# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'X. Yang'
'Y. Zhao'
'X. Zhang'
'R. Li'
'J. Dang'
'Y. Li'
'G. Zhou'
'Z. Wu'
'D. Ma'
'W-Y. Wong'
'X. Zhao'
'A. Ren'
'L. Wang'
'X. Hou'
_publ_contact_author_name        'W-Y. Wong'
_publ_contact_author_email       rwywong@hkbu.edu.hk

data_wy2188wc
_database_code_depnum_ccdc_archive 'CCDC 844253'
#TrackingRef '- wy2188wc.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H45 Ir N6 S3, C H Cl3'
_chemical_formula_sum            'C64 H46 Cl3 Ir N6 S3'
_chemical_formula_weight         1293.80

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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   12.6085(12)
_cell_length_b                   13.1762(13)
_cell_length_c                   17.0010(16)
_cell_angle_alpha                84.885(2)
_cell_angle_beta                 85.729(2)
_cell_angle_gamma                82.363(2)
_cell_volume                     2782.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16990
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.27

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    2.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8789
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_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  'Smart CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16990
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         28.27
_reflns_number_total             12428
_reflns_number_gt                9688
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_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^)+(0.0691P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12428
_refine_ls_number_parameters     694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1259
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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
C1 C 0.7144(5) 0.7620(5) 0.3802(4) 0.0352(15) Uani 1 1 d . . .
H1A H 0.7493 0.8162 0.3538 0.042 Uiso 1 1 calc R . .
C2 C 0.6491(6) 0.7100(6) 0.3443(4) 0.0465(18) Uani 1 1 d . . .
H2A H 0.6321 0.7235 0.2905 0.056 Uiso 1 1 calc R . .
C3 C 0.6712(5) 0.6510(5) 0.4820(4) 0.0309(14) Uani 1 1 d . . .
C4 C 0.6823(4) 0.6043(4) 0.5622(4) 0.0270(13) Uani 1 1 d . . .
C5 C 0.7535(4) 0.6479(4) 0.6063(3) 0.0215(11) Uani 1 1 d . . .
C6 C 0.7715(4) 0.6010(4) 0.6807(4) 0.0248(12) Uani 1 1 d . . .
H6A H 0.8204 0.6268 0.7113 0.030 Uiso 1 1 calc R . .
C7 C 0.7205(5) 0.5163(4) 0.7136(4) 0.0323(14) Uani 1 1 d . . .
C8 C 0.6508(5) 0.4757(5) 0.6682(4) 0.0381(16) Uani 1 1 d . . .
H8A H 0.6167 0.4181 0.6890 0.046 Uiso 1 1 calc R . .
C9 C 0.6317(5) 0.5196(5) 0.5927(4) 0.0380(16) Uani 1 1 d . . .
H9A H 0.5842 0.4924 0.5617 0.046 Uiso 1 1 calc R . .
C10 C 0.8552(6) 0.4632(5) 0.8106(4) 0.0443(18) Uani 1 1 d . . .
C11 C 0.9357(6) 0.4089(7) 0.7661(5) 0.055(2) Uani 1 1 d . . .
H11A H 0.9173 0.3741 0.7234 0.066 Uiso 1 1 calc R . .
C12 C 1.0416(8) 0.4036(9) 0.7817(6) 0.075(3) Uani 1 1 d . . .
H12A H 1.0958 0.3652 0.7507 0.090 Uiso 1 1 calc R . .
C13 C 1.0682(9) 0.4552(10) 0.8435(7) 0.087(4) Uani 1 1 d . . .
H13A H 1.1413 0.4544 0.8540 0.105 Uiso 1 1 calc R . .
C14 C 0.9876(11) 0.5082(8) 0.8901(7) 0.085(4) Uani 1 1 d . . .
H14A H 1.0056 0.5417 0.9336 0.102 Uiso 1 1 calc R . .
C15 C 0.8797(9) 0.5120(7) 0.8730(5) 0.063(2) Uani 1 1 d . . .
H15A H 0.8245 0.5482 0.9046 0.076 Uiso 1 1 calc R . .
C16 C 0.6676(7) 0.4364(6) 0.8440(5) 0.053(2) Uani 1 1 d . . .
C17 C 0.5603(7) 0.4816(6) 0.8429(5) 0.062(2) Uani 1 1 d . . .
H17A H 0.5404 0.5377 0.8056 0.074 Uiso 1 1 calc R . .
C18 C 0.4835(7) 0.4442(8) 0.8965(6) 0.079(3) Uani 1 1 d . . .
H18A H 0.4108 0.4741 0.8949 0.095 Uiso 1 1 calc R . .
C19 C 0.5117(9) 0.3633(10) 0.9527(7) 0.111(5) Uani 1 1 d . . .
