
F1 C101 1.355(8) . ?
F2 C102 1.341(8) . ?
F3 C103 1.357(8) . ?
F4 C104 1.351(8) . ?
F5 C105 1.352(8) . ?
F11 C111 1.348(8) . ?
F12 C112 1.353(8) . ?
F13 C113 1.342(8) . ?
F14 C114 1.353(8) . ?
F15 C115 1.366(8) . ?
F21 C121 1.359(8) . ?
F22 C122 1.351(9) . ?
F23 C123 1.352(8) . ?
F24 C124 1.345(9) . ?
F25 C125 1.359(8) . ?
F31 C131 1.358(8) . ?
F32 C132 1.352(8) . ?
F33 C133 1.338(8) . ?
F34 C134 1.352(8) . ?
F35 C135 1.351(8) . ?
N1 C2 1.324(9) . ?
N1 C8A 1.406(9) . ?
N11 C12 1.319(9) . ?
N11 C18A 1.390(9) . ?
N21 C22 1.317(9) . ?
N21 C28A 1.379(9) . ?
N31 C32 1.330(9) . ?
N31 C38A 1.412(8) . ?
C2 C3 1.410(10) . ?
C3 C4 1.346(11) . ?
C4A C5 1.396(11) . ?
C4A C8A 1.423(10) . ?
C4A C4 1.424(10) . ?
C5 C6 1.372(11) . ?
C6 C7 1.410(11) . ?
C7 C8 1.380(10) . ?
C8 C8A 1.387(10) . ?
C12 C13 1.400(10) . ?
C13 C14 1.362(10) . ?
C14A C14 1.415(10) . ?
C14A C18A 1.428(9) . ?
C14A C15 1.429(11) . ?
C15 C16 1.366(11) . ?
C16 C17 1.405(11) . ?
C17 C18 1.370(10) . ?
C18A C18 1.418(10) . ?
C22 C23 1.392(10) . ?
C23 C24 1.353(10) . ?
C24 C24A 1.409(10) . ?
C24A C25 1.407(10) . ?
C24A C28A 1.417(10) . ?
C25 C26 1.362(11) . ?
C26 C27 1.409(10) . ?
C27 C28 1.349(10) . ?
C28 C28A 1.428(10) . ?
C32 C33 1.399(10) . ?
C33 C34 1.359(11) . ?
C34A C34 1.408(11) . ?
C34A C38A 1.417(10) . ?
C34A C35 1.418(11) . ?
C35 C36 1.351(12) . ?
C36 C37 1.407(11) . ?
C37 C38 1.390(10) . ?
C38 C38A 1.401(10) . ?
C40 C41 1.416(9) . ?
C40 C47 1.504(9) . ?
C41 C42 1.510(10) . ?
C42 C43 1.524(10) . ?
C43 C44 1.554(10) . ?
C44 C45 1.540(11) . ?
C45 C46 1.528(11) . ?
C46 C47 1.538(10) . ?
C50 C51 1.409(10) . ?
C50 C57 1.506(10) . ?
C51 C52 1.509(10) . ?
C52 C53 1.534(11) . ?
C53 C54A 1.40(2) . ?
C53 C54 1.72(2) . ?
C54 C55 1.51(2) . ?
C55 C56 1.42(2) . ?
C54A C55A 1.59(2) . ?
C55A C56 1.72(2) . ?
C56 C57 1.551(10) . ?
C100 C101 1.371(10) . ?
C100 C105 1.395(10) . ?
C100 B1 1.664(10) . ?
C101 C102 1.391(10) . ?
C102 C103 1.364(11) . ?
C103 C104 1.362(10) . ?
C104 C105 1.375(10) . ?
C110 C111 1.378(10) . ?
C110 C115 1.404(10) . ?
C110 B1 1.641(10) . ?
C111 C112 1.358(10) . ?
C112 C113 1.368(11) . ?
C113 C114 1.375(11) . ?
C114 C115 1.358(10) . ?
C120 C125 1.389(10) . ?
C120 C121 1.396(10) . ?
C120 B1 1.661(10) . ?
C121 C122 1.383(10) . ?
C122 C123 1.364(11) . ?
C123 C124 1.368(11) . ?
C124 C125 1.378(10) . ?
C130 C135 1.386(10) . ?
C130 C131 1.390(10) . ?
C130 B1 1.649(10) . ?
C131 C132 1.387(10) . ?
C132 C133 1.362(11) . ?
C133 C134 1.369(11) . ?
C134 C135 1.379(10) . ?
