data_compound2b 
 
_audit_creation_method            SHELXL-97 
_audit_update_record 
;
2009-04-01 text and data added, sm 
;

_chemical_name_systematic 
; 
?
; 

_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C60 H60 F6 Ir N O2 P Sb' 
_chemical_formula_weight          1286.01 
 
_chemical_absolute_configuration ad 
_chemical_formula_iupac          ? 
_chemical_formula_analytical     ? 
_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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Sb'  'Sb'  -0.5866   1.5461 
 '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   'P 21 ' 
_symmetry_space_group_name_Hall  'P 2yb ' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
 
_cell_length_a                    11.840(5) 
_cell_length_b                    20.679(9) 
_cell_length_c                    12.619(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  117.750(6) 
_cell_angle_gamma                 90.00 
_cell_volume                      2734(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used     950 
_cell_measurement_theta_min        2.18 
_cell_measurement_theta_max       21.44 
_exptl_crystal_description       'tabular' 
_exptl_crystal_colour            'colorless' 
_exptl_crystal_size_max          0.28 
_exptl_crystal_size_mid          0.09 
_exptl_crystal_size_min          0.08 
_exptl_crystal_density_meas      ? 
_exptl_crystal_density_diffrn     1.562 
_exptl_crystal_density_method    'not measured' 
_exptl_crystal_F_000              1280 
_exptl_crystal_id                b81afas 

_exptl_crystal_preparation 
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0 0 1) scattering 
planes roughly normal to the spindle axis. 
;   
_exptl_absorpt_coefficient_mu     3.017 
_exptl_absorpt_correction_type    'integration'
_exptl_absorpt_correction_T_min   0.4854 
_exptl_absorpt_correction_T_max   0.7943 
_exptl_absorpt_process_details    'SHELXTL/XPREP V2005/2 (Bruker, 2005)' 
 
_exptl_special_details 
; 
One distinct cell was identified using SMART (Bruker, 2001).  Five 
frame series were integrated and filtered for statistical outliers 
using SAINT (Bruker, 2005) then corrected for absorption by 
integration using SHELXTL/XPREP V2005/2 (Bruker, 2005) before using 
SAINT/SADABS (Bruker, 2005) to sort, merge, and scale the combined 
data.  A series of identical frames was collected twice during the 
experiment to monitor decay.  No decay correction was applied.  
; 
 
_diffrn_ambient_temperature       193(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_device       'Siemens Platform/CCD' 
_diffrn_measurement_method       'profile data from \w scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number         214 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time  486

