# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004


data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Sung-Jin Kim'
'Chong Shik Chin'
'Sehye Kim'
'Sung-Jin Kim'
'Mieock Kim'
'Myung Ki Lee'
'Hyungeui Lee'

_publ_contact_author_name        'Prof Sung-Jin Kim'
_publ_contact_author_address     
;
Department of Chemistry
Ewha Womans University
Seoul
120-750
KOREA
;

_publ_contact_author_email       SJKIM@EWHA.AC.KR

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
[Re6Te8(CN)6][{Ir(CO)(PPh3)2}6](OTf)2 : A New Re6
Cluster-Supported Iridium(I) Compound
;

data_[Te8{Re-CN-Ir(CO)(PPh3)2}6](Otf)2
_database_code_depnum_ccdc_archive 'CCDC 233539'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C230 H180 F6 Ir6 N6 O12 P12 Re6 S2 Te8'
_chemical_formula_weight         7060.76

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-R 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   21.6325(3)
_cell_length_b                   21.6325(3)
_cell_length_c                   48.8452(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     19795.5(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    76830
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9876
_exptl_absorpt_coefficient_mu    6.760
# Absorption correction

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            36896
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         27.50
_reflns_number_total             10080
_reflns_number_gt                7281
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2002)'
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        Denzo-SMN
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXTL V6.12(Sheldrick, 2001)'
_computing_molecular_graphics    'SHELXTL V6.12'
_computing_publication_material  'SHELXTL V6.12'

_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10080
_refine_ls_number_parameters     409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.2042
_refine_ls_wR_factor_gt          0.1839
_refine_ls_goodness_of_fit_ref   1.371
_refine_ls_restrained_S_all      1.371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.15162(2) 0.34382(2) 0.245706(9) 0.03890(15) Uani 1 1 d . . .
Re1 Re 0.28784(2) 0.583382(19) 0.189095(7) 0.02854(14) Uani 1 1 d . . .
Te1 Te 0.3333 0.6667 0.23419(2) 0.0327(3) Uani 1 3 d S . .
Te2 Te 0.24304(4) 0.50202(3) 0.143523(13) 0.03248(18) Uani 1 1 d . . .
P1 P 0.19511(17) 0.28028(16) 0.22162(7) 0.0439(7) Uani 1 1 d . . .
P2 P 0.11542(17) 0.40347(17) 0.27559(6) 0.0434(7) Uani 1 1 d . . .
O1 O 0.0542(5) 0.2044(5) 0.2722(2) 0.066(3) Uani 1 1 d . . .
N1 N 0.2093(5) 0.4373(5) 0.22440(18) 0.0370(19) Uani 1 1 d . . .
C1 C 0.0924(7) 0.2588(7) 0.2621(3) 0.051(3) Uani 1 1 d . . .
C2 C 0.2365(5) 0.4890(5) 0.2123(2) 0.034(2) Uani 1 1 d . . .
C11 C 0.2153(8) 0.2289(7) 0.2458(3) 0.059(3) Uani 1 1 d . . .
C12 C 0.1871(12) 0.1549(9) 0.2420(4) 0.091(6) Uani 1 1 d . . .
H12A H 0.1585 0.1309 0.2266 0.109 Uiso 1 1 calc R . .
C13 C 0.2025(18) 0.1188(12) 0.2616(5) 0.130(10) Uani 1 1 d . . .
H13A H 0.1799 0.0682 0.2614 0.156 Uiso 1 1 calc R . .
C14 C 0.2557(16) 0.1616(17) 0.2831(5) 0.127(10) Uani 1 1 d . . .
H14A H 0.2734 0.1392 0.2949 0.152 Uiso 1 1 calc R . .
C15 C 0.2781(12) 0.2294(13) 0.2858(4) 0.094(7) Uani 1 1 d . . .
H15A H 0.3093 0.2544 0.3006 0.113 Uiso 1 1 calc R . .
C16 C 0.2588(8) 0.2661(10) 0.2684(3) 0.072(4) Uani 1 1 d . . .
H16A H 0.2741 0.3151 0.2714 0.086 Uiso 1 1 calc R . .