Cl2 C999 1.56(2) . ?
Cl2 Cl3A 2.46(2) . ?
Cl3 C991 1.25(3) . ?
Cl3 C999 1.82(3) . ?
Cl3 C990 1.95(3) . ?
Cl3A C999 1.59(3) . ?
Cl3A C991 1.99(3) . ?
C999 C991 1.69(3) . ?
Cl4 C998 1.38(5) . ?
Cl5 C990 1.70(3) . ?
C998 C990 1.98(5) 2_676 ?
C990 C998 1.98(5) 2_676 ?

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 C41 168.0(2) . . ?
N1 Ir1 C40 153.4(2) . . ?
C41 Ir1 C40 38.0(3) . . ?
N1 Ir1 N11 86.6(2) . . ?
C41 Ir1 N11 81.6(2) . . ?
C40 Ir1 N11 119.5(2) . . ?
N1 Ir1 Si1 82.8(2) . . ?
C41 Ir1 Si1 98.2(2) . . ?
C40 Ir1 Si1 103.5(2) . . ?
N11 Ir1 Si1 84.7(2) . . ?
N1 Ir1 Cl1 91.5(2) . . ?
C41 Ir1 Cl1 87.0(2) . . ?
C40 Ir1 Cl1 82.6(2) . . ?
N11 Ir1 Cl1 92.9(2) . . ?
Si1 Ir1 Cl1 173.85(6) . . ?
N31 Ir2 C51 167.4(2) . . ?
N31 Ir2 C50 154.1(2) . . ?
C51 Ir2 C50 37.9(3) . . ?
N31 Ir2 N21 84.7(2) . . ?
C51 Ir2 N21 83.1(2) . . ?
C50 Ir2 N21 120.9(2) . . ?
N31 Ir2 Si2 82.5(2) . . ?
C51 Ir2 Si2 99.4(2) . . ?
C50 Ir2 Si2 102.3(2) . . ?
N21 Ir2 Si2 84.3(2) . . ?
N31 Ir2 Cl1 92.3(2) . . ?
C51 Ir2 Cl1 85.1(2) . . ?
C50 Ir2 Cl1 83.6(2) . . ?
N21 Ir2 Cl1 92.5(2) . . ?
Si2 Ir2 Cl1 174.12(6) . . ?
Ir1 Cl1 Ir2 113.44(6) . . ?
C1 Si1 C18 110.4(3) . . ?
C1 Si1 C8 108.9(3) . . ?
C18 Si1 C8 104.8(3) . . ?
C1 Si1 Ir1 129.8(2) . . ?
C18 Si1 Ir1 100.3(2) . . ?
C8 Si1 Ir1 100.1(2) . . ?
C38 Si2 C11 106.7(3) . . ?
C38 Si2 C28 104.3(3) . . ?
C11 Si2 C28 109.7(3) . . ?
C38 Si2 Ir2 99.9(2) . . ?
C11 Si2 Ir2 132.4(2) . . ?
C28 Si2 Ir2 100.7(2) . . ?
C2 N1 C8A 118.4(6) . . ?
C2 N1 Ir1 121.5(5) . . ?
C8A N1 Ir1 120.0(5) . . ?
C12 N11 C18A 119.5(6) . . ?
C12 N11 Ir1 122.3(5) . . ?
C18A N11 Ir1 118.2(4) . . ?
C22 N21 C28A 118.6(6) . . ?
C22 N21 Ir2 122.5(5) . . ?
C28A N21 Ir2 118.8(5) . . ?
C32 N31 C38A 118.0(6) . . ?
C32 N31 Ir2 121.5(5) . . ?
C38A N31 Ir2 120.5(5) . . ?
N1 C2 C3 123.1(7) . . ?
C4 C3 C2 120.4(7) . . ?
C5 C4A C8A 118.4(7) . . ?
C5 C4A C4 122.4(7) . . ?
C8A C4A C4 119.2(7) . . ?
C3 C4 C4A 118.8(7) . . ?
C6 C5 C4A 120.1(7) . . ?
C5 C6 C7 120.4(7) . . ?
C8 C7 C6 121.4(8) . . ?
C7 C8 C8A 117.8(7) . . ?
C7 C8 Si1 127.0(6) . . ?
C8A C8 Si1 115.0(5) . . ?
C8 C8A N1 118.3(6) . . ?
C8 C8A C4A 122.0(7) . . ?
N1 C8A C4A 119.8(7) . . ?
N11 C12 C13 123.3(7) . . ?
C14 C13 C12 119.6(7) . . ?