H19A H 0.4585 0.3374 0.9887 0.134 Uiso 1 1 calc R . .
C20 C 0.6187(10) 0.3209(9) 0.9555(7) 0.112(5) Uani 1 1 d . . .
H20A H 0.6385 0.2662 0.9940 0.134 Uiso 1 1 calc R . .
C21 C 0.6970(8) 0.3575(7) 0.9025(6) 0.077(3) Uani 1 1 d . . .
H21A H 0.7700 0.3294 0.9059 0.093 Uiso 1 1 calc R . .
C22 C 0.9384(5) 0.9287(4) 0.4301(3) 0.0271(12) Uani 1 1 d . . .
H22A H 0.9968 0.8789 0.4162 0.033 Uiso 1 1 calc R . .
C23 C 0.9289(5) 1.0268(5) 0.3997(4) 0.0332(14) Uani 1 1 d . . .
H23A H 0.9791 1.0545 0.3621 0.040 Uiso 1 1 calc R . .
C24 C 0.7821(5) 0.9875(4) 0.4923(3) 0.0245(12) Uani 1 1 d . . .
C25 C 0.6881(5) 0.9733(4) 0.5466(3) 0.0253(12) Uani 1 1 d . . .
C26 C 0.6906(4) 0.8722(4) 0.5857(3) 0.0218(11) Uani 1 1 d . . .
C27 C 0.6047(4) 0.8562(4) 0.6393(4) 0.0264(12) Uani 1 1 d . . .
H27A H 0.6045 0.7908 0.6678 0.032 Uiso 1 1 calc R . .
C28 C 0.5187(5) 0.9322(4) 0.6533(4) 0.0284(13) Uani 1 1 d . . .
C29 C 0.5182(5) 1.0304(4) 0.6132(4) 0.0319(14) Uani 1 1 d . . .
H29A H 0.4601 1.0826 0.6224 0.038 Uiso 1 1 calc R . .
C30 C 0.6036(5) 1.0502(4) 0.5601(4) 0.0319(14) Uani 1 1 d . . .
H30A H 0.6043 1.1164 0.5329 0.038 Uiso 1 1 calc R . .
C31 C 0.3783(6) 0.9925(5) 0.7532(4) 0.0374(16) Uani 1 1 d . . .
C32 C 0.4392(7) 1.0493(6) 0.7927(4) 0.0480(19) Uani 1 1 d . . .
H32A H 0.5153 1.0359 0.7882 0.058 Uiso 1 1 calc R . .
C33 C 0.3890(9) 1.1259(6) 0.8392(5) 0.063(3) Uani 1 1 d . . .
H33A H 0.4307 1.1634 0.8675 0.075 Uiso 1 1 calc R . .
C34 C 0.2779(9) 1.1476(7) 0.8440(5) 0.070(3) Uani 1 1 d . . .
H34A H 0.2434 1.2010 0.8745 0.084 Uiso 1 1 calc R . .
C35 C 0.2194(8) 1.0921(7) 0.8051(6) 0.068(3) Uani 1 1 d . . .
H35A H 0.1434 1.1067 0.8091 0.081 Uiso 1 1 calc R . .
C36 C 0.2675(6) 1.0138(6) 0.7590(5) 0.050(2) Uani 1 1 d . . .
H36A H 0.2248 0.9757 0.7320 0.060 Uiso 1 1 calc R . .
C37 C 0.3967(5) 0.8141(5) 0.7197(4) 0.0341(14) Uani 1 1 d . . .
C38 C 0.4065(5) 0.7492(5) 0.6597(5) 0.0401(16) Uani 1 1 d . . .
H38A H 0.4334 0.7722 0.6084 0.048 Uiso 1 1 calc R . .
C39 C 0.3773(6) 0.6499(6) 0.6731(6) 0.055(2) Uani 1 1 d . . .
H39A H 0.3860 0.6055 0.6314 0.066 Uiso 1 1 calc R . .
C40 C 0.3363(6) 0.6167(6) 0.7465(6) 0.056(2) Uani 1 1 d . . .
H40A H 0.3165 0.5494 0.7557 0.067 Uiso 1 1 calc R . .
C41 C 0.3238(6) 0.6819(6) 0.8072(6) 0.056(2) Uani 1 1 d . . .
H41A H 0.2938 0.6599 0.8578 0.068 Uiso 1 1 calc R . .
C42 C 0.3549(5) 0.7788(5) 0.7940(5) 0.0424(17) Uani 1 1 d . . .
H42A H 0.3478 0.8224 0.8362 0.051 Uiso 1 1 calc R . .
C43 C 0.9942(5) 0.6284(4) 0.4463(4) 0.0282(13) Uani 1 1 d . . .
H43A H 0.9498 0.6250 0.4041 0.034 Uiso 1 1 calc R . .