_diffrn_standards_decay_%         0.4 
_diffrn_reflns_number             26807 
_diffrn_reflns_av_R_equivalents   0.0736 
_diffrn_reflns_av_sigmaI/netI     0.1135 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -25 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          1.82 
_diffrn_reflns_theta_max          25.53 
_reflns_number_total              10030 
_reflns_number_gt                 6663 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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^)+(0.0642P)^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     noref 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.047(8) 
_refine_ls_number_reflns          10030 
_refine_ls_number_parameters      667 
_refine_ls_number_restraints      177 
_refine_ls_R_factor_all           0.0766 
_refine_ls_R_factor_gt            0.0492 
_refine_ls_wR_factor_ref          0.1208 
_refine_ls_wR_factor_gt           0.1158 
_refine_ls_goodness_of_fit_ref    0.906 
_refine_ls_restrained_S_all       0.922 
_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 1.00407(3) 0.445639(19) 0.77766(3) 0.04173(12) Uani 1 1 d . . . 
P1 P 0.9208(2) 0.38109(14) 0.8704(2) 0.0372(6) Uani 1 1 d . . . 
O1 O 0.9936(6) 0.3630(3) 1.0094(6) 0.0422(17) Uani 1 1 d . . . 
O2 O 0.7896(6) 0.4120(3) 0.8577(5) 0.0387(16) Uani 1 1 d . . . 
N1 N 0.9014(8) 0.3086(4) 0.8130(7) 0.041(2) Uani 1 1 d . . . 
C1 C 1.0077(9) 0.4088(5) 1.0974(8) 0.041(3) Uani 1 1 d . . . 
C2 C 1.1327(9) 0.4321(6) 1.1725(9) 0.048(3) Uani 1 1 d . . . 
H2 H 1.2039 0.4150 1.1663 0.058 Uiso 1 1 calc R . . 
C3 C 1.1485(11) 0.4780(6) 1.2513(10) 0.055(3) Uani 1 1 d . . . 
H3 H 1.2324 0.4929 1.3028 0.067 Uiso 1 1 calc R . . 
C4 C 1.0427(10) 0.5063(5) 1.2617(9) 0.046(3) Uani 1 1 d . . . 
C5 C 1.0578(12) 0.5590(5) 1.3363(10) 0.055(3) Uani 1 1 d . . . 
H5 H 1.1407 0.5761 1.3846 0.066 Uiso 1 1 calc R . . 
C6 C 0.9557(13) 0.5862(6) 1.3409(10) 0.064(4) Uani 1 1 d . . . 
H6 H 0.9673 0.6220 1.3922 0.077 Uiso 1 1 calc R . . 
C7 C 0.8338(11) 0.5614(6) 1.2701(10) 0.055(3) Uani 1 1 d . . . 
H7 H 0.7621 0.5811 1.2719 0.066 Uiso 1 1 calc R . . 
C8 C 0.8169(11) 0.5100(6) 1.1995(10) 0.049(3) Uani 1 1 d . . . 
H8 H 0.7334 0.4930 1.1540 0.059 Uiso 1 1 calc R . . 
C9 C 0.9207(10) 0.4800(5) 1.1907(10) 0.043(3) Uani 1 1 d . . . 
C10 C 0.9029(9) 0.4278(4) 1.1111(8) 0.038(3) Uani 1 1 d . . . 
C11 C 0.7760(9) 0.3951(5) 1.0403(9) 0.038(2) Uani 1 1 d . . . 
C12 C 0.7079(10) 0.3677(5) 1.0970(9) 0.043(3) Uani 1 1 d . . . 
C13 C 0.7604(11) 0.3624(5) 1.2238(10) 0.049(3) Uani 1 1 d . . . 
H13 H 0.8443 0.3777 1.2739 0.058 Uiso 1 1 calc R . . 
C14 C 0.6908(13) 0.3352(6) 1.2741(11) 0.062(3) Uani 1 1 d . . . 
H14 H 0.7285 0.3311 1.3587 0.075 Uiso 1 1 calc R . . 
C15 C 0.5674(13) 0.3137(6) 1.2050(11) 0.065(3) Uani 1 1 d . . . 
H15 H 0.5194 0.2973 1.2419 0.078 Uiso 1 1 calc R . . 
C16 C 0.5142(12) 0.3163(6) 1.0812(12) 0.062(3) Uani 1 1 d . . . 
H16 H 0.4303 0.3002 1.0337 0.074 Uiso 1 1 calc R . . 
C17 C 0.5832(10) 0.3429(5) 1.0236(10) 0.045(3) Uani 1 1 d . . . 
C18 C 0.5337(10) 0.3413(6) 0.8997(10) 0.051(3) Uani 1 1 d . . . 
H18 H 0.4512 0.3236 0.8522 0.061 Uiso 1 1 calc R . . 
C19 C 0.6002(9) 0.3643(5) 0.8461(9) 0.041(3) Uani 1 1 d . . . 
H19 H 0.5646 0.3643 0.7613 0.050 Uiso 1 1 calc R . . 
C20 C 0.7240(8) 0.3884(5) 0.9186(8) 0.036(2) Uani 1 1 d . . . 
C22 C 0.9159(9) 0.3048(5) 0.7028(9) 0.040(3) Uani 1 1 d . . . 
H21A H 1.0033 0.2881 0.7249 0.048 Uiso 1 1 calc R . . 
C23 C 0.8193(5) 0.2602(3) 0.6087(6) 0.041(2) Uani 1 1 d G . . 
C24 C 0.6941(6) 0.2552(4) 0.5895(6) 0.056(3) Uani 1 1 d G . . 
H23 H 0.6680 0.2778 0.6399 0.067 Uiso 1 1 calc R . . 
C25 C 0.6071(5) 0.2171(4) 0.4965(7) 0.066(4) Uani 1 1 d G . . 
H24 H 0.5215 0.2137 0.4834 0.080 Uiso 1 1 calc R . . 
C26 C 0.6453(7) 0.1840(4) 0.4227(6) 0.060(3) Uani 1 1 d G . . 
H25 H 0.5858 0.1580 0.3592 0.072 Uiso 1 1 calc R . . 
C27 C 0.7705(8) 0.1890(4) 0.4419(6) 0.062(4) Uani 1 1 d G . . 
H26 H 0.7966 0.1663 0.3915 0.075 Uiso 1 1 calc R . . 
C28 C 0.8575(5) 0.2270(4) 0.5349(7) 0.049(3) Uani 1 1 d G . . 
H27 H 0.9431 0.2304 0.5481 0.059 Uiso 1 1 calc R . . 
C21 C 0.9044(12) 0.3723(7) 0.6520(13) 0.055(4) Uani 1 1 d . . . 
H28A H 0.8129 0.3841 0.6099 0.066 Uiso 1 1 calc R . . 
H28B H 0.9356 0.3713 0.5916 0.066 Uiso 1 1 calc R . . 
C29 C 0.9153(9) 0.2445(5) 0.8746(9) 0.041(2) Uani 1 1 d . . . 
H29A H 0.8861 0.2116 0.8091 0.049 Uiso 1 1 calc R . . 
C30 C 1.0543(5) 0.2259(3) 0.9609(5) 0.036(2) Uani 1 1 d G . . 
C31 C 1.1253(6) 0.1969(4) 0.9119(5) 0.049(3) Uani 1 1 d G . . 
H31 H 1.0877 0.1893 0.8281 0.059 Uiso 1 1 calc R . . 
C32 C 1.2513(6) 0.1792(4) 0.9854(7) 0.060(3) Uani 1 1 d G . . 
H32 H 1.2998 0.1594 0.9519 0.072 Uiso 1 1 calc R . . 
C33 C 1.3063(5) 0.1904(4) 1.1080(6) 0.067(4) Uani 1 1 d G . . 
H33 H 1.3924 0.1783 1.1583 0.080 Uiso 1 1 calc R . . 
