# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_p-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H44 Ir2 N8 O9 Y'
_chemical_formula_weight         1590.5

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   9.059(4)
_cell_length_b                   15.197(6)
_cell_length_c                   23.751(10)
_cell_angle_alpha                73.595(8)
_cell_angle_beta                 88.406(14)
_cell_angle_gamma                81.684(12)
_cell_volume                     3104(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5985
_cell_measurement_theta_min      2.4533
_cell_measurement_theta_max      27.5205

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3588
_exptl_absorpt_coefficient_mu    5.270
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8014
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38913
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_sigmaI/netI    0.1040
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         27.50
_reflns_number_total             14147
_reflns_number_gt                9053
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0444P)²+11.7524P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14147
_refine_ls_number_parameters     793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.009
_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 0.66612(4) 0.50001(2) 0.303176(16) 0.03417(11) Uani 1 1 d . . .
Ir2 Ir 1.20840(4) 0.04144(3) 0.173043(16) 0.04034(12) Uani 1 1 d . . .
Y1 Y 0.79838(14) -0.04345(7) 0.49191(5) 0.0529(3) Uani 1 1 d . . .
O1 O 1.1516(11) -0.2452(7) 0.4562(4) 0.092(3) Uani 1 1 d . . .
O2 O 0.9320(9) -0.1594(5) 0.4622(3) 0.062(2) Uani 1 1 d . . .
O3 O 1.7109(9) 0.0231(6) 0.3990(3) 0.067(2) Uani 1 1 d . . .
O4 O 1.8227(10) 0.1124(7) 0.3254(3) 0.077(3) Uani 1 1 d . . .
O5 O 0.3919(8) 0.1292(5) 0.5131(3) 0.0508(18) Uani 1 1 d . . .
O6 O 0.6331(9) 0.0723(4) 0.5104(3) 0.0515(19) Uani 1 1 d . . .
O7 O 1.2305(8) 0.1243(5) 0.4145(3) 0.0517(18) Uani 1 1 d . . .
O8 O 1.3686(8) 0.2056(5) 0.3433(4) 0.068(2) Uani 1 1 d . . .
O9 O 0.9803(11) 0.0394(8) 0.4461(6) 0.141(5) Uani 1 1 d . . .
N1 N 1.3984(9) 0.0342(6) 0.2270(3) 0.044(2) Uani 1 1 d . . .
N2 N 1.1433(9) -0.0280(5) 0.2601(3) 0.043(2) Uani 1 1 d . . .
N3 N 1.1384(9) 0.1706(6) 0.1806(3) 0.043(2) Uani 1 1 d . . .
C65 C 1.0315(11) -0.0356(7) 0.1039(4) 0.047(3) Uani 1 1 d . . .
N5 N 0.8785(8) 0.4118(4) 0.3304(3) 0.041(2) Uani 1 1 d . . .
N6 N 0.6096(8) 0.3921(5) 0.3766(3) 0.0341(17) Uani 1 1 d . . .
N7 N 0.6312(8) 0.4299(5) 0.2441(3) 0.0364(18) Uani 1 1 d . . .
N8 N 0.4585(11) 0.5751(6) 0.2892(4) 0.065(3) Uani 1 1 d . . .
C4 C 1.1244(11) 0.2762(7) 0.3598(4) 0.042(2) Uani 1 1 d . . .
C5 C 0.8028(16) 0.5916(7) 0.3790(5) 0.063(3) Uani 1 1 d . . .
H5A H 0.8863 0.5457 0.3796 0.075 Uiso 1 1 calc R . .
C6 C 0.6835(10) 0.5875(6) 0.3521(4) 0.0279(18) Uani 1 1 d . . .
C7 C 0.5641(11) 0.3531(7) 0.2541(5) 0.048(3) Uani 1 1 d . . .
H7A H 0.5396 0.3238 0.2934 0.058 Uiso 1 1 calc R . .