C21 C 0.1348(7) 0.2168(6) 0.1962(3) 0.048(3) Uani 1 1 d . . .
C22 C 0.0619(9) 0.1867(7) 0.1992(3) 0.069(4) Uani 1 1 d . . .
H22A H 0.0448 0.2020 0.2142 0.082 Uiso 1 1 calc R . .
C23 C 0.0118(9) 0.1354(8) 0.1817(4) 0.074(4) Uani 1 1 d . . .
H23A H -0.0380 0.1129 0.1852 0.089 Uiso 1 1 calc R . .
C24 C 0.0400(8) 0.1184(8) 0.1579(4) 0.078(5) Uani 1 1 d . . .
H24A H 0.0087 0.0870 0.1443 0.094 Uiso 1 1 calc R . .
C25 C 0.1126(10) 0.1479(8) 0.1552(3) 0.075(5) Uani 1 1 d . . .
H25A H 0.1315 0.1369 0.1396 0.090 Uiso 1 1 calc R . .
C26 C 0.1582(8) 0.1936(6) 0.1751(3) 0.059(3) Uani 1 1 d . . .
H26A H 0.2077 0.2092 0.1738 0.071 Uiso 1 1 calc R . .
C31 C 0.2773(6) 0.3279(6) 0.2016(3) 0.047(3) Uani 1 1 d . . .
C32 C 0.3348(7) 0.3151(8) 0.2058(3) 0.059(3) Uani 1 1 d . . .
H32A H 0.3339 0.2859 0.2205 0.071 Uiso 1 1 calc R . .
C33 C 0.3920(8) 0.3464(8) 0.1881(3) 0.068(4) Uani 1 1 d . . .
H33A H 0.4309 0.3380 0.1902 0.081 Uiso 1 1 calc R . .
C34 C 0.3925(8) 0.3897(8) 0.1673(3) 0.065(4) Uani 1 1 d . . .
H34A H 0.4324 0.4116 0.1553 0.078 Uiso 1 1 calc R . .
C35 C 0.3362(7) 0.4019(6) 0.1634(3) 0.051(3) Uani 1 1 d . . .
H35A H 0.3374 0.4320 0.1490 0.062 Uiso 1 1 calc R . .
C36 C 0.2783(7) 0.3697(6) 0.1807(3) 0.046(3) Uani 1 1 d . . .
H36A H 0.2388 0.3768 0.1780 0.055 Uiso 1 1 calc R . .
C41 C 0.0463(8) 0.3469(7) 0.2999(3) 0.058(3) Uani 1 1 d . . .
C42 C -0.0189(8) 0.3457(9) 0.3008(3) 0.070(4) Uani 1 1 d . . .
H42A H -0.0284 0.3741 0.2886 0.084 Uiso 1 1 calc R . .
C43 C -0.0697(9) 0.3017(11) 0.3201(4) 0.092(6) Uani 1 1 d . . .
H43A H -0.1136 0.3016 0.3212 0.110 Uiso 1 1 calc R . .
C44 C -0.0585(10) 0.2597(8) 0.3369(4) 0.081(5) Uani 1 1 d . . .
H44A H -0.0952 0.2281 0.3490 0.097 Uiso 1 1 calc R . .
C45 C 0.0074(10) 0.2625(8) 0.3368(3) 0.074(4) Uani 1 1 d . . .
H45A H 0.0167 0.2347 0.3494 0.088 Uiso 1 1 calc R . .
C46 C 0.0583(8) 0.3059(7) 0.3184(3) 0.061(4) Uani 1 1 d . . .
H46A H 0.1031 0.3077 0.3183 0.073 Uiso 1 1 calc R . .
C51 C 0.1889(7) 0.4656(7) 0.2980(2) 0.046(3) Uani 1 1 d . . .
C52 C 0.1779(8) 0.4715(8) 0.3256(3) 0.062(4) Uani 1 1 d . . .
H52A H 0.1314 0.4430 0.3330 0.075 Uiso 1 1 calc R . .
C53 C 0.2321(9) 0.5174(7) 0.3424(3) 0.063(4) Uani 1 1 d . . .