C34 C 1.2353(6) 0.2194(4) 1.1570(4) 0.058(3) Uani 1 1 d G . . 
H34 H 1.2729 0.2270 1.2408 0.069 Uiso 1 1 calc R . . 
C35 C 1.1093(6) 0.2371(4) 1.0835(5) 0.048(3) Uani 1 1 d G . . 
H35 H 1.0607 0.2569 1.1170 0.057 Uiso 1 1 calc R . . 
C36 C 0.8212(10) 0.2378(6) 0.9287(11) 0.054(3) Uani 1 1 d . . . 
H36A H 0.7342 0.2474 0.8669 0.082 Uiso 1 1 calc R . . 
H36B H 0.8456 0.2683 0.9953 0.082 Uiso 1 1 calc R . . 
H36C H 0.8247 0.1936 0.9580 0.082 Uiso 1 1 calc R . . 
C45 C 1.1908(9) 0.3979(7) 0.8960(11) 0.060(3) Uani 1 1 d . . . 
H37A H 1.2588 0.4267 0.9530 0.072 Uiso 1 1 d R . . 
H37B H 1.1872 0.3557 0.9318 0.072 Uiso 1 1 d R . . 
C46 C 1.1727(10) 0.3978(6) 0.7771(13) 0.057(3) Uani 1 1 d . . . 
H38 H 1.1723 0.3567 0.7434 0.068 Uiso 1 1 calc R . . 
C47 C 1.1553(10) 0.4510(10) 0.7036(11) 0.069(4) Uani 1 1 d . . . 
H39 H 1.1645 0.4930 0.7373 0.083 Uiso 1 1 calc R . . 
C48 C 1.1232(12) 0.4456(11) 0.5754(11) 0.094(5) Uani 1 1 d . . . 
H40A H 1.1267 0.4001 0.5553 0.112 Uiso 1 1 calc R . . 
H40B H 1.1847 0.4707 0.5605 0.112 Uiso 1 1 calc R . . 
H40C H 1.0371 0.4625 0.5256 0.112 Uiso 1 1 calc R . . 
C38 C 0.8240(10) 0.5013(6) 0.6939(9) 0.047(3) Uani 1 1 d . . . 
H41A H 0.7466 0.4739 0.6488 0.056 Uiso 1 1 calc R . . 
C37 C 0.8928(13) 0.5139(6) 0.6305(12) 0.051(4) Uani 1 1 d . . . 
H42A H 0.8547 0.4937 0.5492 0.061 Uiso 1 1 calc R . . 
C44 C 0.9630(12) 0.5746(7) 0.6394(11) 0.069(4) Uani 1 1 d . . . 
H43A H 0.9002 0.6085 0.5933 0.083 Uiso 1 1 calc R . . 
H43B H 1.0179 0.5676 0.6005 0.083 Uiso 1 1 calc R . . 
C43 C 1.0448(12) 0.5995(6) 0.7635(11) 0.061(3) Uani 1 1 d . . . 
H44A H 0.9949 0.6307 0.7844 0.073 Uiso 1 1 calc R . . 
H44B H 1.1188 0.6228 0.7654 0.073 Uiso 1 1 calc R . . 
C42 C 1.0934(10) 0.5454(5) 0.8570(11) 0.053(3) Uani 1 1 d . . . 
H45A H 1.1887 0.5440 0.9034 0.063 Uiso 1 1 calc R . . 
C41 C 1.0357(10) 0.5236(5) 0.9196(10) 0.049(3) Uani 1 1 d . . . 
H46A H 1.0951 0.5106 1.0038 0.059 Uiso 1 1 calc R . . 
C40 C 0.9076(10) 0.5515(6) 0.9012(10) 0.050(3) Uani 1 1 d . . . 
H47A H 0.8761 0.5255 0.9479 0.060 Uiso 1 1 calc R . . 
H47B H 0.9213 0.5962 0.9326 0.060 Uiso 1 1 calc R . . 
C39 C 0.8076(11) 0.5522(5) 0.7721(10) 0.050(3) Uani 1 1 d . . . 
H48A H 0.8077 0.5953 0.7382 0.060 Uiso 1 1 calc R . . 
H48B H 0.7230 0.5461 0.7687 0.060 Uiso 1 1 calc R . . 
C49 C 0.5390(10) 0.4535(9) 0.3888(9) 0.108(6) Uani 1 1 d G . . 
H49 H 0.5665 0.4360 0.3350 0.130 Uiso 1 1 calc R . . 
C50 C 0.5497(9) 0.5195(8) 0.4124(10) 0.097(5) Uani 1 1 d G . . 
H50 H 0.5846 0.5471 0.3748 0.116 Uiso 1 1 calc R . . 
C51 C 0.5095(11) 0.5452(5) 0.4910(13) 0.094(5) Uani 1 1 d G . . 
H51 H 0.5169 0.5903 0.5071 0.113 Uiso 1 1 calc R . . 
C52 C 0.4586(9) 0.5048(10) 0.5460(9) 0.099(6) Uani 1 1 d G . . 
H52 H 0.4311 0.5223 0.5997 0.119 Uiso 1 1 calc R . . 
C53 C 0.4478(9) 0.4388(9) 0.5224(12) 0.109(6) Uani 1 1 d G . . 
H53 H 0.4130 0.4112 0.5600 0.130 Uiso 1 1 calc R . . 
C54 C 0.4881(11) 0.4132(5) 0.4438(14) 0.151(11) Uani 1 1 d G . . 
H54 H 0.4807 0.3681 0.4276 0.181 Uiso 1 1 calc R . . 
C55 C 0.5841(8) 0.1424(5) -0.0195(11) 0.078(4) Uani 1 1 d G . . 
H55 H 0.6000 0.1839 -0.0422 0.094 Uiso 1 1 calc R . . 
C56 C 0.5910(8) 0.1336(4) 0.0926(10) 0.073(4) Uani 1 1 d G . . 
H56 H 0.6117 0.1689 0.1465 0.088 Uiso 1 1 calc R . . 
C57 C 0.5678(8) 0.0729(6) 0.1258(8) 0.071(4) Uani 1 1 d G . . 
H57 H 0.5726 0.0668 0.2024 0.085 Uiso 1 1 calc R . . 
C58 C 0.5376(8) 0.0211(4) 0.0470(12) 0.083(4) Uani 1 1 d G . . 
H58 H 0.5218 -0.0203 0.0698 0.099 Uiso 1 1 calc R . . 
C59 C 0.5307(8) 0.0300(6) -0.0650(10) 0.099(6) Uani 1 1 d G . . 
H59 H 0.5101 -0.0054 -0.1189 0.118 Uiso 1 1 calc R . . 
C60 C 0.5539(9) 0.0907(8) -0.0983(8) 0.098(5) Uani 1 1 d G . . 
H60 H 0.5492 0.0967 -0.1749 0.118 Uiso 1 1 calc R . . 
Sb1 Sb 0.2920(2) 0.23766(12) 0.5931(3) 0.0569(6) Uani 0.662(6) 1 d PDU A 1 
F1 F 0.4675(7) 0.2307(5) 0.6808(9) 0.088(3) Uani 0.662(6) 1 d PDU A 1 
F2 F 0.1175(7) 0.2438(7) 0.5076(10) 0.119(3) Uani 0.662(6) 1 d PDU A 1 
F3 F 0.2774(10) 0.2347(8) 0.7331(8) 0.105(3) Uani 0.662(6) 1 d PDU A 1 
F4 F 0.3026(11) 0.2406(9) 0.4527(8) 0.108(3) Uani 0.662(6) 1 d PDU A 1 
F5 F 0.3061(11) 0.3250(4) 0.6154(12) 0.103(3) Uani 0.662(6) 1 d PDU A 1 
F6 F 0.2812(12) 0.1493(4) 0.5838(13) 0.125(4) Uani 0.662(6) 1 d PDU A 1 
Sb2 Sb 0.2520(7) 0.2469(4) 0.5381(6) 0.0848(16) Uani 0.338(6) 1 d PDU A 2 
F7 F 0.228(4) 0.3178(11) 0.444(2) 0.167(9) Uani 0.338(6) 1 d PDU A 2 
F8 F 0.313(3) 0.1771(10) 0.6383(19) 0.101(4) Uani 0.338(6) 1 d PDU A 2 
F9 F 0.414(2) 0.2835(13) 0.616(2) 0.095(4) Uani 0.338(6) 1 d PU A 2 
F10 F 0.087(2) 0.2118(16) 0.457(3) 0.118(5) Uani 0.338(6) 1 d PU A 2 
F11 F 0.236(3) 0.2879(14) 0.660(2) 0.101(3) Uani 0.338(6) 1 d PU A 2 
F12 F 0.286(3) 0.1927(17) 0.437(3) 0.110(5) Uani 0.338(6) 1 d PU A 2 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Ir1 0.02785(17) 0.0495(2) 0.0448(2) 0.0089(3) 0.01437(14) 0.0029(3) 