C8 C 1.2907(11) 0.1155(7) 0.0981(4) 0.045(2) Uani 1 1 d . . .
C9 C 1.2538(11) 0.1961(7) 0.3731(4) 0.041(2) Uani 1 1 d . . .
C12 C 0.3429(10) 0.5678(7) 0.2522(5) 0.051(3) Uani 1 1 d . . .
H12A H 0.3595 0.5265 0.2285 0.061 Uiso 1 1 calc R . .
C13 C 1.0770(12) -0.1184(7) 0.3740(5) 0.048(3) Uani 1 1 d . . .
C14 C 0.7379(10) 0.5869(6) 0.2295(4) 0.039(2) Uani 1 1 d . . .
C16 C 0.8460(13) 0.7201(8) 0.1712(6) 0.072(4) Uani 1 1 d . . .
H16A H 0.8834 0.7764 0.1683 0.086 Uiso 1 1 calc R . .
C17 C 0.4739(10) 0.3852(6) 0.4011(4) 0.038(2) Uani 1 1 d . . .
H17A H 0.3976 0.4371 0.3903 0.045 Uiso 1 1 calc R . .
C19 C 1.2072(11) -0.0794(7) 0.3617(4) 0.043(2) Uani 1 1 d . . .
H19A H 1.2749 -0.0833 0.3924 0.052 Uiso 1 1 calc R . .
C20 C 1.7264(12) 0.0645(8) 0.3458(5) 0.050(3) Uani 1 1 d . . .
C21 C 0.8971(11) 0.1087(8) 0.1131(5) 0.051(3) Uani 1 1 d . . .
H21A H 0.8867 0.1608 0.1281 0.062 Uiso 1 1 calc R . .
C22 C 1.2653(9) -0.0827(5) 0.1544(3) 0.0256(18) Uani 1 1 d . . .
C23 C 1.0168(12) -0.0643(7) 0.2733(4) 0.048(3) Uani 1 1 d . . .
H23A H 0.9498 -0.0598 0.2422 0.057 Uiso 1 1 calc R . .
C24 C 1.1660(13) -0.1040(7) 0.1197(4) 0.050(3) Uani 1 1 d . . .
C25 C 0.9872(10) 0.2636(6) 0.3845(5) 0.045(3) Uani 1 1 d . . .
H25A H 0.9758 0.2073 0.4134 0.054 Uiso 1 1 calc R . .
C26 C 0.5228(12) 0.1361(7) 0.4957(4) 0.042(2) Uani 1 1 d . . .
C27 C 1.3784(12) 0.0046(6) 0.2872(4) 0.043(2) Uani 1 1 d . . .
C28 C 1.5226(11) 0.0695(7) 0.2068(4) 0.049(3) Uani 1 1 d . . .
H28A H 1.5363 0.0907 0.1657 0.059 Uiso 1 1 calc R . .
C29 C 0.6673(12) 0.4697(7) 0.1876(5) 0.050(3) Uani 1 1 d . . .
C30 C 0.4424(11) 0.3044(7) 0.4419(4) 0.043(2) Uani 1 1 d . . .
H30A H 0.3468 0.3012 0.4592 0.051 Uiso 1 1 calc R . .
C32 C 1.0121(11) 0.4272(7) 0.3051(4) 0.044(2) Uani 1 1 d . . .
H32A H 1.0201 0.4848 0.2771 0.053 Uiso 1 1 calc R . .
C33 C 0.5532(11) 0.2291(6) 0.4565(4) 0.040(2) Uani 1 1 d . . .
C34 C 0.6923(11) 0.2382(7) 0.4340(4) 0.042(2) Uani 1 1 d . . .
H34A H 0.7712 0.1881 0.4459 0.050 Uiso 1 1 calc R . .
C35 C 1.1364(10) 0.3607(6) 0.3192(4) 0.040(2) Uani 1 1 d . . .
H35A H 1.2293 0.3727 0.3014 0.048 Uiso 1 1 calc R . .