C44 C 1.0960(5) 0.5823(5) 0.4472(4) 0.0338(14) Uani 1 1 d . . .
H44A H 1.1319 0.5438 0.4062 0.041 Uiso 1 1 calc R . .
C45 C 1.0349(4) 0.6738(4) 0.5643(4) 0.0249(12) Uani 1 1 d . . .
C46 C 1.0076(4) 0.7228(4) 0.6366(3) 0.0224(11) Uani 1 1 d . . .
C47 C 0.9032(4) 0.7790(4) 0.6417(3) 0.0223(12) Uani 1 1 d . . .
C48 C 0.8716(4) 0.8206(4) 0.7143(3) 0.0240(12) Uani 1 1 d . . .
H48A H 0.8045 0.8624 0.7196 0.029 Uiso 1 1 calc R . .
C49 C 0.9354(5) 0.8027(5) 0.7792(3) 0.0281(13) Uani 1 1 d . . .
C50 C 1.0392(5) 0.7489(5) 0.7710(4) 0.0334(14) Uani 1 1 d . . .
H50A H 1.0842 0.7395 0.8141 0.040 Uiso 1 1 calc R . .
C51 C 1.0750(5) 0.7103(5) 0.6999(4) 0.0305(13) Uani 1 1 d . . .
H51A H 1.1454 0.6750 0.6935 0.037 Uiso 1 1 calc R . .
C52 C 0.7824(5) 0.8451(5) 0.8755(4) 0.0292(13) Uani 1 1 d . . .
C53 C 0.7184(5) 0.7753(5) 0.8540(4) 0.0318(14) Uani 1 1 d . . .
H53A H 0.7491 0.7201 0.8239 0.038 Uiso 1 1 calc R . .
C54 C 0.6081(5) 0.7865(5) 0.8768(4) 0.0392(16) Uani 1 1 d . . .
H54A H 0.5638 0.7402 0.8607 0.047 Uiso 1 1 calc R . .
C55 C 0.5646(5) 0.8646(6) 0.9224(4) 0.0429(17) Uani 1 1 d . . .
H55A H 0.4904 0.8717 0.9386 0.051 Uiso 1 1 calc R . .
C56 C 0.6297(6) 0.9330(6) 0.9448(5) 0.0466(18) Uani 1 1 d . . .
H56A H 0.5996 0.9869 0.9764 0.056 Uiso 1 1 calc R . .
C57 C 0.7371(6) 0.9233(5) 0.9216(4) 0.0400(16) Uani 1 1 d . . .
H57A H 0.7807 0.9705 0.9372 0.048 Uiso 1 1 calc R . .
C58 C 0.9663(5) 0.8425(5) 0.9133(4) 0.0309(13) Uani 1 1 d . . .
C59 C 1.0483(5) 0.9037(5) 0.8981(4) 0.0388(16) Uani 1 1 d . . .
H59A H 1.0552 0.9419 0.8483 0.047 Uiso 1 1 calc R . .
C60 C 1.1196(6) 0.9093(5) 0.9546(4) 0.0415(16) Uani 1 1 d . . .
H60A H 1.1771 0.9492 0.9430 0.050 Uiso 1 1 calc R . .
C61 C 1.1076(6) 0.8574(5) 1.0274(5) 0.0433(17) Uani 1 1 d . . .
H61A H 1.1556 0.8627 1.0669 0.052 Uiso 1 1 calc R . .
C62 C 1.0251(6) 0.7970(6) 1.0434(4) 0.0452(17) Uani 1 1 d . . .
H62A H 1.0170 0.7604 1.0938 0.054 Uiso 1 1 calc R . .
C63 C 0.9549(6) 0.7901(5) 0.9861(4) 0.0390(15) Uani 1 1 d . . .
H63A H 0.8984 0.7488 0.9972 0.047 Uiso 1 1 calc R . .
C64 C 0.7699(12) 0.1003(10) 0.7086(10) 0.133(6) Uani 1 1 d . . .
H64A H 0.7488 0.0354 0.6918 0.159 Uiso 1 1 calc R . .
Cl1 Cl 0.8810(3) 0.0989(3) 0.7577(2) 0.1218(12) Uani 1 1 d . . .
Cl2 Cl 0.7685(5) 0.2135(4) 0.6414(4) 0.182(2) Uani 1 1 d . . .
Cl3 Cl 0.6694(9) 0.1916(7) 0.7722(10) 0.414(8) Uani 1 1 d . . .
Ir1 Ir 0.815089(17) 0.770564(16) 0.549661(13) 0.01922(7) Uani 1 1 d . . .
N1 N 0.7259(4) 0.7292(3) 0.4585(3) 0.0249(10) Uani 1 1 d . . .
N2 N 0.7464(5) 0.4700(4) 0.7886(3) 0.0426(14) Uani 1 1 d . . .