P1 0.0260(14) 0.0475(17) 0.0340(15) 0.0027(13) 0.0106(12) 0.0019(12) 
O1 0.029(4) 0.051(4) 0.040(4) 0.002(4) 0.010(3) 0.005(3) 
O2 0.022(3) 0.055(4) 0.037(4) 0.006(3) 0.012(3) 0.007(3) 
N1 0.034(5) 0.054(6) 0.035(5) 0.001(4) 0.016(4) 0.004(4) 
C1 0.030(6) 0.045(6) 0.029(6) 0.001(5) -0.002(4) -0.003(5) 
C2 0.029(5) 0.064(10) 0.043(6) -0.003(6) 0.009(4) -0.006(5) 
C3 0.035(6) 0.079(9) 0.036(6) -0.001(6) 0.003(5) -0.008(6) 
C4 0.043(6) 0.046(7) 0.037(6) 0.009(5) 0.009(5) 0.000(5) 
C5 0.061(8) 0.055(8) 0.035(6) -0.010(6) 0.012(6) -0.020(6) 
C6 0.095(11) 0.061(8) 0.041(7) -0.010(6) 0.035(7) -0.020(8) 
C7 0.050(7) 0.066(8) 0.047(7) -0.016(6) 0.021(6) -0.007(6) 
C8 0.040(7) 0.058(8) 0.042(7) 0.008(6) 0.013(5) 0.002(6) 
C9 0.051(7) 0.036(6) 0.035(6) -0.004(5) 0.015(5) -0.011(5) 
C10 0.032(5) 0.042(8) 0.031(5) 0.001(4) 0.006(4) -0.003(4) 
C11 0.029(5) 0.043(6) 0.043(6) -0.009(5) 0.018(5) -0.005(4) 
C12 0.043(6) 0.040(6) 0.039(6) -0.002(5) 0.015(5) -0.006(5) 
C13 0.046(7) 0.047(7) 0.048(7) -0.004(6) 0.018(6) -0.007(6) 
C14 0.076(9) 0.057(8) 0.055(8) 0.007(6) 0.032(7) -0.015(7) 
C15 0.082(10) 0.059(8) 0.066(9) 0.009(7) 0.045(8) -0.003(7) 
C16 0.053(8) 0.070(9) 0.069(9) 0.001(7) 0.034(7) -0.009(7) 
C17 0.042(6) 0.048(7) 0.054(7) -0.009(5) 0.031(6) -0.009(5) 
C18 0.026(6) 0.064(8) 0.056(8) 0.006(6) 0.013(5) -0.009(5) 
C19 0.027(5) 0.055(7) 0.033(6) 0.002(5) 0.007(4) 0.004(5) 
C20 0.033(6) 0.036(6) 0.035(6) 0.001(4) 0.012(5) -0.006(4) 
C22 0.036(6) 0.040(6) 0.043(6) 0.003(5) 0.016(5) 0.009(5) 
C23 0.034(6) 0.039(6) 0.048(6) 0.009(5) 0.018(5) 0.010(4) 
C24 0.029(6) 0.072(9) 0.063(8) -0.008(7) 0.018(5) -0.005(5) 
C25 0.052(8) 0.079(10) 0.065(8) -0.007(7) 0.025(7) 0.006(7) 
C26 0.070(9) 0.060(8) 0.039(7) 0.001(6) 0.016(6) -0.003(7) 
C27 0.066(9) 0.078(10) 0.048(8) 0.019(8) 0.030(7) 0.027(8) 
C28 0.041(6) 0.055(7) 0.045(7) 0.006(6) 0.016(6) 0.019(6) 
C21 0.031(7) 0.084(10) 0.059(9) 0.022(8) 0.030(7) 0.019(7) 
C29 0.034(5) 0.040(6) 0.044(6) 0.006(5) 0.013(5) -0.005(5) 
C30 0.037(6) 0.038(6) 0.031(6) -0.002(5) 0.014(5) -0.005(5) 
C31 0.042(6) 0.063(7) 0.038(6) -0.001(5) 0.014(5) 0.009(5) 
C32 0.050(7) 0.075(9) 0.063(9) 0.007(7) 0.033(6) 0.016(6) 
C33 0.036(7) 0.076(10) 0.077(10) 0.005(8) 0.017(7) 0.000(6) 
C34 0.055(8) 0.071(9) 0.027(6) 0.000(6) 0.003(6) -0.003(6) 
C35 0.056(7) 0.051(7) 0.039(6) 0.002(5) 0.025(6) 0.002(6) 
C36 0.043(6) 0.053(7) 0.076(8) 0.021(6) 0.034(6) 0.003(6) 
C45 0.021(6) 0.086(9) 0.059(8) 0.019(7) 0.006(5) 0.003(6) 
C46 0.031(6) 0.049(8) 0.093(11) 0.008(7) 0.031(7) 0.007(5) 
C47 0.055(6) 0.077(10) 0.086(8) -0.027(11) 0.041(6) 0.013(9) 
C48 0.091(9) 0.116(11) 0.109(10) 0.057(14) 0.077(8) 0.041(13) 
C38 0.031(6) 0.076(8) 0.025(6) 0.001(5) 0.006(5) 0.007(5) 
C37 0.060(9) 0.054(8) 0.034(7) 0.019(6) 0.017(7) 0.020(7) 
C44 0.052(8) 0.093(11) 0.061(9) 0.029(8) 0.025(7) 0.013(7) 
C43 0.068(8) 0.048(7) 0.073(9) 0.006(6) 0.039(7) -0.010(6) 
C42 0.039(6) 0.037(7) 0.068(8) 0.003(6) 0.013(6) -0.001(5) 
C41 0.036(6) 0.050(7) 0.047(7) 0.021(6) 0.007(5) -0.002(5) 
C40 0.050(7) 0.048(7) 0.044(7) -0.005(6) 0.016(6) -0.007(6) 
C39 0.052(7) 0.049(7) 0.051(7) 0.004(6) 0.025(6) 0.009(6) 
C49 0.106(13) 0.119(16) 0.071(9) -0.017(14) 0.018(8) 0.036(15) 
C50 0.066(10) 0.137(18) 0.064(11) 0.027(11) 0.010(8) 0.020(11) 
C51 0.059(10) 0.085(12) 0.093(13) -0.014(10) -0.002(9) 0.009(9) 
C52 0.044(9) 0.17(2) 0.069(11) -0.035(13) 0.015(8) -0.002(11) 
C53 0.052(8) 0.16(2) 0.074(11) 0.026(16) -0.007(7) -0.006(15) 
C54 0.095(17) 0.102(15) 0.14(2) 0.008(16) -0.047(14) 0.011(13) 
C55 0.035(7) 0.092(12) 0.101(12) 0.008(10) 0.027(8) 0.005(7) 
C56 0.046(7) 0.068(10) 0.109(12) -0.032(9) 0.038(8) -0.004(6) 
C57 0.062(9) 0.081(10) 0.076(10) 0.009(9) 0.038(8) 0.019(8) 
C58 0.036(8) 0.087(12) 0.113(13) 0.011(10) 0.025(8) 0.013(7) 
C59 0.044(9) 0.148(18) 0.072(12) -0.029(12) 0.000(8) 0.014(10) 
C60 0.079(12) 0.133(16) 0.076(12) 0.012(12) 0.031(10) 0.021(11) 
Sb1 0.0437(11) 0.0660(11) 0.0690(16) -0.0170(12) 0.0330(11) -0.0110(9) 
F1 0.055(5) 0.115(8) 0.090(6) -0.023(6) 0.030(4) -0.007(5) 
F2 0.061(5) 0.165(8) 0.122(7) -0.043(7) 0.036(5) -0.012(5) 
F3 0.109(7) 0.136(8) 0.096(6) -0.020(6) 0.069(5) -0.030(7) 
F4 0.091(6) 0.167(8) 0.081(5) -0.029(6) 0.052(5) -0.017(7) 
F5 0.101(6) 0.091(5) 0.098(6) -0.008(5) 0.032(5) 0.000(5) 
F6 0.127(8) 0.089(5) 0.107(8) -0.037(6) 0.011(7) -0.030(6) 
Sb2 0.087(3) 0.105(3) 0.077(3) -0.037(3) 0.051(3) -0.041(3) 
F7 0.20(2) 0.143(13) 0.103(17) 0.018(13) 0.022(14) -0.014(16) 
F8 0.097(7) 0.081(6) 0.096(7) -0.030(6) 0.022(7) -0.025(6) 
F9 0.080(5) 0.094(6) 0.096(6) -0.018(6) 0.027(5) -0.021(5) 
F10 0.061(6) 0.159(12) 0.125(10) -0.070(9) 0.037(7) -0.011(7) 
F11 0.095(6) 0.101(6) 0.096(6) -0.031(5) 0.035(5) -0.004(6) 
F12 0.075(8) 0.162(12) 0.101(8) -0.052(8) 0.048(7) -0.028(10) 
 