C36 C 0.4323(12) 0.6420(6) 0.3212(5) 0.054(3) Uani 1 1 d . . .
C37 C 1.2740(12) 0.2104(7) 0.0911(4) 0.050(3) Uani 1 1 d . . .
C38 C 1.4849(11) 0.0138(7) 0.3251(4) 0.043(2) Uani 1 1 d . . .
H38A H 1.4690 -0.0058 0.3662 0.052 Uiso 1 1 calc R . .
C39 C 0.7325(12) 0.5565(7) 0.1796(4) 0.049(3) Uani 1 1 d . . .
C40 C 0.5611(14) 0.6489(8) 0.3541(5) 0.058(3) Uani 1 1 d . . .
C41 C 1.2381(11) -0.0345(7) 0.3040(4) 0.038(2) Uani 1 1 d . . .
C42 C 1.0543(15) -0.1787(9) 0.4372(5) 0.058(3) Uani 1 1 d . . .
C43 C 0.7957(12) 0.6690(7) 0.2237(5) 0.053(3) Uani 1 1 d . . .
H43A H 0.8004 0.6906 0.2574 0.063 Uiso 1 1 calc R . .
C44 C 0.8408(14) 0.6873(10) 0.1224(6) 0.079(4) Uani 1 1 d . . .
H44A H 0.8762 0.7213 0.0858 0.094 Uiso 1 1 calc R . .
C45 C 1.3885(13) -0.1415(7) 0.1711(5) 0.054(3) Uani 1 1 d . . .
H45A H 1.4572 -0.1272 0.1956 0.065 Uiso 1 1 calc R . .
C46 C 0.6954(18) 0.7207(10) 0.4099(6) 0.085(5) Uani 1 1 d . . .
H46A H 0.7007 0.7671 0.4292 0.102 Uiso 1 1 calc R . .
C47 C 1.1826(12) 0.2409(8) 0.1365(5) 0.051(3) Uani 1 1 d . . .
C48 C 0.5293(15) 0.3151(8) 0.2117(6) 0.068(4) Uani 1 1 d . . .
H48A H 0.4810 0.2614 0.2210 0.082 Uiso 1 1 calc R . .
C49 C 0.2098(13) 0.6204(8) 0.2512(6) 0.071(4) Uani 1 1 d . . .
H49A H 0.1324 0.6147 0.2269 0.086 Uiso 1 1 calc R . .
C50 C 0.7186(11) 0.3192(6) 0.3944(4) 0.038(2) Uani 1 1 d . . .
C51 C 0.7850(13) 0.6062(10) 0.1262(5) 0.071(4) Uani 1 1 d . . .
H51A H 0.7825 0.5844 0.0926 0.086 Uiso 1 1 calc R . .
C52 C 0.6363(17) 0.4330(10) 0.1427(6) 0.085(4) Uani 1 1 d . . .
H52A H 0.6636 0.4608 0.1035 0.102 Uiso 1 1 calc R . .
C53 C 1.4082(14) 0.2366(9) 0.0009(5) 0.066(3) Uani 1 1 d . . .
H53A H 1.4521 0.2765 -0.0313 0.079 Uiso 1 1 calc R . .
C54 C 0.8184(17) 0.6587(10) 0.4075(5) 0.078(4) Uani 1 1 d . . .
H54A H 0.9110 0.6610 0.4245 0.094 Uiso 1 1 calc R . .
C55 C 0.8659(11) 0.3319(6) 0.3677(4) 0.039(2) Uani 1 1 d . . .
C56 C 0.1813(14) 0.6821(8) 0.2842(8) 0.088(5) Uani 1 1 d . . .
H56A H 0.0853 0.7175 0.2825 0.106 Uiso 1 1 calc R . .
C57 C 0.9121(14) -0.0441(8) 0.0692(5) 0.060(3) Uani 1 1 d . . .