C14 C14A C18A 118.9(7) . . ?
C14 C14A C15 122.5(7) . . ?
C18A C14A C15 118.6(7) . . ?
C13 C14 C14A 119.2(7) . . ?
C16 C15 C14A 119.6(7) . . ?
C15 C16 C17 120.3(8) . . ?
C18 C17 C16 123.2(8) . . ?
N11 C18A C18 119.2(6) . . ?
N11 C18A C14A 119.6(6) . . ?
C18 C18A C14A 121.1(6) . . ?
C17 C18 C18A 117.1(7) . . ?
C17 C18 Si1 125.6(6) . . ?
C18A C18 Si1 117.2(5) . . ?
N21 C22 C23 123.8(7) . . ?
C24 C23 C22 119.5(7) . . ?
C23 C24 C24A 118.9(7) . . ?
C25 C24A C24 122.2(7) . . ?
C25 C24A C28A 118.7(7) . . ?
C24 C24A C28A 119.1(7) . . ?
C26 C25 C24A 120.5(7) . . ?
C25 C26 C27 120.3(7) . . ?
C28 C27 C26 121.7(7) . . ?
C27 C28 C28A 118.9(7) . . ?
C27 C28 Si2 125.4(6) . . ?
C28A C28 Si2 115.7(5) . . ?
N21 C28A C24A 120.0(6) . . ?
N21 C28A C28 120.0(6) . . ?
C24A C28A C28 119.9(7) . . ?
N31 C32 C33 123.6(7) . . ?
C34 C33 C32 120.2(8) . . ?
C34 C34A C38A 120.1(7) . . ?
C34 C34A C35 123.7(7) . . ?
C38A C34A C35 116.1(7) . . ?
C33 C34 C34A 118.5(7) . . ?
C36 C35 C34A 121.2(8) . . ?
C35 C36 C37 121.3(8) . . ?
C38 C37 C36 120.7(8) . . ?
C37 C38 C38A 116.9(7) . . ?
C37 C38 Si2 126.8(6) . . ?
C38A C38 Si2 115.8(5) . . ?
C38 C38A N31 116.9(6) . . ?
C38 C38A C34A 123.6(7) . . ?
N31 C38A C34A 119.5(7) . . ?
C41 C40 C47 122.4(6) . . ?
C41 C40 Ir1 70.7(4) . . ?
C47 C40 Ir1 124.8(5) . . ?
C40 C41 C42 124.0(6) . . ?
C40 C41 Ir1 71.3(4) . . ?
C42 C41 Ir1 120.7(5) . . ?
C41 C42 C43 114.4(6) . . ?
C42 C43 C44 116.1(6) . . ?
C45 C44 C43 115.0(7) . . ?
C46 C45 C44 115.8(7) . . ?
C45 C46 C47 115.4(6) . . ?
C40 C47 C46 108.9(6) . . ?
C51 C50 C57 122.9(7) . . ?
C51 C50 Ir2 70.7(4) . . ?
C57 C50 Ir2 122.6(5) . . ?
C50 C51 C52 124.4(7) . . ?
C50 C51 Ir2 71.4(4) . . ?
C52 C51 Ir2 120.7(5) . . ?
C51 C52 C53 112.9(6) . . ?
C54A C53 C52 120.4(10) . . ?
C54A C53 C54 39.1(9) . . ?
C52 C53 C54 108.1(8) . . ?
C55 C54 C53 116.2(12) . . ?
C56 C55 C54 113.2(13) . . ?
C53 C54A C55A 112.0(15) . . ?
C54A C55A C56 115.2(14) . . ?
C55 C56 C57 118.8(10) . . ?
C55 C56 C55A 34.5(8) . . ?
C57 C56 C55A 108.0(9) . . ?
C50 C57 C56 111.9(6) . . ?
C101 C100 C105 112.9(6) . . ?
C101 C100 B1 120.1(6) . . ?
C105 C100 B1 126.6(6) . . ?
F1 C101 C100 119.8(7) . . ?
F1 C101 C102 115.1(7) . . ?
C100 C101 C102 125.2(7) . . ?
F2 C102 C103 120.5(7) . . ?
F2 C102 C101 120.8(7) . . ?
C103 C102 C101 118.7(7) . . ?
F3 C103 C104 120.8(7) . . ?
F3 C103 C102 120.1(7) . . ?
C104 C103 C102 119.1(7) . . ?
F4 C104 C103 119.4(7) . . ?
F4 C104 C105 120.4(7) . . ?
C103 C104 C105 120.2(7) . . ?