H53A H 0.2237 0.5198 0.3613 0.076 Uiso 1 1 calc R . .
C54 C 0.2995(9) 0.5605(8) 0.3314(3) 0.064(4) Uani 1 1 d . . .
H54A H 0.3376 0.5920 0.3430 0.077 Uiso 1 1 calc R . .
C55 C 0.3114(8) 0.5577(7) 0.3042(3) 0.060(3) Uani 1 1 d . . .
H55A H 0.3575 0.5879 0.2967 0.072 Uiso 1 1 calc R . .
C56 C 0.2537(6) 0.5088(7) 0.2867(3) 0.052(3) Uani 1 1 d . . .
H56A H 0.2612 0.5070 0.2676 0.063 Uiso 1 1 calc R . .
C61 C 0.0798(7) 0.4552(7) 0.2600(3) 0.049(3) Uani 1 1 d . . .
C62 C 0.0978(8) 0.5214(8) 0.2693(3) 0.065(4) Uani 1 1 d . . .
H62A H 0.1336 0.5445 0.2829 0.078 Uiso 1 1 calc R . .
C63 C 0.0608(10) 0.5551(10) 0.2579(4) 0.083(5) Uani 1 1 d . . .
H63A H 0.0687 0.5990 0.2654 0.100 Uiso 1 1 calc R . .
C64 C 0.0161(10) 0.5264(11) 0.2372(4) 0.080(6) Uani 1 1 d . . .
H64A H -0.0046 0.5516 0.2291 0.096 Uiso 1 1 calc R . .
C65 C -0.0008(7) 0.4601(10) 0.2272(3) 0.069(4) Uani 1 1 d . . .
H65A H -0.0355 0.4388 0.2131 0.083 Uiso 1 1 calc R . .
C66 C 0.0323(7) 0.4239(8) 0.2374(3) 0.061(4) Uani 1 1 d . . .
H66A H 0.0236 0.3799 0.2297 0.073 Uiso 1 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 0.0437(3) 0.0369(2) 0.0328(2) 0.00869(16) 0.00628(17) 0.01769(19)
Re1 0.0348(2) 0.0333(2) 0.0172(2) 0.00109(13) 0.00077(14) 0.01679(16)
Te1 0.0408(4) 0.0408(4) 0.0166(5) 0.000 0.000 0.02040(19)
Te2 0.0384(4) 0.0340(3) 0.0231(3) -0.0024(2) -0.0011(2) 0.0166(3)
P1 0.0530(17) 0.0387(15) 0.0377(16) 0.0061(12) 0.0040(13) 0.0213(13)
P2 0.0513(17) 0.0493(16) 0.0299(15) 0.0113(12) 0.0074(12) 0.0253(14)
O1 0.061(5) 0.048(5) 0.051(6) 0.018(4) 0.008(4) -0.001(4)
N1 0.044(5) 0.038(5) 0.028(5) 0.003(4) 0.004(4) 0.020(4)
C1 0.048(7) 0.057(7) 0.043(7) 0.002(6) 0.000(5) 0.024(6)
C2 0.040(5) 0.039(5) 0.023(5) 0.001(4) 0.001(4) 0.019(4)
C11 0.078(9) 0.057(8) 0.049(8) 0.010(6) -0.002(7) 0.038(7)
C12 0.166(19) 0.067(10) 0.068(11) 0.013(8) 0.008(11) 0.078(12)
C13 0.26(3) 0.099(15) 0.089(16) 0.031(13) 0.024(19) 0.13(2)
C14 0.20(3) 0.20(3) 0.063(13) 0.054(16) 0.029(15) 0.16(2)
C15 0.135(16) 0.159(19) 0.055(10) 0.036(11) 0.023(10) 0.123(16)
C16 0.075(10) 0.112(13) 0.045(8) 0.010(8) 0.004(7) 0.059(10)
C21 0.059(7) 0.042(6) 0.036(7) 0.007(5) 0.002(5) 0.020(6)