_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 C21 2.114(15) . ? 
Ir1 C38 2.210(10) . ? 
Ir1 C37 2.213(12) . ? 
Ir1 C46 2.231(11) . ? 
Ir1 C45 2.240(10) . ? 
Ir1 P1 2.280(3) . ? 
Ir1 C41 2.306(12) . ? 
Ir1 C42 2.322(11) . ? 
Ir1 C47 2.377(11) . ? 
P1 O1 1.598(7) . ? 
P1 O2 1.618(7) . ? 
P1 N1 1.634(9) . ? 
O1 C1 1.409(12) . ? 
O2 C20 1.409(11) . ? 
N1 C22 1.481(13) . ? 
N1 C29 1.507(13) . ? 
C1 C10 1.387(14) . ? 
C1 C2 1.419(13) . ? 
C2 C3 1.325(15) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.442(16) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.397(15) . ? 
C4 C9 1.408(15) . ? 
C5 C6 1.359(16) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.394(16) . ? 
C6 H6 0.9500 . ? 
C7 C8 1.343(15) . ? 
C7 H7 0.9500 . ? 
C8 C9 1.426(16) . ? 
C8 H8 0.9500 . ? 
C9 C10 1.421(13) . ? 
C10 C11 1.505(13) . ? 
C11 C20 1.370(13) . ? 
C11 C12 1.421(14) . ? 
C12 C17 1.425(14) . ? 
C12 C13 1.425(15) . ? 
C13 C14 1.373(16) . ? 
C13 H13 0.9500 . ? 
C14 C15 1.380(17) . ? 
C14 H14 0.9500 . ? 
C15 C16 1.387(17) . ? 
C15 H15 0.9500 . ? 
C16 C17 1.432(15) . ? 
C16 H16 0.9500 . ? 
C17 C18 1.391(14) . ? 
C18 C19 1.341(14) . ? 
C18 H18 0.9500 . ? 
C19 C20 1.410(13) . ? 
C19 H19 0.9500 . ? 
C22 C21 1.514(16) . ? 
C22 C23 1.518(11) . ? 
C22 H21A 1.0000 . ? 
C23 C24 1.3900 . ? 
C23 C28 1.3900 . ? 
C24 C25 1.3900 . ? 
C24 H23 0.9500 . ? 
C25 C26 1.3900 . ? 
C25 H24 0.9500 . ? 
C26 C27 1.3900 . ? 
C26 H25 0.9500 . ? 
C27 C28 1.3900 . ? 
C27 H26 0.9500 . ? 
C28 H27 0.9500 . ? 
C21 H28A 0.9900 . ? 
C21 H28B 0.9900 . ? 
C29 C30 1.540(10) . ? 
C29 C36 1.561(13) . ? 
C29 H29A 1.0000 . ? 
C30 C31 1.3900 . ? 
C30 C35 1.3900 . ? 
C31 C32 1.3900 . ? 
C31 H31 0.9500 . ? 
C32 C33 1.3900 . ? 
C32 H32 0.9500 . ? 
C33 C34 1.3900 . ? 
C33 H33 0.9500 . ? 
C34 C35 1.3900 . ? 
C34 H34 0.9500 . ? 
C35 H35 0.9500 . ? 
C36 H36A 0.9800 . ? 
C36 H36B 0.9800 . ? 
C36 H36C 0.9800 . ? 
C45 C46 1.414(16) . ? 
C45 H37A 0.9907 . ? 
C45 H37B 0.9913 . ? 
C46 C47 1.391(19) . ? 
C46 H38 0.9500 . ? 
C47 C48 1.485(15) . ? 
C47 H39 0.9500 . ? 
C48 H40A 0.9800 . ? 
C48 H40B 0.9800 . ? 
C48 H40C 0.9800 . ? 
C38 C37 1.406(17) . ? 
C38 C39 1.516(15) . ? 
C38 H41A 1.0000 . ? 
C37 C44 1.480(18) . ? 
C37 H42A 1.0000 . ? 
C44 C43 1.498(17) . ? 
C44 H43A 0.9900 . ? 
C44 H43B 0.9900 . ? 
C43 C42 1.530(16) . ? 
C43 H44A 0.9900 . ? 
C43 H44B 0.9900 . ? 
C42 C41 1.340(15) . ? 
C42 H45A 1.0000 . ? 
C41 C40 1.536(15) . ? 
C41 H46A 1.0000 . ? 
C40 C39 1.503(15) . ? 
C40 H47A 0.9900 . ? 
C40 H47B 0.9900 . ? 
C39 H48A 0.9900 . ? 
C39 H48B 0.9900 . ? 
C49 C50 1.3900 . ? 
C49 C54 1.3900 . ? 
C49 H49 0.9500 . ? 
C50 C51 1.3900 . ? 
C50 H50 0.9500 . ? 
C51 C52 1.3900 . ? 
C51 H51 0.9500 . ? 
C52 C53 1.3900 . ? 
C52 H52 0.9500 . ? 
C53 C54 1.3900 . ? 
C53 H53 0.9500 . ? 
C54 H54 0.9500 . ? 
C55 C56 1.3900 . ? 
C55 C60 1.3900 . ? 
C55 H55 0.9500 . ? 
C56 C57 1.3900 . ? 
C56 H56 0.9500 . ? 
C57 C58 1.3900 . ? 
C57 H57 0.9500 . ? 
C58 C59 1.3900 . ? 
C58 H58 0.9500 . ? 
C59 C60 1.3900 . ? 
C59 H59 0.9500 . ? 
C60 H60 0.9500 . ? 
Sb1 F5 1.824(8) . ? 
Sb1 F6 1.831(8) . ? 
Sb1 F4 1.835(8) . ? 
Sb1 F2 1.836(8) . ? 
Sb1 F1 1.850(7) . ? 
Sb1 F3 1.854(7) . ? 
Sb2 F7 1.825(9) . ? 
Sb2 F8 1.832(9) . ? 
Sb2 F11 1.84(3) . ? 
Sb2 F9 1.86(2) . ? 
Sb2 F10 1.88(3) . ? 
Sb2 F12 1.88(3) . ? 
 