N3 N 0.8543(4) 0.9069(3) 0.4841(3) 0.0233(10) Uani 1 1 d . . .
N4 N 0.4303(4) 0.9130(4) 0.7074(3) 0.0336(12) Uani 1 1 d . . .
N5 N 0.9598(4) 0.6810(3) 0.5122(3) 0.0241(10) Uani 1 1 d . . .
N6 N 0.8943(4) 0.8353(5) 0.8535(3) 0.0359(13) Uani 1 1 d . . .
S1 S 0.60103(16) 0.61717(15) 0.40788(12) 0.0467(5) Uani 1 1 d . . .
S2 S 0.81369(14) 1.09578(11) 0.43784(10) 0.0350(4) Uani 1 1 d . . .
S3 S 1.15228(12) 0.60248(13) 0.53274(10) 0.0344(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.041(4) 0.029(3) 0.034(4) -0.002(3) -0.004(3) 0.004(3)
C2 0.056(5) 0.045(4) 0.038(4) -0.005(3) -0.024(3) 0.009(3)
C3 0.022(3) 0.029(3) 0.043(4) -0.011(3) 0.003(3) -0.004(2)
C4 0.017(3) 0.026(3) 0.036(3) 0.001(2) 0.003(2) 0.000(2)
C5 0.022(3) 0.013(2) 0.027(3) -0.001(2) 0.005(2) 0.003(2)
C6 0.022(3) 0.019(3) 0.032(3) -0.002(2) 0.001(2) 0.000(2)
C7 0.032(3) 0.022(3) 0.037(4) 0.006(2) 0.009(3) 0.006(2)
C8 0.033(4) 0.025(3) 0.055(5) 0.003(3) 0.008(3) -0.010(3)
C9 0.027(3) 0.032(3) 0.056(5) 0.000(3) 0.000(3) -0.010(3)
C10 0.051(4) 0.037(4) 0.039(4) 0.016(3) 0.003(3) -0.001(3)
C11 0.046(5) 0.065(5) 0.047(5) 0.017(4) -0.003(4) 0.010(4)
C12 0.053(6) 0.107(8) 0.055(6) 0.027(6) -0.004(5) 0.007(5)
C13 0.067(7) 0.112(10) 0.080(8) 0.043(7) -0.024(6) -0.023(7)
C14 0.121(10) 0.069(7) 0.072(7) 0.021(6) -0.045(7) -0.028(7)
C15 0.092(7) 0.050(5) 0.046(5) 0.008(4) -0.006(5) -0.006(5)
C16 0.054(5) 0.044(4) 0.051(5) 0.016(3) 0.022(4) 0.002(3)
C17 0.055(5) 0.052(5) 0.065(6) 0.021(4) 0.024(4) 0.009(4)
C18 0.043(5) 0.100(8) 0.076(7) 0.036(6) 0.024(5) 0.013(5)
C19 0.083(8) 0.125(10) 0.099(9) 0.063(8) 0.048(7) 0.011(7)
C20 0.097(9) 0.099(9) 0.111(10) 0.069(8) 0.039(8) 0.011(7)
C21 0.060(6) 0.075(6) 0.077(7) 0.051(5) 0.019(5) 0.010(5)
C22 0.027(3) 0.030(3) 0.023(3) -0.002(2) 0.006(2) -0.003(2)
C23 0.033(3) 0.030(3) 0.035(4) 0.002(3) 0.010(3) -0.009(3)
C24 0.029(3) 0.017(3) 0.027(3) 0.003(2) -0.003(2) -0.003(2)
C25 0.025(3) 0.025(3) 0.026(3) -0.005(2) 0.002(2) -0.003(2)
C26 0.025(3) 0.016(3) 0.024(3) -0.005(2) 0.002(2) -0.002(2)
C27 0.024(3) 0.023(3) 0.031(3) -0.004(2) 0.006(2) -0.003(2)
C28 0.025(3) 0.027(3) 0.033(3) -0.007(2) 0.004(2) -0.001(2)
C29 0.029(3) 0.024(3) 0.038(4) -0.002(3) 0.005(3) 0.007(2)
C30 0.033(3) 0.017(3) 0.043(4) 0.002(2) 0.004(3) 0.003(2)
C31 0.042(4) 0.026(3) 0.038(4) 0.004(3) 0.017(3) 0.004(3)
C32 0.060(5) 0.047(4) 0.032(4) 0.001(3) 0.007(3) 0.006(4)
C33 0.106(8) 0.045(5) 0.036(4) -0.005(3) 0.013(5) -0.009(5)
C34 0.100(8) 0.042(5) 0.058(6) -0.009(4) 0.042(6) 0.003(5)
C35 0.065(6) 0.053(5) 0.068(6) 0.011(4) 0.045(5) 0.017(4)
C36 0.040(4) 0.043(4) 0.058(5) 0.003(3) 0.025(4) 0.006(3)