C22 0.084(10) 0.049(7) 0.060(10) -0.001(7) -0.005(8) 0.023(7)
C23 0.076(10) 0.057(8) 0.075(12) -0.007(8) -0.008(9) 0.022(8)
C24 0.060(9) 0.059(9) 0.090(13) -0.013(8) -0.008(8) 0.011(7)
C25 0.101(13) 0.065(9) 0.054(10) -0.014(7) 0.011(8) 0.036(9)
C26 0.063(8) 0.036(6) 0.065(10) -0.005(6) 0.005(7) 0.016(6)
C31 0.054(7) 0.048(6) 0.042(7) -0.006(5) 0.004(5) 0.028(6)
C32 0.069(9) 0.077(9) 0.039(7) 0.005(6) 0.003(6) 0.042(8)
C33 0.056(8) 0.080(10) 0.068(10) -0.020(8) 0.010(7) 0.035(8)
C34 0.064(8) 0.065(9) 0.052(9) -0.013(7) 0.008(7) 0.023(7)
C35 0.060(7) 0.034(6) 0.051(8) -0.003(5) 0.012(6) 0.017(5)
C36 0.053(7) 0.033(5) 0.047(7) -0.001(5) 0.006(5) 0.018(5)
C41 0.072(9) 0.057(7) 0.043(8) 0.013(6) 0.018(6) 0.031(7)
C42 0.058(8) 0.085(10) 0.062(10) 0.029(8) 0.024(7) 0.034(8)
C43 0.072(10) 0.127(16) 0.078(13) 0.042(12) 0.040(9) 0.052(11)
C44 0.088(12) 0.057(9) 0.069(11) 0.019(8) 0.030(9) 0.015(8)
C45 0.104(13) 0.070(10) 0.044(9) 0.013(7) 0.012(8) 0.042(9)
C46 0.075(9) 0.067(9) 0.053(8) 0.018(7) 0.009(7) 0.044(8)
C51 0.062(7) 0.056(7) 0.025(6) 0.006(5) 0.003(5) 0.033(6)
C52 0.076(9) 0.061(8) 0.050(9) 0.001(6) 0.001(7) 0.035(7)
C53 0.093(11) 0.063(8) 0.027(6) 0.003(6) -0.011(7) 0.035(8)
C54 0.087(10) 0.063(8) 0.036(7) 0.001(6) -0.004(7) 0.032(8)
C55 0.069(9) 0.056(8) 0.048(8) -0.003(6) -0.008(6) 0.026(7)
C56 0.047(7) 0.059(7) 0.042(7) 0.008(6) 0.005(5) 0.020(6)
C61 0.063(7) 0.065(8) 0.034(6) 0.013(5) 0.009(5) 0.044(7)
C62 0.069(9) 0.070(9) 0.068(10) 0.005(7) -0.002(7) 0.043(8)
C63 0.121(15) 0.091(12) 0.081(13) 0.011(10) 0.008(11) 0.087(12)
C64 0.093(12) 0.131(16) 0.059(11) 0.032(10) 0.023(9) 0.088(12)
C65 0.047(7) 0.110(13) 0.051(9) 0.028(9) 0.005(6) 0.040(8)
C66 0.052(7) 0.071(9) 0.061(9) 0.020(7) 0.017(7) 0.032(7)

_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 C1 1.820(13) . ?
Ir1 N1 2.050(9) . ?
Ir1 P2 2.328(3) . ?
Ir1 P1 2.335(3) . ?
Re1 C2 2.101(10) . ?
Re1 Te2 2.6716(7) 15 ?
Re1 Te2 2.6797(7) 14_455 ?
Re1 Re1 2.6910(6) 15 ?
Re1 Re1 2.6911(6) 14_455 ?
Re1 Te2 2.6992(7) . ?
Re1 Te1 2.7007(9) . ?
Re1 Re1 2.7063(6) 3_565 ?
Re1 Re1 2.7063(6) 2_665 ?
Te1 Re1 2.7007(9) 3_565 ?
Te1 Re1 2.7007(9) 2_665 ?
Te2 Re1 2.6718(7) 14_455 ?
Te2 Re1 2.6797(7) 15 ?