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 
C21 Ir1 C38 86.4(5) . . ? 
C21 Ir1 C37 85.5(4) . . ? 
C38 Ir1 C37 37.1(4) . . ? 
C21 Ir1 C46 82.4(5) . . ? 
C38 Ir1 C46 153.4(5) . . ? 
C37 Ir1 C46 117.7(5) . . ? 
C21 Ir1 C45 102.5(5) . . ? 
C38 Ir1 C45 168.8(4) . . ? 
C37 Ir1 C45 149.1(5) . . ? 
C46 Ir1 C45 36.9(4) . . ? 
C21 Ir1 P1 75.0(4) . . ? 
C38 Ir1 P1 89.9(3) . . ? 
C37 Ir1 P1 125.0(4) . . ? 
C46 Ir1 P1 110.1(3) . . ? 
C45 Ir1 P1 85.9(3) . . ? 
C21 Ir1 C41 156.4(4) . . ? 
C38 Ir1 C41 77.3(4) . . ? 
C37 Ir1 C41 91.4(5) . . ? 
C46 Ir1 C41 119.3(4) . . ? 
C45 Ir1 C41 92.1(4) . . ? 
P1 Ir1 C41 87.9(3) . . ? 
C21 Ir1 C42 160.8(4) . . ? 
C38 Ir1 C42 83.6(4) . . ? 
C37 Ir1 C42 76.6(5) . . ? 
C46 Ir1 C42 99.6(4) . . ? 
C45 Ir1 C42 89.7(4) . . ? 
P1 Ir1 C42 121.2(3) . . ? 
C41 Ir1 C42 33.7(4) . . ? 
C21 Ir1 C47 89.9(5) . . ? 
C38 Ir1 C47 121.5(5) . . ? 
C37 Ir1 C47 84.5(5) . . ? 
C46 Ir1 C47 35.0(5) . . ? 
C45 Ir1 C47 66.0(5) . . ? 
P1 Ir1 C47 144.5(5) . . ? 
C41 Ir1 C47 113.1(5) . . ? 
C42 Ir1 C47 81.5(5) . . ? 
O1 P1 O2 101.7(3) . . ? 
O1 P1 N1 99.4(4) . . ? 
O2 P1 N1 112.9(4) . . ? 
O1 P1 Ir1 124.1(3) . . ? 
O2 P1 Ir1 110.0(3) . . ? 
N1 P1 Ir1 108.4(3) . . ? 
C1 O1 P1 120.8(6) . . ? 
C20 O2 P1 123.8(6) . . ? 
C22 N1 C29 113.9(8) . . ? 
C22 N1 P1 114.2(7) . . ? 
C29 N1 P1 128.3(7) . . ? 
C10 C1 O1 120.3(8) . . ? 
C10 C1 C2 122.4(10) . . ? 
O1 C1 C2 117.3(9) . . ? 
C3 C2 C1 118.9(10) . . ? 
C3 C2 H2 120.5 . . ? 
C1 C2 H2 120.5 . . ? 
C2 C3 C4 122.3(10) . . ? 
C2 C3 H3 118.9 . . ? 
C4 C3 H3 118.9 . . ? 
C5 C4 C9 120.1(11) . . ? 
C5 C4 C3 122.3(11) . . ? 
C9 C4 C3 117.6(10) . . ? 
C6 C5 C4 121.0(11) . . ? 
C6 C5 H5 119.5 . . ? 
C4 C5 H5 119.5 . . ? 
C5 C6 C7 119.8(11) . . ? 
C5 C6 H6 120.1 . . ? 
C7 C6 H6 120.1 . . ? 
C8 C7 C6 120.4(11) . . ? 
C8 C7 H7 119.8 . . ? 
C6 C7 H7 119.8 . . ? 
C7 C8 C9 122.0(11) . . ? 
C7 C8 H8 119.0 . . ? 
C9 C8 H8 119.0 . . ? 
C4 C9 C10 120.9(10) . . ? 
C4 C9 C8 116.7(10) . . ? 
C10 C9 C8 122.4(10) . . ? 
C1 C10 C9 117.2(9) . . ? 
C1 C10 C11 120.1(8) . . ? 
C9 C10 C11 122.7(9) . . ? 
C20 C11 C12 117.4(9) . . ? 
C20 C11 C10 121.0(9) . . ? 
C12 C11 C10 121.6(9) . . ? 
C11 C12 C17 118.4(9) . . ? 
C11 C12 C13 122.9(9) . . ? 
C17 C12 C13 118.7(10) . . ? 
C14 C13 C12 120.6(11) . . ? 
C14 C13 H13 119.7 . . ? 
C12 C13 H13 119.7 . . ? 
C13 C14 C15 121.8(12) . . ? 
C13 C14 H14 119.1 . . ? 
C15 C14 H14 119.1 . . ? 
C14 C15 C16 119.4(12) . . ? 
C14 C15 H15 120.3 . . ? 
C16 C15 H15 120.3 . . ? 
C15 C16 C17 121.3(12) . . ? 
C15 C16 H16 119.3 . . ? 
C17 C16 H16 119.3 . . ? 
C18 C17 C12 120.4(9) . . ? 
C18 C17 C16 121.4(10) . . ? 
C12 C17 C16 118.1(10) . . ? 
C19 C18 C17 121.3(10) . . ? 
C19 C18 H18 119.3 . . ? 
C17 C18 H18 119.3 . . ? 
C18 C19 C20 118.4(9) . . ? 
C18 C19 H19 120.8 . . ? 
C20 C19 H19 120.8 . . ? 
C11 C20 O2 120.1(8) . . ? 
C11 C20 C19 123.5(9) . . ? 
O2 C20 C19 116.1(8) . . ? 
N1 C22 C21 108.8(9) . . ? 
N1 C22 C23 113.1(8) . . ? 
C21 C22 C23 110.1(9) . . ? 
N1 C22 H21A 108.3 . . ? 
C21 C22 H21A 108.3 . . ? 
C23 C22 H21A 108.3 . . ? 
C24 C23 C28 120.0 . . ? 
C24 C23 C22 122.3(6) . . ? 
C28 C23 C22 117.5(6) . . ? 
C23 C24 C25 120.0 . . ? 
C23 C24 H23 120.0 . . ? 
C25 C24 H23 120.0 . . ? 
C24 C25 C26 120.0 . . ? 
C24 C25 H24 120.0 . . ? 
C26 C25 H24 120.0 . . ? 
C25 C26 C27 120.0 . . ? 
C25 C26 H25 120.0 . . ? 
C27 C26 H25 120.0 . . ? 
C28 C27 C26 120.0 . . ? 
C28 C27 H26 120.0 . . ? 
C26 C27 H26 120.0 . . ? 
C27 C28 C23 120.0 . . ? 
C27 C28 H27 120.0 . . ? 
C23 C28 H27 120.0 . . ? 
C22 C21 Ir1 115.8(9) . . ? 
C22 C21 H28A 108.3 . . ? 
Ir1 C21 H28A 108.3 . . ? 
C22 C21 H28B 108.3 . . ? 
Ir1 C21 H28B 108.3 . . ? 
H28A C21 H28B 107.4 . . ? 
N1 C29 C30 114.1(7) . . ? 
N1 C29 C36 112.0(8) . . ? 
C30 C29 C36 114.4(8) . . ? 
N1 C29 H29A 105.0 . . ? 
C30 C29 H29A 105.0 . . ? 
C36 C29 H29A 105.0 . . ? 
C31 C30 C35 120.0 . . ? 
C31 C30 C29 117.4(6) . . ? 
C35 C30 C29 122.6(6) . . ? 
C32 C31 C30 120.0 . . ? 
C32 C31 H31 120.0 . . ? 
C30 C31 H31 120.0 . . ? 
C31 C32 C33 120.0 . . ? 
C31 C32 H32 120.0 . . ? 