H57A H 0.9163 -0.0962 0.0543 0.072 Uiso 1 1 calc R . .
C58 C 0.2904(15) 0.6926(9) 0.3192(7) 0.078(4) Uani 1 1 d . . .
H58A H 0.2696 0.7347 0.3423 0.094 Uiso 1 1 calc R . .
C59 C 1.3313(13) 0.2729(9) 0.0425(6) 0.068(3) Uani 1 1 d . . .
H59A H 1.3176 0.3376 0.0384 0.082 Uiso 1 1 calc R . .
C60 C 0.5658(18) 0.3562(10) 0.1558(7) 0.091(5) Uani 1 1 d . . .
H60A H 0.5421 0.3314 0.1252 0.109 Uiso 1 1 calc R . .
C61 C 0.5654(18) 0.7160(9) 0.3847(6) 0.081(4) Uani 1 1 d . . .
H61A H 0.4780 0.7573 0.3875 0.097 Uiso 1 1 calc R . .
C62 C 0.9781(12) -0.1085(7) 0.3305(4) 0.052(3) Uani 1 1 d . . .
H62A H 0.8850 -0.1309 0.3386 0.062 Uiso 1 1 calc R . .
C64 C 1.0458(11) 0.1916(7) 0.2206(5) 0.047(3) Uani 1 1 d . . .
H64A H 1.0145 0.1428 0.2511 0.057 Uiso 1 1 calc R . .
N4 N 1.0257(12) 0.0428(7) 0.1266(4) 0.068(3) Uani 1 1 d . . .
C67 C 0.9945(14) 0.2800(8) 0.2193(5) 0.064(3) Uani 1 1 d . . .
H67A H 0.9275 0.2915 0.2488 0.076 Uiso 1 1 calc R . .
C68 C 1.1976(15) -0.1845(8) 0.1023(5) 0.063(3) Uani 1 1 d . . .
H68A H 1.1276 -0.1987 0.0783 0.075 Uiso 1 1 calc R . .
C69 C 1.4214(13) 0.1451(9) 0.0057(4) 0.062(3) Uani 1 1 d . . .
H69A H 1.4702 0.1222 -0.0243 0.074 Uiso 1 1 calc R . .
C71 C 1.4235(14) -0.2216(8) 0.1553(5) 0.060(3) Uani 1 1 d . . .
H71A H 1.5133 -0.2620 0.1692 0.072 Uiso 1 1 calc R . .
C72 C 1.6335(12) 0.0760(7) 0.2452(4) 0.050(3) Uani 1 1 d . . .
H72A H 1.7232 0.0983 0.2296 0.060 Uiso 1 1 calc R . .
C73 C 1.6136(11) 0.0506(7) 0.3050(4) 0.045(2) Uani 1 1 d . . .
C74 C 1.1360(14) 0.3347(8) 0.1346(5) 0.064(3) Uani 1 1 d . . .
H74A H 1.1718 0.3833 0.1053 0.077 Uiso 1 1 calc R . .
C80 C 1.3268(14) -0.2434(8) 0.1189(5) 0.058(3) Uani 1 1 d . . .
H80A H 1.3497 -0.2975 0.1059 0.070 Uiso 1 1 calc R . .
C85 C 1.3660(12) 0.0841(8) 0.0531(4) 0.057(3) Uani 1 1 d . . .
H85A H 1.3786 0.0200 0.0556 0.068 Uiso 1 1 calc R . .
C96 C 0.7915(14) 0.0234(10) 0.0576(5) 0.069(4) Uani 1 1 d . . .
H96A H 0.7103 0.0179 0.0350 0.082 Uiso 1 1 calc R . .
C98 C 0.7865(12) 0.0985(9) 0.0783(5) 0.060(3) Uani 1 1 d . . .
H98A H 0.7030 0.1458 0.0683 0.072 Uiso 1 1 calc R . .
C99 C 1.0367(14) 0.3540(8) 0.1766(6) 0.070(4) Uani 1 1 d . . .