F5 C105 C104 114.5(7) . . ?
F5 C105 C100 121.7(6) . . ?
C104 C105 C100 123.8(7) . . ?
C111 C110 C115 112.4(6) . . ?
C111 C110 B1 126.7(6) . . ?
C115 C110 B1 120.6(6) . . ?
F11 C111 C112 116.4(6) . . ?
F11 C111 C110 119.4(6) . . ?
C112 C111 C110 124.2(7) . . ?
F12 C112 C111 120.5(7) . . ?
F12 C112 C113 118.6(7) . . ?
C111 C112 C113 120.9(7) . . ?
F13 C113 C112 120.7(7) . . ?
F13 C113 C114 121.1(7) . . ?
C112 C113 C114 118.2(7) . . ?
F14 C114 C115 120.8(7) . . ?
F14 C114 C113 120.1(7) . . ?
C115 C114 C113 119.1(7) . . ?
C114 C115 F15 115.8(6) . . ?
C114 C115 C110 125.1(7) . . ?
F15 C115 C110 119.0(6) . . ?
C125 C120 C121 111.8(6) . . ?
C125 C120 B1 121.6(6) . . ?
C121 C120 B1 126.6(6) . . ?
F21 C121 C122 114.7(7) . . ?
F21 C121 C120 120.8(6) . . ?
C122 C121 C120 124.5(7) . . ?
F22 C122 C123 120.6(7) . . ?
F22 C122 C121 119.7(8) . . ?
C123 C122 C121 119.7(7) . . ?
F23 C123 C122 120.2(8) . . ?
F23 C123 C124 120.5(8) . . ?
C122 C123 C124 119.3(7) . . ?
F24 C124 C123 120.3(7) . . ?
F24 C124 C125 120.9(7) . . ?
C123 C124 C125 118.8(7) . . ?
F25 C125 C124 115.2(7) . . ?
F25 C125 C120 119.0(6) . . ?
C124 C125 C120 125.8(7) . . ?
C135 C130 C131 112.4(6) . . ?
C135 C130 B1 121.7(6) . . ?
C131 C130 B1 125.7(6) . . ?
F31 C131 C132 114.8(6) . . ?
F31 C131 C130 120.8(6) . . ?
C132 C131 C130 124.4(7) . . ?
F32 C132 C133 119.8(7) . . ?
F32 C132 C131 120.4(7) . . ?
C133 C132 C131 119.8(7) . . ?
F33 C133 C132 120.8(7) . . ?
F33 C133 C134 120.4(7) . . ?
C132 C133 C134 118.7(7) . . ?
F34 C134 C133 120.1(6) . . ?
F34 C134 C135 120.2(7) . . ?
C133 C134 C135 119.7(7) . . ?
F35 C135 C134 115.3(6) . . ?
F35 C135 C130 119.8(6) . . ?
C134 C135 C130 124.9(7) . . ?
C110 B1 C130 115.3(6) . . ?
C110 B1 C120 102.6(5) . . ?
C130 B1 C120 112.3(6) . . ?
C110 B1 C100 114.3(6) . . ?
C130 B1 C100 100.2(5) . . ?
C120 B1 C100 112.7(6) . . ?
C999 Cl2 Cl3A 38.9(10) . . ?
C991 Cl3 C999 63.5(17) . . ?
C991 Cl3 C990 111.3(20) . . ?
C999 Cl3 C990 168.1(15) . . ?
C999 Cl3A C991 54.9(14) . . ?
C999 Cl3A Cl2 38.1(10) . . ?
C991 Cl3A Cl2 75.8(11) . . ?
Cl2 C999 Cl3A 103.0(16) . . ?
Cl2 C999 C991 116.3(18) . . ?
Cl3A C999 C991 74.8(16) . . ?
Cl2 C999 Cl3 115.7(16) . . ?
Cl3A C999 Cl3 114.6(17) . . ?
C991 C999 Cl3 41.6(12) . . ?
Cl4 C998 C990 136.2(34) . 2_676 ?
Cl5 C990 Cl3 154.3(16) . . ?
Cl5 C990 C998 92.1(19) . 2_676 ?
Cl3 C990 C998 82.8(17) . 2_676 ?
Cl3 C991 C999 74.9(19) . . ?
Cl3 C991 Cl3A 122.9(23) . . ?
C999 C991 Cl3A 50.2(12) . . ?

_refine_diff_density_max    1.619
_refine_diff_density_min   -2.175
_refine_diff_density_rms    0.155

#---------------------------------------------------------------------