C33 C32 H32 120.0 . . ? 
C32 C33 C34 120.0 . . ? 
C32 C33 H33 120.0 . . ? 
C34 C33 H33 120.0 . . ? 
C35 C34 C33 120.0 . . ? 
C35 C34 H34 120.0 . . ? 
C33 C34 H34 120.0 . . ? 
C34 C35 C30 120.0 . . ? 
C34 C35 H35 120.0 . . ? 
C30 C35 H35 120.0 . . ? 
C29 C36 H36A 109.5 . . ? 
C29 C36 H36B 109.5 . . ? 
H36A C36 H36B 109.5 . . ? 
C29 C36 H36C 109.5 . . ? 
H36A C36 H36C 109.5 . . ? 
H36B C36 H36C 109.5 . . ? 
C46 C45 Ir1 71.2(6) . . ? 
C46 C45 H37A 116.2 . . ? 
Ir1 C45 H37A 115.8 . . ? 
C46 C45 H37B 117.7 . . ? 
Ir1 C45 H37B 116.9 . . ? 
H37A C45 H37B 113.0 . . ? 
C47 C46 C45 127.5(12) . . ? 
C47 C46 Ir1 78.3(6) . . ? 
C45 C46 Ir1 71.9(6) . . ? 
C47 C46 H38 116.2 . . ? 
C45 C46 H38 116.2 . . ? 
Ir1 C46 H38 125.5 . . ? 
C46 C47 C48 123.4(17) . . ? 
C46 C47 Ir1 66.8(7) . . ? 
C48 C47 Ir1 124.6(8) . . ? 
C46 C47 H39 118.3 . . ? 
C48 C47 H39 118.3 . . ? 
Ir1 C47 H39 79.5 . . ? 
C47 C48 H40A 109.5 . . ? 
C47 C48 H40B 109.5 . . ? 
H40A C48 H40B 109.5 . . ? 
C47 C48 H40C 109.5 . . ? 
H40A C48 H40C 109.5 . . ? 
H40B C48 H40C 109.5 . . ? 
C37 C38 C39 121.7(11) . . ? 
C37 C38 Ir1 71.6(7) . . ? 
C39 C38 Ir1 115.9(7) . . ? 
C37 C38 H41A 113.7 . . ? 
C39 C38 H41A 113.7 . . ? 
Ir1 C38 H41A 113.7 . . ? 
C38 C37 C44 124.6(12) . . ? 
C38 C37 Ir1 71.4(7) . . ? 
C44 C37 Ir1 112.5(9) . . ? 
C38 C37 H42A 113.7 . . ? 
C44 C37 H42A 113.7 . . ? 
Ir1 C37 H42A 113.7 . . ? 
C37 C44 C43 115.9(11) . . ? 
C37 C44 H43A 108.3 . . ? 
C43 C44 H43A 108.3 . . ? 
C37 C44 H43B 108.3 . . ? 
C43 C44 H43B 108.3 . . ? 
H43A C44 H43B 107.4 . . ? 
C44 C43 C42 112.5(10) . . ? 
C44 C43 H44A 109.1 . . ? 
C42 C43 H44A 109.1 . . ? 
C44 C43 H44B 109.1 . . ? 
C42 C43 H44B 109.1 . . ? 
H44A C43 H44B 107.8 . . ? 
C41 C42 C43 126.0(11) . . ? 
C41 C42 Ir1 72.5(7) . . ? 
C43 C42 Ir1 112.6(8) . . ? 
C41 C42 H45A 112.9 . . ? 
C43 C42 H45A 112.9 . . ? 
Ir1 C42 H45A 112.9 . . ? 
C42 C41 C40 121.5(10) . . ? 
C42 C41 Ir1 73.8(7) . . ? 
C40 C41 Ir1 110.7(7) . . ? 
C42 C41 H46A 114.7 . . ? 
C40 C41 H46A 114.7 . . ? 
Ir1 C41 H46A 114.7 . . ? 
C39 C40 C41 113.1(10) . . ? 
C39 C40 H47A 109.0 . . ? 
C41 C40 H47A 109.0 . . ? 
C39 C40 H47B 109.0 . . ? 
C41 C40 H47B 109.0 . . ? 
H47A C40 H47B 107.8 . . ? 
C40 C39 C38 115.1(9) . . ? 
C40 C39 H48A 108.5 . . ? 
C38 C39 H48A 108.5 . . ? 
C40 C39 H48B 108.5 . . ? 
C38 C39 H48B 108.5 . . ? 
H48A C39 H48B 107.5 . . ? 
C50 C49 C54 120.0 . . ? 
C50 C49 H49 120.0 . . ? 
C54 C49 H49 120.0 . . ? 
C49 C50 C51 120.0 . . ? 
C49 C50 H50 120.0 . . ? 
C51 C50 H50 120.0 . . ? 
C52 C51 C50 120.0 . . ? 
C52 C51 H51 120.0 . . ? 
C50 C51 H51 120.0 . . ? 
C51 C52 C53 120.0 . . ? 
C51 C52 H52 120.0 . . ? 
C53 C52 H52 120.0 . . ? 
C54 C53 C52 120.0 . . ? 
C54 C53 H53 120.0 . . ? 
C52 C53 H53 120.0 . . ? 
C53 C54 C49 120.0 . . ? 
C53 C54 H54 120.0 . . ? 
C49 C54 H54 120.0 . . ? 
C56 C55 C60 120.0 . . ? 
C56 C55 H55 120.0 . . ? 
C60 C55 H55 120.0 . . ? 
C57 C56 C55 120.0 . . ? 
C57 C56 H56 120.0 . . ? 
C55 C56 H56 120.0 . . ? 
C56 C57 C58 120.0 . . ? 
C56 C57 H57 120.0 . . ? 
C58 C57 H57 120.0 . . ? 
C59 C58 C57 120.0 . . ? 
C59 C58 H58 120.0 . . ? 
C57 C58 H58 120.0 . . ? 
C60 C59 C58 120.0 . . ? 
C60 C59 H59 120.0 . . ? 
C58 C59 H59 120.0 . . ? 
C59 C60 C55 120.0 . . ? 
C59 C60 H60 120.0 . . ? 
C55 C60 H60 120.0 . . ? 
F5 Sb1 F6 175.3(7) . . ? 
F5 Sb1 F4 94.2(8) . . ? 
F6 Sb1 F4 90.3(8) . . ? 
F5 Sb1 F2 91.1(5) . . ? 
F6 Sb1 F2 90.3(5) . . ? 
F4 Sb1 F2 89.7(4) . . ? 
F5 Sb1 F1 89.3(4) . . ? 
F6 Sb1 F1 89.2(4) . . ? 
F4 Sb1 F1 91.0(4) . . ? 
F2 Sb1 F1 179.2(5) . . ? 
F5 Sb1 F3 85.9(7) . . ? 
F6 Sb1 F3 89.6(7) . . ? 
F4 Sb1 F3 178.7(5) . . ? 
F2 Sb1 F3 89.1(4) . . ? 
F1 Sb1 F3 90.3(4) . . ? 
F7 Sb2 F8 167.3(17) . . ? 
F7 Sb2 F11 97.5(16) . . ? 
F8 Sb2 F11 86.9(13) . . ? 
F7 Sb2 F9 80.0(14) . . ? 
F8 Sb2 F9 89.0(13) . . ? 
F11 Sb2 F9 81.7(12) . . ? 
F7 Sb2 F10 98.7(17) . . ? 
F8 Sb2 F10 92.4(14) . . ? 
F11 Sb2 F10 98.4(12) . . ? 
F9 Sb2 F10 178.6(16) . . ? 
F7 Sb2 F12 93.0(17) . . ? 
F8 Sb2 F12 81.9(14) . . ? 
F11 Sb2 F12 168.7(15) . . ? 
F9 Sb2 F12 96.0(12) . . ? 
F10 Sb2 F12 84.2(12) . . ? 
 