H99A H 0.9991 0.4160 0.1759 0.084 Uiso 1 1 calc R . .


_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 C6 2.021(9) . ?
Ir1 C14 2.027(8) . ?
Ir1 N8 2.038(10) . ?
Ir1 N7 2.041(8) . ?
Ir1 N6 2.138(7) . ?
Ir1 N5 2.180(7) . ?
Ir2 N4 2.009(11) . ?
Ir2 C8 2.007(10) . ?
Ir2 N3 2.030(8) . ?
Ir2 C22 2.049(8) . ?
Ir2 N2 2.148(7) . ?
Ir2 N1 2.146(9) . ?
Y1 O7 2.244(7) 2_756 ?
Y1 O2 2.260(7) . ?
Y1 O3 2.264(7) 1_455 ?
Y1 O6 2.273(7) . ?
Y1 O9 2.283(10) . ?
Y1 O5 2.331(7) 2_656 ?
Y1 O9 2.538(12) 2_756 ?
O1 C42 1.228(14) . ?
O2 C42 1.278(13) . ?
O3 C20 1.257(12) . ?
O3 Y1 2.264(8) 1_655 ?
O4 C20 1.219(12) . ?
O5 C26 1.254(11) . ?
O5 Y1 2.331(7) 2_656 ?
O6 C26 1.268(12) . ?
O7 C9 1.284(11) . ?
O7 Y1 2.244(7) 2_756 ?
O8 C9 1.244(11) . ?
O9 Y1 2.538(12) 2_756 ?
N1 C28 1.335(12) . ?
N1 C27 1.389(11) . ?
N2 C23 1.334(12) . ?
N2 C41 1.343(12) . ?
N3 C64 1.326(11) . ?
N3 C47 1.366(12) . ?
C65 N4 1.434(14) . ?
C65 C57 1.419(15) . ?
C65 C24 1.464(14) . ?
N5 C55 1.304(11) . ?
N5 C32 1.357(11) . ?
N6 C50 1.349(11) . ?
N6 C17 1.351(11) . ?
N7 C7 1.353(12) . ?
N7 C29 1.360(11) . ?
N8 C12 1.421(14) . ?
N8 C36 1.422(13) . ?
C4 C25 1.375(12) . ?
C4 C35 1.388(12) . ?
C4 C9 1.532(13) . ?
C5 C6 1.290(14) . ?
C5 C54 1.397(15) . ?
C6 C40 1.351(14) . ?
C7 C48 1.360(14) . ?
C8 C37 1.390(14) . ?
C8 C85 1.409(13) . ?
C12 C49 1.344(14) . ?
C13 C62 1.348(15) . ?
C13 C19 1.384(14) . ?
C13 C42 1.548(14) . ?
C14 C43 1.393(13) . ?
C14 C39 1.392(14) . ?
C16 C43 1.375(14) . ?
C16 C44 1.390(18) . ?
C17 C30 1.394(12) . ?
C19 C41 1.387(12) . ?
C20 C73 1.503(14) . ?
C21 C98 1.367(14) . ?
C21 N4 1.402(13) . ?
C22 C45 1.318(13) . ?
C22 C24 1.367(13) . ?
C23 C62 1.395(13) . ?
C24 C68 1.388(14) . ?
C25 C55 1.379(12) . ?
C26 C33 1.516(12) . ?
C27 C38 1.386(13) . ?
C27 C41 1.477(13) . ?
C28 C72 1.407(14) . ?
C29 C52 1.389(16) . ?
C29 C39 1.484(14) . ?
C30 C33 1.378(13) . ?
C32 C35 1.379(12) . ?
C33 C34 1.364(13) . ?
C34 C50 1.371(12) . ?
C36 C58 1.394(15) . ?
C36 C40 1.454(16) . ?
C37 C59 1.413(14) . ?
C37 C47 1.479(14) . ?