C37 0.018(3) 0.034(3) 0.048(4) -0.001(3) -0.001(3) 0.001(2)
C38 0.026(3) 0.038(4) 0.058(5) -0.009(3) 0.001(3) -0.006(3)
C39 0.025(4) 0.038(4) 0.103(7) -0.014(4) -0.010(4) -0.003(3)
C40 0.032(4) 0.034(4) 0.100(7) 0.013(4) -0.009(4) -0.009(3)
C41 0.027(4) 0.053(5) 0.083(7) 0.026(4) -0.006(4) -0.004(3)
C42 0.023(3) 0.041(4) 0.060(5) 0.010(3) -0.002(3) 0.000(3)
C43 0.030(3) 0.027(3) 0.026(3) -0.005(2) 0.003(2) 0.001(2)
C44 0.034(3) 0.030(3) 0.036(4) -0.011(3) 0.004(3) 0.004(3)
C45 0.017(3) 0.023(3) 0.033(3) -0.007(2) 0.004(2) 0.004(2)
C46 0.018(3) 0.021(3) 0.027(3) -0.002(2) 0.004(2) -0.002(2)
C47 0.019(3) 0.017(3) 0.030(3) -0.004(2) 0.009(2) -0.003(2)
C48 0.019(3) 0.024(3) 0.028(3) -0.004(2) 0.003(2) -0.002(2)
C49 0.026(3) 0.038(3) 0.021(3) -0.007(2) 0.003(2) -0.007(3)
C50 0.025(3) 0.044(4) 0.033(4) -0.009(3) -0.007(3) -0.003(3)
C51 0.020(3) 0.039(3) 0.032(3) -0.004(3) -0.002(2) 0.000(2)
C52 0.029(3) 0.036(3) 0.023(3) -0.003(2) 0.000(2) -0.004(3)
C53 0.032(3) 0.031(3) 0.032(3) -0.003(3) 0.004(3) -0.006(3)
C54 0.031(4) 0.042(4) 0.044(4) -0.004(3) 0.008(3) -0.011(3)
C55 0.025(3) 0.061(5) 0.040(4) -0.003(3) 0.007(3) -0.001(3)
C56 0.038(4) 0.052(5) 0.049(5) -0.020(4) 0.004(3) 0.003(3)
C57 0.041(4) 0.043(4) 0.037(4) -0.018(3) 0.004(3) -0.004(3)
C58 0.028(3) 0.036(3) 0.029(3) -0.008(3) -0.002(3) 0.002(3)
C59 0.039(4) 0.050(4) 0.030(4) -0.004(3) -0.004(3) -0.011(3)
C60 0.044(4) 0.040(4) 0.044(4) -0.004(3) -0.011(3) -0.011(3)
C61 0.047(4) 0.036(4) 0.050(5) -0.009(3) -0.019(3) 0.000(3)
C62 0.049(4) 0.046(4) 0.038(4) 0.004(3) -0.004(3) -0.002(3)
C63 0.039(4) 0.040(4) 0.039(4) -0.002(3) -0.002(3) -0.008(3)
C64 0.151(14) 0.058(7) 0.197(16) -0.002(9) -0.102(12) 0.003(8)
Cl1 0.126(3) 0.123(3) 0.118(3) -0.033(2) -0.018(2) 0.001(2)
Cl2 0.233(6) 0.113(3) 0.211(6) 0.006(4) -0.051(5) -0.053(4)
Cl3 0.301(12) 0.201(9) 0.76(3) -0.087(12) 0.033(14) -0.090(8)
Ir1 0.01620(11) 0.01667(11) 0.02385(12) -0.00223(7) 0.00291(7) -0.00055(7)
N1 0.026(2) 0.021(2) 0.025(3) 0.0024(19) -0.0029(19) 0.0047(19)
N2 0.046(4) 0.038(3) 0.037(3) 0.016(3) 0.009(3) -0.002(3)
N3 0.028(3) 0.021(2) 0.021(2) 0.0048(18) -0.0050(19) -0.0053(19)
N4 0.030(3) 0.026(3) 0.042(3) -0.002(2) 0.011(2) 0.002(2)
N5 0.022(2) 0.013(2) 0.035(3) -0.0055(19) 0.006(2) -0.0006(18)
N6 0.023(3) 0.057(4) 0.030(3) -0.016(3) 0.002(2) -0.010(2)
S1 0.0480(11) 0.0463(11) 0.0510(12) -0.0085(9) -0.0168(9) -0.0150(8)
S2 0.0387(9) 0.0213(7) 0.0422(10) 0.0045(6) 0.0071(7) -0.0034(6)
S3 0.0227(7) 0.0367(9) 0.0413(10) -0.0112(7) 0.0026(6) 0.0086(6)

_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
C1 C2 1.349(9) . ?