P1 C11 1.817(13) . ?
P1 C21 1.826(13) . ?
P1 C31 1.830(13) . ?
P2 C61 1.815(12) . ?
P2 C41 1.820(13) . ?
P2 C51 1.842(13) . ?
O1 C1 1.156(15) . ?
N1 C2 1.137(13) . ?
C11 C12 1.41(2) . ?
C11 C16 1.42(2) . ?
C12 C13 1.38(3) . ?
C13 C14 1.49(4) . ?
C14 C15 1.30(3) . ?
C15 C16 1.36(2) . ?
C21 C26 1.353(18) . ?
C21 C22 1.38(2) . ?
C22 C23 1.39(2) . ?
C23 C24 1.44(2) . ?
C24 C25 1.37(2) . ?
C25 C26 1.38(2) . ?
C31 C36 1.354(17) . ?
C31 C32 1.418(18) . ?
C32 C33 1.379(19) . ?
C33 C34 1.38(2) . ?
C34 C35 1.38(2) . ?
C35 C36 1.378(17) . ?
C41 C46 1.378(18) . ?
C41 C42 1.40(2) . ?
C42 C43 1.40(2) . ?
C43 C44 1.34(2) . ?
C44 C45 1.39(3) . ?
C45 C46 1.37(2) . ?
C51 C56 1.355(17) . ?
C51 C52 1.385(18) . ?
C52 C53 1.368(19) . ?
C53 C54 1.39(2) . ?
C54 C55 1.36(2) . ?
C55 C56 1.445(18) . ?
C61 C62 1.360(19) . ?
C61 C66 1.42(2) . ?
C62 C63 1.44(2) . ?
C63 C64 1.32(3) . ?
C64 C65 1.38(2) . ?
C65 C66 1.39(2) . ?

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
C1 Ir1 N1 173.8(5) . . ?
C1 Ir1 P2 91.2(4) . . ?
N1 Ir1 P2 88.8(3) . . ?
C1 Ir1 P1 85.1(4) . . ?
N1 Ir1 P1 95.7(3) . . ?
P2 Ir1 P1 171.29(11) . . ?
C2 Re1 Te2 89.7(3) . 15 ?
C2 Re1 Te2 90.1(3) . 14_455 ?
Te2 Re1 Te2 178.31(3) 15 14_455 ?
C2 Re1 Re1 133.0(3) . 15 ?
Te2 Re1 Re1 60.442(16) 15 15 ?
Te2 Re1 Re1 120.71(2) 14_455 15 ?
C2 Re1 Re1 133.2(3) . 14_455 ?
Te2 Re1 Re1 120.82(2) 15 14_455 ?
Te2 Re1 Re1 60.341(16) 14_455 14_455 ?
Re1 Re1 Re1 60.377(18) 15 14_455 ?
C2 Re1 Te2 88.1(3) . . ?
Te2 Re1 Te2 90.922(17) 15 . ?
Te2 Re1 Te2 90.750(17) 14_455 . ?
Re1 Re1 Te2 59.62(2) 15 . ?
Re1 Re1 Te2 59.43(2) 14_455 . ?
C2 Re1 Te1 92.8(3) . . ?
Te2 Re1 Te1 89.250(17) 15 . ?
Te2 Re1 Te1 89.083(17) 14_455 . ?
Re1 Re1 Te1 119.743(16) 15 . ?
Re1 Re1 Te1 119.742(16) 14_455 . ?
Te2 Re1 Te1 179.08(2) . . ?
C2 Re1 Re1 136.9(3) . 3_565 ?
Te2 Re1 Re1 119.76(2) 15 3_565 ?
Te2 Re1 Re1 59.47(2) 14_455 3_565 ?
Re1 Re1 Re1 90.0 15 3_565 ?
Re1 Re1 Re1 59.810(9) 14_455 3_565 ?
Te2 Re1 Re1 119.234(17) . 3_565 ?
Te1 Re1 Re1 59.931(12) . 3_565 ?
C2 Re1 Re1 136.8(3) . 2_665 ?
Te2 Re1 Re1 59.77(2) 15 2_665 ?