C38 C73 1.381(13) . ?
C39 C51 1.391(14) . ?
C40 C61 1.414(15) . ?
C44 C51 1.376(18) . ?
C45 C71 1.365(14) . ?
C46 C61 1.357(19) . ?
C46 C54 1.363(18) . ?
C47 C74 1.414(15) . ?
C48 C60 1.353(17) . ?
C49 C56 1.374(18) . ?
C50 C55 1.476(13) . ?
C52 C60 1.365(18) . ?
C53 C69 1.350(16) . ?
C53 C59 1.387(16) . ?
C56 C58 1.364(19) . ?
C57 C96 1.362(16) . ?
C64 C67 1.348(14) . ?
C67 C99 1.378(16) . ?
C68 C80 1.360(16) . ?
C69 C85 1.375(14) . ?
C71 C80 1.384(16) . ?
C72 C73 1.377(13) . ?
C74 C99 1.389(15) . ?
C96 C98 1.360(16) . ?

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
C6 Ir1 C14 93.2(4) . . ?
C6 Ir1 N8 80.4(4) . . ?
C14 Ir1 N8 89.9(3) . . ?
C6 Ir1 N7 170.8(3) . . ?
C14 Ir1 N7 80.6(4) . . ?
N8 Ir1 N7 92.7(4) . . ?
C6 Ir1 N6 93.5(3) . . ?
C14 Ir1 N6 171.4(3) . . ?
N8 Ir1 N6 96.6(3) . . ?
N7 Ir1 N6 93.3(3) . . ?
C6 Ir1 N5 96.8(3) . . ?
C14 Ir1 N5 97.6(3) . . ?
N8 Ir1 N5 172.2(3) . . ?
N7 Ir1 N5 90.9(3) . . ?
N6 Ir1 N5 76.2(3) . . ?
N4 Ir2 C8 87.4(4) . . ?
N4 Ir2 N3 92.5(4) . . ?
C8 Ir2 N3 81.1(4) . . ?
N4 Ir2 C22 81.1(4) . . ?
C8 Ir2 C22 94.2(4) . . ?
N3 Ir2 C22 172.2(3) . . ?
N4 Ir2 N2 100.8(4) . . ?
C8 Ir2 N2 170.9(4) . . ?
N3 Ir2 N2 94.6(3) . . ?
C22 Ir2 N2 91.0(3) . . ?
N4 Ir2 N1 176.6(3) . . ?
C8 Ir2 N1 96.0(4) . . ?
N3 Ir2 N1 88.6(3) . . ?
C22 Ir2 N1 98.1(3) . . ?
N2 Ir2 N1 75.8(3) . . ?
O7 Y1 O2 97.4(3) 2_756 . ?
O7 Y1 O3 151.6(3) 2_756 1_455 ?
O2 Y1 O3 89.6(3) . 1_455 ?
O7 Y1 O6 87.1(2) 2_756 . ?
O2 Y1 O6 169.9(3) . . ?
O3 Y1 O6 82.3(3) 1_455 . ?
O7 Y1 O9 132.5(4) 2_756 . ?
O2 Y1 O9 83.7(3) . . ?
O3 Y1 O9 75.5(4) 1_455 . ?
O6 Y1 O9 100.0(3) . . ?
O7 Y1 O5 76.1(3) 2_756 2_656 ?
O2 Y1 O5 80.6(3) . 2_656 ?
O3 Y1 O5 78.0(3) 1_455 2_656 ?
O6 Y1 O5 91.7(3) . 2_656 ?
O9 Y1 O5 149.2(4) . 2_656 ?
O7 Y1 O9 69.9(3) 2_756 2_756 ?
O2 Y1 O9 89.6(3) . 2_756 ?
O3 Y1 O9 137.9(4) 1_455 2_756 ?
O6 Y1 O9 100.5(3) . 2_756 ?
O9 Y1 O9 62.6(6) . 2_756 ?