C1 N1 1.375(8) . ?
C1 H1A 0.9500 . ?
C2 S1 1.701(8) . ?
C2 H2A 0.9500 . ?
C3 N1 1.331(7) . ?
C3 C4 1.453(9) . ?
C3 S1 1.716(7) . ?
C4 C9 1.399(8) . ?
C4 C5 1.420(8) . ?
C5 C6 1.377(8) . ?
C5 Ir1 2.021(5) . ?
C6 C7 1.413(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.398(10) . ?
C7 N2 1.406(8) . ?
C8 C9 1.384(10) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C15 1.364(12) . ?
C10 C11 1.380(11) . ?
C10 N2 1.437(10) . ?
C11 C12 1.372(12) . ?
C11 H11A 0.9500 . ?
C12 C13 1.384(16) . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(16) . ?
C13 H13A 0.9500 . ?
C14 C15 1.406(14) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 N2 1.404(8) . ?
C16 C17 1.405(11) . ?
C16 C21 1.405(10) . ?
C17 C18 1.388(10) . ?
C17 H17A 0.9500 . ?
C18 C19 1.394(13) . ?
C18 H18A 0.9500 . ?
C19 C20 1.393(15) . ?
C19 H19A 0.9500 . ?
C20 C21 1.391(12) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.342(8) . ?
C22 N3 1.391(7) . ?
C22 H22A 0.9500 . ?
C23 S2 1.724(6) . ?
C23 H23A 0.9500 . ?
C24 N3 1.313(7) . ?
C24 C25 1.468(8) . ?
C24 S2 1.707(5) . ?
C25 C30 1.390(8) . ?
C25 C26 1.433(8) . ?
C26 C27 1.389(7) . ?
C26 Ir1 2.019(5) . ?
C27 C28 1.397(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.407(8) . ?
C28 N4 1.426(7) . ?
C29 C30 1.391(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.385(10) . ?
C31 C32 1.387(11) . ?
C31 N4 1.421(8) . ?
C32 C33 1.394(10) . ?
C32 H32A 0.9500 . ?
C33 C34 1.390(14) . ?
C33 H33A 0.9500 . ?
C34 C35 1.349(14) . ?
C34 H34A 0.9500 . ?
C35 C36 1.398(11) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.376(10) . ?
C37 C42 1.396(10) . ?
C37 N4 1.417(8) . ?
C38 C39 1.401(10) . ?
C38 H38A 0.9500 . ?
C39 C40 1.371(12) . ?
C39 H39A 0.9500 . ?
C40 C41 1.388(13) . ?
C40 H40A 0.9500 . ?
C41 C42 1.380(10) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.346(9) . ?
C43 N5 1.381(7) . ?
C43 H43A 0.9500 . ?
C44 S3 1.721(7) . ?
C44 H44A 0.9500 . ?
C45 N5 1.333(8) . ?
C45 C46 1.437(8) . ?
C45 S3 1.722(5) . ?
C46 C51 1.405(8) . ?
C46 C47 1.422(7) . ?
C47 C48 1.405(8) . ?
C47 Ir1 2.005(6) . ?
C48 C49 1.397(8) . ?
C48 H48A 0.9500 . ?
C49 C50 1.406(9) . ?
C49 N6 1.412(7) . ?
C50 C51 1.375(9) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C57 1.387(8) . ?
C52 C53 1.389(8) . ?
C52 N6 1.424(8) . ?
C53 C54 1.409(9) . ?
C53 H53A 0.9500 . ?
C54 C55 1.374(9) . ?
C54 H54A 0.9500 . ?
C55 C56 1.391(10) . ?
C55 H55A 0.9500 . ?
C56 C57 1.375(9) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 C63 1.369(9) . ?
C58 C59 1.390(9) . ?
C58 N6 1.430(8) . ?
C59 C60 1.377(9) . ?
C59 H59A 0.9500 . ?
C60 C61 1.368(10) . ?
C60 H60A 0.9500 . ?
C61 C62 1.389(10) . ?
C61 H61A 0.9500 . ?
C62 C63 1.382(10) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 Cl1 1.681(13) . ?
C64 Cl2 1.795(14) . ?
C64 Cl3 1.961(19) . ?
C64 H64A 1.0000 . ?
Ir1 N3 2.124(4) . ?
Ir1 N5 2.125(4) . ?
Ir1 N1 2.129(5) . ?

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
C2 C1 N1 113.8(6) . . ?
C2 C1 H1A 123.1 . . ?
N1 C1 H1A 123.1 . . ?
C1 C2 S1 111.1(6) . . ?
C1 C2 H2A 124.4 . . ?
S1 C2 H2A 124.4 . . ?
N1 C3 C4 118.0(5) . . ?