Te2 Re1 Re1 119.47(2) 14_455 2_665 ?
Re1 Re1 Re1 59.811(9) 15 2_665 ?
Re1 Re1 Re1 90.0 14_455 2_665 ?
Te2 Re1 Re1 119.426(17) . 2_665 ?
Te1 Re1 Re1 59.931(12) . 2_665 ?
Re1 Re1 Re1 60.0 3_565 2_665 ?
Re1 Te1 Re1 60.14(2) 3_565 . ?
Re1 Te1 Re1 60.14(2) 3_565 2_665 ?
Re1 Te1 Re1 60.14(2) . 2_665 ?
Re1 Te2 Re1 60.76(2) 14_455 15 ?
Re1 Te2 Re1 60.135(19) 14_455 . ?
Re1 Te2 Re1 60.036(19) 15 . ?
C11 P1 C21 106.3(6) . . ?
C11 P1 C31 103.2(6) . . ?
C21 P1 C31 100.8(6) . . ?
C11 P1 Ir1 108.9(5) . . ?
C21 P1 Ir1 116.0(4) . . ?
C31 P1 Ir1 120.1(4) . . ?
C61 P2 C41 103.3(6) . . ?
C61 P2 C51 106.1(6) . . ?
C41 P2 C51 102.8(6) . . ?
C61 P2 Ir1 116.2(4) . . ?
C41 P2 Ir1 115.3(5) . . ?
C51 P2 Ir1 111.7(4) . . ?
C2 N1 Ir1 174.7(9) . . ?
O1 C1 Ir1 178.9(13) . . ?
N1 C2 Re1 178.4(10) . . ?
C12 C11 C16 122.2(14) . . ?
C12 C11 P1 120.7(13) . . ?
C16 C11 P1 117.1(11) . . ?
C13 C12 C11 118(2) . . ?
C12 C13 C14 118(2) . . ?
C15 C14 C13 120.6(18) . . ?
C14 C15 C16 123(2) . . ?
C15 C16 C11 117.8(18) . . ?
C26 C21 C22 117.1(13) . . ?
C26 C21 P1 122.6(10) . . ?
C22 C21 P1 120.1(11) . . ?
C21 C22 C23 124.2(16) . . ?
C22 C23 C24 116.0(16) . . ?
C25 C24 C23 119.3(15) . . ?
C24 C25 C26 120.4(15) . . ?
C21 C26 C25 122.3(14) . . ?
C36 C31 C32 121.1(12) . . ?
C36 C31 P1 117.8(9) . . ?
C32 C31 P1 120.8(10) . . ?
C33 C32 C31 118.2(14) . . ?
C32 C33 C34 119.8(14) . . ?
C33 C34 C35 121.4(13) . . ?
C36 C35 C34 119.0(13) . . ?
C31 C36 C35 120.5(12) . . ?
C46 C41 C42 118.7(13) . . ?
C46 C41 P2 120.3(11) . . ?
C42 C41 P2 121.0(11) . . ?
C43 C42 C41 118.5(15) . . ?
C44 C43 C42 121.9(17) . . ?
C43 C44 C45 119.9(14) . . ?
C46 C45 C44 119.1(15) . . ?
C45 C46 C41 121.7(15) . . ?
C56 C51 C52 119.9(13) . . ?
C56 C51 P2 118.6(10) . . ?
C52 C51 P2 121.3(10) . . ?
C53 C52 C51 121.7(14) . . ?
C52 C53 C54 119.3(14) . . ?
C55 C54 C53 120.3(14) . . ?
C54 C55 C56 119.9(14) . . ?
C51 C56 C55 118.7(13) . . ?
C62 C61 C66 121.3(12) . . ?
C62 C61 P2 121.4(11) . . ?
C66 C61 P2 117.3(10) . . ?
C61 C62 C63 117.6(15) . . ?
C64 C63 C62 121.4(16) . . ?
C63 C64 C65 120.7(14) . . ?
C64 C65 C66 120.9(15) . . ?
C65 C66 C61 117.5(14) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         5.479
_refine_diff_density_min         -2.712
_refine_diff_density_rms         0.298