_diffrn_measured_fraction_theta_max    0.989 
_diffrn_reflns_theta_full              25.53 
_diffrn_measured_fraction_theta_full   0.989 
_refine_diff_density_max    1.444 
_refine_diff_density_min   -1.722 
_refine_diff_density_rms    0.106 
_publ_requested_category         FM 
 
_publ_section_references 
; 
Allen, F.H. and Kennard, O. (1993).  Chemical Design Automation News. 
8(1), 1 & 31-37. 
 
Allen, F.H., Kennard, O., and Taylor, R. (1983).  Accounts Chem. Res. 
16, 146-153. 
 
Bruker (2001). SMART.  Bruker AXS, Inc., Madison, Wisconsin, USA. 
 
Bruker (2005). SAINT, SHELXTL, XCIF, XPREP.  Bruker AXS, Inc., Madison, 
Wisconsin, USA. 
 
Bruker (2007).  SADABS. Bruker AXS, Inc., Madison, Wisconsin, USA. 
 
Flack, H. D. (1983), Acta Cryst. A39, 876-881. 
Flack, H. D. (2000), J. Appl. Cryst., 33, 1143-1148. 
 
; 
 
_publ_section_figure_captions 
; 
Figure 1.  SHELXTL (Bruker, 2005) plot of the host cation showing 35% 
probability ellipsoids for non-H atoms and circles of arbitrary size for 
H atoms.  H atoms, the two benzene solvates and the disordered SbF6 anion 
were omitted for clarity.
; 
 
_publ_section_exptl_prep 
; 
Crystals were grown from benzene solution. 
; 
 
_publ_section_exptl_refinement 
; 
The proposed model includes two benzene solvates and two disordered sites 
for the SbF6 anion.  The common geometry refined for the two disordered 
anion sites was restrained to an octahedron using effective standard 
deviations of 0.01 and 0.02\%A for bond lengths and bond angles, 
respectively.  The common anion geometry converged in satisfactory 
agreement with expected values (Allen et al, 1983, 1993).  Phenyl ring C 
atom sites C22-27 and C30-35 were refined as rigid idealized groups. 
Rigid-bond restraints (esd 0.01) were imposed on displacement parameters 
for all disordered sites and similar displacement amplitudes (esd 0.01) 
were imposed on disordered sites overlapping by less than the sum of 
van der Waals radii.  Methyl H atom positions, R-CH~3~, were optimized 
by rotation about R-C bonds with idealized C-H, R--H and H--H distances. 
Remaining H atoms were included as riding idealized contributors.  Methyl 
H atom U's were assigned as 1.5 times U~eq~ of the carrier atom; remaining 
H atom U's were assigned as 1.2 times carrier U~eq~.  On the basis of 4810 
unmerged Friedel opposites, the fractional contribution of the racemic twin 
was negligible (Flack, 1983 & 2000). 
; 
 
_publ_contact_author 
; 
Scott R. Wilson 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
; 
_publ_contact_author_phone        '1  217 244 1708' 
_publ_contact_author_fax          '1  217 244 8068' 
_publ_contact_author_email        srwilson@uiuc.edu 
_publ_contact_letter 
; 
Please consider this CIF submission for publication as a structural paper 
in Acta Crystallographica E. 
; 
_publ_requested_journal           'Acta Crystallographica E' 
_publ_requested_coeditor_name     ? 
 
_publ_section_title 
; 
 ? 
; 
 
_publ_section_abstract 
; 
 ? 
; 
 
_publ_section_comment 
; 
 ? 
; 
 
_publ_section_acknowledgements 
; 
The Materials Chemistry Laboratory at the University of Illinois was 
supported in part by grants NSF CHE 95-03145 and NSF CHE 03-43032 
from the National Science Foundation. 
; 
 
loop_ 
 _publ_author_name 
 _publ_author_address 
'Wilson, Scott R.' 
; 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
; 
'Prussak-Wieckowska, Teresa' 
; 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
; 
'Gao, Yi-Gui' 
; 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
; 
'Ramesh, Maya' 
; 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
; 
 
loop_ 
 _exptl_crystal_face_index_h 
 _exptl_crystal_face_index_k 
 _exptl_crystal_face_index_l 
 _exptl_crystal_face_perp_dist 
    0.00    0.00    1.00    0.0400 
    0.00    0.00   -1.00    0.0400 
    0.00   -1.00    0.00    0.0450 
    0.00    1.00    0.00    0.0450 
   -1.00    0.00    0.00    0.1400 
    1.00    0.00    1.00    0.1200