O5 Y1 O9 143.0(3) 2_656 2_756 ?
C42 O2 Y1 141.4(7) . . ?
C20 O3 Y1 152.7(8) . 1_655 ?
C26 O5 Y1 139.3(6) . 2_656 ?
C26 O6 Y1 151.6(7) . . ?
C9 O7 Y1 155.1(7) . 2_756 ?
Y1 O9 Y1 117.4(6) . 2_756 ?
C28 N1 C27 118.8(9) . . ?
C28 N1 Ir2 124.1(7) . . ?
C27 N1 Ir2 116.2(6) . . ?
C23 N2 C41 118.3(8) . . ?
C23 N2 Ir2 125.0(7) . . ?
C41 N2 Ir2 116.7(6) . . ?
C64 N3 C47 118.8(9) . . ?
C64 N3 Ir2 126.0(7) . . ?
C47 N3 Ir2 114.9(6) . . ?
N4 C65 C57 120.6(10) . . ?
N4 C65 C24 115.2(10) . . ?
C57 C65 C24 124.1(11) . . ?
C55 N5 C32 119.6(8) . . ?
C55 N5 Ir1 114.0(6) . . ?
C32 N5 Ir1 125.5(6) . . ?
C50 N6 C17 118.3(8) . . ?
C50 N6 Ir1 114.5(6) . . ?
C17 N6 Ir1 126.7(6) . . ?
C7 N7 C29 116.6(9) . . ?
C7 N7 Ir1 127.0(7) . . ?
C29 N7 Ir1 116.1(7) . . ?
C12 N8 C36 118.8(10) . . ?
C12 N8 Ir1 127.8(8) . . ?
C36 N8 Ir1 113.4(8) . . ?
C25 C4 C35 117.5(9) . . ?
C25 C4 C9 120.3(9) . . ?
C35 C4 C9 122.0(9) . . ?
C6 C5 C54 124.8(12) . . ?
C5 C6 C40 118.2(10) . . ?
C5 C6 Ir1 125.3(7) . . ?
C40 C6 Ir1 116.5(8) . . ?
N7 C7 C48 124.4(11) . . ?
C37 C8 C85 116.4(9) . . ?
C37 C8 Ir2 114.7(7) . . ?
C85 C8 Ir2 128.9(8) . . ?
O8 C9 O7 126.5(10) . . ?
O8 C9 C4 118.3(9) . . ?
O7 C9 C4 115.2(9) . . ?
C49 C12 N8 118.9(12) . . ?
C62 C13 C19 119.8(9) . . ?
C62 C13 C42 121.5(10) . . ?
C19 C13 C42 118.5(10) . . ?
C43 C14 C39 117.7(9) . . ?
C43 C14 Ir1 128.3(8) . . ?
C39 C14 Ir1 114.0(7) . . ?
C43 C16 C44 118.4(11) . . ?
N6 C17 C30 122.0(8) . . ?
C13 C19 C41 119.4(10) . . ?
O4 C20 O3 126.4(10) . . ?
O4 C20 C73 119.0(10) . . ?
O3 C20 C73 114.6(10) . . ?
C98 C21 N4 120.6(11) . . ?
C45 C22 C24 117.8(9) . . ?
C45 C22 Ir2 126.5(8) . . ?
C24 C22 Ir2 115.6(7) . . ?
N2 C23 C62 123.3(10) . . ?
C22 C24 C68 120.1(11) . . ?
C22 C24 C65 114.2(9) . . ?
C68 C24 C65 125.7(11) . . ?
C4 C25 C55 120.6(9) . . ?
O5 C26 O6 125.0(9) . . ?
O5 C26 C33 117.6(9) . . ?
O6 C26 C33 117.4(9) . . ?
C38 C27 N1 119.9(9) . . ?
C38 C27 C41 126.5(9) . . ?
N1 C27 C41 113.7(9) . . ?
N1 C28 C72 121.5(9) . . ?