N1 C3 S1 112.3(5) . . ?
C4 C3 S1 129.7(5) . . ?
C9 C4 C5 122.1(6) . . ?
C9 C4 C3 123.2(6) . . ?
C5 C4 C3 114.6(5) . . ?
C6 C5 C4 116.1(5) . . ?
C6 C5 Ir1 129.3(4) . . ?
C4 C5 Ir1 114.6(4) . . ?
C5 C6 C7 123.1(6) . . ?
C5 C6 H6A 118.4 . . ?
C7 C6 H6A 118.4 . . ?
C8 C7 N2 121.2(6) . . ?
C8 C7 C6 119.0(6) . . ?
N2 C7 C6 119.7(6) . . ?
C9 C8 C7 119.8(6) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C4 119.9(6) . . ?
C8 C9 H9A 120.0 . . ?
C4 C9 H9A 120.0 . . ?
C15 C10 C11 120.0(8) . . ?
C15 C10 N2 120.9(8) . . ?
C11 C10 N2 119.1(7) . . ?
C12 C11 C10 121.9(10) . . ?
C12 C11 H11A 119.0 . . ?
C10 C11 H11A 119.0 . . ?
C11 C12 C13 118.9(10) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
C12 C13 C14 119.9(10) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C13 C14 C15 120.1(10) . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C10 C15 C14 119.2(10) . . ?
C10 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
N2 C16 C17 121.2(7) . . ?
N2 C16 C21 119.5(7) . . ?
C17 C16 C21 119.3(7) . . ?
C18 C17 C16 119.8(8) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C19 120.9(9) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C20 C19 C18 119.2(8) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
C21 C20 C19 120.8(9) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C16 119.8(9) . . ?
C20 C21 H21A 120.1 . . ?
C16 C21 H21A 120.1 . . ?
C23 C22 N3 113.5(5) . . ?
C23 C22 H22A 123.2 . . ?
N3 C22 H22A 123.2 . . ?
C22 C23 S2 111.0(4) . . ?
C22 C23 H23A 124.5 . . ?
S2 C23 H23A 124.5 . . ?
N3 C24 C25 117.0(5) . . ?
N3 C24 S2 113.8(4) . . ?
C25 C24 S2 129.2(4) . . ?
C30 C25 C26 122.1(5) . . ?
C30 C25 C24 123.9(5) . . ?
C26 C25 C24 114.0(5) . . ?
C27 C26 C25 116.0(5) . . ?
C27 C26 Ir1 129.1(4) . . ?
C25 C26 Ir1 114.8(4) . . ?
C26 C27 C28 122.8(5) . . ?
C26 C27 H27A 118.6 . . ?
C28 C27 H27A 118.6 . . ?
C27 C28 C29 119.7(5) . . ?
C27 C28 N4 121.7(5) . . ?
C29 C28 N4 118.6(5) . . ?
C30 C29 C28 119.3(5) . . ?
C30 C29 H29A 120.3 . . ?
C28 C29 H29A 120.3 . . ?
C25 C30 C29 120.1(5) . . ?
C25 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C36 C31 C32 119.6(7) . . ?
C36 C31 N4 120.9(7) . . ?
C32 C31 N4 119.5(6) . . ?
C31 C32 C33 120.0(8) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 120.1(9) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C35 C34 C33 119.4(8) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C34 C35 C36 121.8(9) . . ?
C34 C35 H35A 119.1 . . ?
C36 C35 H35A 119.1 . . ?
C31 C36 C35 119.2(9) . . ?
C31 C36 H36A 120.4 . . ?
C35 C36 H36A 120.4 . . ?
C38 C37 C42 118.2(6) . . ?
C38 C37 N4 121.2(6) . . ?
C42 C37 N4 120.6(6) . . ?
C37 C38 C39 121.0(7) . . ?
C37 C38 H38A 119.5 . . ?
C39 C38 H38A 119.5 . . ?
C40 C39 C38 120.0(8) . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C39 C40 C41 119.8(7) . . ?
C39 C40 H40A 120.1 . . ?
C41 C40 H40A 120.1 . . ?
C42 C41 C40 119.9(8) . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C37 121.2(8) . . ?
C41 C42 H42A 119.4 . . ?
C37 C42 H42A 119.4 . . ?
C44 C43 N5 114.1(6) . . ?
C44 C43 H43A 122.9 . . ?
N5 C43 H43A 122.9 . . ?
C43 C44 S3 110.8(5) . . ?
C43 C44 H44A 124.6 . . ?
S3 C44 H44A 124.6 . . ?
N5 C45 C46 117.8(5) . . ?
N5 C45 S3 112.2(4) . . ?
C46 C45 S3 130.0(5) . . ?
C51 C46 C47 122.2(5) . . ?
C51 C46 C45 122.9(5) . . ?