N7 C29 C52 121.3(11) . . ?
N7 C29 C39 113.5(9) . . ?
C52 C29 C39 125.1(10) . . ?
C33 C30 C17 118.4(9) . . ?
N5 C32 C35 121.3(9) . . ?
C34 C33 C30 119.2(9) . . ?
C34 C33 C26 119.4(9) . . ?
C30 C33 C26 121.4(9) . . ?
C33 C34 C50 120.3(9) . . ?
C32 C35 C4 119.3(9) . . ?
C58 C36 N8 118.9(12) . . ?
C58 C36 C40 126.5(11) . . ?
N8 C36 C40 114.5(9) . . ?
C8 C37 C59 122.7(10) . . ?
C8 C37 C47 114.4(9) . . ?
C59 C37 C47 122.8(10) . . ?
C73 C38 C27 122.0(10) . . ?
C51 C39 C14 120.8(11) . . ?
C51 C39 C29 123.5(11) . . ?
C14 C39 C29 115.7(8) . . ?
C6 C40 C61 120.4(12) . . ?
C6 C40 C36 115.1(10) . . ?
C61 C40 C36 124.4(12) . . ?
N2 C41 C19 121.1(9) . . ?
N2 C41 C27 116.5(8) . . ?
C19 C41 C27 122.4(9) . . ?
O1 C42 O2 126.6(11) . . ?
O1 C42 C13 115.8(10) . . ?
O2 C42 C13 117.3(11) . . ?
C16 C43 C14 122.5(12) . . ?
C51 C44 C16 120.9(11) . . ?
C22 C45 C71 124.0(11) . . ?
C61 C46 C54 119.7(12) . . ?
N3 C47 C74 121.0(10) . . ?
N3 C47 C37 114.6(9) . . ?
C74 C47 C37 124.3(10) . . ?
C60 C48 C7 117.8(12) . . ?
C12 C49 C56 122.6(13) . . ?
N6 C50 C34 121.6(9) . . ?
N6 C50 C55 115.9(8) . . ?
C34 C50 C55 122.4(8) . . ?
C44 C51 C39 119.7(13) . . ?
C60 C52 C29 119.0(13) . . ?
C69 C53 C59 120.7(11) . . ?
C46 C54 C5 117.3(13) . . ?
N5 C55 C25 121.6(9) . . ?
N5 C55 C50 117.4(8) . . ?
C25 C55 C50 120.9(8) . . ?
C58 C56 C49 120.2(12) . . ?
C96 C57 C65 119.2(11) . . ?
C56 C58 C36 120.3(12) . . ?
C53 C59 C37 117.7(11) . . ?
C48 C60 C52 120.8(13) . . ?
C46 C61 C40 119.4(13) . . ?
C13 C62 C23 117.9(10) . . ?
N3 C64 C67 122.2(10) . . ?
C21 N4 C65 116.6(10) . . ?
C21 N4 Ir2 129.7(8) . . ?
C65 N4 Ir2 113.7(8) . . ?
C64 C67 C99 121.8(11) . . ?
C80 C68 C24 121.4(12) . . ?
C53 C69 C85 121.6(10) . . ?
C45 C71 C80 119.3(11) . . ?
C73 C72 C28 120.7(10) . . ?
C72 C73 C38 116.9(10) . . ?
C72 C73 C20 120.9(9) . . ?
C38 C73 C20 122.2(9) . . ?
C99 C74 C47 118.5(11) . . ?
C68 C80 C71 117.4(11) . . ?
C69 C85 C8 120.9(11) . . ?
C57 C96 C98 120.4(12) . . ?
C96 C98 C21 122.6(11) . . ?
C67 C99 C74 117.6(11) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.315
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.180
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.118 0.500 0.000 257 74 ' '
2 -0.041 0.500 0.500 158 53 ' '
3 0.303 0.122 0.765 24 6 ' '
4 0.697 0.878 0.235 24 6 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 987810'