C47 C46 C45 114.7(5) . . ?
C48 C47 C46 115.6(5) . . ?
C48 C47 Ir1 128.9(4) . . ?
C46 C47 Ir1 114.8(4) . . ?
C49 C48 C47 122.4(5) . . ?
C49 C48 H48A 118.8 . . ?
C47 C48 H48A 118.8 . . ?
C48 C49 C50 120.0(5) . . ?
C48 C49 N6 120.0(5) . . ?
C50 C49 N6 120.0(6) . . ?
C51 C50 C49 119.4(6) . . ?
C51 C50 H50A 120.3 . . ?
C49 C50 H50A 120.3 . . ?
C50 C51 C46 120.2(6) . . ?
C50 C51 H51A 119.9 . . ?
C46 C51 H51A 119.9 . . ?
C57 C52 C53 119.3(6) . . ?
C57 C52 N6 119.5(6) . . ?
C53 C52 N6 121.1(6) . . ?
C52 C53 C54 120.0(6) . . ?
C52 C53 H53A 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C55 C54 C53 119.9(6) . . ?
C55 C54 H54A 120.1 . . ?
C53 C54 H54A 120.1 . . ?
C54 C55 C56 119.7(6) . . ?
C54 C55 H55A 120.1 . . ?
C56 C55 H55A 120.1 . . ?
C57 C56 C55 120.6(7) . . ?
C57 C56 H56A 119.7 . . ?
C55 C56 H56A 119.7 . . ?
C56 C57 C52 120.6(6) . . ?
C56 C57 H57A 119.7 . . ?
C52 C57 H57A 119.7 . . ?
C63 C58 C59 119.4(6) . . ?
C63 C58 N6 120.6(6) . . ?
C59 C58 N6 120.0(6) . . ?
C60 C59 C58 120.5(6) . . ?
C60 C59 H59A 119.8 . . ?
C58 C59 H59A 119.8 . . ?
C61 C60 C59 120.0(7) . . ?
C61 C60 H60A 120.0 . . ?
C59 C60 H60A 120.0 . . ?
C60 C61 C62 119.8(7) . . ?
C60 C61 H61A 120.1 . . ?
C62 C61 H61A 120.1 . . ?
C63 C62 C61 120.0(7) . . ?
C63 C62 H62A 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C58 C63 C62 120.2(6) . . ?
C58 C63 H63A 119.9 . . ?
C62 C63 H63A 119.9 . . ?
Cl1 C64 Cl2 104.1(8) . . ?
Cl1 C64 Cl3 99.5(9) . . ?
Cl2 C64 Cl3 82.6(7) . . ?
Cl1 C64 H64A 121.0 . . ?
Cl2 C64 H64A 121.0 . . ?
Cl3 C64 H64A 121.0 . . ?
C47 Ir1 C26 95.7(2) . . ?
C47 Ir1 C5 90.2(2) . . ?
C26 Ir1 C5 93.9(2) . . ?
C47 Ir1 N3 96.98(19) . . ?
C26 Ir1 N3 79.5(2) . . ?
C5 Ir1 N3 170.7(2) . . ?
C47 Ir1 N5 80.0(2) . . ?
C26 Ir1 N5 171.75(19) . . ?
C5 Ir1 N5 93.14(19) . . ?
N3 Ir1 N5 93.93(18) . . ?
C47 Ir1 N1 168.45(18) . . ?
C26 Ir1 N1 91.1(2) . . ?
C5 Ir1 N1 80.1(2) . . ?
N3 Ir1 N1 93.41(18) . . ?
N5 Ir1 N1 94.33(18) . . ?
C3 N1 C1 112.3(6) . . ?
C3 N1 Ir1 112.6(4) . . ?
C1 N1 Ir1 135.0(4) . . ?
C16 N2 C7 121.6(6) . . ?
C16 N2 C10 119.5(6) . . ?
C7 N2 C10 118.8(5) . . ?
C24 N3 C22 112.0(5) . . ?
C24 N3 Ir1 114.4(4) . . ?
C22 N3 Ir1 133.5(4) . . ?
C37 N4 C31 119.0(5) . . ?
C37 N4 C28 121.1(5) . . ?
C31 N4 C28 119.8(5) . . ?
C45 N5 C43 112.5(5) . . ?
C45 N5 Ir1 112.6(4) . . ?
C43 N5 Ir1 134.8(4) . . ?
C49 N6 C52 121.5(5) . . ?
C49 N6 C58 119.6(5) . . ?
C52 N6 C58 118.1(5) . . ?
C2 S1 C3 90.4(3) . . ?
C24 S2 C23 89.7(3) . . ?
C44 S3 C45 90.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.901
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.901
_refine_diff_density_max         2.015
_refine_diff_density_min         -1.799
_refine_diff_density_rms         0.154